49
   Energy =     -959.7145635474  kJ/mol
O   -2.2066011  -0.9225118   5.7187693
H   -1.4802284  -0.3993996   6.0572771
H   -1.8022079  -1.7452231   5.4440631
O    3.3479768  -0.6741429   1.1100724
H    3.9397865  -1.2110187   0.5834067
H    3.7487737  -0.6569752   1.9789328
O    2.5913764   2.2808409   3.5250534
H    2.5175091   2.2937973   2.5709952
H    3.0638482   1.4713145   3.7181564
O    1.3896695  -1.2920434   4.6186658
H    1.0290003  -0.6653762   5.2456086
H    0.9308260  -2.1105718   4.8066156
O   -2.3991639  -0.0162080  -0.4565844
H   -1.7213717   0.5958759  -0.1705734
H   -2.9297118   0.4852848  -1.0753535
O    0.7021208  -1.1218748   1.9534980
H    1.5535523  -1.1629257   1.5184917
H    0.9114655  -1.0602707   2.8852871
O   -1.7916743   2.2828382   3.0893409
H   -1.2906168   2.0237338   2.3162578
H   -1.1279973   2.4987995   3.7441271
O    2.3854054   1.9264703   0.6964569
H    2.8467623   2.5128244   0.0971323
H    2.8399030   1.0887445   0.6098627
O   -0.3692899   1.2362563   0.9785431
H    0.4069119   1.7062691   0.6744873
H   -0.0279587   0.4199789   1.3432835
O   -0.6957068  -3.1734442   4.8225892
H   -0.8293753  -4.0120482   5.2638683
H   -0.9260296  -3.3434426   3.9094062
O    3.7970048  -0.3606538   3.7976022
H    3.1220395  -0.8703361   4.2453712
H    4.5899869  -0.5076674   4.3127891
O   -1.2002569  -3.0573398   2.1068731
H   -1.1944210  -3.7812776   1.4809886
H   -0.4681416  -2.5024114   1.8387075
O    0.3489420   2.7188270   4.9029271
H    0.4025439   3.6050124   5.2602136
H    1.1576581   2.6126072   4.4023806
O    0.1677557   0.4630913   6.3683409
H    0.4430155   0.5694900   7.2787049
H    0.2229464   1.3431967   5.9965619
O   -3.4144713  -1.2658455   1.7646594
H   -2.7424053  -1.9419587   1.8486209
H   -3.1900758  -0.8034223   0.9574031
O   -3.2476984   0.3067582   3.7286435
H   -3.3482972  -0.2952266   2.9672764
H   -2.8794283  -0.1592831   4.5028322
H   -2.7096068   1.0866259   3.4952997
49
   Energy =     -959.5609348405  kJ/mol
O    1.9036227   1.5525171  -2.5051626
H    1.5893965   2.3388063  -2.0592226
H    1.2712598   0.8740243  -2.2693323
O    0.8786323   0.2996885   4.3878339
H    1.1498098  -0.1012017   3.5622426
H    0.5868664  -0.4351953   4.9269719
O    1.8077802   3.9257675   3.1658440
H    2.3280950   3.3652362   3.7411078
H    0.9333508   3.5371105   3.1788882
O   -0.0636433   1.5012407   0.6266222
H    0.2087476   2.3161039   0.2051339
H   -0.5292611   1.7823832   1.4140295
O    5.4612707  -1.5333430   1.5999822
H    5.3109713  -0.7025693   2.0506222
H    6.3908887  -1.7153811   1.7360846
O    1.7735851  -0.1159288   1.8938159
H    1.2327681   0.4886045   1.3859697
H    1.7919525  -0.9178293   1.3718297
O    4.3074262   0.8527473   2.4135261
H    4.2114790   1.2337330   3.2861631
H    3.4337146   0.5285488   2.1958692
O    3.1084478   1.9361307   4.7529647
H    2.3909868   1.3207363   4.9026001
H    3.4524946   2.1206063   5.6267220
O    4.8342351   2.5243161   0.2958894
H    4.7326913   2.0034056   1.0922514
H    4.2232470   3.2526109   0.4060328
O   -0.0419199  -0.2832770  -1.4167371
H   -0.3722077   0.2713313  -0.7102169
H   -0.8146804  -0.4866202  -1.9433716
O   -0.6307405   2.3475323   3.2532545
H   -0.3200617   1.6317139   3.8072706
H   -1.4168321   2.6686987   3.6945745
O    1.6701514  -2.0389774  -0.1266895
H    1.0006221  -1.6433037  -0.6843848
H    1.4389770  -2.9671281  -0.0959316
O    2.8494249   4.4920772   0.7817949
H    3.1698402   5.3929655   0.8216144
H    2.5055042   4.3207750   1.6582795
O    0.9040521   3.6086204  -0.8544895
H    0.3627273   4.3045589  -1.2266298
H    1.5782570   4.0697461  -0.3558291
O    4.3553539  -1.3966109  -0.9076654
H    3.4718727  -1.7031296  -0.7042976
H    4.8323659  -1.4743553  -0.0816711
O    4.2608263   1.0120417  -1.6531545
H    4.5001613   1.6092061  -0.9194659
H    4.3238006   0.0763261  -1.3836063
H    3.3750945   1.2206359  -2.0055083
49
   Energy =     -958.2687322101  kJ/mol
O    1.9063248   1.4508781  -2.0909679
H    1.8026161   2.2795415  -1.6236213
H    1.1202936   0.9512988  -1.8709075
O    0.5221522   0.0740749   4.6453156
H    0.6998513  -0.2923400   3.7792819
H    0.0264340  -0.6083306   5.0974634
O    2.3847895   3.3779267   3.6789717
H    2.7351289   2.6555031   4.1997574
H    1.4372975   3.2437510   3.6893249
O   -0.0319925   1.8007743   1.0146673
H    0.4125615   2.5544487   0.6271137
H   -0.4136933   2.1378976   1.8249164
O    5.0301980  -2.3777307   1.4842106
H    5.0783806  -3.1645683   2.0268120
H    4.7525112  -1.6876770   2.0863460
O    1.3835446  -0.2763963   2.1651171
H    1.2229872  -1.0028105   1.5631246
H    1.0207513   0.4890088   1.7197101
O    4.0301687  -0.1297856   2.6813897
H    3.0954149  -0.1624375   2.4788548
H    4.0686075   0.1701428   3.5893636
O    3.1033645   1.0070780   5.1129020
H    2.2427999   0.5998835   5.2102295
H    3.4463247   1.0593574   6.0048080
O    4.9685796   1.5073629   0.6959998
H    4.7410738   0.9754156   1.4583150
H    4.5519541   2.3530519   0.8605734
O   -0.3854685   0.1189278  -1.1158259
H   -1.1939173   0.0755436  -1.6260999
H   -0.6006546   0.6823732  -0.3728081
O   -0.3798981   2.5345833   3.7190110
H   -0.2776946   1.7126333   4.1983896
H   -1.0541012   3.0119106   4.2021880
O    0.9350650  -2.0543609   0.2171313
H    1.7580836  -2.2336562  -0.2371207
H    0.4312599  -1.5236778  -0.3996402
O    3.5387190   3.8508817   1.3318896
H    3.1461001   3.6950954   2.1906284
H    4.0779986   4.6321697   1.4527936
O    1.4673214   3.6514588  -0.3879642
H    2.2240434   3.8844138   0.1495813
H    1.1536422   4.4862105  -0.7353058
O    3.6542119  -2.1599176  -0.7755979
H    4.1561189  -2.3491353   0.0169532
H    3.9991038  -2.7682084  -1.4289607
O    4.0568325   0.3520923  -1.3350057
H    4.4286060   0.8109518  -0.5582058
H    3.9353741  -0.6001232  -1.1597371
H    3.2238157   0.7678531  -1.6272582
49
   Energy =     -957.3792855170  kJ/mol
O    0.3099941   1.3663921   4.2227197
H    0.0386804   0.9471761   3.4063263
H    0.3933564   2.2934339   4.0002439
O    3.4548724   2.8527165  -2.2706250
H    3.7410492   3.4112642  -2.9931059
H    3.9301926   2.0320755  -2.3989623
O    2.1318511  -1.0104756   0.9805838
H    2.0124516  -1.3078871   0.0788403
H    1.3142712  -0.5619109   1.1955348
O    0.8484094   1.6601146  -2.0121992
H    0.4161217   2.1033993  -1.2824888
H    1.6075636   2.2081826  -2.2100825
O    5.5568730   0.0364016   2.9905448
H    5.3802789   0.2157593   2.0672373
H    6.4812379  -0.2102263   3.0145329
O    3.2121741   3.0897220   0.5339426
H    3.6258899   2.2300915   0.6096114
H    3.3743015   3.3551990  -0.3710922
O    3.2507110  -1.5980250   3.5407537
H    2.8122408  -1.6474251   2.6915453
H    4.1422512  -1.3178884   3.3345237
O    4.2836636   0.6062249   0.6631659
H    3.5118698   0.0565815   0.7976190
H    4.5577650   0.4195087  -0.2345293
O    4.3840867   0.2165160  -2.1096775
H    5.0198786  -0.2458175  -2.6554500
H    3.5769438  -0.2895677  -2.2005123
O    0.6108805   4.0055481   3.2216417
H    0.1618344   4.7143810   3.6818207
H    1.5354633   4.2512861   3.2463555
O    0.4789325   2.7887632   0.6268614
H    1.4331882   2.8611378   0.6299023
H    0.1895919   3.4026922   1.3015646
O    4.3915457   2.0908303   4.5706340
H    4.9683384   1.5755062   4.0070717
H    4.1064234   2.8196457   4.0198302
O    1.8777672  -0.8233043  -1.8556924
H    1.4423436  -1.3969068  -2.4859605
H    1.3912640  -0.0006061  -1.9039994
O   -0.1398969   0.3957304   1.6316375
H   -1.0026756   0.0796280   1.3641613
H   -0.0399243   1.2327038   1.1785015
O    3.3846342   4.2272871   2.9662620
H    3.8846666   5.0349929   3.0821509
H    3.4831849   4.0151340   2.0382911
O    2.5280612   0.4020420   4.9781817
H    3.2338771   1.0719823   4.9061432
H    1.6659857   0.7638574   4.6987161
H    2.7528560  -0.4049705   4.4777980
49
   Energy =     -957.1824119282  kJ/mol
O    1.8063854  -0.4563460  -3.7281488
H    1.6225775   0.4596238  -3.9356704
H    0.9768000  -0.7980685  -3.3951848
O   -1.1168460   3.0396933   1.7604268
H   -1.8298031   3.0322760   2.3987750
H   -1.4991046   3.4373941   0.9784014
O    2.7522551   3.8050051  -2.5553345
H    3.2968914   4.4978261  -2.9284584
H    2.1988740   4.2529918  -1.9158592
O   -0.8287853   1.6433977  -2.0027727
H   -0.2914624   1.4719789  -1.2296292
H   -0.2053803   1.9320619  -2.6690238
O    3.4499300  -0.6380694   2.3266337
H    3.4293120   0.3034887   2.1566501
H    4.2592353  -0.7754063   2.8185837
O    0.2842157   1.0335642   0.4371897
H   -0.3086515   1.4584328   1.0567431
H    0.1196858   0.0976963   0.5509106
O    2.8177944   1.8313140   1.2287447
H    2.6434109   2.6740213   1.6474166
H    1.9562591   1.5157009   0.9567216
O    1.4198741   4.2025432   1.9559407
H    0.5291462   3.9013076   2.1340199
H    1.5867403   4.8666322   2.6245158
O    4.1894435   1.7993323  -1.1542786
H    3.7817224   2.4881021  -1.6788841
H    3.7922166   1.8903312  -0.2883795
O   -0.7559916  -1.0535113  -2.5475780
H   -1.0584297  -0.1499852  -2.4580071
H   -1.4300460  -1.4809302  -3.0756073
O   -1.6173758   3.9637864  -0.7779767
H   -2.3609080   4.4607941  -1.1185563
H   -1.5672123   3.1912741  -1.3406130
O    0.0536777  -1.6899905   0.0323947
H   -0.4154887  -2.3885033   0.4882609
H   -0.3271984  -1.6783587  -0.8454717
O    1.1191446   4.9489893  -0.7885614
H    1.3156388   4.7875436   0.1340310
H    0.1886596   4.7427954  -0.8753543
O    1.0537581   2.2519815  -3.9570262
H    1.6944771   2.8714473  -3.6083252
H    0.8117850   2.6118110  -4.8101516
O    2.9111075  -1.9570691  -0.0163959
H    3.1828859  -1.5631622   0.8123532
H    1.9549785  -1.9647303   0.0237281
O    3.6647554  -0.5429307  -1.9649248
H    3.4010877  -1.1075459  -1.2140090
H    2.9751768  -0.5261546  -2.6551316
H    3.8913407   0.3586163  -1.6681795
49
   Energy =     -956.7445228166  kJ/mol
O   -2.3605605  -0.0690903   1.9444773
H   -2.2501241  -0.5377450   1.1174236
H   -2.0538942   0.8184987   1.7601057
O    3.6900167   0.8025214  -2.3779136
H    2.9051941   0.6655241  -2.9081367
H    4.2235126   1.4089573  -2.8912058
O    0.4523799  -2.8991118  -0.0754073
H    0.6593952  -3.2822350  -0.9275883
H    1.2178982  -2.3670534   0.1408032
O    1.3431522   0.1077312  -3.3820346
H    1.2550720  -0.8259109  -3.1912324
H    0.6447275   0.5228992  -2.8763768
O    2.5985661  -2.1049928   3.2309149
H    2.9039458  -1.9491597   2.3374326
H    3.3621404  -2.4577904   3.6873570
O    2.1768952   1.0407899  -0.0246715
H    1.3389115   0.9934433  -0.4844464
H    2.8165287   1.2309942  -0.7106326
O    0.0875494  -3.3993660   2.7267675
H    1.0109336  -3.2370358   2.9187614
H    0.0514388  -3.4815989   1.7739900
O    2.7252758  -1.5405306   0.5919750
H    3.3859881  -1.7756597  -0.0591969
H    2.5611666  -0.6097129   0.4419825
O    4.2061204  -1.8092937  -1.7638697
H    5.0800153  -2.1587817  -1.9371244
H    4.2482164  -0.9002257  -2.0599686
O   -1.2532279   2.4053462   1.1059724
H   -1.7622742   3.2002021   1.2638559
H   -0.4289642   2.5522728   1.5694951
O   -0.2715207   1.0075021  -1.1936402
H   -0.7066036   1.7198594  -0.7255579
H   -0.7995175   0.2338071  -0.9975111
O    1.1733429   0.1830910   4.1159254
H    1.8538113  -0.4456611   3.8761654
H    1.2741070   0.8972208   3.4868654
O    1.6954172  -2.7019367  -2.6734765
H    1.6930958  -3.2831246  -3.4337834
H    2.6223424  -2.5677783  -2.4768489
O   -1.6533314  -1.2668323  -0.4708392
H   -2.2993210  -1.6991794  -1.0290727
H   -0.9647024  -1.9203588  -0.3502384
O    1.3210400   2.3052332   2.2090291
H    1.7966687   3.0657060   2.5426601
H    1.8141176   2.0345769   1.4347740
O   -0.9021804  -1.2236727   3.6628376
H   -1.4851665  -0.7813223   3.0173618
H   -0.5979294  -2.0893155   3.3307541
H   -0.1492696  -0.6539274   3.9092141
49
   Energy =     -956.0854043442  kJ/mol
O   -2.3314271  -0.0901864   2.0231894
H   -2.0389061   0.8020341   1.8381886
H   -2.2303798  -0.5530813   1.1917034
O    3.6527182   0.8358784  -2.4093965
H    4.0468672  -0.0313770  -2.3179315
H    4.3081018   1.3486566  -2.8820296
O    0.5098634  -2.8536295  -0.1086458
H    0.7081538  -3.1904955  -0.9821751
H    1.2702731  -2.3198757   0.1209959
O    1.1089711  -0.1083272  -3.3762774
H    0.4754508   0.4001952  -2.8704038
H    1.9397689   0.3496043  -3.2500830
O    2.6850115  -2.0702194   3.2114990
H    2.9835827  -1.8983414   2.3186584
H    3.4556475  -2.4187153   3.6592959
O    2.1542658   1.0903477  -0.0436248
H    2.7717674   1.2867839  -0.7478661
H    1.3044744   1.0298583  -0.4795685
O    0.1883380  -3.3908291   2.7038388
H    0.1381690  -3.4693158   1.7513819
H    1.1125226  -3.2176110   2.8819671
O    2.7759996  -1.4773675   0.5798183
H    2.5989530  -0.5505958   0.4198183
H    3.4111628  -1.7200564  -0.0936215
O    4.1137577  -1.8683863  -1.8539979
H    3.3783369  -2.3000124  -2.2884015
H    4.8719275  -2.4110421  -2.0697629
O   -1.2715567   2.4011681   1.1759325
H   -0.4381296   2.5539329   1.6208071
H   -1.7859965   3.1884286   1.3532005
O   -0.3147346   1.0291587  -1.1550053
H   -0.7517025   1.7382431  -0.6837203
H   -0.8245102   0.2482902  -0.9400063
O    1.2410779   0.1945213   4.1238887
H    1.9278469  -0.4238331   3.8752176
H    1.3231448   0.9103167   3.4940052
O    1.6588275  -2.6698727  -2.7450635
H    1.5220284  -3.2134218  -3.5207513
H    1.3458327  -1.8026339  -3.0015445
O   -1.6481193  -1.2683605  -0.4053992
H   -2.2948281  -1.7076298  -0.9573607
H   -0.9406814  -1.9058959  -0.3108930
O    1.3302713   2.3250783   2.2213179
H    1.8104762   2.0680359   1.4344356
H    1.8016536   3.0899262   2.5509505
O   -0.8178804  -1.2425801   3.6920081
H   -0.5061887  -2.0975864   3.3398744
H   -0.0696263  -0.6633858   3.9304100
H   -1.4228125  -0.8009157   3.0665680
49
   Energy =     -955.9752964997  kJ/mol
O    0.5658893   2.1144759   2.9927186
H    0.1663170   1.6472315   2.2593183
H    0.9312541   2.9077091   2.6013864
O    3.8626093   1.3644428  -3.5135826
H    4.1961418   1.7893754  -4.3035443
H    2.9106705   1.4179566  -3.5960453
O    1.5106975  -1.2936852   0.3571683
H    0.8776592  -0.5800933   0.4339831
H    1.2932774  -1.7190805  -0.4720594
O    1.2047990   1.2499391  -3.3251341
H    1.0155554   0.3761975  -2.9836464
H    0.9046436   1.8458707  -2.6391140
O    5.1169326  -0.9842243   2.2916833
H    5.9164236  -1.4964935   2.4110384
H    4.9965262  -0.9449122   1.3431011
O    3.8315956   2.1186563  -0.7930748
H    4.0472263   2.1465656  -1.7250489
H    3.9580271   1.2030933  -0.5448596
O    2.4236354  -1.6845434   3.0320767
H    3.3548531  -1.7380868   2.8180253
H    1.9787842  -1.7583383   2.1879719
O    4.0589723  -0.5107521  -0.1617464
H    4.2487090  -0.9171866  -1.0071234
H    3.1555468  -0.7628487   0.0283085
O    4.0438887  -1.2789898  -2.8580685
H    4.1300841  -0.4151943  -3.2609072
H    4.6381465  -1.8376031  -3.3587280
O    1.6559873   4.2786369   1.5142452
H    2.6112901   4.2311460   1.5457470
H    1.4501857   5.1668271   1.8051323
O    1.1326492   2.6764073  -0.8077848
H    2.0620795   2.4521126  -0.7665252
H    1.0533333   3.4690449  -0.2774209
O    4.6736299   1.5947766   3.4036940
H    5.0513365   0.8290800   2.9713774
H    4.6233303   2.2582224   2.7158271
O    1.2768653  -1.5437804  -2.4767231
H    2.1877657  -1.6411455  -2.7535473
H    0.7914736  -2.1563602  -3.0289841
O   -0.2004200   0.8480718   0.6104190
H   -1.1229989   0.7711622   0.3679640
H    0.1505076   1.5080358   0.0127999
O    4.3615703   3.5948557   1.3896778
H    4.3866887   3.1887804   0.5234658
H    5.0872743   4.2186866   1.3833589
O    2.3801185   0.6788776   4.0290980
H    3.2593343   1.0702106   3.8677798
H    1.6715911   1.2275368   3.6429016
H    2.3354210  -0.2394542   3.7022121
49
   Energy =     -955.8820096170  kJ/mol
O    2.4824439  -0.7741115  -2.7971199
H    2.0421869   0.0438481  -3.0272660
H    1.7805033  -1.3448289  -2.4850105
O   -1.1709830   2.3552322   2.2373462
H   -1.7841730   2.0761368   2.9170190
H   -0.8017488   1.5401753   1.8979356
O    2.5606146   3.6647103  -2.1514910
H    1.9899196   4.0224691  -1.4716622
H    2.9072955   4.4339702  -2.6030469
O   -0.8864608   1.1978444  -1.5927310
H   -1.3199672   2.0082990  -1.3261099
H   -0.2525871   1.4715779  -2.2553963
O    3.5745149  -1.1967287   1.2197511
H    2.7250655  -1.6332469   1.1586053
H    3.3852561  -0.3625168   1.6488465
O    0.2086880   0.5457710   0.8289412
H    0.2939832  -0.4028042   0.9226484
H   -0.1142573   0.6706661  -0.0632240
O    2.7182718   1.5154270   1.4944422
H    1.8593461   1.2645808   1.1550692
H    2.5359970   2.2304102   2.1038896
O    1.2483734   3.7399786   2.4997793
H    0.3783378   3.3772623   2.6650860
H    1.3745748   4.3866455   3.1938589
O    4.3842289   2.1495703  -0.6197479
H    3.8978533   2.6891748  -1.2427383
H    3.8247825   2.1153371   0.1559447
O   -1.8875775  -1.3345498  -1.9293357
H   -2.5974390  -1.4742291  -2.5557841
H   -1.7388591  -0.3892607  -1.9420844
O   -1.7311948   3.5083094  -0.2259870
H   -1.7761796   3.2028886   0.6798528
H   -2.4991665   4.0701145  -0.3281910
O    0.5084588  -2.5333218  -1.7850688
H    0.5565629  -3.3737682  -2.2402469
H   -0.3799398  -2.2198215  -1.9533446
O    0.9461044   4.5669681  -0.2422346
H    0.0229846   4.3243517  -0.3117922
H    1.1753839   4.3800911   0.6679078
O    1.1737978   1.6817934  -3.3597018
H    1.6856237   2.4298618  -3.0526525
H    1.0290445   1.8555628  -4.2895953
O    0.9162582  -2.1532699   0.8939993
H    0.5639559  -2.8360331   1.4645856
H    0.7554349  -2.4750807   0.0071933
O    4.3120960  -0.3324010  -1.0685997
H    3.6258719  -0.5222526  -1.7358617
H    4.4528207   0.6279564  -0.9681212
H    4.1001353  -0.7510745  -0.2130468
49
   Energy =     -955.0069723913  kJ/mol
O   -0.2740193   3.1407758  -0.0867114
H    0.0488234   2.5565560   0.5990810
H   -0.9992466   2.6622176  -0.4878082
O    0.8777736  -4.3400333  -1.4415141
H    0.6551807  -5.2343065  -1.6995431
H    0.3021390  -3.7875185  -1.9699301
O    3.3734260  -1.9898662   1.1327179
H    3.6784832  -2.4059322   0.3266903
H    2.5800527  -2.4715365   1.3659640
O    0.1508614  -0.9137819   0.1311022
H    0.2941071  -0.2168254   0.7710893
H    0.3027303  -1.7227575   0.6193088
O    0.7209027  -0.7102132  -4.1830384
H    1.2103251  -0.8754668  -4.9886489
H    1.3750527  -0.7743006  -3.4874582
O   -0.7471625  -2.8161028  -2.9059595
H   -0.3111879  -2.2074264  -3.5020220
H   -1.3602084  -2.2712975  -2.4127930
O    3.3231407   1.6090019  -1.3799786
H    3.0215157   0.7309702  -1.6122155
H    3.4917176   1.5637307  -0.4390304
O    3.3924569  -3.2287558  -1.4610934
H    4.0810988  -3.6333667  -1.9882685
H    2.6399833  -3.8115200  -1.5611964
O    2.1348959  -0.8010293  -1.8794722
H    1.4738577  -0.8659690  -1.1905145
H    2.6694116  -1.5878161  -1.7740646
O   -2.1648592  -0.9162394  -1.2400280
H   -2.9246411  -1.2394360  -0.7561616
H   -1.4508799  -0.9304154  -0.6029377
O    0.8352142  -3.3793201   1.1238930
H    0.7832144  -3.8980536   0.3213577
H    0.4401076  -3.9354364   1.7950685
O   -2.0707365   1.7899768  -1.8668814
H   -2.9269624   2.1809152  -2.0397853
H   -2.2588584   0.8681964  -1.6914325
O    3.3829084   0.7144633   1.3389173
H    4.1033598   0.9257096   1.9323615
H    3.4145481  -0.2381178   1.2526651
O    0.7579146   1.2366100   1.7557329
H    0.5173532   1.3616637   2.6735254
H    1.7126164   1.1709228   1.7647311
O   -0.0171440   1.9932822  -3.8373172
H   -0.8348020   1.8763550  -3.3539802
H    0.2585586   1.1045674  -4.0609807
O    1.3841060   3.1137001  -2.0246689
H    0.7890152   3.2379570  -1.2613781
H    2.1585813   2.5703472  -1.7856265
H    0.9077153   2.7356335  -2.7877568
49
   Energy =     -954.2830613949  kJ/mol
O   -2.9652071  -3.9129243   1.0300729
H   -2.0320773  -4.0546462   0.8718484
H   -3.3935752  -4.2224327   0.2322279
O   -0.8332835  -0.9505755  -5.2494665
H   -0.9755196  -0.7317354  -6.1701886
H   -0.3881753  -0.1849123  -4.8868514
O    1.8553818  -1.2553263  -2.3673648
H    2.7986399  -1.3173665  -2.5165840
H    1.4798565  -1.9434846  -2.9162456
O   -1.3919073  -3.9312155  -2.3762394
H   -0.9708620  -4.0330206  -1.5228885
H   -2.1898138  -4.4559551  -2.3142329
O   -4.3987947   1.6594377  -1.4215207
H   -4.5619501   2.5444367  -1.0959314
H   -3.4499617   1.6182293  -1.5392878
O   -2.5319217  -1.5509036  -3.1037011
H   -2.0602935  -2.3251907  -2.7972740
H   -2.1685529  -1.3765241  -3.9716908
O   -1.2351460  -0.1280168   0.7991569
H   -1.3763726   0.2499819  -0.0686122
H   -0.4545009  -0.6725508   0.6995214
O    0.4408769   0.8431991  -3.5264506
H    0.9540233   1.6189299  -3.7517810
H    1.0684562   0.2531669  -3.1094884
O   -1.7902526   0.7243972  -1.7413139
H   -2.0597822  -0.0770861  -2.1894540
H   -1.0456049   1.0448469  -2.2499032
O   -3.9676115  -4.7157294  -1.5032741
H   -4.5166870  -5.4978153  -1.5553223
H   -4.5149396  -4.0143955  -1.8559977
O    0.7249543  -3.0017098  -4.0004225
H    0.2518145  -2.4661054  -4.6369113
H    0.0515575  -3.5541914  -3.6039983
O   -5.0408682  -2.3339594  -2.4278782
H   -4.2742737  -1.9772712  -2.8761611
H   -5.7557149  -2.2303611  -3.0556622
O    1.0759281  -1.7548282   0.2476363
H    1.8092656  -1.5564436   0.8296250
H    1.4082639  -1.5665744  -0.6298400
O   -0.2678587  -4.1534712   0.1671852
H    0.2714843  -4.9071844   0.4056737
H    0.3013439  -3.3970730   0.3076180
O   -5.2166480  -0.6304032  -0.1404698
H   -5.2620820  -1.2016617  -0.9069232
H   -5.0053905   0.2324232  -0.4964926
O   -3.3595497  -1.4115769   1.3700747
H   -4.0966036  -1.0986448   0.8123915
H   -3.2216698  -2.3722925   1.2690780
H   -2.5401518  -0.9145765   1.1863263
49
   Energy =     -954.0063656134  kJ/mol
O   -5.0179505  -1.3914587   1.9056387
H   -4.6525235  -1.9311509   1.2048915
H   -4.3126275  -1.3236246   2.5488877
O    1.2461673   0.7644272  -1.0427397
H    1.9182231   0.6052696  -1.7052057
H    1.4672277   0.1672034  -0.3283817
O    0.5483940   1.6943008   2.7435759
H    1.2623966   1.9722632   3.3169768
H    0.6064989   2.2783138   1.9876633
O   -1.3641794  -1.6390692   1.0795408
H   -1.9237912  -2.3065283   0.6830761
H   -1.7574631  -1.4742046   1.9362781
O   -4.0224547   3.1474340  -2.2602654
H   -4.3864344   4.0128077  -2.4460028
H   -3.3482115   3.3073506  -1.6002093
O   -1.4974387   0.2401057  -0.9096054
H   -0.5938305   0.3435390  -1.2073385
H   -1.4346833  -0.3360962  -0.1480908
O   -3.8544490   2.6065000   1.9352962
H   -3.3058887   2.2638234   2.6406369
H   -3.2456496   2.7682025   1.2148332
O    0.6415265   3.0532074   0.3258103
H    1.1905127   3.8197851   0.1620300
H    0.9876889   2.3805375  -0.2603108
O   -2.1634550   2.8074843  -0.2056858
H   -1.9733964   1.8990510  -0.4390909
H   -1.3041661   3.2022042  -0.0584786
O   -3.6333707  -2.8406311  -0.1036414
H   -3.9149112  -3.7301563  -0.3165524
H   -3.6911843  -2.3657991  -0.9325222
O    1.2936104  -0.6680113   1.1800454
H    1.0732306  -0.0175826   1.8465486
H    0.5443588  -1.2632799   1.1687020
O   -3.5636049  -0.9912926  -2.1628828
H   -2.7429554  -0.5461081  -1.9526536
H   -3.5038956  -1.1744767  -3.1002886
O   -1.9940526   1.5357725   3.8532807
H   -2.0166044   2.0101670   4.6841192
H   -1.1050296   1.6689242   3.5250127
O   -2.6722465  -1.1112787   3.4915645
H   -2.4559375  -0.2243656   3.7787001
H   -2.5297707  -1.6555557   4.2657185
O   -5.5104179   0.9778343  -1.4651925
H   -5.1114279   1.7933434  -1.7678525
H   -4.9194507   0.2920005  -1.7754198
O   -5.5761976   0.9509580   1.0516620
H   -5.5841624   0.9704936   0.0760901
H   -5.3944400   0.0527169   1.3867929
H   -4.9434056   1.5993499   1.4140815
49
   Energy =     -953.4170773014  kJ/mol
O    0.0727800   1.9834199   1.7418941
H    0.0439648   2.8034393   1.2493606
H    0.8649423   1.5450125   1.4318471
O    1.3945174  -1.5525634  -0.7114296
H    1.9074725  -2.2920906  -0.3861176
H    1.7971254  -0.7846385  -0.3063995
O   -2.3802408  -1.8070027  -2.5765496
H   -2.6405490  -2.6536490  -2.9388766
H   -1.5211955  -1.6350862  -2.9616952
O   -3.8356213   0.5239463  -2.8816469
H   -3.4501075  -0.3505148  -2.8311676
H   -4.7112929   0.3798088  -3.2398019
O    2.0499988   3.0952927  -3.9945323
H    2.8389021   3.2051842  -4.5250102
H    1.5447901   2.4235777  -4.4521504
O    0.0852386  -0.8403904  -3.1467756
H    0.7882245  -1.4131316  -2.8407861
H   -0.0120300  -0.1882810  -2.4531306
O   -1.8698162   2.3853565  -3.4921263
H   -1.2681413   2.1412244  -4.1951469
H   -2.5969927   1.7685778  -3.5736716
O    0.0660739   4.3261373   0.0905745
H    0.1343694   5.1776934   0.5218972
H   -0.7345787   4.3845711  -0.4303787
O    0.2282919   1.1784596  -5.0205422
H    0.2950582   0.3562985  -4.5353156
H    0.2317399   0.9150425  -5.9405698
O    2.3725350   0.7930254   0.4905875
H    3.1944103   0.7831304   0.9807654
H    2.4917345   1.4810550  -0.1638268
O   -1.3269970  -1.6821550   0.1150889
H   -1.7932765  -1.8080720  -0.7110949
H   -0.4039572  -1.6409281  -0.1342084
O   -3.6055627   1.8717537  -0.3803948
H   -3.2155309   2.6953132  -0.6727583
H   -3.7715878   1.3850483  -1.1874913
O   -2.2585763   4.1711688  -1.4790270
H   -2.0844751   3.8012896  -2.3443185
H   -2.7796516   4.9546961  -1.6534307
O    1.8361183   2.7049845  -1.2990711
H    2.0628784   2.8980218  -2.2085587
H    1.4642927   3.5214797  -0.9660054
O   -0.4183378   1.1299658  -1.4525597
H   -0.9762228   1.6323652  -2.0460330
H    0.3698380   1.6638525  -1.3546054
O   -1.9773821   0.5774524   1.1269975
H   -1.1911160   1.1109406   1.3491717
H   -2.5870298   1.0697059   0.5454463
H   -1.7250256  -0.2786866   0.7326272
49
   Energy =     -953.0171304791  kJ/mol
O   -0.0339808  -1.8321833   4.5711342
H   -0.4116093  -2.6033559   4.1485934
H    0.9118827  -1.9535472   4.4907344
O    2.3487959  -4.2902426  -2.0928080
H    2.9716309  -4.6290466  -1.4500486
H    2.2538341  -4.9972819  -2.7307178
O    4.1864629  -1.7751067   0.0866631
H    3.6743583  -1.5885836  -0.6999813
H    4.1466532  -2.7268288   0.1788127
O    1.8056285  -4.1878957   2.0842389
H    2.1621282  -3.5573252   2.7096508
H    0.9958657  -4.4967793   2.4901038
O   -2.4191112  -0.8057916  -0.1609546
H   -2.9867369  -0.7137280  -0.9259230
H   -1.5383363  -0.6344675  -0.4937232
O    0.5586094  -3.2879994  -0.1979004
H    1.0670210  -3.5203540   0.5788751
H    0.9989137  -3.7405391  -0.9170604
O    1.0560282   0.8113823   1.5871726
H    0.8275208   0.3228653   0.7966115
H    1.9286457   0.4953671   1.8206772
O    2.5695862  -1.4793026  -2.2580587
H    2.4987576  -2.4131085  -2.4551404
H    3.0283739  -1.1090990  -3.0119250
O    0.2890507  -0.6539064  -0.6206547
H    0.8158410  -0.4299896  -1.3875996
H    0.4764889  -1.5789657  -0.4625930
O   -0.7769571  -4.1427216   3.2098170
H   -1.3281381  -3.9235888   2.4587967
H   -1.2845640  -4.7896886   3.6993271
O    3.7667899  -4.6516214   0.2461497
H    3.1474229  -4.7767599   0.9648820
H    4.4845367  -5.2541174   0.4402871
O   -1.9966077  -3.5289275   0.9041261
H   -1.2349194  -3.5853901   0.3275029
H   -2.3777646  -2.6717396   0.7149185
O    3.5310355  -0.3594843   2.2340279
H    3.8106000  -0.8388795   1.4543644
H    4.2461808   0.2518965   2.4090478
O    2.6818217  -2.2964238   3.9307989
H    3.3156329  -2.5214893   4.6115927
H    3.0867685  -1.5705486   3.4564840
O   -2.9730541   0.1741945   2.3369527
H   -3.5018846   0.9715494   2.3573183
H   -2.8751818  -0.0250948   1.4060628
O   -0.6318685   0.3181579   3.3926295
H   -1.5342649   0.2948704   3.0220568
H   -0.4154671  -0.5153479   3.8515676
H    0.0285137   0.5260203   2.7049710
49
   Energy =     -951.8624799354  kJ/mol
O    2.2668703   3.5942849  -0.2754869
H    2.1899594   3.1224435   0.5535497
H    3.0966789   3.2944553  -0.6461232
O    2.6026651  -3.1578098   0.5857722
H    2.1315013  -2.3416142   0.7521476
H    2.3258590  -3.7426623   1.2908801
O    4.4239909  -1.6243460  -2.5919157
H    3.6751941  -2.2202617  -2.5981641
H    4.8062040  -1.7284262  -1.7207488
O    4.0430670   0.5170978   0.7545128
H    4.3762666   1.0799305   0.0559080
H    4.5901109  -0.2670070   0.7123935
O   -2.0312074  -0.6933834  -1.0212120
H   -1.2712682  -1.0001334  -1.5154267
H   -2.7743470  -1.1484064  -1.4168746
O    1.5795930  -0.6870951   0.4883198
H    0.8966366  -0.2888118   1.0275713
H    2.3312954  -0.1023786   0.5826668
O    1.1696808   1.1624770  -3.4489983
H    0.9283080   0.3270313  -3.0494725
H    2.1228954   1.1253383  -3.5255081
O    2.1546517  -3.3332082  -2.1484810
H    2.0725370  -4.1827404  -2.5813821
H    2.2618549  -3.5456311  -1.2215315
O    0.4819277  -1.0766644  -1.9793484
H    0.8576854  -1.9109012  -2.2598950
H    0.9180951  -0.8839980  -1.1495961
O    2.1778628   1.9846049   2.0346655
H    2.1656634   2.4219277   2.8858125
H    3.0306578   1.5517584   1.9995093
O    5.1158275  -2.0310874   0.1790351
H    5.9081109  -2.4831280   0.4685133
H    4.3994422  -2.6039150   0.4520040
O   -0.9598700   0.0067473   1.4248041
H   -1.5070774  -0.4910065   0.8176333
H   -1.3585385  -0.1397611   2.2823879
O    3.9777565   0.8691400  -3.4229433
H    4.1456335  -0.0334810  -3.1528619
H    4.4041621   0.9475580  -4.2761022
O    4.6124335   2.3511302  -1.2410788
H    4.5007676   1.9293456  -2.0928298
H    5.4294195   2.8428806  -1.3221142
O   -1.5887098   2.0459916  -0.5053508
H   -1.9267768   1.2543430  -0.9235070
H   -1.2922544   1.7541977   0.3565203
O    0.3837538   2.9586461  -1.8474155
H    0.6874692   2.2924331  -2.4924758
H   -0.3917394   2.6405974  -1.3477746
H    1.1057538   3.2270090  -1.2483471
49
   Energy =     -951.7441523058  kJ/mol
O   -3.1268524  -3.6080177  -0.7274878
H   -2.3881971  -3.2646454  -1.2298175
H   -3.8997760  -3.2405177  -1.1557214
O   -2.9005247   3.4048468  -3.3040271
H   -3.3318945   4.0726621  -3.8367503
H   -2.4920161   2.8177024  -3.9398207
O    0.5466587   1.4396681  -2.5453975
H    0.3092041   2.2982561  -2.1956928
H   -0.0500523   1.3071186  -3.2817520
O   -3.0878554  -0.6270105  -3.3378776
H   -3.8768678  -1.1685879  -3.3400427
H   -2.4061530  -1.1976002  -2.9835325
O   -2.2755443   0.6931571   2.6372362
H   -2.2039187   1.2630426   3.4027109
H   -2.1193671   1.2722613   1.8915162
O   -3.9015533   1.3509223  -1.6376978
H   -3.5657732   0.6745264  -2.2255680
H   -3.8670829   2.1560822  -2.1538185
O   -0.6152617  -1.5625951   1.9627606
H   -0.9287687  -0.7404526   2.3391201
H   -0.1785166  -1.3039503   1.1514605
O   -0.8447044   3.7401581  -1.4325087
H   -1.5325724   3.8793718  -2.0831304
H   -0.5079147   4.6167501  -1.2480897
O   -1.8568561   1.6605075   0.1547609
H   -1.4238771   2.4557373  -0.1550617
H   -2.6318564   1.5773935  -0.4005028
O   -5.1567070  -2.2214286  -2.1765175
H   -5.5644899  -1.5871980  -1.5871823
H   -5.8863189  -2.7444597  -2.5081137
O   -1.6526814   1.3318121  -4.5925053
H   -1.4118554   1.2690320  -5.5165793
H   -2.2046467   0.5658885  -4.4358322
O   -5.7958962  -0.1456819  -0.4062441
H   -5.3291463   0.5723956  -0.8332811
H   -6.6791517   0.1937722  -0.2631292
O   -0.1380164  -0.3699195  -0.5721665
H    0.4596834   0.0871393  -1.1635238
H   -0.7979230   0.2848200  -0.3448104
O   -1.2082269  -2.2080199  -2.1538348
H   -0.7559333  -1.5980542  -1.5714057
H   -0.5059806  -2.6491091  -2.6314766
O   -4.5523330  -0.8883258   2.0734139
H   -3.9556710  -0.1805589   2.3161316
H   -4.9687352  -0.5851244   1.2668599
O   -2.8629541  -2.7495471   1.6444543
H   -3.5606221  -2.0989233   1.8497196
H   -2.9648260  -3.1056771   0.7416923
H   -1.9739294  -2.3699463   1.7775854
49
   Energy =     -951.7280265274  kJ/mol
O   -2.7547996  -0.5049636   5.7349356
H   -1.9698791  -0.0926023   6.0950874
H   -2.4287914  -1.2730267   5.2662682
O    2.8772265   0.0193221   1.0902448
H    3.3832739  -0.5257049   0.4879883
H    3.2607451  -0.1532040   1.9498956
O    2.3284049   2.5853883   3.9112281
H    2.3765664   2.7828987   2.9760697
H    2.7259161   1.7188152   3.9942171
O    0.8329181  -1.0077598   4.4772040
H    0.5187545  -0.4599907   5.1963016
H    0.2746089  -1.7845048   4.5056509
O   -3.0072038   2.6834961   1.0217088
H   -3.3318944   3.2183899   0.2976122
H   -2.0553789   2.6990958   0.9235395
O    0.1957941  -0.1695852   1.9357662
H    0.4199345  -0.3679613   2.8447542
H    1.0265194  -0.2318187   1.4647313
O   -2.5431853   3.2558038   3.8827568
H   -1.6145268   3.1305525   4.0770680
H   -2.5770552   3.3636946   2.9324602
O    2.3620227   2.7809261   1.0750253
H    2.6780122   1.9054856   0.8523018
H    2.9336782   3.3736148   0.5873970
O   -0.4381528   2.5464360   1.7005959
H    0.3715367   2.9101154   1.3428370
H   -0.2491405   1.6165631   1.8249422
O   -1.4924347  -2.6101859   4.2894463
H   -1.7397244  -2.5182124   3.3695333
H   -1.7342782  -3.5084177   4.5142634
O    3.3202611  -0.1683956   3.7917754
H    2.6048957  -0.6865246   4.1600767
H    4.0956920  -0.4518140   4.2757509
O   -1.9617652  -1.7719718   1.6818286
H   -1.1476930  -1.2846019   1.5568954
H   -2.0143428  -2.3502861   0.9211451
O   -0.0323658   2.9388468   5.1246191
H    0.7673047   2.8348692   4.6092870
H    0.0887154   3.7655346   5.5912858
O   -0.2664166   0.6026621   6.4195604
H    0.0355510   0.6367530   7.3270320
H   -0.1805911   1.5021172   6.1041785
O   -4.0390555   0.1921476   1.8087375
H   -3.7077224   0.9434438   1.3171854
H   -3.3709165  -0.4833100   1.6938529
O   -3.9135684   1.1418762   4.1663269
H   -4.0423846   0.7497085   3.2821344
H   -3.4833184   0.5115894   4.7744462
H   -3.4158649   1.9795454   4.1135335
49
   Energy =     -951.4830000520  kJ/mol
O   -0.4746899  -1.2450783   2.3243725
H   -0.2929792  -1.7770375   1.5498714
H   -0.9006252  -0.4596802   1.9814726
O    3.2902347   2.4321868  -2.5648161
H    3.4808978   3.2328621  -3.0530966
H    4.1457939   2.0266726  -2.4254318
O    3.7798201  -1.4797803  -2.5497243
H    3.0307813  -0.9727039  -2.8622392
H    4.0418048  -2.0095229  -3.3024447
O    0.0882544   0.1839780  -1.0841067
H    0.1649555  -0.7329246  -0.8209379
H    0.8485876   0.6111193  -0.6900319
O    4.4312780   2.6199640   3.0653882
H    4.7570789   2.0426988   2.3751202
H    5.1628315   2.6989065   3.6773105
O    2.1135150   1.8118789  -0.1414328
H    2.3888319   2.3234717  -0.9019094
H    1.6511508   2.4385865   0.4147220
O    3.6814978  -1.4907742   2.0253614
H    4.0590863  -0.7032806   1.6340404
H    3.4276948  -2.0320218   1.2780420
O    5.3462354   0.6991229  -1.8166749
H    6.2489746   0.6840087  -2.1339834
H    4.9732419  -0.1302866  -2.1146801
O    4.4845250   0.8717339   0.9026342
H    3.6595576   1.2295525   0.5751501
H    5.0411505   0.8035951   0.1271495
O   -1.4642017   1.0755755   0.9604859
H   -2.4059426   1.2096697   0.8556332
H   -1.1580046   0.8309316   0.0874200
O    1.8261851   0.0942472  -3.3691947
H    2.1913384   0.9759164  -3.2972661
H    1.0612357   0.1037124  -2.7942041
O    0.4222518   2.9551357   1.7272182
H   -0.3721938   2.4571623   1.5355680
H    0.1149510   3.8491010   1.8763609
O    2.9333639  -2.9332662  -0.3492195
H    3.2603602  -2.4893323  -1.1314262
H    3.3346988  -3.8014796  -0.3806357
O    0.2328838  -2.4571901  -0.1432794
H   -0.3137059  -3.1399214  -0.5318268
H    1.1268445  -2.7879141  -0.2287614
O    1.9346417   1.7765895   3.8462057
H    2.8269934   2.0767402   3.6745393
H    1.3979054   2.2395501   3.2032182
O    1.7443452  -0.7078899   3.4775522
H    1.8226269   0.2491971   3.6508787
H    0.8879800  -0.9241810   3.0627721
H    2.4908793  -1.0330169   2.9398117
49
   Energy =     -951.4481607810  kJ/mol
O   -0.2512750   4.1829896   0.6980269
H    0.5149931   4.5769838   0.2815500
H   -0.6807494   3.6938776  -0.0035232
O    4.3021418   4.0794277   0.6902446
H    4.6184450   3.3011196   0.2319433
H    5.0901533   4.5958860   0.8580538
O    4.2279755   0.2134494   2.1407192
H    4.5306058   0.5446132   1.2953810
H    5.0255990  -0.0712144   2.5863811
O    2.0757694  -1.4827668   1.6454040
H    2.8682274  -0.9953887   1.8697342
H    2.1453844  -2.2966136   2.1440606
O    3.0295054   2.1232719  -4.0785132
H    3.2878921   1.2921039  -3.6807102
H    2.9525896   1.9286778  -5.0123592
O    4.4636968   1.5176368  -0.2063521
H    3.5117547   1.5543499  -0.2975098
H    4.7641070   1.0780650  -1.0015764
O    1.5256576  -0.9880445  -1.0582548
H    0.5733683  -0.9851302  -1.1530586
H    1.6811976  -1.4057977  -0.2114131
O   -1.2580656   2.6360703  -1.5152705
H   -0.5292735   2.8611228  -2.0932538
H   -2.0331878   2.9730167  -1.9641625
O    3.7567717  -0.1182316  -2.5182772
H    4.2237232  -0.8400601  -2.9387189
H    2.9836055  -0.5267543  -2.1294656
O    2.0723503   5.1813454  -0.6257808
H    2.8785302   4.8869371  -0.2024026
H    2.1664027   6.1317885  -0.6863061
O    3.0545448   2.7171235   2.9110336
H    3.4530400   1.8546056   2.7965100
H    3.4647173   3.2619922   2.2396709
O   -0.2201006   0.1515549   2.0136448
H    0.5404797  -0.4286821   1.9873042
H   -0.5911212   0.1009334   1.1329448
O   -1.1376234  -0.0432045  -0.6777666
H   -1.9970326  -0.4483999  -0.7921504
H   -1.2412702   0.8418398  -1.0267727
O    1.1932087   3.2381013  -2.4109400
H    1.5896226   4.0590367  -2.1197833
H    1.7630260   2.9336421  -3.1169600
O    1.8321920   1.6634828  -0.2454435
H    1.5702358   2.2074609  -0.9879515
H    1.6049547   0.7720303  -0.5091230
O    0.5296077   2.5491735   2.4999718
H    0.2364523   3.1677731   1.8045725
H    0.2561448   1.6343113   2.2988978
H    1.4930198   2.6077970   2.6434499
49
   Energy =     -951.3214170304  kJ/mol
O    2.3901050   0.1796894   4.2299258
H    2.9494189  -0.5963591   4.2022149
H    2.8911903   0.8531276   3.7703110
O    4.8315673  -3.2735353  -0.7894324
H    4.5985248  -2.6691089  -1.4938550
H    5.5987879  -3.7413266  -1.1186667
O    4.3415858   1.4937909  -1.0551855
H    5.0142820   1.2576805  -0.4167632
H    4.1948580   0.6920720  -1.5567520
O    4.2739347  -1.5574372   1.2801612
H    4.6863879  -2.1673369   0.6688053
H    4.8252881  -0.7758821   1.2480321
O    0.3791166  -3.4537128  -0.0845142
H    1.0634835  -4.1211635  -0.0397618
H   -0.2654697  -3.8115230  -0.6947040
O    1.9189221  -1.2092269  -0.3583026
H    1.3611417  -1.9863237  -0.3290989
H    2.5790308  -1.3621540   0.3175088
O    2.6056468  -4.7962282   0.3974256
H    3.3783903  -4.3881987   0.0072581
H    2.7217445  -4.6776140   1.3399240
O    3.8171801  -1.1254105  -2.2513163
H    3.6129914  -1.1195282  -3.1862621
H    2.9644381  -1.1751345  -1.8197960
O    0.3828129   0.8260105   0.6913702
H    0.9463581   1.5991176   0.6674235
H    0.8672502   0.1607473   0.2029066
O    3.9295866  -2.1799892   3.8640945
H    4.2308199  -2.0271704   2.9686861
H    4.7331917  -2.2874592   4.3725434
O    5.7351031   0.8116760   1.3482011
H    6.6594460   0.9306167   1.5656739
H    5.2698308   1.3866718   1.9554512
O    2.2602474  -4.2673641   3.1976763
H    2.1879964  -5.0111666   3.7954965
H    2.8782608  -3.6749264   3.6253775
O    2.4940367   2.6919298   0.4733001
H    2.3124770   3.5652019   0.1264816
H    3.0763467   2.2933230  -0.1731355
O    3.8365310   2.1844713   2.7879197
H    3.9847600   2.9540591   3.3371137
H    3.3212733   2.5114263   2.0507215
O   -0.0715847  -2.7809884   2.6046698
H   -0.1101082  -3.0081145   1.6758097
H    0.6637875  -3.2896521   2.9457567
O    0.2195566  -0.2793751   2.9618690
H    0.0860736  -1.2382635   2.8397991
H    1.0289409  -0.0966464   3.4753794
H    0.2294895   0.1889847   2.1058749
49
   Energy =     -951.2750159443  kJ/mol
O    2.1481202  -0.6622830  -2.1181966
H    3.0835242  -0.8163546  -1.9873046
H    2.0138935   0.2450771  -1.8451909
O   -0.4061038   1.8043923   0.4680885
H   -0.1096080   1.8411691   1.3772578
H   -1.1202789   2.4398038   0.4227297
O   -0.3037998  -1.2878801   3.4327024
H    0.4448687  -1.8714881   3.5541457
H   -0.9866109  -1.6533779   3.9948692
O    1.9912607  -2.9362099   3.5740158
H    2.0410497  -3.6240159   4.2375632
H    2.8160415  -2.4587019   3.6610444
O    2.9401954   2.6656852   3.7864339
H    2.1113257   2.2202174   3.6121217
H    2.8280178   3.0496819   4.6558096
O    0.7988590   1.2200373   2.8089718
H    0.2407513   0.6812966   3.3694408
H    1.3263936   0.5897647   2.3187526
O    4.2296908  -1.5026144   2.9591077
H    4.6371395  -0.6457452   3.0840555
H    4.7536488  -1.9200838   2.2757055
O    4.9065463  -0.9051746  -1.3585874
H    4.9004011  -0.0714859  -0.8887187
H    5.5869061  -0.8008531  -2.0234775
O    5.0197948   1.2369132   2.8268881
H    5.8547205   1.5848557   3.1394363
H    4.3576950   1.7505724   3.2890887
O    1.8528296   2.0071307  -1.1548130
H    1.7174300   2.6586044  -1.8426359
H    1.0535060   2.0428637  -0.6297832
O   -1.0108055  -1.0254887   0.6669268
H   -0.7947246  -1.1362285   1.5926140
H   -0.9086535  -0.0874492   0.5072453
O    2.2542940  -3.7540654   0.8158573
H    2.0906532  -3.5675156   1.7401257
H    3.1732796  -3.5222165   0.6833328
O    4.9577922  -2.8490255   0.6216299
H    5.0486511  -2.2491918  -0.1185022
H    5.6328438  -3.5118914   0.4775280
O    4.1517390   1.1517858   0.1851645
H    3.6145410   1.8782870  -0.1302172
H    4.5285258   1.4703081   1.0051806
O    2.2102046  -0.4935068   1.3258582
H    2.8114114  -0.9538783   1.9110589
H    2.7762457   0.0566022   0.7847216
O    0.7695281  -2.2747644  -0.6763264
H    1.3388330  -2.8152902  -0.0967494
H    0.0897065  -1.7995939  -0.1622824
H    1.2981956  -1.6595969  -1.2187886
49
   Energy =     -950.6916083765  kJ/mol
O    0.3052045   3.1520902  -1.1497622
H    0.1788060   3.0319092  -0.2087886
H   -0.0244395   2.3434795  -1.5413422
O    2.4986988  -3.2383878   1.3135257
H    2.4680642  -2.6574101   0.5536720
H    2.5085664  -4.1199660   0.9412708
O    2.4934547  -0.1201658   3.6377164
H    3.2439681  -0.6842312   3.4522137
H    1.7305739  -0.6632297   3.4403697
O   -0.0723417  -0.1545664   0.5883702
H   -0.2034149  -0.8097889   1.2734647
H   -0.0794960   0.6824192   1.0523262
O    5.7276760   1.4411731  -1.2788040
H    6.6607134   1.3846845  -1.4839905
H    5.5883459   0.7719417  -0.6090520
O    2.3467648  -1.1020356  -0.3084530
H    1.5444860  -0.6786182  -0.0036290
H    2.2955206  -1.0543224  -1.2628893
O    4.5753158   0.1924324   0.7622726
H    4.8588735  -0.4266701   1.4346998
H    3.7928393  -0.2071259   0.3828848
O    4.5108147  -1.9017469   2.7233480
H    5.1326963  -2.3737546   3.2768129
H    3.9874192  -2.5885742   2.3108232
O    4.1648260   3.2413290   0.4920797
H    3.7183381   2.7288358   1.1657640
H    4.8631521   2.6675195   0.1775411
O   -0.5802861   0.5396784  -1.9843266
H   -1.4507808   0.4794129  -2.3773384
H   -0.6772098   0.1337108  -1.1231371
O    0.4361247  -1.9607051   2.6908007
H   -0.1116447  -2.4494451   3.3047496
H    1.0233053  -2.6178073   2.3175890
O    1.8134008  -0.4514140  -2.9813090
H    1.7619561  -1.0148694  -3.7531398
H    0.9175388  -0.1413060  -2.8504829
O    2.5191128   2.3333728   2.5863821
H    2.5881949   1.4368431   2.9139694
H    2.7750222   2.8804581   3.3287158
O    0.0564730   2.4116122   1.5420841
H   -0.5891482   2.8345635   2.1078904
H    0.8852801   2.5064996   2.0110473
O    3.6804745   1.7244587  -3.1716877
H    4.4430357   1.4380987  -2.6693436
H    3.0924256   0.9694600  -3.1665088
O    2.7906729   3.5294259  -1.6138041
H    1.8388043   3.3995460  -1.4427400
H    3.3089765   3.4814994  -0.7884254
H    3.1213937   2.8950836  -2.2774450
49
   Energy =     -950.4417945976  kJ/mol
O   -0.7879402   1.1688986  -3.5640356
H   -0.9847397   0.4857931  -2.9233421
H   -0.6421348   1.9555583  -3.0389082
O    4.0248907   0.0285184   1.4532453
H    3.6248265  -0.4686348   0.7400563
H    4.7603688   0.4846098   1.0447066
O    2.3899698   4.0945331  -2.2374901
H    2.8519973   3.9210983  -1.4175497
H    2.6189965   4.9977801  -2.4555334
O    0.5850679   1.0119664  -0.2048966
H    0.3870783   1.8440850  -0.6341168
H    0.9295187   1.2603502   0.6527225
O    4.9310949  -1.8279246  -4.3957744
H    5.2505420  -1.5941428  -5.2670671
H    5.3879876  -2.6414534  -4.1830042
O    2.6643623  -0.6572385  -0.9578527
H    2.1954087  -1.4471508  -1.2261291
H    1.9767879  -0.0075241  -0.8130635
O    4.6341462   0.3629801  -2.5047229
H    4.9829860  -0.3142638  -3.0839488
H    3.9270926  -0.0705382  -2.0272416
O    5.6893557   1.5976650  -0.2783643
H    6.6190778   1.8186872  -0.2272038
H    5.5910749   1.1689108  -1.1282831
O    3.2277148   2.1546379  -4.0764681
H    3.7883964   1.6136487  -3.5207541
H    2.9508842   2.8743606  -3.5097094
O   -1.0587461  -0.7153527  -1.4187832
H   -1.9309065  -0.9160122  -1.0797798
H   -0.6537692  -0.1795255  -0.7370691
O    2.1622300   1.8851067   1.8704099
H    1.9837451   2.1150114   2.7820777
H    2.8319788   1.2034391   1.9215670
O    0.9003583  -2.5477504  -2.0669851
H    0.7207105  -3.4621020  -1.8489502
H    0.0892936  -2.0865189  -1.8541686
O    3.6128662   3.5231208   0.0201764
H    3.0869409   3.1033671   0.7006620
H    4.3755043   2.9535879  -0.0791545
O   -0.0995470   3.1986911  -1.7601989
H    0.7047636   3.6754277  -1.9643016
H   -0.7203663   3.8774647  -1.4961893
O    2.0110656  -1.7867712  -4.5480143
H    1.6291836  -2.1311632  -3.7409136
H    2.9544380  -1.9014226  -4.4350772
O    1.3425454   0.6704896  -4.8535238
H    2.0639068   1.2612475  -4.5657245
H    1.5945653  -0.2676954  -4.7614351
H    0.5140921   0.8636054  -4.3754474
49
   Energy =     -950.1912299956  kJ/mol
O    0.5463406   3.0910388  -3.4322685
H    1.4396176   3.4340969  -3.4470549
H    0.6281432   2.1946880  -3.7574067
O    3.6074616   4.8871035  -0.7740050
H    3.5772664   4.5958612  -1.6851128
H    3.9027440   5.7961265  -0.8223436
O    2.2110816   2.3673348   2.4095507
H    2.0891061   2.5322990   3.3443020
H    1.8240902   1.5039597   2.2657715
O    1.0256865  -0.1016272   1.7403620
H    0.7536180  -0.7228917   2.4155364
H    1.5726821  -0.6162113   1.1471924
O    4.7436046  -0.8995870  -1.8711828
H    5.3445012  -0.3978520  -1.3206954
H    5.2795108  -1.6076947  -2.2278889
O    4.3761226   2.5936941   0.6365879
H    4.3777695   3.5107403   0.3629551
H    3.8812538   2.5885997   1.4556912
O    2.2395719  -0.9581729  -0.5349065
H    3.0758732  -1.3512937  -0.7837183
H    2.3413051  -0.0286728  -0.7386984
O    1.0134344   0.4043765  -4.2410394
H    0.6654845   0.1246659  -5.0875287
H    0.6282334  -0.2037900  -3.6104802
O    6.2500253   0.8181588  -0.4027538
H    7.0121026   0.6398099   0.1479559
H    5.7258098   1.4364458   0.1059411
O    3.3324748   3.8587156  -3.3995998
H    3.7022205   2.9876804  -3.5425584
H    3.6485687   4.3778368  -4.1388218
O    1.1652298   4.3080223   0.5906288
H    1.9571340   4.5653128   0.1188868
H    1.4695954   3.6807928   1.2462171
O   -0.9439464   0.7271138  -0.2110997
H   -0.3671661   0.4842599   0.5129153
H   -0.7484547   0.0898191  -0.8977508
O    0.0876839  -1.1357660  -2.1268360
H   -0.3437391  -1.9836115  -2.2311599
H    0.8702236  -1.3267133  -1.6100942
O    3.6061394   1.1422498  -3.4986229
H    2.8645924   0.7078282  -3.9196184
H    4.1295417   0.4271850  -3.1372593
O    2.3863022   1.6381748  -1.0477028
H    2.7842577   1.6152646  -1.9177360
H    3.0724032   1.9872645  -0.4791494
O   -0.3764592   3.0865900  -1.0398313
H   -0.0062208   3.0740139  -1.9425777
H   -0.5815681   2.1849299  -0.7281826
H    0.2176304   3.5495541  -0.4194222
49
   Energy =     -950.0846987934  kJ/mol
O    2.1091086  -0.2119483  -3.7257219
H    2.8894823   0.3367054  -3.8021882
H    2.1357932  -0.5433487  -2.8283296
O    3.2671885   4.0954180  -3.3334670
H    3.5553520   4.8927089  -3.7774717
H    3.4349946   4.2630818  -2.4063309
O   -1.0493664   4.7787360  -1.8512286
H   -1.5194380   5.5898409  -2.0435637
H   -1.7332977   4.1596367  -1.5966599
O   -2.8405853   2.7464636  -1.1645208
H   -3.7811128   2.9228295  -1.1520947
H   -2.6564173   2.3661462  -0.3058637
O    3.6087883   4.2393942  -0.5948020
H    2.7374348   4.4089857  -0.2372646
H    4.1737737   4.8807401  -0.1643159
O    0.9750764   4.2614330   0.0123583
H    0.3040720   4.7020564  -0.5086555
H    0.5567054   4.1036930   0.8584878
O   -1.9510822   1.4320751   1.1110102
H   -2.5518372   0.9119872   1.6443518
H   -1.3714813   0.7877804   0.7050565
O    2.3532260  -1.0025209  -0.9684312
H    2.7928652  -1.8411457  -0.8295898
H    2.9818316  -0.3486458  -0.6632205
O   -0.5894614   3.6616422   2.1613370
H   -0.3728445   3.6216109   3.0926403
H   -1.0257833   2.8293152   1.9804885
O    4.3403130   1.5642628  -3.6537156
H    5.0881557   1.4608497  -4.2418382
H    4.0718504   2.4760731  -3.7649861
O    0.5015819   3.7255600  -4.0064049
H   -0.0452242   4.0855107  -3.3083434
H    1.3975574   3.8269095  -3.6857688
O   -1.9169757   0.5019353  -2.7250909
H   -1.4789336   0.0952733  -1.9776977
H   -2.3503265   1.2726617  -2.3589774
O   -0.3533841  -0.0121756  -0.4792861
H    0.1720789  -0.7943100  -0.3119371
H    0.2785626   0.6425648  -0.7756128
O    3.8845558   1.3430280  -0.9220069
H    4.0515665   2.1966031  -0.5227974
H    4.3046499   1.3932870  -1.7804044
O    1.1883220   1.9237069  -1.4225846
H    2.1129086   1.6982319  -1.3218281
H    1.0745034   2.7122714  -0.8924312
O    0.0352952   1.2148236  -4.2128738
H   -0.7299545   0.9405847  -3.6730854
H    0.2188008   2.1676255  -4.1095307
H    0.8239366   0.6777018  -4.0085933
49
   Energy =     -949.2351042414  kJ/mol
O    1.8893796   1.5312307  -2.5006865
H    1.5861818   2.3160945  -2.0447138
H    1.2514308   0.8569506  -2.2678369
O    0.9786842   0.3811068   4.4156718
H    1.1841920  -0.0849842   3.6055008
H    0.2462776   0.9521753   4.1847763
O    1.7661157   4.0247478   3.4680316
H    1.7325734   4.7900584   4.0416394
H    2.2856139   3.3839106   3.9531094
O   -0.0687444   1.4642224   0.6024902
H    0.2067211   2.2760218   0.1771061
H   -0.5073744   1.7499946   1.4036077
O    5.4673725  -1.5773836   1.5462236
H    5.2992178  -0.7692910   2.0305391
H    6.3924401  -1.7641890   1.7049841
O    1.7850259  -0.2286480   1.8103664
H    1.7973186  -1.0309567   1.2888294
H    1.2355272   0.3743485   1.3100688
O    4.2565318   0.7725875   2.4037606
H    3.3980888   0.4165455   2.1753731
H    4.1296997   1.1711744   3.2645122
O    3.0555892   1.9792187   4.6847511
H    3.4382197   2.0164251   5.5611420
H    2.3375464   1.3513974   4.7628940
O    4.7981726   2.4504426   0.3373732
H    4.6857840   1.9015791   1.1132397
H    4.1895030   3.1773808   0.4675012
O   -0.0506728  -0.3144864  -1.4551761
H   -0.3813256   0.2142470  -0.7292554
H   -0.8254709  -0.5106222  -1.9815504
O   -0.6190065   2.4839677   3.1794381
H    0.0641259   3.1421909   3.3056265
H   -1.4094927   2.8867253   3.5382823
O    1.6817630  -2.1363574  -0.2450749
H    1.0019912  -1.7260323  -0.7792985
H    1.4337585  -3.0599642  -0.2090828
O    2.8511179   4.5038140   0.9421627
H    3.2630799   5.3675937   0.9469846
H    2.5330578   4.3846796   1.8368672
O    0.9343457   3.6241208  -0.8215351
H    0.4045461   4.3261334  -1.1988174
H    1.5863379   4.0765339  -0.2866708
O    4.3627359  -1.4424948  -0.9627858
H    4.8295024  -1.5241392  -0.1313326
H    3.4829225  -1.7701243  -0.7772096
O    4.2462416   0.9717569  -1.6548958
H    4.3132923   0.0312065  -1.4037887
H    3.3603233   1.1828610  -2.0052805
H    4.4807750   1.5554435  -0.9089135
49
   Energy =     -949.0461457385  kJ/mol
O    1.4221692   3.4719187  -0.3332105
H    2.1860188   3.1652641  -0.8214195
H    0.7140242   2.8879304  -0.6040232
O    5.5632909   2.2070495   0.2710382
H    6.4704533   2.4796961   0.1347612
H    5.6223478   1.2768678   0.4881224
O    4.4637699   0.1554230   3.7682957
H    5.1259558  -0.0279227   4.4344380
H    4.8354204  -0.1931391   2.9582144
O    1.8298777  -0.7605416   4.0150704
H    2.7545379  -0.5148652   3.9927576
H    1.6867989  -1.0756416   4.9073101
O    4.8897676  -2.3583451  -0.5581566
H    5.3510449  -3.1968158  -0.5517375
H    3.9683901  -2.5922229  -0.6686822
O    4.9690347  -0.2308565   1.1723185
H    4.0465478  -0.0460143   0.9970973
H    5.1509120  -1.0314992   0.6806446
O    0.8775697  -1.7124959   1.5009686
H    1.1159948  -1.7482590   2.4271035
H    0.0156111  -1.2968291   1.4909893
O   -0.4412611   1.4312295  -1.1372586
H   -1.0773291   1.6550477  -1.8163566
H    0.2174730   0.9046862  -1.5896664
O    2.0908335  -2.4871989  -0.8972451
H    1.6740320  -3.2562850  -1.2853616
H    1.6465640  -2.3716255  -0.0575316
O    3.6408963   2.3755254  -1.7454761
H    3.9535014   2.9330555  -2.4577186
H    4.3742170   2.3364356  -1.1318279
O    4.2655490   2.8610299   2.7599452
H    4.7535375   2.7611731   1.9427872
H    4.3487768   2.0123747   3.1943514
O    0.2808349   1.5125129   3.2809144
H   -0.2873846   1.1276114   2.6139597
H    0.8078717   0.7797910   3.5990372
O   -1.1853861   0.1617712   1.2406176
H   -1.0448503   0.5874567   0.3951042
H   -2.1368342   0.0999162   1.3229074
O    1.8674336   0.1920172  -1.8367528
H    2.1042114  -0.7351336  -1.8501336
H    2.6411237   0.6421526  -2.1753278
O    2.4265185   0.5266032   0.8811687
H    1.8831796  -0.1991564   1.1876114
H    2.2327338   0.5933608  -0.0536266
O    1.8048752   3.2642526   2.1963986
H    1.6658435   3.3213236   1.2322416
H    1.2322337   2.5835165   2.5974791
H    2.7440678   3.1085552   2.4105507
49
   Energy =     -949.0122737545  kJ/mol
O    0.0383084   2.0704196   1.7267581
H    0.0038146   2.8648723   1.1943049
H    0.8371570   1.6261426   1.4433678
O    1.4723001  -1.4501982  -0.8188619
H    2.0024748  -2.2081762  -0.5734328
H    1.8705231  -0.7169691  -0.3501991
O   -2.3117728  -1.7839583  -2.5873375
H   -1.4767460  -1.6250395  -3.0270265
H   -2.5959348  -2.6376758  -2.9133277
O   -3.8672559   0.5220344  -2.8141207
H   -4.7501695   0.3324776  -3.1309536
H   -3.4332164  -0.3305045  -2.7888533
O    2.4942093   2.4542355  -3.8961947
H    3.0070385   3.0234479  -4.4696533
H    1.7382125   2.1994276  -4.4247711
O    0.1470956  -0.8479935  -3.2326283
H    0.9577448  -1.1360944  -2.8134660
H    0.4358003  -0.2997239  -3.9619439
O   -1.8582340   2.3944722  -3.4401620
H   -2.6717755   1.9056050  -3.5626786
H   -1.4231434   1.9568128  -2.7087238
O   -0.0332090   4.3564574  -0.0066461
H   -0.8563405   4.4009963  -0.4927759
H    0.0334325   5.2051131   0.4306110
O    0.1655094   1.3639880  -5.0323148
H   -0.6031069   1.7980398  -4.6626131
H    0.0067765   1.3577019  -5.9760391
O    2.3520656   0.8383882   0.5280911
H    2.4440966   1.5314929  -0.1253517
H    3.1781709   0.8526762   1.0109959
O   -1.2410505  -1.6338913   0.0754431
H   -1.6992733  -1.7724701  -0.7532179
H   -0.3157389  -1.5948693  -0.1656520
O   -3.6791283   1.8553741  -0.2973789
H   -3.3124394   2.6937553  -0.5775708
H   -3.8096434   1.3669997  -1.1099720
O   -2.4326353   4.2093197  -1.4587706
H   -2.9657174   4.9833849  -1.6390422
H   -2.2821623   3.8161519  -2.3182054
O    1.7485289   2.6755641  -1.3022374
H    2.0756284   2.8002615  -2.1929157
H    1.3934747   3.5292692  -1.0553053
O   -0.5709682   1.1858797  -1.4485662
H    0.2421152   1.6818039  -1.3547266
H   -0.3157161   0.3937827  -1.9210912
O   -1.9680812   0.5911497   1.1414512
H   -2.6119368   1.0708329   0.5868886
H   -1.6858462  -0.2412361   0.7175846
H   -1.2021404   1.1538055   1.3626722
49
   Energy =     -948.6720064156  kJ/mol
O    2.5613313   1.7933928  -0.0756850
H    3.4231731   1.5409979   0.2550364
H    2.2807388   1.0486353  -0.6071504
O    3.0355480  -4.2394483   3.4682047
H    2.1248204  -4.3712197   3.7310028
H    3.1977662  -3.3091040   3.6231108
O    0.3214017  -4.2470568   0.7319431
H   -0.0375621  -5.0080076   0.2759277
H    1.2701786  -4.3571696   0.6723709
O    3.6378599  -1.6442103   0.5493685
H    3.6747010  -2.6003248   0.5309551
H    3.0317658  -1.4138490  -0.1545029
O    0.8656347   0.6501136   5.8290100
H    0.4570591  -0.0900038   5.3805198
H    0.2099211   0.9375216   6.4640592
O    2.9813597  -1.4501926   3.2590627
H    3.1270236  -1.3968666   2.3147166
H    3.5155814  -0.7452332   3.6244265
O    0.3389853  -1.3171408   3.9378948
H    0.0642950  -2.2322119   3.9930443
H    1.2672215  -1.3586611   3.7087552
O    0.1483089  -4.1367806   3.5862832
H   -0.4518268  -4.7497817   4.0104506
H    0.0096023  -4.2746277   2.6494748
O   -0.7196252   0.1283186   1.8916357
H   -0.4396118  -0.4080959   2.6330554
H   -0.6583958  -0.4558992   1.1361280
O    5.0064183   0.6715506   0.9375965
H    4.8392852  -0.2482326   0.7328606
H    5.8262179   0.8726090   0.4866470
O    3.0510171  -4.3839836   0.8471503
H    3.5559123  -5.1191375   0.5000468
H    3.1475028  -4.4537144   1.7967183
O    4.4889125   0.8788615   3.6712590
H    4.8782753   0.9425677   2.7993706
H    5.2172770   1.0372689   4.2714619
O   -0.4361980  -1.7540436  -0.2916641
H   -0.2227265  -2.6294939   0.0306217
H   -1.2702870  -1.8631367  -0.7480033
O    1.8551517  -0.6572878  -1.3395550
H    0.9867387  -1.0077158  -1.1422978
H    1.9395257  -0.7454257  -2.2887462
O    2.0514823   2.3358214   4.0173987
H    2.9177731   1.9336963   3.9566790
H    1.5979219   1.8281764   4.6900285
O    0.8592017   2.1205459   1.8148303
H    0.2315056   1.3736736   1.8339358
H    1.3084307   2.2281709   2.6743626
H    1.5030292   2.0240422   1.0879474
49
   Energy =     -948.6437181638  kJ/mol
O   -5.5064749  -1.4129785  -0.7348579
H   -4.8965615  -1.5003809  -0.0025890
H   -5.4719396  -0.4850628  -0.9664419
O    1.4445055   1.1829420  -0.5834208
H    2.0133970   1.1939855   0.1860542
H    0.9092586   0.3970853  -0.4748329
O   -1.6762022   2.0958687  -3.4865956
H   -1.4063369   2.4573182  -2.6425706
H   -1.1367541   1.3129847  -3.5958645
O   -0.7768162   2.8711618  -0.8031948
H    0.0944469   2.4878399  -0.7041189
H   -0.6497982   3.8037113  -0.6297899
O   -1.6603462  -2.3835898  -4.5560027
H   -1.2912677  -2.8466482  -5.3078067
H   -1.0194765  -1.7015707  -4.3560345
O   -0.5137852  -0.6814032  -0.8458764
H   -1.3156994  -0.2099248  -0.6211699
H   -0.6418286  -1.5583389  -0.4847117
O   -4.2578557  -1.2466649  -4.7178309
H   -4.2200044  -0.3215368  -4.4758462
H   -3.3442496  -1.4963558  -4.8550520
O   -0.2632179  -0.3134190  -3.5636197
H    0.6549639  -0.0906250  -3.7157914
H   -0.3050713  -0.5365904  -2.6339455
O    2.2746122   0.6812386  -3.2832224
H    3.1826757   0.4489557  -3.4763971
H    2.2801457   0.9209085  -2.3567350
O   -3.4811853  -1.3362955   1.3155853
H   -3.1370950  -0.4551757   1.1703922
H   -3.7841114  -1.3290156   2.2233485
O   -2.6059572   0.8952608   0.0309502
H   -3.3744978   1.1201872  -0.4930773
H   -2.0747272   1.6912792   0.0317021
O   -2.5918218  -3.9246757  -2.3604293
H   -2.0567103  -3.4755981  -3.0145212
H   -2.2188745  -3.6572265  -1.5206481
O   -4.1865336   1.4424638  -3.8875855
H   -4.5549615   2.0221256  -4.5539971
H   -3.2825006   1.7391226  -3.7847795
O   -4.9840463   1.2677013  -1.3347050
H   -5.6091511   1.9430954  -1.0721444
H   -4.8374614   1.4258598  -2.2670944
O   -1.6015652  -3.0380594   0.1774974
H   -1.2279311  -3.7261978   0.7276922
H   -2.2684820  -2.6270177   0.7271501
O   -4.8268918  -2.7798433  -2.7811779
H   -4.0270887  -3.3079349  -2.5978202
H   -5.1024033  -2.2695524  -1.9963963
H   -4.6985432  -2.1989389  -3.5546520
49
   Energy =     -948.5906413238  kJ/mol
O    0.6392975  -0.4301782   4.2780530
H    1.4387959  -0.8835560   4.5447029
H    0.8995310   0.4871287   4.1963352
O    6.6822786   0.2082191   0.4017547
H    6.1409253  -0.4744243   0.7977167
H    7.5498006  -0.1883299   0.3242574
O    3.7177540   2.9143034   0.3530668
H    3.8263241   2.1266125  -0.1794807
H    4.4452694   2.8861640   0.9741793
O    4.1079229   0.6868350   3.5085015
H    3.3683462   1.2881559   3.5938873
H    4.8500443   1.2491342   3.2873076
O    1.9320137  -3.0586577  -1.2194681
H    1.7229622  -2.2100960  -1.6094577
H    1.6502269  -3.6988550  -1.8726104
O    4.4237623  -0.9706663   1.3182297
H    4.1788655  -0.4313589   2.0699107
H    4.1640532  -1.8581206   1.5648614
O    1.5489558  -0.3559414  -1.9269836
H    1.2763776  -0.0443779  -2.7898165
H    2.4411558  -0.0256248  -1.8234402
O    3.9689933   0.4396413  -0.9740602
H    4.0396796  -0.1482790  -0.2222594
H    4.8390256   0.4254058  -1.3724225
O   -0.0001990   0.5682423   0.2526727
H    0.5079134   0.2884603  -0.5085073
H    0.4468076   1.3553029   0.5634331
O    3.2519354  -1.4993121   4.8582351
H    3.4772788  -1.6684657   5.7728162
H    3.7816229  -0.7395948   4.6171706
O    5.9436142   2.2655558   2.0849806
H    6.6121713   2.9018781   2.3379169
H    6.4010460   1.6528592   1.5094719
O    3.4729067  -3.2341870   2.7036771
H    3.9221052  -4.0668885   2.8474831
H    3.4367256  -2.8284022   3.5696338
O    1.2657557   2.8535386   1.3107104
H    0.8114191   3.6546239   1.0505339
H    2.1482411   2.9514416   0.9536587
O    1.7581560   2.1068123   3.8474380
H    1.4903365   2.5023611   3.0181822
H    1.6430455   2.8032046   4.4936876
O    0.9815505  -3.3403011   1.3402102
H    1.8020814  -3.3951991   1.8296656
H    1.2520827  -3.2818803   0.4241039
O   -0.2412982  -1.2483466   2.0211756
H   -0.1473215  -0.5527773   1.3432838
H    0.2111913  -2.0697297   1.7514190
H    0.0733801  -0.9397444   2.8917662
49
   Energy =     -948.5416019616  kJ/mol
O   -3.0752348  -4.3908890  -0.0785508
H   -2.5643278  -4.5859650  -0.8638983
H   -3.9261103  -4.1052804  -0.4106502
O   -2.8343249   1.3980568  -4.7429457
H   -3.4142081   2.0378988  -5.1554853
H   -2.9174881   0.6140555  -5.2854188
O   -0.0245715  -1.2654494  -4.5490041
H    0.0605817  -0.3349187  -4.3423334
H   -0.8606106  -1.3333770  -5.0097380
O   -3.4731228  -2.4175700  -3.3330960
H   -4.2540508  -2.5644628  -2.7997807
H   -2.9149465  -3.1741878  -3.1547148
O   -1.3595388   1.3011714   1.4261132
H   -0.6911169   1.6120862   2.0363552
H   -0.9623961   1.4054918   0.5616791
O   -2.8563465   0.0581535  -2.2850615
H   -2.9043679  -0.8104715  -2.6838544
H   -3.0757010   0.6607586  -2.9954148
O    0.0188622  -1.6242461  -0.1435914
H    0.0019096  -0.7174397  -0.4489860
H    0.2051982  -2.1384590  -0.9289036
O   -0.1189866   1.5267859  -3.9761070
H   -0.9962311   1.7143755  -4.3094289
H    0.4560027   2.1082251  -4.4732660
O   -0.4882152   0.8699612  -1.1874819
H    0.0236385   1.3154867  -1.8622886
H   -1.2904827   0.6000167  -1.6339660
O   -5.2335082  -2.7942781  -1.1486054
H   -5.1168294  -1.9868093  -0.6483739
H   -6.1726969  -2.9719801  -1.1017232
O   -2.7260816  -1.2051829  -5.6408863
H   -2.9522095  -1.5731729  -6.4948774
H   -3.2050968  -1.7451217  -5.0125060
O   -4.0717419  -0.5961963   0.0483937
H   -3.7357382  -0.1491744  -0.7282170
H   -4.2712973   0.1090938   0.6636944
O    0.4199589  -3.0027456  -2.5779647
H    1.3089054  -3.3339041  -2.7042953
H    0.2972087  -2.3692587  -3.2847023
O   -1.8123457  -4.5151159  -2.5967752
H   -0.9325867  -4.1391214  -2.6192151
H   -1.7331671  -5.3396825  -3.0760163
O   -4.0854053   1.7099928   1.3837130
H   -3.1486317   1.7592190   1.5731422
H   -4.5084390   2.0290950   2.1806243
O   -2.2223341  -2.1865027   0.8814512
H   -2.8934874  -1.5134827   0.6605824
H   -2.5094359  -3.0773644   0.6055461
H   -1.3536656  -1.9597239   0.4991268
49
   Energy =     -948.4781706783  kJ/mol
O   -0.7489954   0.9548163   0.4530429
H   -1.2535590   1.7604194   0.3422703
H   -1.1730696   0.3242012  -0.1286244
O    3.9003003  -4.9010695  -1.0302611
H    4.6282343  -5.4022486  -1.3973889
H    3.7788689  -5.2623233  -0.1524221
O    4.9619942  -1.4470271   1.6007642
H    4.5913565  -0.6035291   1.8595888
H    5.8542993  -1.4332191   1.9463828
O    3.3123788   0.6144380   2.3277442
H    3.5447208   1.4466543   2.7391862
H    2.7448489   0.1817433   2.9653462
O    1.7029058  -0.9650675   3.8237059
H    1.6301162  -0.8944250   4.7753164
H    0.8108098  -0.8310936   3.5042265
O    2.8530896  -3.1194798   2.4043284
H    2.4116583  -2.5799556   3.0599986
H    3.6371151  -2.6220168   2.1726261
O   -0.7337167  -0.5563743   2.8904742
H   -0.7570677   0.0878461   2.1831652
H   -1.1156204  -1.3462673   2.5082833
O   -1.6883184  -1.2209727  -0.9665846
H   -1.8601610  -1.8197263  -0.2400755
H   -2.4955464  -1.2294329  -1.4805521
O    3.1398388  -5.6618331   1.4529095
H    3.4407864  -6.3887867   1.9977217
H    3.0861437  -4.9183773   2.0531108
O    1.2797726  -4.7349930  -1.8741780
H    0.8967098  -5.5128174  -2.2792748
H    2.2118680  -4.9382571  -1.7984603
O    4.5019832  -2.1405418  -1.0983599
H    4.7449427  -1.8895946  -0.2073787
H    4.2955266  -3.0730009  -1.0371485
O    1.9824427   1.0757137  -0.1428885
H    2.3925114   0.9140013   0.7065490
H    1.0432539   1.0792412   0.0408591
O   -1.5895808  -2.7350561   1.2923389
H   -2.1242344  -3.4685345   1.5956642
H   -0.7381795  -3.1245513   1.0941958
O    0.5438311  -2.0636374  -2.5633667
H    0.7540436  -2.9820699  -2.3956060
H   -0.1828606  -1.8717416  -1.9709594
O    0.8437049  -3.2195156   0.4494324
H    1.5730946  -3.2442349   1.0684889
H    1.0092334  -3.9504490  -0.1457044
O    2.5649806  -0.6826927  -1.8897011
H    3.2997186  -1.2506783  -1.5901380
H    1.7861135  -1.2139134  -2.1414078
H    2.3359216  -0.0147407  -1.2162341
49
   Energy =     -948.4698871562  kJ/mol
O   -0.5333007   2.9446723  -1.9662019
H    0.1720951   3.2214488  -2.5507213
H   -0.5167671   1.9886462  -2.0061021
O    6.0990603  -0.0539428  -1.6738934
H    5.6604229   0.7842733  -1.8182622
H    6.9837901   0.0764066  -2.0146477
O    3.0043602  -1.6951315  -0.0485672
H    3.2765286  -1.7382811  -0.9650353
H    3.7344464  -1.2675744   0.3986691
O    2.3131747   0.7032189  -3.2705386
H    2.8210838  -0.0899184  -3.4402817
H    1.5147031   0.3904807  -2.8456985
O    3.5142388   4.9691084   0.3917391
H    3.7056334   4.1064707   0.7592655
H    3.6289212   4.8586883  -0.5519275
O    4.2580385   1.8773472  -1.7362261
H    3.5233669   1.4999475  -2.2196291
H    4.3152498   2.7789232  -2.0520406
O    1.0893201   1.8095307   1.6602868
H    2.0164999   1.9176303   1.4493284
H    0.8674083   0.9399919   1.3278583
O    5.2629578  -0.2892032   0.9968867
H    5.8140618  -0.7293747   1.6437134
H    5.7987905  -0.2611358   0.2044558
O    3.7136795   2.1552973   0.9384753
H    4.3025640   1.5487381   1.3869753
H    3.8449673   1.9734127   0.0081352
O    1.6449719   3.3182172  -3.8391126
H    1.3221974   3.5862252  -4.6992518
H    1.9161860   2.4081197  -3.9575051
O    4.0089745  -1.5392380  -2.7686242
H    4.1872007  -2.3542952  -3.2374190
H    4.8743696  -1.1936687  -2.5506233
O    3.8171979   4.4891409  -2.4948602
H    3.0497140   4.3374454  -3.0460482
H    4.3342618   5.1349219  -2.9759663
O    0.6052053  -0.6788396   0.4135179
H    1.4652894  -1.0785853   0.2858077
H    0.1166751  -1.3202417   0.9290688
O   -0.0998136   0.1612969  -2.0494322
H   -0.7513260  -0.4041404  -2.4637551
H    0.0241274  -0.2140473  -1.1778781
O    0.9953744   5.8216065   0.6775680
H    0.8655639   6.3455408   1.4678169
H    1.9277369   5.6059211   0.6831550
O   -0.2284310   3.6050243   0.4884909
H    0.2007418   4.4755648   0.5892649
H   -0.3504651   3.3767128  -0.4523423
H    0.2662241   2.9090896   0.9609069
49
   Energy =     -948.4372072647  kJ/mol
O    1.0515392   4.4152615   0.8181148
H    0.4463699   4.3022436   0.0854155
H    1.8414307   4.7830939   0.4223599
O    4.7164645   2.9794583  -0.1758187
H    4.8687361   3.9229970  -0.2248020
H    3.8414415   2.8582031  -0.5438990
O    4.9583336  -0.6432598   0.8885531
H    5.6138536  -1.1749780   1.3395750
H    5.4371430  -0.2306299   0.1699925
O    2.6847132  -1.5128882  -0.3862656
H    2.5116851  -2.4533597  -0.3485044
H    3.4567058  -1.3886113   0.1654896
O    2.1552004   3.4050085  -5.1898980
H    1.8207008   2.5143317  -5.0866690
H    1.9450552   3.6369167  -6.0942811
O    5.7862146   0.7958694  -1.3131042
H    6.6689592   0.8301131  -1.6811268
H    5.6155742   1.6892203  -1.0153506
O    1.3014210   0.8129081  -4.2864520
H    2.0816198   0.4505120  -3.8671548
H    1.0630884   0.1657456  -4.9499499
O   -0.6223414   4.0059715  -1.4758401
H   -1.5228781   4.3284238  -1.4456847
H   -0.7071188   3.0771477  -1.6902005
O    3.3065914   0.0685154  -2.5936127
H    4.2337820   0.2674840  -2.4648481
H    3.1156712  -0.6128370  -1.9492840
O    3.3058064   5.4289676  -0.6377894
H    2.9160219   5.3677218  -1.5096657
H    3.4844519   6.3617156  -0.5198137
O    3.9913787   1.7558228   2.1854926
H    4.2703660   0.8659405   1.9707209
H    4.3818764   2.3010524   1.5027865
O    0.5346480   0.2420389   0.3212425
H    1.2269970  -0.3886827   0.1245337
H    0.3153268   0.6295426  -0.5258646
O   -0.5223293   1.2651092  -2.1605485
H    0.0458241   1.1242809  -2.9176616
H   -1.3111038   0.7593048  -2.3550941
O    1.7831850   4.5627294  -2.7374752
H    1.8783196   4.3713290  -3.6703024
H    0.8381411   4.6263940  -2.6007634
O    2.3579832   2.3353184  -1.2437223
H    2.1427056   3.0390726  -1.8554713
H    2.6096463   1.6002868  -1.8025115
O    1.4894131   2.1025079   1.8048403
H    2.4368211   1.9607080   1.9905728
H    1.3314455   2.9864565   1.4229153
H    1.1315293   1.3991954   1.2308575
49
   Energy =     -948.2052906997  kJ/mol
O   -3.0959978  -4.5640344   1.2855613
H   -2.1448109  -4.5270688   1.1869294
H   -3.4174454  -4.8146633   0.4197046
O   -0.9702833  -0.8734778  -4.6629074
H   -0.3728991  -1.6160914  -4.5762566
H   -1.2046703  -0.8610769  -5.5906791
O    0.4977206  -1.1018127  -1.4231625
H    0.7984089  -1.6604160  -2.1396820
H    0.4079303  -0.2341542  -1.8168091
O   -1.2334785  -3.9938004  -1.9973986
H   -1.9773864  -4.5957822  -2.0057799
H   -0.8483640  -4.1003778  -1.1278128
O   -2.5008667   2.2924682  -2.0970064
H   -2.5305130   3.2347748  -1.9325965
H   -1.6061208   2.1288465  -2.3945108
O   -2.6779125  -1.6854515  -2.5313241
H   -2.0697566  -2.3730181  -2.2606771
H   -2.2791710  -1.3071858  -3.3147598
O   -1.9882624  -0.6190215   1.8822752
H   -2.2194579  -0.2174228   1.0449471
H   -1.1262225  -1.0067281   1.7325347
O   -0.0336594   1.1953487  -3.0426330
H    0.6686961   1.7404030  -3.3968418
H   -0.3100028   0.6511467  -3.7797420
O   -3.1465662   0.1433215  -0.4899765
H   -3.0351125   1.0235869  -0.8485322
H   -2.8638362  -0.4400730  -1.1939408
O   -3.7308523  -5.1750535  -1.4176781
H   -4.3493274  -4.5225257  -1.7456221
H   -4.1476882  -6.0159784  -1.6046124
O    0.5847544  -2.9145774  -3.6861075
H    0.0109479  -3.5458823  -3.2524585
H    1.2588817  -3.4503789  -4.1036245
O   -5.0652561  -2.8900825  -2.1815405
H   -5.7360227  -2.8153361  -2.8600215
H   -4.3190888  -2.4003310  -2.5268363
O    0.5127485  -1.7947308   1.1570032
H    1.2766191  -1.5293640   1.6687976
H    0.6797911  -1.4497034   0.2801314
O   -0.3557421  -4.3152675   0.6278655
H    0.0492322  -3.5021909   0.9291188
H    0.2539834  -5.0015465   0.8982491
O   -5.4354506  -1.2918431   0.1841313
H   -5.4934332  -1.8879176  -0.5623166
H   -4.8454486  -0.5975132  -0.1085374
O   -3.9254545  -2.2504280   1.9922169
H   -3.1735965  -1.6333808   2.0706252
H   -4.5969062  -1.9137653   1.3693234
H   -3.6256572  -3.1444661   1.7412124
49
   Energy =     -948.1353290495  kJ/mol
O    1.4792835   1.9825507  -2.5985540
H    2.2872635   1.5767057  -2.2850107
H    1.1250662   1.3559196  -3.2292004
O    4.2475104   1.6398921   0.9438921
H    4.7835946   2.4031675   1.1580783
H    4.6239248   0.9291423   1.4625424
O    0.5250007   0.2621909   3.4200064
H    0.1596305   0.6100295   4.2332494
H   -0.2009286  -0.2110833   3.0139406
O   -1.1449589  -1.4584669   1.9644183
H   -1.9909997  -1.7924782   2.2619122
H   -0.6085080  -2.2410712   1.8395094
O    0.6877214  -3.5174902   1.5237341
H    0.5449937  -4.4394535   1.7369565
H    0.8812330  -3.5151446   0.5865047
O    2.4930567  -1.5760779   2.7118031
H    2.0457328  -2.4119952   2.5814389
H    1.8971044  -1.0682979   3.2621227
O    1.0769193  -2.8506812  -1.1233839
H    1.8213434  -2.7599403  -1.7179006
H    0.3136875  -2.6390058  -1.6605263
O    0.8972421  -0.4002457  -4.1471046
H    1.6930453  -0.8876178  -3.9349328
H    0.9024793  -0.3362347  -5.1019483
O    5.0578366  -0.6490513   2.1652499
H    5.7323002  -0.7686382   2.8335680
H    4.2884314  -1.0954102   2.5182806
O    3.4376140   0.4322598  -1.4623728
H    4.1722235   0.8877956  -1.0516574
H    2.8795631   0.1686785  -0.7309664
O    1.5480013   2.2760243   1.6069521
H    2.4505875   2.0230396   1.4141095
H    1.2428851   1.6186662   2.2319606
O   -1.5532152   0.1101535  -0.3888176
H   -1.4226622  -0.4533127  -1.1512565
H   -1.3372418  -0.4453946   0.3598966
O   -0.9804819  -1.6462719  -2.5734252
H   -0.4808888  -1.2073197  -3.2615959
H   -1.7265482  -2.0352024  -3.0294619
O    2.9986871  -1.7419473  -2.9652837
H    3.4136561  -1.0392168  -2.4654618
H    3.7244656  -2.1849083  -3.4044675
O    1.6297411  -0.4969734   0.2678414
H    1.3738779  -1.3018044  -0.1823055
H    2.0034957  -0.7943243   1.0971430
O    0.0684710   2.0988045  -0.4763400
H    0.5907889   2.0913135  -1.3005448
H   -0.5342620   1.3327115  -0.4316179
H    0.6460259   2.1418155   0.3090045
49
   Energy =     -947.9097778734  kJ/mol
O   -0.2374603  -0.2433730  -2.3315530
H    0.6133970  -0.2301025  -2.7694080
H   -0.4587926  -1.1720735  -2.2653810
O    4.1890479  -0.0152865  -1.3758202
H    4.4563762  -0.8995514  -1.1258953
H    5.0093755   0.4725579  -1.4459751
O    3.1172143   0.2011140   2.9967598
H    2.3150241  -0.0005201   3.4780974
H    3.6361729   0.7270930   3.6049369
O    0.7685790  -0.8562662   3.9633912
H    1.0124254  -1.7795997   4.0254035
H    0.3491093  -0.6620803   4.8013579
O    1.7587595  -3.4037187   3.7673856
H    2.0838385  -3.9004472   4.5180092
H    1.1134279  -3.9805970   3.3592069
O    3.4996575  -2.3265886   1.8318475
H    3.6021126  -1.4897512   2.2846802
H    3.0551701  -2.8894330   2.4654787
O   -0.0343829  -4.8386551   2.4272081
H   -0.4465331  -4.2512097   1.7940482
H   -0.7656775  -5.2973343   2.8403338
O   -0.5977574  -3.0802320  -2.1731697
H   -1.1017324  -3.4938055  -2.8737534
H    0.2987254  -3.3860122  -2.3098015
O    4.6361856  -2.6575452  -0.6490434
H    4.4005576  -2.7133545   0.2768162
H    5.4946814  -3.0768698  -0.7038431
O    2.4001825  -0.4903389  -3.4414838
H    2.6052098  -0.1270095  -4.3027658
H    3.0755540  -0.1348211  -2.8641351
O    2.4919926   1.3644892   0.4835685
H    2.6961457   1.0469913   1.3629819
H    3.0282578   0.8247395  -0.0968978
O   -1.1426462  -0.3802081   1.8386203
H   -1.3094939  -1.2513969   1.4793944
H   -0.5339726  -0.5312778   2.5614935
O   -0.8519549  -2.9027068   0.6860827
H    0.0006639  -2.5568068   0.4229369
H   -1.2609947  -3.1813975  -0.1329833
O    2.2023508  -3.0349949  -2.3598277
H    3.0550911  -3.3362447  -2.0468838
H    2.4051584  -2.3015798  -2.9401918
O    1.4714373  -1.7445122   0.0139409
H    2.1645797  -1.9515940   0.6404567
H    1.7567704  -2.1528246  -0.8031988
O    0.0242470   0.9031697  -0.0498706
H    0.9644061   1.0605053   0.1587726
H   -0.0770637   0.4428831  -0.9043050
H   -0.4221072   0.4177884   0.6694058
49
   Energy =     -947.7549318011  kJ/mol
O   -4.3418127  -0.0368236   2.5512600
H   -3.9922992   0.1202505   3.4281974
H   -4.5055170  -0.9793099   2.5234778
O    0.9081503  -3.9239455   2.5692461
H    0.6424073  -4.2599815   3.4249982
H    0.5365370  -4.5439407   1.9420613
O    1.1255813  -1.0088930   4.7079526
H    0.8061498  -1.8814594   4.9369564
H    1.4429044  -1.0977095   3.8094711
O   -2.5000536  -2.5180660   4.5902918
H   -3.2808240  -2.8456330   4.1442551
H   -2.7776424  -1.6909450   4.9835685
O   -0.2906313  -4.5987085   0.1265244
H   -0.0705258  -5.2969371  -0.4898210
H    0.0647674  -3.8050717  -0.2730800
O   -1.0026656  -1.9155360   2.3627432
H   -1.4884985  -2.0218446   3.1803715
H   -0.2667733  -2.5224168   2.4402645
O   -0.4075578   0.7947197   2.0753001
H   -0.3987143  -0.1469716   2.2455661
H   -0.4272659   1.1954650   2.9441304
O    2.0117433  -1.5833621   1.8932454
H    2.9272295  -1.3207357   1.7996309
H    2.0501249  -2.5155939   2.1061347
O    0.5226307  -1.9605908  -0.5365508
H    1.0018838  -1.6635958   0.2367291
H    1.0997266  -1.7525252  -1.2710712
O   -4.5529076  -2.8701990   2.6894238
H   -5.4110495  -3.2935371   2.6743055
H   -4.1065928  -3.2047410   1.9117761
O   -0.0488223  -3.6160437   5.1741705
H   -0.9858861  -3.4218656   5.1817535
H    0.1085968  -4.0711913   6.0011597
O   -2.7413314  -3.1968649   0.6977510
H   -2.3209012  -3.9884581   0.3623858
H   -2.0756422  -2.7871410   1.2498701
O   -0.5451511   1.0850761   4.8757857
H   -0.1775881   1.7894557   5.4092631
H    0.0759116   0.3631765   4.9706189
O   -3.1069948   0.1288291   5.1309925
H   -3.5815513   0.5151499   5.8667938
H   -2.2526933   0.5599466   5.1435560
O   -2.2128496  -0.9997906  -0.9449867
H   -1.2714529  -1.1647156  -0.8957601
H   -2.6143310  -1.7943869  -0.5938732
O   -2.6143743   0.7706755   0.8457568
H   -3.3037983   0.4735350   1.4691248
H   -1.7649620   0.9210514   1.3019053
H   -2.5127113   0.1441525   0.1045960
49
   Energy =     -947.7181717416  kJ/mol
O   -0.5013154   2.1127554   2.5719513
H   -0.8297019   1.2179803   2.4859805
H   -0.5932423   2.4872704   1.6960864
O    3.3732709  -0.7992248  -2.4400887
H    3.0453834  -0.0360743  -1.9647548
H    3.4753801  -0.4947304  -3.3415919
O    1.8300941  -2.9277954   0.8708397
H    1.4378761  -2.8146606   0.0052666
H    2.5539906  -2.3021257   0.8898793
O   -0.2251336   0.1557030  -0.5478890
H   -0.0849883  -0.5946373  -1.1251237
H   -0.5704534  -0.2241167   0.2597883
O    5.0938069   2.1267336  -0.1832140
H    5.8547225   2.6951430  -0.3005575
H    5.4221847   1.2460271  -0.3631457
O    2.4275636   0.8789463  -0.5998402
H    2.5491093   1.8277016  -0.6305201
H    1.4827586   0.7610822  -0.5033892
O    2.6423249  -0.3651103   3.7042476
H    3.1755658  -0.5611337   2.9341307
H    1.9094181  -0.9781862   3.6509852
O    5.6438234  -0.6198007  -0.7688227
H    6.4718853  -1.0591873  -0.9614474
H    5.0661630  -0.8698368  -1.4896845
O    3.6375184  -0.8416361   1.1789718
H    3.2612712  -0.1415416   0.6459081
H    4.5165492  -0.9685955   0.8225488
O   -0.7435068   2.8091043  -0.2184198
H   -0.7764466   1.9300141  -0.5952044
H   -1.5480601   3.2300164  -0.5207080
O    0.9535459  -2.1278620  -1.7917508
H    0.6335836  -2.7918000  -2.4022110
H    1.7874711  -1.8416877  -2.1639393
O    1.8818773   3.6457373  -0.5243694
H    2.0697938   4.3455523  -1.1495074
H    0.9266714   3.5898586  -0.5067467
O    0.5451361  -2.1771737   3.0434335
H    0.3547874  -2.9010698   3.6397497
H    0.9475989  -2.5934678   2.2814792
O   -1.2446717  -0.5123863   1.9334140
H   -0.7277223  -1.1677732   2.4014766
H   -2.1516527  -0.7951876   2.0485669
O    3.4401758   3.2517681   1.7972975
H    4.0951717   2.7106077   1.3568692
H    2.8927180   3.5899619   1.0889429
O    1.9096128   2.0348051   3.4286239
H    2.5122009   2.5025268   2.8200932
H    0.9861602   2.0786563   3.1163771
H    2.1931567   1.1116174   3.5683125
49
   Energy =     -947.4269655246  kJ/mol
O   -1.8830401   0.9316179  -0.5741210
H   -1.3074047   1.5610724  -0.1402062
H   -1.6400501   0.9817637  -1.4984005
O    5.2309858   0.4459406  -1.5158305
H    5.9597457   0.7060961  -0.9527325
H    4.4862470   0.3615334  -0.9207752
O    0.0095502  -1.3157542  -4.0144343
H   -0.1732865  -1.7537609  -4.8454410
H    0.9594944  -1.1999175  -4.0081787
O    3.7955155   1.8841047  -3.4226817
H    4.2381338   2.4535897  -4.0516707
H    4.4902287   1.5929007  -2.8324062
O    4.2963911  -3.6631461  -0.5195591
H    4.6145885  -3.3077746  -1.3492053
H    4.5253436  -4.5917637  -0.5527441
O    2.8272979   0.1503157  -0.3544358
H    2.5959678   0.4896005   0.5099850
H    2.2827434   0.6503944  -0.9620812
O   -0.4407865  -2.8096205  -1.6199075
H   -0.3733771  -2.3601675  -2.4621065
H    0.4493899  -2.7961571  -1.2688292
O    1.8454114  -2.4476456  -0.1435467
H    2.2304277  -1.5957708  -0.3482978
H    2.5804807  -3.0591160  -0.1838991
O    4.9681758  -2.0302504  -2.7689709
H    5.3002522  -1.2407184  -2.3421036
H    5.6469437  -2.2645250  -3.4016167
O    0.1122257   2.7615218   0.3943255
H   -0.1534951   3.6652120   0.5634043
H    0.6458427   2.8126609  -0.3984475
O    1.4381899   2.0474256  -1.8545099
H    2.1703424   2.2910635  -2.4205881
H    0.7527044   1.7620785  -2.4582796
O    0.3088031  -1.5190082   1.9909677
H    0.9710089  -1.9718218   1.4691491
H    0.6671994  -0.6417692   2.1245902
O    2.5394371  -0.7040475  -3.4692220
H    2.9415285   0.1276515  -3.7191232
H    3.2773752  -1.3026132  -3.3551273
O   -0.8111188   1.1337331  -3.1843297
H   -1.3079103   1.6261638  -3.8374465
H   -0.6467637   0.2860243  -3.5969170
O    1.5880069   1.0570305   1.9919228
H    1.9426019   1.3947233   2.8141620
H    1.0503358   1.7715794   1.6510696
O   -1.5288273  -1.4742306   0.2356912
H   -0.9097221  -1.5021283   0.9894259
H   -1.6874548  -0.5576355  -0.0590566
H   -1.2170883  -2.0342936  -0.5000627
49
   Energy =     -947.2601340874  kJ/mol
O   -1.4940053  -3.3379055   2.9136176
H   -0.9364863  -3.3466641   3.6914011
H   -1.3323253  -2.4843809   2.5121121
O    5.0386405  -0.2446321   2.6620541
H    4.5382538   0.4406625   3.1045874
H    5.9249118  -0.1590932   3.0128497
O    2.0369260   1.3929076   0.9096623
H    2.6667567   0.7914659   0.5128848
H    2.3082462   1.4547551   1.8253104
O    1.2573302  -0.7599466   4.2641955
H    1.0262082  -1.4431991   4.8931628
H    0.4470497  -0.5924581   3.7833168
O   -1.5514959  -4.1562936  -1.0822983
H   -1.3498417  -3.2491975  -0.8534674
H   -2.4531660  -4.1283905  -1.4017723
O    3.0946302  -2.2250289   2.8899298
H    3.9058062  -1.7172596   2.8938180
H    2.4565204  -1.6611885   3.3266804
O   -0.5172505  -2.0557677   0.2341222
H   -0.5876701  -1.1085880   0.1168923
H    0.4238772  -2.2291767   0.2264194
O    4.0362906  -0.4553110   0.0174601
H    4.5974230  -0.3901995   0.7899509
H    4.5827509  -0.1422622  -0.7031181
O    2.1886471  -2.7325435   0.3662162
H    2.7536916  -2.3009550  -0.2743361
H    2.5265693  -2.4473478   1.2149348
O    0.3605579  -3.3364518   5.1086544
H    0.0419338  -3.7147663   5.9279273
H    1.0541244  -3.9310397   4.8235546
O    2.9753212   1.2802375   3.6701023
H    2.3748697   0.6993946   4.1369328
H    2.9951764   2.0787147   4.1972562
O    2.4555723  -4.6612214   3.8156576
H    2.9432727  -3.8687587   3.5920455
H    3.0989281  -5.2263408   4.2429567
O   -0.5257994   0.7433034   0.5491695
H   -0.9750325   1.4466429   0.0808167
H    0.3802297   1.0430760   0.6205773
O   -1.0991762  -0.4552063   2.9223920
H   -1.8307713  -0.0466428   3.3846644
H   -1.0114278   0.0524316   2.1158839
O    1.6214571  -5.3636866   1.1541110
H    1.9325878  -4.5805673   0.7004888
H    1.9504931  -5.2699174   2.0478637
O   -0.9035623  -5.1197305   1.2032410
H   -1.2333615  -4.8656152   0.3207199
H    0.0599227  -5.2737698   1.1908212
H   -1.1480972  -4.4578004   1.8772120
49
   Energy =     -946.8137284432  kJ/mol
O   -1.8901820   1.4623510  -2.8625016
H   -1.2868101   1.3591501  -3.5981259
H   -1.9558051   0.5869720  -2.4813763
O    4.7018712  -0.7646208  -1.4223330
H    5.5849728  -0.5542182  -1.7251756
H    4.1387072  -0.1305664  -1.8658108
O    1.4599711  -2.2670119   0.3223992
H    1.6149667  -3.1901412   0.5215470
H    2.2455649  -1.8188780   0.6352403
O    0.8944059  -1.3772087  -2.3412707
H    1.2406228  -1.8491744  -1.5841489
H   -0.0486564  -1.3317905  -2.1849952
O    2.9227682   4.3278888  -0.1600594
H    2.8705433   3.4940257   0.3066270
H    3.0582988   4.9795881   0.5275239
O    2.5759476   0.8120723  -2.1267764
H    1.8931561   0.1715740  -2.3252932
H    2.4782785   1.4837860  -2.8013968
O   -0.2942462   1.8032210   0.9731855
H   -0.5906593   0.8935346   0.9946584
H    0.6575031   1.7436201   0.8927349
O    3.6638171  -0.8009997   1.0334013
H    4.2284840  -0.8229427   0.2610536
H    4.2433075  -1.0267340   1.7607844
O    2.3790674   1.6741945   0.4617835
H    2.8807549   1.0029036   0.9238759
H    2.4216026   1.4146432  -0.4583661
O   -0.0908209   1.2891332  -5.0498347
H    0.3105231   0.4304855  -5.1821158
H   -0.5615613   1.4620912  -5.8649055
O    1.3134306  -1.0146324  -5.0290022
H    1.2491075  -1.4314445  -4.1699437
H    1.3581716  -1.7440773  -5.6468693
O    1.9442972   2.8035874  -3.9913548
H    1.2709154   2.3996135  -4.5383587
H    2.5715743   3.1699727  -4.6143608
O   -0.9278517  -1.0081531   0.9314504
H   -1.3384213  -1.3100458   1.7414779
H   -0.1039968  -1.4928674   0.8849060
O   -1.8103289  -1.1084804  -1.6686344
H   -2.5049068  -1.7357786  -1.8684090
H   -1.7413956  -1.1227097  -0.7142251
O    0.8491505   4.4682559  -1.9571613
H    1.2461871   4.0099581  -2.6975507
H    1.5469588   4.5189624  -1.3042114
O   -1.0656590   3.0974235  -1.0722156
H   -0.3380023   3.6536663  -1.4088093
H   -1.3939468   2.4885063  -1.7604253
H   -0.7988963   2.6130420  -0.2682269
49
   Energy =     -946.6836373861  kJ/mol
O   -2.3260175   1.3196945   1.2059395
H   -2.5437970   0.3917882   1.2920394
H   -2.1294961   1.4347831   0.2764315
O    1.2070996   1.4225691  -1.6387742
H    1.4386372   0.5103403  -1.8122107
H    1.7363415   1.9261460  -2.2569688
O    3.9222730   0.7518603   1.8912427
H    3.7671059   0.4597969   2.7892814
H    4.7927071   1.1488841   1.9150708
O    3.0522813  -0.4810036   4.1839353
H    3.4473166  -0.4563923   5.0552519
H    3.1232255  -1.3964296   3.9140955
O    3.1512691  -2.9377796   2.9626474
H    2.3590473  -3.4129523   3.2125412
H    3.8644133  -3.5515144   3.1375937
O    2.8828989  -1.4934256   0.5641738
H    3.4147324  -0.7594264   0.8711747
H    3.0140865  -2.1763173   1.2216691
O    0.8471190  -3.9709700   3.7877664
H    0.4757560  -4.8269996   3.5752712
H    0.1459613  -3.3498704   3.5916428
O   -2.8464522  -1.4987524   1.1855399
H   -3.7632499  -1.7534563   1.0832692
H   -2.4336487  -1.7516332   0.3600123
O    1.6630139  -1.3060526  -1.8903348
H    2.1062137  -1.6917558  -2.6457541
H    2.2114291  -1.5441244  -1.1430639
O   -1.5655870   1.3411276  -1.5652982
H   -2.0460266   1.8711729  -2.2009719
H   -0.6492732   1.5863352  -1.6921589
O    1.7744095   2.3800577   1.0061272
H    2.5314122   1.8984151   1.3390215
H    1.5882669   1.9779621   0.1578812
O    0.2929122   0.3621401   4.4415554
H   -0.2165283  -0.4248760   4.2493903
H    1.2047766   0.0765537   4.3886882
O   -0.8071559  -1.8842438   3.2022035
H   -1.7359065  -2.0013448   3.0033043
H   -0.4370502  -1.5051083   2.4052535
O   -1.2259469  -1.3729351  -1.1110732
H   -0.4850656  -1.7011124  -1.6202351
H   -1.4396023  -0.5313271  -1.5134394
O    0.2967400  -0.6132426   1.1137037
H    1.1844156  -0.9210026   0.9315853
H   -0.2012144  -0.8385234   0.3281203
O   -0.2433661   1.9979895   2.5466777
H   -1.0288454   1.7120933   2.0432184
H   -0.0397567   1.3752198   3.2697869
H    0.5265135   2.1247621   1.9606746
49
   Energy =     -946.6565824812  kJ/mol
O   -1.7774080   1.9678600   0.5534558
H   -1.4736709   1.5886344  -0.2710337
H   -2.0524288   1.2153007   1.0767810
O    3.0071695  -3.9129875   1.5389450
H    3.0572955  -3.0637765   1.1005624
H    3.6500798  -4.4563513   1.0836722
O    0.1900233  -2.8911420   4.0804383
H    0.0692441  -3.3156145   3.2312700
H    1.1316101  -2.9437539   4.2432194
O   -0.0765224  -1.5107376   0.2554570
H   -0.7408266  -1.1905090   0.8653791
H   -0.0905081  -2.4615774   0.3629706
O    4.9548302   1.4593476   2.1237617
H    5.7809167   1.7222762   2.5291022
H    4.5557162   0.8633442   2.7572751
O    2.6270860  -1.3613128   0.8221227
H    1.7116781  -1.2348578   0.5733481
H    3.1160390  -0.7771355   0.2428877
O    3.1894170  -0.2964997   3.2844220
H    2.9574053  -0.7149245   2.4556020
H    3.2826000  -1.0219283   3.9016104
O    3.0342671  -3.0076062   4.1892910
H    3.2218840  -3.4788401   3.3777555
H    3.4792798  -3.5135288   4.8688918
O    1.0547135   1.4572748   3.5597803
H    1.8454500   0.9199623   3.5163941
H    0.3686970   0.8523154   3.8413060
O   -0.2371496   0.6051722  -1.4937855
H   -0.4859939   0.5154198  -2.4134987
H   -0.2236326  -0.2917246  -1.1602518
O    0.2301332  -4.0827638   1.4212932
H   -0.1943863  -4.9274082   1.2722623
H    1.1668646  -4.2756189   1.3867607
O    1.9250408   2.2507332  -0.5697957
H    1.3634386   1.6386015  -1.0449262
H    2.7575274   1.7883536  -0.4748088
O   -0.8984865  -0.4756770   4.2413405
H   -1.3133684  -0.3840510   5.0988537
H   -0.4877716  -1.3397506   4.2646048
O   -2.1199500  -0.4796717   1.8563314
H   -2.9827571  -0.8936860   1.8590474
H   -1.8540629  -0.4731312   2.7756314
O    4.1874269   0.6212989  -0.2962352
H    4.8429119   0.6333161  -0.9934054
H    4.6559298   0.9302617   0.4789411
O    0.4616039   2.7710530   1.4660050
H    0.7078190   2.2470545   2.2514917
H    1.1020890   2.6449493   0.7407034
H   -0.4475774   2.5683384   1.1753475
49
   Energy =     -946.4056429858  kJ/mol
O   -1.9744037  -2.8278182   0.6933834
H   -1.5403269  -3.5297757   0.2089412
H   -1.2637600  -2.2443108   0.9586305
O    1.9496852  -1.2914491  -4.9634348
H    1.6982083  -0.3823966  -5.1254045
H    2.6185718  -1.2374366  -4.2811411
O    2.0464746   1.4273929  -2.0943373
H    2.7206876   2.0811450  -1.9102280
H    2.5197677   0.5961134  -2.1229612
O    1.2363005  -2.4538480  -1.1643734
H    0.9593349  -3.3633386  -1.0549745
H    0.9821021  -2.0256628  -0.3471269
O   -3.8085078  -1.1906178  -5.0610876
H   -4.5289360  -0.7125811  -5.4713503
H   -3.1537231  -0.5195569  -4.8692919
O   -0.1898509  -2.1041850  -3.5480995
H    0.2180697  -2.1041489  -2.6823905
H    0.5356301  -1.9593784  -4.1551906
O   -2.5341992   0.7047236  -1.4510863
H   -2.2532537   0.6241097  -2.3623614
H   -1.7333364   0.9137563  -0.9706954
O    0.8528086   1.3820434  -4.6933692
H    1.0167498   2.1400140  -5.2541322
H    1.2648575   1.6069581  -3.8594146
O   -1.6408308   0.1769760  -3.9657709
H   -1.0047729   0.7838684  -4.3438759
H   -1.1455534  -0.6284774  -3.8181350
O   -0.4671915  -4.6715236  -0.8545561
H   -0.3765395  -5.5693871  -0.5360051
H   -0.8924327  -4.7612192  -1.7071849
O    3.2314757  -1.0488749  -2.3541029
H    2.7186272  -1.7008984  -1.8769206
H    4.1408330  -1.2526021  -2.1363512
O   -1.6500718  -4.3345460  -3.3136013
H   -1.0870910  -3.6328801  -3.6400503
H   -1.6782753  -4.9712935  -4.0274700
O   -0.0002964   1.2966956  -0.1614559
H   -0.0493905   2.1494180   0.2701755
H    0.7020316   1.3932528  -0.8043115
O    0.2945487  -1.1385043   1.0938643
H    0.7307827  -1.1029305   1.9449140
H    0.1995947  -0.2222467   0.8344283
O   -4.0583062  -2.8549924  -2.8950718
H   -4.0957328  -2.2715416  -3.6527232
H   -3.3193539  -3.4356682  -3.0756719
O   -3.5855666  -1.5280823  -0.8155361
H   -2.9971882  -2.0292674  -0.2198768
H   -3.2041045  -0.6588931  -1.0417712
H   -3.7986868  -2.0413230  -1.6176268
49
   Energy =     -946.3923062408  kJ/mol
O    0.5291923  -1.5251503  -2.2331121
H    0.1387576  -0.6821797  -2.4629217
H    0.0079740  -1.8373842  -1.4937254
O   -0.0016575   2.6239833   3.4966632
H   -0.2108469   2.4732351   4.4182738
H    0.2380053   1.7605442   3.1606782
O    3.4459519   1.3389228  -1.3915508
H    3.4286853   1.5388563  -0.4558266
H    2.7645555   1.8952854  -1.7683940
O   -1.2471549   0.6832538   0.1825391
H   -1.6916282   1.4431254   0.5578920
H   -1.1116437   0.9141847  -0.7362420
O    5.1681941  -0.3821812   2.1669865
H    6.0492453  -0.3256633   1.7976549
H    5.3020316  -0.7017260   3.0590794
O    0.7708054   0.5235094   2.0394491
H    0.1989679   0.5938046   1.2753079
H    1.6247503   0.8233990   1.7284901
O    3.2420560   1.5657814   1.3801246
H    3.9711755   1.1197887   1.8106202
H    3.1941530   2.4187030   1.8114960
O    2.1633698   3.9336060   2.3635709
H    2.5122140   4.7272593   2.7688774
H    1.4794501   3.6381430   2.9642429
O    1.2967956   2.9466863  -2.2339556
H    1.5037008   3.6145457  -2.8874120
H    1.0353849   3.4426917  -1.4583949
O   -1.0513224  -2.0731899   0.0479343
H   -1.8158015  -2.6461757  -0.0078347
H   -1.4136598  -1.2070643   0.2333781
O   -1.7442574   3.1928911   1.4112409
H   -2.5314361   3.7166495   1.5591535
H   -1.3486542   3.1042372   2.2781260
O    1.1703549  -2.2774198   1.9218202
H    0.4365469  -2.5259518   1.3600295
H    1.0134645  -1.3561360   2.1279099
O    0.5465074   4.2068317  -0.0136185
H    1.1597646   4.2054233   0.7210684
H   -0.2900969   3.9470312   0.3716713
O   -0.6233397   1.0484955  -2.4923227
H   -1.2628601   1.2213358  -3.1829681
H    0.0100888   1.7618774  -2.5678593
O    3.5135564  -2.2758231   0.5839094
H    4.0763321  -1.7284264   1.1311678
H    2.6990360  -2.3540456   1.0801844
O    2.9669906  -1.1535991  -1.6101687
H    2.0366768  -1.3127413  -1.8579098
H    3.1617368  -0.1988314  -1.5584186
H    3.1945928  -1.6075170  -0.7768972
49
   Energy =     -946.3845726215  kJ/mol
O    2.3563827   2.8430009   1.2390901
H    1.8472120   2.6651831   0.4485351
H    3.2529609   2.9603775   0.9256867
O    5.8702858   0.5606912   0.8512852
H    6.8159309   0.5275470   0.9944920
H    5.6882093   1.4811987   0.6632280
O    3.7642299  -2.8378953   0.9530819
H    4.1595130  -3.6985164   1.0906823
H    4.1902214  -2.5014434   0.1649305
O    0.9657851  -2.2920003   0.3801355
H    1.7801519  -2.6852880   0.6931576
H    1.2214693  -1.7990608  -0.3992793
O    1.8175221   2.6715369  -3.4508687
H    1.5812417   3.3249757  -4.1089268
H    1.8859413   1.8519988  -3.9402840
O    4.6033341  -1.0659087  -1.0459316
H    5.0710215  -0.4838010  -0.4473746
H    3.7097251  -0.7238720  -1.0639629
O    2.3736304   0.0803263  -4.2598893
H    3.3246141  -0.0188641  -4.2193606
H    2.1138411  -0.4132039  -5.0375709
O    0.8496125   1.9675629  -0.9424373
H   -0.0844590   1.9245806  -0.7386869
H    0.8898601   2.4051486  -1.7925844
O    5.0084110   0.0543758  -3.4988164
H    5.7875032  -0.2019895  -3.9919121
H    5.0402696  -0.4795274  -2.7052273
O    4.9357062   3.0027976   0.1258819
H    4.8176229   2.9510771  -0.8223968
H    5.3963288   3.8299432   0.2655540
O    4.1174236  -0.6500868   2.7107187
H    4.7963555  -0.2063946   2.2027424
H    3.9643370  -1.4701829   2.2418283
O   -0.0016782  -0.4327207   2.0772829
H    0.2871936  -1.1471058   1.5097810
H   -0.5765913   0.0957198   1.5240409
O   -1.6180700   1.3631893   0.3390846
H   -2.3470826   0.8914362  -0.0632099
H   -2.0352864   2.0337190   0.8796137
O    4.5436226   2.7154581  -2.4903566
H    4.8236301   1.8760693  -2.8548749
H    3.6423708   2.8204932  -2.7946000
O    1.9876310  -0.4778081  -1.5033253
H    1.5866416   0.3531884  -1.2493496
H    1.9439238  -0.4830411  -2.4593135
O    2.0578128   0.8411541   2.7876831
H    2.8437119   0.2628964   2.7747875
H    2.1839284   1.6234981   2.2182814
H    1.2518051   0.3494669   2.5411451
49
   Energy =     -946.2750379686  kJ/mol
O    2.6993189   1.2964357  -1.3343374
H    2.8982327   0.3842699  -1.5446660
H    3.1730366   1.4636502  -0.5197932
O    2.2474412   0.7659813   3.1204963
H    2.3868849  -0.1529130   3.3486191
H    2.1879224   1.2159930   3.9629915
O   -2.0604390  -0.6685873   2.3917180
H   -1.5422141  -1.1710737   3.0200503
H   -2.7933809  -0.3272764   2.9037281
O   -2.4444121  -2.1889359   0.1214357
H   -2.4646279  -1.6700078   0.9252741
H   -3.3601543  -2.4136504  -0.0421820
O    1.0261106  -4.0616314   2.8349851
H    1.0653007  -4.9602319   3.1618378
H    0.6617934  -4.1425265   1.9537472
O   -0.3614797  -1.9730761   4.0878571
H    0.0372376  -2.7703028   3.7395679
H   -0.6344127  -2.2088206   4.9743014
O   -0.0940761  -3.6575915   0.3658679
H   -1.0145333  -3.4176516   0.2608033
H    0.2361371  -3.7394953  -0.5286164
O    2.9050358  -1.4954215  -1.2110939
H    3.7605938  -1.7491071  -0.8653838
H    2.3564160  -1.3829759  -0.4350633
O    2.8955260  -1.8893898   2.9227819
H    3.6707590  -2.0164972   2.3762393
H    2.5276160  -2.7668958   3.0251377
O    4.1442609   1.2138750   1.1480052
H    3.5405518   1.2048440   1.8905044
H    4.7455984   1.9341074   1.3364459
O   -0.2005123   1.3989373   1.7016034
H    0.5993787   1.0817789   2.1204543
H   -0.8589946   0.7362140   1.9090888
O   -0.9080435  -0.8243540  -1.8510436
H   -1.5141168  -1.2325112  -1.2330354
H   -0.2928113  -1.5209458  -2.0792987
O    0.8907429  -3.0199490  -2.2006129
H    1.7595442  -2.6426516  -2.0639299
H    0.9542187  -3.4695160  -3.0430567
O    4.8482472  -1.4886938   0.9376774
H    5.7779496  -1.7098433   0.9886436
H    4.8248382  -0.5341061   1.0014398
O    1.1682932  -1.2074492   0.8381156
H    1.6914591  -1.3845627   1.6196395
H    0.6410334  -1.9970667   0.7183139
O    0.1973282   1.2532939  -0.8192972
H    0.0484153   1.2986359   0.1440068
H    1.1479421   1.3032936  -1.0338173
H   -0.2114227   0.4551164  -1.2040323
49
   Energy =     -946.2111644462  kJ/mol
O    0.8715921   2.2318122   0.9201854
H    1.7098914   2.5133916   1.2859977
H    1.0815324   1.9461516   0.0312679
O    3.9795193   1.0853326   3.9943960
H    3.8879420   1.7357474   3.2983892
H    4.3331923   1.5758279   4.7361379
O    2.5230865  -2.8123585   4.1550379
H    2.1324891  -3.2851693   3.4203715
H    2.4511679  -3.4158934   4.8942433
O    1.4645714  -3.8332350   1.8046968
H    2.1247369  -3.8001542   1.1126431
H    1.1156657  -4.7233007   1.7611174
O    6.1656797  -0.2548461  -1.0935195
H    7.0962366  -0.0770508  -1.2288117
H    6.1485741  -1.0008423  -0.4943131
O    4.6758677  -1.4680251   3.0112149
H    4.1158992  -2.0052767   3.5712571
H    4.7008983  -0.6150808   3.4444709
O    3.3244475  -3.5747003  -0.2449817
H    3.5799202  -4.3566122  -0.7340611
H    4.1519579  -3.1952937   0.0501936
O    1.7418680   1.3041044  -1.6294229
H    1.5705423   0.3636502  -1.6746413
H    1.3471620   1.6584673  -2.4259688
O    5.7342339  -2.4481713   0.7061347
H    6.4673842  -3.0471451   0.8460359
H    5.5280623  -2.1133825   1.5786374
O    3.5271870   2.8460934   1.8829730
H    3.7580234   3.7724513   1.9495072
H    3.9748494   2.5433954   1.0931480
O    1.4548474  -0.1755978   4.3567514
H    2.2739125   0.3120388   4.2719328
H    1.7217698  -1.0946204   4.3579072
O   -0.4180743  -1.8163501   0.9415285
H    0.0852732  -2.5285219   1.3356145
H    0.0076537  -1.6592787   0.0989518
O    1.5060965  -1.3579680  -1.0387543
H    1.8390544  -2.1080571  -1.5310517
H    2.1037537  -1.2739984  -0.2960523
O    4.1737763   1.4438416  -0.2924395
H    3.5624277   1.4974259  -1.0267643
H    4.9431820   1.0031015  -0.6524594
O    2.8118569  -0.5101793   1.1146242
H    3.4014625  -0.9277893   1.7421737
H    3.3393099   0.1794713   0.7120989
O   -0.0362320   0.3008311   2.3295177
H   -0.1873290  -0.5042075   1.7991706
H    0.5388031   0.1174968   3.0962698
H    0.3231609   1.0239763   1.7817191
49
   Energy =     -945.8407302089  kJ/mol
O   -0.8862995  -2.8157833  -2.2418829
H   -0.3086042  -2.5058511  -2.9390639
H   -1.3775538  -2.0392729  -1.9743905
O    3.0794102   2.3870064   0.2214772
H    3.0849136   3.1067536   0.8521792
H    2.3196264   1.8591798   0.4663833
O    4.4559744   0.2704183  -2.8285556
H    3.8500952   1.0080810  -2.8964925
H    4.8223804   0.3412448  -1.9473170
O    2.5774655   2.4496671  -2.5255272
H    2.6755219   3.2713994  -3.0061437
H    2.7653631   2.6798766  -1.6158299
O    2.2286419  -1.2367256   2.2661161
H    2.0731934  -0.6680011   1.5122995
H    3.0825504  -1.6335752   2.0952302
O    1.1797257   0.5341958   0.3575875
H    0.9942143   0.3735272  -0.5674111
H    0.3233338   0.5006573   0.7834037
O    3.0370502  -3.4576475  -0.9003442
H    3.2067783  -3.0236731  -1.7362329
H    3.5649950  -2.9724502  -0.2665389
O    4.6337227  -1.9791757   0.9190639
H    5.4166491  -2.4204311   1.2479578
H    4.9449712  -1.1212909   0.6309506
O    5.1984646   0.5986826  -0.0886634
H    6.0384822   1.0177763   0.0972993
H    4.5441214   1.2454176   0.1748135
O   -1.9957767  -0.2542045  -1.5375246
H   -2.7989758   0.0344037  -1.9704539
H   -1.3079196   0.2897753  -1.9206562
O    0.4666274   0.5775910  -2.3238263
H    0.7063031  -0.0754633  -2.9810378
H    0.9894904   1.3470433  -2.5483450
O   -0.0452293  -2.6712791   1.8345123
H    0.7653801  -2.2698731   2.1469813
H   -0.6326656  -1.9328278   1.6749516
O    3.4528129  -2.1318454  -3.3544220
H    3.8518386  -1.2773703  -3.1916269
H    4.0761833  -2.5833256  -3.9231277
O    0.9055658  -1.5533667  -4.0192955
H    0.7377188  -1.5470027  -4.9614410
H    1.8150883  -1.8401771  -3.9395472
O   -1.3941747  -0.1961188   1.1733475
H   -2.0283420   0.1708897   1.7889674
H   -1.8472747  -0.1907783   0.3304222
O    0.5561220  -3.7607229  -0.3487068
H    1.5030356  -3.6346349  -0.5478098
H    0.3173073  -3.3585559   0.5076897
H   -0.0061993  -3.4197121  -1.0696035
49
   Energy =     -945.6653958807  kJ/mol
O    1.4123011  -0.7657380  -0.9127490
H    2.0908877  -0.4963113  -0.2940562
H    1.4969513  -1.7177060  -0.9621714
O    1.9332213   0.5756948   3.3610352
H    2.5038968   0.3572185   2.6245240
H    2.2678254   1.4121262   3.6839498
O   -2.2987615  -1.1212847   4.2050345
H   -1.7945767  -1.7641122   4.7034539
H   -2.7055249  -0.5669742   4.8707181
O   -3.5781630  -2.7760572   2.4179961
H   -3.3649678  -2.0969091   3.0576499
H   -4.5143595  -2.9337560   2.5384880
O   -0.7156498  -3.1163903   5.2295165
H    0.1681470  -2.7512668   5.1915774
H   -0.7959300  -3.4584576   6.1196829
O    1.5986820  -1.9514859   4.5211672
H    1.8091083  -1.0215352   4.4389249
H    2.4449262  -2.3948511   4.4650469
O   -1.3275340  -4.3951328   2.6591140
H   -1.0472021  -4.3681989   3.5737396
H   -2.1962254  -3.9936169   2.6624894
O    1.6051361  -3.6171769  -1.0355725
H    1.7149519  -3.9608415  -1.9219621
H    0.8127211  -4.0433120  -0.7094764
O    4.0003345  -3.0785730   3.8844709
H    4.4945253  -3.8031289   4.2674142
H    3.8854319  -3.3249856   2.9669038
O    3.3607833  -0.3061740   1.1427305
H    4.2226410   0.0537054   0.9340699
H    3.5095211  -1.2470535   1.2347846
O   -0.7609165   0.5959873   2.4898992
H   -1.1907576  -0.0149453   3.0881042
H    0.1497619   0.6182824   2.7831891
O   -2.4083156  -2.3283710  -0.1210627
H   -1.9070886  -3.1412581  -0.1830072
H   -2.9229185  -2.4242507   0.6800879
O   -0.8241573  -4.7294917  -0.0266361
H   -1.1646917  -5.5180994  -0.4485194
H   -0.8696715  -4.9198172   0.9101434
O    3.1082722  -2.9989298   1.2784187
H    2.1651173  -2.9465884   1.4319457
H    3.1900046  -3.4515873   0.4392094
O    0.5746088  -2.4200100   1.9765934
H   -0.1125467  -3.0776216   2.0824964
H    0.8414707  -2.2057615   2.8703124
O   -0.8765835  -0.2838871   0.0877583
H   -0.8126874   0.0205473   1.0126489
H    0.0058927  -0.4623810  -0.2884880
H   -1.4591454  -1.0628736   0.0103806
49
   Energy =     -945.3107481596  kJ/mol
O   -0.5647679  -1.5597000  -3.5177066
H    0.3418862  -1.7866415  -3.3119707
H   -0.5954258  -0.6058427  -3.4465202
O   -1.8040871   1.7726503  -0.8244164
H   -2.4022406   2.5053323  -0.9701585
H   -1.3037628   1.7059801  -1.6374859
O   -1.6282800  -0.8447748   2.4640116
H   -2.1414287  -0.5685251   3.2231004
H   -1.0270932  -0.1177208   2.3033312
O   -0.4153084  -3.4059821   2.3933114
H   -0.8466933  -2.5575152   2.4926198
H   -0.8050037  -3.9544050   3.0739150
O    3.8474890  -0.5188665   1.7068162
H    3.3322296  -1.3220175   1.7796685
H    4.4359873  -0.5420948   2.4611248
O   -0.1123130   1.1172920   1.2680216
H   -0.6270802   1.6219746   0.6386079
H    0.7595192   1.5105859   1.2351630
O    2.1751128  -2.7282798   1.5317096
H    2.3720695  -3.3816633   0.8607779
H    1.5072559  -3.1404996   2.0793347
O    1.9116824  -1.7880561  -2.2639084
H    1.4661568  -1.3992530  -1.5114522
H    2.5649454  -1.1367995  -2.5187878
O    2.5890416   1.6486988   0.7049768
H    3.0659463   2.4295977   0.9853517
H    3.0545484   0.9219160   1.1184275
O   -0.1530048   1.2566037  -2.9840910
H    0.7539200   1.2664481  -2.6787359
H   -0.1505667   1.8149706  -3.7613116
O   -2.9213654  -0.7622903  -0.1042715
H   -2.6303615   0.1016677  -0.3953806
H   -2.5617806  -0.8518825   0.7780681
O   -0.6257203  -4.3280871  -0.3114108
H   -0.5997349  -4.0472109   0.6030752
H    0.2912882  -4.3399460  -0.5849177
O    2.1637716  -4.1424210  -0.8882835
H    2.2854334  -3.4347866  -1.5209786
H    2.6447952  -4.8816914  -1.2596955
O    2.4526874   1.0981713  -2.0331088
H    3.1388208   1.6144702  -2.4556106
H    2.5381427   1.3018577  -1.1019479
O    0.4762187  -1.2395449  -0.0965850
H    0.2630186  -0.3955091   0.3009079
H    1.0262342  -1.6782018   0.5521941
O   -1.9535628  -2.5853231  -1.6279181
H   -2.3093738  -1.8902831  -1.0426800
H   -1.4333161  -2.2013548  -2.3587377
H   -1.4308032  -3.2384281  -1.1255617
49
   Energy =     -945.1659345850  kJ/mol
O    1.9798436   1.4171487  -2.7510074
H    2.8983134   1.5015362  -2.4957757
H    1.5112329   2.0048106  -2.1586320
O   -1.4890274   1.5194052  -0.1057758
H   -2.3507193   1.6537692  -0.4998376
H   -1.6254021   1.6757944   0.8284595
O    1.3098010  -1.2378437   1.6940358
H    1.9823049  -0.9289784   1.0872474
H    1.6407070  -2.0777626   2.0116656
O    3.7451400  -2.7784163   1.0562628
H    4.4831631  -2.1789082   1.1647217
H    4.0877700  -3.6313924   1.3225103
O    5.2218155   2.3030957   0.4753724
H    4.3736989   2.5423729   0.8485961
H    5.8155624   2.9952412   0.7656318
O   -1.4528934   2.0182175   2.5258074
H   -0.6466164   1.6414881   2.8777218
H   -2.1295106   1.7664728   3.1540311
O    5.5476686  -0.6648312   0.5726432
H    5.7953299   0.2265664   0.8174401
H    5.8930085  -0.7751490  -0.3130326
O    4.7897317   1.7305433  -2.2181627
H    5.1323745   2.4221693  -2.7839372
H    4.9850160   2.0284152  -1.3299129
O    1.0893975   1.0475783   3.1371496
H    1.3757980   0.9824050   4.0479616
H    1.1800098   0.1592139   2.7929848
O    0.6680543   3.0518424  -0.8195469
H   -0.1545670   2.6118709  -0.6060741
H    0.4064926   3.9321545  -1.0887815
O   -0.4989892  -1.1271025  -0.4547748
H   -0.9077806  -0.2702577  -0.3341184
H   -0.0296597  -1.2864521   0.3638758
O    3.2867562  -2.5260546  -1.7796874
H    3.3713941  -2.6817641  -0.8392395
H    4.0814395  -2.0481737  -2.0162450
O    5.6406265  -0.9204893  -2.1894344
H    6.2922959  -1.1794879  -2.8406623
H    5.4162253  -0.0191570  -2.4198589
O    2.5619854   2.4964653   1.1640230
H    2.0976150   2.1901295   1.9427205
H    1.8784127   2.8712487   0.6089401
O    2.9028427   0.0184964  -0.0210475
H    3.8174166  -0.2149239   0.1368153
H    2.8179426   0.9055592   0.3278980
O    1.2737397  -1.0118081  -2.2946653
H    1.5499904  -0.0888513  -2.4496555
H    2.0377905  -1.5790388  -2.0786533
H    0.5863193  -1.0649149  -1.6041449
49
   Energy =     -945.1460986377  kJ/mol
O    3.5244445   0.7493623  -2.5422699
H    3.0465890   1.5068419  -2.2050309
H    4.0743096   0.4677141  -1.8113978
O   -0.6414891   2.2610366  -1.6137759
H   -0.8649077   2.0611830  -0.7049338
H   -1.3576288   2.8169927  -1.9202202
O   -0.3751545  -1.1822639   0.0981238
H    0.5814271  -1.1638648   0.1196694
H   -0.6047614  -2.0647881   0.3884391
O    1.0125678  -3.7026571   0.5331261
H    0.7596084  -4.6151242   0.6719307
H    1.7351510  -3.5584321   1.1438010
O    2.0682768   1.8103437   1.1447872
H    1.1322300   1.7733957   1.3404976
H    2.1296338   2.3694721   0.3705380
O   -0.7816339   1.3306977   0.9757924
H   -1.4727077   1.5034515   1.6148733
H   -0.8079347   0.3831532   0.8441905
O    3.3730898  -2.7672067   1.6684155
H    3.7762648  -2.5112815   2.4977547
H    4.1117987  -2.9742408   1.0963165
O    5.3378068  -0.1326635  -0.5429720
H    5.0525618   0.1326010   0.3311683
H    6.1844460   0.2978606  -0.6600282
O    4.5219432  -1.4206849   3.9696062
H    5.4099329  -1.5899003   4.2837585
H    3.9961364  -1.3451294   4.7656401
O    2.0366492   2.9256571  -1.4302607
H    2.2816664   3.8038709  -1.7210498
H    1.1043125   2.8565911  -1.6347830
O   -0.5062557  -0.4530249  -2.5680732
H   -0.5903893   0.4940599  -2.4594308
H   -0.6361616  -0.8078740  -1.6888361
O    2.4895719  -3.3081963  -1.9022598
H    1.9130829  -3.4529277  -1.1522168
H    3.3583526  -3.1917626  -1.5181834
O    4.9720726  -2.8585356  -0.5676379
H    5.2276854  -1.9399699  -0.6497986
H    5.7372369  -3.3483406  -0.8684134
O    4.5485096   0.6990908   1.9131050
H    3.7259201   1.1881583   1.9163997
H    4.4770043   0.1042882   2.6593946
O    2.2459211  -0.7608873   0.0862491
H    2.6954295  -1.3264606   0.7138798
H    2.3028079   0.1145846   0.4685632
O    1.8951563  -1.1322546  -3.1050242
H    2.1181949  -1.9589891  -2.6371038
H    0.9701625  -0.8694724  -2.9391395
H    2.5146071  -0.4150576  -2.8724409
49
   Energy =     -945.0600465492  kJ/mol
O    2.3016830  -0.9998271  -2.1713280
H    3.0843516  -0.4782520  -1.9945782
H    2.4961182  -1.8587606  -1.7967891
O    3.6876395   2.4203384   0.2802856
H    4.1577530   2.2119521   1.0873913
H    3.7895207   3.3666842   0.1807813
O   -0.0452094   1.2287243   3.0350818
H   -0.8033108   1.7190585   3.3524237
H   -0.3246495   0.3137107   3.0577648
O   -0.7414628  -1.5446353   2.9533479
H   -1.4034883  -1.8711670   3.5624049
H   -0.0089564  -2.1534666   3.0461386
O    4.8767717   1.3259142   2.4689149
H    5.5771683   1.6741148   3.0203241
H    4.1492617   1.1747617   3.0720180
O    2.6625255   0.5787900   3.6525892
H    1.9395633   1.1536349   3.9030492
H    2.3240127   0.0763961   2.9117378
O    1.2832007  -3.3202886   2.2669954
H    0.9142900  -3.8327770   1.5478905
H    2.1974816  -3.5987924   2.3157535
O    2.7078890  -3.6604593  -1.1908964
H    3.2635580  -3.7429298  -0.4161178
H    3.1566725  -4.1722270  -1.8636061
O    4.0359819  -3.6199791   1.2220457
H    4.4821011  -2.7733386   1.2274063
H    4.7103473  -4.2481674   1.4798481
O    4.5941168   0.4842124  -1.4456537
H    5.1982278   0.7630720  -2.1335044
H    4.3359590   1.2959686  -1.0094684
O    0.8398276   2.0073616   0.4622951
H    0.5859917   1.7375727   1.3446967
H    1.7928527   2.0858248   0.5002145
O   -1.1768416  -1.7156800   0.1289453
H   -0.8099699  -2.5804119  -0.0540715
H   -1.1228710  -1.6286248   1.0804493
O    0.2049688  -4.2009681  -0.1387226
H   -0.2387684  -5.0026201  -0.4149520
H    0.9831416  -4.1540145  -0.6937843
O    4.7686895  -1.0138450   0.9084864
H    5.0158166  -0.3364273   1.5376801
H    4.9581845  -0.6278460   0.0535316
O    1.9917151  -0.7712868   1.3422438
H    1.7006854  -1.6553310   1.5649965
H    2.9008603  -0.8808930   1.0642281
O    0.2407555   0.0588990  -1.0627860
H    1.0323773  -0.3424086  -1.4683384
H   -0.2978981  -0.6099121  -0.5993967
H    0.4811738   0.7944067  -0.4683004
49
   Energy =     -944.7762097901  kJ/mol
O   -3.5735947   3.5512845   0.4420912
H   -3.3065286   3.4570362   1.3562269
H   -3.3531432   2.7113476   0.0398991
O   -2.1710410   1.2690363  -0.4989277
H   -1.9497020   1.0831526  -1.4112367
H   -2.3464085   0.4102324  -0.1148010
O    2.5647249   3.9644853  -1.4212357
H    3.1354516   4.2393816  -2.1385602
H    1.6825523   3.9962252  -1.7908507
O   -2.2437234  -0.9536513   1.0402310
H   -2.9632484  -1.5339258   1.2880544
H   -1.9775796  -0.5378239   1.8600519
O   -2.1142776   3.2139955   2.9566535
H   -2.4689618   3.4743902   3.8065035
H   -1.4571154   3.8802971   2.7565751
O    2.3150383   5.1887669   1.0923044
H    2.5632122   4.9477438   0.2000215
H    2.8219484   5.9791671   1.2771309
O    1.1256217  -0.3640857  -2.0446137
H    1.6696354  -0.9311215  -2.5908469
H    0.7914571  -0.9410555  -1.3581072
O   -1.9398077   5.3122924  -0.7008498
H   -2.3388576   6.1340896  -0.9859108
H   -2.6714751   4.7931836  -0.3676230
O   -0.0524690   3.6174392  -1.8936595
H   -0.7690871   4.2290382  -1.7255627
H   -0.4347018   2.9509465  -2.4642178
O    0.3053635  -1.6917249   0.0705105
H    0.7936452  -1.3347820   0.8121466
H   -0.6126504  -1.6219676   0.3317298
O   -0.9804640   1.1243739  -2.9746300
H   -0.2484762   0.5237684  -2.8356401
H   -1.3462060   0.8652674  -3.8201759
O   -1.1258279   0.4355631   3.0256295
H   -0.1927891   0.4482664   2.8131952
H   -1.3801083   1.3579638   3.0448565
O    1.6270486  -0.1065071   2.0585467
H    2.2658024  -0.4382721   2.6892422
H    2.1307758   0.4766585   1.4910715
O   -0.3143835   4.6295433   1.3755299
H    0.5711866   4.9921482   1.3639236
H   -0.7784806   5.1077448   0.6886613
O    2.1278847   1.4724944  -0.2554152
H    1.9545496   0.8884082  -0.9934190
H    2.5193214   2.2505403  -0.6519921
O   -0.1241109   2.1854957   0.7240430
H   -0.8907759   1.8609485   0.2150445
H    0.7161310   1.9583934   0.2829040
H   -0.1893029   3.1448342   0.8901914
49
   Energy =     -944.7620482582  kJ/mol
O    0.4428454   0.7034708  -4.6224093
H    0.2681113   1.4827885  -4.0951683
H    0.0379842  -0.0127096  -4.1335082
O    2.2411587  -0.1876703   2.6137904
H    2.1833886  -0.6256659   3.4627154
H    2.2362100  -0.9004483   1.9752183
O    2.2908273   3.9034507  -2.1133934
H    2.4166806   4.8407422  -2.2600112
H    2.3886785   3.7932441  -1.1678085
O    1.3385771   0.5121919  -0.8542605
H    0.7063894   0.3116281  -1.5441620
H    0.8428714   1.0251933  -0.2163290
O    4.6460670  -1.7071332  -0.9550143
H    4.7314866  -0.7564800  -0.8856376
H    5.5268983  -2.0402506  -0.7846612
O    2.1757144  -1.7831360   0.3666539
H    1.8781479  -1.0028726  -0.1007799
H    3.0846774  -1.8967232   0.0896424
O    4.1112219   0.9118976  -0.8287654
H    4.2980257   1.2864375   0.0318597
H    3.1558882   0.9036779  -0.8846339
O    4.1615397   1.7260292   1.8434417
H    4.8982948   1.8679503   2.4374969
H    3.6291042   1.0591233   2.2765702
O    4.1086888   2.1209501  -3.3294380
H    4.4157833   1.7675201  -2.4947935
H    3.4966163   2.8149900  -3.0854560
O   -0.4651656  -0.9414582  -2.5476135
H   -0.1172323  -1.8109293  -2.3506016
H   -1.4090074  -1.0245705  -2.4130539
O    0.4901455   1.6951878   1.5099287
H    0.9186552   1.0687735   2.0928830
H   -0.3635103   1.8527161   1.9128032
O    1.0988208  -3.1119489  -1.8389249
H    1.3843967  -2.9334932  -0.9431285
H    0.9120211  -4.0504908  -1.8487337
O    2.3888699   3.6149021   0.5755316
H    1.6251561   3.1581155   0.9275807
H    3.1324295   3.2344375   1.0426687
O   -0.0950523   2.6306072  -2.7325703
H   -0.7814775   3.2626858  -2.9450517
H    0.6724511   3.1671419  -2.5352880
O    3.2964145  -2.0242098  -3.3883520
H    2.5141101  -2.4415502  -3.0282436
H    3.8998124  -1.9661020  -2.6478213
O    2.9167577   0.2365456  -4.5589782
H    1.9621569   0.4252857  -4.6317804
H    3.3876132   0.9604108  -4.1045556
H    3.0762649  -0.6204310  -4.1204191
49
   Energy =     -944.5036702753  kJ/mol
O   -0.3631511   2.1010217   0.2318757
H    0.0446718   2.4753024   1.0125457
H    0.2405764   1.4131971  -0.0478774
O   -0.4601981   1.9502060   4.6016534
H    0.1452008   2.3302057   3.9653015
H   -0.5700513   2.6314224   5.2647731
O   -2.4127081  -1.7521159   4.4748680
H   -1.5169215  -1.6250013   4.7867327
H   -2.9051725  -2.0040450   5.2558045
O   -2.5862003  -3.3132432   2.0827884
H   -2.5491175  -2.8084591   2.8949886
H   -3.3976541  -3.8161538   2.1496831
O    2.8143749  -1.3372076   4.1256829
H    2.7635122  -2.1663563   3.6505233
H    3.4952153  -1.4788089   4.7831452
O    0.1356048  -0.7451990   4.8149865
H    1.0669248  -0.9650536   4.8275680
H    0.1093075   0.1972253   4.9792917
O    0.1586327  -3.5671907   1.4131336
H   -0.1375161  -2.7238817   1.7551528
H   -0.5747087  -4.1612823   1.5716164
O    1.2845526  -0.1028280   0.2270031
H    1.2653642  -0.8591673  -0.3590293
H    2.1815661  -0.0797729   0.5596990
O    2.6419481  -3.5418050   2.5916813
H    2.9817965  -4.4043053   2.8292683
H    1.7751669  -3.7177885   2.2262071
O    1.2745287   2.6682872   2.5548873
H    1.7247872   3.5126107   2.5395103
H    1.9747801   2.0213768   2.4711841
O   -2.8443589   0.8684841   3.3796318
H   -2.7953013  -0.0254953   3.7176338
H   -2.1030100   1.3188586   3.7838791
O   -2.4646055  -1.5160632  -0.1434321
H   -2.5029628  -2.1130177   0.6035787
H   -1.6263115  -1.7096910  -0.5625058
O    0.2106393  -2.3229928  -1.0165693
H    0.2881516  -3.0089417  -0.3537591
H    0.3404995  -2.7775741  -1.8486411
O    3.1618943   0.6293959   2.2017556
H    3.1349417  -0.0423639   2.8828310
H    4.0913000   0.8361890   2.1053564
O   -0.4580672  -1.0708763   2.1400771
H   -0.1832265  -0.8619716   3.0326423
H    0.1705093  -0.6132096   1.5821488
O   -2.5134834   0.8487919   0.8314597
H   -1.7171970   1.3548540   0.5824318
H   -2.4876130  -0.0554944   0.4656966
H   -2.6373356   0.8363397   1.7992878
49
   Energy =     -944.3899910253  kJ/mol
O   -1.2159887   2.2441973  -1.5572499
H   -1.2928270   1.3108174  -1.3604021
H   -0.6720316   2.2795382  -2.3438330
O    5.6518862  -1.6816526  -1.0363793
H    5.6677674  -0.7322734  -1.1558706
H    6.4800824  -1.9841956  -1.4084144
O    2.1148111  -2.8164563   0.7733946
H    2.3107461  -2.7789312  -0.1625822
H    2.9441449  -2.6035628   1.2008675
O    2.3824767   0.4076644  -1.8960306
H    2.4088392  -0.5316944  -2.0770313
H    1.9574043   0.4754845  -1.0412995
O    4.1191498   3.5110921   1.7819897
H    4.3714660   4.0438295   2.5358986
H    4.2587679   2.6086800   2.0683643
O    4.9202648   0.9055638  -1.0247822
H    4.0646637   0.8539841  -1.4503847
H    5.1824746   1.8206555  -1.1232938
O    1.5878692   0.9444072   0.7020566
H    2.4144438   0.8955048   1.1818839
H    1.0327226   0.2815469   1.1122756
O    4.7588579  -1.9933227   1.6142096
H    5.2687890  -2.5496565   2.2026943
H    5.2362693  -2.0198904   0.7852200
O    4.1401302   0.7744547   1.6066541
H    4.3713304  -0.0772085   1.9768803
H    4.5164125   0.7637355   0.7267973
O    1.0397216   2.3332638  -3.3192230
H    1.0466505   2.2880595  -4.2751309
H    1.4832209   1.5332309  -3.0379635
O    3.0612719  -2.3375819  -1.9034149
H    2.9642388  -3.0000888  -2.5871696
H    4.0063665  -2.2660734  -1.7709990
O    4.8222423   3.7054122  -0.8328872
H    5.4444231   4.3949997  -1.0635633
H    4.7293964   3.7739927   0.1171274
O    0.0711220  -1.2057702   1.3392575
H    0.7336433  -1.8863801   1.2222663
H   -0.4078743  -1.4696573   2.1246093
O   -1.0443906  -0.5054516  -1.1394334
H   -1.8035620  -1.0268989  -1.3994384
H   -0.8141074  -0.8336534  -0.2704659
O    2.1351314   4.2573818  -1.5583610
H    1.9550436   3.7285370  -2.3353699
H    3.0602164   4.1002270  -1.3702881
O    0.4881751   3.1757702   0.0448825
H    1.1323061   3.6796977  -0.4874126
H   -0.2785010   2.9013372  -0.4927791
H    0.9090581   2.4099108   0.4790511
49
   Energy =     -943.4966665701  kJ/mol
O    0.3588081  -1.6892127  -1.3797535
H    0.4895519  -0.8131998  -1.0173192
H    1.0191468  -2.2293194  -0.9460614
O   -1.5357760   1.2144431   1.4988067
H   -1.9337621   2.0392114   1.2209297
H   -0.7342273   1.1480875   0.9801856
O   -3.9559230  -2.3856478   3.2434647
H   -4.8197249  -2.0608074   3.4967947
H   -3.4006926  -2.2079413   4.0024054
O   -3.2172777  -4.9576454   2.6633599
H   -3.7181082  -4.1613210   2.8391086
H   -3.8039335  -5.6705523   2.9152525
O   -2.0280965  -2.0586020   5.1776212
H   -2.1784856  -1.9817411   6.1196015
H   -1.5921988  -1.2413904   4.9367693
O   -0.7102941  -0.0939199   3.8916248
H   -0.6821056  -0.6470365   3.1111643
H   -1.0845523   0.7323996   3.5867016
O   -0.7255943  -4.1279786   3.5689118
H   -1.5833871  -4.5255764   3.4207271
H   -0.8419918  -3.5914961   4.3528055
O    2.2939549  -3.2754608   0.0486493
H    2.9327444  -3.7255088  -0.5038505
H    1.8618057  -3.9767140   0.5358270
O    2.0655076  -0.3976546   4.2566230
H    2.5470135   0.2311674   4.7938252
H    1.1555416  -0.1048215   4.3020318
O    0.8186847   0.7433646   0.0363672
H    1.4576240   0.3377970   0.6221340
H    1.3009488   1.4500982  -0.3923522
O   -3.2306320  -0.9696716   0.8296134
H   -2.6320662  -0.2593506   1.0598620
H   -3.3983800  -1.4198652   1.6572833
O   -1.7933759  -4.9186697   0.2189373
H   -2.3816360  -5.0045981   0.9688824
H   -0.9200569  -5.0680390   0.5806748
O    0.7760922  -5.1666776   1.5241657
H    1.1343458  -6.0457998   1.6452020
H    0.5147633  -4.8910431   2.4025643
O    2.1047250  -0.9959539   1.6196926
H    2.3969543  -0.8472754   2.5187744
H    2.6628572  -1.7046038   1.3000756
O   -0.4931735  -1.8745161   1.8900764
H   -0.5447161  -2.7039004   2.3647514
H    0.4424188  -1.7430340   1.7376598
O   -1.9637887  -2.5462474  -0.7418250
H   -1.0801162  -2.2059371  -0.9774039
H   -1.9107253  -3.4520500  -0.3828101
H   -2.4215529  -1.9460513  -0.1234382
49
   Energy =     -943.1959260732  kJ/mol
O    1.0260801   0.7373284  -5.0092171
H    1.8269953   1.2586640  -4.9582720
H    1.3303719  -0.1699858  -5.0154395
O    3.2089232   3.5221041  -2.2876447
H    3.4967863   4.4282769  -2.3964428
H    3.3974469   3.1077512  -3.1294414
O    1.3090369   1.7424267   1.0343322
H    1.0536389   2.1674427   1.8528580
H    0.9595253   0.8544073   1.1058480
O    0.4554757  -0.9004072   0.8698451
H   -0.0189338  -1.3637033   1.5598768
H    1.2357671  -1.4327313   0.7161327
O    1.3601521  -4.3954152  -1.1896750
H    1.8716470  -5.2034097  -1.2266774
H    1.9609269  -3.7477697  -0.8216041
O    3.7078731   1.5246949  -0.4039007
H    3.1068263   1.7009116   0.3196611
H    3.7487104   2.3491476  -0.8881128
O    2.5937851  -2.1162564  -0.3072239
H    3.5261265  -2.0263905  -0.1109715
H    2.4359204  -1.4904553  -1.0138377
O    2.0929823  -1.8941905  -4.8219657
H    1.4690994  -2.3861065  -4.2884490
H    2.1193656  -2.3644124  -5.6550603
O    5.0871528  -0.8277356  -0.9540132
H    5.9882700  -0.9164584  -0.6442274
H    4.8171177   0.0422270  -0.6605896
O    3.5850660   1.9750402  -4.5776411
H    4.0513788   1.1718650  -4.3467447
H    4.0515487   2.3119323  -5.3423298
O    0.5400264   2.9728034  -1.4239415
H    0.7190295   2.5967931  -0.5623004
H    1.3980819   3.2420626  -1.7511899
O   -0.9824305  -0.9611317  -1.6600148
H   -0.5869174  -1.6869551  -2.1423021
H   -0.5100840  -0.9402543  -0.8279666
O    0.1923512  -3.0666908  -3.1959836
H    0.5758941  -3.6664131  -2.5563906
H   -0.5185092  -3.5662782  -3.5971584
O    4.2996574  -0.5095453  -3.7080848
H    4.7483051  -0.8179969  -2.9210498
H    3.8902616  -1.2934899  -4.0737037
O    2.0799974  -0.0839818  -1.9959435
H    2.6324785  -0.1839093  -2.7709470
H    2.5372416   0.5611493  -1.4568842
O   -0.4667627   1.1796660  -2.9559089
H    0.1099914   1.0052739  -3.7234555
H   -0.6547288   0.3603841  -2.4602965
H   -0.0866625   1.8658269  -2.3754844
49
   Energy =     -943.1105392369  kJ/mol
O    2.9841860   0.8355827  -0.9723510
H    2.4536099   0.6865129  -0.1899710
H    2.7609433   1.7244594  -1.2478729
O    0.2981038   2.9651370  -3.9552265
H   -0.6052479   2.9243991  -3.6419418
H    0.2609389   3.5381359  -4.7208258
O   -2.1121060  -0.4935798  -4.0013649
H   -2.5865411  -0.8404370  -4.7566481
H   -2.1830519  -1.1794919  -3.3377818
O   -2.1292882  -2.3027343  -1.8797338
H   -2.5987258  -3.1366223  -1.8692305
H   -2.4708418  -1.8255734  -1.1237510
O   -1.7513735   2.9057627   1.5881573
H   -2.0700653   3.6094934   2.1530024
H   -2.4435222   2.7879995   0.9378395
O   -2.0692665   2.0767310  -2.9092788
H   -2.7090996   2.2562569  -2.2206313
H   -2.3903668   1.2813660  -3.3337083
O   -2.4613025  -0.3744448  -0.0137254
H   -1.6396842  -0.0301418  -0.3633682
H   -2.2955236  -0.4866117   0.9221096
O    1.3663285  -0.6485111   0.9831522
H    0.6788880  -0.2124797   1.4862958
H    1.9302201  -1.0491967   1.6444605
O   -3.5423988   2.0881666  -0.4193747
H   -4.4876292   2.2177092  -0.3444784
H   -3.4138238   1.1552754  -0.2489817
O    2.1113525   3.4306260  -1.8460433
H    2.7579570   4.1028036  -2.0603587
H    1.5519776   3.3800613  -2.6208944
O    0.6380833   0.1532151  -4.4571446
H   -0.2717348  -0.1242168  -4.3517221
H    0.6112039   1.1051135  -4.3621811
O    0.6676794  -2.4579068  -1.1204764
H    0.6967695  -1.9120861  -0.3349290
H   -0.2482762  -2.4324246  -1.3965691
O   -1.0070408   0.2930264   2.3146073
H   -1.0788784   0.0961116   3.2483713
H   -1.2181381   1.2241334   2.2488131
O    0.7803112   2.5009938   0.3905450
H    0.0253868   2.9255508   0.7975973
H    1.1459868   3.1675943  -0.1906404
O   -0.3426216   0.6149184  -1.2370568
H   -0.7925005   1.1749817  -1.8693458
H    0.1218324   1.2247787  -0.6641657
O    2.0615064  -0.9031688  -2.5951873
H    1.5510604  -1.5582085  -2.0827875
H    1.5134733  -0.4910909  -3.2894762
H    2.4604617  -0.2299517  -2.0122644
49
   Energy =     -942.9180773159  kJ/mol
O    2.3782083   1.1921275  -1.7327437
H    2.7276594   0.3020741  -1.7719876
H    2.8140855   1.5879818  -0.9783156
O    1.4355539   2.1128988   2.1871867
H    1.3129525   1.1874171   1.9767022
H    1.3594874   2.1543248   3.1402602
O   -1.9727498   0.4441838   2.5970831
H   -2.1339588  -0.3992028   2.1745171
H   -2.8227785   0.6996329   2.9549214
O   -2.1341047  -1.9665793   1.2671572
H   -2.8792960  -2.5646290   1.3208021
H   -1.3892047  -2.4833058   1.5737009
O    4.2126706  -2.0758468   3.1737684
H    4.8925641  -2.1500898   3.8431593
H    3.3929518  -2.0453571   3.6667012
O    0.2618527   0.3505107   4.3121380
H   -0.5369387   0.3479562   3.7850924
H   -0.0242881   0.6344039   5.1801122
O    0.3632247  -2.7881601   1.7709858
H    0.8689708  -2.9337051   2.5702910
H    0.8597721  -3.2379519   1.0876270
O    3.3998261  -1.5087964  -1.5093425
H    3.8800281  -1.3283570  -0.7014446
H    4.0721968  -1.7863604  -2.1312164
O    1.5658476  -2.1331423   4.2115294
H    1.4018475  -2.5650959   5.0496053
H    1.1302084  -1.2846316   4.2896274
O    3.6836310   2.1632510   0.6269357
H    4.2122387   2.9579313   0.5568761
H    3.0029780   2.3831142   1.2627210
O   -0.9375271   2.3388304   0.6882519
H   -0.1451273   2.5501595   1.1815001
H   -1.4141526   1.7280809   1.2500922
O   -0.9577516  -1.4057743  -1.3047086
H   -1.4865826  -1.5636543  -0.5228756
H   -0.2045816  -1.9879652  -1.2065252
O    1.2552636  -3.1529709  -0.8404172
H    2.0378826  -2.6655154  -1.0968268
H    1.2705765  -3.9370945  -1.3888395
O    4.0011683  -0.5811284   0.9049071
H    4.2461259   0.3377996   1.0117637
H    4.2667588  -0.9971467   1.7248105
O    1.2539069  -0.2458812   0.9952108
H    2.1846873  -0.4584032   0.9293817
H    0.8443773  -1.0543045   1.3027633
O   -0.1557239   1.0352088  -1.3802181
H    0.8119029   1.0933703  -1.4920271
H   -0.4526435   0.1065997  -1.3388717
H   -0.4530922   1.5376394  -0.5983478
49
   Energy =     -942.6324645785  kJ/mol
O    1.3333101   0.9649011  -5.3810923
H    1.6174008   0.1437077  -4.9801121
H    2.0102673   1.5967098  -5.1394356
O    3.2904558   2.9636709  -4.7360114
H    3.4409250   3.4931965  -5.5188351
H    2.9327017   3.5783454  -4.0956690
O   -0.8758872   2.9242023  -0.4143487
H   -0.8634719   3.4613157   0.3776149
H   -1.3748127   2.1454842  -0.1683350
O   -1.8554755   0.3588568  -0.1315851
H   -2.5090542   0.0001118   0.4684050
H   -1.0676030  -0.1582947   0.0347357
O    3.5267413   2.3614858  -1.1152111
H    3.5353324   1.7062717  -0.4177357
H    4.2610957   2.1207100  -1.6796595
O    2.2604464   4.3697356  -2.5519056
H    2.4673902   5.2841856  -2.3600549
H    2.6753183   3.8763509  -1.8445838
O    0.6297335  -0.7427154  -0.4410041
H    0.4752099  -1.5186632  -0.9794080
H    0.7597545  -0.0349426  -1.0718793
O    2.0843108  -1.4754029  -4.2175705
H    2.4526976  -2.0704360  -4.8703171
H    2.8033805  -1.3140974  -3.6070211
O    3.3118027  -0.2532102   0.1024258
H    3.7321635  -0.6693199   0.8547560
H    2.4041142  -0.5543763   0.1378067
O    5.1860470   1.6252452  -3.2117053
H    6.1125627   1.7849264  -3.3903720
H    4.7235503   2.0932172  -3.9066515
O   -0.6022158   3.9156343  -3.0390156
H   -0.9633652   3.7535645  -2.1677201
H    0.3309109   4.0650220  -2.8879887
O   -1.9446572  -0.1435935  -2.9627066
H   -1.3628758  -0.9034181  -2.9557630
H   -2.0640263   0.0756527  -2.0388379
O   -0.0537295  -2.2384570  -2.7000767
H   -0.3251829  -3.1438734  -2.8496945
H    0.6825996  -2.1069601  -3.2970519
O    4.0966501  -0.9467695  -2.5674708
H    3.8856628  -0.8024137  -1.6452468
H    4.5543802  -0.1505124  -2.8363744
O    1.0215030   1.4541754  -1.9420601
H    1.9359978   1.7001081  -1.8039744
H    0.5238848   2.0673558  -1.4014705
O   -0.8751609   1.7166396  -4.3599215
H   -1.2774246   1.0160951  -3.8125579
H   -0.7709330   2.5451194  -3.8550023
H   -0.0257750   1.4246908  -4.7413599
49
   Energy =     -942.5413769683  kJ/mol
O   -0.9215797   3.1502209  -0.5660633
H   -0.1147850   2.6788428  -0.7727907
H   -1.6205996   2.5845271  -0.8934971
O    2.3731478   0.7693960   1.3335712
H    2.1815334  -0.1570516   1.4778976
H    3.2946971   0.8640462   1.5736534
O   -0.5893059  -0.7229024   4.1206100
H   -1.4983640  -0.8779705   3.8648396
H   -0.5728860  -0.8918473   5.0624376
O   -3.1495346  -1.0785275   3.0430230
H   -3.1043890  -1.6386213   2.2683565
H   -3.9023619  -1.4077901   3.5336231
O   -0.1806270  -3.7202490   0.7300634
H   -0.2877624  -4.6283340   1.0124726
H   -1.0725521  -3.3764215   0.6841993
O    1.0315723  -1.4948280   2.0065579
H    0.6032670  -1.4797724   2.8622326
H    0.8370868  -2.3638738   1.6561496
O   -2.4733668  -2.1871704   0.6397369
H   -1.9682602  -1.3877978   0.4923532
H   -3.0250986  -2.2691697  -0.1379001
O   -2.7311527  -0.9131357  -2.0253924
H   -3.1509124  -1.1658952  -2.8474420
H   -1.8060792  -0.8131069  -2.2491884
O    1.3874396  -2.7485581  -1.3861126
H    0.8580250  -3.2632449  -0.7772867
H    1.7380144  -3.3916396  -2.0020628
O    1.4725158   1.7345786  -1.1719328
H    1.8737542   1.4184824  -0.3626477
H    2.1407106   2.2929968  -1.5688410
O    0.4348148   1.7845104   3.2048838
H    0.1000692   0.9685029   3.5762708
H    1.1310396   1.5090343   2.6088676
O   -3.5792000   1.5361858   1.9220758
H   -3.4373783   0.6754331   2.3155763
H   -3.6095576   1.3675215   0.9805441
O   -3.3012109   1.5739665  -0.9150572
H   -4.0078927   2.0069092  -1.3936099
H   -3.1967264   0.7296733  -1.3533529
O   -0.0194049  -0.5045381  -2.0548738
H    0.5352110  -1.2783742  -1.9577643
H    0.5963793   0.2244557  -2.1271870
O   -0.8848874  -0.0716129   0.5320741
H   -0.1829921  -0.4351082   1.0715788
H   -0.5484943  -0.1182955  -0.3626391
O   -1.4489465   2.9431630   1.9206267
H   -2.2854786   2.4464461   1.9959392
H   -0.7273661   2.4975646   2.4032750
H   -1.2098355   3.0953503   0.9868973
49
   Energy =     -942.4135588006  kJ/mol
O   -1.0940619   0.7450460  -0.4973594
H   -0.4881235   0.5790626   0.2245405
H   -1.7630511   0.0663213  -0.4099666
O    0.9638132  -6.0257457  -0.9888062
H    0.2899347  -5.6046764  -1.5221351
H    0.7750003  -6.9613537  -1.0583665
O    2.8775744  -2.9593420   0.0315543
H    2.4525484  -3.5475666   0.6554101
H    3.2388106  -3.5400112  -0.6379104
O   -0.7133938  -2.3950723   1.3903385
H   -0.1958514  -1.6957390   1.7890039
H   -0.2371620  -3.1973411   1.6034566
O    2.2057370  -2.4186780  -3.6891561
H    2.5989288  -2.4617961  -4.5605873
H    2.4323755  -3.2545854  -3.2820380
O   -0.4070477  -4.3738610  -2.4542102
H   -0.1432708  -3.5674625  -2.0114975
H   -1.3497045  -4.2769122  -2.5878153
O    2.6610361   0.1018480  -2.3928437
H    2.7010465  -0.7922885  -2.7316216
H    2.8633734   0.0148458  -1.4615320
O    3.1101742  -4.6829813  -2.1448458
H    2.4475217  -5.3166737  -1.8706617
H    3.8320311  -5.2180084  -2.4742695
O    0.4296347  -2.1393513  -1.1532617
H    1.3291996  -2.3298187  -0.8880138
H   -0.0681489  -2.1465765  -0.3359426
O   -2.8344434  -1.5062425  -0.0935061
H   -2.3083617  -1.9696500   0.5579099
H   -3.6706061  -1.3457596   0.3434474
O    1.0958707  -4.6375229   1.4173447
H    1.2604939  -5.2147735   2.1626850
H    0.9415657  -5.2316947   0.6831777
O   -2.7204966  -2.7563375  -2.6270803
H   -3.5831625  -2.7847335  -3.0404232
H   -2.8752931  -2.3455235  -1.7767150
O    3.1446969  -0.3169326   0.4066080
H    3.9597104   0.0589143   0.7387877
H    3.2970697  -1.2617176   0.4104864
O    0.6688911   0.0239806   1.6433369
H    1.5628448  -0.0141545   1.3038611
H    0.7147859   0.6439208   2.3709488
O   -0.6039669  -1.4954343  -4.0896794
H    0.1406618  -2.0750907  -3.9303752
H   -1.3374451  -1.9191380  -3.6443299
O    0.1556009   0.5253023  -2.7351652
H   -0.1879351  -0.2065040  -3.2816340
H   -0.3145821   0.5816289  -1.8819707
H    1.1194833   0.4478448  -2.6043340
49
   Energy =     -942.3092945359  kJ/mol
O    2.3025811   1.3954983  -3.6248115
H    2.6082499   2.0955629  -3.0483332
H    2.7388604   0.6085745  -3.2988320
O    1.2437864   3.4813782   0.2601134
H    1.5443866   2.9015702   0.9596228
H    0.8818639   4.2405945   0.7166811
O   -2.7775004   1.1034598   0.1907003
H   -2.2251608   1.2502366   0.9583127
H   -3.6334619   1.4505592   0.4411066
O   -2.2837139  -1.5148070  -0.4960548
H   -2.5795946  -0.6441437  -0.2310054
H   -3.0715873  -2.0569196  -0.4611152
O    1.0179973  -0.5781254   2.8070349
H    1.1748591  -1.1109056   3.5863878
H    0.8627387  -1.2140446   2.1089284
O   -0.6953980   1.4596034   1.7823289
H   -0.0800518   1.2219438   1.0889904
H   -0.4859225   0.8657671   2.5029743
O    0.2925818  -1.9963638   0.5214865
H    0.7063896  -2.5258599  -0.1598711
H   -0.6399955  -2.0162756   0.3075838
O    3.5238809  -0.9116681  -2.3789952
H    4.3474489  -1.2174765  -2.7585583
H    3.7821700  -0.4668874  -1.5719586
O    2.5943092   1.6611307   2.1007141
H    2.9879230   2.0128418   2.8989739
H    2.0897592   0.9033409   2.3957316
O    3.2003966   3.2742690  -1.6731497
H    2.5245156   3.5979798  -1.0779628
H    3.6905117   4.0558999  -1.9274953
O   -1.0384485   2.7016384  -1.4566462
H   -1.7244991   2.2383918  -0.9764501
H   -0.3101052   2.7593702  -0.8385569
O   -0.8551925  -1.2903882  -2.9194239
H   -0.0788121  -1.7977257  -2.6834294
H   -1.4326772  -1.3683978  -2.1602947
O    1.4251633  -2.7175562  -1.9641123
H    2.2090020  -2.1903604  -2.1174511
H    1.6210346  -3.5621627  -2.3692364
O    3.6861553   0.8905590  -0.3659844
H    3.6652253   1.0431641   0.5785393
H    3.7898488   1.7620354  -0.7475966
O    0.8387569   0.5791100  -0.3576318
H    1.7871796   0.6887530  -0.4233883
H    0.7174522  -0.3504759  -0.1652609
O   -0.2260872   1.1543050  -3.3215698
H   -0.4683739   0.2236738  -3.1560148
H   -0.5417064   1.7357956  -2.6043259
H    0.7350292   1.2512599  -3.4595579
49
   Energy =     -941.7815129768  kJ/mol
O    0.6665311   1.9548533  -3.7860003
H    0.8253172   1.0138844  -3.8582206
H    1.5370825   2.3494505  -3.8337974
O    3.4516149   4.5406772  -1.4330545
H    3.5071049   4.0475627  -2.2513517
H    3.7199630   5.4284115  -1.6692079
O    1.8669785   3.2494406   2.2223470
H    1.5034710   2.3720879   2.3405239
H    1.6357314   3.7151873   3.0257498
O    0.9927061   0.6388431   1.8224773
H    1.6059857   0.5303850   1.0958576
H    1.1737854  -0.1010793   2.4017668
O    5.3383238  -1.1794586  -1.2461328
H    6.1219525  -1.6513498  -1.5273729
H    5.6489071  -0.5828133  -0.5653952
O    4.2511672   2.8963565   0.7057776
H    3.6559292   3.1636984   1.4058286
H    4.1965713   3.6021708   0.0618080
O    2.7602700  -1.7100317   0.0427658
H    3.5677554  -2.1300575  -0.2528637
H    2.9431337  -0.7723385  -0.0133019
O    1.3632843  -0.7937510  -3.8020840
H    0.9817346  -1.2649615  -3.0616573
H    1.1508442  -1.3320773  -4.5642685
O    5.8541458   0.5736683   0.8117508
H    6.6702748   0.6595487   1.3041014
H    5.4775603   1.4534496   0.8161501
O    3.3804612   2.8873886  -3.6822654
H    3.7984091   3.1542665  -4.5007683
H    3.7479927   2.0237028  -3.4956678
O    0.8787810   4.2121242  -0.2550385
H    1.1241024   3.9053972   0.6176511
H    1.7126305   4.3822186  -0.6927759
O   -0.9437517   0.3689471  -0.2487380
H   -0.5246647   0.4511556   0.6076842
H   -0.5103877  -0.3802997  -0.6569981
O    0.5042887  -1.7985458  -1.4012187
H    0.0412226  -2.6298795  -1.2997040
H    1.3063261  -1.9067157  -0.8904483
O    3.6727919   0.3592243  -2.8346138
H    3.0727083  -0.2384435  -3.2801967
H    4.3540558  -0.2086405  -2.4750858
O    2.5862224   1.0086636  -0.3583959
H    3.2251576   1.6507841  -0.0496982
H    2.8178881   0.8612833  -1.2751627
O   -0.4769846   2.5001621  -1.5714541
H   -0.6508959   1.6879652  -1.0593245
H    0.0489318   3.1393335  -1.0546781
H   -0.0491376   2.2965917  -2.4245025
49
   Energy =     -941.7496682013  kJ/mol
O    2.5770061   1.6949586  -0.8672683
H    2.8458975   0.8312093  -1.1794954
H    2.9522531   1.7602607   0.0106706
O    1.4041596   1.4678537   3.4291538
H    1.2054057   0.5560166   3.6410531
H    1.3753986   1.9216342   4.2712388
O   -1.5602165  -0.3217944   2.3704427
H   -0.6417197  -0.4864126   2.1580380
H   -1.6364689  -0.5481203   3.2971646
O   -2.4399452  -1.8111219   0.2597436
H   -2.3810297  -1.3228838   1.0807209
H   -3.3723982  -2.0023619   0.1606986
O    1.0362006  -3.5919252   2.8290622
H    0.6338703  -4.3472918   3.2573180
H    0.6737263  -3.5970155   1.9433773
O    0.5672561  -1.1050507   4.1960280
H    0.7942051  -1.8705978   3.6685026
H    0.7525782  -1.3707016   5.0965482
O   -0.0695408  -3.3002678   0.3100876
H   -0.9875568  -3.0452307   0.2203433
H    0.2726604  -3.2832770  -0.5834788
O    3.3274239  -1.0044414  -1.4552071
H    4.1273855  -1.1400341  -1.9626785
H    3.5809534  -1.1947218  -0.5522302
O    3.7993153  -3.1291378   2.9654050
H    4.3896786  -3.8808138   2.9173886
H    2.9224439  -3.5091165   2.9147679
O    3.6417474   1.6159134   1.7832466
H    2.9463216   1.6787110   2.4376857
H    4.2821228   2.2753326   2.0495865
O   -0.7298701   2.2770714   1.6680299
H    0.0278471   2.1389403   2.2360402
H   -1.3398232   1.5797268   1.9078612
O   -1.0531228  -0.3051793  -1.7125696
H   -1.6171096  -0.7480662  -1.0788337
H   -0.3746758  -0.9474712  -1.9199870
O    0.9486940  -2.3008046  -2.1167090
H    1.8113050  -1.9169895  -1.9603772
H    1.0090732  -2.6772311  -2.9944953
O    3.5478703  -1.0698180   1.2157067
H    3.8185438  -1.7590194   1.8219974
H    3.9207843  -0.2681096   1.5818352
O    0.7854061  -0.7574349   1.1204729
H    1.7318824  -0.7891985   1.2584039
H    0.5669754  -1.6153626   0.7570182
O    0.0274236   1.7972797  -0.7320235
H   -0.2697258   1.9799382   0.1793073
H    1.0009138   1.7578240  -0.7862965
H   -0.3804318   0.9825141  -1.0813036
49
   Energy =     -941.3470807145  kJ/mol
O    3.2903897   0.8052653  -0.7800558
H    2.9162868   0.4084485   0.0063504
H    3.0154906   1.7210887  -0.7406956
O    0.9956616   3.9086541  -2.9329222
H    0.0643277   3.7756162  -2.7575100
H    1.0361847   4.7485977  -3.3897633
O   -1.6007553   0.9981017  -4.5066026
H   -2.0403535   1.0468730  -5.3552640
H   -1.8158074   0.1266321  -4.1747222
O   -1.9779644  -1.3696018  -3.1569398
H   -2.5289739  -2.0928926  -3.4554198
H   -2.3542408  -1.1127941  -2.3153240
O    0.2998578   2.1049527   1.1281323
H    0.7823144   2.8298396   0.7311111
H   -0.6205440   2.3504629   1.0362822
O   -1.3129965   2.7009737  -2.3646221
H   -1.9451916   2.7415015  -1.6473090
H   -1.7848307   2.2685944  -3.0761499
O   -2.3929752  -0.3409832  -0.6679985
H   -1.4495154  -0.1862254  -0.7102466
H   -2.4902012  -1.0623988  -0.0467434
O    0.6983873  -2.4243895   0.4524597
H    1.0924336  -1.6608100   0.8737970
H    1.2768969  -3.1509764   0.6832176
O   -2.4666594   2.2859265   0.1669661
H   -3.2377180   2.6502201   0.6012587
H   -2.6802202   1.3626489   0.0335440
O    2.1794100   3.4309326  -0.4772717
H    2.7897836   4.1172055  -0.2083391
H    1.8448824   3.7257067  -1.3240602
O    1.2207968   1.4531194  -4.4295395
H    0.2886502   1.2669849  -4.5404807
H    1.2457583   2.3179352  -4.0204897
O    0.7102726  -2.2113384  -2.4090753
H    0.6540470  -2.2498686  -1.4545045
H   -0.1672786  -1.9538117  -2.6909178
O   -2.0821500  -2.5736594   0.8676805
H   -2.3952965  -2.8721207   1.7213265
H   -1.1307946  -2.6658044   0.9154656
O    1.8583292  -0.1082185   1.5598258
H    1.2607810   0.6297754   1.6787901
H    2.3286051  -0.1725371   2.3908221
O    0.0993456   0.5556836  -1.1891032
H   -0.2549030   1.2436948  -1.7521305
H    0.3373408   1.0070299  -0.3794761
O    2.3329734  -0.2960788  -2.9145947
H    1.7129519  -1.0226671  -2.7150242
H    1.9255997   0.3655052  -3.5049666
H    2.6693466   0.1174877  -2.0972812
49
   Energy =     -941.2060215651  kJ/mol
O   -0.1104398   1.9484952  -3.4121167
H    0.6012917   1.3133624  -3.4889018
H    0.1561503   2.5219283  -2.6938164
O   -1.7222108   3.6121989   0.6688456
H   -1.5867365   3.0588277   1.4377919
H   -2.0870188   4.4246289   1.0191654
O   -3.4056723  -0.0761275   1.3802514
H   -2.7584111   0.3837046   1.9145346
H   -4.1801729  -0.1348730   1.9393124
O   -2.1221838  -2.3024291   0.2759302
H   -2.5919944  -1.5869812   0.7040231
H   -2.5905347  -3.0922463   0.5455362
O    1.5164136   0.0601670   2.1214980
H    2.0379630  -0.3417580   2.8159717
H    1.3356345  -0.6555145   1.5124247
O   -1.2206212   1.3420482   2.1402652
H   -0.8201171   1.0202812   1.3328534
H   -0.5794397   1.1426636   2.8221620
O    0.6629847  -1.7819144   0.2156610
H    0.9664783  -2.1368324  -0.6196690
H   -0.2072779  -2.1615159   0.3356478
O    1.9758809   0.0147216  -3.4964023
H    2.4184945   0.0744962  -4.3427896
H    2.6516959   0.2362465  -2.8560492
O    2.7242766   2.0622357   0.6216783
H    3.3275291   2.5718953   1.1622195
H    2.3523332   1.4158545   1.2214287
O    0.5532612   3.0566432  -0.9219348
H   -0.0960203   3.5001778  -0.3764426
H    1.3322746   2.9993167  -0.3690305
O   -3.4737993   1.8313821  -0.8057329
H   -3.5352100   1.1587244  -0.1277863
H   -2.9290627   2.5152403  -0.4165655
O   -1.9372236  -1.7405891  -2.4945072
H   -1.0178658  -1.9660510  -2.6352176
H   -2.0982135  -1.9523362  -1.5752158
O    0.8454865  -2.3286738  -2.5542646
H    1.3126973  -1.6091526  -2.9783572
H    1.1440996  -3.1128885  -3.0143610
O    3.6932690   0.4157411  -1.4441568
H    4.6423841   0.4927590  -1.5395514
H    3.4679513   1.0516801  -0.7654339
O   -0.5849535   0.6062929  -0.3130345
H   -0.0744106   1.3293258  -0.6769309
H    0.0101628  -0.1428278  -0.3355305
O   -2.3112578   0.7678855  -2.8328135
H   -2.1679188  -0.1880067  -2.6989865
H   -2.7403026   1.1741706  -2.0562579
H   -1.4777636   1.2235033  -3.0561638
49
   Energy =     -940.1768355015  kJ/mol
O   -2.5070589  -1.9573850   3.3798119
H   -1.9940079  -2.4844596   3.9920392
H   -2.1843644  -1.0648540   3.5027259
O    4.4773670  -2.3954101   2.3900588
H    4.1461094  -1.7324971   2.9955884
H    5.4226838  -2.4052994   2.5388190
O    2.4474193   0.7657524   1.4605309
H    2.7564606   0.4789082   2.3196380
H    2.5353363  -0.0074281   0.9034727
O    0.8304888  -1.0695485   4.7376075
H    0.3873217  -1.8143554   5.1434608
H    0.1396488  -0.4196765   4.6101015
O    1.8739672  -4.2033936  -0.2450608
H    2.2043166  -3.3126831  -0.3606262
H    2.0349899  -4.6300700  -1.0864110
O    2.6221580  -4.5381478   2.4072236
H    2.6070766  -4.6704033   1.4595252
H    3.4166025  -4.0286665   2.5657733
O   -0.3130618  -0.9981149   0.0941101
H   -0.4676459  -0.0841135   0.3319264
H    0.3724226  -1.2897216   0.6948828
O    3.2028310  -1.7162259  -0.0455503
H    3.7501291  -1.9392509   0.7071621
H    3.8244043  -1.4602890  -0.7267214
O    1.2507998  -2.0172718   2.1489601
H    1.0356633  -1.7138970   3.0307374
H    1.5715287  -2.9102130   2.2740213
O   -0.7686819  -3.3542935   5.1537098
H   -1.1394841  -3.7148337   5.9589227
H   -0.3861153  -4.1090915   4.7067488
O    3.3671003  -0.3721143   3.9619001
H    2.5673325  -0.6215048   4.4245308
H    3.8630097   0.1410861   4.5995132
O    0.3271038  -5.3664694   3.5674043
H    1.2490365  -5.2116161   3.3626805
H    0.2940556  -6.2805821   3.8487528
O   -0.1267602   1.4484434   1.4739720
H   -0.2657151   2.3292197   1.1264438
H    0.8244927   1.3455706   1.4936286
O   -1.2288071   0.5470746   3.8146552
H   -1.6937069   1.2459875   4.2742640
H   -0.8915507   0.9640862   3.0220578
O   -0.6905393  -4.8360314   0.9306742
H   -0.4276331  -5.0782546   1.8184013
H    0.1289586  -4.6106609   0.4908077
O   -2.0080020  -2.6456478   0.9726286
H   -1.4560583  -1.9633942   0.5459276
H   -1.5785435  -3.5212134   0.9389251
H   -2.2342469  -2.3967753   1.8886315
49
   Energy =     -940.1768354955  kJ/mol
O   -0.7468102   1.0916893  -1.0812275
H    0.0347486   0.5433888  -1.1474366
H   -0.4087164   1.9847119  -1.0175536
O    2.0102264   2.5869532   1.6079342
H    1.7037284   2.9204562   0.7649122
H    2.2833385   3.3674018   2.0897651
O    2.2700181  -1.3246459   2.9707829
H    2.5819632  -1.5947058   3.8342695
H    1.9443016  -2.1305690   2.5704731
O    1.1406083  -3.4707410   1.5979490
H    1.0952282  -4.3372800   2.0015601
H    1.5554219  -3.6228755   0.7490462
O    3.4164619  -2.0037471  -2.8860714
H    3.8697411  -1.3126768  -2.4035663
H    4.0738498  -2.3435043  -3.4929136
O    3.4797315   0.3075636   1.0155250
H    3.3391201  -0.2701779   1.7653879
H    3.1560586   1.1601953   1.3055357
O    1.7888472  -3.3877034  -1.0235583
H    1.0130073  -3.4393233  -1.5814643
H    2.5052003  -3.1897695  -1.6264776
O    0.9814754  -0.7619981  -3.6255472
H    1.8189640  -1.2099859  -3.5081977
H    0.8820630  -0.6837697  -4.5741508
O    4.5293138   0.1587107  -1.5140509
H    5.4444770   0.4271036  -1.5933780
H    4.3589345   0.1624635  -0.5723460
O    1.0782685   3.2261780  -0.8877856
H    0.9644655   4.1243492  -1.1979285
H    1.6145947   2.8063428  -1.5600532
O    0.2698488   0.7004767   2.8357887
H    0.7887161   1.4200073   2.4767571
H    0.8980659  -0.0112273   2.9569167
O   -1.3411990  -2.4411987   0.5732624
H   -0.5685567  -2.8205584   0.9915463
H   -1.1482625  -2.4757848  -0.3634502
O   -0.6017354  -2.6318522  -2.2153074
H   -1.2723506  -3.0268856  -2.7721513
H   -0.2631142  -1.8996664  -2.7301772
O    2.3704118   1.7154355  -2.6599793
H    1.7848535   0.9998026  -2.9066413
H    3.1356647   1.2806296  -2.2842360
O    1.4703656  -0.5399010  -0.7223439
H    2.1081373  -0.2451241  -0.0725708
H    1.5139416  -1.4951849  -0.6851252
O   -1.4848193   0.0569178   1.0967468
H   -0.8415459   0.3018806   1.7883957
H   -1.3142499   0.5406362   0.2666214
H   -1.4965238  -0.9075705   0.9490612
49
   Energy =     -940.1238119525  kJ/mol
O   -3.1176603  -0.1268908   1.0524047
H   -4.0146578  -0.3546366   1.2960818
H   -2.9042433  -0.7251284   0.3365722
O   -1.7612122  -1.0807557  -1.1373752
H   -1.4239235  -1.9044142  -1.4890488
H   -1.9094844  -0.5335150  -1.9083448
O   -0.4870686   3.7271973   0.5506119
H   -1.2761939   3.3143951   0.2002880
H   -0.5926888   4.6566803   0.3487282
O   -0.2833741  -3.1761654  -1.8627425
H    0.5540647  -2.7772453  -2.0981363
H   -0.3807202  -3.9072565  -2.4725628
O    1.8410692  -1.0397811   2.8596472
H    0.9007643  -1.0012378   3.0334071
H    2.1680703  -1.7122434   3.4569043
O   -0.0222719   2.7122771   3.0433638
H   -0.3034239   3.2657829   3.7716742
H   -0.2307989   3.2216436   2.2604759
O    0.7294581   0.8981638  -3.2207498
H    1.0528769   1.4735148  -2.5277687
H    1.1285903   0.0488262  -3.0332121
O   -0.7388582   0.1234429   2.6030302
H   -0.6531328   1.0410548   2.8608882
H   -1.6702774   0.0137428   2.4125692
O   -2.4758193   2.2932537  -0.4453419
H   -2.3236944   1.9284230  -1.3168967
H   -2.8164423   1.5594188   0.0658464
O    1.9384122  -1.5420108  -2.2827390
H    2.3432527  -1.3774108  -1.4313506
H    2.6583496  -1.8435214  -2.8364834
O   -1.8982629   0.9350111  -2.8864348
H   -2.3970052   1.0771291  -3.6907419
H   -0.9825628   0.9764987  -3.1614317
O    3.1347904  -1.0412387   0.1061366
H    3.4791637  -0.1552482   0.2169481
H    2.6458768  -1.2110504   0.9111078
O    3.6504772   1.7318941   0.5276965
H    4.4700674   2.2057435   0.3877324
H    3.4685062   1.8378037   1.4612493
O    2.6949587   1.6923014   2.9959969
H    1.8588709   2.1499338   3.0819100
H    2.4767585   0.7687209   3.1194430
O    1.2477333   1.9599136  -0.6648779
H    0.7972260   2.7260809  -0.3100793
H    2.1334989   2.0152312  -0.3068128
O    0.1634705  -0.1630127   0.2334012
H    0.5492571   0.6596140  -0.1224636
H   -0.1405705  -0.0432065   1.1528527
H   -0.5555952  -0.4933283  -0.3375819
49
   Energy =     -939.0981367222  kJ/mol
O    0.6986125  -1.2449060  -1.8331835
H    0.2138125  -1.5890860  -1.0832766
H    0.2704252  -0.4130281  -2.0343948
O    0.5351646   3.1701556   3.6797897
H    0.2353807   3.1451494   4.5882805
H    0.7509549   2.2609717   3.4732217
O    3.2465675   1.8382340  -0.8672215
H    2.3755427   2.2338353  -0.8414004
H    3.6013973   1.9818056   0.0098956
O   -1.0314580   0.7317157   0.6506904
H   -0.9801103   0.9520622  -0.2791817
H   -1.4804590   1.4768806   1.0494116
O    5.0898767  -0.1674933   2.6649934
H    6.0437261  -0.1679212   2.7425971
H    4.8660346   0.7406432   2.4624247
O    1.1916222   0.9041866   2.3775435
H    1.2972947  -0.0069004   2.6506826
H    0.5529626   0.8687364   1.6657089
O    3.6782329   2.0688881   1.8329056
H    3.5999235   2.9704565   2.1441823
H    2.8296464   1.6725781   2.0296049
O    2.7204314   4.6161196   2.6769802
H    3.1819757   5.1849763   3.2927969
H    1.9776684   4.2757073   3.1752510
O    1.6047670   5.6831400   0.2284467
H    2.0863619   5.4584922   1.0243430
H    2.0747868   6.4346448  -0.1323485
O   -0.7360983  -1.9481342   0.5834417
H   -1.4563350  -2.5748405   0.5174911
H   -1.1643156  -1.1052137   0.7316522
O   -1.0905159   3.4289904   1.4375016
H   -1.5919510   4.2344334   1.3122991
H   -0.6697799   3.5383649   2.2900682
O    1.2863712  -1.8905463   2.4795288
H    0.5459852  -2.1261360   1.9208006
H    1.2420847  -2.5078547   3.2094741
O    0.8060234   3.2290182  -0.6957925
H    1.1687541   4.1134016  -0.7420925
H    0.2302663   3.2455375   0.0684602
O   -0.5567234   1.3202751  -2.0136199
H   -0.0606628   2.1280976  -1.8824793
H   -1.1655788   1.5250677  -2.7229903
O    3.7157897  -1.8372607   0.9717259
H    2.9309610  -1.9527477   1.5070370
H    4.2969857  -1.3008986   1.5105935
O    3.1093201  -0.6662324  -1.1803136
H    3.3656244  -1.1276512  -0.3595905
H    2.2118579  -0.9221045  -1.4654041
H    3.1877440   0.3014566  -1.0822660
49
   Energy =     -938.8873257867  kJ/mol
O    0.7696167   2.0400894   0.0508715
H    1.2998894   1.2444990   0.0096641
H    0.2354303   2.0137670  -0.7427300
O    0.9683034  -1.9996200   1.8202131
H    1.3897148  -2.3830886   2.5891185
H    0.6874141  -2.7522799   1.3001597
O   -3.7185481  -1.5414018   2.3917626
H   -4.2441858  -1.0063551   1.7973879
H   -4.2642835  -1.6403257   3.1716588
O   -5.0126829   0.0975043   0.5037366
H   -5.9366795   0.3336863   0.5831068
H   -4.9251465  -0.2317111  -0.3905821
O   -4.7238425  -3.3996161  -1.1808402
H   -4.6042519  -2.5890872  -1.6754028
H   -5.0089620  -4.0389861  -1.8333463
O   -2.6156924  -3.3214553   0.5293929
H   -3.3291366  -3.5345198  -0.0718161
H   -3.0542582  -3.0466621   1.3343774
O   -4.0957776  -0.7991066  -1.9260757
H   -4.0878571  -0.4330253  -2.8102549
H   -3.1883055  -0.7308023  -1.6299673
O   -1.4470370  -0.1916274  -3.4475004
H   -0.7873452  -0.7805900  -3.0817394
H   -1.2566416  -0.1707927  -4.3851394
O   -0.0262566  -3.8113261   0.0226173
H    0.2479906  -4.7251596  -0.0518676
H   -0.9624531  -3.8567597   0.2158094
O    2.1766070  -0.4144773  -0.0910894
H    1.9621326  -0.9344214   0.6831910
H    3.1323314  -0.3650786  -0.0897427
O   -1.1695671  -0.4015975   2.8898916
H   -0.5437236  -0.9853267   2.4616027
H   -2.0239789  -0.7950568   2.7137627
O   -3.1607574   2.2575187   0.3142925
H   -3.7966007   1.5496406   0.4165818
H   -2.7409873   2.0831496  -0.5278712
O   -1.3178421   2.0992524  -1.8836451
H   -1.3606021   1.3714413  -2.5035757
H   -1.3219913   2.8828865  -2.4329643
O    0.3324420  -1.6146611  -1.8251522
H    1.1169596  -1.2301739  -1.4345718
H    0.2897135  -2.4974740  -1.4581823
O   -1.9142032  -0.7747781  -0.3931604
H   -1.0777214  -0.9085544  -0.8384170
H   -2.1202343  -1.6265520  -0.0086040
O   -1.1117005   1.8929978   1.7717693
H   -1.9400770   2.0777034   1.2902490
H   -1.1335769   1.0115003   2.1897037
H   -0.3342751   1.9903804   1.1901235
49
   Energy =     -938.8121722986  kJ/mol
O    2.9136287   3.3814344  -1.9477493
H    3.4726694   4.0003862  -2.4170291
H    2.3060915   3.0558387  -2.6116298
O   -0.6387812  -3.1412577   0.2302867
H   -1.1392281  -2.6930392   0.9118323
H   -0.8443429  -4.0679765   0.3518919
O    2.4308039  -0.9697264   2.7710660
H    2.5341341  -1.2766277   3.6716135
H    3.0328450  -0.2292845   2.6993466
O    3.6563398   1.4784394   2.2491050
H    4.3739332   1.8663146   2.7495687
H    2.9124944   2.0596471   2.4064036
O    1.2934788   2.7995124   2.4001429
H    1.1934872   3.2847487   1.5813641
H    1.0737830   3.4330968   3.0828990
O    0.0188439   0.3069651   1.9801899
H    0.7985625  -0.1900586   2.2268830
H    0.2203456   1.2087274   2.2293346
O    1.0219498   4.0852489   0.0997484
H    0.2601784   3.7775372  -0.3910357
H    1.7529840   3.9965637  -0.5114597
O    0.8142477   2.3181444  -3.4834522
H    0.6201335   2.6621006  -4.3551545
H    0.0786532   2.6054240  -2.9428762
O   -1.8922884  -1.6857990   2.1198108
H   -1.4115986  -0.8651627   2.2263222
H   -2.8001644  -1.4160080   1.9826058
O   -1.2702126  -1.6763888  -2.0401293
H   -1.0789160  -2.3368515  -1.3745123
H   -2.0257765  -2.0243990  -2.5132712
O    2.0857894  -2.5028453   0.4245019
H    2.2869670  -2.2221593   1.3170232
H    1.1829693  -2.8170712   0.4695493
O    3.9707377   1.1837379  -0.5432025
H    3.9663768   1.4220030   0.3836535
H    3.7519567   1.9953758  -1.0006192
O   -0.9700889   2.9408376  -1.5493042
H   -1.2081902   2.1108543  -1.1366459
H   -1.8005117   3.4057574  -1.6497976
O    1.0495756  -0.4873305  -3.1780898
H    0.1973796  -0.8967430  -3.0297835
H    0.8433326   0.4157219  -3.4185300
O   -1.4855325   0.6269112  -0.3730828
H   -0.8367988   0.4254642   0.3010203
H   -1.4717296  -0.1333374  -0.9541877
O    1.9610856  -0.3171065  -0.8287520
H    2.0651244  -1.1839475  -0.3929214
H    2.7753529   0.2158078  -0.7569420
H    1.6849276  -0.4189328  -1.7591034
49
   Energy =     -938.7813253213  kJ/mol
O    4.7875627  -0.3083991  -1.6398791
H    4.4486015   0.5675565  -1.8233409
H    5.3458568  -0.1934921  -0.8711429
O    1.4103152   1.7785081  -0.5937222
H    0.8517833   2.4465340  -0.1966898
H    1.9026581   1.4104829   0.1397676
O    0.4325014  -1.5614679   1.6264703
H    0.3903593  -0.8194820   2.2294067
H   -0.2540087  -2.1556819   1.9289020
O    0.6175409   0.6510724   3.3994019
H    0.0256343   0.6327132   4.1511737
H    1.4860084   0.5056674   3.7741989
O    3.3690119   4.1759681   2.2553397
H    3.2883882   5.1287081   2.2148719
H    2.4736884   3.8547273   2.1502142
O    0.7929302   3.0748976   1.9445252
H    0.7038300   2.2780248   2.4669295
H    0.0512666   3.6190425   2.2085191
O    3.2332210   0.4013621   3.8876796
H    3.7325032   1.1671466   4.1707744
H    3.8874815  -0.2909342   3.7953741
O    6.3413553   0.2035747   0.7533799
H    6.1410817   1.1356792   0.8365852
H    7.2925182   0.1705458   0.6531326
O    4.6115303   2.7114418   4.3003028
H    4.7767204   3.1522672   5.1335113
H    4.2041423   3.3810576   3.7512116
O    3.7377620   2.3220868  -1.9060556
H    3.7301229   2.7482419  -2.7629014
H    2.8164905   2.2810453  -1.6502710
O    0.5867223  -0.8299492  -1.1730015
H    0.7126428   0.1186807  -1.1631711
H    0.3068226  -1.0440705  -0.2832491
O    3.0249977  -2.7779087   1.3054165
H    2.2153133  -2.3835983   1.6291165
H    3.7205714  -2.3150440   1.7720907
O    5.0679980  -1.4009353   2.7160629
H    5.7318150  -1.9739903   3.0992160
H    5.5505572  -0.8576210   2.0933292
O    5.0221254   2.5840116   0.5487289
H    4.7149809   2.7749713  -0.3373004
H    4.6279194   3.2664505   1.0916193
O    3.1093818   0.6236393   1.1007014
H    3.0505350   0.5601412   2.0537787
H    3.8396441   1.2221751   0.9447425
O    2.8920186  -1.9398708  -1.1005741
H    2.9920409  -2.3222167  -0.2083898
H    2.0118516  -1.5346952  -1.2160054
H    3.6042691  -1.3017489  -1.2947013
49
   Energy =     -938.2210260098  kJ/mol
O    1.3653876   2.1384970   0.6476497
H    2.2499032   2.2148773   1.0049304
H    1.4952356   2.0393212  -0.2953004
O    3.4326434   0.6225035   4.1348336
H    3.6578672   1.1396016   3.3617004
H    3.5382004   1.2285449   4.8679248
O    2.1156121  -3.3519750   3.2403135
H    1.9434577  -3.6142798   2.3362061
H    1.7613160  -4.0666232   3.7690888
O    1.6203702  -3.9060316   0.4907078
H    1.3820769  -4.7908709   0.2147967
H    2.3228455  -3.6495076  -0.1064313
O    5.7239452  -1.0665197  -1.1898044
H    6.0331961  -1.0309558  -0.2848457
H    6.5046430  -1.2761017  -1.7020911
O    4.5285912  -1.8327532   3.2669824
H    3.9987612  -2.5883748   3.5202952
H    4.2427159  -1.1320449   3.8527592
O    3.2404937  -2.4082360  -1.1486701
H    2.7158446  -1.9596498  -1.8115162
H    4.1416056  -2.1489314  -1.3400067
O    1.9620580   1.6161378  -2.0601034
H    2.9156970   1.6261870  -1.9805870
H    1.7658517   2.3155790  -2.6831093
O    6.3102739  -0.6493918   1.5088735
H    7.2200426  -0.6422774   1.8057262
H    5.8628081  -1.2335820   2.1207129
O    4.1667244   1.3368758   1.4914959
H    3.7513674   0.5020387   1.2761428
H    5.0915543   1.1212297   1.6099763
O    0.9708934  -0.7694729   3.7529458
H    1.7493467  -0.2519854   3.9580517
H    1.3049644  -1.6515107   3.5909049
O   -0.1796789  -1.7494073  -0.1883212
H    0.3369470  -2.5082992   0.0819233
H    0.2083775  -1.4789106  -1.0202437
O    1.2845612  -0.9938270  -2.4952295
H    0.9204871  -1.1517311  -3.3660726
H    1.4646413  -0.0540938  -2.4772352
O    4.5285931   1.5520863  -1.4079439
H    4.4940928   1.7192098  -0.4662801
H    4.9675254   0.7052162  -1.4854080
O    2.8719494  -0.9549762   1.1630575
H    3.3832462  -1.4581391   1.7965037
H    2.9771399  -1.4295438   0.3386960
O    0.0322072   0.1143990   1.5500124
H    0.5560675   0.8654424   1.2128331
H   -0.0372618  -0.5963148   0.8849970
H    0.3949235  -0.2215110   2.3913131
49
   Energy =     -938.0044882383  kJ/mol
O    0.9142859   3.9736873  -0.6984241
H    1.7307326   3.7816027  -1.1592598
H    0.3437021   3.2329240  -0.9022748
O    5.2908385   2.8586887  -0.1936618
H    6.1674264   3.2282361  -0.2979674
H    5.4395923   1.9234611  -0.0555568
O    3.9807816  -0.5533340   2.9071610
H    4.6675293  -0.8779110   3.4892938
H    3.6254348  -1.3397336   2.4934514
O    1.5460177   0.3603277   4.1393923
H    2.4448337   0.2291989   3.8380848
H    1.6088173   0.3478228   5.0942489
O    3.6586230  -1.5458657  -1.0903134
H    4.0436148  -2.2366044  -1.6293056
H    3.2677040  -2.0091673  -0.3497830
O    5.3244593   0.2660088   0.4166978
H    4.9092500   0.1280291   1.2678230
H    4.8595901  -0.3246708  -0.1756242
O    0.4485658  -1.1769339   2.0930333
H    0.5449857  -0.8239971   2.9773353
H   -0.3600430  -0.7841803   1.7647839
O   -0.5168384   1.5605044  -1.3394198
H   -1.1005653   1.5827698  -2.0974557
H    0.2433895   1.0609124  -1.6365941
O    2.6618205  -2.5204884   1.3478133
H    2.6614338  -3.4591644   1.5341958
H    1.7624414  -2.2415793   1.5186296
O    3.2761885   3.0668332  -2.0270536
H    3.5464634   3.5270440  -2.8214141
H    4.0517681   3.0798645  -1.4665559
O    3.6693533   2.8913165   2.1220183
H    4.3331763   3.1393811   1.4788587
H    3.3308558   2.0536063   1.8065626
O   -0.1698592   2.4297142   3.0601848
H   -0.6469084   1.9189335   2.4064430
H    0.4371961   1.8050182   3.4565305
O   -1.4271659   0.7031978   1.1645915
H   -1.1857211   0.9675346   0.2770771
H   -2.3837691   0.6772030   1.1553321
O    2.0023620   0.6356405  -1.7614795
H    2.5388939  -0.1552236  -1.8116660
H    2.5807320   1.3372893  -2.0598557
O    2.0098244   0.9944043   1.0113383
H    1.5490286   0.2211539   1.3363033
H    2.0272234   0.8816699   0.0611596
O    1.4072675   4.0089277   1.8146910
H    1.2010970   4.0228942   0.8610221
H    0.7644733   3.4655956   2.3084434
H    2.3219754   3.7094302   1.9753032
49
   Energy =     -937.3908659116  kJ/mol
O    0.6481374  -0.3646805  -2.7053040
H    1.5336170  -0.0200582  -2.8193763
H    0.7634929  -1.3138213  -2.6643626
O    4.1097985   1.3656232  -0.2519855
H    4.6512754   2.1378198  -0.0896079
H    4.6093125   0.6395530   0.1210547
O    1.5813955   0.8713889   3.4780538
H    1.4308400   1.5327359   4.1531867
H    0.8669905   0.2449471   3.5922794
O   -0.2127952  -1.2401804   3.4787716
H   -0.9914880  -1.2943094   4.0324491
H    0.3275375  -1.9814679   3.7515073
O    1.6937623  -3.1705983   3.9601948
H    1.8851688  -3.5837700   4.8019215
H    2.4756858  -2.6554870   3.7624392
O    3.3829476  -1.1908873   2.9935274
H    3.1507637  -0.3144433   3.2997753
H    4.1922404  -1.0654702   2.4983841
O    1.1373478  -4.2391657   1.2619693
H    1.1655565  -4.3878216   2.2069333
H    1.4058090  -3.3269023   1.1544732
O    1.1548754  -3.1172322  -2.3978994
H    0.4927133  -3.4449666  -1.7896374
H    1.0673710  -3.6745453  -3.1709431
O    5.1668209  -1.0216616   0.7244053
H    6.0961984  -1.2496455   0.7129170
H    4.7659567  -1.6166951   0.0910852
O    3.4096739   0.3257946  -2.7376253
H    3.8609829   0.6578918  -3.5134365
H    3.7046036   0.8944668  -2.0266544
O    1.4742421   1.8106552   0.8138241
H    2.3554402   1.6119295   0.4978347
H    1.4774579   1.5270404   1.7278283
O   -1.3805536  -1.3649353   0.8415622
H   -1.2295911  -2.1851152   0.3721302
H   -0.8547866  -1.4436508   1.6373160
O   -0.7509105  -3.8093371  -0.5016670
H   -0.2385686  -4.2238199   0.1922791
H   -1.4637649  -4.4242736  -0.6735475
O    3.5575842  -2.0329067  -1.2617956
H    2.9967300  -2.7263628  -1.6088005
H    3.5662547  -1.3655757  -1.9476859
O    1.6947227  -1.5846004   0.7975421
H    2.2420106  -1.3588337   1.5494441
H    2.3007304  -1.6048458   0.0571395
O   -0.3079280   0.5068723  -0.5060813
H   -0.7072214  -0.2153129   0.0146864
H    0.3782738   0.9754293   0.0055504
H    0.0446636   0.1789336  -1.3547985
49
   Energy =     -937.3896923262  kJ/mol
O   -1.4487174   3.2264097  -1.0877634
H   -1.8472429   2.3605088  -1.1728766
H   -0.9334329   3.3330063  -1.8871196
O    3.4632382  -2.0066888  -2.5498505
H    3.4709669  -2.1968318  -1.6119607
H    4.1965090  -2.5102601  -2.9028110
O    0.2300174  -2.6155055  -0.5189107
H    0.3140648  -2.5274353  -1.4681372
H    1.1304832  -2.5958278  -0.1954524
O    0.0619290   0.5294204  -2.9641957
H   -0.7911906   0.3727698  -2.5598458
H    0.3370873  -0.3294686  -3.2842721
O    4.2842929   2.5758417   1.8905019
H    4.1614562   2.8356035   2.8033470
H    5.2170395   2.7123965   1.7256147
O    1.7978867   1.4890787  -1.0237398
H    2.3121178   2.0919995  -1.5603068
H    1.2331995   1.0341007  -1.6482193
O    0.2413038   0.9415808   2.0495836
H    1.1155800   0.6064517   1.8516419
H   -0.3543243   0.3180750   1.6344704
O    2.9769637  -2.3462605   0.1848427
H    3.0617930  -1.5020980   0.6276123
H    3.3790708  -2.9736304   0.7853159
O    2.7811480   0.2012656   1.0877360
H    3.4537601   0.7580096   1.4795017
H    2.5606280   0.6350900   0.2637102
O    0.1470657   3.1943679  -3.4737068
H    0.1484818   2.2447660  -3.5924734
H   -0.2391792   3.5364082  -4.2797306
O    0.8576414  -2.1158382  -3.2744932
H    1.8087967  -2.1638788  -3.1804351
H    0.6539454  -2.7371991  -3.9732563
O    2.6220105   3.8335437  -2.3480224
H    1.8178294   3.8135714  -2.8664288
H    3.2700505   4.2360213  -2.9258693
O   -1.3915372  -0.8808965   0.6457737
H   -0.8116287  -1.5292889   0.2468441
H   -1.9691896  -1.3919705   1.2123179
O   -2.2718116   0.5596066  -1.4714078
H   -2.1208580   0.0188351  -0.6964042
H   -3.1660207   0.3496406  -1.7400258
O    2.3628250   4.2807747   0.4551045
H    2.4902594   4.2514390  -0.4929203
H    3.0651808   3.7352614   0.8086054
O    0.0573059   3.2422433   0.9691344
H   -0.5133846   3.2307318   0.1777018
H    0.1322621   2.3535557   1.3651161
H    0.9359320   3.6156627   0.7672440
49
   Energy =     -937.2835872946  kJ/mol
O   -3.1811107  -3.3044327   1.2790090
H   -2.8213623  -3.3414626   2.1650457
H   -3.3179649  -2.3716804   1.1144023
O    2.5616667  -1.5853656   3.2463416
H    1.9662403  -0.8435533   3.1413027
H    3.1252557  -1.3387315   3.9794108
O    0.5411019   1.6905895   0.4240231
H    0.6231788   1.5058014   1.3594204
H    0.6379659   2.6403612   0.3576726
O   -1.5899050  -0.4700119   3.1143757
H   -1.8058730  -1.2859948   3.5653535
H   -2.3459951  -0.2985802   2.5533141
O    2.1117014  -3.8539807  -0.8173750
H    2.7491594  -3.3607720  -0.3013868
H    2.6318821  -4.2782814  -1.4994543
O    0.0063602  -1.9687940   1.3122353
H    0.5771345  -1.4768154   0.7222989
H   -0.4986899  -1.2983714   1.7719193
O   -0.3483692  -2.4138925  -1.8016214
H   -0.5596685  -1.5407122  -1.4718337
H    0.5804449  -2.5278068  -1.6011740
O    3.7133750  -2.1122637   0.7508829
H    3.4235659  -1.9818132   1.6535703
H    4.6687053  -2.1272579   0.8053858
O    1.6671919  -0.6983671  -0.4905447
H    2.5570288  -0.9354373  -0.2300851
H    1.6224276   0.2482915  -0.3575600
O   -1.9622266  -3.1454445   3.8457377
H   -2.3614459  -3.5881799   4.5943768
H   -1.0913671  -3.5354805   3.7727530
O    0.8009640   0.7301354   3.0520457
H   -0.0765590   0.4040409   3.2507085
H    0.9804113   1.3705908   3.7401350
O    0.5641703  -3.8471082   3.0836895
H    0.5937604  -3.0986871   2.4880038
H    1.3261227  -3.7323201   3.6512312
O   -1.4411818   0.1945887  -0.9349475
H   -1.6626989   0.6235625  -1.7612422
H   -0.8119581   0.7840814  -0.5197041
O   -3.3636242  -0.4715757   0.9615114
H   -4.2191685  -0.0752277   0.7977934
H   -2.8222209  -0.1861571   0.2258009
O    0.4238039  -5.4941051   0.7804513
H    1.1554422  -5.0966548   0.3086569
H    0.4987553  -5.1524139   1.6712267
O   -1.4667734  -4.2270982  -0.3877778
H   -1.0678147  -3.5212118  -0.9306792
H   -0.7824374  -4.7612242   0.0578446
H   -2.1056159  -3.8628212   0.2536020
49
   Energy =     -937.1790262246  kJ/mol
O    2.3576424   1.0271754  -1.7236126
H    2.8135112   1.4966419  -1.0253032
H    2.7043022   0.1362451  -1.6797778
O    1.6363549   3.0634387   2.1654791
H    1.6906585   3.8763372   2.6675730
H    1.5048957   2.3824547   2.8248959
O   -1.7500013   0.5637162   2.7509825
H   -1.8993671  -0.2913788   2.3480512
H   -2.6055168   0.8194458   3.0952891
O   -2.0479078  -1.9266047   1.4215809
H   -2.8583667  -2.4301552   1.4953681
H   -1.3582346  -2.5456396   1.6603233
O    3.2182947  -1.0652868   3.7821990
H    2.8419776  -1.9354528   3.9127661
H    2.4952666  -0.4627291   3.9554206
O    1.0267425   0.7916232   3.4849520
H    0.1647857   0.8434904   3.8974948
H    0.8694500   0.3388496   2.6566367
O    0.3713666  -3.1651176   1.6299575
H    0.9319521  -3.5527497   2.3017733
H    0.7055876  -3.5181052   0.8056109
O    3.3624939  -1.6407842  -1.2501500
H    4.1261833  -1.9245170  -1.7522709
H    3.7094520  -1.4322740  -0.3829737
O    2.0875884  -3.8421453   3.8548130
H    2.8204940  -4.4538432   3.7875354
H    1.6408085  -4.0910374   4.6636961
O    3.6680029   2.1867528   0.5129886
H    3.0411613   2.6121817   1.0977373
H    4.3513565   2.8425299   0.3757461
O   -0.7905009   2.3717741   0.7723481
H   -0.0013608   2.7397754   1.1694427
H   -1.1283688   1.7634241   1.4293159
O   -1.1144994  -1.3667184  -1.2439373
H   -0.3785947  -1.9784374  -1.2537031
H   -1.5335430  -1.5090100  -0.3954052
O    1.0799715  -3.2186445  -1.0397884
H    1.9036854  -2.7489464  -1.1691344
H    1.0896399  -3.9074155  -1.7041319
O    3.7429985  -0.5174826   1.1440798
H    3.9841485   0.4082082   1.1158943
H    3.7592861  -0.7414534   2.0743610
O    0.9584423  -0.4692772   1.1165804
H    0.7545033  -1.3841979   1.3094022
H    1.9075573  -0.4555419   0.9947475
O   -0.1714630   1.0232759  -1.3077161
H   -0.4023946   1.5303848  -0.5066563
H    0.7920221   1.0239714  -1.4622527
H   -0.5230563   0.1140070  -1.2653162
49
   Energy =     -936.1110818004  kJ/mol
O    1.9542311   1.1997695  -1.8462870
H    2.6096253   1.8212548  -2.1626188
H    1.1397041   1.4755135  -2.2662421
O    2.0277111  -1.8826786   1.0589715
H    1.3172687  -2.4848415   1.2792503
H    2.7736617  -2.1940249   1.5712922
O   -1.2394852   1.3727191   1.5396645
H   -1.3510148   1.7632272   2.4062185
H   -0.2919694   1.3488323   1.4073978
O    1.8308046  -1.6109592  -1.6399736
H    2.0847259  -1.8037216  -0.7376334
H    2.1875394  -0.7390853  -1.8085779
O   -2.3030617   0.4455831  -4.5535389
H   -2.5651003   0.7482626  -5.4227755
H   -2.0274799  -0.4609457  -4.6881173
O   -2.5762177   2.1586994  -0.7384088
H   -3.0532377   2.9848999  -0.6629374
H   -2.1780629   2.0320094   0.1225637
O   -0.9857674  -4.1527610  -1.0845568
H   -0.4072655  -4.0966265  -1.8448434
H   -1.8027909  -3.7473149  -1.3742762
O   -0.7304638   1.3700283  -2.5822328
H   -1.1908736   1.2603567  -3.4140057
H   -1.3456003   1.8511979  -2.0291197
O    1.3341786   0.9411819   0.9665852
H    1.6144308   1.1273731   0.0706819
H    1.5819480   0.0281034   1.1106309
O    0.6804659  -3.4951308  -3.3524150
H    1.1311221  -4.1473431  -3.8884928
H    1.3846086  -2.9831612  -2.9550216
O   -0.2459559  -3.3508081   1.3275385
H   -0.4638180  -3.7710000   0.4957776
H   -0.4176833  -4.0220513   1.9876851
O   -1.6614372  -2.1561741  -4.5405143
H   -2.2415596  -2.5088067  -3.8660075
H   -0.7959138  -2.4960396  -4.3142135
O   -3.2080554  -2.8577681  -2.2683160
H   -3.4372645  -1.9626494  -2.0191635
H   -4.0469983  -3.3157015  -2.3165154
O   -3.7831659  -0.1736505  -2.1383810
H   -3.5084135   0.1695988  -2.9884059
H   -3.5781393   0.5266470  -1.5191890
O   -1.7987799  -1.1666115   0.6111335
H   -1.3683898  -1.8583189   1.1132853
H   -1.6688734  -0.3749897   1.1329674
O   -0.6773138  -1.0015303  -1.6381133
H   -1.0872601  -1.0513621  -0.7540056
H   -0.7586590  -0.1058230  -2.0166328
H    0.2536015  -1.2930944  -1.6141835
49
   Energy =     -936.0919561140  kJ/mol
O    0.1936313   3.4753891   0.8430714
H    0.6388802   3.6965825   0.0253439
H   -0.3301063   2.7033201   0.6298587
O    4.0574444   2.9149355  -0.8790707
H    3.8113977   2.0005455  -0.7404946
H    4.8523171   2.8716664  -1.4102547
O    4.9814650   0.7549754   1.5756506
H    4.1201568   0.9594397   1.2120660
H    5.5147384   0.5254932   0.8148559
O    3.8301275  -1.2263146   2.9870540
H    4.5018935  -0.6414709   2.6369975
H    4.2768704  -1.7210877   3.6736920
O    1.9895750  -0.4322121  -3.5701501
H    2.5551150  -0.9913765  -3.0378429
H    1.6290299  -1.0188842  -4.2347359
O    5.5349259   0.3228835  -1.1436276
H    4.9658630  -0.4021231  -1.4012787
H    6.3616801   0.1506591  -1.5938137
O    2.4290909  -1.8585027   0.6565164
H    2.9191019  -1.8840805   1.4781528
H    1.5106417  -1.8469333   0.9251581
O   -1.1142680   1.0450558   0.0453214
H   -0.6966517   1.0187151  -0.8153493
H   -2.0512842   1.0901833  -0.1439282
O    3.7232634  -1.8064842  -1.7625211
H    4.0946459  -2.6436248  -2.0402293
H    3.2553178  -2.0084878  -0.9525380
O    1.5768200   3.8853145  -1.6101873
H    2.5147453   3.7438865  -1.4831216
H    1.5195035   4.7329092  -2.0508110
O    4.2552963   3.5148679   1.8868194
H    4.2563496   3.4863813   0.9302429
H    4.8650344   2.8250741   2.1480765
O    1.6256300   0.5023981   3.4560388
H    2.4167577  -0.0360012   3.4463196
H    1.0119037   0.0373294   2.8877936
O   -0.0562973  -0.9571467   1.6753112
H   -0.7652209  -1.4488430   2.0894530
H   -0.5004119  -0.3328100   1.1018855
O    0.6841434   1.2851135  -1.9027472
H    0.8925003   2.1727219  -2.1935908
H    1.0132863   0.7201705  -2.6015716
O    2.5459515   0.8671139   0.1068253
H    1.8566244   1.0590529  -0.5286579
H    2.5061280  -0.0817573   0.2247612
O    1.8803232   2.9255256   2.6689049
H    1.2320668   3.1387535   1.9714215
H    1.8108272   1.9919065   2.9440617
H    2.7885360   3.1456925   2.3880817
49
   Energy =     -935.3155557680  kJ/mol
O    2.2544639   3.0632328   0.4040263
H    2.7988975   3.8453041   0.4923871
H    2.8401836   2.3375907   0.6190312
O    1.6393859   0.1719048   3.5067340
H    1.9767882   0.1673042   4.4022728
H    1.1358399  -0.6388186   3.4358799
O   -2.1126152   1.7054918   1.4472452
H   -1.3361285   2.0652694   1.8755904
H   -2.8335836   1.9180472   2.0395931
O    2.9518557   0.4659621   1.1466336
H    2.7167104   0.2661519   2.0525221
H    3.5529529  -0.2347709   0.8946283
O    0.7450843  -0.2003647  -3.3974914
H    0.7300621   0.7365678  -3.2031127
H    0.6964847  -0.2481830  -4.3520608
O   -1.9910478   2.5173416  -1.2061905
H   -2.5599108   3.2425719  -1.4636534
H   -2.1891378   2.3738011  -0.2809836
O    1.9002421  -3.2735488   1.1723672
H    1.5126861  -3.5394296   0.3387252
H    2.7216455  -2.8465897   0.9297694
O    0.5806296   2.1272074  -1.7679727
H   -0.3112933   2.4284491  -1.5959897
H    1.1381039   2.7477927  -1.2989871
O    0.2473471   2.4528601   2.4291422
H    0.8892853   2.7825260   1.8005826
H    0.6997270   1.7427196   2.8840095
O    4.0781452  -1.7322547   0.0907354
H    3.7614501  -1.7507264  -0.8121568
H    4.9903423  -2.0153902   0.0308855
O    0.2262644  -2.0300631   2.7616552
H    0.8390131  -2.5400889   2.2322555
H   -0.1518021  -2.6651198   3.3696190
O    2.8775591  -1.9417407  -2.2799577
H    2.3282354  -1.2479686  -2.6443408
H    2.2748037  -2.6688425  -2.1254905
O    0.9389753  -3.7778943  -1.4053420
H    0.7669203  -4.6585706  -1.7379945
H    0.1430009  -3.2859028  -1.6058921
O   -1.0584140  -2.0552531  -1.9532999
H   -0.6385879  -1.3472986  -2.4415599
H   -1.3874794  -1.6361931  -1.1583434
O   -1.1466178  -0.7602315   0.7314284
H   -0.8780783  -1.2519500   1.5072832
H   -1.6311461  -0.0112017   1.0778933
O    0.9660736   0.0438996  -0.3859000
H    1.7060661   0.1856736   0.2341781
H    0.1589152  -0.2386339   0.0840529
H    0.8008902   0.8380987  -0.9282541
49
   Energy =     -935.1515063954  kJ/mol
O    0.8973212   3.7259332   0.4643183
H    0.7538158   4.6671012   0.5615816
H    0.0318707   3.3370762   0.5893656
O   -1.1417838   1.8127572   0.3518540
H   -1.8361568   1.4288843   0.8869607
H   -1.4183190   1.6534683  -0.5503691
O    3.4641605   0.6753212  -2.0662620
H    3.9556556   0.6816689  -2.8873853
H    2.8591868   1.4128604  -2.1430344
O   -2.4859817   0.1973976   2.0478422
H   -1.8582302   0.0108191   2.7456731
H   -3.3330583   0.2370265   2.4913984
O    2.1659000   0.4444351   4.0850709
H    2.4850022   0.5925404   4.9750651
H    2.4179134   1.2332894   3.6054363
O    4.5024199   0.5000159   0.4797564
H    5.4569758   0.5179866   0.5457209
H    4.3258167   0.5507093  -0.4594415
O   -0.8655138  -1.3597327  -2.1587051
H   -1.1620163  -2.0206921  -2.7840612
H   -1.2570140  -1.6241393  -1.3264383
O    2.6395228   1.9250037   1.7938640
H    3.4400755   1.6968433   1.3217311
H    2.3527484   2.7471038   1.3966699
O    1.4986594   2.4901031  -2.0785324
H    0.6437649   2.1066396  -2.2733715
H    1.3481248   3.0305861  -1.3032462
O   -1.6202905  -1.9197528   0.3002424
H   -0.8912633  -2.2388206   0.8318121
H   -2.0643129  -1.2827215   0.8596051
O   -1.1429513   1.3272385  -2.3165225
H   -1.7394980   1.6487702  -2.9922448
H   -1.1445371   0.3767071  -2.4276030
O   -0.5549008  -0.5969000   3.7104457
H   -0.2144148  -1.3792308   3.2769954
H    0.2244518  -0.0902025   3.9378626
O    0.4804615  -2.6447205   2.0576760
H    1.3753732  -2.3385326   1.9119596
H    0.5798599  -3.5586879   2.3234481
O    3.0108038  -1.5611419   2.1711796
H    2.9322772  -0.9501989   2.9035958
H    3.5634032  -1.1052494   1.5366348
O    1.6514798  -1.1152521  -1.0056097
H    0.9111561  -1.2951652  -1.5847499
H    2.2768259  -0.6432349  -1.5551489
O    0.8419478   0.3093517   0.9091190
H    0.0628944   0.8456758   0.6690819
H    1.1605972  -0.2130059   0.1489935
H    1.5532759   0.8641155   1.2811875
49
   Energy =     -935.0873478999  kJ/mol
O   -3.1704160  -3.3902783   2.6459622
H   -2.4898643  -3.5862712   3.2896138
H   -3.0865895  -2.4503363   2.4867975
O    3.1843830  -3.4374970   2.0126803
H    2.9875284  -2.5547135   2.3253988
H    4.0637200  -3.6188617   2.3439272
O    1.1327250   0.0061890   0.0338441
H    1.6113935  -0.1499298   0.8476958
H    1.7679093  -0.1794266  -0.6574873
O   -0.2026032  -1.2502538   3.3610963
H   -0.4432532  -1.9944283   3.9125880
H   -1.0279230  -0.7926276   3.2021097
O    0.2623494  -4.8115544  -1.5776153
H    1.0637219  -4.3487986  -1.3336676
H    0.4824256  -5.2579726  -2.3950066
O   -0.0407908  -2.7658184   0.9792625
H    0.6988834  -2.5302161   0.4195975
H   -0.0566082  -2.0875228   1.6541818
O   -2.0479343  -3.0749397  -1.3909863
H   -1.8068411  -2.2466314  -0.9767030
H   -1.2122142  -3.5034443  -1.5748529
O    3.1074564  -0.7791082  -2.0257876
H    3.9653520  -0.3553951  -2.0075192
H    2.8302454  -0.7203500  -2.9398734
O    2.2339205  -3.1257496  -0.6043144
H    2.7258382  -2.4724203  -1.1013346
H    2.7891056  -3.3211642   0.1502940
O   -0.9572162  -3.7345894   4.3791506
H   -1.0494193  -4.1215376   5.2495648
H   -0.3404083  -4.3086742   3.9254703
O    2.3121123  -0.8016012   2.5422174
H    1.4909655  -0.8368992   3.0324452
H    2.8498325  -0.1703649   3.0199715
O    0.6415105  -4.8608377   2.5111181
H    0.4659213  -4.1231813   1.9272664
H    1.5912448  -4.8530841   2.6285738
O   -1.5732140  -0.4356779  -0.3227334
H   -1.8434827   0.2497174  -0.9335029
H   -0.6362416  -0.2880326  -0.1957109
O   -2.6635160  -0.6217340   2.2131426
H   -3.3623178   0.0113269   2.3767306
H   -2.4032316  -0.4627339   1.3060471
O   -0.8509778  -6.3136100   0.6136237
H   -0.3119802  -6.0853106   1.3707316
H   -0.3518433  -5.9990184  -0.1398669
O   -2.8010144  -4.6585447   0.4622783
H   -2.5943895  -4.0447970  -0.2676570
H   -2.1155132  -5.3472954   0.5511383
H   -2.9328851  -4.1791932   1.3019318
49
   Energy =     -934.7735317483  kJ/mol
O    1.1065998   3.4260172   0.3717044
H    1.2152094   3.1090703  -0.5247329
H    1.9905313   3.6639407   0.6508256
O    4.7450742   1.7133201   2.9291282
H    4.6262574   2.3841585   2.2570347
H    5.3055307   2.1274493   3.5850525
O    2.9071824  -1.8692810   3.2724017
H    3.0465586  -2.4168275   4.0448124
H    2.2298512  -2.3257923   2.7737323
O    0.9870822  -2.8741727   1.5570579
H    0.3338793  -3.5206488   1.8239770
H    1.4787435  -3.3044739   0.8578003
O    3.3435257  -2.1037698  -2.4077248
H    4.1152776  -1.6580670  -2.0590140
H    3.6277161  -2.4490887  -3.2537992
O    4.8479841  -0.7539312   1.5542584
H    4.3751223  -1.3568787   2.1275885
H    5.0205143   0.0119648   2.1015133
O    2.6805928  -3.8793694  -0.3074504
H    2.8543976  -3.3685367  -1.0978257
H    2.6850165  -4.7892458  -0.6040251
O    1.8642466   2.4307110  -2.2616783
H    2.8198103   2.3847013  -2.2365338
H    1.6718091   3.0313872  -2.9814055
O    5.3691470  -0.6463789  -1.1418270
H    6.2788650  -0.8900505  -1.3117936
H    5.2635085  -0.7573522  -0.1971701
O    3.9290761   3.1069928   0.7441638
H    4.5286533   3.4686067   0.0917883
H    3.6350180   2.2782786   0.3665213
O    2.1345445   0.8515634   3.6464321
H    2.3094362  -0.0885105   3.6073773
H    2.9798926   1.2607301   3.4625289
O   -0.3264454  -0.5698436   0.5161910
H    0.0698885  -1.3602918   0.8821996
H    0.0444351  -0.5006288  -0.3633022
O    1.2987105  -0.2569281  -1.7634631
H    1.8440533  -0.8663681  -2.2604895
H    1.3483489   0.5637257  -2.2532739
O    4.6339425   2.0600884  -1.8938795
H    4.8308027   1.1663596  -1.6139759
H    5.2895806   2.2514873  -2.5642200
O    2.8332197   0.7083409   0.3322447
H    3.3815577   0.0156477   0.7001479
H    2.3404905   0.2786081  -0.3666108
O    0.3691875   1.4778253   1.8925091
H    1.0619538   1.2455797   2.5392875
H    0.6534432   2.2128861   1.3171223
H    0.0993163   0.7007222   1.3676606
49
   Energy =     -934.3171268895  kJ/mol
O    1.9150911   0.2204336   2.6920141
H    2.6535249   0.4355360   3.2614856
H    1.1431134   0.4971478   3.1852999
O   -0.7467379   0.9859581   3.1449299
H   -0.9433463   1.8671291   2.8275437
H   -1.4522376   0.7899018   3.7611144
O    0.4224175   0.5365049  -2.1615151
H    0.8646052   0.9737689  -1.4341078
H    0.7952288   0.9388923  -2.9457009
O   -2.8875042  -0.1171562   4.3695175
H   -3.2555629  -0.0708962   5.2516989
H   -2.7775089  -1.0533329   4.2042135
O   -0.5705855  -3.9809042   1.9596988
H   -0.4359142  -4.9050638   2.1686100
H   -1.0330921  -3.9892220   1.1219221
O    0.2700350  -2.2490281  -1.5817313
H    0.9196470  -2.2399981  -0.8790408
H    0.3116992  -1.3702219  -1.9583147
O   -3.2511065   2.4108543   0.3151976
H   -3.9419950   2.9644650  -0.0481750
H   -3.7047434   1.8317341   0.9273124
O    1.1337622  -2.0091781   1.1231993
H    0.8955901  -2.7999395   1.6067503
H    1.6840617  -1.5137878   1.7295079
O    1.0489866   1.5748271   0.2633216
H    0.4688113   2.2339489   0.6438559
H    1.5402730   1.2288682   1.0081715
O   -4.2090484   0.5234584   1.9061132
H   -3.9035444   0.3914612   2.8033843
H   -4.1489335  -0.3421349   1.5023984
O   -0.9751022   3.1897769   1.5786245
H   -1.8088002   3.1151137   1.1147018
H   -0.8983916   4.1209143   1.7858684
O   -2.7140346  -2.6284817   3.4656025
H   -3.2425335  -2.5917115   2.6686156
H   -1.9080276  -3.0701271   3.1988568
O   -3.9614079  -2.1717157   0.9569951
H   -3.2969378  -2.4469497   0.3256655
H   -4.7721483  -2.5701802   0.6411196
O   -1.8557253  -3.4345503  -0.4484345
H   -1.1984591  -2.9429804  -0.9405843
H   -2.1334815  -4.1285461  -1.0459901
O   -1.9972796   0.2409698  -0.9139131
H   -1.2887450   0.4830032  -1.5099415
H   -2.4426305   1.0662276  -0.7229594
O   -1.0738783  -0.6887712   1.2369342
H   -1.3602970  -0.2820420   0.3974574
H   -0.2405813  -1.1839727   1.1247868
H   -0.9977019  -0.0225432   1.9458228
49
   Energy =     -934.2088313405  kJ/mol
O   -2.3790153  -1.6185481   1.6115816
H   -1.5514359  -1.1834911   1.8157602
H   -2.1280888  -2.5093923   1.3680989
O   -0.4505321  -3.4147697  -3.3352479
H   -0.7603690  -2.8466157  -4.0402681
H    0.4811678  -3.2113867  -3.2551110
O    1.8364119   0.3434069  -2.0318946
H    2.1154760   0.7669259  -2.8434401
H    2.0256241  -0.5847392  -2.1682577
O    0.9848050  -2.6500641   0.2903258
H    0.3391156  -3.3078309   0.5477736
H    1.0144241  -2.0412756   1.0281270
O   -2.0611737  -1.4752208  -4.5378838
H   -2.4616863  -1.3390034  -5.3963043
H   -1.6829670  -0.6256306  -4.3120356
O   -0.8227214  -1.3137724  -1.4246197
H   -0.9004297  -2.0555976  -2.0242096
H   -0.1843259  -1.5991782  -0.7712851
O   -2.2245223   1.6385286  -1.0843387
H   -1.4117166   1.6442578  -0.5791999
H   -1.9450279   1.4865501  -1.9869109
O    1.5464999   1.9242840  -4.4458065
H    1.6230801   2.8752212  -4.3702731
H    1.8076810   1.7333223  -5.3464558
O   -0.8537422   0.6214233  -3.3309493
H   -0.4364718   0.0791811  -2.6618380
H   -0.1323135   1.1068698  -3.7306161
O   -1.3459844  -4.1414227   0.7862346
H   -1.4722698  -4.9051663   1.3489059
H   -1.7234433  -4.3980506  -0.0549063
O    2.0796514  -2.5008647  -2.2293156
H    1.8703968  -2.6843311  -1.3136716
H    2.9373377  -2.9032276  -2.3647019
O   -2.3513330  -4.5406507  -1.7688391
H   -1.6300158  -4.3905234  -2.3795883
H   -2.7317573  -5.3735987  -2.0469148
O    0.4209349   1.4258863   0.0742812
H    0.9397984   1.0580605  -0.6407965
H    0.8554547   2.2519054   0.2857907
O    0.2365243  -0.5501579   2.0007638
H    0.3530804   0.2268164   1.4543419
H    0.4977072  -0.2684464   2.8772758
O   -3.8102803  -2.1199219  -2.3709499
H   -3.3109074  -1.8525238  -3.1422969
H   -3.4529728  -2.9768880  -2.1390194
O   -3.4963831  -0.4851217  -0.3999703
H   -3.5889630  -1.1004806  -1.1516006
H   -3.0659125  -0.9177259   0.3614326
H   -3.0212376   0.3258456  -0.6621808
49
   Energy =     -934.1117516439  kJ/mol
O   -0.2761881  -1.8508579   2.3833805
H    0.1064709  -2.7279615   2.3727711
H   -0.5694712  -1.7061375   1.4839960
O   -1.6047574  -0.6699496   0.2654659
H   -1.4857864  -0.4241555  -0.6517486
H   -2.5451943  -0.8244401   0.3524278
O   -1.1443914   0.9387092   5.4178050
H   -1.7629809   0.3281377   5.0173043
H   -1.0669105   0.6417094   6.3242481
O   -1.0472455   0.7360563  -1.9527388
H   -0.8360890   0.5220231  -2.8612837
H   -0.3063490   1.2616591  -1.6516320
O    1.8576204   2.6408070   1.8792994
H    1.8023403   1.9045373   2.4881528
H    2.7688727   2.9282743   1.9325260
O   -1.9345245   3.4914126   4.6574299
H   -2.1224291   4.1300478   5.3449531
H   -1.6664853   2.7030077   5.1290482
O   -4.9313736   1.7605140   0.7286350
H   -5.8052430   2.0619655   0.4809853
H   -4.3656621   2.0513159   0.0136133
O    0.6165776   0.6417760   3.3433343
H    0.2138050   0.7343989   4.2064951
H    0.5692503  -0.2954767   3.1558009
O   -2.5095587  -0.8471476   3.9686131
H   -1.8974443  -1.3783976   3.4597510
H   -3.1491574  -0.5377653   3.3274834
O   -3.1105352   2.5283272  -1.0215664
H   -2.5252351   1.9251164  -1.4791816
H   -2.5339656   3.2155921  -0.6882711
O   -4.0695792  -0.7596931   1.3659992
H   -4.7184647  -1.4626257   1.3398355
H   -4.5586129   0.0273116   1.1265814
O    0.6864876   2.4401047  -0.8388315
H    1.1963128   2.3197674  -0.0379267
H    0.1344163   3.2010299  -0.6597751
O   -1.2067158   4.3800407  -0.0926546
H   -1.0178056   4.4572555   0.8423332
H   -1.2082167   5.2820352  -0.4124278
O   -0.3119309   4.4611940   2.4589724
H    0.4812798   3.9271956   2.4200658
H   -0.7638108   4.1624841   3.2479136
O   -3.3519904   1.9354031   2.9144689
H   -3.2168206   2.7210563   3.4439304
H   -4.0354477   2.1807852   2.2911511
O   -1.2094075   1.3983702   1.6874620
H   -2.0318671   1.6402422   2.1535561
H   -0.4933399   1.1902131   2.3168295
H   -1.3584580   0.6626268   1.0640431
49
   Energy =     -933.6439936809  kJ/mol
O    0.6749821   2.8826255  -0.8736359
H    0.4697107   2.6731844   0.0373248
H    1.2908419   3.6130917  -0.8189819
O   -1.6574759   2.4174830  -2.3585316
H   -1.3661841   1.8887862  -3.1011486
H   -0.8579435   2.8245407  -2.0255101
O    0.8179249  -1.0395283   1.0376475
H    1.6372055  -1.4676786   1.2852718
H    0.8726149  -0.9486489   0.0865423
O   -4.2608906   2.7213910  -1.3845421
H   -4.8577154   3.4532968  -1.5393495
H   -3.4600868   2.9622397  -1.8498983
O   -2.3274432   1.0091119   3.0423512
H   -3.0885698   1.2511850   2.5151527
H   -2.5487812   1.2946238   3.9285474
O   -1.6582639  -1.7091549   2.4119402
H   -0.8178362  -1.5749734   1.9743010
H   -1.9066633  -0.8399843   2.7260920
O   -2.9683455  -1.1952875  -3.6996144
H   -3.7139369  -0.7100762  -3.3467479
H   -3.3465592  -1.7593327  -4.3738982
O   -0.2878195   1.4098647   1.3118937
H    0.2722019   0.6474619   1.4567012
H   -0.8208265   1.4700585   2.1044412
O    0.9151656   0.0292826  -1.5015694
H    0.4481096  -0.1180506  -2.3237633
H    1.0874584   0.9705607  -1.4888371
O   -4.8793581   0.1056675  -2.3991946
H   -5.0732795  -0.3248133  -1.5667692
H   -4.7604553   1.0273525  -2.1706995
O   -0.7589245   0.3850517  -3.9438430
H   -0.3549499   0.4201277  -4.8106909
H   -1.5132763  -0.1934724  -4.0539095
O   -4.3778927   1.5283076   1.3724693
H   -4.2371757   2.0514679   0.5835756
H   -4.7219841   0.6955869   1.0499346
O   -5.2824874  -0.9136391   0.2168765
H   -4.7079727  -1.6457361   0.4400761
H   -6.1568365  -1.2088979   0.4702280
O   -3.3375138  -2.7940614   0.6843445
H   -2.7897079  -2.4960702   1.4102655
H   -3.4935335  -3.7205980   0.8661109
O   -1.7203371  -1.7126661  -1.2882048
H   -2.1500217  -1.7683084  -2.1415080
H   -2.2654943  -2.2457154  -0.7098335
O   -1.9616951   0.6742940  -0.4883231
H   -1.8190041  -0.2373223  -0.8057829
H   -1.3330867   0.9049864   0.2214783
H   -1.9188958   1.3160266  -1.2221713
49
   Energy =     -933.5329663371  kJ/mol
O    0.5128136   2.0860146   0.0284961
H    1.3450930   2.4740042  -0.2409968
H    0.7438438   1.4977665   0.7471341
O   -1.7540114   3.9810982  -0.1125972
H   -1.0215216   3.4314306   0.1652075
H   -2.2621267   4.1250810   0.6854874
O   -2.0103574  -1.7538026  -0.8190034
H   -2.1326454  -2.3930445  -1.5206205
H   -1.5979462  -1.0037399  -1.2469920
O   -3.4712699   4.3634953   2.1772913
H   -4.2759108   3.9091339   1.9283735
H   -3.7344785   5.2776083   2.2820289
O   -0.7436260   0.6409615   4.6977823
H   -1.3348479   1.3934191   4.6870355
H   -0.3058457   0.6919066   5.5472552
O   -0.9385631  -2.2636489   1.6262319
H   -1.2356151  -2.2589838   0.7165124
H   -0.5329454  -3.1227022   1.7417875
O   -5.2269609   1.5142379  -0.9239040
H   -5.9565893   1.4036337  -1.5332153
H   -4.5527584   1.9609936  -1.4354817
O    0.1223795   0.2088870   2.0575962
H    0.1339214   0.3051545   3.0096732
H   -0.0236297  -0.7257441   1.9126914
O   -1.0405969   0.5067828  -1.8040367
H   -1.7252181   1.1487908  -1.9910417
H   -0.4019090   0.9843077  -1.2749819
O   -5.4718932   2.6555833   1.6643458
H   -5.4606882   1.8706766   2.2117461
H   -5.5230568   2.3226788   0.7685734
O   -2.9799485   2.5863924  -2.0209331
H   -2.5982457   3.1634987  -1.3597958
H   -2.9681778   3.1032946  -2.8262436
O   -2.8505585   2.3085229   3.8713605
H   -3.7012125   1.9044447   4.0415365
H   -3.0582239   3.2086165   3.6212451
O   -4.9788626   0.6433286   3.6699374
H   -4.4321876  -0.1244493   3.5040619
H   -5.6628300   0.3278563   4.2602909
O   -2.8210556  -1.0798968   3.5702268
H   -2.3909764  -1.6372225   2.9219436
H   -2.1079924  -0.7602911   4.1227161
O   -3.8667132  -0.2977987   0.6387752
H   -3.3901082  -0.9221046   0.0920201
H   -4.4041751   0.1994036   0.0225156
O   -2.1668563   1.2962741   1.6183444
H   -2.4701378   1.6940498   2.4561871
H   -1.2912713   0.8779463   1.7210006
H   -2.8227591   0.6644175   1.2680095
49
   Energy =     -933.4859299296  kJ/mol
O    1.9333105   1.6655958  -2.0129332
H    2.4054843   2.2577169  -2.5979936
H    2.5024490   1.5793632  -1.2484095
O    0.9333490   2.7164909   1.9484756
H    0.5328908   2.1980531   2.6461193
H    1.0726018   3.5785968   2.3399259
O   -2.5312455   0.7701771  -0.5496244
H   -1.9004431   1.4787996  -0.6752973
H   -3.3860177   1.1960932  -0.6113585
O    2.6759977   1.0981296   0.6461782
H    3.3640374   0.6707157   1.1558546
H    2.2843688   1.7271472   1.2518307
O    1.9056415  -3.4034039  -1.8259840
H    2.2660999  -4.0052733  -2.4768865
H    1.7028686  -2.6091833  -2.3198950
O   -1.7116729  -1.4706713  -2.0756570
H   -1.6100000  -2.1577025  -1.4172484
H   -2.1563406  -0.7599570  -1.6141301
O    1.7065195  -1.1117514   3.5161127
H    2.5827285  -0.9824688   3.1536281
H    1.3764705  -1.8931800   3.0730683
O    0.8345944  -0.9559361  -2.3271954
H    1.0908464  -0.0804001  -2.6163715
H   -0.1097092  -0.9917560  -2.4783866
O   -0.4582212   2.4922950  -0.5978233
H    0.2947025   2.3290028  -1.1655318
H   -0.0774571   2.6537312   0.2651995
O    4.1088506  -0.7812746   1.9792625
H    4.0087287  -1.5695422   1.4459136
H    5.0011679  -0.8345372   2.3209994
O   -0.1138826   0.8100012   3.5717085
H    0.5747700   0.1571715   3.6958950
H   -0.4979184   0.9220037   4.4410894
O    3.4066668  -3.0188936   0.6731189
H    3.1316459  -3.0645494  -0.2423757
H    2.6414654  -3.3105494   1.1683512
O    0.9532259  -3.4659975   2.0530297
H    0.3047211  -3.4656344   1.3492594
H    0.7484967  -4.2465133   2.5675511
O   -0.5023230  -3.6345154  -0.4112156
H    0.2672651  -3.7599169  -0.9660668
H   -1.0091172  -4.4391977  -0.5184410
O   -1.1798502  -0.5828767   1.4016607
H   -1.8002449  -0.0686482   0.8853946
H   -1.0451250  -0.0682155   2.1971632
O    1.0266220  -0.8009604   0.2068929
H    0.1640089  -0.6754210   0.6454407
H    0.9230098  -0.8949848  -0.7588242
H    1.6453023  -0.0796364   0.4285051
49
   Energy =     -933.3638776484  kJ/mol
O    0.5825718   0.7498266   4.3414832
H    1.3408734   0.1936222   4.5188717
H    0.9237959   1.4508946   3.7865769
O    4.6768073  -0.0447451  -1.1177248
H    4.2692625  -0.7933731  -0.6826217
H    5.3687554  -0.4278534  -1.6565077
O    2.5585052   2.8762155   0.3449777
H    3.4917774   2.7897982   0.5383331
H    2.5015411   2.7895030  -0.6063830
O    3.7959197   0.9985894   3.2517755
H    3.1620202   0.8027606   2.5620844
H    4.5752530   1.2973890   2.7835771
O    0.6069615  -2.4147785  -0.8837972
H    0.3496198  -1.5638207  -1.2380531
H    0.2622116  -3.0500109  -1.5110760
O    3.1099935  -1.8265643   0.1617851
H    2.3821353  -2.2515847  -0.2914602
H    3.1838368  -2.2976266   0.9915433
O    1.8744410   0.3776833   1.3832752
H    2.2562953  -0.3277630   0.8613709
H    2.0174857   1.1668651   0.8611818
O    2.5803552   1.4708172  -2.1776975
H    3.3338419   0.9246144  -1.9546018
H    2.7533191   1.7645684  -3.0719262
O    0.1303098   0.2328845  -1.6017594
H    0.9502482   0.6456023  -1.8723445
H   -0.4963174   0.4744346  -2.2835535
O    2.8840716  -0.9995448   4.6707418
H    3.1721491  -1.1808969   5.5651545
H    3.4968103  -0.3376688   4.3508627
O    5.1777819   1.9502794   0.8349158
H    5.2201361   1.2521131   0.1817533
H    6.0056795   2.4203657   0.7376763
O    2.6335110  -2.9118083   2.7060221
H    2.7850809  -2.3014563   3.4273738
H    2.9035380  -3.7626839   3.0509098
O   -1.1768475   1.2908345   0.7688408
H   -0.6297424   0.9647062   0.0545806
H   -0.6565874   1.9858614   1.1714801
O    0.5455213   2.9519413   2.3057491
H    0.2521825   3.7871844   2.6693046
H    1.2817953   3.1821275   1.7393870
O   -0.0645620  -2.6331009   1.8864935
H    0.0580374  -2.6031893   0.9378492
H    0.8141295  -2.7762198   2.2375909
O   -0.9924699  -0.3863117   2.6954900
H   -1.1357215   0.2259307   1.9492837
H   -0.6330089  -1.2402955   2.3894099
H   -0.4218441   0.0142702   3.3782096
49
   Energy =     -933.3028021788  kJ/mol
O   -0.7461937   2.1397299  -1.4550055
H   -1.5576884   2.1061335  -0.9488446
H   -0.4786062   3.0578427  -1.4187112
O   -1.6570776  -0.2717995   1.9484363
H   -1.5605894  -0.0211344   2.8669722
H   -1.8930481  -1.1988362   1.9762237
O   -5.0490101   0.1938607  -1.2560727
H   -4.9809195   0.2083907  -2.2105379
H   -5.9676347   0.3945146  -1.0779770
O    0.1884388  -0.1161762  -0.0571989
H   -0.2978777  -0.1010334   0.7668874
H    0.1349191   0.7817334  -0.3839179
O   -0.3837151  -0.9585007  -5.2831688
H    0.2217299  -1.5007963  -4.7779924
H    0.0268113  -0.8786040  -6.1439451
O   -4.3186394   0.0078634  -3.9134733
H   -3.4828334   0.4715734  -3.9609354
H   -4.8300936   0.3600121  -4.6416609
O   -0.5345260  -3.8788221  -0.1616477
H    0.3058706  -3.4491374  -0.3196226
H   -0.8784567  -4.0619037  -1.0357438
O   -1.6685690   0.5958595  -3.5764381
H   -1.2387582   1.3364349  -3.1490483
H   -1.0696301   0.3436043  -4.2789271
O   -2.8766688   1.5220173   0.0353805
H   -2.6699550   0.9030775   0.7354050
H   -3.6660057   1.1672632  -0.3732122
O    1.7389236  -2.2584638  -0.8970696
H    2.6403478  -2.4488428  -0.6381458
H    1.5398699  -1.4223688  -0.4761491
O   -2.3290480  -2.8678259   1.5059417
H   -2.6078268  -3.5170398   2.1514299
H   -1.6379566  -3.3050849   1.0089020
O    0.9808023  -2.6202812  -3.6982407
H    0.3312685  -3.2849736  -3.4698963
H    1.3694070  -2.3670072  -2.8611684
O   -1.2181724  -4.2227113  -2.8965226
H   -1.8923930  -3.6794052  -3.3040718
H   -1.3847681  -5.1034903  -3.2316725
O   -2.7064610  -2.4841730  -4.4293641
H   -2.0622353  -1.9857403  -4.9317477
H   -3.4220464  -1.8670940  -4.2776988
O   -3.5328663  -2.0861072  -0.8551517
H   -4.2075056  -1.4090965  -0.8064723
H   -3.4024710  -2.3605870   0.0523224
O   -1.3570065  -1.2326003  -1.7948118
H   -0.7689117  -0.8689631  -1.1062640
H   -2.2057120  -1.5293910  -1.4156023
H   -1.4963243  -0.5912680  -2.5169400
49
   Energy =     -933.0891892699  kJ/mol
O   -3.7531312   1.1000733  -3.2294614
H   -4.2457161   1.1734862  -4.0466652
H   -3.3309080   1.9526896  -3.1263873
O   -2.4783737   3.1086755  -1.9746334
H   -2.9859819   3.8563398  -1.6596997
H   -1.6147025   3.4708488  -2.1714933
O   -5.2550366   0.7526441   1.9010542
H   -5.3762727   0.9576604   0.9741662
H   -6.1415576   0.7363928   2.2611483
O    0.1311797   3.6477471  -2.1764580
H    0.4342476   2.7400793  -2.1646155
H    0.6929777   4.0799189  -2.8194680
O   -1.6102928  -0.6437427  -2.7716398
H   -2.3151203  -0.1292724  -3.1645643
H   -1.3188223  -1.2262403  -3.4727766
O   -3.3887528  -1.3423167   2.1176884
H   -4.1458296  -0.7600375   2.1779950
H   -3.6329324  -2.1079632   2.6373163
O   -2.5737072   4.9040214   1.5229192
H   -2.4591422   5.6714387   2.0830949
H   -1.6920704   4.7008943   1.2109781
O   -3.2242204  -0.8064379  -0.5604731
H   -2.6320025  -1.2035834  -1.1987557
H   -3.1422190  -1.3570526   0.2179551
O   -5.2409706   1.7445869  -0.6310030
H   -5.0522372   2.6781666  -0.7240611
H   -4.9053957   1.3505514  -1.4359730
O   -0.2187456   4.0579953   0.6196214
H    0.0040360   4.0997160  -0.3101523
H    0.1080163   3.2055253   0.9066280
O   -4.2739502   4.5810990  -0.6125071
H   -4.7984216   5.3426324  -0.8591807
H   -3.7924453   4.8630371   0.1649987
O    0.5644892   1.0720614  -1.7567334
H    0.5620433   0.9754977  -0.8046195
H   -0.1101477   0.4653993  -2.0611633
O    0.6858223   1.3891552   1.0578637
H    1.5512948   1.2648306   1.4469036
H    0.0910096   0.9165822   1.6398637
O   -1.0880351   0.3227822   2.8329321
H   -1.6522931   1.0724557   3.0212241
H   -1.6948246  -0.3937322   2.6478245
O   -3.0395510   2.3118863   2.2382010
H   -3.9528535   2.0382447   2.3209659
H   -3.0763690   3.2679788   2.2186320
O   -2.1937765   1.4352851  -0.0204966
H   -2.3101674   2.0798932  -0.7437664
H   -2.5234253   1.7897589   0.8267728
H   -2.6146510   0.5815387  -0.2353628
49
   Energy =     -933.0787624074  kJ/mol
O    0.2367596   1.7934233   1.5641117
H   -0.4867918   2.2471473   1.1323026
H    1.0163036   2.0753993   1.0859361
O   -1.7131827  -3.5824750   2.4320236
H   -2.0811334  -4.3020930   2.9444819
H   -1.7505966  -3.8892494   1.5262969
O   -3.5263971   0.3657141   0.5577422
H   -4.4829576   0.3940574   0.5640527
H   -3.2903405   0.0378543   1.4252884
O    0.7459764  -2.2820503   2.6566982
H    0.0668089  -2.9559001   2.6792665
H    1.5145476  -2.7278361   2.3011357
O    2.2441556   1.8577767  -0.3773829
H    1.6577105   2.0542237  -1.1076856
H    3.0024216   2.4240591  -0.5195384
O   -1.9402555   2.5874064  -0.0559666
H   -2.5817521   1.8991268   0.1189752
H   -2.4266635   3.4035445   0.0588250
O    0.9794276  -4.0832991  -0.8853426
H    1.2161651  -3.4715133  -1.5821387
H    1.6178446  -3.9162698  -0.1922508
O    0.0064090   2.2271217  -2.0797203
H   -0.7358003   2.4056946  -1.5025823
H   -0.0768251   2.8701604  -2.7835844
O   -2.2841064  -0.8162145   2.6301221
H   -1.9902601  -0.5208922   3.4916849
H   -2.2122198  -1.7698385   2.6659668
O    2.8092706  -3.1126085   1.0533966
H    3.0592415  -2.3122389   0.5921220
H    3.6407899  -3.5291508   1.2790499
O   -1.5525799  -3.9609722  -0.2616451
H   -0.6288988  -4.0705088  -0.4867368
H   -2.0026337  -4.6467185  -0.7546511
O    3.2678795  -0.9799631  -0.5301976
H    2.8506313  -1.2593174  -1.3448854
H    2.9238384  -0.1007767  -0.3736145
O    1.8069076  -2.0771077  -2.6717666
H    1.0832486  -1.4974530  -2.9087671
H    2.2030187  -2.3207081  -3.5081912
O   -0.3195747  -0.4780891  -3.0557118
H   -0.1681146   0.4385575  -2.8262120
H   -0.9491171  -0.7875510  -2.4047426
O   -1.7147450  -1.2886228  -0.7231136
H   -2.5306325  -0.8915741  -0.4189243
H   -1.8588865  -2.2305994  -0.6350534
O    0.2542347  -0.6317295   0.8250150
H    0.3918815  -1.2599838   1.5588648
H   -0.5237352  -0.8770527   0.2895105
H    0.1849761   0.2851902   1.1515837
49
   Energy =     -932.7410238228  kJ/mol
O   -1.9103307  -1.2786807   1.0250302
H   -2.0914837  -2.2136275   0.9306408
H   -1.1986180  -1.1087141   0.4082421
O   -0.2703915   0.3948059  -0.4966916
H   -0.7164445   0.8510705  -1.2099311
H    0.6518369   0.6274171  -0.6027010
O   -4.4842817   2.4648147   1.8533874
H   -4.3839454   1.7742338   1.1984967
H   -5.3948801   2.7464084   1.7675578
O    2.2576543   1.4983047   0.1229067
H    2.3331045   1.4217300   1.0738509
H    3.1426035   1.3335975  -0.2020360
O    0.5659020   0.7187667   5.0084064
H   -0.1219803   0.1414431   4.6777001
H    0.9219811   0.2574075   5.7674891
O   -3.2200899   1.7830828   4.2059015
H   -3.8033287   1.7456379   4.9637153
H   -3.7965464   1.9852158   3.4692255
O   -1.3866447   4.3073513  -1.1506524
H   -1.5016006   5.1237323  -1.6366137
H   -0.4707417   4.3200321  -0.8735023
O   -1.5592790  -0.5089510   3.9043241
H   -2.2157855   0.1862861   3.9429993
H   -1.5741942  -0.8026507   2.9936270
O   -3.8327941   0.6387831   0.0215998
H   -3.3293396   1.0106100  -0.7023681
H   -3.2882882  -0.0763631   0.3501277
O    0.9672452   4.1064947   0.0717105
H    1.5173279   3.3245495   0.0290254
H    0.9370704   4.3281259   1.0022052
O   -2.0391670   1.7886055  -1.9842194
H   -2.2459935   1.7074506  -2.9150727
H   -1.8657078   2.7211701  -1.8573871
O    1.5734414   1.8499915   2.7716472
H    1.6255581   2.7745434   3.0131816
H    1.4882946   1.3885380   3.6057107
O    0.9914727   4.4744717   2.9322894
H    0.2224274   4.2997008   3.4743924
H    1.3780269   5.2635446   3.3114873
O   -0.7713457   3.2640121   4.5982916
H   -0.3524795   2.4929875   4.9802909
H   -1.6717449   2.9882086   4.4278075
O   -2.0742538   3.7421449   1.4989371
H   -2.9927815   3.4913927   1.5952770
H   -2.0126784   4.0907051   0.6097995
O   -0.7545736   1.6034560   1.7156501
H   -1.2197431   2.4538279   1.6030866
H   -0.6324660   1.1502025   0.8601756
H    0.0963462   1.7233148   2.1779864
49
   Energy =     -932.6401121464  kJ/mol
O    1.6884373   3.7628685  -1.8535365
H    2.2465761   4.5358127  -1.7705326
H    2.1427215   3.0841881  -1.3546676
O   -0.1515914   1.5173168   1.2332282
H   -0.1773806   1.7455571   2.1622559
H   -0.5874057   0.6667957   1.1829213
O   -2.7655216   2.5781375  -2.4232250
H   -2.1758036   3.0645307  -1.8474598
H   -3.6246783   2.9729994  -2.2756272
O    2.0035853   1.3668918  -0.4315770
H    2.6355454   0.6677793  -0.2650855
H    1.4276747   1.3567483   0.3326712
O    3.5564370   1.2181012  -4.4643169
H    4.1366573   1.2387260  -5.2250864
H    2.7462221   1.6259603  -4.7693643
O   -1.6313850   2.0335886  -4.9111476
H   -2.0971579   2.3818175  -5.6711762
H   -2.1552015   2.3123290  -4.1603005
O    0.7905858  -2.1868471  -0.5408683
H    1.6866978  -1.8876493  -0.3881747
H    0.7475067  -2.3440102  -1.4838928
O    0.9766621   2.3588498  -4.2054340
H    0.1092057   2.4941519  -4.5863068
H    1.1154460   3.1235304  -3.6469951
O   -0.9367457   3.5117529  -0.7303885
H   -0.7641550   2.8938584  -0.0202687
H   -0.0697606   3.7436933  -1.0626412
O    3.3575064  -0.9505718  -0.4442401
H    4.1418990  -1.2681735   0.0026478
H    3.5492733  -1.0636096  -1.3749920
O   -1.2260594  -0.8990888   0.5600323
H   -0.5041009  -1.4461809   0.2512971
H   -1.7512157  -1.4817644   1.1082578
O    3.4282340  -1.2324316  -3.0572179
H    2.5979827  -1.6281224  -3.3217228
H    3.4901042  -0.4328627  -3.5794371
O    0.8702732  -2.4325720  -3.3952488
H    0.2029910  -1.9269824  -3.8588918
H    0.8318187  -3.3021801  -3.7929351
O   -1.2580145  -1.0127532  -4.4570044
H   -1.2960991  -0.1831262  -4.9325251
H   -1.7558491  -0.8529562  -3.6554578
O   -1.7881964   0.0963758  -1.9227301
H   -2.3174421   0.8936962  -1.9172193
H   -1.8568873  -0.2433754  -1.0307089
O    0.6816928   0.5476383  -2.4398317
H    0.7935012   1.1929660  -3.1631826
H    1.1875759   0.8113108  -1.6481596
H   -0.2612411   0.4113908  -2.2288865
49
   Energy =     -932.5717076369  kJ/mol
O    0.6014357   2.0936360  -0.0332462
H    0.6790639   1.5467345   0.7482420
H    1.4977083   2.3709638  -0.2220211
O   -1.8894369   3.4261942   0.1361934
H   -2.2982939   3.2923333  -0.7186565
H   -0.9542778   3.2992361  -0.0225846
O   -1.8184080  -1.7544367  -1.0101620
H   -1.4025862  -1.0102552  -1.4450613
H   -1.8917855  -2.4209964  -1.6929249
O   -3.3640651   4.4088906   2.3048684
H   -3.5189773   5.3259848   2.5302385
H   -2.7689578   4.4430211   1.5561804
O   -0.9335008   0.6289156   4.6477096
H   -0.5755143   0.4497357   5.5169573
H   -1.5711309  -0.0697172   4.5021374
O   -0.9279979  -2.1188788   1.5616821
H   -1.1436832  -2.1649474   0.6304417
H   -0.5023260  -2.9548247   1.7510210
O   -5.2651525   1.4648628  -0.9105309
H   -6.1272693   1.3602157  -1.3125940
H   -5.4338095   1.9529706  -0.1048282
O   -0.0149688   0.3943081   2.1116312
H   -0.0063782   0.4766545   3.0650443
H   -0.1179536  -0.5437747   1.9527412
O   -0.9067796   0.5589362  -1.9716431
H   -1.6320025   1.1624758  -2.1317772
H   -0.3091850   1.0468153  -1.4053341
O   -5.4386325   2.5764323   1.4673354
H   -5.3432864   1.9286150   2.1652560
H   -4.8698648   3.2992901   1.7315914
O   -3.0633807   2.4917546  -2.1301967
H   -3.9191719   2.1747152  -1.8421710
H   -3.2450131   2.9733207  -2.9370145
O   -3.0759177   2.5941446   4.5827222
H   -2.2346084   2.1410904   4.6355596
H   -2.9582751   3.2380062   3.8845434
O   -4.8301933   0.8073721   3.5773902
H   -4.2814299   1.4269101   4.0578926
H   -5.5565574   0.6193846   4.1714500
O   -2.7296178  -1.1301494   3.7082039
H   -2.4722851  -1.5773557   2.9022029
H   -3.5477395  -0.6863149   3.4856302
O   -3.7425224  -0.4276308   0.4440876
H   -3.2320040  -0.9538174  -0.1710139
H   -4.3850649   0.0242927  -0.1024978
O   -2.3250468   1.3272315   1.5642374
H   -1.4591681   0.9566405   1.8193885
H   -2.2204437   2.1278083   1.0162224
H   -2.8778368   0.6600689   1.1153466
49
   Energy =     -932.4632421685  kJ/mol
O   -0.1637431   3.6785523  -0.0368010
H    0.1280911   4.5869349   0.0375306
H    0.2270165   3.2384826   0.7178492
O   -2.4280234   1.5046055   2.8584482
H   -2.7390515   0.6005815   2.8153972
H   -2.7541962   1.8308946   3.6968979
O   -4.0082749   1.5026530  -1.5856335
H   -4.9195308   1.7525508  -1.7373409
H   -3.7033775   2.1065446  -0.9087259
O    0.0777460   1.6115755   1.7996958
H   -0.6593631   1.5361999   2.4053690
H    0.6978607   0.9439192   2.0921749
O    1.8121738   0.3225893  -3.2711366
H    2.5063930   0.4420043  -3.9189415
H    1.4657631   1.2027527  -3.1256607
O   -2.0712625   1.4093950  -3.5784045
H   -2.3802576   1.7205914  -4.4290102
H   -2.8200627   1.5256512  -2.9939099
O   -0.4514216  -2.2761133   1.3374591
H   -1.3063311  -2.0594333   1.7089841
H   -0.6372076  -2.5098683   0.4282323
O    0.4090228   2.5620838  -2.7359570
H   -0.4797119   2.2955545  -2.9704012
H    0.3280549   2.9140326  -1.8497136
O   -2.9278987   2.9585322   0.3736660
H   -2.0563851   3.3195159   0.2124015
H   -2.8602736   2.5431362   1.2331566
O    1.6462956  -0.6518475   1.8279897
H    0.9743029  -1.3326631   1.8002891
H    2.2893865  -0.9749960   2.4587514
O   -3.0104165  -1.1157104   2.2421030
H   -3.7024941  -1.6427126   2.6410374
H   -3.2749884  -1.0253940   1.3268457
O    1.3401517  -1.0006777  -0.9880856
H    1.9225497  -0.9130421  -0.2337754
H    1.8235103  -0.6028281  -1.7119167
O   -1.5286823  -2.6854732  -1.3945843
H   -1.0740291  -2.2606263  -2.1216654
H   -1.7220237  -3.5664690  -1.7144541
O   -0.6778403  -1.1105372  -3.4147685
H    0.2143187  -0.7761665  -3.5047673
H   -1.2359147  -0.3456192  -3.5537099
O   -2.8689653  -0.6502637  -0.3993488
H   -2.7044301  -1.4326427  -0.9253360
H   -3.4523426  -0.1168198  -0.9387556
O   -0.5716439   0.5426728  -0.4338316
H   -1.4264809   0.0737112  -0.3949162
H   -0.3703013   0.9836078   0.4130587
H    0.1499372  -0.0571904  -0.7015450
49
   Energy =     -932.0414289879  kJ/mol
O    1.4949944   1.6060021  -1.4958018
H    1.4059515   1.9709103  -0.6155947
H    2.2937005   2.0044097  -1.8410426
O    0.8347020   2.6716086   0.8917876
H    0.7239796   2.1858852   1.7088950
H   -0.0262601   3.0528335   0.7207228
O   -2.8658498   0.3366220  -2.7571982
H   -3.4776226   0.5599304  -3.4584248
H   -2.2446706   1.0644192  -2.7399099
O    0.0433134   1.3552889   3.4411069
H    0.2461100   0.4237734   3.5247949
H    0.4498409   1.7591546   4.2075787
O    0.8842476  -2.9467879   0.8419577
H    1.1465482  -2.3723327   0.1228952
H    1.5520475  -3.6321026   0.8573973
O   -1.4902053  -1.9676377  -2.4244398
H   -1.5233371  -2.6111606  -3.1319932
H   -2.0327078  -1.2425624  -2.7339685
O   -3.8106208   2.4272543   1.2742921
H   -3.5371626   2.0652369   2.1169162
H   -4.6507979   2.8481941   1.4552987
O    0.6582501  -0.9481817  -1.1239396
H    0.0872865  -1.2495501  -1.8303593
H    1.1200572  -0.1956844  -1.4931728
O   -1.1358863   2.3000765  -2.4006084
H   -0.2107734   2.0998252  -2.2594813
H   -1.3872379   2.8222694  -1.6390389
O   -2.8486175   1.0927590   3.3553584
H   -2.9453070   0.1523270   3.2067308
H   -1.9093572   1.2193835   3.4880522
O   -1.6838626   3.6688660   0.0252014
H   -2.4541985   3.3479460   0.4936500
H   -1.7870291   4.6202561   0.0171468
O   -0.2835409  -1.2898029   2.8011112
H   -1.1153150  -1.7046698   3.0289015
H    0.2312500  -1.9892092   2.3990260
O   -2.9291358  -1.7883716   2.7716881
H   -3.5679002  -2.3406021   3.2221022
H   -2.9304943  -2.1070129   1.8692929
O   -1.9921314  -2.8125660   0.3707474
H   -2.0800553  -2.5919683  -0.5563218
H   -1.0979656  -3.1430541   0.4549880
O   -3.3131899   0.0364173  -0.0352007
H   -3.6731954   0.8500633   0.3172584
H   -3.3496177   0.1494423  -0.9848057
O   -0.8766802   0.0421572   0.6511484
H   -1.8165921  -0.0197526   0.3963575
H   -0.7056314  -0.4239985   1.4911644
H   -0.2942249  -0.2842970  -0.0604408
49
   Energy =     -931.7936635888  kJ/mol
O    0.6665138   4.9879942  -1.2205534
H    0.8661942   4.3819451  -0.5073330
H    0.9969855   5.8332065  -0.9168169
O   -1.2387774   2.2461530  -3.3003870
H   -0.7197741   2.5109787  -4.0595670
H   -1.6005624   3.0641087  -2.9599296
O    4.0911428   1.5946810  -2.2107609
H    4.9430442   1.6590894  -2.6419997
H    3.5779259   2.3103760  -2.5852475
O   -1.9745963   4.3839736  -1.7510822
H   -1.1450757   4.8093738  -1.5347916
H   -2.5929781   5.1060079  -1.8611808
O   -0.7202702   1.7606004   2.0164534
H   -0.6368406   0.8150800   1.8944621
H   -0.8858465   1.8680231   2.9528807
O    3.6067940   1.8911233   0.5281528
H    4.3354683   2.2452122   1.0375702
H    3.9602413   1.7857407  -0.3549218
O    0.6729460  -0.4583443  -4.8553267
H   -0.1971841  -0.6189981  -4.4907513
H    0.7870380  -1.1427438  -5.5144409
O    1.0849821   2.7867397   0.2993460
H    1.9901784   2.5489299   0.4991393
H    0.5913605   2.5266017   1.0768530
O    2.0693674   3.1691190  -3.0013739
H    1.6675692   3.9607179  -2.6439098
H    1.6712864   3.0672835  -3.8656726
O   -1.7527461  -0.5007402  -3.7457729
H   -1.9731837   0.4305048  -3.7521990
H   -1.8939751  -0.7744920  -2.8397014
O    0.6517442   2.2631894  -5.2919891
H    0.7225588   1.3096727  -5.3325164
H    0.6143833   2.5401315  -6.2072806
O   -2.6038699   2.0499608  -0.1238230
H   -2.0961343   2.1294454   0.6834799
H   -2.4787416   2.8875989  -0.5694200
O   -2.3540095  -0.5602290  -0.9371168
H   -3.1997154  -0.9707107  -0.7578472
H   -2.4984901   0.3706017  -0.7682060
O   -0.5983667  -0.8192249   1.2517360
H    0.1997918  -1.3088034   1.0539806
H   -1.1254629  -0.8880894   0.4559480
O    2.0492219  -0.3326712  -2.4287137
H    2.8625776   0.1689632  -2.4803549
H    1.8019348  -0.4833622  -3.3408500
O    0.2341329   1.1405503  -1.4816060
H    0.5808620   1.7831537  -0.8342843
H   -0.2809879   1.5848716  -2.1811879
H    0.9506085   0.5968085  -1.8600147
49
   Energy =     -931.6865365350  kJ/mol
O    1.1212941   3.9275487  -0.0441600
H    1.0034973   4.6185249   0.6073975
H    0.3939168   4.0467864  -0.6545336
O   -1.7808789   1.1613556  -1.2521406
H   -1.7224112   0.4505824  -1.8902898
H   -2.6533190   1.0693196  -0.8697418
O    0.2162470   3.7705800  -4.5723363
H    1.1403670   3.9893777  -4.6905782
H   -0.2277684   4.2021273  -5.3020408
O    0.5964890   1.1532180   0.0946470
H    0.7044352   2.0602355   0.3801607
H   -0.3086604   1.1043804  -0.2122255
O    5.4794838   1.8764569  -1.9171076
H    6.3889816   2.1015256  -1.7221484
H    4.9781432   2.6437846  -1.6419402
O    2.9550527   3.9839696  -4.4817083
H    3.4626373   4.5736734  -5.0388963
H    3.3329586   3.1192128  -4.6405610
O    1.0174139  -1.9286480  -2.3254568
H    1.7653773  -1.7120249  -2.8817630
H    1.3448383  -1.8251848  -1.4321820
O    3.2467721   3.5448727  -1.7961071
H    2.6465685   3.9804389  -1.1912195
H    3.1251384   4.0039298  -2.6269640
O   -0.7851151   3.7884776  -1.8919666
H   -1.2250671   2.9393591  -1.8560330
H   -0.5039918   3.8747019  -2.8026730
O    2.1402611  -1.1811043   0.2356942
H    1.5922174  -0.4621782   0.5497715
H    2.2038284  -1.7777444   0.9812350
O   -1.1492228  -0.6789997  -3.1363902
H   -1.7477990  -1.2626747  -3.6020953
H   -0.4561405  -1.2543090  -2.8131141
O    4.5796919  -0.7929925  -1.3253116
H    4.8929342   0.1111811  -1.3111422
H    3.8743417  -0.8127178  -0.6788263
O    3.3499025  -1.1012695  -3.7003064
H    3.8940365  -1.0860605  -2.9131989
H    3.7430284  -1.7782814  -4.2507228
O    4.1276128   1.5883455  -4.4738758
H    4.7567013   1.5727261  -3.7528661
H    3.7079899   0.7287380  -4.4448429
O    0.7283791   1.0939238  -4.1419913
H   -0.0263565   0.5214298  -4.0060644
H    0.3494355   1.9312798  -4.4086147
O    2.0662729   1.2732762  -2.0060989
H    1.4998697   1.1654632  -1.2188573
H    1.5463897   1.2044475  -2.8290022
H    2.5658707   2.1107622  -1.9713877
49
   Energy =     -931.4213133344  kJ/mol
O    2.2609526  -0.3443325  -4.1556566
H    2.2423403  -0.7902275  -3.3090856
H    3.1188972   0.0786411  -4.1852469
O    4.3454383   3.6590453  -3.1583002
H    4.7979530   4.4518150  -3.4456987
H    4.4162672   3.6749101  -2.2040555
O   -1.8686135   3.5768278  -1.1686688
H   -2.6207967   4.0922908  -1.4591333
H   -1.9995864   3.4711088  -0.2265856
O   -1.5664449   3.2007291   1.4681515
H   -2.2109592   2.8675272   2.0921940
H   -0.8518265   2.5649353   1.4987803
O    4.5464200   3.3313893  -0.3677118
H    3.8032921   3.5830742   0.1802544
H    5.3109879   3.6809232   0.0895772
O    0.7887432   4.2752187  -1.3653405
H   -0.1576576   4.2230072  -1.2332387
H    1.1374849   4.5199023  -0.5083922
O    0.7298212   1.6484375   1.3000035
H    0.6880665   0.8292854   1.7930528
H    0.8385253   1.3750802   0.3893387
O    2.3433736  -1.4532908  -1.5129164
H    2.6536688  -2.3503097  -1.3907480
H    3.0369946  -0.9070753  -1.1436066
O    2.2654669   3.9339531   1.0895736
H    2.2796922   4.4712157   1.8814056
H    1.8142766   3.1318087   1.3519528
O    4.7950269   1.0068485  -3.8535570
H    5.5541420   0.7741941  -4.3878486
H    4.7863833   1.9638103  -3.8527756
O    1.5804945   3.7775323  -3.9542477
H    1.2541150   4.1878967  -3.1536675
H    2.5249923   3.7043764  -3.8185150
O   -1.3250586   1.0734900  -2.4240077
H   -1.5883649   1.8921043  -2.0040176
H   -0.9158512   0.5653908  -1.7238393
O   -0.1818098  -0.6382891  -0.4124826
H   -0.7050440  -1.4306935  -0.2934340
H    0.6349421  -0.9467123  -0.8044554
O    4.0997229   0.6344152  -1.1974436
H    4.4594384   1.3557294  -0.6815348
H    4.5496123   0.6943299  -2.0399761
O    1.4514197   1.5646797  -1.2958046
H    2.3890068   1.3867925  -1.3674827
H    1.3736683   2.5065038  -1.4467128
O    0.4551864   1.4741268  -4.2016994
H   -0.2176313   1.3294454  -3.5099124
H    0.8661818   2.3551635  -4.1177789
H    1.1277394   0.7671474  -4.1955137
49
   Energy =     -930.8829444127  kJ/mol
O   -2.8669097   3.6946114  -0.9251510
H   -3.6139125   4.2117661  -1.2257987
H   -2.6213295   4.0911364  -0.0895018
O   -2.1199666   0.9977736  -0.8919796
H   -2.5342408   0.3125913  -0.3678104
H   -2.7750082   1.6939635  -0.9377094
O    1.7810420   4.5748069  -1.0235760
H    2.3902807   5.0491963  -1.5889381
H    1.0229107   4.4002141  -1.5808960
O   -2.4451215  -0.7870685   1.0565375
H   -1.5340551  -1.0788486   1.0305826
H   -2.9522951  -1.5925456   1.1556975
O   -1.8043889   3.4093705   3.9459884
H   -1.9867055   2.4739629   3.8586704
H   -2.3156249   3.6834366   4.7071565
O    0.9885065   5.3959517   1.4929791
H    1.3515841   5.2675179   0.6168908
H    1.2828504   6.2698466   1.7489491
O    1.6690545  -0.2017392  -1.3713717
H    2.3275371  -0.7613171  -1.7826191
H    1.0694331   0.0251701  -2.0818768
O   -1.4998158   4.2839444   1.4297011
H   -1.7751972   4.1680262   2.3388651
H   -0.7588150   4.8875858   1.4785488
O   -0.3698420   3.7427451  -2.3928873
H   -1.2381875   3.8073679  -1.9958343
H   -0.3085989   2.8349372  -2.6895105
O    0.2056468  -1.1370669   0.9854887
H    0.6092851  -0.6167602   1.6799009
H    0.7294789  -0.9465377   0.2075750
O   -0.3511286   0.8760941  -2.9569492
H   -0.5959372   0.5822322  -3.8341978
H   -1.1223913   0.6961822  -2.4196998
O   -1.9292718   0.7614955   3.5483009
H   -1.0042360   0.5164981   3.5366266
H   -2.3057293   0.3134234   2.7910939
O    0.8698294   0.4014318   3.2427738
H    1.0963418   1.3303903   3.2030305
H    1.4415167   0.0439087   3.9218924
O    1.0418409   3.1396728   3.4561316
H    1.2729986   3.8450377   2.8520806
H    0.1864450   3.3918216   3.8033637
O    1.9201791   2.0855803   0.1659137
H    2.0978034   2.8766471  -0.3425293
H    2.0653410   1.3671926  -0.4494710
O   -0.4941281   2.0047501   0.8540241
H   -1.0614353   1.5880631   0.1782133
H    0.4320524   2.0631556   0.5524218
H   -0.8378926   2.8799512   1.1148584
49
   Energy =     -930.8363096266  kJ/mol
O   -2.5913992   3.0219681   2.8078076
H   -3.1463647   3.3132662   3.5310020
H   -1.9641175   2.4233366   3.2127881
O   -3.0558958   2.0665056   0.2887121
H   -3.2299691   2.3972294   1.1697180
H   -2.9784462   2.8525232  -0.2516851
O    1.5199029   4.3062018   1.2468780
H    2.0681574   5.0897467   1.2104671
H    0.6292705   4.6410894   1.3492272
O   -3.1319475  -0.4220849  -1.0826454
H   -3.9263262  -0.7834192  -1.4753937
H   -3.4270068   0.3652110  -0.6255279
O   -0.0713546  -1.3091405   3.0359474
H   -0.5588849  -1.6868939   2.3041908
H   -0.0514780  -2.0030369   3.6947068
O    1.8884813   2.1089659   2.8431100
H    1.8698574   2.9622710   2.4102419
H    2.5648681   2.1952711   3.5146034
O   -0.4431754   3.0594439  -2.7500950
H   -0.6532873   2.1370451  -2.8946102
H   -0.1494067   3.3753067  -3.6043677
O   -0.7017055   1.4245109   3.8572044
H    0.1604054   1.7329353   3.5788332
H   -0.6956897   0.4875307   3.6625684
O   -1.0555638   4.9488390   1.3703565
H   -1.5718228   4.3867236   1.9477249
H   -1.4676057   4.8539385   0.5118307
O   -0.8186219   0.4233949  -2.6419321
H   -0.0944833  -0.0454688  -2.2276359
H   -1.6039407   0.0662515  -2.2277169
O   -2.3258704   4.2617502  -1.1578295
H   -2.8999423   4.8712713  -1.6212697
H   -1.7203300   3.9457059  -1.8281189
O   -0.9576798  -1.4267093   0.4126464
H   -1.7711140  -1.4723669  -0.0894407
H   -0.2730538  -1.6452593  -0.2193143
O    1.1758561  -1.1062531  -1.1817552
H    1.8088161  -1.6533674  -1.6463828
H    1.6749899  -0.7200740  -0.4623232
O    2.0447653  -0.3217390   1.2833284
H    1.5445594  -0.7649882   1.9682924
H    2.1730926   0.5662023   1.6164103
O    1.1192545   2.2729904  -0.5650219
H    0.7702446   2.6505983  -1.3721499
H    1.3874723   3.0288320  -0.0428973
O   -0.7214546   1.1397175   0.7354109
H   -0.0240607   1.5461047   0.1870708
H   -1.5957833   1.5271596   0.5414429
H   -0.7329458   0.1694198   0.6325716
49
   Energy =     -930.5563236886  kJ/mol
O   -2.7852954   2.9586316   1.8485899
H   -3.2566968   2.1510885   2.0523204
H   -3.4324760   3.6523880   1.9739319
O   -3.7888105   0.4738117   2.2135979
H   -4.7104199   0.3029514   2.4067150
H   -3.3084426  -0.0391108   2.8632196
O    1.0959398   4.0835115  -0.6296283
H    0.2054616   3.7336221  -0.6514737
H    1.0966319   4.7790555  -1.2869482
O   -0.9002394  -1.0914141   1.0187577
H   -1.4432247  -0.9179738   0.2500337
H   -1.5263111  -1.2126419   1.7323328
O    0.1231086   0.1210549   4.5408936
H    0.0670420   1.0636533   4.3852783
H    0.9608169  -0.1362136   4.1563042
O    1.7886587   4.2280291   2.0877605
H    2.1333362   5.0654418   2.3972579
H    1.6249933   4.3659294   1.1549967
O    1.6338412  -0.7465264  -1.5856154
H    1.7984928  -1.2732021  -0.8037243
H    2.0926767  -1.2084099  -2.2870317
O   -0.2992386   2.6812979   3.0367185
H   -1.1662970   2.9617411   2.7444640
H    0.2694900   3.4285065   2.8521153
O   -1.0228595   2.4993136  -0.2944636
H   -1.2329128   1.7290367  -0.8221021
H   -1.8021051   2.6421637   0.2423989
O    1.8011003  -2.0171191   0.7665978
H    2.2055731  -1.6048455   1.5296729
H    0.8725362  -2.0770670   0.9902632
O   -1.0984022  -0.1009893  -1.5440241
H   -1.5860665  -0.3550449  -2.3272805
H   -0.2002169  -0.3810018  -1.7192590
O   -1.9991794  -1.1348537   3.5169308
H   -2.2076906  -1.9026863   4.0487272
H   -1.2582225  -0.7269388   3.9646357
O    2.5698435  -0.5787451   3.1897404
H    3.2592079  -0.9513567   3.7390933
H    2.9202536   0.2647684   2.9041724
O    3.5530806   1.8048922   2.2058480
H    3.5036032   1.7024571   1.2556321
H    3.1024080   2.6305625   2.3819561
O    2.2389720   1.6037835  -0.3322112
H    2.1705359   0.9474649  -1.0253299
H    1.9720090   2.4224559  -0.7497727
O    0.6551374   0.8603229   1.5479055
H    0.2177866   1.5918248   2.0231055
H    0.0133095   0.1731990   1.2869394
H    1.1568065   1.1877299   0.7776339
49
   Energy =     -930.3945440108  kJ/mol
O    2.1383064  -0.2005778   1.5254344
H    1.6055792   0.5527620   1.7794663
H    3.0137433   0.0028242   1.8542037
O   -0.0578678   1.5385710   2.2002094
H   -0.5145310   2.3042301   1.8522496
H   -0.3990047   1.4390279   3.0887859
O    1.0254108  -3.3195179  -2.1116105
H    1.4455402  -2.5153873  -1.8071165
H    1.6427597  -3.6885627  -2.7429088
O   -1.3977475   0.8312941   4.4427455
H   -1.3730850  -0.1250815   4.4670105
H   -1.3367936   1.0962407   5.3603180
O    0.3150598  -2.3583205   1.8517127
H    0.3836628  -3.1446267   1.3105405
H    1.1827866  -1.9575713   1.8037380
O   -1.5351006  -2.3826796  -2.6447329
H   -0.6787170  -2.8080514  -2.6836850
H   -1.9460765  -2.5935184  -3.4828839
O   -2.0185221   2.3531126  -1.6976079
H   -1.7560411   3.1102845  -2.2207195
H   -2.0961852   2.6926089  -0.8062258
O    0.0888188  -4.4914230   0.1722739
H    0.5110853  -4.2935123  -0.6634137
H    0.3471492  -5.3927044   0.3641295
O    1.8816157  -0.9271518  -1.2955911
H    1.1285589  -0.3794312  -1.5164048
H    2.0976623  -0.6862491  -0.3949574
O   -3.4363270   1.1946569   2.4646764
H   -3.5987663   0.2952368   2.1809370
H   -2.9385369   1.1038021   3.2769581
O   -2.1055961   3.0262599   1.0328057
H   -2.4394341   3.9011306   1.2303018
H   -2.7190862   2.4321931   1.4647383
O   -1.5232025  -1.7960761   4.0393633
H   -2.2896177  -1.8959324   3.4750161
H   -0.8059282  -2.1878130   3.5414567
O   -3.6178895  -1.6990230   2.1378696
H   -3.2967986  -2.1396342   1.3513496
H   -4.4637733  -2.1101509   2.3148037
O   -2.4123005  -3.0424672   0.0234099
H   -2.3583666  -2.8413597  -0.9106662
H   -1.7597703  -3.7292403   0.1590505
O   -0.7408842   0.0047175  -1.5528497
H   -1.1763366   0.8308412  -1.7620198
H   -1.1945291  -0.6474541  -2.0864506
O   -1.0897343  -0.4119879   0.9247209
H   -0.7865432   0.3668771   1.4283380
H   -0.9715600  -0.2815421  -0.0350730
H   -0.6457688  -1.2258496   1.2292030
49
   Energy =     -930.3107508327  kJ/mol
O    3.1617424   1.5442053   0.0035499
H    4.0517221   1.8314397   0.2067337
H    3.2290373   0.5929395  -0.0765509
O    1.1161198  -1.3155552   2.1436574
H    1.4388302  -1.6484623   2.9808444
H    0.2546919  -1.7195492   2.0407878
O   -1.2855201   2.4109397   1.0068685
H   -0.4379614   2.2197320   1.4080358
H   -1.7889365   2.8362579   1.7007904
O    2.4478607  -1.1512384  -0.2806191
H    2.1092941  -1.6767175   0.4440158
H    2.7711602  -1.7934769  -0.9121714
O    2.2706976   0.2080244  -4.1545623
H    2.2405372   1.0993341  -3.8074188
H    1.3623469   0.0070777  -4.3789965
O   -0.9979656   3.3927558  -1.5640803
H   -1.3112959   4.2828264  -1.7236099
H   -1.1639591   3.2431248  -0.6335385
O    0.3840082  -3.5408940  -0.4445566
H    0.3069373  -3.3334244  -1.3756139
H    0.4656031  -4.4940143  -0.4170736
O    1.4298405   2.2518095  -2.1426082
H    0.7320819   2.8818327  -1.9635695
H    2.0613796   2.3860423  -1.4362151
O    1.0440582   1.5436914   1.9208558
H    1.0301522   0.6008199   2.0841077
H    1.8136794   1.6802708   1.3686958
O    3.1379298  -1.9619338  -2.7911501
H    3.9114299  -2.3617065  -3.1883032
H    3.0023765  -1.1556749  -3.2885666
O   -1.2850470  -2.2879436   1.1841604
H   -0.8653204  -2.8794679   0.5598368
H   -1.9913513  -2.8067417   1.5686522
O    0.4785932  -2.9503075  -3.0352073
H    0.0176375  -2.2269486  -3.4596162
H    1.4054802  -2.7295232  -3.1245720
O   -0.4225636  -0.5940867  -4.4318569
H   -0.8262042  -0.7107467  -5.2916917
H   -1.0163135  -0.0056968  -3.9659065
O   -2.0959481   1.0299660  -2.9586167
H   -1.8311075   1.9024812  -2.6680518
H   -2.3606315   0.5800250  -2.1565275
O   -1.6806170   0.0365295  -0.2679934
H   -1.7040957   0.7728652   0.3428337
H   -1.7337643  -0.7394907   0.2895182
O    0.5300088  -0.0470582  -1.5278637
H   -0.2883135   0.0140114  -0.9998440
H    0.8317121   0.8345981  -1.8174201
H    1.2314672  -0.5196575  -1.0412514
49
   Energy =     -930.0723371098  kJ/mol
O   -0.4490383   1.8102658  -4.0067782
H    0.3595505   1.3613925  -3.7607128
H   -0.4425884   2.6162585  -3.4908466
O   -1.9668308   3.3117210  -0.0266822
H   -1.1565098   3.0355325   0.4010455
H   -2.4004665   3.8699491   0.6184478
O   -2.8685133  -0.9962323   0.9334788
H   -2.0623883  -0.7552336   1.3894759
H   -3.5313841  -1.0356691   1.6226074
O   -2.3155678  -3.1816755  -0.7082140
H   -2.6472478  -2.5125882  -0.1097478
H   -2.9109971  -3.9221366  -0.5940542
O    1.8636362  -1.4927972   1.4049206
H    2.4124144  -2.0089522   1.9950713
H    1.4899914  -2.1349249   0.8016687
O   -0.4632314  -0.0850833   2.0246015
H    0.3415689  -0.6028965   2.0287521
H   -0.4266978   0.4216416   2.8356172
O    0.4084463  -2.6685163  -0.4922238
H    0.7122503  -2.7749083  -1.3934646
H   -0.4209046  -3.1450018  -0.4607622
O    1.5015083   0.1937485  -2.7491236
H    2.3296386   0.4188043  -2.3255655
H    0.8621374   0.1860748  -2.0370862
O    2.8488119   0.6816778  -0.1461705
H    3.7470036   0.9103009   0.0922296
H    2.6475895  -0.0875320   0.3864429
O   -0.3040175   3.9815096  -2.2012248
H   -1.0712067   4.0476608  -1.6329855
H   -0.1787807   4.8679557  -2.5394264
O   -3.4226105   1.0679640  -1.0233067
H   -3.1972452   0.3761436  -0.4016587
H   -2.9727096   1.8446730  -0.6913975
O   -1.8817167  -2.1142931  -3.3323630
H   -0.9361640  -2.2408089  -3.4083571
H   -2.1082800  -2.5006313  -2.4866307
O    0.9384154  -2.4127291  -3.2134021
H    1.3209444  -1.5360456  -3.2442075
H    1.4237012  -2.9095327  -3.8718359
O    0.6348417   2.4896937   0.0441029
H    1.4558220   2.0121953   0.1617380
H    0.7533833   2.9730063  -0.7733370
O   -0.4567005  -0.0091643  -0.9413565
H   -0.2888378   0.6182939  -0.2385268
H   -0.2501724  -0.8609045  -0.5569922
O   -2.4480280   0.3799647  -3.2962126
H   -2.2290498  -0.5707346  -3.3163388
H   -2.7902846   0.6465065  -2.4221408
H   -1.6828642   0.9256454  -3.5587814
49
   Energy =     -929.7402791611  kJ/mol
O   -2.8615514   2.3027823  -2.0764311
H   -2.8862898   1.4771172  -2.5596664
H   -3.5740684   2.2307040  -1.4416276
O   -1.9607288  -2.6626957  -3.2763453
H   -2.6722201  -3.2996362  -3.3391001
H   -1.2468280  -3.0497632  -3.7826808
O   -0.4477279   1.3419638  -5.8229919
H   -0.5808776   1.5869199  -6.7384803
H   -0.0573819   2.1179411  -5.4213197
O   -0.7775382  -1.6464417  -0.9398988
H   -1.2378599  -2.1895611  -1.5794116
H   -0.1080697  -2.2233844  -0.5727472
O    2.1922087   2.2753063  -0.4634530
H    1.2780651   2.5119787  -0.6189487
H    2.4700936   2.8479526   0.2511850
O    0.8133408   3.2682610  -4.2807482
H    0.9335676   4.1736799  -4.5664289
H    1.6895805   2.9780021  -4.0281517
O    2.3780649  -3.2876039  -2.8251861
H    2.9257714  -2.5117985  -2.9434857
H    2.1503227  -3.2810647  -1.8957013
O   -0.2043266   2.4741458  -1.8236674
H   -0.0425039   2.9472876  -2.6396340
H   -1.1555484   2.4924933  -1.7202662
O   -2.0274285   0.1935784  -3.6444851
H   -2.1905972  -0.7466452  -3.7166441
H   -1.8139850   0.4691571  -4.5357480
O    1.6635922  -2.7353990  -0.1763514
H    1.9162180  -3.2537381   0.5874262
H    2.1842146  -1.9354628  -0.1063111
O    0.3953439  -3.2395893  -4.5855331
H    0.5173611  -3.9059786  -5.2614682
H    1.0896126  -3.4125499  -3.9499807
O    3.1171628  -0.4803033  -0.5310812
H    2.7232122   0.3740759  -0.3558943
H    3.3233622  -0.4623978  -1.4654325
O    3.5485006  -0.5851005  -3.5311709
H    4.3499458  -0.7083650  -4.0394452
H    2.8481795  -0.5862226  -4.1833980
O    3.0648781   2.3167358  -3.1670947
H    2.9387308   2.4054577  -2.2226020
H    3.3565824   1.4131130  -3.2863666
O    1.0705974  -0.5987006  -4.6747326
H    0.7402533  -1.4744499  -4.8742000
H    0.5979399  -0.0216512  -5.2742826
O    0.5332230   0.0708840  -2.2179115
H    0.1739324   0.9720239  -2.1128271
H   -0.0072851  -0.5844988  -1.7377968
H    0.6246029  -0.1667233  -3.1599190
49
   Energy =     -929.2306627354  kJ/mol
O    0.5861163   0.0872769  -0.9212806
H    0.9741127   0.9505816  -1.0627548
H    0.6803827  -0.3589425  -1.7626209
O   -1.4063938  -1.5642703   2.3829740
H   -1.7333309  -2.4585013   2.4794848
H   -1.5262298  -1.1704366   3.2469102
O   -3.5782431  -1.7367272  -1.6519616
H   -4.4768127  -1.4152221  -1.7230841
H   -3.1294866  -1.0792063  -1.1207978
O    0.8945488  -1.8684619   0.9358410
H    1.0215692  -1.0481916   0.4595284
H    0.2184267  -1.6680295   1.5827853
O    1.7794312  -3.8796519  -3.7705435
H    0.9447458  -4.2769870  -4.0180841
H    2.3397154  -4.0013791  -4.5367781
O   -1.9523006  -2.2958413  -3.8298286
H   -2.6043021  -2.0337022  -3.1801915
H   -2.3248764  -2.0220091  -4.6677155
O   -0.2250068  -5.6748552   1.1598223
H   -0.3368892  -6.0543988   0.2884554
H    0.6919091  -5.4021130   1.1868098
O    0.6585153  -1.2343167  -3.2464282
H   -0.2286704  -1.5192866  -3.4644763
H    1.2010144  -2.0101077  -3.3867644
O   -2.1229681  -0.1714165  -0.0863370
H   -1.9766773  -0.5572223   0.7771467
H   -1.2452347   0.0251251  -0.4131501
O    2.3485329  -4.3023669   1.1918944
H    3.0687357  -4.4419848   1.8064398
H    2.1232374  -3.3777044   1.2923549
O   -2.2104803  -4.1976103   2.1717535
H   -2.7237707  -4.6694006   2.8273433
H   -1.4773831  -4.7807363   1.9758356
O    1.5649067  -5.1225960  -1.3570061
H    2.2472445  -4.9369788  -0.7121708
H    1.9480983  -4.8607690  -2.1939423
O   -1.4920719  -6.3267557  -1.4755995
H   -1.8549763  -7.1967652  -1.6406303
H   -2.2479983  -5.7943470  -1.2286835
O   -0.7081905  -4.8645856  -3.9106630
H   -0.9360121  -5.4352160  -3.1769536
H   -1.3057563  -4.1213241  -3.8311099
O   -2.5807060  -4.0061431  -0.5362351
H   -2.7551793  -4.0055445   0.4047271
H   -3.1175544  -3.2924956  -0.8802588
O   -0.1296415  -3.2869496  -0.9307997
H   -1.0263656  -3.6140602  -0.7281421
H    0.2162737  -2.7299354  -0.2081218
H    0.4786090  -4.0225125  -1.1336892
49
   Energy =     -929.1043057305  kJ/mol
O    0.9201785   3.3445240   0.2752686
H    0.6963120   4.2629381   0.4244350
H    0.0978570   2.8728088   0.4061249
O   -0.9496772   1.2691435   0.0575898
H   -1.5678573   0.6778353   0.4866111
H   -1.1684083   1.2114683  -0.8722927
O    4.0865454   0.7998222  -2.4516484
H    3.3623891   1.4254698  -2.4553928
H    4.5861620   1.0063655  -3.2413156
O   -1.9950925  -1.0523372   1.0371781
H   -2.8221180  -1.3247907   1.4342286
H   -1.3239517  -1.3578075   1.6471856
O    2.3890954  -0.1977366   3.3815117
H    2.5600002  -0.0871015   4.3166067
H    2.5356869   0.6704157   3.0064465
O    5.0271370   0.6101537   0.0954213
H    4.8820213   0.6917332  -0.8469892
H    5.9565188   0.8058538   0.2129047
O    1.1546249  -3.4584270  -1.5450640
H    1.2004654  -4.2968899  -2.0041173
H    1.4432027  -3.6564486  -0.6543556
O    2.8549007   1.5998687   1.3310022
H    3.7123417   1.5435006   0.9097317
H    2.4941587   2.4336958   1.0302551
O    1.7857378   2.1758797  -2.2546600
H    1.4814435   2.7224220  -1.5304033
H    1.0173573   1.6653937  -2.5093100
O   -1.1107043  -1.6801879  -1.6352414
H   -0.4639292  -2.3846433  -1.5995242
H   -1.4943540  -1.6620277  -0.7586945
O   -0.7649742   0.8359916  -2.5861242
H   -1.3267320   1.0146219  -3.3400277
H   -0.7835063  -0.1163250  -2.4933825
O    0.0820157  -1.8737266   2.5585375
H    0.6328270  -2.4830747   2.0674641
H    0.6935840  -1.2262091   2.9086184
O    1.9489034  -3.4912975   1.0626973
H    2.2108378  -4.2906065   1.5191475
H    2.7118191  -2.9171516   1.1272517
O    3.9413985  -1.7343132   1.5335301
H    3.5818787  -1.2132888   2.2512559
H    4.3803087  -1.0968152   0.9706753
O    1.9543906  -0.9199397  -2.0726465
H    1.9302404  -1.8764322  -2.0528938
H    2.8535411  -0.7077337  -2.3223430
O    1.2365931  -0.0454946   0.1905103
H    1.9033863   0.5258386   0.6161286
H    0.3690784   0.3985020   0.1408022
H    1.5340659  -0.3420265  -0.6902646
49
   Energy =     -929.0757253390  kJ/mol
O    1.8058877   1.1098506   0.0466446
H    2.6101262   0.6056359   0.1683786
H    1.1857365   0.4853495  -0.3292041
O   -0.8744239   2.6388151  -2.2678186
H    0.0521130   2.8749990  -2.2278449
H   -0.8832065   1.7683458  -2.6653829
O   -1.9869837  -0.2931709   1.6945117
H   -2.1063666  -1.0042454   2.3237748
H   -1.4371355   0.3424677   2.1522035
O    1.4910831   3.5344071  -1.2863382
H    1.8280023   2.7596206  -0.8368467
H    2.2611141   3.9276444  -1.6965431
O   -0.0026449   4.3396484   2.9001247
H    0.5872442   4.8569112   3.4481405
H   -0.0377496   4.8149756   2.0702554
O   -2.5037766   3.3009129   3.5047133
H   -1.7021767   3.8232026   3.4822971
H   -2.8323359   3.4038609   4.3976309
O   -4.2696243   1.2629979  -2.3228392
H   -5.0999015   1.0792340  -2.7618401
H   -4.1149761   2.1939213  -2.4819519
O   -0.1004113   1.8077844   1.9002104
H    0.0849951   2.5835770   2.4290030
H    0.7308236   1.6055172   1.4712724
O   -0.2919773  -0.4222480  -0.6374467
H   -0.8636233  -0.3772320  -1.4036357
H   -0.8873790  -0.5648449   0.0980900
O   -3.4516086   3.7580831  -2.6815674
H   -3.4681982   4.3785157  -1.9531174
H   -2.5214016   3.6292529  -2.8658739
O   -1.8210152   0.1659063  -2.9620287
H   -1.7825150  -0.3653994  -3.7570653
H   -2.7431341   0.4084074  -2.8799239
O   -0.1724996   5.3688402   0.4359664
H   -1.0610939   5.3874530   0.0811354
H    0.3289302   4.8582360  -0.1994096
O   -2.9223800   5.3977011  -0.4413270
H   -3.4053159   4.9908457   0.2777647
H   -3.2654330   6.2899748  -0.4861984
O   -4.2718526   4.0929369   1.4910376
H   -3.7141841   3.9088787   2.2466696
H   -4.5676798   3.2320291   1.1957829
O   -3.9233426   1.3757138   0.3922163
H   -3.6141288   0.5754011   0.8161711
H   -4.1889684   1.0960397  -0.4836128
O   -1.7415967   2.6574523   0.1419368
H   -2.6020556   2.2069129   0.2358004
H   -1.0947506   2.3255052   0.7927723
H   -1.3991524   2.5815653  -0.7686447
49
   Energy =     -929.0018873686  kJ/mol
O    4.3288309   3.2709138  -0.3520357
H    4.9747366   3.0594252   0.3217073
H    3.4855323   3.0657326   0.0512004
O    0.0452360   0.6266422   1.1783758
H   -0.7167287   0.4067366   0.6427429
H   -0.2659265   0.5521210   2.0803047
O    0.2769189   4.2208664  -2.0375307
H   -0.2414272   5.0252739  -2.0276762
H    0.8749780   4.3298471  -2.7766517
O    2.1982981  -0.6121882  -0.0534327
H    1.4715936  -0.3709024   0.5206170
H    2.0268379  -1.5242388  -0.2871342
O    4.1869834   0.3348379  -4.6679813
H    4.9748793   0.3477515  -5.2110324
H    4.3533603   0.9876114  -3.9882337
O    2.0870636   3.9121131  -4.1129204
H    2.3032113   4.5918416  -4.7509648
H    1.7873425   3.1730644  -4.6419058
O   -0.7717240  -1.9568572  -2.2370604
H    0.0030976  -2.4257822  -1.9278482
H   -0.5164753  -1.6085981  -3.0911184
O    3.8375375   2.2542242  -2.7682539
H    4.1993964   2.5668355  -1.9392885
H    3.4289744   3.0267763  -3.1582420
O    1.6734991   2.6616672  -0.0772173
H    1.1306951   3.3203374  -0.5100784
H    1.0639849   2.1754255   0.4776816
O    1.8506125  -2.9376764  -1.5867734
H    2.0951046  -3.8432428  -1.3969727
H    2.3463999  -2.7153716  -2.3745720
O   -1.7697319   0.0303573  -0.7903363
H   -1.4990148  -0.7759202  -1.2290618
H   -2.7196423  -0.0496898  -0.7059930
O    2.9174121  -2.0824995  -4.0876281
H    3.4451616  -1.2871438  -4.1564836
H    3.3816582  -2.7256042  -4.6231122
O    0.3781930  -1.0294429  -4.6912743
H   -0.0597125  -1.3714212  -5.4704667
H    1.2083875  -1.5041009  -4.6548310
O    1.6120485   1.5801931  -5.3664900
H    2.4376449   1.0964439  -5.3513713
H    0.9572785   0.9465342  -5.0739086
O   -0.3829487   1.5964258  -2.6366623
H   -1.0033721   1.1900947  -2.0318308
H   -0.3778645   2.5210563  -2.3899155
O    1.9400439   0.6232830  -2.2402483
H    2.6360065   1.2929111  -2.3796035
H    2.0237737   0.2019852  -1.3640730
H    1.0507777   1.0045799  -2.3667550
49
   Energy =     -928.7042772962  kJ/mol
O   -1.2345628   3.6292903   1.2158761
H   -1.8845047   3.1020373   0.7517306
H   -1.0229067   3.1170798   1.9960641
O   -2.7545877  -0.6590217   1.1483998
H   -3.5037234  -1.0560689   1.5922472
H   -2.3551749  -1.3792270   0.6609318
O   -2.0752022   1.7078871  -2.8838608
H   -1.4373190   2.4034377  -3.0424981
H   -2.6497580   1.7302006  -3.6488700
O   -0.7592508   0.8857154   2.2096687
H   -1.4833487   0.2857828   2.0318646
H   -0.1045456   0.3467859   2.6532532
O    3.1849438   3.5686482  -0.5286413
H    2.3429060   4.0071335  -0.4080004
H    3.8331304   4.2684606  -0.4513886
O    0.1304003   3.3531571  -2.9442762
H    0.2738822   4.0075507  -3.6276745
H    0.2142512   3.8399057  -2.1245835
O    1.2868633  -2.1386398   0.4085133
H    1.4947628  -1.6730733   1.2183755
H    1.8519225  -1.7367860  -0.2510872
O    0.5782282   4.5380345  -0.4881117
H   -0.0117913   4.1311349   0.1460500
H    0.4191424   5.4771771  -0.3956231
O   -2.9168989   1.9288115  -0.1478805
H   -2.7828627   1.8515033  -1.0922898
H   -3.0103128   1.0261223   0.1558912
O    1.7510966  -0.4031511   2.6832588
H    2.3876165   0.1942636   2.2910989
H    2.1737225  -0.7118609   3.4844685
O   -1.2375893  -2.3226428  -0.4116700
H   -1.4660095  -3.1966115  -0.7276672
H   -0.3602310  -2.4226045  -0.0427511
O    2.9453381   1.0835347   0.6529911
H    3.2987711   0.4912988  -0.0104793
H    3.2897848   1.9439645   0.4145206
O    3.0901434  -0.7028395  -1.3541197
H    2.7748168  -0.0763930  -2.0052612
H    3.7762024  -1.1937395  -1.8059953
O    2.4881874   1.6458388  -2.6045432
H    2.8923112   2.3561891  -2.1066098
H    1.6457958   2.0005771  -2.8880715
O   -0.3011584  -0.1527828  -1.8754328
H   -0.7355540  -0.9431468  -1.5553134
H   -0.9847700   0.3222581  -2.3475160
O    0.4617785   1.3355470   0.0190443
H    0.1754309   0.7255481  -0.6867121
H   -0.0747070   1.2208445   0.8260215
H    1.4137059   1.2359677   0.2090542
49
   Energy =     -928.6507994314  kJ/mol
O   -0.0501161   4.1993069   1.3750357
H   -0.0043446   5.0843304   1.7362691
H    0.7880501   4.0784606   0.9292500
O   -3.3782481   1.5977364   0.9745905
H   -4.1948954   1.8038041   1.4289853
H   -2.7083832   1.6330244   1.6571497
O   -1.1275134   2.5940731  -2.8548680
H   -1.5073811   3.0568991  -2.1083133
H   -1.6538599   2.8736979  -3.6036141
O   -0.9369789   1.8080088   2.1852557
H   -0.5200624   1.2975398   2.8791240
H   -0.6106876   2.6984955   2.3133914
O    4.0989982   1.6159214   0.1528418
H    5.0413373   1.7822878   0.1397811
H    3.9096662   1.2406393  -0.7069070
O    1.6051776   2.8108804  -2.6652007
H    0.6680205   2.8322779  -2.8578924
H    2.0095318   3.2923750  -3.3866658
O   -0.3907574  -1.7234834   0.7695729
H   -0.3119072  -1.4984570   1.6963938
H   -1.3135976  -1.5749343   0.5642671
O    2.1944465   3.8248278  -0.0443112
H    2.8800166   3.2055548   0.2053801
H    1.9576575   3.5735980  -0.9368726
O   -2.0669427   3.6752377  -0.6069872
H   -1.4057091   3.9579969   0.0244149
H   -2.6161655   3.0609035  -0.1203671
O    0.4905878  -0.3513860   3.2364379
H    0.6351225  -0.7121162   4.1109862
H    1.3575697  -0.3498392   2.8312329
O   -2.8475545  -0.8177844  -0.3296120
H   -3.2165205  -0.0488129   0.1044367
H   -3.6093418  -1.3372923  -0.5858210
O    2.4630804  -0.2240106   1.2742697
H    2.5577785  -0.9792814   0.6942269
H    3.2375337   0.3106365   1.1004141
O    1.9505775  -2.0125704  -0.6908003
H    2.2355050  -2.8915827  -0.9398084
H    1.0463440  -2.1270862  -0.3990826
O    3.0102284   0.4338951  -2.0014155
H    2.5076814  -0.3671896  -1.8545784
H    2.3791840   1.0475693  -2.3769658
O   -0.6242047   0.1008697  -1.7857740
H   -1.4381376  -0.2980196  -1.4787695
H   -0.9067475   0.8539654  -2.3042985
O    0.5593556   1.1258125   0.1882390
H    0.0888637   0.6528305  -0.5238782
H   -0.0518713   1.3929388   0.9004405
H    1.3000152   0.5949705   0.5372601
49
   Energy =     -928.5234674311  kJ/mol
O    0.9076104   2.3060094  -1.8203879
H    1.6739285   2.7505755  -2.1822839
H    0.2051709   2.4938163  -2.4426085
O   -1.6705738   2.2983268  -2.8930488
H   -2.2067935   1.6867462  -3.3973194
H   -2.2139172   3.0817436  -2.8100592
O    0.9718255  -0.4858536   1.2158821
H    1.8424837  -0.7768519   1.4862996
H    0.9642681  -0.6020923   0.2659965
O   -3.2829587   4.3058433  -1.9972162
H   -3.4028288   4.2122299  -1.0523782
H   -3.3411032   5.2480782  -2.1542636
O   -1.5652371   3.0142159   2.6558294
H   -1.3200826   3.5681203   3.3967346
H   -0.7443261   2.8619945   2.1880849
O   -3.0845259   0.6002137   2.6486936
H   -2.5070857  -0.1629392   2.6521226
H   -2.5079075   1.3382793   2.8452175
O   -3.3263911   0.2406470  -3.6765711
H   -3.9868377   0.2522226  -2.9840917
H   -3.8298884   0.1678460  -4.4871522
O    0.6398307   2.3739156   1.2204666
H    0.7962464   1.4335431   1.3046389
H    0.6480947   2.5350356   0.2771622
O    0.9171550  -0.5091954  -1.4635824
H    0.9900323   0.4116163  -1.7138743
H    0.2010928  -0.8478657  -2.0006193
O   -4.8333635   0.0380229  -1.4597517
H   -4.3065011  -0.5414303  -0.9097506
H   -5.2376423   0.6500990  -0.8451194
O   -1.4574229  -1.5936134  -2.7411873
H   -1.3671862  -2.4131004  -3.2271396
H   -2.0868374  -1.0817188  -3.2487821
O   -3.3713802   3.1960356   0.6221553
H   -2.9002904   3.3763398   1.4354302
H   -4.1638505   2.7373992   0.9005340
O   -5.2470647   1.3202282   1.1736764
H   -6.0834913   1.3536036   1.6374951
H   -4.6561268   0.8696660   1.7766999
O   -1.3517940  -1.6011869   2.0770526
H   -1.2761299  -2.4245607   2.5589052
H   -0.4472308  -1.3308003   1.9205027
O   -2.5426934  -0.9946762  -0.3010971
H   -2.0885302  -1.4741401  -0.9937020
H   -2.1924482  -1.3583628   0.5118676
O   -1.8550018   1.4763879  -0.4886210
H   -1.7384629   1.7448013  -1.4195123
H   -2.4522792   2.0862982  -0.0159110
H   -2.1652744   0.5536387  -0.4219081
49
   Energy =     -928.4522695825  kJ/mol
O   -3.6057152   5.1321309  -0.6667141
H   -4.4251107   5.5640550  -0.9073048
H   -3.7870763   4.1982910  -0.7711286
O   -3.1143815   2.3524588  -1.0016016
H   -2.7347494   2.2062814  -1.8678364
H   -3.3522702   1.4782812  -0.6932612
O    1.0705782   5.6870501  -0.8309572
H    1.0293835   5.9477351   0.0889327
H    1.7580966   6.2372603  -1.2057084
O   -3.1221162   0.0437127   0.4007074
H   -2.9888672   0.3202781   1.3071331
H   -3.7217751  -0.6995666   0.4623220
O   -2.1688613   3.5709337   3.9116037
H   -2.5414515   3.7651179   4.7714411
H   -2.4177290   4.3181716   3.3679570
O    0.5778547   6.0093243   1.8541121
H    0.7590439   5.1867040   2.3083340
H    0.9888259   6.6799816   2.3992476
O    0.5818234   1.2174390  -2.4132695
H    1.1808827   0.8391661  -3.0566114
H   -0.1076278   1.6243548  -2.9376050
O   -2.0201766   5.2393065   1.6691072
H   -2.5883080   5.5941291   0.9856022
H   -1.2632154   5.8247525   1.6797821
O   -1.2807967   5.1177179  -2.3810499
H   -2.0360195   5.3293907  -1.8327029
H   -0.5245506   5.4013506  -1.8677317
O   -0.2624647  -0.1003396  -0.0161201
H   -1.2103084  -0.2313896  -0.0325339
H   -0.0417854   0.1674212  -0.9080035
O   -1.6079432   2.6225999  -3.2900711
H   -1.9451022   2.6403505  -4.1855374
H   -1.4217303   3.5387693  -3.0855971
O   -2.4004863   0.8545224   2.8542555
H   -1.4458068   0.7903516   2.8363509
H   -2.5756600   1.7320100   3.1936387
O    0.4101482   0.9159318   2.4361462
H    0.3546527   0.6112222   1.5306499
H    0.9956292   0.2914291   2.8640009
O    0.6249771   3.6744969   3.1268133
H   -0.2080995   3.5566873   3.5828347
H    0.8185909   2.8142990   2.7547589
O    1.0268832   2.9738815  -0.3048456
H    1.0468992   2.3894374  -1.0623914
H    1.2319501   3.8374900  -0.6625876
O   -1.2923835   2.9698592   0.6721566
H   -1.9625847   2.7064470   0.0136508
H   -0.3988142   2.9886597   0.2805369
H   -1.5170769   3.8255255   1.0839014
49
   Energy =     -928.3905644880  kJ/mol
O    0.4758919   2.9737027  -0.5204468
H    1.2671790   3.4522647  -0.7668094
H    0.7683989   2.3542622   0.1478229
O   -2.0560823   4.4637272  -0.2936114
H   -1.1739347   4.0981443  -0.2302401
H   -2.5066536   3.8962352  -0.9187430
O   -0.1418515  -1.2108899  -0.7286103
H    0.4810916  -1.7143587  -1.2523587
H   -0.4651011  -0.5351650  -1.3242249
O   -3.5262957   4.6959926   1.9493474
H   -3.7471780   5.6140598   2.1049587
H   -2.9902927   4.7092016   1.1566447
O   -0.3055518   0.8398409   3.8642146
H    0.2278002   0.8417338   4.6588110
H   -0.8480585   1.6248029   3.9375108
O   -2.2422144  -2.2719561   0.7069354
H   -2.3846772  -3.2145744   0.6231111
H   -1.4929432  -2.0911563   0.1397006
O   -5.4287937   1.5341610  -0.9186608
H   -6.2906413   1.4442124  -1.3248371
H   -5.5917642   2.0320757  -0.1178033
O    0.2793942   0.7301405   1.1292381
H    0.3622895  -0.1116131   0.6815435
H    0.3954017   0.5214581   2.0559770
O   -0.8991764   0.9731687  -2.0542736
H   -1.7771653   1.3371872  -2.1659759
H   -0.3769936   1.7035144  -1.7229558
O   -5.5715353   2.7310071   1.4494895
H   -5.3688099   2.1029925   2.1425633
H   -4.9805688   3.4661166   1.6114278
O   -3.2227831   2.6042171  -2.1345586
H   -3.4294852   2.9824311  -2.9890056
H   -4.0603981   2.2754689  -1.8087105
O   -2.4548605   2.6525954   3.3918181
H   -3.2529062   2.2316283   3.7108181
H   -2.7235504   3.5460882   3.1789153
O   -4.6015981   1.0368706   3.6067756
H   -5.1573876   0.7686789   4.3382280
H   -4.1212135   0.2445557   3.3673617
O   -2.6097949  -0.8454084   3.2395909
H   -1.7625752  -0.5345352   3.5580686
H   -2.3944890  -1.4124955   2.4993835
O   -3.9331327  -0.1355777   0.6377919
H   -3.5606000  -0.9809829   0.3880706
H   -4.4729633   0.1191140  -0.1102497
O   -2.1539168   1.5949357   1.0928436
H   -2.3053716   2.0339975   1.9510229
H   -1.2475828   1.2384973   1.0320492
H   -2.8196347   0.9009619   0.9272974
49
   Energy =     -928.3416836448  kJ/mol
O    0.8936418   2.8865840  -2.2114658
H    1.4848972   3.3429572  -2.8097900
H    1.3009365   2.9839400  -1.3509520
O    1.0808014   2.9111589   0.6042420
H    1.6160484   2.6254141   1.3443176
H    0.5370286   3.6143535   0.9587553
O   -3.7051346   2.0628336  -1.5679972
H   -3.0568308   2.7575653  -1.6815811
H   -4.5355624   2.4659802  -1.8204133
O    2.0825310   1.3786194   2.6476908
H    2.8780707   1.4462235   3.1753247
H    2.0678217   0.4688071   2.3512513
O    0.9141081  -2.0131499  -0.6008974
H   -0.0288636  -2.1406585  -0.4989305
H    0.9988810  -1.4601762  -1.3773540
O   -2.7473213  -0.3600163  -2.3972171
H   -3.2069815  -0.7558782  -3.1373909
H   -3.2209644   0.4542255  -2.2283273
O   -2.3557167   3.1049584   2.8007373
H   -2.9805062   3.3959333   3.4646822
H   -1.7197864   2.5780254   3.2842511
O   -0.0808194   0.2013211  -2.2091775
H    0.2051279   1.0333624  -2.5857312
H   -0.9614769   0.0693604  -2.5597200
O   -1.7412521   3.8675887  -1.5601241
H   -1.5645640   4.2074790  -0.6831365
H   -0.8802547   3.6286209  -1.9028034
O   -0.6086485   1.4521212   3.7866274
H   -0.8573015   0.5785241   3.4852125
H    0.3203096   1.5257287   3.5687513
O   -0.9433995   4.6389186   1.1017660
H   -1.4967077   4.2566088   1.7826041
H   -0.8893047   5.5668469   1.3295248
O    1.6671233  -1.2454834   1.8763525
H    1.5245408  -1.4619375   0.9551201
H    2.2188683  -1.9541995   2.2067313
O   -1.0880213  -1.0289257   2.7027159
H   -1.6018203  -1.1149098   1.8999279
H   -0.2001083  -1.2782377   2.4471671
O   -1.8994267  -1.9560703  -0.1296785
H   -2.3835256  -1.5030590  -0.8198092
H   -2.3897445  -2.7648976   0.0160543
O   -2.7869493   1.1500310   0.8754366
H   -3.2846985   1.5175660   0.1453578
H   -2.8367359   1.8171805   1.5597495
O   -0.3632819   0.8410041   0.2487169
H   -1.3014238   0.9755892   0.4810149
H   -0.2665927   0.5353380  -0.6729149
H    0.1615032   1.6473699   0.4116908
49
   Energy =     -928.2052645568  kJ/mol
O    4.8457455  -0.6766831  -1.8489224
H    4.3708047  -0.0823267  -2.4294593
H    5.7611078  -0.4089358  -1.9281340
O    3.0052187  -3.2073013   1.0149258
H    3.5618232  -3.7428306   1.5799489
H    3.3136361  -3.3934206   0.1283088
O    1.3162391   1.0260189   0.6629589
H    2.1693457   0.6023101   0.7553236
H    1.2011563   1.5139424   1.4781508
O    3.4768019  -2.9662491  -1.6665662
H    3.3822550  -3.6179058  -2.3610125
H    4.2355468  -2.4450469  -1.9283021
O    1.4915556   0.3242168  -5.3965091
H    1.5716926   0.6585690  -6.2896148
H    1.3340334  -0.6135220  -5.5046017
O    1.1576849   2.0663377  -1.8712133
H    1.0628095   3.0176712  -1.9138114
H    1.2234320   1.8733964  -0.9361720
O   -0.1742458  -4.0126840  -1.9642018
H   -0.8063089  -3.3507281  -2.2437762
H   -0.1520355  -3.9355953  -1.0105691
O    3.4014456   1.0288651  -3.3290760
H    2.7182859   1.4235338  -2.7874297
H    2.9443511   0.7389934  -4.1183099
O    3.5964108  -0.3570711   0.7204695
H    3.4532524  -1.2747098   0.9513292
H    4.0866814  -0.3899307  -0.1007530
O    2.0153182  -4.4867636  -3.4678715
H    2.1228294  -5.3795912  -3.7952117
H    1.2487214  -4.5312893  -2.8967339
O    0.2319336  -3.4331453   0.8152839
H   -0.2163636  -3.8327387   1.5604054
H    1.1603525  -3.4739557   1.0438100
O    0.7584713  -2.2014080  -4.5903849
H    1.1218782  -3.0864893  -4.5699447
H   -0.1792937  -2.3236251  -4.4437184
O   -1.6535585  -2.0059655  -3.4095644
H   -2.5751086  -2.0778051  -3.6574269
H   -1.5177820  -1.0706773  -3.2590586
O   -0.6943726   0.5506335  -3.4797330
H   -0.2814821   1.0652671  -2.7865339
H   -0.1107771   0.6492015  -4.2317648
O   -0.1537013  -1.0138537  -0.4875128
H    0.1872806  -0.2835733   0.0285038
H   -0.1408434  -1.7587368   0.1131828
O    1.5893801  -1.3221816  -2.2841712
H    2.3003756  -1.9282615  -2.0025008
H    1.2252481  -1.5816508  -3.1515058
H    0.8875495  -1.2609364  -1.6089909
49
   Energy =     -928.1484813451  kJ/mol
O    3.6064832   2.1145181  -0.2923285
H    3.4327751   2.4662795  -1.1652206
H    4.4598210   2.4759105  -0.0534531
O    2.3902561   2.3109604  -2.8445706
H    2.0294392   2.9280697  -3.4808398
H    2.6182917   1.5388075  -3.3619012
O    1.0332679  -1.7989754   0.3030471
H    1.1870675  -2.7174065   0.5236856
H    1.8835403  -1.4787951   0.0024268
O    0.6049085   3.8795598  -4.2468072
H    0.0163725   4.2775562  -3.6056555
H    0.7091786   4.5477017  -4.9239818
O   -1.2344443   4.0323174   0.6241936
H   -1.0938110   4.3688841  -0.2605642
H   -0.3547584   3.8512176   0.9546583
O   -0.3341126   0.1028285   1.7594284
H    0.1091759  -0.6816420   1.4370115
H   -0.6407649  -0.1370537   2.6336550
O    0.3173570  -0.9014345  -4.3075024
H   -0.1316351  -0.0964262  -4.5648327
H    0.0158023  -1.5561059  -4.9370431
O    1.0510018   2.2979801   0.9850728
H    2.0027661   2.2075914   0.9423427
H    0.7608036   1.5417300   1.4947022
O    3.1894628  -0.6862285  -0.8323384
H    3.4505928   0.1979182  -0.5755370
H    3.1196087  -0.6483041  -1.7860330
O   -0.8963608   1.4269595  -4.5920270
H   -1.5282849   1.5798528  -3.8897829
H   -0.4008119   2.2435499  -4.6508702
O    2.8641050  -0.2228711  -3.6814084
H    3.5407573  -0.5383219  -4.2801434
H    2.0476934  -0.5758372  -4.0345914
O   -1.2404596   4.5562666  -2.2995435
H   -1.7852562   5.3333947  -2.4225064
H   -1.8475330   3.8215307  -2.3860092
O   -2.6238531   2.2043788  -2.4979577
H   -2.5284729   1.8268164  -1.6237721
H   -3.5597655   2.1389888  -2.6867523
O   -2.4362435   1.5718335   0.0933176
H   -1.9254164   0.8897688   0.5288572
H   -2.0980029   2.3915754   0.4531339
O   -0.4895385  -0.5977742  -1.6563778
H   -0.2636159  -0.9215781  -2.5281353
H   -0.0371147  -1.1898061  -1.0558262
O    0.3462332   1.7718823  -1.4076359
H    0.0456726   0.8475791  -1.4943107
H    0.5433819   1.9949027  -0.4783460
H    1.1118433   1.9513740  -1.9853985
49
   Energy =     -927.6184456694  kJ/mol
O   -2.4836421   1.0284628  -4.5352521
H   -3.1592419   1.3686813  -3.9490206
H   -2.6887443   1.4137588  -5.3869160
O   -0.6393325   1.7000212  -2.5414705
H   -0.9220759   1.6450999  -3.4540992
H    0.3017042   1.5284871  -2.5710889
O   -5.3983206  -0.1321872  -0.9243147
H   -6.3038042  -0.0268592  -0.6330129
H   -5.3713613  -1.0064360  -1.3126618
O    1.7150797   0.5980827  -1.9590516
H    2.6257076   0.8905567  -1.9917155
H    1.5190772   0.5275636  -1.0249952
O   -0.8516921  -3.4572317  -3.6549429
H   -0.5440931  -4.1452887  -4.2446985
H   -0.0516336  -3.0497371  -3.3237242
O   -4.7417559  -2.5603974  -2.0703200
H   -5.3816339  -3.2064050  -2.3687855
H   -4.2611867  -2.3156983  -2.8609064
O   -1.5465618   1.8254435   1.3662519
H   -1.7197391   2.5269869   0.7387985
H   -1.5255632   2.2639012   2.2166431
O   -2.7384219  -1.6034301  -3.6565313
H   -2.6892693  -0.8785492  -4.2794142
H   -2.0923257  -2.2350378  -3.9719400
O   -4.0833234   1.8374775  -2.5356383
H   -4.6103955   1.2182120  -2.0311024
H   -3.6277507   2.3588115  -1.8749450
O    0.7445720   0.2130676   0.5033872
H    0.4043853  -0.6791034   0.5678470
H    0.0554547   0.7603730   0.8794529
O   -2.1391682   3.2941830  -0.9084755
H   -2.1367143   4.2479456  -0.9871022
H   -1.4547750   3.0020615  -1.5102415
O    1.1816964  -2.2741301  -2.3882071
H    1.4334359  -1.3530052  -2.4515118
H    0.9566728  -2.3985629  -1.4663980
O    0.0871478  -2.5119684   0.2190724
H   -0.7738737  -2.8269173  -0.0553368
H    0.3815950  -3.1521055   0.8666654
O   -2.1022490  -3.6236295  -1.0367581
H   -3.0252913  -3.3931361  -1.1402805
H   -1.7967103  -3.7961587  -1.9271126
O   -2.9948187  -0.3288209   0.4346691
H   -2.7073478   0.4420116   0.9235750
H   -3.9080517  -0.1463573   0.2142968
O   -1.5722966  -0.5295171  -1.6255076
H   -2.0266914  -0.9899555  -2.3560605
H   -1.2121392   0.3291950  -1.9172019
H   -2.1595023  -0.4238056  -0.8533676
49
   Energy =     -927.0446546524  kJ/mol
O   -0.6180970   4.4633547  -3.1585469
H    0.1430157   3.8896305  -3.2445663
H   -0.7008080   4.8822669  -4.0150064
O   -2.4352652   2.0838347  -2.7975097
H   -1.7087683   1.4637822  -2.8574128
H   -2.0258507   2.9432993  -2.8952421
O    3.1215745   2.6877975  -0.6882150
H    4.0550479   2.5009451  -0.7860155
H    3.0912753   3.5059100  -0.1926092
O   -3.9049244   1.4144317  -0.6445734
H   -4.7826199   1.1516547  -0.9210695
H   -3.4621861   1.6630199  -1.4557688
O   -1.8175423   5.7587549   1.2977625
H   -2.4703202   5.0605200   1.2508539
H   -2.2960922   6.5117515   1.6439379
O    2.3181940   4.8709100   0.7930858
H    2.8833919   5.5745321   1.1113915
H    1.7048099   5.3052736   0.2006844
O    0.0507387  -0.9031003  -0.4420684
H   -0.7883593  -0.8316687   0.0125341
H    0.3217714  -1.8105239  -0.3043187
O    0.0617181   5.3344350  -0.7016886
H   -0.6403996   5.7924024  -0.2400092
H   -0.1694837   5.4115337  -1.6271359
O    1.3883595   2.6951533  -3.0232199
H    1.0062868   1.8213301  -2.9438178
H    2.0392136   2.7369878  -2.3228700
O   -2.1675624  -0.3005534   0.8702271
H   -1.9532949   0.2776089   1.6021213
H   -2.8126237   0.1880691   0.3593502
O   -0.1704904   0.3446392  -2.8845089
H   -0.1288980  -0.2693195  -3.6174318
H   -0.1010010  -0.2067300  -2.1053975
O   -2.8476615   3.1702385   1.1031207
H   -3.4953882   2.6678262   0.6092753
H   -2.7095054   2.6630763   1.9028398
O   -1.5855668   1.6678196   2.9619186
H   -0.8127532   2.2319038   2.9414434
H   -1.6856605   1.4313471   3.8838261
O    0.0680054   3.8588088   2.5213498
H    0.9401514   4.0357237   2.1693360
H   -0.4287536   4.6573772   2.3442336
O    1.0985641   1.3853875   0.7080518
H    0.9146101   0.5117194   0.3634994
H    1.9235429   1.6378423   0.2938926
O   -0.6810293   2.8945306  -0.2631172
H   -1.4953492   2.9382444   0.2727539
H   -0.3455904   3.7868014  -0.4717300
H    0.0023002   2.3521237   0.1739653
49
   Energy =     -926.0188513452  kJ/mol
O   -0.7720790   2.1279674  -1.2383811
H   -1.6490469   2.1493622  -0.8558620
H   -0.9191964   1.9420511  -2.1655503
O   -1.7619624  -0.2412617   1.9481818
H   -2.0113096  -1.1636442   1.8944435
H   -1.5887906  -0.0932853   2.8776794
O   -5.0080925   0.2346881  -1.2024992
H   -4.5037631   0.8317464  -0.6502091
H   -5.9132158   0.3463348  -0.9124336
O    0.1838784  -0.1029050  -0.0426849
H   -0.3096220  -0.1359208   0.7765944
H    0.0691976   0.7940922  -0.3558873
O   -0.4029697  -1.1129826  -5.3985590
H    0.2241583  -1.6153250  -4.8787380
H    0.0030311  -1.0428517  -6.2623276
O   -4.2118279  -0.0355356  -3.9016486
H   -4.8541555   0.2582912  -4.5473515
H   -4.6231449   0.1421481  -3.0560139
O   -0.4921371  -3.8171446  -0.1722897
H    0.3428848  -3.3758202  -0.3266347
H   -0.8159120  -4.0307989  -1.0471456
O   -1.5399180   0.6142647  -3.6585392
H   -1.0675239   0.2518058  -4.4077512
H   -2.4618641   0.5679945  -3.9109784
O   -3.1804649   1.6180832   0.3651595
H   -2.7941111   0.9997235   0.9850089
H   -3.4423880   2.3649961   0.9030894
O    1.7629692  -2.1965542  -0.9335466
H    2.6728640  -2.3758321  -0.6973219
H    1.5692765  -1.3550896  -0.5209068
O   -2.3776506  -2.8181290   1.3736625
H   -2.6822169  -3.4767645   1.9975936
H   -1.6424226  -3.2348553   0.9246299
O    1.0229699  -2.6753187  -3.7440958
H    0.3768161  -3.3329170  -3.4873838
H    1.3940450  -2.3679691  -2.9172398
O   -1.1837077  -4.2472216  -2.8763146
H   -1.8538837  -3.7118746  -3.3007190
H   -1.3537014  -5.1359652  -3.1879046
O   -2.6985544  -2.5780897  -4.4415854
H   -3.3593266  -1.9202143  -4.2261063
H   -2.0531311  -2.1065063  -4.9677880
O   -3.4592987  -2.0797733  -1.0652782
H   -4.1266396  -1.3970169  -0.9993163
H   -3.3454797  -2.3915562  -0.1676770
O   -1.2321446  -1.1836134  -1.8893946
H   -0.6892451  -0.8263581  -1.1615110
H   -2.0893943  -1.5157241  -1.5622692
H   -1.3545619  -0.5233756  -2.5974099
49
   Energy =     -925.9034593160  kJ/mol
O    2.5188792   4.6211492  -0.8055285
H    1.7161607   4.5064662  -0.2972548
H    3.2244984   4.4667463  -0.1777447
O    2.1424041   3.0226077  -2.9919273
H    1.5561467   3.4982237  -3.5800964
H    2.4640772   3.6880736  -2.3840352
O    1.0048342  -2.0114271  -0.0539760
H    1.0249089  -2.9662642   0.0071330
H    1.9097233  -1.7640347  -0.2432486
O    0.1068917   4.4205802  -4.2617274
H   -0.3968736   4.8121396  -3.5484582
H    0.1939023   5.1218034  -4.9071471
O   -0.1087727   4.4272796   0.2949052
H   -0.2596257   4.9611170   1.0747208
H   -0.4972244   3.5785910   0.5062915
O    0.0431531  -0.1185496   1.7775436
H    0.2332260  -0.9213223   1.2924874
H   -0.2427140  -0.4209233   2.6393449
O    0.6811510  -0.3769418  -4.5267825
H    0.1408645   0.3898051  -4.7166272
H    0.5929531  -0.9305976  -5.3023710
O    2.1813908   1.3670971   0.7844792
H    1.5969602   0.9246697   1.3997434
H    2.7711911   0.6791150   0.4767982
O    3.3340750  -0.7282810  -0.6741411
H    4.2239239  -1.0761965  -0.6195970
H    3.2611340  -0.3950271  -1.5682735
O   -0.9263766   1.7653150  -4.4716529
H   -0.6376668   2.6676014  -4.6072156
H   -1.4706298   1.8031068  -3.6853886
O    3.0543862   0.2995549  -3.1358011
H    3.0480369   1.2518141  -3.2307393
H    2.3416853  -0.0024363  -3.6985710
O   -1.4469592   4.9984381  -2.0252180
H   -0.9660985   4.9456525  -1.1994832
H   -1.9727120   5.7941775  -1.9462616
O   -2.4125957   2.3597144  -2.0424979
H   -2.3229078   3.3122227  -2.0656363
H   -3.3505104   2.2042966  -2.1520998
O   -1.4855689   2.1441179   0.7083828
H   -1.1029651   1.3184893   1.0046983
H   -1.8341632   1.9486143  -0.1611640
O   -0.3000236  -0.4532544  -1.9757891
H   -0.0136117  -0.6712836  -2.8625150
H    0.0584215  -1.1522509  -1.4291885
O    0.7510115   1.7473540  -1.2749959
H    1.2772116   1.6230769  -0.4626818
H    1.2767041   2.1774634  -1.9755947
H    0.3715331   0.9032103  -1.5841936
49
   Energy =     -925.6497560796  kJ/mol
O   -2.3473230   2.0035759  -0.9684401
H   -3.0378180   2.5695023  -0.6237733
H   -2.0075279   1.5446902  -0.2004462
O   -0.9287105  -1.7762969  -2.0821608
H   -0.6360470  -2.0332474  -1.2079893
H   -0.6684130  -2.5044308  -2.6460025
O   -1.6092729   1.3399130  -5.4471839
H   -2.3107437   1.4619431  -6.0866356
H   -2.0537975   1.0241203  -4.6607208
O   -0.9963455   0.8151404   0.9666156
H   -0.7454755  -0.1035409   0.8720626
H   -0.1657459   1.2902002   0.9831596
O    1.4408397   2.1918635   0.3012784
H    1.1355941   2.5647477  -0.5255431
H    1.8849454   2.9161913   0.7416993
O    0.3559753   3.1756651  -4.7145610
H   -0.3710805   2.6984335  -5.1139244
H    0.3550514   4.0258666  -5.1538875
O    2.5970753  -2.8627596  -3.1539579
H    3.0466403  -2.0184773  -3.1234637
H    3.3020268  -3.5085528  -3.1969197
O    0.0574970   2.4161950  -2.1050246
H    0.0878612   2.9493639  -2.8991658
H   -0.8493052   2.4820714  -1.8063253
O   -2.6291076   0.3319337  -3.1806234
H   -2.6954793   0.8851583  -2.4025562
H   -2.3396129  -0.5171563  -2.8473214
O    0.1633326  -1.7358716   0.3712155
H    1.0472082  -1.4147165   0.1938043
H    0.2820383  -2.4057248   1.0443106
O    0.2128446  -2.9264659  -4.4353738
H    1.1052687  -3.0598893  -4.1165814
H    0.0028059  -3.7332346  -4.9053304
O    2.4255717  -0.4291737  -0.2095769
H    2.8290666  -0.4143122  -1.0772302
H    2.2655954   0.4915946  -0.0035560
O    3.6943736  -0.3057626  -2.8196597
H    3.3771917   0.3475060  -3.4429471
H    4.6422065  -0.1755476  -2.7971176
O    2.7600985   1.3708801  -4.8062103
H    2.3051222   0.7805877  -5.4065458
H    2.1836271   2.1314128  -4.7346429
O    0.5618631  -0.3086014  -5.4468427
H    0.3653889  -1.2451986  -5.4527423
H   -0.2596010   0.1104962  -5.7025870
O    0.6301498   0.0432062  -2.8949901
H    0.3467047   0.9348579  -2.6178589
H    0.0546758  -0.6463006  -2.5134202
H    0.6731321  -0.0289467  -3.8671692
49
   Energy =     -925.4310299881  kJ/mol
O   -0.0824754   4.3137950   1.2226816
H    0.7499831   4.1278301   0.7887677
H    0.0608081   5.1480113   1.6692286
O   -3.1958964   1.5818187   0.9923996
H   -3.0817879   2.2330810   0.3005269
H   -3.2134149   0.7430847   0.5318892
O   -1.1931138   2.9179065  -2.9395736
H   -1.5844725   3.4081923  -2.2168639
H   -1.7348999   3.1350304  -3.6979774
O   -0.8743599   1.6990828   2.2324362
H   -0.7033422   2.6397118   2.2751129
H   -1.7777863   1.6332318   1.9236714
O    4.1103485   1.6077685   0.2147019
H    5.0328235   1.7537174   0.4234842
H    3.8234015   0.9469647   0.8446630
O    1.6117578   2.8977487  -2.9359230
H    2.0193327   3.3640254  -3.6655256
H    0.6714459   2.9818236  -3.0927550
O   -0.5966189  -1.8812830   0.8958148
H   -0.2748353  -1.5521331   1.7348422
H    0.1811195  -1.9214279   0.3396111
O    1.9659270   3.1467601  -0.2400473
H    2.8468925   2.8502368  -0.0123958
H    1.9846687   3.2462127  -1.1916823
O   -2.2097083   3.9141047  -0.5679086
H   -2.8199765   4.6509301  -0.5452726
H   -1.5069879   4.1660962   0.0308698
O    0.5419688  -0.4903301   3.1618887
H   -0.0164887   0.2854395   3.2083427
H    0.5336309  -0.8455333   4.0504900
O   -2.7294103  -0.8515068  -0.3331034
H   -2.0765853  -1.3311878   0.1763835
H   -3.3904351  -1.5072642  -0.5541909
O    3.0785067  -0.3690944   1.6905639
H    2.7514906  -0.9779016   1.0285477
H    2.3537594  -0.2743851   2.3083201
O    1.9040447  -1.7950734  -0.4614349
H    2.2664095  -2.5998806  -0.8313380
H    2.0662973  -1.1295522  -1.1297214
O    2.7983443   0.2954238  -2.0184175
H    3.4184333   0.7577886  -1.4548931
H    2.3588824   0.9883887  -2.5108849
O   -0.7875225   0.3850240  -1.8114631
H   -1.1118487   1.1429270  -2.2975154
H   -1.5778083  -0.0667688  -1.5161954
O    0.5527785   1.0519026   0.2196000
H    0.0174028   0.8027867  -0.5572524
H    1.1412321   1.8038118   0.0182532
H   -0.0113052   1.2404343   0.9931962
49
   Energy =     -925.4082956120  kJ/mol
O   -2.6160785   3.7239906  -0.1029093
H   -2.7100289   2.8654690  -0.5151778
H   -3.4467754   4.1660510  -0.2771979
O   -1.8029915   1.3516749  -1.2269278
H   -1.3213734   1.4930913  -2.0417264
H   -1.9384243   0.4050463  -1.1894649
O    1.9468380   5.0356729   0.1753821
H    1.1949108   5.0247722  -0.4165115
H    2.5066327   5.7353318  -0.1607108
O   -1.4772008  -1.2562103  -0.8825274
H   -0.6295544  -1.2744591  -1.3263898
H   -1.2660153  -1.3768172   0.0430567
O   -0.6655514   0.9439950   3.7296743
H   -1.1413726   1.7216149   3.4385511
H   -1.0286841   0.7499353   4.5935763
O    1.0780384   4.7363665   2.7423580
H    1.1857815   5.5049380   3.3023049
H    1.4533955   4.9974811   1.9016574
O    1.0665894  -0.4850751  -2.0481446
H    1.5455492  -0.5576533  -1.2228076
H    1.5293068  -1.0714046  -2.6464435
O   -1.1318664   3.2726876   2.2657765
H   -1.7813854   3.6680277   1.6846719
H   -0.5145261   3.9798405   2.4519941
O   -0.1154833   4.4606625  -1.4036076
H   -0.9988452   4.3211989  -1.0629128
H    0.0574658   3.6903452  -1.9444875
O    2.0224479  -0.9742811   0.4150634
H    2.6271007  -0.4372243   0.9267432
H    1.2782271  -1.1200812   0.9987834
O    0.1978461   2.0126157  -2.9441040
H    0.2921751   2.0702611  -3.8946987
H    0.7578430   1.2788346  -2.6914778
O   -0.4329150  -1.2967303   1.8682029
H   -0.5844840  -0.5685748   2.4704218
H   -0.5597072  -2.0804376   2.4025977
O    3.5807244   0.9785152   1.7352897
H    4.4953041   0.8728818   1.9965117
H    3.1489718   1.3342487   2.5117526
O    2.0204335   2.1104176   3.6167554
H    1.7892470   3.0157443   3.4099038
H    1.1804327   1.6753942   3.7616849
O    2.2007715   2.2745950  -0.2363591
H    2.8400094   1.8714709   0.3507671
H    2.3370443   3.2158063  -0.1295783
O   -0.0735236   1.6188877   0.6139099
H   -0.4192310   2.2562083   1.2669753
H   -0.7062301   1.4808549  -0.1160319
H    0.8004283   1.8940882   0.2782638
49
   Energy =     -924.7596315143  kJ/mol
O   -1.4231327   3.5163627   1.4373350
H   -1.8474525   4.1088091   2.0576666
H   -1.1176129   2.7854363   1.9742294
O   -2.5566451  -0.3712848   1.1810935
H   -2.7921928   0.3627439   0.6140217
H   -3.3704054  -0.5976931   1.6309652
O   -2.0077327   1.6511299  -2.9737762
H   -1.4266314   2.3514190  -3.2700324
H   -2.6714671   1.5837406  -3.6599006
O   -0.7568087   1.2456836   2.7422387
H   -1.3267125   0.5974711   2.3288606
H    0.1019500   0.8245368   2.7741782
O    3.1105908   3.5730331  -0.3632272
H    3.3238616   2.8156500   0.1815091
H    3.8434704   4.1749122  -0.2348515
O    0.0536930   3.4415961  -3.2750764
H    0.0681189   3.8658444  -2.4173721
H    0.1029154   4.1639279  -3.9009080
O    1.4399505  -1.9857339   0.5463044
H    1.9171046  -1.7412851  -0.2464250
H    0.5530251  -2.1782571   0.2427433
O    0.3500285   3.7820630  -0.5620440
H   -0.1988608   4.0331574   0.1806022
H    1.2324827   4.0543533  -0.3110781
O   -3.0266552   1.8295066  -0.2750900
H   -2.5774275   2.5415043   0.1799978
H   -2.7109359   1.8841875  -1.1768564
O    1.7359224  -0.3160739   2.6509926
H    1.5676273  -1.0450543   2.0542384
H    1.9704867  -0.7335327   3.4795811
O   -1.2276590  -2.1363914  -0.4149837
H   -1.8001613  -1.6477372   0.1760403
H   -1.7058878  -2.9448001  -0.5983521
O    3.0201686   0.9804363   0.6449108
H    2.9099996   0.5494930   1.4922607
H    3.3710416   0.2983424   0.0726457
O    3.1548531  -0.7267857  -1.4595026
H    3.8224586  -1.2000735  -1.9556404
H    2.8195537  -0.0724359  -2.0720808
O    2.4040547   1.7392828  -2.5438129
H    1.6914294   2.1408366  -3.0405734
H    2.7936792   2.4638160  -2.0548387
O   -0.1440574  -0.2321375  -2.0835379
H   -0.8284635   0.2550535  -2.5418877
H   -0.6050856  -0.9612216  -1.6691218
O    0.5823173   1.2414529  -0.1631622
H    0.3639057   0.6969989  -0.9429390
H    1.4935997   1.0733518   0.1426024
H    0.4373635   2.1898740  -0.3411266
49
   Energy =     -924.7279838751  kJ/mol
O   -2.9506045   2.4372458  -0.4265711
H   -2.3424304   2.1773809  -1.1182689
H   -3.8108522   2.4230588  -0.8456462
O   -0.7170755   1.5663306  -1.7019823
H   -0.1845386   1.8904806  -2.4280556
H   -0.8134317   0.6299427  -1.8744485
O    3.1848307   4.6352338   0.6034180
H    2.4322182   4.7716591   0.0282539
H    3.8109132   5.3107996   0.3436436
O   -1.1139773  -1.0610615  -1.3908648
H   -1.5840880  -1.7733804  -1.8238187
H   -1.5743386  -0.9394449  -0.5607273
O   -0.4672107   0.3542528   3.0087273
H   -0.5080394   1.3047644   3.1122262
H   -0.6750683   0.0092233   3.8768293
O    2.0279576   4.2276480   3.1114616
H    2.2162152   4.8632441   3.8016992
H    2.5378709   4.5308460   2.3605218
O    3.0334932   0.8732910  -2.2866940
H    2.5570754   0.1111541  -1.9580231
H    3.7560516   0.5040859  -2.7940877
O   -1.6481006   4.6810745   0.4642891
H   -2.2868328   4.0462578   0.1404369
H   -2.1524446   5.4839448   0.5942421
O    0.9123778   4.2886539  -0.8019616
H    0.9016646   4.0372452  -1.7252872
H    0.0231804   4.5959626  -0.6266319
O    1.7151942  -1.0605900  -1.0749728
H    1.8477323  -1.0470115  -0.1272912
H    0.7762384  -1.2101488  -1.1838091
O    1.2226812   2.7155394  -3.2142740
H    1.2859067   2.9018469  -4.1508333
H    1.9407259   2.1068654  -3.0417078
O   -2.2877592  -0.1906823   0.8572598
H   -2.6349093   0.6839473   0.6830153
H   -1.7225461  -0.0767118   1.6210636
O    2.0587866  -0.7682107   1.7023437
H    2.7270548  -0.0910605   1.8059610
H    1.2932286  -0.4218868   2.1604178
O   -0.2847593   3.1152665   2.3360747
H    0.4487570   3.6238745   2.6812168
H   -0.8442539   3.7621128   1.9066485
O    3.1765431   1.8428638   0.3037436
H    3.3900739   1.6124180  -0.6002202
H    3.4121556   2.7674540   0.3777100
O    0.6534924   1.6206712   0.5098030
H    0.2996230   2.2542935   1.1620950
H    0.1822731   1.6884195  -0.3419881
H    1.6157104   1.7327989   0.3925447
49
   Energy =     -924.4392222166  kJ/mol
O    2.4949447   2.7106949  -1.1338173
H    3.3927431   3.0081714  -1.2798207
H    2.5905606   1.8469424  -0.7330175
O    0.1033767   2.4891659  -2.8073958
H   -0.3909892   3.2957554  -2.9518500
H    0.9894515   2.7848361  -2.5993048
O   -0.8550448  -2.2072515   0.7101881
H   -1.1116128  -3.0945666   0.9605800
H   -0.2518942  -2.3296761  -0.0226644
O   -1.5605309   4.6833524  -2.7938848
H   -1.4519927   5.1623735  -1.9725386
H   -1.7090490   5.3635255  -3.4505113
O    0.9614885   3.9754345   0.9910160
H    1.5504546   3.6431042   0.3138699
H    0.3720576   4.5689911   0.5261364
O    0.6027059  -0.2861141   2.3892633
H   -0.0046338  -0.9676255   2.1019794
H    0.0534656   0.4875332   2.5143880
O   -3.2002242   0.0351417  -2.8706167
H   -3.9419277  -0.2852551  -3.3835232
H   -3.3825292   0.9655657  -2.7405117
O    1.7724265   0.2860528   0.0614678
H    1.7046650  -0.5364998  -0.4229564
H    1.6200547   0.0404714   0.9737857
O    0.8707918  -1.8537365  -1.4403462
H    0.4014361  -1.3849823  -2.1301476
H    1.3790865  -2.5183045  -1.9049288
O   -3.3193102   2.5738893  -1.9705613
H   -3.2166526   2.6836941  -1.0254393
H   -2.8813335   3.3357038  -2.3495947
O   -0.4332889  -0.3516512  -3.2672988
H   -0.1505248   0.5468666  -3.4362999
H   -1.3891934  -0.3059159  -3.2648201
O   -1.2699650   5.4185507  -0.1650717
H   -1.4303891   6.2877502   0.2018175
H   -1.9127753   4.8544566   0.2643978
O   -2.7851482   3.3502870   0.8058048
H   -3.6009105   3.3764423   1.3055037
H   -2.1781433   2.8632146   1.3627220
O   -0.6949332   2.3239362   2.3767959
H   -0.0278083   2.8473912   1.9331853
H   -0.6945996   2.6479696   3.2772699
O   -2.3973279  -0.1170678  -0.2575615
H   -2.7911715  -0.3203982  -1.1057332
H   -2.0706423  -0.9575427   0.0629531
O   -0.4243000   1.4291011  -0.5110928
H   -0.3317102   1.8301313  -1.3958456
H   -1.1774472   0.8094444  -0.4797793
H    0.4034511   0.9955112  -0.2299994
49
   Energy =     -923.4620627461  kJ/mol
O    2.6416059  -1.8922195   6.1409117
H    3.1534496  -1.3243302   6.7165583
H    3.2638033  -2.1808351   5.4735118
O    0.3253320  -1.3567154   4.8156289
H   -0.0850280  -2.2086188   4.6682631
H    0.9743814  -1.5182258   5.5000999
O    2.2135407   2.1773770   0.4429502
H    1.9285541   2.5626378   1.2713269
H    2.0546170   2.8615099  -0.2070934
O   -0.4969900  -3.8393595   4.0177539
H   -0.9178508  -4.5354757   4.5218864
H    0.3449302  -4.2098194   3.7535927
O    4.1042368  -3.0109443   3.9699897
H    4.3179863  -2.5430407   3.1630024
H    4.8817913  -3.5371473   4.1553829
O    4.6413859   0.9018179   1.0668312
H    3.9591313   1.4290115   0.6515641
H    5.4579512   1.2204127   0.6826832
O   -1.6545283  -0.2722878   1.3521355
H   -1.6880217  -1.2259481   1.4246711
H   -2.4710902  -0.0362787   0.9123882
O    3.5666311   0.9162185   3.6539330
H    4.1787488   1.0149303   2.9249480
H    3.0158548   1.6977302   3.6122653
O    1.5002076   2.7144602   3.0119872
H    1.3209978   3.5707532   3.3999273
H    0.7342203   2.1854448   3.2339274
O   -1.1633773  -2.8851573   1.4865681
H   -1.1155044  -3.2883309   2.3531767
H   -0.3384771  -3.1246388   1.0646207
O   -0.5498698   1.0862029   3.6030062
H   -1.0666873   0.6741529   2.9109326
H   -0.4318306   0.3973577   4.2567724
O    1.8548950  -4.3465948   2.8920646
H    2.6231668  -4.0075264   3.3510225
H    1.8772810  -3.9172330   2.0370801
O    1.7455294  -2.8608084   0.2906294
H    1.8002519  -3.2844242  -0.5657621
H    1.4552932  -1.9692035   0.0991749
O    4.4136342  -1.9882542   1.4293728
H    4.4970628  -1.0669487   1.1842464
H    3.6479772  -2.2969489   0.9452983
O    0.9284169  -0.2622938   0.6442513
H    1.2817674   0.5875154   0.3819178
H   -0.0138364  -0.1157516   0.7250932
O    1.9443570  -0.8839201   2.9354989
H    2.6032066  -0.2226191   3.2197237
H    1.2928395  -1.0607645   3.6400815
H    1.5057473  -0.6138509   2.1067228
49
   Energy =     -922.6144827108  kJ/mol
O    1.1918573   6.0865162   2.5707713
H    1.3164514   6.9620778   2.9364480
H    1.7745427   6.0581863   1.8121368
O   -1.5755904   2.7869891   3.3480803
H   -1.3287654   1.9136180   3.0445155
H   -2.2838481   2.6325722   3.9728824
O   -1.6617265   4.7003517  -0.9158372
H   -2.4774045   5.0319467  -1.2907578
H   -1.6742071   5.0034282  -0.0081808
O    1.0141628   3.4493957   3.5637242
H    1.1324700   4.3977160   3.6141554
H    0.0872183   3.3125497   3.7583990
O    4.4806359   3.5651450  -0.5664851
H    5.4126919   3.6705440  -0.7562585
H    4.4390883   2.8101324   0.0200990
O    0.8694140   5.0183240  -2.0145333
H    0.8605386   5.5679335  -2.7979246
H   -0.0452822   4.9838253  -1.7352631
O   -0.2921717  -0.3467246  -0.0753173
H   -0.6974757  -1.1543585  -0.3904481
H    0.5781973  -0.3439539  -0.4731885
O    2.4631761   5.2109944   0.1952749
H    3.3351093   4.9117836  -0.0617403
H    2.0069350   5.3600546  -0.6326601
O   -1.4369392   5.1744324   1.6992029
H   -1.5620033   4.3823229   2.2214794
H   -0.6236553   5.5545344   2.0307796
O    2.4815353   1.0937942   3.3816505
H    2.9416832   0.6098323   4.0671401
H    2.2220977   1.9143901   3.8001785
O   -0.2747936   0.5570051   2.5860441
H    0.6373122   0.5148452   2.8726394
H   -0.2790372   0.1209005   1.7341955
O    4.0609381   1.3275714   0.8911808
H    3.4682209   0.8234577   0.3340391
H    3.6359298   1.3351650   1.7485964
O    2.2336617   0.1667932  -1.0066475
H    2.6795957  -0.4550055  -1.5814175
H    2.1827652   0.9733612  -1.5191987
O    2.4357046   2.5110300  -2.3218225
H    3.1894544   2.9511409  -1.9293751
H    1.7350813   3.1622310  -2.2915671
O   -0.4064980   2.3263445  -0.5436162
H   -1.1673015   2.8946636  -0.6621180
H   -0.7773427   1.4561790  -0.3982287
O    1.4356334   3.0465684   1.0346352
H    1.1924139   3.1462419   1.9743666
H    0.6642801   2.7920820   0.4938614
H    1.8586744   3.8556276   0.6901862
