34
   Energy =     -700.0525931875  kJ/mol
O    0.1595880  -0.6990793  -2.4699670
H    0.1563807  -0.5914471  -1.5190430
H    1.0344781  -0.4206872  -2.7399973
O   -3.9552424  -0.7183114   2.2608273
H   -4.7300648  -0.4008830   2.7242285
H   -3.5611590   0.0687092   1.8851304
O   -2.4469535   1.1248829   0.8113474
H   -2.2029556   1.9779647   1.1699108
H   -2.8939230   1.3287568  -0.0099351
O   -2.1614824   0.6526659  -3.4971464
H   -2.5826846  -0.1228153  -3.8673744
H   -1.3047529   0.3432992  -3.2036191
O   -3.4167576  -1.8632626  -3.9488055
H   -2.7040304  -2.4681800  -3.7439981
H   -3.7960826  -2.2046956  -4.7583654
O   -0.3910525  -0.6738149   0.2459036
H    0.2533461  -0.6459673   0.9528875
H   -1.0346612  -0.0058760   0.4814390
O   -3.7612731   1.3521948  -1.5293147
H   -3.1576027   1.2298108  -2.2617459
H   -4.2577027   2.1382489  -1.7563120
O   -1.7615817  -3.1416596  -0.1363996
H   -1.2339644  -2.3745435   0.0849693
H   -1.5932144  -3.2882449  -1.0669997
O   -1.1432537  -3.0948193  -2.9074537
H   -0.6608077  -3.8325818  -3.2800173
H   -0.5123366  -2.3752897  -2.8989669
O   -4.9950197  -1.1844807  -1.7039247
H   -4.5739010  -1.5173319  -2.4962128
H   -4.7084336  -0.2733297  -1.6445657
O   -4.1474127  -2.4177713   0.3261231
H   -4.5086984  -1.9674939  -0.4605843
H   -3.2537115  -2.7697055   0.1540007
H   -4.1529914  -1.8298581   1.1049123
34
   Energy =     -699.0221967942  kJ/mol
O    4.6062298  -2.0343624  -0.8098323
H    5.1160970  -1.4275430  -1.3461690
H    5.2522120  -2.6501093  -0.4642689
O    1.3359443   1.8615046  -2.3990684
H    0.8347114   2.6757717  -2.4388908
H    1.3325956   1.5334796  -3.2980899
O    5.4074121  -0.0433905  -2.5360355
H    6.2953499   0.2864222  -2.6725684
H    4.9432211   0.6825150  -2.1195752
O   -0.6132543  -1.1322975  -4.3689410
H    0.0771903  -0.6080098  -4.7742310
H   -0.9396640  -1.6875630  -5.0767462
O    1.5493013   0.5592115  -4.8974362
H    1.6032566   1.0979454  -5.6865533
H    2.3847464   0.0934037  -4.8673385
O    3.9438313   1.7131458  -1.2589766
H    3.1169005   1.9236132  -1.6922666
H    3.6857198   1.2601393  -0.4564712
O    2.7436641  -2.9164056  -2.7586788
H    3.3394402  -2.7831714  -2.0216912
H    3.0952692  -2.3617028  -3.4547606
O    3.8177776  -0.9712984  -4.5348314
H    4.4690806  -0.5757841  -3.9558460
H    4.3218628  -1.2804734  -5.2872675
O    0.5741164  -0.1930147  -0.6024883
H    0.7290978   0.5737372  -1.1537809
H    1.3591949  -0.2607091  -0.0594226
O    3.0827050  -0.2086017   0.6672149
H    3.6313937  -0.9400770   0.3848394
H    3.1635792  -0.2021295   1.6207708
O    0.3947456  -2.1245875  -2.2071493
H    1.2859300  -2.4703546  -2.4031624
H    0.4293801  -1.4125660  -1.5408074
H   -0.0571071  -1.8281121  -3.0196252
34
   Energy =     -698.5004657575  kJ/mol
O    3.4694311   2.3104528   0.1682810
H    3.7462978   3.0895863   0.6500974
H    2.5767488   2.5078649  -0.1145584
O    0.0181879  -2.4491211   2.5861003
H    0.3605415  -3.0003327   1.8826722
H   -0.1289801  -3.0527983   3.3139510
O    1.4722558  -0.0609920   2.9028193
H    1.0560304  -0.9227150   2.9092319
H    0.7944708   0.5304245   2.5761922
O    0.8697867  -3.4845012   0.1309463
H    0.1648801  -3.1772393  -0.4387449
H    0.9762241  -4.4081278  -0.0958491
O   -0.9736547  -1.9503199  -1.2218207
H   -1.6941163  -2.2610215  -1.7697723
H   -1.4022640  -1.5628964  -0.4588997
O    2.8869631  -1.6368971  -0.6032049
H    2.3296398  -1.1478368  -1.2082354
H    2.3428925  -2.3693940  -0.3146105
O    0.9172365  -0.1787488  -2.0634605
H    0.1633150  -0.7465894  -1.9053129
H    1.0118686  -0.1652155  -3.0156752
O   -1.8601350  -0.9598784   1.0372341
H   -1.4273845  -1.4879616   1.7078356
H   -1.5653283  -0.0657117   1.2087167
O   -0.5276212   1.4860737   1.6369524
H   -0.1662112   1.8886425   0.8475397
H   -0.9810460   2.2002305   2.0844311
O    0.7933004   2.2378972  -0.7124524
H    0.4471406   2.9256165  -1.2808420
H    0.7858856   1.4506240  -1.2565086
O    3.4039088  -0.0235682   1.2788802
H    3.5170295   0.8725421   0.9095896
H    2.6842832  -0.0473587   1.9374838
H    3.2607069  -0.6822872   0.5733533
34
   Energy =     -697.0837173528  kJ/mol
O    0.3629844  -2.6176254   1.1112425
H   -0.3236973  -2.9438979   1.6925048
H    0.9878608  -2.1884175   1.6953327
O    4.7820437  -1.7168038  -1.0178286
H    4.4982352  -1.0051968  -0.4443135
H    4.3103770  -1.5673834  -1.8370083
O    3.5691573   0.3250503   0.5689010
H    4.1151521   1.0729129   0.8106499
H    2.9634069   0.6718883  -0.0857906
O   -0.2381163  -1.1551001  -1.2646414
H    0.2994153  -0.3639276  -1.2337035
H   -0.1620240  -1.5313067  -0.3879831
O    1.7038879  -4.3852777  -0.6614636
H    1.1733123  -3.9006453  -0.0294255
H    1.4943562  -3.9870020  -1.5060488
O    1.8677487   0.8309080  -1.5151857
H    1.6525584   1.6929867  -1.8706638
H    2.2825251   0.3680202  -2.2428852
O    2.4370719  -1.2892355   2.5089033
H    2.2053900  -0.7947111   3.2947916
H    2.7906734  -0.6334256   1.9082948
O    3.0700921  -1.0294757  -3.1525763
H    3.4325247  -0.9144260  -4.0307889
H    2.3959751  -1.7006408  -3.2572423
O    1.0320155  -2.8043088  -2.8977016
H    0.4133302  -2.2405780  -2.4337108
H    0.5189691  -3.1907967  -3.6071110
O    4.0121012  -3.5996034   2.5817381
H    4.8074684  -3.5901994   3.1138601
H    3.6078600  -2.7466127   2.7393679
O    4.0818139  -3.9278431   0.0188650
H    4.1331362  -3.8737793   0.9918135
H    3.1819268  -4.1631183  -0.2761511
H    4.3868039  -3.1003445  -0.3987626
34
   Energy =     -696.2102309490  kJ/mol
O    3.2496624   2.5322805  -1.8475104
H    3.0469446   2.8380774  -0.9636298
H    3.7667537   1.7381572  -1.7139587
O   -0.4199818  -0.0406311  -0.2004281
H   -0.2144919  -0.1739174  -1.1255551
H    0.1892835  -0.6129116   0.2655569
O    1.6785957  -1.6475027   0.7507070
H    1.5431363  -2.4275723   1.2882881
H    2.0408347  -1.9814464  -0.0697293
O    4.5602743   0.0867430  -1.2109367
H    5.4683354  -0.0793756  -1.4632871
H    4.0741407  -0.6608933  -1.5581618
O   -0.5496645   3.7471620  -1.7856063
H   -1.4420103   3.8783212  -2.1055557
H   -0.1036055   3.2910833  -2.4989609
O    2.6456041  -1.8514031  -1.8670568
H    2.8294532  -2.6462198  -2.3673739
H    1.9513277  -1.4134309  -2.3590039
O    2.3865705   2.7907970   0.8932580
H    2.7860474   1.9785115   1.2038409
H    2.6016527   3.4365049   1.5660523
O    0.5193711  -0.3810300  -2.8517730
H   -0.0891216  -0.7271725  -3.5042859
H    0.7382491   0.4950358  -3.1687153
O    1.1329819   2.2248050  -3.3753754
H    1.9356989   2.3654939  -2.8736748
H    1.3423340   2.5368372  -4.2555224
O    3.4851883   0.4773592   1.3908523
H    2.8703593  -0.2560131   1.3921356
H    4.0474010   0.3177992   0.6330207
O   -0.0887359   2.4013273   0.3439982
H   -0.2353825   1.4530176   0.1668286
H    0.8299166   2.5714443   0.6256421
H   -0.3298541   2.9475979  -0.4277765
34
   Energy =     -695.6503233987  kJ/mol
O   -0.7139128   0.1477320   0.3296436
H   -1.0160003   0.7857227  -0.3165470
H   -0.0495750   0.6150091   0.8357647
O   -2.6393223  -0.5215313  -3.3955279
H   -2.3749942   0.2598949  -2.9103938
H   -3.4351529  -0.8194498  -2.9553579
O   -4.5537780   1.1839739  -0.4456623
H   -4.9319116   0.4790629  -0.9709877
H   -5.2803623   1.7888686  -0.2972412
O   -1.8507711  -4.2563442  -0.3451985
H   -2.6553479  -3.8305342  -0.0499135
H   -1.6861820  -4.9369649   0.3071182
O    0.0962156  -2.2506938  -0.9083920
H   -0.4681143  -2.8906473  -0.4749839
H   -0.0997630  -1.4225733  -0.4706020
O   -4.0844530  -2.7598559   0.2575736
H   -4.7496400  -3.1778520   0.8040686
H   -3.7776897  -2.0178550   0.7783251
O   -3.2445347  -0.5591645   1.4403168
H   -2.3318721  -0.3537093   1.2386083
H   -3.7449275   0.1496939   1.0366115
O   -4.9249205  -1.1734901  -1.8535625
H   -5.6801808  -1.5013691  -2.3413418
H   -4.7469841  -1.8518183  -1.2023631
O   -2.1855352  -4.5781151  -3.0941075
H   -1.8990358  -5.3830477  -3.5252140
H   -2.0892426  -4.7592162  -2.1593447
O   -2.0953148   1.6091234  -1.5925404
H   -2.9690897   1.7163392  -1.2172092
H   -1.8758055   2.4733141  -1.9401628
O   -0.8958238  -2.3513215  -3.2310865
H   -0.4175069  -2.2770714  -2.3838053
H   -1.3151699  -3.2273059  -3.3258807
H   -1.5481730  -1.6329743  -3.3340598
34
   Energy =     -695.1676205224  kJ/mol
O    0.4598631   0.1789030   4.3788803
H    1.2696821   0.2501130   4.8838294
H   -0.1981766  -0.0939002   5.0179527
O    4.4102232   0.3479217   1.1790496
H    4.1945000   0.9950280   1.8502934
H    3.9767325   0.6686665   0.3884423
O    3.4130188   2.1257421   3.0684849
H    3.7742181   2.9995340   2.9205867
H    2.5027791   2.1904196   2.7801590
O    0.7525988   2.2394869   2.4347744
H    0.3887154   1.8284729   3.2186797
H    0.4825025   1.6675405   1.7165985
O    0.9270440  -1.5057674   2.1275129
H    0.6873891  -0.9223476   1.4077642
H    0.6987920  -1.0175170   2.9183124
O    2.3201540   4.0119860   1.0477516
H    2.2500185   4.9272532   0.7771627
H    1.5009731   3.8349202   1.5097491
O    3.0920855   0.6133137   5.3124763
H    3.3389671   1.2836297   4.6756268
H    3.2658652   1.0152224   6.1634295
O    2.7106954   1.7998482  -0.6199669
H    2.9778375   2.0027775  -1.5162404
H    2.6385228   2.6528526  -0.1921516
O    0.4016356   0.5556113   0.2511001
H    1.1275460   0.8836203  -0.2792917
H   -0.3417353   0.5272175  -0.3509337
O    4.1432364  -1.8761112   4.6078000
H    3.9568185  -1.0116385   4.9735683
H    5.0529186  -2.0481139   4.8501728
O    3.4400176  -1.7884549   2.1290145
H    3.8481500  -1.0090319   1.7069800
H    3.7583849  -1.9034456   3.0442222
H    2.4659748  -1.7401706   2.0959249
34
   Energy =     -694.1507821930  kJ/mol
O    0.2978397   0.1227433   0.2936481
H    1.2540512   0.1489130   0.3223868
H    0.0780741  -0.7951674   0.4517439
O    2.0608431   0.8599078   5.7513937
H    2.3332654   1.3269246   4.9617529
H    2.8774800   0.6763397   6.2153529
O    2.3566765   2.0294985   3.2110947
H    1.4481831   2.1756874   2.9481884
H    2.7683860   2.8905284   3.1405677
O   -2.2165213   1.1954324   0.1819067
H   -1.4145590   0.9390607  -0.2730451
H   -2.7727112   1.5664023  -0.5028454
O   -2.8245022  -0.9594199   1.8406476
H   -3.7410001  -1.2348183   1.8468602
H   -2.8004369  -0.2194100   1.2343000
O    2.8628728  -0.1270796   1.4956763
H    3.7580341  -0.2691576   1.1885095
H    2.9194005   0.6530246   2.0471228
O   -0.2449636   1.8172527   2.3822403
H   -0.1394208   1.2166001   1.6447253
H   -0.8415605   2.4919705   2.0586982
O    1.5284047  -2.1624032   2.9755528
H    2.0593525  -1.5317074   2.4895810
H    0.8225629  -2.3964282   2.3731651
O   -0.5832935  -2.3898626   1.0933755
H   -0.7148335  -3.1647621   0.5474091
H   -1.4654805  -2.1309307   1.3589909
O   -1.5925029   0.1439113   4.1716651
H   -2.1401598  -0.3561658   3.5668130
H   -1.2060711   0.8330432   3.6316475
O    0.4851970  -1.0355995   4.9923197
H    0.8935886  -1.5078988   4.2424294
H    1.0928447  -0.3691052   5.3647915
H   -0.3671503  -0.6349160   4.7370897
34
   Energy =     -693.9258342067  kJ/mol
O    4.3524573   1.1840704   1.6573792
H    5.1480384   1.7132972   1.7104921
H    4.3996345   0.7655115   0.7980573
O   -0.3408579  -0.7939113   1.7196851
H   -0.7161410  -0.6463690   0.8517882
H    0.5062636  -1.2047628   1.5481117
O    2.1639249  -1.8494918   1.1772264
H    2.6983064  -1.3072178   0.5973760
H    2.6423532  -1.8581832   2.0060099
O    3.6412639  -0.2036087  -0.5784636
H    4.1105086  -0.6690850  -1.2705565
H    2.9659932   0.2939808  -1.0391864
O    1.8547754   2.5418494   1.2672953
H    1.6568035   2.2290006   0.3848079
H    2.7393838   2.2215521   1.4425922
O    0.9429851  -2.8995717  -1.0820567
H    1.3384819  -2.9582302  -0.2125783
H    0.6456714  -3.7893915  -1.2709391
O    3.6616397  -0.8604396   3.4351894
H    4.0690059  -0.1549015   2.9330737
H    4.3909944  -1.2876191   3.8839773
O   -0.5148145  -0.6124604  -1.1001100
H   -0.1239840  -1.4747104  -1.2402087
H   -1.3059470  -0.6172630  -1.6385684
O    1.4674012   1.2803052  -1.2743763
H    0.7169042   0.6879202  -1.3154314
H    1.3733811   1.8404219  -2.0446235
O    1.7988435   0.6295924   4.8997046
H    2.4355215  -0.0043835   4.5702098
H    1.3959504   0.1962542   5.6518657
O    0.3312446   1.3245724   2.8972893
H    0.8260279   1.0976476   3.7071536
H    0.8743783   1.8595640   2.2882118
H   -0.0127055   0.5249833   2.4562211
34
   Energy =     -693.8341664698  kJ/mol
O    2.2516057   1.8113752   4.2986928
H    2.7401703   2.2772919   4.9769829
H    2.9164650   1.3137896   3.8230648
O    0.0717440  -0.7969507   0.7029950
H    0.8852423  -1.2243265   0.9702435
H    0.2954175  -0.3412054  -0.1082495
O    2.6833273  -1.7269097   1.2217176
H    3.1329349  -1.6156842   0.3842613
H    2.8395804  -2.6409215   1.4584004
O    4.5182228   1.6311795   0.1839710
H    5.3250559   2.1354326   0.0810128
H    3.8185097   2.2583567   0.0025830
O    0.7079746   2.9518825   2.2544136
H    1.3653011   2.7810625   2.9286492
H    1.2017389   2.9605894   1.4346744
O    3.6940030  -0.6192313  -1.1408694
H    4.1944040   0.1227494  -0.8018787
H    4.2722165  -1.0231400  -1.7876910
O    3.9015385   0.4059231   2.7371777
H    4.2035703   0.8801336   1.9627408
H    3.4981505  -0.3892068   2.3894740
O    1.2295194   0.5729037  -1.5339370
H    2.0478900   0.0891213  -1.6438250
H    0.7977280   0.5105928  -2.3857145
O    2.0949336   2.8816798  -0.2643148
H    1.9588969   3.7043843  -0.7338920
H    1.6825251   2.2185985  -0.8175721
O    0.2601288  -0.0513177   4.7381800
H   -0.2274705  -0.0313173   5.5614042
H    0.9738357   0.5731239   4.8668127
O   -0.6553607   0.8285620   2.5108407
H   -0.2242096   1.6935735   2.3764920
H   -0.4083781   0.1966106   1.8095400
H   -0.4603416   0.4690325   3.3967818
34
   Energy =     -693.7280656617  kJ/mol
O   -1.5677084   3.9912950   1.9444019
H   -1.7370715   3.0596186   1.8060312
H   -1.0402198   4.0233694   2.7422605
O   -0.5124100   1.0816167  -0.9537577
H    0.4100446   1.2025360  -0.7294649
H   -0.5261760   0.2930001  -1.4957406
O    0.1415219   3.7566898   4.1495677
H    1.0460894   3.9691902   3.9205429
H   -0.0124803   4.2192370   4.9730874
O    2.7043678   3.8805211   2.9702223
H    3.4699038   4.2092532   3.4411161
H    2.8518161   2.9374670   2.9012360
O    2.2509736   4.5008283   0.3431011
H    2.4974403   4.4292556   1.2650462
H    2.8483101   5.1573595  -0.0146796
O    2.6118962   1.2472644   2.4739926
H    1.7942473   0.9919679   2.9007539
H    3.2384132   0.5714282   2.7320104
O   -0.9552606   3.5436310  -2.0923827
H   -1.8133074   3.6751816  -2.4952490
H   -0.9467234   2.6199454  -1.8422162
O    1.9871223   1.6264326  -0.2489787
H    2.2097867   2.5559675  -0.2962723
H    2.2332022   1.3656023   0.6383000
O   -1.7372635   1.2352016   1.5169971
H   -1.4057854   1.0409973   0.6404937
H   -2.5659054   0.7595036   1.5709915
O    0.2349484   0.9347873   3.5604870
H   -0.4488925   0.8663942   2.8945025
H    0.0740238   1.7777841   3.9839383
O   -0.3111889   4.8834932  -0.0219927
H   -0.5888368   4.4263791  -0.8381692
H   -0.8090555   4.5600157   0.7523953
H    0.6514324   4.8060017   0.1177960
34
   Energy =     -693.0037427091  kJ/mol
O    1.4476246  -0.5736545  -0.3703051
H    2.3015331  -0.7391354   0.0288284
H    0.9834459  -1.4074371  -0.2982222
O   -3.4281822  -0.4562260  -2.0013806
H   -3.4424075  -0.9885343  -2.7965515
H   -3.3882375  -1.0923321  -1.2875006
O   -3.0935828  -2.6475195  -0.2473259
H   -3.5454788  -2.7473883   0.5903300
H   -3.3843368  -3.3962880  -0.7675749
O   -0.5120235  -2.6480970  -4.2933432
H   -0.4035799  -3.4612167  -3.8004664
H   -0.0250263  -2.7923979  -5.1044303
O    0.5545753  -0.2699876  -3.0875155
H    0.2350668  -1.1309229  -3.3568777
H    1.0861376  -0.4435387  -2.3108735
O   -0.6552878  -4.8031534  -2.5616498
H   -0.2695395  -5.6778403  -2.6060614
H   -1.5960316  -4.9595736  -2.4817439
O   -0.3065779  -2.5348906  -0.8408990
H   -1.1814450  -2.5280474  -0.4530691
H   -0.2248713  -3.4039038  -1.2333162
O   -3.4132962  -4.4690742  -2.3482826
H   -4.1017042  -5.1237905  -2.4635748
H   -3.5520955  -3.8467453  -3.0619301
O   -3.2431152  -2.3645424  -4.1116947
H   -2.3242495  -2.3996375  -4.3768464
H   -3.7229538  -2.2222207  -4.9273850
O   -0.5021105   1.2225283   0.4270177
H   -0.2431134   2.0625060   0.8054477
H    0.3129637   0.7245373   0.3677707
O   -1.3469511   0.9976003  -1.9916737
H   -0.6262122   0.5643468  -2.4866610
H   -2.1568410   0.4533134  -1.9956442
H   -1.0707936   1.2156261  -1.0815158
34
   Energy =     -692.7387888973  kJ/mol
O   -0.0067359   0.8259279   3.0627064
H    0.7414905   0.9749565   2.4849531
H    0.2883434   1.1301210   3.9207542
O    3.2459317  -1.9684973   2.8786518
H    2.8857007  -1.8870557   1.9957859
H    3.5403450  -1.0852427   3.1000865
O    3.7804260   0.8028804   3.3878267
H    4.6885122   1.1044750   3.4043013
H    3.4288423   1.1450125   2.5661298
O   -1.5653970   0.7784083   0.7665704
H   -1.3798390   1.0198884   1.6738228
H   -2.4502711   1.1062080   0.6072079
O   -0.7531282  -1.8467233   3.2812595
H   -0.8371861  -2.1293492   2.3708156
H   -0.5716893  -0.9087327   3.2255377
O    2.1389294   1.2029132   1.2589846
H    1.9881926   1.9115150   0.6336741
H    2.1306169   0.4075292   0.7268694
O    1.8068598   1.2862360   5.2931916
H    1.8789459   2.0973712   5.7958989
H    2.5951042   1.2692765   4.7507578
O    2.0362276  -1.3586492   0.3532825
H    2.4376354  -1.7117805  -0.4404563
H    1.1109137  -1.5909759   0.2779856
O   -0.6738255  -1.7682838   0.4514117
H   -1.1694013  -2.3188704  -0.1544847
H   -1.1067443  -0.9158147   0.4098309
O    1.4920147  -1.1754405   6.5616701
H    2.1250150  -1.3554649   7.2564745
H    1.6871167  -0.2801970   6.2853992
O    1.3391629  -2.6232352   4.4370671
H    1.4149984  -2.1536173   5.2890610
H    0.4916113  -2.4237926   3.9965395
H    2.0966329  -2.4254236   3.8545764
34
   Energy =     -692.0521947099  kJ/mol
O    1.0094861   5.2384198   0.7367575
H    1.3205798   5.8266661   0.0489798
H    1.7516133   5.1553630   1.3352556
O   -0.7679227  -0.2370870   2.9043811
H    0.1037188  -0.6081266   2.7686533
H   -0.7035367   0.2279725   3.7383028
O    0.2060651   1.1938187   5.0997270
H   -0.0431848   1.2135552   6.0234889
H    0.1526616   2.1066183   4.8172445
O    2.7610314   4.3588188   2.6709836
H    3.4944314   4.7729923   3.1253359
H    3.0960498   3.5026554   2.4052806
O    0.8068996   2.4555657   0.1119400
H    1.5613508   2.1578703   0.6199086
H    0.8087075   3.4070194   0.2148186
O    0.2549800   3.4359391   3.6647595
H   -0.3764546   4.1393483   3.5152369
H    1.1078060   3.8428530   3.5132336
O   -1.2624800   5.4690142   2.3320497
H   -1.5573384   6.3528085   2.5507219
H   -0.5566951   5.6012045   1.6994007
O    2.0957975  -0.0592636   3.5680375
H    1.6551442   0.3592461   4.3073111
H    2.6838156  -0.6985249   3.9698222
O    3.0250971   1.7900950   1.7507972
H    3.7729978   1.4053113   1.2942479
H    2.7782117   1.1339909   2.4022773
O   -2.9012501   3.2808735   1.9406941
H   -2.4671072   4.1331984   1.9709178
H   -3.6918887   3.4325394   1.4232588
O   -1.3134790   1.4425183   1.0747929
H   -1.1100249   0.7962532   1.7770276
H   -1.9257736   2.1319718   1.3940651
H   -0.4990818   1.8343967   0.7068608
34
   Energy =     -691.7990007577  kJ/mol
O    0.8146961   1.1501245   1.6394635
H    0.6602192   0.4545233   1.0006153
H    1.1832397   1.8692605   1.1267548
O   -1.4205719  -2.7614655   4.0377149
H   -1.5346238  -2.2104587   4.8118175
H   -2.1828458  -2.5692556   3.4919629
O   -3.5931132  -1.7756312   2.5428435
H   -3.7340173  -0.9551488   3.0148669
H   -4.4338311  -2.2298632   2.5949773
O   -1.3112552   1.8428424   3.4610780
H   -0.7426768   1.7424684   4.2242916
H   -0.7471680   1.6444291   2.7138905
O    1.8821098  -0.2658110   3.8739938
H    1.7405887   0.3969763   3.1983194
H    1.3983131   0.0585392   4.6333284
O   -3.4838091   0.4738418   4.0867692
H   -2.7635365   1.0095811   3.7550434
H   -4.2100047   1.0878667   4.1938421
O   -2.4096275  -1.1105454   0.1067856
H   -2.9306293  -1.3524809  -0.6586395
H   -2.9341374  -1.3968580   0.8542919
O   -2.0159365  -0.8170985   6.0197568
H   -2.6987459  -0.3386963   5.5499123
H   -2.4347582  -1.0950510   6.8341168
O    0.1540537   0.9047502   5.7313854
H    0.4744890   1.3727265   6.5022100
H   -0.5258781   0.3224275   6.0696816
O    0.2127486  -1.3460700   0.4154955
H    0.6241191  -1.7888331  -0.3265196
H   -0.7229734  -1.3615093   0.2154022
O    0.7282354  -2.2394939   2.8191921
H   -0.0985928  -2.4495100   3.2929368
H    0.5545941  -2.0142840   1.8857497
H    1.2239375  -1.5294087   3.2689076
34
   Energy =     -691.6789753710  kJ/mol
O    0.3290810   0.2279121  -2.9092657
H    0.7775863  -0.4491971  -2.4030864
H   -0.0815592   0.7875376  -2.2504447
O    3.8157660   4.7115170  -1.1888133
H    4.5073610   5.3558445  -1.3384451
H    3.1802945   5.1656527  -0.6358323
O    1.9203124   1.0241194   0.6804857
H    2.7047905   1.5310965   0.4721119
H    1.9016300   0.9931658   1.6368037
O    4.2259743   0.4894750  -2.4511216
H    3.7614640  -0.2369274  -2.0358856
H    4.3979580   1.1035198  -1.7375238
O    4.2519349   2.2164705  -0.1940270
H    4.1856586   3.1308080  -0.4687007
H    5.0273505   2.1898453   0.3662167
O    1.7048130   5.4798203   0.2591094
H    1.5205762   6.3185434   0.6815447
H    0.9515789   5.3279030  -0.3113385
O   -0.3877596   1.8578110  -0.6686821
H   -1.1533044   1.6097780  -0.1507322
H    0.3588376   1.6571377  -0.1046128
O    2.1946409  -1.0872331  -1.1663666
H    2.0850901  -0.5957783  -0.3525349
H    2.2337061  -2.0027471  -0.8903967
O    2.1279390   3.9553912  -3.3394663
H    2.8038749   4.2509175  -2.7298547
H    1.3028536   4.1454025  -2.8933934
O   -0.0744070   4.4466541  -1.6323356
H   -0.3466748   3.5980842  -1.2835512
H   -0.8785086   4.8327455  -1.9790420
O    2.3448817   1.4765703  -3.8623089
H    2.2637697   2.4335474  -3.6896782
H    3.1301020   1.1019219  -3.4204343
H    1.5327974   1.0000370  -3.6061434
34
   Energy =     -691.5613838290  kJ/mol
O   -1.7438165  -1.9041968   2.7075861
H   -1.5253636  -2.6639028   2.1681639
H   -2.5329593  -2.1655263   3.1817294
O    2.9633335  -0.4108042   0.9466124
H    3.8253549  -0.0314066   0.7768248
H    2.7739519  -0.9341427   0.1680864
O   -0.6785582  -1.8850700  -1.1330572
H   -1.0106274  -1.1257911  -0.6544375
H   -1.1697843  -1.8846049  -1.9543659
O    0.3648088   1.1882857   4.3593992
H    0.6564997   1.4408929   3.4836382
H    0.9534138   1.6550679   4.9522818
O    0.8655609   1.3789087   1.7438614
H    1.5924951   0.8568231   1.4049739
H    0.0888107   1.0096228   1.3241730
O    2.0524111  -2.2415176  -0.9600918
H    1.1367000  -2.0516592  -1.1632623
H    2.4685882  -2.3574786  -1.8140244
O   -0.9997195  -3.7503503   1.0288139
H   -1.0040065  -3.3110614   0.1786033
H   -0.0955605  -4.0422222   1.1435245
O   -1.4899906   0.0279415   0.7030310
H   -2.2096374   0.6418868   0.5580107
H   -1.7796447  -0.5119325   1.4382099
O    2.4021442  -2.1488932   3.0827534
H    2.7049869  -1.4970256   2.4509257
H    2.2535247  -2.9374892   2.5613325
O    1.8178859  -4.0983921   1.1168377
H    2.0631102  -3.6576772   0.3035194
H    2.2541154  -4.9488892   1.0698298
O    0.3028507  -1.3311122   4.2181887
H   -0.4874621  -1.5859593   3.7057004
H    1.1195159  -1.6599459   3.7973420
H    0.3393783  -0.3659140   4.3569106
34
   Energy =     -691.0812775323  kJ/mol
O   -1.1820902   0.6321537  -2.6768581
H   -0.4562886   0.3849052  -3.2495111
H   -1.7844044  -0.1103547  -2.7186917
O    3.7678693  -0.2427754  -0.4465115
H    4.7200659  -0.2616814  -0.5404028
H    3.4587136  -0.9669848  -0.9903816
O   -2.5075201  -1.9179642  -2.9856341
H   -3.4258104  -1.9123182  -3.2550081
H   -2.0393113  -2.2815058  -3.7369458
O   -1.4004045  -3.4480089  -0.9470634
H   -1.9758874  -2.9693010  -1.5433096
H   -1.9930146  -3.9836002  -0.4199899
O    0.3835159  -1.5712104   0.2813592
H   -0.3303549  -2.1718206   0.0680350
H    1.0524550  -1.7492793  -0.3794457
O    0.5938350  -4.3158478  -2.6725081
H   -0.0744403  -4.2391208  -1.9917935
H    0.8464663  -5.2387844  -2.6577866
O    2.1469731   1.9426958  -0.6465436
H    2.8116900   1.2612420  -0.5484446
H    2.3912629   2.6101892  -0.0057422
O    2.0916702  -1.9542994  -1.8995498
H    1.7655954  -1.4564479  -2.6489965
H    1.9478677  -2.8697120  -2.1386980
O    0.8970742  -0.6444265  -4.1175517
H    1.4319027  -0.1995886  -4.7747648
H    0.4766458  -1.3597251  -4.5944574
O   -0.5748955  -2.9175446  -4.7199605
H   -0.1483952  -3.5760007  -4.1718872
H   -0.7064784  -3.3543090  -5.5612536
O   -0.1264932   0.8165769  -0.3623398
H    0.7154333   1.3069157  -0.4163149
H   -0.5832130   0.8003624  -1.2245055
H    0.0102138  -0.0856004  -0.0165464
34
   Energy =     -691.0491988664  kJ/mol
O   -1.4523845  -3.4244675   1.3347193
H   -1.4111443  -2.9384791   0.5113325
H   -0.5883199  -3.8270855   1.4192322
O   -3.3640364   0.1209996   2.1614481
H   -4.0423847   0.4612835   2.7444590
H   -2.8403655   0.8876699   1.9294206
O    1.3030135  -4.2441679   1.2076101
H    1.8396117  -3.6731200   1.7569897
H    1.5345419  -5.1304275   1.4847201
O    2.6738641  -2.1599827   2.3867730
H    2.9643744  -1.6727223   1.6160380
H    3.4549775  -2.2292453   2.9353310
O    0.4874290  -0.4657909   3.2040222
H    0.4705941  -0.0756564   2.3303158
H    1.2296643  -1.0695243   3.1829483
O    2.9220599  -0.9142054  -0.0855290
H    2.6667081  -1.6225412  -0.6762126
H    3.7125188  -0.5461172  -0.4799109
O   -1.5728746   2.0684964   1.4934505
H   -1.7614757   2.9098758   1.0782860
H   -0.8303711   1.7190673   1.0010693
O    0.3719266   0.3059509   0.5248238
H   -0.0971769  -0.3585177   0.0205672
H    1.2772449   0.2429078   0.2210549
O   -0.7936845  -1.8355968  -0.9209257
H   -0.0539535  -2.2945863  -1.3183902
H   -1.3967505  -1.6783557  -1.6471748
O    1.6504925  -3.1020223  -1.2657157
H    1.6065288  -3.7035623  -0.5227028
H    1.9509194  -3.6435090  -1.9953643
O   -1.7562692  -1.6212375   3.1106053
H   -2.4218319  -0.9706426   2.8174533
H   -1.6815868  -2.3612065   2.4788981
H   -0.8906643  -1.1979804   3.2647714
34
   Energy =     -690.6576373753  kJ/mol
O    0.9753909  -1.5231426  -0.7643909
H    1.4013572  -0.7409542  -0.4142691
H    1.4823990  -1.7430915  -1.5456825
O   -1.1668078   0.3839286   3.0986021
H   -1.7287955   0.7256293   3.7937723
H   -1.2683333   1.0074484   2.3797370
O   -0.9969286   1.5678317   0.5945995
H   -1.3712471   2.3894273   0.2772394
H   -1.3861424   0.8952606   0.0360192
O    0.1273308  -3.2676270   5.4212405
H    0.3794100  -3.9953621   5.9893153
H   -0.7120817  -3.5347930   5.0472616
O   -2.2612313  -3.7256126   4.1653309
H   -2.7693324  -4.5351019   4.1162237
H   -2.3244125  -3.3490590   3.2877964
O   -1.6993253  -0.7733490  -0.6523613
H   -0.8413172  -1.1145213  -0.9039062
H   -2.2394572  -0.8817225  -1.4348981
O    0.6271137  -3.3777133   1.3985629
H   -0.2494218  -3.0230136   1.5459567
H    0.9477850  -2.9118350   0.6265664
O   -1.7806570  -2.1103405   1.9171749
H   -1.6185742  -1.2885379   2.3800150
H   -2.1072702  -1.8418109   1.0586489
O    1.6228788  -0.0351510   3.3715229
H    1.8347719   0.2551853   2.4845858
H    0.6962264   0.1784493   3.4789544
O    1.6744179   0.7938202   0.6058690
H    0.8530608   1.2808008   0.5420445
H    2.3470599   1.4226211   0.3450751
O    1.7047026  -2.5771210   3.5382178
H    1.7491835  -1.6029799   3.5027744
H    1.1620872  -2.8800949   4.2905215
H    1.3812389  -2.9481296   2.6956565
34
   Energy =     -690.4579578072  kJ/mol
O    5.5812609   2.1334073   0.0552663
H    6.3102059   2.6711529   0.3640060
H    5.2043181   2.6330310  -0.6687099
O   -0.1469010  -0.1126734   0.3538899
H   -0.2515644   0.7177060  -0.1101864
H   -0.9133656  -0.1669866   0.9243576
O    3.9304489  -1.3384937  -2.4814225
H    4.0504776  -1.8280403  -3.2949263
H    4.8172654  -1.1009821  -2.2112446
O    3.9049789   3.2235781  -1.8282790
H    3.4592522   2.4012860  -2.0307997
H    4.1267047   3.5930857  -2.6827690
O    3.2270665   2.0640275   1.6810423
H    4.0774866   2.0575688   1.2421856
H    2.7117431   2.7083928   1.1961852
O    2.5747722   0.9576485  -1.7048246
H    2.8237515   0.1540901  -2.1610641
H    1.6388211   1.0529797  -1.8802067
O    3.6879774  -1.8843060   0.3207240
H    4.5554663  -1.4915274   0.2256486
H    3.3902388  -2.0286890  -0.5772496
O    0.0612940   2.1389068  -1.2186850
H    0.5152063   2.8822442  -0.8221193
H   -0.6578815   2.5325256  -1.7123469
O    1.8932188   3.9057076  -0.0691818
H    1.7565539   4.8048146   0.2287787
H    2.5852999   3.9734065  -0.7266708
O    5.9440469  -0.5391213  -0.7187317
H    5.9381036   0.3866166  -0.4761925
H    6.8544642  -0.8111682  -0.6047927
O    2.1584265  -0.2385649   1.5064431
H    1.2795505  -0.1945865   1.0847459
H    2.7418793  -0.8700569   1.0449387
H    2.5681939   0.6450950   1.5649371
34
   Energy =     -690.3325906789  kJ/mol
O   -3.0657807  -3.4727822   4.5802827
H   -3.1537890  -2.5728717   4.2668070
H   -3.9591343  -3.7405318   4.7949471
O    1.6468164  -2.7890129   4.4389839
H    0.9955594  -2.1010708   4.5748187
H    2.1601824  -2.7962669   5.2466064
O    1.2396065  -4.3867576   0.9014790
H    1.6947018  -4.8821772   0.2208183
H    1.8100683  -3.6383321   1.0755015
O   -0.0216518  -0.7165979   4.4359745
H    0.2063275  -0.2559922   3.6286833
H   -0.9738643  -0.8055018   4.4007777
O    0.7140026  -0.0202830   1.7307344
H    1.1066601   0.8020450   1.4384196
H    1.4233794  -0.6597845   1.6701232
O   -1.7933307  -0.9455761   1.0393575
H   -0.9247028  -0.5533147   1.1257745
H   -2.1738560  -0.5192003   0.2717278
O   -2.7934287  -0.8947283   3.6375686
H   -3.3893205  -0.1751440   3.8448429
H   -2.6397367  -0.8154334   2.6963235
O    2.5242821  -2.1353309   1.9557765
H    2.4108527  -2.3451999   2.8825667
H    3.4651480  -1.9917974   1.8556727
O    0.6015219  -5.2565113   3.5884576
H    1.0229413  -5.1946889   2.7314658
H    0.8880348  -4.4709702   4.0539539
O   -1.5359469  -3.7505919   0.6593487
H   -0.5977348  -3.8772831   0.5194964
H   -1.6401155  -2.8030536   0.7440330
O   -1.8123893  -4.9488057   2.8884877
H   -0.9116276  -5.1438891   3.2090441
H   -2.3071041  -4.4051758   3.5302894
H   -1.7920642  -4.5277107   2.0084584
34
   Energy =     -690.2956105308  kJ/mol
O    4.0331957   0.2635131   0.0045410
H    3.7724101  -0.1327852  -0.8265966
H    4.8971753   0.6370032  -0.1683624
O   -2.0614758   0.9817176   1.0512439
H   -2.7039488   1.6908077   1.0347830
H   -1.9869868   0.7041939   0.1384004
O    1.3561448  -2.9625442   1.9264966
H    2.2932272  -2.8010020   2.0343478
H    1.2528459  -3.8985580   2.0969632
O    2.6973972  -0.7131075  -2.2012192
H    2.1436379  -0.0065782  -2.5329089
H    3.0165073  -1.1568019  -2.9868115
O    1.8878636   2.1450557   0.1423020
H    1.4967698   1.9669416  -0.7127841
H    2.6597274   1.5802738   0.1754505
O    0.7523459  -1.2701706  -0.2189934
H    1.4605948  -1.4171414  -0.8455989
H    0.8394869  -1.9833076   0.4132196
O    3.6267943  -1.3845549   2.2515080
H    3.8647105  -0.8735168   1.4781471
H    4.4484961  -1.4920977   2.7301435
O   -1.2949143  -0.0928976  -1.3941864
H   -1.9174544  -0.6102107  -1.9047569
H   -0.7106820  -0.7406281  -1.0005252
O    0.8509065   1.3358291  -2.3904809
H   -0.0074454   0.9440328  -2.2305468
H    0.6916803   1.9951392  -3.0656167
O    1.1806855  -0.4730603   3.3405655
H    2.1079814  -0.5910708   3.1355116
H    0.7707538  -1.2980605   3.0813705
O    0.2831463   1.4910808   2.0025530
H   -0.6136886   1.3199213   1.6582026
H    0.6190396   0.7290385   2.5111324
H    0.8973294   1.7370777   1.2853011
34
   Energy =     -690.1288700154  kJ/mol
O    2.2455204  -0.2522801   0.5229836
H    2.8093021  -0.1214366   1.2851394
H    1.3625573  -0.3181174   0.8861540
O   -0.3761964  -5.8151652  -1.3600987
H   -0.2578267  -6.7640581  -1.3980743
H   -1.1857825  -5.6940088  -0.8643742
O    1.4651284  -4.3123287   0.2855946
H    0.7937902  -4.0252741   0.9042673
H    1.0083422  -4.9137741  -0.3021648
O   -0.8441290  -4.1209080  -3.4949816
H   -0.7990742  -4.4875151  -4.3778296
H   -0.6017819  -4.8472415  -2.9209096
O   -2.9834532  -2.9908249  -2.1959743
H   -2.3859085  -3.3902506  -2.8278372
H   -3.8229638  -2.9482163  -2.6534213
O    0.7783058  -1.8197098  -2.9230637
H    0.0691850  -1.2866191  -2.5641580
H    0.3484196  -2.6204407  -3.2228621
O   -1.4670979  -0.6517064  -1.6561757
H   -2.1667864  -1.2819043  -1.8268740
H   -1.8298370   0.1899827  -1.9315500
O   -2.5891877  -4.7347399  -0.0618723
H   -2.8962846  -4.1188195  -0.7268421
H   -3.3797655  -5.1905526   0.2263512
O   -0.8081892  -3.4772359   1.7311602
H   -1.5471047  -3.8892149   1.2838030
H   -0.9569546  -3.6601964   2.6586545
O   -0.3531701  -0.7158586   1.0198218
H   -0.5717964  -1.5979893   1.3196539
H   -0.8020763  -0.6300911   0.1790017
O    2.3666859  -2.2877392  -0.9859765
H    2.0559783  -3.0731411  -0.4973148
H    1.8081797  -2.1120218  -1.7666043
H    2.4189689  -1.5060321  -0.4042668
34
   Energy =     -690.0643220489  kJ/mol
O    3.0623496   2.1681744  -0.7447465
H    3.7867112   2.7863386  -0.8397447
H    3.1951432   1.5330136  -1.4481581
O   -0.8555670  -0.5332520   0.8935900
H   -0.0241721  -0.9349374   1.1451503
H   -0.9672261  -0.7693080  -0.0270951
O    1.7349757  -1.6108452   1.2240165
H    1.9484194  -1.9456989   0.3532892
H    1.9389350  -2.3345571   1.8160409
O    2.8165557   0.2075835  -2.7738954
H    2.6724665  -0.6590263  -2.3943207
H    3.4863890   0.0681023  -3.4430139
O    0.3511428   2.9297652  -0.9838411
H    0.1479287   2.3926553  -1.7493920
H    1.2974127   2.8403512  -0.8723526
O    1.8924632  -2.1243720  -1.5546401
H    2.1322284  -2.9870378  -1.8925329
H    0.9602563  -2.0393354  -1.7536636
O    2.8107280   0.9838960   1.8905778
H    2.5473909   0.0851029   1.6939165
H    2.9993269   1.3711074   1.0359732
O   -0.6925436  -1.2649460  -1.8861701
H   -0.5891723  -0.4867112  -2.4334509
H   -1.4354250  -1.7308589  -2.2694502
O    0.1852193   1.0305886  -3.1491323
H    1.1126742   0.8259591  -3.2666284
H   -0.0967680   1.3636819  -4.0008267
O    0.9352882   2.5454567   3.0125276
H    0.7526354   2.3950798   3.9398226
H    1.6719361   1.9669645   2.8161916
O   -0.6962580   2.0037881   1.1472892
H   -0.1464045   2.2452403   1.9164105
H   -0.3474016   2.3963480   0.3248650
H   -0.7878741   1.0356270   1.0669383
34
   Energy =     -690.0245160823  kJ/mol
O   -1.7175798   1.6329521   2.1310062
H   -2.0063796   1.0330360   1.4435859
H   -1.0150365   2.1413210   1.7262281
O    2.4853456  -1.0018617   2.1782401
H    2.3511015  -1.1596669   1.2439344
H    3.3700935  -1.3230772   2.3511360
O    0.1772904   0.8210869  -1.2559682
H   -0.7083753   0.5339268  -1.0346391
H    0.1311013   1.0473572  -2.1846875
O    1.0330831   1.7236052   5.1837678
H    1.5527972   1.9593150   4.4155300
H    0.8984325   2.5510038   5.6454302
O    2.2472720   1.8270047   2.8083231
H    2.4171400   0.9194178   2.5567638
H    1.7479215   2.1893230   2.0767318
O    1.6102217  -1.4255311  -0.4031031
H    2.1169682  -1.8534893  -1.0929662
H    1.2565957  -0.6389622  -0.8179637
O   -2.0825410  -0.0828925  -0.0604364
H   -2.9512704  -0.2093441  -0.4414488
H   -1.8105466  -0.9588108   0.2127621
O    0.4757493   2.7433881   0.7536324
H    0.5239126   3.6575987   0.4747947
H    0.4768492   2.2432973  -0.0623084
O    0.1931229  -1.8716830   3.3709322
H    1.0896122  -1.6809124   3.0956782
H    0.2869349  -2.5465264   4.0429715
O   -0.8956167  -2.3299570   0.7073536
H   -0.0440560  -2.2778602   0.2737852
H   -0.6882184  -2.3552227   1.6412694
O   -0.8550823   0.4063903   4.1538091
H   -0.5050303  -0.4696428   3.9043795
H   -0.1824492   0.9370847   4.6208357
H   -1.2057381   0.8822286   3.3774045
34
   Energy =     -689.9860601732  kJ/mol
O   -3.3539026   2.1127934   3.8047831
H   -3.2134566   2.6393981   3.0181361
H   -2.6152702   1.5045181   3.8213568
O   -4.0023977  -1.7110231   0.7497006
H   -4.3918077  -1.0543059   0.1726965
H   -3.0820139  -1.4571948   0.8153971
O   -1.3909063  -0.5544933   0.9765913
H   -1.5102600   0.2114367   0.4153809
H   -0.6751079  -1.0415285   0.5688161
O   -5.9040715   2.2655814   0.9319901
H   -6.6694405   2.8230242   0.7929970
H   -5.1792455   2.8788062   1.0521309
O   -5.7173326   0.8286296   3.4531327
H   -6.0030583   1.2345413   2.6349348
H   -4.9198522   1.3016883   3.6899699
O   -3.4179968   3.4523162   1.2395446
H   -3.1660805   4.3730969   1.1720729
H   -2.8850727   3.0088010   0.5798950
O   -1.3622234   0.0394758   3.7223560
H   -0.4847004   0.1997377   4.0689405
H   -1.2209037  -0.1718444   2.7997381
O   -2.2937310   1.6110525  -0.5692555
H   -3.1214929   1.2516604  -0.8878444
H   -1.8321093   1.8881153  -1.3604526
O   -4.7887754   0.5129398  -0.8523634
H   -5.2788187   0.3394025  -1.6558518
H   -5.3502343   1.1047342  -0.3519690
O   -3.0127520  -1.9941307   4.7176945
H   -3.1684081  -1.9695157   5.6616313
H   -2.3715534  -1.3009465   4.5620946
O   -4.9732034  -1.5381131   3.1055053
H   -4.2863275  -1.7689479   3.7590360
H   -5.3111147  -0.6342561   3.2505714
H   -4.6470324  -1.6524502   2.1929675
34
   Energy =     -689.5609180683  kJ/mol
O   -0.2612230   4.3804918  -0.8378374
H   -1.1207378   4.4022934  -0.4175870
H   -0.3852191   4.8504756  -1.6622108
O   -0.7595547   0.6674542   3.2566730
H    0.1839881   0.5244501   3.3282836
H   -0.9579534   1.3066495   3.9407189
O   -0.8853240   2.7053493   5.2043835
H   -1.4041868   2.6735696   6.0078900
H    0.0171816   2.8086507   5.5054877
O    1.8066901   4.4172637   2.9172273
H    2.2081789   5.2616724   2.7131879
H    2.1620094   3.8178775   2.2612276
O    0.6075121   1.7747311  -0.4900942
H    1.3606657   1.8655346   0.0933145
H    0.4348825   2.6638326  -0.7992040
O    1.8898452   2.9517885   5.2299107
H    2.0027894   3.6183417   4.5525616
H    2.4595544   3.2365942   5.9441714
O   -1.0812694   4.6094765   3.0984614
H   -1.1549967   4.0600798   3.8785760
H   -0.1457924   4.6154296   2.8967225
O    2.0831358   0.7000447   3.6330163
H    2.1723851   1.3214212   4.3553576
H    2.5144952  -0.0949433   3.9457051
O    2.6796601   2.2366035   1.4178327
H    3.5617888   2.1594887   1.0548541
H    2.6453544   1.5742888   2.1077701
O   -2.4136878   3.8018691   0.9822461
H   -2.0588690   4.1679920   1.7921281
H   -3.3459861   4.0160697   1.0103402
O   -1.4444176   1.4020500   0.9164837
H   -1.1909906   1.1212242   1.8159821
H   -1.9395132   2.2427428   0.9338481
H   -0.6660098   1.4610646   0.3310060
34
   Energy =     -689.5503378554  kJ/mol
O    1.9707292  -4.3503067   0.1951000
H    1.4859617  -4.0355578   0.9578482
H    2.5176984  -5.0586994   0.5340039
O    1.6180585   1.6333807  -2.2103976
H    2.3001715   2.2683390  -1.9926799
H    2.0956600   0.8688651  -2.5317449
O    2.5463406  -0.8983774  -2.9750091
H    3.1592561  -1.0166909  -3.7003971
H    1.7702935  -1.3953476  -3.2331229
O    0.0051611  -4.5895364  -1.6836524
H   -0.0872432  -5.4682840  -2.0512330
H    0.7607071  -4.6519854  -1.0996132
O   -1.7738207  -3.3088724   0.0350315
H   -2.6522136  -3.6627985   0.1729207
H   -1.3618182  -3.9203206  -0.5750802
O    3.2275379  -1.7723810  -0.3234079
H    2.9961017  -2.7000482  -0.2819108
H    3.1049703  -1.5353900  -1.2424638
O    0.1354728  -2.3036555  -3.3006865
H    0.1575114  -3.1660174  -2.8863225
H   -0.2249418  -2.4654266  -4.1723416
O    1.4572320  -0.4977722   1.3006736
H    0.9772852  -1.2451478   1.6569487
H    2.1589213  -0.8890299   0.7806729
O    0.2531723  -3.0501016   1.9275367
H    0.0607636  -3.2520267   2.8429909
H   -0.5864482  -3.1474958   1.4787573
O   -1.5319308  -0.8791461  -1.4650957
H   -1.0432580  -1.2790948  -2.1841862
H   -1.7511208  -1.6104258  -0.8880021
O    0.0604194   0.7740987  -0.3439377
H    0.5882606   0.3092069   0.3324090
H    0.6323145   1.1835631  -1.0202960
H   -0.5986720   0.1797547  -0.7495723
34
   Energy =     -689.3170195461  kJ/mol
O   -3.6005385  -0.9383691   0.3653016
H   -4.4893407  -1.2919682   0.3944492
H   -3.0786213  -1.5589791   0.8735308
O    1.9082153  -0.5640010  -0.5646356
H    2.1563413  -0.4137034   0.3473378
H    1.8447143   0.3124763  -0.9435901
O    2.4234254   0.2733079   2.0831240
H    3.2033867   0.0312336   2.5820345
H    2.4797134   1.2247182   1.9965138
O   -0.8042419   2.3838327   1.6340616
H    0.0780569   2.7473175   1.7067177
H   -1.3330537   2.9171629   2.2271621
O   -2.0274503  -0.3088995  -1.8225284
H   -1.7763011   0.5965555  -1.6410713
H   -2.7518572  -0.4819950  -1.2215926
O    1.9156720   2.9046855   1.3271435
H    2.3998443   3.6992364   1.5510126
H    1.9735433   2.8491180   0.3735112
O   -0.2870359  -0.2702006   2.7513870
H    0.6630691  -0.1806994   2.6796839
H   -0.6321400   0.5549002   2.4108536
O    1.5942118   2.1788927  -1.2991147
H    0.6622300   2.3268888  -1.4583577
H    2.0264555   2.4966154  -2.0916227
O   -1.1434934   2.3174350  -1.1155628
H   -1.2145958   2.4153126  -0.1662390
H   -1.6968972   3.0128161  -1.4705848
O   -1.3293518  -2.3258570   1.4751243
H   -0.9439345  -1.6616392   2.0461930
H   -1.2260098  -3.1460476   1.9572645
O   -0.2806595  -1.8314656  -0.8400688
H    0.5636380  -1.3547668  -0.7300430
H   -0.6225934  -2.1493263   0.0168043
H   -0.9405124  -1.2815980  -1.3031296
34
   Energy =     -688.8157790660  kJ/mol
O   -2.7872511  -0.5594563  -4.1041025
H   -2.3783771  -1.4207938  -4.0218163
H   -2.4038289  -0.1866808  -4.8977505
O   -4.1983171  -1.8254516   3.0095795
H   -4.9343623  -1.7460415   3.6160305
H   -3.9150723  -0.9242000   2.8567100
O   -3.0812717   0.5198801   2.0380753
H   -3.6365978   0.9134801   1.3653620
H   -2.8474975   1.2485352   2.6127600
O   -2.3817556   1.0002168  -1.7330066
H   -2.4636061   0.5022757  -2.5461526
H   -1.7751020   0.4884468  -1.1982973
O   -5.1597690  -1.8637550  -3.4282450
H   -5.9170510  -1.9870169  -4.0002429
H   -4.6315042  -1.1988466  -3.8694756
O   -1.1494518  -0.5892801   0.3043568
H   -0.2403046  -0.5531253   0.6009971
H   -1.6537394  -0.2246340   1.0313908
O   -4.5036746   1.2169367  -0.1817404
H   -4.9763454   2.0419173  -0.2905551
H   -3.7972972   1.2583322  -0.8260762
O   -2.2421500  -3.1065052  -0.3550079
H   -1.7692233  -2.2964962  -0.1650683
H   -2.3006841  -3.1319000  -1.3098797
O   -2.6962423  -3.1908162  -3.1663567
H   -2.4436765  -4.0295981  -3.5517223
H   -3.6455508  -3.1504529  -3.2805302
O   -5.8246439  -1.1836232  -0.7432729
H   -5.6674158  -1.3542860  -1.6717150
H   -5.4574640  -0.3125814  -0.5938862
O   -4.5382989  -2.8397953   0.6701448
H   -3.6605223  -3.0000843   0.2751747
H   -4.4606777  -2.5208542   1.5890774
H   -5.0655288  -2.2256949   0.1250806
34
   Energy =     -688.4188252144  kJ/mol
O    3.1163820  -1.1121522   0.0835687
H    3.5583762  -0.5909663   0.7535371
H    3.2605443  -2.0194819   0.3515638
O   -1.3911024   3.3886905  -0.5270304
H   -1.8405146   4.1842303  -0.2424318
H   -1.1673219   2.9357126   0.2857331
O   -0.3408509   1.7583770   1.4781571
H    0.4751739   2.0777155   1.8628358
H   -0.8525533   1.4475559   2.2247508
O    4.2863548   0.9621668   1.5805926
H    4.9990968   0.8138828   2.2017704
H    4.7003067   1.4094677   0.8427464
O    4.8770311   2.2019341  -0.7904716
H    5.7151093   2.5566089  -1.0865829
H    4.6494397   1.5440510  -1.4471627
O    0.4191091  -0.2339656  -0.4988033
H    0.1009852   0.3502331   0.1892085
H    1.2319121  -0.5975088  -0.1480342
O    2.1991747   2.7544342   2.1287015
H    2.9056747   2.1089117   2.1255970
H    2.3598876   3.2822805   2.9106228
O    1.0837403   1.0986175  -2.7749447
H    0.7377379   0.5743630  -2.0529400
H    2.0095114   0.8607500  -2.8220420
O    3.7942199   0.1744688  -2.2746781
H    3.6142868  -0.4689068  -1.5894459
H    4.2212562  -0.3272861  -2.9687482
O    2.7021771   4.0045207  -0.3969379
H    2.4924035   3.7005868   0.4859383
H    3.4801887   3.5050624  -0.6441032
O    0.7528518   3.4396182  -1.9562921
H    0.8828853   2.5519752  -2.3401760
H   -0.0926739   3.4962501  -1.4724898
H    1.5042438   3.6935964  -1.3878815
34
   Energy =     -687.7523229950  kJ/mol
O    0.9146171   0.1965856   0.3233010
H    0.9740490   0.4149056   1.2531695
H    0.7195354   1.0290314  -0.1066156
O    1.2313075  -4.6838557   1.8420547
H    1.7568741  -4.3249340   2.5567617
H    0.3523238  -4.3367071   1.9928087
O   -1.1390426  -3.2328858   2.3453240
H   -1.9603369  -3.6598783   2.5882318
H   -0.9000330  -2.7169432   3.1150830
O    0.1929323  -1.7715262   4.3334496
H   -0.1409405  -1.6929897   5.2268768
H    0.9662670  -2.3294148   4.4144743
O    3.0135318  -1.4739736  -0.1523677
H    2.3319751  -0.8021616  -0.1528982
H    3.6211121  -1.1999152  -0.8390914
O    2.4256822  -3.2645750   3.9461169
H    3.0153176  -2.6209766   3.5537365
H    2.9643414  -3.7209543   4.5921939
O   -1.0933772  -1.8307542  -0.1634283
H   -0.5039825  -1.0980685   0.0144388
H   -1.2218557  -2.2475857   0.6883909
O    3.6582766  -1.2704732   2.6953542
H    3.0698210  -0.5314537   2.8483948
H    3.6728292  -1.3725674   1.7439257
O    1.3439476   0.4176470   3.0339896
H    0.8393634  -0.2076913   3.5537953
H    1.3000468   1.2339127   3.5316183
O   -0.1553433  -3.7192643  -1.8015727
H   -0.2091900  -3.5521614  -2.7423322
H   -0.6136908  -2.9812636  -1.4001705
O    1.9541027  -3.8729753  -0.4233957
H    1.1870501  -3.8610176  -1.0264488
H    2.3618069  -2.9894065  -0.3508076
H    1.7100009  -4.2239277   0.4537772
34
   Energy =     -687.6869373749  kJ/mol
O   -0.5929283  -0.1913380   3.1529160
H   -1.4188060  -0.4846948   2.7685738
H    0.0506066  -0.3041720   2.4536431
O   -1.7549518  -5.1845711   2.9167424
H   -2.0167432  -4.6161481   3.6407672
H   -2.1713815  -4.7988886   2.1462318
O   -2.3629607  -3.4713353   0.6929001
H   -2.9614679  -3.6572747  -0.0303336
H   -2.7612501  -2.7306037   1.1495549
O    1.4395602  -0.7498476   1.1935494
H    2.2638723  -0.9284740   1.6457147
H    1.6574144  -0.0686218   0.5576861
O    1.8155571  -3.4105794   4.1834817
H    1.1752745  -2.8442998   4.6138498
H    2.4691033  -2.8078886   3.8292325
O   -3.0736541  -1.4963738   2.5063901
H   -3.8748165  -0.9729544   2.5016853
H   -3.1166249  -1.9934988   3.3230121
O    0.4420807  -3.2488411   0.2776021
H    0.7492539  -2.3645556   0.4764363
H   -0.5106534  -3.1683636   0.2367085
O   -2.5514844  -3.1215992   4.6884598
H   -1.7805690  -2.7060150   5.0742455
H   -3.1066622  -3.3391263   5.4369989
O   -0.2074473  -1.7986598   5.2163496
H   -0.3034291  -1.1114761   4.5572462
H   -0.0490737  -1.3267370   6.0336978
O    3.6594349  -1.6129122   2.7683936
H    4.1453657  -0.9823130   3.2994936
H    4.3356729  -2.1240940   2.3242692
O    0.6756853  -4.7404630   2.3245378
H    0.6649125  -4.2214172   1.4983048
H    1.1232529  -4.2545124   3.0426749
H   -0.2251553  -5.0092396   2.5861308
34
   Energy =     -687.4952277631  kJ/mol
O    0.4680116   0.0561918   1.0565164
H    0.9393394   0.6233918   1.6664226
H   -0.3834756   0.4786050   0.9452149
O   -2.4513957  -1.4590367  -1.2354139
H   -2.4183443  -2.2167456  -0.6517735
H   -2.4591894  -0.7037158  -0.6478078
O   -2.0907014  -3.6543363   0.4597226
H   -1.6564236  -4.3640765  -0.0130594
H   -2.8516722  -4.0677358   0.8670008
O    2.7223197  -3.0193837  -1.6899896
H    3.6430287  -3.1299152  -1.9264828
H    2.6164528  -3.5345251  -0.8904443
O    1.5518782  -0.4348812  -1.5245337
H    1.2970511  -0.2315125  -0.6247806
H    2.1144213  -1.2051271  -1.4463180
O    1.8066719  -4.4414698   0.4898573
H    2.3528397  -4.9408379   1.0966386
H    1.3552296  -3.8038281   1.0425454
O    0.2616238  -2.7229913   1.7923850
H   -0.6240993  -2.9543474   1.5134222
H    0.3340094  -1.7865150   1.6090174
O   -0.3733260  -5.3570099  -0.9018230
H    0.4250820  -5.2735141  -0.3808390
H   -0.4928691  -6.3005432  -1.0081508
O    0.4113267  -3.8250955  -3.1719913
H    1.3160569  -3.7196955  -2.8783836
H    0.0196700  -4.4206350  -2.5334077
O   -2.1647510   0.9454093   0.4179448
H   -2.2435416   1.7177183  -0.1416819
H   -2.8086934   1.0852759   1.1119381
O   -0.4094095  -1.4531499  -2.7764719
H   -1.2038355  -1.4503720  -2.2098457
H    0.3292880  -0.9759255  -2.3536618
H   -0.1510290  -2.3619846  -3.0202848
34
   Energy =     -687.2831600083  kJ/mol
O   -0.7422017  -2.3962902  -2.0224514
H   -0.7168819  -2.0601442  -2.9181165
H   -0.8036001  -3.3458837  -2.1242040
O   -3.4898764   2.3759387   0.7645584
H   -4.1228617   3.0309014   1.0581649
H   -2.6452965   2.8243276   0.8030738
O   -0.0628527   0.6614582   1.2631371
H   -0.8593407   0.1925272   1.5112535
H    0.3501008   0.1018744   0.6057280
O    1.2051445  -0.9225869  -0.7789341
H    0.6324456  -1.6039465  -1.1305250
H    1.9643246  -1.3977224  -0.4416758
O    1.1535398   0.7751576  -2.9559604
H    1.4146038   0.2395998  -2.2070447
H    1.9615463   1.2035038  -3.2379114
O   -2.7565510  -0.2425052   1.6596510
H   -3.1161136  -0.6562026   2.4441385
H   -3.1933683   0.6078255   1.6151584
O   -0.8946036   3.0439051   0.4664329
H   -0.4726838   2.2596218   0.8167680
H   -0.4231162   3.7713955   0.8717830
O   -3.0305793  -1.1020107  -1.0303547
H   -2.2723871  -1.5770378  -1.3699799
H   -2.8966835  -1.0822554  -0.0829726
O   -0.7078042  -0.8665294  -4.2030315
H   -0.7248706  -1.0559419  -5.1409456
H    0.0422014  -0.2830064  -4.0897014
O   -1.0437286   2.4032307  -2.2709391
H   -0.3192721   1.8407317  -2.5440855
H   -0.7684493   2.7549939  -1.4245733
O   -3.2480980   1.3439122  -1.6353044
H   -2.4112826   1.7209290  -1.9666410
H   -3.1662537   0.3846899  -1.4759943
H   -3.5553817   1.8111487  -0.8356468
34
   Energy =     -687.2221496306  kJ/mol
O   -1.7001742   0.4684983  -0.4491860
H   -2.5682100   0.0655889  -0.4545754
H   -1.0927061  -0.2697708  -0.4915237
O    3.8228558   0.1532518   1.4517070
H    4.4048617   0.2257285   2.2079262
H    2.9426160   0.1383372   1.8269493
O    1.2543086   0.0267651   1.7743016
H    0.9977441  -0.1753699   0.8747642
H    0.6997891   0.7665327   2.0214925
O    0.6170912  -0.9597542  -0.8096731
H    1.2257305  -1.6825972  -0.6583215
H    0.8555448  -0.6220297  -1.6727683
O    1.0893512   0.2336224  -3.3133717
H    0.5014664   0.9852448  -3.2405256
H    0.8520236  -0.1769413  -4.1446144
O   -0.5716824   2.1450609   1.5071152
H   -1.0982397   2.6695457   2.1100284
H   -1.2127661   1.6542754   0.9933131
O    3.4429790  -1.7680305  -0.6563935
H    3.9489309  -2.5794397  -0.6948509
H    3.7316870  -1.3432912   0.1511308
O    1.3552339   3.0679586  -0.3536371
H    0.7990115   2.8877130  -1.1112514
H    0.8030931   2.8687441   0.4022104
O   -0.5459277   2.2020325  -2.3095211
H   -1.0911874   2.8552245  -2.7475660
H   -1.1589947   1.6962041  -1.7764753
O    3.7588277   0.4168893  -2.4610550
H    3.7488211  -0.4426861  -2.0404824
H    2.9290314   0.4614387  -2.9357178
O    3.6291943   1.9176465  -0.4374498
H    2.7542083   2.3474542  -0.3944329
H    3.7880828   1.3578393   0.3458483
H    3.7342204   1.4092802  -1.2637178
34
   Energy =     -687.1691123597  kJ/mol
O   -3.1178695  -0.4067280   2.6575815
H   -2.9818321  -0.8108845   1.8008420
H   -2.3620837  -0.6826389   3.1757632
O   -0.5395801  -2.7002953   0.2364633
H   -0.6589441  -3.1221130   1.0871532
H   -1.4022373  -2.3464042   0.0209758
O   -2.9677253  -1.3373543  -0.0033035
H   -3.7675821  -1.7735250  -0.2962805
H   -2.9268795  -0.5357468  -0.5244641
O   -2.0318211   1.8969037   1.7127497
H   -2.6032138   1.2838304   2.1748134
H   -2.2500830   2.7526758   2.0813512
O    0.4791390   0.6446076   2.3505054
H    0.1844234   0.0334362   3.0253858
H   -0.2845900   1.1935923   2.1739121
O   -3.9475746  -3.1521631   2.7903073
H   -4.6506359  -3.6239421   3.2363798
H   -4.0784039  -2.2369015   3.0373520
O   -2.3291466   1.1984464  -0.9433233
H   -2.2649769   1.6119978  -0.0826789
H   -2.8934299   1.7830529  -1.4489622
O   -1.2410863  -3.6430978   2.8305798
H   -0.9705039  -4.5266246   3.0796114
H   -2.1972084  -3.6665374   2.8642300
O   -0.7941352  -1.2196959   4.0384307
H   -0.7589490  -2.1484764   3.8104392
H   -0.6930761  -1.2022057   4.9899203
O    0.3448943   0.8153984  -1.7296353
H   -0.5948926   0.9818435  -1.6592945
H    0.4698399   0.5227349  -2.6321805
O    0.9977093  -0.6863311   0.2635216
H    0.8553290  -0.1745028   1.0820234
H    0.4550845  -1.4972844   0.2535890
H    0.8342586  -0.1406752  -0.5287721
34
   Energy =     -687.0848509967  kJ/mol
O    0.6674970   4.1562170   2.1956569
H    0.5459624   4.4509689   1.2933255
H    0.8959697   4.9501447   2.6786997
O   -2.0925412   2.9559650   3.3067426
H   -1.8711845   3.6222197   2.6563911
H   -1.2472340   2.6139804   3.5971793
O   -0.0018375   1.0708633   4.0644814
H    0.1177801   0.8637874   4.9911218
H    0.8783145   1.2741893   3.7485032
O   -0.0039173   4.6477300  -0.4566395
H    0.4062950   5.2540184  -1.0730740
H   -0.0116582   3.8078585  -0.9153411
O   -0.3218748   2.0625348  -1.3866538
H   -0.1876144   1.8035423  -2.2981078
H    0.2028415   1.4420767  -0.8811286
O    2.0827053   1.8689797   2.3971612
H    1.7621143   2.7658816   2.3042114
H    3.0215686   1.9649955   2.5558050
O   -2.4595259   4.5386881   0.8551652
H   -1.7231251   4.8822866   0.3496901
H   -3.0697885   5.2730482   0.9195550
O   -1.0806425  -0.6447271   2.0680722
H   -0.6710899  -0.3166001   2.8683538
H   -0.4438631  -0.4577087   1.3785889
O    1.0087331   0.3529054   0.3434588
H    1.6204202  -0.3039381   0.0114247
H    1.5143347   0.8474204   0.9881861
O   -3.0300659   2.0738693  -0.4336842
H   -3.0141867   2.9954050  -0.1760584
H   -2.1807550   1.9262516  -0.8492936
O   -2.9931376   1.0416100   1.8992488
H   -2.3363527   0.3217416   1.9503257
H   -2.7761471   1.7640646   2.5182481
H   -3.0856768   1.3729491   0.9861023
34
   Energy =     -686.9960675936  kJ/mol
O   -3.3580564   0.0154644  -1.4141931
H   -2.4025607  -0.0308193  -1.4413413
H   -3.5962444   0.5167033  -2.1938580
O   -4.9258409   3.6468803  -1.0563948
H   -4.8237498   3.2661984  -1.9284670
H   -5.8151350   4.0004105  -1.0515228
O   -0.5485286  -0.3914760  -1.2831963
H   -0.3435915  -1.3000107  -1.5032343
H   -0.0163798   0.1273199  -1.8861222
O    0.1483076   0.8733747   1.0713199
H    0.3860855   0.3200705   1.8150722
H   -0.0766766   0.2562036   0.3753794
O   -2.0244426   2.6031331   1.4920239
H   -1.2592054   2.0410784   1.3722003
H   -1.8494997   3.3669723   0.9426643
O    1.6824141   2.6925371  -0.4031985
H    2.5343689   2.9944007  -0.0887105
H    1.3694510   2.1017555   0.2815513
O   -4.0492419   2.2206082  -3.1769586
H   -4.3046776   2.2731219  -4.0977443
H   -3.1284470   2.4812048  -3.1681604
O   -2.3079148   4.6723442  -0.4512717
H   -3.2491205   4.6547321  -0.6235299
H   -2.0995163   5.6010780  -0.3519000
O   -1.6149496   2.6425448  -2.2827924
H   -1.5320645   3.4465691  -1.7704193
H   -0.7260886   2.4585263  -2.5859666
O    0.9114974   1.4843586  -2.6741948
H    1.4264432   1.9141429  -1.9915766
H    1.5140073   1.4018250  -3.4131272
O   -4.0669403   1.6307013   0.3893440
H   -4.5620290   2.3568788  -0.0346122
H   -3.8119598   0.9488104  -0.2604217
H   -3.2895416   1.9671331   0.8737514
34
   Energy =     -686.9100832945  kJ/mol
O   -1.6997046  -0.7975141  -0.8501261
H   -1.0499478  -1.1239860  -0.2279659
H   -2.5335327  -0.8691167  -0.3859548
O   -3.4482550   0.7412911   2.8418529
H   -3.7581077   0.5360901   3.7237458
H   -3.6408769   1.6720547   2.7303754
O   -4.2084044  -0.3232728   0.3943373
H   -4.1192057  -0.1429749   1.3299588
H   -4.9571883  -0.9162329   0.3345692
O   -3.8250870   3.3526173   2.0817701
H   -4.5324609   3.9068388   2.4108779
H   -3.0288217   3.8578544   2.2447065
O   -1.3579729   4.4646664   2.4361552
H   -1.1825456   5.4022634   2.5135391
H   -0.9846362   4.0843079   3.2310126
O   -0.6419530   0.7504295   2.6174890
H   -1.5837517   0.5951430   2.6864274
H   -0.2796118  -0.0911205   2.3411670
O   -0.1423583   2.6369373   0.6441873
H   -0.2582152   1.9904781   1.3402613
H   -0.4454544   3.4595942   1.0278794
O   -0.5104727   2.8593168   4.4286998
H    0.1771007   2.9993649   5.0794537
H   -0.2788667   2.0308054   4.0094399
O   -4.0246543   2.3743641  -0.5839828
H   -4.0058249   2.8552704   0.2431967
H   -4.3562701   1.5076474  -0.3501359
O    0.2990950  -1.5674303   1.1467530
H    0.2893515  -2.4775966   1.4423092
H    1.1805995  -1.4380322   0.7973859
O   -1.6343605   1.7438564  -1.1929642
H   -1.0245542   2.1355979  -0.5396186
H   -1.5899648   0.7691602  -1.1794696
H   -2.5480410   2.0590201  -1.0586313
34
   Energy =     -686.8083689406  kJ/mol
O   -4.1536648  -0.6206641   1.4296355
H   -3.2517435  -0.8714080   1.6284236
H   -4.2179471  -0.6910604   0.4773942
O    0.1016274   2.5064852   0.1454762
H    0.9818958   2.8511519   0.2944179
H    0.2399532   1.5900615  -0.0930294
O   -1.3324324  -0.6875831   2.0165004
H   -0.9639377  -1.3490274   2.6017819
H   -0.7825264  -0.7262780   1.2342234
O   -1.6377844   3.5766471  -1.7385610
H   -1.5672818   4.5241093  -1.8534352
H   -0.9533479   3.3600934  -1.1057083
O   -1.6874749   1.7193463  -3.8221843
H   -1.2797183   1.9903618  -4.6444593
H   -1.5827533   2.4735181  -3.2424347
O   -1.6435666  -0.5900396  -2.4912537
H   -1.5688935   0.1648188  -3.0747467
H   -1.5081599  -1.3474793  -3.0602892
O   -4.1372531   2.6380368  -0.7539727
H   -4.1838535   1.7855166  -1.1862792
H   -3.3296718   3.0309003  -1.0846115
O    0.0888616  -0.2356369  -0.3863754
H   -0.4621671  -0.4096752  -1.1492183
H    0.9085114  -0.6929798  -0.5730915
O   -1.5590576   2.1322205   2.4575293
H   -0.9987104   2.4399514   1.7453749
H   -1.3444725   1.2039555   2.5476877
O   -4.1947650  -0.1508807  -1.3912333
H   -4.9126465  -0.4806192  -1.9313907
H   -3.4022160  -0.4181104  -1.8563200
O   -3.9869317   1.9082653   1.6814594
H   -4.0914843   2.2769505   0.7840601
H   -4.1911430   0.9542302   1.6987893
H   -3.0956040   2.0865297   2.0363431
34
   Energy =     -686.6537401214  kJ/mol
O   -1.4505461  -3.0908462   1.2402749
H   -1.3386535  -3.3848592   2.1440932
H   -1.9560106  -2.2814038   1.3121079
O   -1.6030534   1.5796327  -2.9821372
H   -1.5340747   2.2641230  -2.3168807
H   -1.1110450   1.9203791  -3.7289108
O   -3.0112109  -1.6869202  -2.1434766
H   -3.4461484  -2.5185488  -2.3307581
H   -3.5571077  -1.0285918  -2.5729550
O   -1.8383997   3.0280951  -0.6210272
H   -1.8237352   3.9595049  -0.4016824
H   -2.7045386   2.7299535  -0.3439602
O   -4.1795699   1.5597151  -0.1851657
H   -4.4011106   1.3242464  -1.0859018
H   -5.0019905   1.8740984   0.1898527
O    1.7475856  -0.5812847   1.2423233
H    1.2477235   0.1506347   0.8813757
H    2.6627481  -0.3221976   1.1364799
O   -0.2056416   0.7600798  -0.0905053
H   -0.9921119   0.2874687   0.1814403
H   -0.4805609   1.6754524  -0.1391216
O   -4.1371131   0.7175908  -2.8485344
H   -3.3166293   1.1304888  -3.1171844
H   -4.7560090   0.9386743  -3.5441933
O   -0.1979200  -1.2172788  -2.1911714
H   -1.1056321  -1.4391332  -2.3977886
H   -0.2346200  -0.3080294  -1.8949116
O   -2.5257565  -0.7249750   0.4170115
H   -3.1984983  -0.0674352   0.5928271
H   -2.7665949  -1.0933747  -0.4327707
O    0.6367417  -2.4299054  -0.1258014
H    1.1840037  -1.8110174   0.3934940
H   -0.1206608  -2.7565844   0.3955507
H    0.3423440  -2.0255268  -0.9636520
34
   Energy =     -686.6177470312  kJ/mol
O    2.6042484   1.3845774   0.2483385
H    3.4725779   1.5144227  -0.1324440
H    2.4237201   0.4532726   0.1221159
O   -2.2322143  -0.2980602   0.9711794
H   -1.7466149  -0.7639717   0.2907597
H   -2.1571347   0.6250414   0.7301447
O   -0.5849233   2.2072191   3.4997295
H    0.3661764   2.2065962   3.3936156
H   -0.9194029   2.5315253   2.6637868
O    0.4977793   2.7564451  -0.9698630
H    1.2791984   2.3654063  -0.5795759
H    0.7858947   3.6174392  -1.2724022
O   -0.8319160   0.8420692  -2.5558111
H   -0.3147654   1.5675056  -2.2063134
H   -0.8069668   0.9648480  -3.5045756
O    2.1805987   1.5235469   3.0478886
H    2.4871651   1.6440807   2.1493676
H    2.8805406   1.8856821   3.5908348
O   -1.6405077   2.4980902   0.8505859
H   -0.9752587   2.7138048   0.1973155
H   -2.3564195   3.1082746   0.6745276
O    1.2822295  -1.1991590   2.9588499
H    1.4458124  -1.3853920   2.0345074
H    1.7787567  -0.4000421   3.1341331
O    1.8508693  -1.2568972   0.1601807
H    2.4423172  -1.9481022  -0.1369326
H    1.0515047  -1.3898529  -0.3489267
O   -0.5722002  -1.3881876  -1.0753004
H   -0.9005066  -2.1828455  -1.4955206
H   -0.6584441  -0.7096543  -1.7446328
O   -1.0858208  -0.2781835   3.2435372
H   -0.9863180   0.6590087   3.4964317
H   -1.5830965  -0.3692927   2.4089106
H   -0.2199463  -0.7250360   3.1909071
34
   Energy =     -686.5770724338  kJ/mol
O    2.0118808  -0.1707328   0.4282840
H    2.9536645  -0.2341347   0.5860020
H    1.7671132  -1.0310959   0.0881141
O   -4.2610782   0.5442624   1.9367218
H   -4.6927275   0.4321365   2.7834554
H   -3.4782078   1.0585986   2.1327404
O   -1.8735489   1.7362062   1.9269324
H   -1.1256140   1.1854234   2.1573300
H   -1.7046017   2.0048561   1.0240840
O    1.0451554   1.3031272  -1.7022302
H    1.6976928   1.8579698  -2.1290743
H    1.5069384   0.9195562  -0.9569242
O   -0.2243111  -0.9780383  -2.7314320
H    0.2922319  -0.1773247  -2.6425926
H   -0.1211586  -1.2295461  -3.6490128
O    0.2155089  -0.1688535   2.5147327
H    0.9580013  -0.0889591   1.9162570
H    0.5985784  -0.0729496   3.3864618
O   -1.4709306   2.2058761  -0.8826843
H   -0.5663952   2.0995983  -1.1765754
H   -1.7297934   3.0672541  -1.2095931
O   -1.1789106  -2.3040381   1.5363868
H   -1.3157596  -3.0257189   2.1498201
H   -0.7173688  -1.6392382   2.0471424
O    0.9088877  -2.3637063  -0.5227514
H    0.4917858  -2.1107974  -1.3461070
H    0.1807196  -2.5903652   0.0553907
O   -2.7312807  -0.1727917  -1.7037796
H   -1.9825778  -0.5680414  -2.1499554
H   -2.4393188   0.7112859  -1.4823833
O   -3.3568379  -1.2911527   0.4600204
H   -3.1409598  -0.8953526  -0.4053839
H   -2.5673510  -1.6856459   0.8762790
H   -3.7818681  -0.6412872   1.0509601
34
   Energy =     -686.5459236415  kJ/mol
O   -5.3521642  -0.5756548  -2.8956443
H   -6.2972592  -0.5808830  -3.0460418
H   -5.1774548  -1.3978776  -2.4381757
O    0.4426880   0.7620158  -1.2625467
H   -0.1337088   0.8657445  -2.0194208
H    1.1865399   1.3351438  -1.4471001
O   -0.9352247  -1.6622439   1.6077360
H   -0.5848400  -2.1219988   2.3704333
H   -0.3907433  -1.9578479   0.8783461
O   -1.5414105   0.5364806  -3.1568124
H   -1.6400398  -0.4121495  -3.2357081
H   -1.5478642   0.8542795  -4.0594826
O   -1.5845030  -2.2547228  -2.7780955
H   -0.8534540  -2.3133243  -2.1632910
H   -1.3402730  -2.8367144  -3.4974624
O   -4.0797701  -2.7221355  -1.5245716
H   -4.3550384  -3.6377757  -1.5655787
H   -3.2392300  -2.7035766  -1.9817360
O   -3.8814003   1.4301122  -1.7446506
H   -3.0915675   1.2210054  -2.2429374
H   -4.5495846   0.8420654  -2.0961930
O    0.4194062  -1.9496396  -0.8674315
H    1.2535520  -2.4139818  -0.9340527
H    0.6443336  -1.0305311  -1.0106047
O   -0.9837598   1.1866233   1.1999204
H   -0.4976933   1.2384598   0.3771789
H   -0.7991274   0.3085723   1.5327696
O   -3.7582106  -1.5961586   1.0532294
H   -2.8625958  -1.8399346   1.2862503
H   -3.9159758  -2.0334450   0.2167236
O   -3.4841195   0.9157057   0.6918389
H   -2.5645370   1.1306471   0.9375091
H   -3.6637821   1.1405764  -0.2405452
H   -3.6911862  -0.0196881   0.8771693
34
   Energy =     -686.5300260753  kJ/mol
O    0.2587383  -0.6511160  -2.4706988
H    1.1030399  -0.5034366  -2.8963712
H    0.0176953  -1.5433799  -2.7189220
O   -4.0318512  -0.7680737   2.3234930
H   -4.7812310  -0.4077702   2.7972679
H   -3.5875120  -0.0026081   1.9595198
O   -2.5794739   0.9504052   0.9141083
H   -1.7462116   0.5254712   0.7117319
H   -2.9496485   1.1717522   0.0598088
O   -2.0679754   0.6721240  -3.5092722
H   -2.4322921  -0.1138447  -3.9159388
H   -1.2118257   0.3977298  -3.1812985
O   -3.3682874  -1.8826827  -3.9668802
H   -4.0678679  -1.7372235  -3.3302641
H   -3.8214555  -2.1653899  -4.7609624
O   -0.2789014  -0.6664926   0.2609971
H    0.4634691  -0.6021392   0.8614936
H    0.1027691  -0.5374438  -0.6070612
O   -3.8269498   1.2943125  -1.6401726
H   -3.1650654   1.2167129  -2.3270049
H   -4.2262444   2.1514665  -1.7874884
O   -1.7380990  -3.0337675  -0.0711658
H   -1.1845716  -2.2911916   0.1697484
H   -1.5534645  -3.1796711  -0.9987829
O   -1.1141670  -3.0393584  -2.8398933
H   -1.9019224  -2.8070081  -3.3311224
H   -0.8186033  -3.8596291  -3.2344173
O   -5.0099173  -1.0809678  -1.7812572
H   -5.9649671  -1.0474060  -1.8322936
H   -4.7402210  -0.1644051  -1.7262292
O   -4.1151938  -2.3389225   0.3604556
H   -4.1548492  -1.7773194   1.1574594
H   -4.4738512  -1.8741095  -0.4189669
H   -3.2077579  -2.6580445   0.1964225
34
   Energy =     -686.2067374097  kJ/mol
O   -0.7090703  -1.1135548  -2.8087537
H   -1.2961061  -1.0755553  -2.0539053
H   -1.2817781  -1.3165288  -3.5481173
O   -2.4444725   1.6797541   0.7228690
H   -2.0582924   2.5097280   0.4438358
H   -2.1141808   1.5481217   1.6113687
O   -3.7273633   1.5002433  -1.7379309
H   -3.8198154   1.6289314  -0.7941390
H   -4.5914142   1.7063953  -2.0939766
O   -1.2192386   4.0843475  -0.0624961
H   -0.3866977   4.0547633   0.4085151
H   -1.5795319   4.9472575   0.1410385
O    1.0026563   3.2532262   1.3256222
H    1.6951592   3.7512004   1.7595724
H    0.6211587   2.7170939   2.0205129
O    0.5109155  -0.6894454   1.1911436
H   -0.2670608  -0.9776286   0.7141169
H    0.9717476  -1.4991089   1.4100733
O    1.7373646   1.2178363  -0.5292893
H    1.4417981   0.4890988   0.0160852
H    1.5980052   1.9945975   0.0120721
O   -0.4150198   1.3781207   2.7760588
H   -0.4492388   1.2733911   3.7266965
H   -0.0517607   0.5523765   2.4566208
O   -1.4377540   2.9001873  -2.6054927
H   -1.2886239   3.4772286  -1.8567372
H   -2.2619655   2.4565854  -2.4061339
O   -1.8102770  -0.8025617  -0.2798389
H   -2.0807405   0.0973713  -0.0986724
H   -2.5748540  -1.3326423  -0.0555896
O    0.4176791   1.1924446  -2.7103189
H    0.9585349   1.2244285  -1.8987539
H    0.0420549   0.3029247  -2.8511958
H   -0.2803510   1.8742027  -2.6982573
34
   Energy =     -686.0873860101  kJ/mol
O   -5.2954225  -0.8216819   3.6475666
H   -6.0318744  -0.7921341   4.2579901
H   -5.3410141   0.0099027   3.1761434
O   -0.7869584  -2.4844558   0.7988809
H   -1.0828889  -1.7610179   0.2466907
H   -0.5672330  -3.1826004   0.1823047
O   -0.6601537   0.1302114   4.2516238
H    0.0645696  -0.3829464   3.8948375
H   -0.2707152   0.6280843   4.9701720
O   -4.6439000  -0.4378052  -0.3686393
H   -3.7152803  -0.3704179  -0.5899437
H   -5.0909315  -0.4627269  -1.2144485
O   -4.9962557  -2.5987074   1.4504736
H   -4.8979106  -1.9706604   0.7351160
H   -5.3530577  -2.0841292   2.1741814
O   -5.0210037   1.2767418   1.8231661
H   -5.5258570   2.0826012   1.7156246
H   -5.0665061   0.8492006   0.9681870
O   -2.7228774  -1.7636094   4.5733669
H   -2.0130671  -1.1217462   4.5790398
H   -3.5143393  -1.2448444   4.4308110
O   -2.3563180   0.4774586   2.1005388
H   -1.7695313   0.6621858   2.8336203
H   -3.1040575   1.0583541   2.2394539
O   -1.8507066  -0.2455485  -0.3466392
H   -1.8716009   0.2389634   0.4783837
H   -1.3429463   0.3095937  -0.9381186
O    0.9431317  -1.6373075   2.9373285
H    1.8878429  -1.7504991   2.8345680
H    0.5739189  -1.9358809   2.1064332
O   -2.7389647  -3.1380826   2.4609212
H   -2.6783613  -2.6552523   3.3067272
H   -3.6106656  -3.0102710   2.0414127
H   -2.0146916  -2.8874408   1.8569405
34
   Energy =     -686.0686160537  kJ/mol
O   -1.8133755   0.5050595  -0.7397045
H   -1.0963341   1.0495184  -1.0641539
H   -2.3226497   0.2887200  -1.5205299
O   -1.2492563  -3.3141701  -2.1460335
H   -0.9772239  -3.0889525  -1.2565804
H   -0.7776124  -4.1230987  -2.3436132
O   -3.3443104  -2.8925604   1.6832997
H   -2.5099487  -2.6222822   1.3003618
H   -3.6933134  -2.0967400   2.0841962
O   -3.8631690   1.6046831   0.7955574
H   -3.0533434   1.3423960   0.3582484
H   -3.6747533   2.4742390   1.1480107
O   -5.7117745   0.9699684  -1.1964073
H   -5.2170477   1.4146086  -0.5083726
H   -6.3643913   1.6118069  -1.4756671
O   -1.0116135  -1.9908476   0.3593001
H   -0.2045812  -1.9235471   0.8692224
H   -1.1576543  -1.1066988   0.0234365
O   -4.8467201  -0.5339022   2.3662324
H   -5.0651793  -0.3344050   3.2763575
H   -4.4645676   0.2757516   2.0281918
O   -3.9548258  -2.9426390  -2.3939043
H   -3.9036433  -2.0050519  -2.5787344
H   -3.0426935  -3.2294766  -2.3540276
O   -3.6582184  -0.1020809  -2.6941357
H   -4.4522007   0.3356423  -2.3877996
H   -3.5838680   0.1518450  -3.6138339
O   -6.6665679  -1.3216323   0.2886877
H   -6.5060639  -0.6131983  -0.3343782
H   -6.2933548  -1.0065188   1.1116499
O   -5.0689322  -3.2808906  -0.1575173
H   -4.4063754  -3.2483363   0.5581253
H   -5.7685005  -2.6139195  -0.0235797
H   -4.6497866  -3.1840476  -1.0333735
34
   Energy =     -685.9135829046  kJ/mol
O    1.8392259  -3.0795192  -3.0743297
H    2.6784670  -3.0560174  -3.5336479
H    1.5463190  -3.9869235  -3.1560266
O   -1.9597660  -2.1370299  -1.7868614
H   -1.9122407  -3.0759850  -1.9656240
H   -1.5812375  -1.7254606  -2.5635069
O   -1.7802550  -4.8926219  -1.9414434
H   -2.5812642  -5.3192460  -2.2451332
H   -1.7267126  -5.1162092  -1.0124691
O   -1.8271538  -2.9523176   2.0155715
H   -2.6959069  -2.7382560   1.6760174
H   -1.8664718  -2.7151926   2.9418960
O   -1.2818954  -5.4300839   0.5971117
H   -1.4532691  -4.7492626   1.2474691
H   -0.3366257  -5.5724992   0.6422152
O    0.7301771  -5.6183424  -2.7488592
H   -0.2056034  -5.4672217  -2.6172212
H    0.7707875  -6.3341676  -3.3827333
O    1.7916777  -2.8682975  -0.2461275
H    1.9517654  -2.8203714  -1.1884259
H    1.7773179  -3.8054059  -0.0525482
O    1.4802674  -5.6487265  -0.0557776
H    1.3843244  -5.8918553  -0.9763940
H    2.1358976  -6.2564424   0.2858093
O   -3.8586299  -2.3842090   0.3146759
H   -3.5180801  -2.0481158  -0.5141295
H   -4.7103624  -1.9593241   0.4140526
O   -0.3003559  -1.3184207  -3.7588843
H   -0.3280151  -0.9870913  -4.6562734
H    0.4918506  -1.8542659  -3.7252675
O   -0.4145990  -1.7431267   0.1776978
H   -0.9883134  -1.8093456  -0.6088469
H   -0.8630258  -2.0863387   0.9735021
H    0.4401947  -2.1905593   0.0316929
34
   Energy =     -685.3455032996  kJ/mol
O    0.2521645  -1.3726615  -0.5062714
H   -0.2555189  -0.5652031  -0.4280425
H   -0.2859554  -2.0370329  -0.0762843
O    5.4083904   0.2323248   0.8540586
H    4.5272905  -0.1334463   0.9297262
H    5.7930317   0.1131362   1.7222156
O    2.8263851  -0.2560532   0.1356900
H    3.0763784  -0.3787954  -0.7798913
H    2.0800142  -0.8417385   0.2612069
O    0.9735619  -1.2922619  -3.1784004
H    0.6531330  -1.9761766  -3.7661396
H    0.6311382  -1.5351490  -2.3183985
O    0.5167527   1.4582871  -3.0105935
H    0.3550699   2.0107964  -3.7750825
H    0.5902163   0.5726925  -3.3658068
O    1.7486599   2.3279851   0.1615695
H    2.0656231   1.4309309   0.2649099
H    0.7986977   2.2396614   0.0865895
O    3.5057513  -0.3884203  -2.5580096
H    2.7617286  -0.8134398  -2.9842019
H    4.2683410  -0.8833079  -2.8569987
O    3.5085204   3.7290801   1.6970556
H    3.4173373   4.6761960   1.7995656
H    2.6733425   3.4465096   1.3249223
O   -0.7503509   1.2018963  -0.6340390
H   -0.5469376   1.4010292  -1.5477241
H   -1.6619800   1.4725627  -0.5266919
O    3.5349682   2.4304570  -2.0588310
H    3.5542677   1.5605189  -2.4571855
H    2.6798156   2.4800259  -1.6320895
O    5.0403816   2.6290808  -0.0285247
H    4.5351107   2.5781914  -0.8617698
H    4.5655308   3.1548717   0.6424792
H    5.2596962   1.7397787   0.3079697
34
   Energy =     -685.3139141485  kJ/mol
O   -0.2547693   4.5222063  -1.3391188
H   -0.3895838   4.2078498  -2.2329064
H    0.6878449   4.6760012  -1.2784827
O    3.4600485   3.0432064   0.7414734
H    4.1215028   2.4862977   0.3313732
H    3.8547990   3.3142002   1.5700780
O   -1.3627765   0.7373232  -1.9246761
H   -2.2195308   0.3581582  -2.1197586
H   -1.1790135   1.3104912  -2.6686929
O    0.9721883  -0.6615822  -0.8988768
H    0.6720951  -1.5051031  -0.5608416
H    0.2196166  -0.3129598  -1.3763173
O    1.1825347   1.4499155   1.0549164
H    1.9631148   1.9980972   0.9771812
H    1.3531451   0.7061929   0.4773179
O    3.3642366  -0.2026712  -2.2865666
H    2.5913833  -0.5703907  -1.8583945
H    3.6686584  -0.8974541  -2.8700521
O    2.5505478   4.5928074  -1.3358845
H    3.0564165   5.3735733  -1.5602786
H    2.9578213   4.2652354  -0.5342137
O    5.0379005   1.4674158  -0.7723886
H    4.5748337   0.7584886  -1.2183063
H    5.8894523   1.0933431  -0.5470436
O   -0.4795376   2.6693773  -3.5802692
H   -0.6516188   2.8063686  -4.5116514
H    0.4585490   2.4857768  -3.5340566
O    1.9067148   2.1935962  -2.6070717
H    2.3872210   2.9767636  -2.3394643
H    2.5853501   1.5366187  -2.7609743
O   -0.8635953   2.4659993  -0.0117638
H   -0.6497292   3.3005285  -0.4700298
H   -1.2384711   1.8090170  -0.6282279
H   -0.0853881   2.1091555   0.4564688
34
   Energy =     -684.9620081405  kJ/mol
O    0.9424676   0.5063300   1.7430118
H    0.9129789   0.5085772   0.7864677
H    1.7323442   0.0104265   1.9575482
O   -3.5644173   2.8142725   0.6586435
H   -4.1481620   3.5672511   0.7487360
H   -2.7438572   3.1843382   0.3337070
O   -0.9289455   3.4557031   0.0161088
H   -0.5226224   3.4487766   0.8825410
H   -0.6533619   4.2861594  -0.3715087
O   -4.4008879  -2.0754237   2.9660766
H   -4.7034843  -2.0402179   3.8732961
H   -5.0875441  -1.6337433   2.4668042
O   -6.0975456  -0.6515004   1.3726056
H   -6.8768646  -1.0768236   1.0153754
H   -5.6293532  -0.3245063   0.6046720
O    0.0427226   0.9636485  -0.8611950
H    0.4624452   0.9190089  -1.7200846
H   -0.2409588   1.8740056  -0.7797936
O   -1.9797751  -0.8940291  -0.1104323
H   -1.2909731  -0.3120403  -0.4308885
H   -2.7922106  -0.5049704  -0.4335935
O   -4.3921934   0.4859644  -0.6277292
H   -4.7297334   0.6210726  -1.5129771
H   -4.1990227   1.3668856  -0.3075509
O   -2.5276760   1.6222736   3.0639215
H   -1.6828849   2.0718774   3.0698967
H   -3.0166960   2.0398289   2.3551493
O   -0.0393053   2.8675754   2.5153532
H    0.5110426   2.0956111   2.3848178
H    0.4480793   3.4072964   3.1374535
O   -2.2460995  -0.8336660   2.4234263
H   -2.0674296  -0.9009448   1.4664852
H   -2.3141596   0.0976134   2.7067498
H   -3.0431702  -1.3388965   2.6716321
34
   Energy =     -684.4486384661  kJ/mol
O    2.8572931   0.7483500   2.8213401
H    3.7933868   0.6273655   2.9792718
H    2.7206664   0.4263416   1.9305567
O   -1.7032430   1.4978306   1.3718592
H   -1.0794125   1.9241212   0.7845236
H   -2.5592083   1.6750448   0.9822827
O    0.5443985   2.5137300   0.1887900
H    0.9549653   2.9393416   0.9412134
H    0.6411435   3.1434056  -0.5253530
O   -2.8774604  -0.9322354   4.2642819
H   -3.3072861  -1.6688179   4.6985023
H   -2.4271063  -1.3242049   3.5163566
O   -1.0427879  -1.1074061   2.1799321
H   -1.2510596  -0.2600211   1.7869781
H   -0.7922229  -1.6599909   1.4398520
O    2.0450974   0.0722596   0.3637963
H    1.5180499  -0.7068340   0.1874857
H    1.4931203   0.8031675   0.0864046
O    0.9541414  -0.8586228   4.1316357
H    1.7025254  -0.3383770   3.8398874
H    0.4392647  -1.0042806   3.3382020
O    0.3816751  -2.3545073  -0.0035383
H    0.8754481  -3.1399559   0.2312170
H    0.0465981  -2.5352328  -0.8815548
O   -0.9883255   2.5868510   3.8955261
H   -1.3877258   2.3139538   3.0697794
H   -0.1053318   2.8660540   3.6542398
O    1.5313404   3.1349420   2.6877602
H    2.0230829   3.9139779   2.9468812
H    2.1365876   2.4087008   2.8364238
O   -0.9102977   0.4359433   5.2318980
H   -1.7206337  -0.0780152   5.0547320
H   -0.1119339  -0.0579424   4.9656694
H   -0.9449816   1.3116373   4.8027796
34
   Energy =     -684.2769827280  kJ/mol
O   -0.5376822  -5.8552790  -0.9163968
H   -0.9413463  -5.9566045  -0.0546314
H   -0.1029066  -6.6924328  -1.0776264
O    0.7287623  -0.0380560   1.7569034
H    1.4641586   0.0128762   2.3671897
H    1.1017902   0.2079373   0.9106241
O    1.6468839   0.4097396  -0.7683923
H    1.5323817   1.2591806  -1.1940571
H    1.3115031  -0.2236066  -1.4026191
O   -2.6421902  -4.8690589  -2.3577018
H   -2.9045655  -5.4063014  -3.1049508
H   -1.8828481  -5.3219372  -1.9914341
O   -4.0343224  -4.4355314   0.0369355
H   -3.8302136  -4.6808686  -0.8652842
H   -4.9837060  -4.5357168   0.1039059
O    0.7479061  -1.7840287  -2.3728766
H    1.1858854  -1.8784304  -3.2185205
H   -0.1843568  -1.8583468  -2.5758884
O   -2.0167881  -2.1581440  -2.4914321
H   -2.2488182  -3.0774233  -2.6215813
H   -2.5749793  -1.6806283  -3.1048264
O    1.0891548  -3.6106039  -0.2457673
H    0.6522056  -4.4167147  -0.5198329
H    1.1049663  -3.0666758  -1.0330052
O   -1.8473619  -5.5129816   1.3854989
H   -1.9181644  -6.0414241   2.1802232
H   -2.7514837  -5.2916054   1.1632208
O   -2.6190808  -1.9801755   0.3152142
H   -2.4559833  -1.8759195  -0.6220057
H   -3.1946324  -2.7423994   0.3752672
O   -0.3394908  -2.3205770   1.4230336
H    0.2193363  -2.8633221   0.8353894
H    0.0736360  -1.4556295   1.6057291
H   -1.2384220  -2.2142024   1.0586263
34
   Energy =     -683.9064249841  kJ/mol
O   -1.8514949   0.3218700  -2.7399008
H   -2.5001663  -0.3637740  -2.8979169
H   -1.2235039   0.2276431  -3.4558616
O   -6.7266897  -0.7868841   1.3962549
H   -7.3136262  -0.6986622   2.1469703
H   -6.8169022   0.0398324   0.9227014
O   -2.9136065   0.9695404   1.7447605
H   -3.3579795   1.6602515   1.2535354
H   -2.1926459   0.6973748   1.1773162
O   -3.5688829   2.5052784  -2.5879455
H   -3.3523840   3.2380008  -3.1642243
H   -2.8467766   1.8879151  -2.7031681
O   -5.7442938   0.7675516  -2.7967067
H   -6.3980772   0.8953081  -3.4837996
H   -5.1271183   1.4892259  -2.9155846
O   -1.1779646  -0.4274664  -0.0983148
H   -1.1756722  -0.0980131  -0.9968172
H   -0.2537687  -0.5628979   0.1099436
O   -4.2303279   2.8918800   0.1356460
H   -4.1923326   3.7989049   0.4384881
H   -3.9124333   2.9265677  -0.7663469
O   -3.2262907  -2.4538629  -0.1453674
H   -3.6753612  -2.1995994  -0.9513059
H   -2.3857221  -1.9980974  -0.1850350
O   -3.9963649  -1.3866883  -2.7150803
H   -4.1921640  -2.0781858  -3.3470180
H   -4.7347061  -0.7818400  -2.7848090
O   -6.6873951   1.4175069  -0.1154115
H   -6.5347159   1.1492239  -1.0212616
H   -5.9645017   2.0121403   0.0838059
O   -4.2661382  -1.1980112   1.8313128
H   -3.7769234  -0.3558334   1.8912385
H   -5.2209307  -1.0448435   1.7005591
H   -3.9000704  -1.7716616   1.1319522
34
   Energy =     -683.8853290687  kJ/mol
O    0.5464682  -2.2474313  -1.1278179
H    0.0606615  -2.0661526  -1.9321692
H    0.8803704  -3.1366800  -1.2444255
O   -3.4870703   3.6673529  -2.4773168
H   -3.4145982   4.6168642  -2.3823045
H   -2.5863168   3.3692919  -2.6024336
O   -2.2026571   3.0060663   1.2820524
H   -2.3402848   2.9940835   2.2290299
H   -1.3942309   2.5110188   1.1508028
O    2.0076457   0.1342920  -0.9777807
H    1.7253422  -0.7795942  -0.9466661
H    2.9226956   0.1123980  -0.6983965
O    0.9988468   0.8461835  -3.4844102
H    1.5655664   0.6925891  -2.7287059
H    1.6018119   1.0507472  -4.1988597
O   -1.3517931  -1.2804359   0.5991556
H   -0.7241643  -1.8562347   0.1628196
H   -1.5608639  -1.7298838   1.4177747
O   -0.3476919   1.3014180   0.2295294
H   -0.6640732   0.4234325   0.4414151
H    0.5899017   1.1878084   0.0750553
O   -3.1624451  -0.1309860  -1.2702030
H   -2.5114786   0.0234035  -1.9544966
H   -2.7034701  -0.6588950  -0.6171293
O   -0.9245051  -1.1135520  -3.0788527
H   -1.3471521  -1.5355367  -3.8266158
H   -0.3343187  -0.4691200  -3.4690305
O   -1.3194484   2.0351695  -2.3433072
H   -0.5678325   1.8971806  -2.9194008
H   -0.9787728   1.8787368  -1.4627845
O   -3.9097361   2.1630695  -0.4637615
H   -3.8947142   2.7846116  -1.2158555
H   -3.6683790   1.2603771  -0.7449712
H   -3.3375845   2.4727116   0.2635279
34
   Energy =     -683.8577211403  kJ/mol
O   -1.7159475  -0.2592224  -2.4617177
H   -2.5577932  -0.6052360  -2.7573894
H   -1.1178433  -0.4291303  -3.1892160
O   -2.3424659  -3.5557708   0.6142353
H   -1.9101934  -4.1368798   1.2397783
H   -1.7270647  -2.8329048   0.4934164
O   -4.4055012  -0.2257789   2.1685012
H   -3.5799097   0.2003515   1.9390172
H   -5.0625070   0.2209601   1.6350044
O   -5.0380725   1.7203278  -2.0022106
H   -5.4223369   2.4378922  -2.5054933
H   -4.1674801   2.0359213  -1.7607133
O   -4.4035124  -0.8300921  -2.9542459
H   -4.7112066  -1.0950496  -3.8208329
H   -4.7493642   0.0544844  -2.8369331
O   -2.0064526   1.0054433   1.3019403
H   -2.0973645   1.5692707   0.5340309
H   -1.5330734   1.5410938   1.9382121
O   -6.3590550   0.5139431   0.1736249
H   -6.0243863   1.0956557  -0.5086204
H   -7.1890837   0.9089571   0.4398346
O   -0.9001728  -1.3640858   0.0976214
H   -1.1461054  -0.6040731   0.6246404
H   -1.0956344  -1.1051422  -0.8027087
O   -2.3851056   2.1110302  -1.2832221
H   -1.8997308   2.8934751  -1.5440717
H   -1.9899562   1.4029829  -1.7915304
O   -5.9768523  -2.1336287  -0.8813301
H   -6.3654274  -1.2968881  -0.6269173
H   -5.3891826  -1.9152925  -1.6043964
O   -4.6040576  -2.5961002   1.2326658
H   -5.1620085  -2.5248986   0.4352909
H   -3.7346212  -2.9865132   1.0232771
H   -4.5072650  -1.7321929   1.6759275
34
   Energy =     -683.0812524496  kJ/mol
O    1.5918182   0.4676225   4.2802286
H    1.3372750   0.5996813   3.3672010
H    2.0240535   1.2843026   4.5293422
O    1.1520226  -3.7377167   0.6005043
H    0.2380757  -3.6317713   0.3372024
H    1.3854040  -4.6185500   0.3080713
O   -1.6504095  -1.1522278   1.8555090
H   -2.3777241  -0.5365333   1.9437418
H   -1.6576033  -1.6507347   2.6723874
O    4.5956784  -1.2862880   2.1510141
H    4.0766940  -1.4047742   1.3557358
H    5.3621239  -1.8448319   2.0227908
O    2.6219877  -1.4305143   0.2178557
H    2.1723254  -2.2739046   0.1694010
H    2.7803447  -1.1902478  -0.6948580
O   -1.5272985  -3.2390277   0.0974041
H   -1.8924297  -3.1235834  -0.7796382
H   -1.7037928  -2.4100508   0.5418120
O   -1.3751929  -3.0052467   3.8601845
H   -1.7682743  -3.7886474   3.4759687
H   -1.7345594  -2.9664142   4.7462990
O    0.8330758   0.3107578   1.7201245
H    0.0079440  -0.1738930   1.7090623
H    1.4214443  -0.2045843   1.1686754
O    1.3721719  -3.5299486   3.4454522
H    0.4754984  -3.3691831   3.7386796
H    1.2987657  -3.6386152   2.4974783
O   -2.0588926  -5.0136693   2.2126570
H   -2.7629622  -5.6617434   2.2243702
H   -2.1312952  -4.5962083   1.3545570
O    2.9564817  -1.6568225   4.0960672
H    3.6451369  -1.5424167   3.4142675
H    2.4662722  -0.8268108   4.2475961
H    2.3524044  -2.3891874   3.8704172
34
   Energy =     -682.8070967909  kJ/mol
O    0.0126902   4.9188539   1.3197059
H    0.1401240   4.9502901   2.2676636
H    0.8009592   4.4911618   0.9856959
O   -1.3719606   1.1389731   1.9260779
H   -0.7164919   1.2590830   2.6129444
H   -0.9387824   0.5875382   1.2748272
O    0.5133627   1.8808607   3.9272190
H    1.3894278   1.8489110   3.5433694
H    0.5461142   1.2569085   4.6521067
O    2.2210388   3.4263381   0.3679225
H    1.7616398   2.8988387  -0.2851841
H    2.8805476   3.9066173  -0.1323087
O    0.5861582   1.9924283  -1.1774655
H    0.5868214   1.9564808  -2.1337910
H    0.4710777   1.0828065  -0.9032465
O    2.8914342   1.8325507   2.4841875
H    2.7763797   2.4077641   1.7280505
H    3.7330696   2.0929852   2.8579185
O   -0.3524835   4.5315702   4.1204006
H   -0.0417613   3.6349049   4.2440706
H    0.0205380   5.0182534   4.8551425
O    2.1971147  -0.8187943   1.8502446
H    2.6412547   0.0127829   2.0147747
H    2.9061735  -1.4530177   1.7460933
O    0.1433565  -0.3972703   0.1299203
H    0.8903549  -0.6966068   0.6478415
H   -0.2505508  -1.2006422  -0.2096116
O   -3.1167417   4.3150143   3.5033118
H   -2.2983102   4.5714638   3.9278761
H   -3.6879324   5.0762680   3.6037373
O   -2.0873906   3.4800185   1.2946674
H   -1.2978844   4.0386781   1.1651871
H   -1.8411414   2.5483634   1.4481790
H   -2.6490732   3.8216901   2.0157491
34
   Energy =     -682.3936528372  kJ/mol
O   -0.2264196   0.1416810   2.7755097
H   -0.4926444   1.0513027   2.6429803
H   -1.0412746  -0.3208779   2.9701937
O    3.0957529   2.6200344   4.0520168
H    2.6450434   1.8523883   4.4033452
H    2.4029910   3.2680915   3.9257069
O    1.9947948   0.0419241   4.5159531
H    1.1418946  -0.0053386   4.0844687
H    1.8485922  -0.3440293   5.3793858
O   -0.8743292   2.8323378   2.3072381
H   -0.3485113   3.4084352   2.8617455
H   -1.7790727   3.0891536   2.4842585
O    2.6078314   1.8197302  -0.0601136
H    1.9210042   2.4859500  -0.0765679
H    2.1356127   0.9898298   0.0041218
O    0.9393312   4.4062649   3.5875555
H    1.3000962   4.9555417   2.8918581
H    0.7585409   5.0144162   4.3040177
O    1.5397429  -0.6931428   0.7307388
H    1.2143372  -1.3688914   0.1363263
H    0.8114691  -0.5294501   1.3296321
O    2.0284471   5.3687720   1.3613904
H    2.3050241   6.2389003   1.0746271
H    1.4912721   5.0383965   0.6415666
O    0.4015621   3.6227052  -0.0776341
H   -0.2367081   3.3484409   0.5805766
H   -0.1027990   3.6881375  -0.8883065
O    3.8315697  -0.8670991   2.4792530
H    3.1657040  -1.0791866   1.8254235
H    3.3463676  -0.7940902   3.3008976
O    4.1635483   1.6095870   1.9629795
H    3.8141358   2.0877301   2.7385281
H    4.2326684   0.6521642   2.1383353
H    3.6280343   1.7863981   1.1666453
34
   Energy =     -682.1256332709  kJ/mol
O   -1.2978407  -1.9707802  -0.9368787
H   -2.2400334  -2.0774637  -0.8074850
H   -0.9941548  -2.8353118  -1.2129426
O   -3.2773237   2.5687234   3.4483204
H   -2.6964521   2.7612613   4.1840979
H   -2.6872043   2.4114096   2.7115283
O   -2.3172054   1.5023914   1.2054770
H   -2.2677431   1.8989399   0.3359058
H   -1.5990182   0.8701069   1.2220508
O   -0.8133034   0.3839414  -2.4297628
H   -0.9350428  -0.4908879  -2.0613818
H   -0.5090587   0.2277086  -3.3235624
O   -4.9261020   0.6411433  -1.0413055
H   -4.1753358   1.2060715  -1.2231226
H   -5.4495491   0.6726777  -1.8418428
O   -0.6935524  -0.7741043   1.5108862
H   -0.6571292  -1.2708751   0.6937305
H    0.1801690  -0.8703060   1.8893138
O   -2.6754796   2.1186824  -1.5319530
H   -2.0149765   1.5976261  -1.9881189
H   -2.6378523   2.9766895  -1.9541607
O   -3.2502623  -1.5053057   2.5166759
H   -3.5523284  -1.7058015   1.6310073
H   -2.3302860  -1.2652115   2.4078189
O   -3.9643582  -1.8391331  -0.2271955
H   -4.3325507  -1.0158083  -0.5472297
H   -4.6322123  -2.4946064  -0.4276374
O   -6.3873991   0.8777065   1.3298822
H   -6.9282715   1.6638378   1.4027242
H   -5.9043657   0.9937447   0.5119182
O   -4.6971625   0.4551523   3.2422183
H   -5.3795986   0.6192563   2.5643270
H   -4.1304740  -0.3010782   2.9989793
H   -4.1660939   1.2560266   3.4117822
34
   Energy =     -682.1109435518  kJ/mol
O   -1.6981862  -0.4508818  -1.0594379
H   -2.5624737  -0.0405857  -1.0367324
H   -1.6216496  -0.8001791  -1.9471229
O   -2.8942191  -3.5649262   4.1242002
H   -2.3515491  -3.6889748   4.9026426
H   -3.4780421  -2.8415070   4.3515030
O   -4.5847015  -1.3035815   3.8694112
H   -5.3978822  -1.2053662   4.3643274
H   -4.1470241  -0.4570058   3.9565850
O   -3.6758354   2.5896273   1.5195214
H   -4.2781145   3.3247639   1.6321507
H   -2.8405183   2.9966988   1.2906341
O   -4.1929700   0.6374003  -0.3758936
H   -4.9143923   0.8625062  -0.9630294
H   -4.1003578   1.4006075   0.1940091
O   -1.1883674   3.3928301   1.0456686
H   -0.6656906   2.6605584   0.7194197
H   -0.8982826   4.1439176   0.5283972
O   -3.0077460   1.0006380   3.6904926
H   -3.3019566   1.6196454   3.0225695
H   -2.7750895   1.5487049   4.4397222
O   -0.8054608  -0.4637767   2.6416434
H   -0.4122290   0.0273878   1.9205488
H   -1.4699819   0.1250551   2.9987709
O    0.0452752   0.9951590   0.3988432
H    0.9637419   0.9400302   0.1357253
H   -0.4278930   0.5132472  -0.2791863
O   -4.3098116  -1.7931928   1.0515004
H   -4.6839649  -1.5792691   1.9059577
H   -4.3304800  -0.9680755   0.5671395
O   -2.0376621  -2.5550493   1.9116360
H   -2.8528515  -2.3114147   1.4338348
H   -1.5105715  -1.7658920   2.1387745
H   -2.2371624  -3.0882676   2.7041407
34
   Energy =     -681.6516524892  kJ/mol
O    0.3079654   2.9835156  -1.6306684
H    0.1530171   3.9212911  -1.7421109
H    1.2596139   2.8910488  -1.6714883
O   -0.8282057  -2.5016182  -0.2230731
H   -1.0337606  -2.2526369  -1.1239653
H   -1.6791123  -2.6814871   0.1762470
O   -0.8177946  -1.5959497  -2.7368495
H    0.0668661  -1.7984005  -3.0405606
H   -0.9111209  -0.6543733  -2.8802905
O    1.3529289   0.5306407  -5.2154078
H    1.0992599   0.3865224  -6.1268535
H    0.5500605   0.8265529  -4.7868175
O    3.5503185   2.0339981  -4.3561064
H    2.8224434   1.6253413  -4.8241329
H    3.9000521   2.6779298  -4.9716464
O   -0.7428086   1.2186403  -3.5443177
H   -1.5957675   1.5306713  -3.8458952
H   -0.4561682   1.8773796  -2.9120590
O    1.9449769  -1.5732475  -3.4754614
H    1.9193682  -0.9725725  -4.2200318
H    2.4927858  -2.2997555  -3.7720130
O   -0.7385594   1.5994762   0.5482976
H   -0.7669816   2.1064434   1.3594867
H   -0.3833817   2.2058742  -0.1013035
O    2.9379658   2.3436242  -1.7682102
H    3.6293953   2.7960198  -1.2853906
H    3.2444846   2.3350950  -2.6747556
O    2.5929933  -0.3743420  -1.0093752
H    2.4340730  -0.8084695  -1.8473065
H    2.7940336   0.5316972  -1.2428854
O    0.6295592  -0.5990150   0.5760090
H    0.0645768  -1.3548556   0.3276436
H    1.3985662  -0.5204657  -0.0195108
H    0.1179104   0.2313569   0.6057363
34
   Energy =     -681.5635892198  kJ/mol
O   -2.4272669  -2.2800515   3.3950017
H   -2.7640960  -1.8869084   2.5901192
H   -3.1752218  -2.7492923   3.7640922
O    1.2894423  -2.2188426  -0.8597580
H    2.2066514  -2.1807620  -1.1301809
H    0.7951468  -2.0899132  -1.6690172
O   -1.0283512   0.8711258  -2.1775712
H   -1.3489915   1.3862870  -2.9176049
H   -1.0093352  -0.0289657  -2.5021093
O    1.6931685  -1.8862016   3.3156774
H    1.3042311  -1.1890992   2.7878260
H    1.8791012  -1.4734206   4.1588215
O    0.1735551  -0.8799333   1.3638383
H   -0.2977410  -0.0794270   1.1337928
H    0.6076016  -1.1442697   0.5529245
O   -0.7902685  -1.8993561  -2.6853801
H   -1.4508453  -2.3769056  -2.1839461
H   -0.8276911  -2.2854004  -3.5602633
O   -3.3158102  -1.1793337   0.9421155
H   -2.8105275  -0.3838897   0.7753533
H   -4.2291533  -0.8968066   0.8992898
O   -1.7530957   0.9891481   0.4191700
H   -1.9173963   1.8797553   0.7284845
H   -1.5663011   1.0898817  -0.5140029
O   -0.1266395  -4.2429003   0.5151525
H   -0.9543297  -3.9862414   0.1090659
H    0.5318749  -3.7010314   0.0808851
O   -2.4111308  -3.1341362  -0.8052271
H   -3.1399163  -3.7125163  -1.0292792
H   -2.7989664  -2.4682829  -0.2377114
O   -0.2163229  -3.5534860   2.9590791
H    0.5455076  -2.9864566   3.1833056
H   -1.0611659  -3.1027262   3.1468068
H   -0.1734773  -3.8544780   2.0318501
34
   Energy =     -681.5476573626  kJ/mol
O    3.6907114  -0.3376331  -1.1063972
H    3.7365792  -0.0420478  -0.1973445
H    4.4536281  -0.9055064  -1.2128362
O   -0.8926512   5.4079427   0.7275298
H   -1.8089936   5.3633551   0.9998894
H   -0.4366304   4.8116398   1.3210945
O    0.6968191   3.6580954   1.9879642
H    0.4901587   2.7458830   1.7854521
H    1.5943398   3.7754571   1.6772647
O    3.3015319   0.8236700   1.4064409
H    3.6564285   0.5052935   2.2362217
H    3.5057986   1.7586019   1.4010739
O    3.9432336   3.9551386  -1.6905483
H    4.8529034   4.0874713  -1.9567063
H    3.6821635   3.1428384  -2.1239789
O    0.5573703   1.0135010   0.9323115
H   -0.0082124   0.2714189   1.1451062
H    1.4394726   0.7131474   1.1503356
O    3.4770900   3.5587179   1.0595452
H    4.0369503   4.1472931   1.5654967
H    3.6820490   3.7586119   0.1463719
O    0.2992426   2.1782705  -1.6192414
H    0.3478910   1.7562040  -0.7617191
H    1.1255319   1.9515319  -2.0454889
O    2.8816192   1.6675024  -2.6894597
H    3.2232650   0.8979310  -2.2346090
H    2.8941516   1.4244126  -3.6149874
O    2.0328761   5.9376137  -2.1222276
H    2.7726083   5.3304519  -2.1207987
H    2.1056486   6.4025011  -2.9555553
O   -0.1552959   4.6772763  -1.5732857
H    0.0123668   3.7160210  -1.5812274
H   -0.5011253   4.9696987  -0.7089496
H    0.6436380   5.1785768  -1.8234617
34
   Energy =     -681.1066391109  kJ/mol
O   -2.1723836   2.0899569  -2.4611634
H   -1.2638716   2.3455209  -2.3025941
H   -2.1564243   1.1330925  -2.4585113
O   -4.7082678   0.2999134   0.0400282
H   -4.3086717  -0.2367261  -0.6442176
H   -5.6426728   0.2955538  -0.1666588
O   -0.2081543  -0.0168832  -3.7492558
H   -0.4537430  -0.9351852  -3.6385362
H   -0.2974107   0.1437988  -4.6884395
O   -0.8056148  -2.4932882  -2.6470697
H   -0.8232745  -3.3792261  -3.0085297
H   -0.1274071  -2.5228366  -1.9725236
O   -2.6425783  -0.6029534  -1.4875415
H   -2.3921472  -1.3606380  -2.0157931
H   -2.1083439  -0.6746359  -0.6967783
O    1.0687944  -1.8003469  -0.6448650
H    1.4996891  -1.0550417  -1.0628376
H    1.7867997  -2.3263699  -0.2932694
O   -1.1723072   2.0480922   1.2354572
H   -1.0809183   1.0968049   1.2859718
H   -0.4962282   2.3215147   0.6157729
O   -1.0550300  -0.7704800   0.8347207
H   -1.3609284  -1.3427567   1.5381244
H   -0.2383688  -1.1711588   0.5374460
O    0.3563328   2.6632943  -1.1155434
H    0.8132344   3.5020366  -1.1755723
H    1.0109127   2.0144990  -1.3733051
O    1.8194230   0.4489677  -2.0659495
H    1.2634701   0.3106826  -2.8325295
H    2.7017809   0.5453774  -2.4237218
O   -3.2503049   2.4165516  -0.1976813
H   -2.5163909   2.3617011   0.4430583
H   -2.9194734   2.4270680  -1.1156277
H   -3.8945784   1.6964902  -0.0612670
34
   Energy =     -679.9102866663  kJ/mol
O    0.8820575   2.2092963  -0.3790552
H    1.3443093   2.7493203  -1.0197958
H    0.3682019   1.5980909  -0.9065320
O    0.8010337   2.3742775   3.7170114
H    1.3544286   1.7769550   3.2142080
H    1.3744747   2.7104105   4.4055108
O   -1.7778921   1.3774646   4.3061678
H   -2.2575217   2.1145749   3.9287091
H   -0.8572839   1.6295401   4.2369599
O   -0.5668627   3.7645667   1.6275401
H   -0.0226517   3.4867493   2.3640882
H   -0.1907461   3.3178209   0.8693807
O   -3.4459857   0.5891086  -1.7663601
H   -3.9954388  -0.1609724  -1.9929237
H   -3.7418861   1.2880554  -2.3492559
O    1.8648089   0.7259813   1.7346908
H    2.7523728   0.3708253   1.6905789
H    1.7861447   1.2729704   0.9533675
O   -3.0456272   3.1414861   2.4549479
H   -2.2343507   3.4809532   2.0775306
H   -3.5668574   3.9214007   2.6444300
O   -0.3297466  -0.9962513   1.1982363
H   -0.4588042  -0.7196791   0.2912064
H    0.4520750  -0.5241443   1.4841055
O   -0.6639640   0.1251185  -1.4321916
H   -1.5856060   0.2775051  -1.6400516
H   -0.3420141  -0.4167796  -2.1522929
O   -4.0079104   0.9306457   1.1048164
H   -3.7950705   1.8126000   1.4092947
H   -3.8231000   0.9497923   0.1660247
O   -2.3859784  -0.3772112   2.5920745
H   -1.5989435  -0.6361730   2.0766132
H   -2.1483712   0.2210438   3.3254362
H   -3.0703627   0.0179955   2.0196975
34
   Energy =     -679.6467343097  kJ/mol
O    0.9180755   1.4988656   0.7472746
H    1.7008297   1.9960950   0.9837279
H    1.0614080   1.2448741  -0.1642052
O   -4.3791855  -0.8290735   2.9258506
H   -5.2349982  -0.4762390   3.1686339
H   -3.7534006  -0.1735263   3.2332632
O   -2.2653562   0.7667684   3.3508529
H   -2.1701323   1.4805854   2.7205761
H   -1.4978260   0.2140347   3.2051342
O    1.0462415   0.6694537  -1.9121145
H    1.8467441   0.8329361  -2.4104320
H    0.9232703  -0.2784136  -1.9598312
O   -1.6493624   0.5457553  -2.8758595
H   -2.0008725   0.8551751  -3.7104559
H   -0.8013537   0.9820758  -2.7961289
O    0.0339199  -0.6790370   2.3021246
H    0.6800528  -1.0757446   2.8860652
H    0.5135417   0.0142718   1.8492039
O   -1.6702366   2.5278715   1.1272128
H   -0.7393136   2.3616687   0.9802085
H   -1.7362893   3.4802391   1.1941779
O   -1.4079329  -2.3274789   0.5290435
H   -0.9767858  -2.2223061  -0.3188374
H   -0.8536490  -1.8444121   1.1416339
O   -0.2821392  -1.7661638  -2.0599764
H   -0.1142581  -2.5571508  -2.5718425
H   -0.9635863  -1.3045427  -2.5482253
O   -3.3455876   1.0913681  -0.6165048
H   -2.8079385   1.6483919  -0.0539134
H   -2.8274417   0.9844495  -1.4139661
O   -3.6773483  -1.1708851   0.5157194
H   -4.0205613  -1.0695645   1.4235325
H   -3.5875013  -0.3063945   0.0721328
H   -2.8344811  -1.6625189   0.5081804
34
   Energy =     -679.6086435846  kJ/mol
O   -1.7483856   1.5387361   1.6435791
H   -0.8171582   1.7312427   1.5358389
H   -1.8116004   0.5901806   1.5335901
O   -5.3537101   1.6368695  -0.4405390
H   -6.0336419   1.7334098   0.2259623
H   -5.1528614   0.7011910  -0.4446293
O    1.0045451   2.0924164   1.0019276
H    0.9971899   2.6664457   0.2362334
H    1.4607028   2.5965961   1.6754068
O    0.9791504   2.6043782  -1.7552576
H    1.4839816   1.7962214  -1.8440238
H    1.4201589   3.2273948  -2.3325038
O   -1.8016614   2.2507067  -2.3857916
H   -0.8599016   2.3730974  -2.2676388
H   -1.9001708   1.3184670  -2.5783440
O   -0.1892248  -1.7177286  -1.0047952
H    0.1486134  -2.5970342  -1.1737281
H    0.5926726  -1.1725233  -0.9197134
O   -4.2508744  -0.7977794  -0.6706113
H   -3.6355375  -1.0205951   0.0276472
H   -3.7136419  -0.7631216  -1.4618327
O   -2.1408213  -0.5340322  -2.6627290
H   -2.2365664  -0.9096081  -3.5377300
H   -1.4274846  -1.0324025  -2.2644463
O   -1.9890001  -1.2079188   1.0910680
H   -1.9988304  -1.8473964   1.8029830
H   -1.3195868  -1.5305025   0.4880117
O    1.9066780   0.1033775  -0.7267014
H    1.7902274   0.5933411   0.0870715
H    2.8040575  -0.2261208  -0.6820670
O   -3.0610065   2.6910995  -0.2163483
H   -3.9751868   2.3547483  -0.2740366
H   -2.5753591   2.2733974   0.5197611
H   -2.5878287   2.5786318  -1.0623030
34
   Energy =     -678.2602463414  kJ/mol
O   -1.0336746   0.1796953   0.6401954
H   -1.5758469  -0.4432218   0.1565895
H   -1.2807383   1.0353201   0.2898857
O    0.0647277  -4.2804877   1.4702918
H   -0.7461965  -3.9680298   1.8710701
H   -0.1153561  -4.2771708   0.5303929
O   -0.5219369  -3.8386482  -1.2433657
H   -1.2426621  -3.2154921  -1.1534607
H   -0.8588652  -4.5115063  -1.8346291
O    3.5399961  -0.8059553  -0.8484062
H    4.1385104  -0.1450141  -1.1959527
H    4.1124347  -1.4698673  -0.4644972
O    1.6612478  -0.3986858   1.2240766
H    2.2232330  -0.3144918   0.4540537
H    0.7805035  -0.2113547   0.8999658
O   -2.4657128  -2.0205523  -0.3405018
H   -2.6619854  -2.4185806   0.5073789
H   -3.3202190  -1.9087465  -0.7566388
O    2.2319582  -3.2550118  -1.7649984
H    1.2840800  -3.3449140  -1.6685832
H    2.3726588  -2.3164574  -1.8881659
O   -2.3914499  -3.0700998   2.1743058
H   -2.1235727  -2.3407262   2.7329713
H   -3.0683022  -3.5219910   2.6778100
O   -1.1414639  -0.9505276   3.1995886
H   -1.1947700  -0.4514175   4.0143885
H   -1.1507438  -0.2865583   2.5104515
O    3.9122470  -3.4685212   0.2617420
H    3.3785941  -3.6962929  -0.4993007
H    4.5096941  -4.2088060   0.3660815
O    2.0631453  -2.8022067   1.9466270
H    2.8343602  -3.1219971   1.4415059
H    1.8745574  -1.8651479   1.7503084
H    1.2795067  -3.3620221   1.7894557
34
   Energy =     -677.7215377312  kJ/mol
O   -1.3805743   3.1686295  -3.6111112
H   -0.9573499   3.2341454  -4.4669383
H   -1.0092895   3.8902889  -3.1039558
O   -0.2106092   1.8139017   0.8834114
H   -0.6722241   0.9807375   0.9761495
H   -0.8938369   2.4420698   0.6500533
O   -2.6344325  -0.3160684  -2.0172584
H   -3.1930922  -0.9714073  -2.4347289
H   -3.1355661   0.4972963  -2.0734207
O    1.3319117   2.7067507  -4.6911147
H    1.2514370   1.7586296  -4.5889313
H    1.9078309   2.8185656  -5.4472005
O    2.0655317   3.6885018  -2.0399436
H    1.3429744   4.2812059  -1.8338756
H    1.9880068   3.5338225  -2.9811744
O   -3.5393625   2.3666666  -2.1704159
H   -3.0117451   2.7090652  -2.8916887
H   -4.4393162   2.5957181  -2.4016516
O   -0.1854852   0.7071186  -3.0247123
H   -0.8504255   0.0650227  -2.7768848
H   -0.6721097   1.5223947  -3.1445985
O   -2.1860661   3.6692710  -0.0538509
H   -2.7388491   4.0392456   0.6341905
H   -2.8000905   3.2443693  -0.6524191
O   -0.4557321   5.0072238  -1.7663938
H   -0.5420789   5.9587622  -1.8208932
H   -1.0211603   4.7564237  -1.0361599
O   -1.4607139  -0.6053138   0.5668527
H   -2.0078926  -0.6639420  -0.2160966
H   -1.8332940  -1.2493390   1.1687388
O    1.3210575   1.4472154  -1.0806599
H    0.8201609   1.0149679  -1.7979119
H    1.7191829   2.2857037  -1.3816901
H    0.7640655   1.5826184  -0.2909690
34
   Energy =     -677.6237078910  kJ/mol
O    3.0646957  -1.1487519  -1.9848567
H    3.2054195  -2.0949623  -1.9577624
H    3.0752003  -0.8782320  -1.0669461
O    1.9628862   5.6916599  -2.1886903
H    2.6654806   5.2528759  -1.7094398
H    2.3965984   6.4143379  -2.6419909
O   -0.2739983   2.1362295  -1.8508686
H   -0.0307707   1.3014270  -2.2506141
H    0.1685763   2.1339266  -1.0023559
O    3.2803964   0.0802792   0.4985625
H    4.0619926   0.6081451   0.3363397
H    3.4894857  -0.4224455   1.2855827
O    5.2625875   1.7064832  -0.4738929
H    6.1611447   1.8219602  -0.1654917
H    5.3557602   1.4126832  -1.3799016
O    0.9675944   0.0492712  -3.4306181
H    0.4124710  -0.5549860  -3.9231244
H    1.5578221  -0.5174607  -2.9343343
O    1.3116881   2.1242682   0.5167247
H    0.9097041   2.3319738   1.3600031
H    1.8444271   1.3482637   0.6895179
O    2.6508116   2.1328870  -4.5113861
H    2.1485541   1.3238162  -4.4165533
H    3.4241673   2.0008439  -3.9633562
O    4.8067888   0.7750606  -3.0288046
H    5.4583551   0.5108567  -3.6780418
H    4.3296890  -0.0294960  -2.8265285
O    3.1787077   3.6325945  -1.0193585
H    2.5558490   3.2746940  -0.3870567
H    4.0172976   3.2389246  -0.7792706
O    0.9226055   3.7223353  -3.4606430
H    0.3916841   3.1819548  -2.8455844
H    1.3101623   4.4956953  -3.0090905
H    1.6100720   3.1870259  -3.8999827
