61
   Energy =    -1172.1809601923  kJ/mol
O   -0.7031557   2.4088292  -1.3558016
H   -1.4536830   2.9130580  -1.6693514
H    0.0327442   2.7219678  -1.8813934
O   -0.9291539  -0.4920340   1.5853981
H   -0.9524288  -0.6663921   0.6447022
H   -1.7820909  -0.7856234   1.9050148
O   -0.4207652  -0.3138040  -1.1204062
H   -0.6586930   0.5750778  -1.3833334
H   -0.3632601  -0.7999707  -1.9427118
O    1.7292573  -1.1539045   2.2691306
H    1.8950598  -0.8634411   1.3724747
H    0.7844859  -1.0527678   2.3832784
O    3.8550588  -2.0747001  -1.4933063
H    3.2039196  -1.4801951  -1.1212407
H    3.3400124  -2.7788237  -1.8867378
O    1.6437950   2.9282817  -2.6421834
H    1.8107871   3.6487497  -3.2495472
H    1.8785593   2.1411583  -3.1332779
O    5.1117759  -2.5960377   0.9152631
H    4.4233946  -3.0113850   1.4343673
H    4.7520703  -2.5541632   0.0294247
O    0.5474482  -1.6064948  -3.4131294
H    0.9327399  -2.4394455  -3.1418458
H    0.0842971  -1.8096647  -4.2255729
O   -0.2401921   2.3054873   1.5067918
H   -0.5187549   1.4028729   1.6602239
H   -0.4014398   2.4512197   0.5747979
O    4.9896394  -0.1210685  -2.9269743
H    4.7587295  -0.9822703  -2.5793204
H    5.6541449  -0.3009689  -3.5917447
O    0.9539850  -4.4543186   0.0384863
H    1.5754260  -4.2826429   0.7457274
H    0.5517937  -5.2911764   0.2703535
O    3.1011890   2.2200449  -0.3892060
H    2.6714058   2.6968112  -1.0990169
H    2.8500888   2.6929671   0.4039804
O    2.1686114  -0.3389284  -0.2680131
H    1.2847245  -0.2787031  -0.6299082
H    2.5054623   0.5559673  -0.3073127
O    5.6636785   1.2574120  -0.5269092
H    4.8561640   1.7709855  -0.5306073
H    5.6357866   0.7605670  -1.3443554
O    1.8860321  -3.8285246  -2.4080714
H    1.5345928  -4.1599739  -1.5819461
H    2.0761863  -4.6141899  -2.9203435
O    3.6632828   0.6666784   3.0915570
H    2.9353046   0.0486125   3.0291589
H    3.2865660   1.5078953   2.8340887
O    2.7190230  -3.6318954   2.0557874
H    2.2998589  -2.8063674   2.2979779
H    2.7792942  -4.1202488   2.8765977
O    2.3687645   0.6516365  -3.8108433
H    3.2609792   0.3991363  -3.5740993
H    1.8490887  -0.1386547  -3.6651443
O    2.2923320   2.9398082   2.1034365
H    2.3213869   3.7594202   2.5966334
H    1.3594269   2.7445952   2.0172317
O    5.5341195  -0.1726127   1.5705582
H    5.3936924  -1.1115191   1.3449022
H    5.6132832   0.3768667   0.7680677
H    4.8306310   0.1594765   2.1596307
61
   Energy =    -1171.0688318322  kJ/mol
O   -4.1271110   0.7394715  -4.1069464
H   -4.9257498   0.8511367  -4.6222699
H   -4.3750867   0.1344510  -3.4081549
O    2.9711641  -1.0971774  -0.6198316
H    3.8541594  -0.9303539  -0.2906805
H    2.8420721  -0.4405356  -1.3039427
O    0.8799054  -0.3417653   1.2104806
H    1.6199068  -0.5827023   0.6535259
H    0.7196301   0.5803676   1.0108963
O   -0.5652880  -2.8183874  -1.5760742
H   -0.7691275  -2.7671943  -0.6424361
H    0.3248140  -3.1684143  -1.6084887
O   -2.5155069  -3.0053221  -3.5075090
H   -2.8115345  -3.8731029  -3.7816904
H   -1.8328130  -3.1783309  -2.8595520
O    2.1585648  -3.3700174  -1.8979843
H    2.5812740  -2.6606417  -1.4142961
H    2.6415059  -4.1557190  -1.6424609
O   -3.4258991  -0.6563050   0.3619434
H   -4.0849924  -0.6292591   1.0552801
H   -2.7205258  -1.1934081   0.7222488
O    2.4887052  -0.1355379  -5.1494168
H    2.2826099  -1.0688988  -5.1023698
H    3.2388676  -0.0850108  -5.7414933
O    0.0924967   1.3272632  -5.6193806
H    0.9526899   0.9129331  -5.5541935
H   -0.5291261   0.6059540  -5.5237276
O   -2.7383164   2.9100470  -2.9740258
H   -3.2870302   2.2995800  -3.4660568
H   -2.6117773   2.4878049  -2.1245844
O   -1.1407561  -2.0518222   1.0191379
H   -0.4374870  -1.4134116   1.1361667
H   -1.0998450  -2.6001485   1.8024104
O   -4.3914550  -1.2082923  -2.2963177
H   -4.1087912  -1.0865362  -1.3901567
H   -3.8242444  -1.9014148  -2.6335187
O    2.1263502   0.5726636  -2.5076264
H    1.2154924   0.2823021  -2.5509811
H    2.4705844   0.4148462  -3.3865164
O    1.5829222  -2.6374634  -4.5756051
H    1.8880932  -2.9506890  -3.7243639
H    1.6651004  -3.3956208  -5.1537879
O    0.2313522   2.3425934   0.4310442
H    0.1387123   2.9791745   1.1395875
H   -0.6668918   2.1482258   0.1641545
O   -1.9644430   1.4141359  -0.7927303
H   -2.5939093   0.8873717  -0.3006501
H   -1.4837788   0.7795231  -1.3238421
O   -1.7847700  -0.5285315  -4.7615189
H   -2.6502653  -0.1259829  -4.6927904
H   -1.9510490  -1.4683831  -4.6916513
O   -0.4671771  -0.2021655  -2.3976933
H   -0.4682878  -1.1075853  -2.0877497
H   -0.9132087  -0.2376017  -3.2436551
O    1.3092642   3.1863380  -2.0626879
H    1.7832159   2.3663482  -2.1999385
H    0.9249399   3.0982712  -1.1906843
O   -0.4140427   3.1974600  -3.9378448
H   -1.3198260   3.1077601  -3.5861401
H    0.2448021   3.2217731  -3.2184575
H   -0.2116308   2.4913835  -4.5802395
61
   Energy =    -1170.9755642854  kJ/mol
O    1.2436788   1.9485157  -5.4613361
H    1.5238148   2.6153403  -4.8346623
H    1.2512604   2.3959674  -6.3072562
O    0.0810172  -1.9807660  -4.8955419
H   -0.0737222  -2.5219316  -5.6695230
H    0.9886591  -1.6903797  -4.9833668
O    2.3639711  -0.4414248  -4.6904150
H    2.1597768   0.4018736  -5.0941524
H    3.3196872  -0.4603621  -4.6445962
O   -0.1785157  -2.4235707  -2.1147228
H   -0.3486629  -2.5646012  -3.0458573
H    0.4685728  -1.7188294  -2.0931039
O    3.5622686  -0.9939769  -0.3552537
H    4.3126546  -1.4193083  -0.7698203
H    3.9188397  -0.1874842   0.0166037
O    2.0869313   3.4169773  -3.3201460
H    2.0990855   4.3716218  -3.2541354
H    1.4615877   3.1381757  -2.6515158
O    1.8079988  -2.3782200   1.2514433
H    2.5468740  -1.9767141   0.7945980
H    1.5455412  -3.1068347   0.6892263
O    5.0170138  -0.2435510  -3.8014992
H    5.2145895  -1.0060511  -3.2579840
H    5.8002600  -0.1216734  -4.3377105
O   -1.1798209   0.5948629  -4.6243659
H   -0.8847249  -0.3067677  -4.7501911
H   -0.4506001   1.1314729  -4.9344269
O    4.0104343   1.5690250   0.3974728
H    4.6694262   1.9979045   0.9430399
H    4.1716569   1.9064754  -0.4834277
O    3.4528536  -4.2326678  -2.6103386
H    2.7515009  -4.3283798  -1.9662928
H    3.6539989  -5.1283099  -2.8809252
O    0.5724602   2.1339939  -1.5442441
H    0.8905169   1.2557974  -1.7527197
H   -0.3690090   2.0941408  -1.7112732
O    1.5560430  -0.3535917  -2.0869945
H    2.3083772  -0.5430495  -1.5266818
H    1.9145323  -0.3420345  -2.9742392
O    1.2371251   1.7319018   1.1042643
H    0.9344099   2.0542359   0.2555503
H    2.1893538   1.6891224   1.0189317
O    5.3017224  -2.3629434  -2.0209406
H    6.1309632  -2.7583705  -1.7528953
H    4.7370163  -3.1071758  -2.2284897
O   -1.7145899  -0.8538866  -0.3896601
H   -1.8910659  -0.0765743  -0.9192762
H   -1.3862655  -1.5003343  -1.0142876
O    1.2895872  -4.2490058  -0.8212181
H    0.8423186  -5.0657688  -0.6005368
H    0.6453536  -3.7509076  -1.3239233
O    4.4096736   2.1491993  -2.2033773
H    4.6025611   1.3779090  -2.7360657
H    3.6931440   2.5856643  -2.6637411
O   -1.9695543   1.3257903  -2.1708732
H   -2.8077717   1.7853545  -2.2160798
H   -1.8052242   1.0375700  -3.0685234
O    0.0777332  -0.5201538   1.3954956
H   -0.6164488  -0.6351049   0.7194162
H    0.7229426  -1.2517224   1.3690807
H    0.5193651   0.3454303   1.3065516
61
   Energy =    -1170.8907465498  kJ/mol
O    1.2919157   3.2334822  -2.0218504
H    1.5946428   3.5982910  -1.1905129
H    1.5917556   3.8585797  -2.6815476
O   -0.0016328  -1.2107048  -2.7689338
H    0.6817732  -0.5424424  -2.7216817
H   -0.0988353  -1.3887771  -3.7041841
O    1.8177674   0.5817279  -1.9238130
H    1.7106476   1.5225007  -2.0628209
H    2.7643559   0.4542694  -1.8640145
O   -2.9117665  -2.4227727   0.7811282
H   -2.6017570  -1.8153488   0.1097255
H   -3.7551244  -2.7335981   0.4525155
O    2.4774813  -1.5984740   2.0270816
H    3.0310706  -2.1069325   1.4347472
H    1.9004414  -1.1007315   1.4481786
O    2.0422218   3.7417268   0.5891153
H    2.3512077   4.5772715   0.9387496
H    2.7638981   3.1335946   0.7478913
O    0.4955579  -2.9178796   3.3920860
H    0.0157641  -3.3621381   2.6933130
H    1.2757098  -2.5677422   2.9624139
O    4.3369993  -0.1142005  -1.0274480
H    5.1986584  -0.0865356  -1.4429351
H    4.2011206  -1.0380852  -0.8181032
O   -1.6747872  -0.5348579  -0.6409894
H   -0.8248418  -0.4990567  -0.2026262
H   -1.4630422  -0.6717660  -1.5641749
O    3.3505887   0.4965990   3.4454804
H    4.0344243   0.3763794   4.1040906
H    3.2281145  -0.3730470   3.0652606
O    1.1548384  -3.2810176  -1.1458013
H    0.7148931  -2.6453605  -1.7099285
H    0.5278663  -3.4529273  -0.4435163
O    0.0943051   2.1631919   1.7281484
H   -0.8041578   2.3076718   1.4319368
H    0.5888753   2.8952682   1.3602955
O    0.7712331  -0.1495949   0.4756462
H    0.6055797   0.6628960   0.9534208
H    1.2160472   0.1290418  -0.3245746
O    0.7159729   1.1435138   4.2370475
H    1.6400119   0.9308601   4.1075037
H    0.4749281   1.6487399   3.4608418
O    3.5966697  -2.6677633  -0.2726327
H    2.7585541  -2.9231270  -0.6576039
H    4.1569928  -3.4350954  -0.3870474
O   -2.8663230  -0.4929078   2.8689206
H   -2.9967404  -1.2157733   2.2554811
H   -2.8020138   0.2840950   2.3139592
O   -0.6440800  -3.9759161   1.0281826
H   -0.7972996  -4.9203282   1.0067141
H   -1.5136971  -3.5893972   0.9270862
O    3.9297507   1.9073547   1.0409763
H    3.8180880   1.4620869   1.8806901
H    4.0862456   1.2014561   0.4140251
O   -2.5264859   1.5692405   0.9028851
H   -2.3838786   1.0186248   0.1332510
H   -3.2728246   2.1205238   0.6685423
O   -0.7708886  -0.9120106   4.2780685
H   -1.5783877  -0.7505527   3.7545592
H   -0.2902540  -1.6974852   3.9552596
H   -0.1944492  -0.1248039   4.2925209
61
   Energy =    -1170.7685850148  kJ/mol
O   -2.6111147   0.3861643  -2.2786440
H   -2.2530571   0.6454678  -3.1274124
H   -3.5313991   0.6458899  -2.3169898
O   -0.6758770  -1.9672685   0.8565515
H   -1.2873395  -2.2507450   1.5359673
H   -1.1369293  -2.1330392   0.0344796
O   -1.4378888  -2.0070936  -1.7249153
H   -1.5175106  -2.6952562  -2.3851757
H   -2.0365656  -1.3211927  -2.0198342
O    2.0269099  -0.8922515   0.7077073
H    1.2619014  -0.9826644   1.2755442
H    1.6813841  -0.9959883  -0.1786909
O    2.7963458  -2.8783177  -3.1680281
H    2.4326121  -3.7550097  -3.0457163
H    2.1842511  -2.2991605  -2.7144112
O   -1.1727498   0.8326805  -4.5481684
H   -0.8879182  -0.0208582  -4.8740423
H   -1.4651556   1.3022724  -5.3290868
O    4.9950245  -2.1587102  -1.6498083
H    4.3230495  -2.5417788  -2.2133322
H    4.7607347  -2.4461391  -0.7675702
O   -0.9624860  -3.8363459  -3.7180522
H   -1.5397809  -4.4658360  -4.1497050
H   -0.2757743  -4.3727028  -3.3223257
O   -1.0198475   0.9836373   0.0646755
H   -0.9010804   0.1088702   0.4341727
H   -1.5825170   0.8478260  -0.6974332
O    2.6438911  -1.4863455  -5.4522181
H    2.8294923  -2.1641615  -4.8026268
H    3.0641124  -1.7998056  -6.2528479
O    1.2072966  -4.2247120   0.1613918
H    0.6504812  -3.5096308   0.4687464
H    2.0956532  -3.9527767   0.3910108
O    1.1162771   1.2957448  -3.0653641
H    1.0072867   1.9671087  -2.3921310
H    0.3349011   1.3751965  -3.6121641
O    1.1658557  -1.1433230  -1.8450863
H    0.2509914  -1.4238489  -1.8584958
H    1.1607294  -0.2875904  -2.2735097
O    3.6109992   0.8444394  -4.1465199
H    2.7415807   1.1564914  -3.8963476
H    3.4430928   0.0643898  -4.6748962
O    1.1467277  -5.0007177  -2.4017581
H    1.3298203  -5.9397338  -2.4257791
H    1.1120201  -4.7867973  -1.4696183
O    3.4681908   1.3695560  -0.0145019
H    2.7660914   1.9649617  -0.2760354
H    3.0210017   0.6569212   0.4415954
O    3.7312574  -2.9919969   0.7433058
H    4.2281519  -3.2043296   1.5331552
H    3.2616275  -2.1879385   0.9641885
O   -0.2111764  -1.5222451  -5.3197018
H    0.7387243  -1.5151161  -5.4358449
H   -0.3866140  -2.3235022  -4.8266908
O    1.0153414   2.6369781  -0.6859361
H    0.3216303   2.1148655  -0.2834256
H    0.8316094   3.5344090  -0.4089675
O    4.7949918   0.3545322  -1.9537317
H    4.3714683   0.5513192  -2.8105212
H    4.3030157   0.7582776  -1.2140461
H    4.9037769  -0.6065326  -1.8244800
61
   Energy =    -1170.6038548762  kJ/mol
O    0.3871951   2.8851152  -1.2504315
H    1.0026905   3.1376997  -0.5625233
H    0.5347666   3.5213824  -1.9498870
O   -1.2747119  -1.7493753  -1.6693055
H   -1.6637532  -1.8652872  -2.5359441
H   -0.6475042  -1.0353072  -1.7814149
O    0.7334626   0.1239246  -1.4011079
H    1.6544879  -0.0908922  -1.5474548
H    0.6839618   1.0704928  -1.5330534
O   -2.0764254  -1.6815916   1.0898967
H   -1.2177566  -1.2610603   1.1310388
H   -2.3250931  -1.6296019   0.1672307
O    2.1595106  -2.1805911   2.3264685
H    2.5310626  -2.7113088   1.6220970
H    1.5572469  -1.5826317   1.8842309
O    2.0378926   3.2314559   0.8811651
H    2.5422605   4.0232705   1.0668908
H    2.6857913   2.5271608   0.8880107
O    0.1986203  -3.2985078   3.9348390
H    0.9638792  -3.0580465   3.4129113
H   -0.3927370  -3.7217483   3.3127335
O    3.3345862  -0.7634757  -1.1140004
H    3.2217118  -1.6786702  -0.8580128
H    4.0556632  -0.7774615  -1.7430502
O   -2.2145568   2.1842648  -0.3203765
H   -2.8671586   2.5011133  -0.9445312
H   -1.3840729   2.5328279  -0.6438753
O    3.4876202  -0.1864380   3.5044508
H    4.2959629  -0.3522043   3.9891724
H    3.2250840  -1.0456273   3.1747240
O    0.2780271  -3.9345675  -0.6654201
H   -0.1966853  -4.1709057   0.1312251
H   -0.2519282  -3.2450621  -1.0648957
O    0.2853357   1.9213815   2.5749377
H   -0.5956953   2.2949891   2.5822208
H    0.8173736   2.5703823   2.1149541
O    0.3451102  -0.4702664   1.2340556
H    0.5251529  -0.2095713   0.3310196
H    0.3093538   0.3539135   1.7191330
O    1.1222119   0.6288463   4.8499522
H    1.9761453   0.2894938   4.5825781
H    0.8835049   1.2480771   4.1604427
O    2.7781797  -3.2660573  -0.1524673
H    3.3317427  -4.0230670  -0.3431389
H    1.8962187  -3.5462258  -0.3963970
O   -2.7065671  -0.2980421   3.4138873
H   -2.7324248  -0.7687877   2.5810720
H   -2.6746117   0.6258481   3.1663856
O   -1.2903371  -4.1861269   1.7255801
H   -1.9594388  -4.8665525   1.7975185
H   -1.7797959  -3.3885215   1.5253131
O    3.7024442   1.1808534   0.9988761
H    3.6876454   0.7437050   1.8500715
H    3.6120958   0.4712714   0.3631231
O   -2.4074308   2.3687463   2.3993106
H   -2.5068782   2.3816085   1.4475774
H   -2.9724540   3.0762648   2.7091776
O   -0.7247572  -1.1179062   4.8305154
H   -0.0140666  -0.4503327   4.8685957
H   -1.4779405  -0.8037637   4.2955248
H   -0.3898770  -1.9739392   4.5030275
61
   Energy =    -1169.9928991910  kJ/mol
O   -0.8216801   1.1649646  -0.8607749
H   -1.3543638   1.8656997  -0.4851823
H   -0.3704041   1.5755306  -1.5980922
O   -0.2050236  -2.6979835   0.4102321
H   -0.7462554  -3.0725441   1.1049434
H    0.3155098  -3.4337834   0.0885262
O    0.3456076  -0.0956869   1.2996074
H    0.0855377   0.3492070   0.4932054
H    0.4537865  -1.0115979   1.0441555
O   -2.0157755  -3.1470826   2.3837779
H   -1.7910739  -3.6302857   3.1786836
H   -1.9945092  -2.2274953   2.6478955
O   -1.9048227   0.1016327   5.4768631
H   -1.0020437   0.1388583   5.7922289
H   -1.8241271  -0.0553924   4.5362875
O   -2.4302530   2.8746089   0.5440874
H   -2.0378797   3.0470436   1.3997513
H   -2.7341134   3.7305386   0.2425839
O   -3.4458864  -2.1533836   5.9441420
H   -2.8895527  -1.3747405   5.9518162
H   -2.8586722  -2.8653449   5.6908796
O    1.0451668   1.5297986   3.3524663
H    1.0091389   0.9270446   2.6100104
H    1.8005082   2.0887961   3.1712691
O   -2.1343315  -1.3905390  -1.2571574
H   -1.5039371  -1.9353453  -0.7863705
H   -1.7580299  -0.5110151  -1.2309642
O   -3.3183221   2.3327086   4.9938913
H   -2.8141904   1.6503436   5.4367011
H   -3.5194713   2.9669629   5.6817225
O    0.9606266  -2.6591772   4.9721212
H    1.0116889  -1.7597821   5.2951263
H    1.7896718  -3.0568400   5.2374506
O   -3.9533821   0.7417260   1.4587863
H   -4.2753090   0.1687883   0.7631164
H   -3.6317571   1.5179850   1.0007135
O   -1.9163510  -0.4508989   2.8286416
H   -2.6455094  -0.0312375   2.3725016
H   -1.1469180  -0.2321800   2.3032978
O   -5.4015217   0.8105127   3.7811137
H   -5.0421105   0.9199080   2.9009390
H   -4.8335559   1.3407182   4.3398159
O    0.8953801   0.0759504   5.6914776
H    1.1008641   0.6190974   4.9308075
H    1.4218284   0.4460383   6.3998125
O   -4.7753952  -2.9479699   2.0776720
H   -3.8535962  -3.2008895   2.1242510
H   -4.8417439  -2.4295490   1.2759932
O   -1.4506841  -3.9504276   4.9971190
H   -1.4017954  -4.8278333   5.3760918
H   -0.5803363  -3.5787913   5.1393595
O   -1.4091752   3.1226736   2.9927259
H   -2.0416260   2.9014137   3.6760276
H   -0.6397173   2.5915399   3.1968896
O   -4.5937864  -1.3003468  -0.2158216
H   -5.2482276  -1.3817829  -0.9093099
H   -3.7563186  -1.4335992  -0.6593785
O   -5.2763912  -1.6893895   4.2329813
H   -5.1086759  -2.1721934   3.4017428
H   -4.5953685  -1.8892490   4.9026453
H   -5.3487956  -0.7289143   4.0766785
61
   Energy =    -1169.7611282107  kJ/mol
O   -2.0938322   3.5303982  -1.9618667
H   -1.9412623   3.5220994  -1.0171420
H   -2.6401503   4.3020650  -2.1099148
O    1.0566198  -3.9562896  -0.9783929
H    1.4857110  -4.8109665  -0.9429042
H    0.2219950  -4.0879924  -0.5290523
O    2.6317163  -1.6842568  -0.1252044
H    2.1030008  -2.4548630  -0.3313046
H    2.1680694  -1.2614239   0.5973571
O   -1.2144573  -1.2414192   0.8335534
H   -0.8679914  -0.9225074   0.0004221
H   -0.5364624  -1.0258471   1.4736338
O   -3.2834843   0.5789073   0.6070515
H   -4.0532279   0.4708533   1.1653260
H   -2.6921595  -0.1242335   0.8749681
O   -1.4764273  -3.8099341   0.1373006
H   -1.7665354  -4.3846952   0.8453530
H   -1.4118501  -2.9449432   0.5416169
O    0.9353512   2.2444443   1.2781784
H    1.4296639   2.9538484   1.6883637
H    1.2774933   2.1984508   0.3856121
O   -1.9816198  -2.8631439  -4.3459174
H   -2.5465860  -3.0982177  -3.6101153
H   -2.2152679  -3.4839681  -5.0357268
O   -2.1145189  -0.0435885  -4.7260712
H   -2.5540097   0.2002078  -3.9116619
H   -2.1060447  -1.0005091  -4.7169878
O    0.2941745   3.1283060  -3.3873478
H   -0.5402996   3.3806323  -2.9925877
H    0.8216980   2.8143114  -2.6531968
O    1.1443379  -0.3901976   2.0106099
H    1.4975281  -0.5227388   2.8901216
H    1.1421537   0.5596141   1.8935453
O   -1.7725040   3.0221053   0.6363513
H   -0.8902845   2.7956303   0.9300333
H   -2.2818163   2.2226463   0.7679476
O    0.4068594  -2.3151925  -3.1179145
H    0.6834631  -3.0239909  -2.5374436
H   -0.3257569  -2.6820893  -3.6123955
O   -3.2725241  -3.1728494  -1.9783205
H   -2.7275145  -3.5019163  -1.2638062
H   -4.1282808  -3.5756576  -1.8324529
O    3.4798425   0.0312875  -2.0255476
H    3.2842222  -0.6502718  -1.3828495
H    4.4356351   0.0750214  -2.0455269
O    1.4843103   1.7623096  -1.2874412
H    2.3470527   1.4046863  -1.4963245
H    0.8859682   1.0230327  -1.3937786
O   -2.7355948   0.8748221  -2.1942108
H   -3.2223329   0.6557037  -1.3999033
H   -2.6560881   1.8282459  -2.1715604
O   -0.3501116  -0.2392539  -1.5071490
H   -0.1206326  -0.9427204  -2.1140472
H   -1.1506563   0.1391794  -1.8701473
O    2.0297574  -0.5022829  -4.4038335
H    1.5902130  -1.2813774  -4.0637399
H    2.6147667  -0.2292250  -3.6973954
O    0.1550397   1.1315548  -4.9392608
H    0.8900243   0.5178697  -4.7511816
H   -0.7086143   0.6832670  -4.8662845
H    0.1951949   1.9193847  -4.3648940
61
   Energy =    -1169.5552411085  kJ/mol
O   -3.0395176  -1.2807983   2.0689041
H   -3.8434548  -1.4624782   2.5552463
H   -2.8607387  -2.0898670   1.5900543
O   -0.3319687  -4.1715380   2.6960675
H   -1.0282693  -4.2019207   2.0402522
H   -0.5110975  -4.9154412   3.2708476
O   -2.0444026  -3.3667607   0.6911901
H   -2.5710422  -3.7320390  -0.0194954
H   -1.3214735  -2.9214470   0.2496921
O    1.9019958  -3.4388271   1.1652355
H    1.3236544  -3.8913977   1.7788741
H    2.3325792  -4.1414560   0.6786538
O    0.7302653  -2.6780287  -3.0408098
H    0.4773121  -2.5275925  -2.1301864
H    0.2468741  -3.4630545  -3.2975562
O   -2.7796554   0.5686070   0.0491362
H   -3.3738481   1.3182979   0.0765209
H   -3.0421973   0.0270544   0.7932086
O    3.4143993  -2.8151560  -2.4303476
H    3.4571569  -3.5831871  -1.8610047
H    2.5357501  -2.8453424  -2.8083895
O   -2.9846601  -3.6210513  -1.9631088
H   -3.8830836  -3.7943842  -2.2435407
H   -2.8566044  -2.6877147  -2.1314413
O   -0.5737314  -1.4237481   3.5812749
H   -0.4039562  -2.3535525   3.4313040
H   -1.4336189  -1.2707066   3.1900934
O   -0.2189719  -0.2570823  -3.7008069
H   -0.2912799   0.0313652  -4.6104336
H    0.1335978  -1.1449345  -3.7579425
O    0.6998269  -6.3200278  -1.3487573
H    0.1267366  -5.9149795  -1.9994144
H    0.6049515  -7.2605788  -1.4978006
O   -0.0120171   0.4641685   0.1390542
H   -0.9353443   0.7127149   0.1783339
H    0.3164157   0.6205223   1.0242302
O    0.0960491  -2.1982247  -0.4421585
H    0.7996678  -2.5523778   0.1013004
H    0.0860765  -1.2624524  -0.2419534
O    1.6818515   0.9499511  -1.9644852
H    1.1666984   0.6117945  -2.6966864
H    1.0634297   0.9923711  -1.2353718
O   -0.9258896  -4.9288902  -3.1989268
H   -1.7233976  -4.5537916  -2.8259209
H   -1.2107799  -5.3309550  -4.0193124
O    3.2752619  -1.0406932   1.3343784
H    2.6595150  -0.4727175   1.7970993
H    2.9219001  -1.9224823   1.4502864
O    3.0534920  -5.0805603  -0.7260059
H    3.7688572  -5.7071047  -0.6185540
H    2.3207619  -5.6057527  -1.0471457
O   -2.6675050  -0.9987239  -2.3677329
H   -1.8907528  -0.6757346  -2.8240060
H   -2.7347233  -0.4472251  -1.5885140
O    1.1710264   0.3448515   2.5906335
H    0.6083986  -0.2810903   3.0461533
H    1.3662726   1.0136474   3.2467144
O    3.5245495  -0.6080792  -1.1650371
H    3.5134304  -1.4521082  -1.6546055
H    2.8345236  -0.0000085  -1.4910738
H    3.4425215  -0.7546815  -0.2038063
61
   Energy =    -1169.1866618539  kJ/mol
O    2.2618043   1.7731883  -4.0586498
H    2.8450698   1.8449578  -4.8139655
H    1.4742975   1.3521620  -4.4027736
O   -1.6493003  -0.1894823   2.8014447
H   -1.3640027  -1.0668017   2.5469505
H   -2.1007935  -0.3165555   3.6356254
O   -3.0184385   1.4942280   0.9120433
H   -2.6196704   0.8653993   1.5132169
H   -3.2029621   0.9869114   0.1218331
O   -1.0521060  -1.4429712  -0.8860738
H   -1.9639947  -1.2236126  -1.0763156
H   -1.0903680  -1.9406974  -0.0695838
O    0.8213043  -1.8437993  -2.8628538
H    0.1303133  -1.9300834  -2.2063954
H    0.9184893  -2.7238664  -3.2260181
O   -0.6302080  -2.4999749   1.6675750
H    0.3254996  -2.4540954   1.6483568
H   -0.8217388  -3.3829884   1.9829389
O   -2.3272075   1.4058642  -3.4923778
H   -2.8589802   1.8609183  -4.1450606
H   -1.9195186   2.1067613  -2.9840626
O    2.9876026   0.1964283   2.4469417
H    3.4520240   0.2649036   3.2808932
H    2.1562982   0.6459556   2.5976384
O    3.8341313   1.6444674   0.1586438
H    3.5551593   1.0068354  -0.4982057
H    3.6804567   1.2085694   0.9966345
O    1.5904403   3.9990563  -2.4794393
H    1.9242289   3.3402808  -3.0880864
H    0.6670808   3.7747127  -2.3657354
O   -3.4001899  -0.1149826  -1.4735624
H   -4.2845805  -0.4322979  -1.6552643
H   -3.1641959   0.3946309  -2.2484509
O    0.1022305   0.3098530  -4.6157250
H   -0.7455975   0.6391184  -4.3180283
H    0.2475815  -0.4815964  -4.0977171
O    0.6016133   1.3554709   2.2030439
H   -0.1437263   0.9424994   2.6386752
H    0.4794789   1.1535766   1.2755887
O    2.0249539  -2.1567685   1.3036174
H    2.6728630  -2.8596698   1.3482806
H    2.4354501  -1.4226996   1.7602211
O   -1.9383637   3.9357972   0.4794657
H   -2.5775200   4.6200346   0.6773284
H   -2.3678786   3.1225176   0.7439362
O   -0.8932551   2.9460981  -1.8538874
H   -0.5128503   2.2336939  -1.3404445
H   -1.3638350   3.4789128  -1.2131734
O    2.5256483   0.2101574  -1.8213960
H    2.2664652  -0.6735772  -2.0815663
H    2.5695959   0.6989682  -2.6429700
O    0.2764575   0.9171135  -0.4551622
H    1.1038253   0.7387886  -0.9018322
H   -0.2360266   0.1172479  -0.5710343
O    0.6906893   4.0483770   1.5735070
H   -0.1752368   4.1819879   1.1885766
H    0.6337783   3.1943717   2.0016277
O    2.5636019   3.8466258  -0.1464048
H    1.8515300   3.9430601   0.5137768
H    3.0518831   3.0110335  -0.0216943
H    2.2169320   3.9223881  -1.0553964
61
   Energy =    -1169.1533710678  kJ/mol
O   -3.8854077   2.7779773   1.1030268
H   -3.0726423   2.7638691   1.6080662
H   -4.5532582   3.0530894   1.7308328
O    1.2887444  -0.8621487  -4.0313821
H    1.8383747  -1.0751991  -4.7852835
H    1.6551129  -0.0465408  -3.6901943
O    2.1521815   1.4460915  -3.0737781
H    2.2238256   1.5154583  -2.1219868
H    1.6048201   2.1888160  -3.3279574
O    0.4214364  -0.5766285  -0.0434681
H    0.6479132  -1.3736991  -0.5222560
H   -0.1683262  -0.1036469  -0.6302558
O   -1.5968730  -0.5560045   1.8443507
H   -1.5623257  -1.1550413   2.5898791
H   -0.8260639  -0.7778785   1.3223579
O    0.7452791  -2.5863681  -1.9883013
H    1.0249850  -2.0669108  -2.7418130
H    1.3543852  -3.3241674  -1.9660910
O    0.7806859   3.3507486   0.9799730
H    1.4474896   2.7238172   0.7003643
H    1.2660458   4.0154565   1.4682766
O   -3.3684972  -1.7967082  -3.8752056
H   -3.0197182  -2.3658009  -3.1893936
H   -3.8045901  -2.3932898  -4.4832884
O   -4.7285314   0.3526375  -2.5938180
H   -4.3777416  -0.3793885  -3.1007064
H   -4.4588877   0.1721148  -1.6935097
O   -3.4615884   4.1446767  -1.3169346
H   -2.5060008   4.1445490  -1.2649386
H   -3.7471479   3.7655251  -0.4859406
O    2.3047615   1.3581607  -0.1728640
H    3.1754094   1.1191699   0.1444796
H    1.7734265   0.5754830  -0.0281230
O   -1.5502550   2.2776522   2.2943245
H   -1.4658086   1.3260251   2.2384148
H   -0.7357087   2.6131920   1.9204546
O   -1.3297122   0.0224579  -4.0958128
H   -1.9640365  -0.6807615  -4.2335313
H   -0.4813203  -0.3802086  -4.2800465
O   -2.0655533  -2.9109633  -1.7687848
H   -2.2549798  -3.7597620  -1.3693983
H   -1.1169238  -2.9115754  -1.8950894
O    0.3813136   3.5875392  -3.7584628
H    0.7822363   4.3823769  -4.1096685
H    0.0736113   3.8385898  -2.8877481
O   -0.7516497   3.5929548  -1.3361546
H   -0.2208211   3.7316728  -0.5520440
H   -0.9062393   2.6487589  -1.3573032
O   -3.5198161   0.3401871  -0.1020430
H   -3.1225975  -0.2324552   0.5538148
H   -3.7812463   1.1200750   0.3871200
O   -1.2613745   0.9153250  -1.5046342
H   -2.1150851   0.7350670  -1.1115227
H   -1.3427519   0.6068804  -2.4069041
O   -2.0190945   2.5694828  -4.8809689
H   -1.2642622   3.0818622  -4.5919244
H   -1.7312386   1.6592870  -4.8136356
O   -4.0257789   2.7096957  -3.3260916
H   -3.2660948   2.6795135  -3.9377734
H   -4.2981665   1.8128835  -3.0545799
H   -3.8352881   3.2720298  -2.5517021
61
   Energy =    -1169.1255314750  kJ/mol
O   -3.3186671   1.9186072  -3.5462378
H   -3.7629208   2.2432106  -4.3292593
H   -3.9998099   1.8999662  -2.8742644
O    0.2483806  -2.1212951   2.5239522
H    0.7042063  -1.8302218   1.7344266
H    0.9466379  -2.4082170   3.1121391
O   -0.8004362   0.4740476   3.2583669
H   -1.7485571   0.4188370   3.1405964
H   -0.4863640  -0.4153538   3.0965795
O   -3.3309029  -1.6164212   0.7852658
H   -2.9462406  -2.4401600   1.0841645
H   -2.6044467  -1.1470893   0.3755827
O   -4.6684940  -1.4499625  -1.6280394
H   -5.4258854  -2.0119279  -1.7905340
H   -4.3533397  -1.7158307  -0.7644173
O   -1.6490872  -3.7721096   1.4610554
H   -1.8429344  -4.5412278   1.9965289
H   -0.9483050  -3.3220190   1.9324088
O   -4.2915849   2.3379508   1.0654744
H   -4.2229264   1.6697341   1.7471075
H   -4.8480736   3.0155495   1.4489214
O    1.2601802  -2.8244837  -1.9752212
H    0.4857843  -3.3679441  -1.8309544
H    1.9329950  -3.4385670  -2.2686035
O    0.4356427  -0.6054719  -3.5471220
H   -0.5088957  -0.7529418  -3.5029512
H    0.8176330  -1.3617817  -3.1022284
O   -1.0331943   3.1587984  -2.4862021
H   -1.3241397   3.1078669  -1.5759230
H   -1.7739455   2.8278151  -2.9937343
O   -3.6561381   0.2307656   2.7323284
H   -4.1885528  -0.0377528   3.4808494
H   -3.6715278  -0.5238166   2.1439237
O   -5.0282939   1.3960509  -1.5652162
H   -5.0185753   0.4408680  -1.5070563
H   -4.8553757   1.6925972  -0.6719016
O    1.0608460  -1.1233327   0.1937425
H    0.2067865  -0.8268111  -0.1201183
H    1.3507563  -1.7570004  -0.4622060
O   -1.1688445  -3.8482017  -1.3268760
H   -1.5643208  -4.6297106  -1.7124840
H   -1.2941876  -3.9560524  -0.3842687
O    0.3434785   2.4709530   1.8548521
H    0.0301741   1.7715392   2.4280117
H    0.6858160   3.1355352   2.4523357
O   -1.7107779   2.4428388   0.0750254
H   -1.0843352   2.6756738   0.7600135
H   -2.5679771   2.6021253   0.4695992
O   -2.2936120  -0.5672241  -3.0061025
H   -3.0399817  -1.1286333  -2.7972886
H   -2.6857462   0.2354604  -3.3492930
O   -1.4030745  -0.2125362  -0.4588350
H   -1.6586777  -0.2688676  -1.3793485
H   -1.4961632   0.7145102  -0.2402698
O    2.0072744   1.4544481  -0.2273949
H    1.5257761   1.9166407   0.4584540
H    1.8960259   0.5277826  -0.0158152
O    1.0233577   1.6900073  -2.5708183
H    0.2405047   2.2725234  -2.5695103
H    1.4117030   1.6160364  -1.6786850
H    0.8110405   0.8116261  -2.9389941
61
   Energy =    -1168.7999039990  kJ/mol
O   -0.0366507  -0.5214226  -3.9995023
H    0.4739444  -0.6083558  -4.8042300
H   -0.6034264  -1.2924836  -3.9904827
O   -3.0232280  -0.4559466   3.5722517
H   -3.3833540  -0.3603620   4.4537414
H   -2.3988547  -1.1775447   3.6450902
O   -4.9307494  -0.4159730   1.4067393
H   -4.3286047  -0.4970387   2.1461319
H   -4.8720825  -1.2581774   0.9560718
O   -1.8823542  -2.9511869   0.6860151
H   -1.6447361  -3.0090258   1.6112413
H   -1.7892989  -2.0230859   0.4719576
O    0.0723233  -3.4870525  -1.1962008
H   -0.5270119  -3.5211712  -0.4508925
H    0.5146208  -4.3356678  -1.1874655
O   -1.0956692  -2.4424250   3.3446480
H   -0.9275142  -3.0817487   4.0366309
H   -0.2411598  -2.0491994   3.1684704
O   -4.1961438  -2.3008848  -2.6083940
H   -4.4195836  -2.6640718  -1.7516436
H   -4.8779490  -2.6300428  -3.1937554
O    1.0649906   1.4572169   2.3706418
H    0.1169584   1.5685257   2.4391737
H    1.4257007   2.0753502   3.0059769
O    1.3417136   1.8536286  -0.4217709
H    1.3486340   1.8293717   0.5348978
H    1.3501112   0.9336305  -0.6851795
O   -1.5727630   1.7491481  -3.4156558
H   -2.3236670   1.2607809  -3.0787701
H   -0.9744218   1.0760455  -3.7393406
O   -4.5083118  -2.9626621   0.0587016
H   -3.6186736  -3.1536123   0.3552371
H   -5.0291745  -3.7024229   0.3706426
O   -1.4693199  -2.7115754  -3.4837023
H   -2.3825535  -2.6451567  -3.2054141
H   -1.0165929  -3.0934598  -2.7320017
O   -1.5743409   1.3585574   2.0249473
H   -2.1003304   0.9353988   2.7032711
H   -1.5748306   0.7362952   1.2978705
O    1.1945863  -1.3171813   2.4636554
H    1.2618873  -0.3641980   2.5197328
H    2.0725928  -1.6326769   2.6767711
O   -4.8801103   1.7336822  -0.2298551
H   -5.7427304   2.1466659  -0.2642385
H   -4.9675636   1.0503124   0.4343805
O   -3.3982666   0.2738419  -1.9842077
H   -4.0983540   0.7715616  -1.5623025
H   -3.8286589  -0.5160829  -2.3107540
O    0.7716425  -0.6958904  -1.3825699
H    0.6470891  -0.6474832  -2.3301956
H    0.8942234  -1.6280565  -1.2039879
O   -1.5856695  -0.3830509  -0.0557336
H   -2.2565279  -0.1539963  -0.6986444
H   -0.7703590  -0.4030483  -0.5564531
O   -2.5519736   3.2917716   0.3080320
H   -3.3869386   2.9079470   0.0408930
H   -2.2811053   2.7735179   1.0655903
O   -0.6944852   3.0376869  -1.4248582
H   -1.0144155   2.5621963  -2.2146297
H   -1.4062151   3.1515933  -0.7670957
H    0.0817097   2.5938630  -1.0340547
61
   Energy =    -1168.7423445698  kJ/mol
O   -3.3614940  -0.8374756   2.2342353
H   -4.1333242  -1.2253434   2.6461673
H   -2.8701279  -1.5848127   1.8937977
O    0.4644393  -3.7302676   2.5385806
H    0.2963691  -4.3344312   3.2614845
H   -0.4043940  -3.5089113   2.2039443
O   -1.6747661  -2.6275832   1.1745002
H   -1.0631903  -1.9957253   0.7969002
H   -2.0187965  -3.1079065   0.4216497
O    2.0275054  -1.3537773   2.0930719
H    2.7731562  -1.8022653   1.6946818
H    1.5669540  -2.0382877   2.5780350
O    1.1905405  -1.5974974  -2.2685114
H    1.0154008  -2.5294197  -2.3977324
H    0.8135318  -1.3990742  -1.4115727
O   -3.5133670   0.7133007  -0.0646504
H   -4.3268268   1.2036804  -0.1815362
H   -3.6499586   0.2096837   0.7375740
O    3.6879529  -0.7120832  -1.4846039
H    3.9233606  -1.3335798  -0.7959992
H    2.9255664  -1.1034044  -1.9106154
O   -2.2612621  -3.4588688  -1.4141643
H   -3.0172662  -3.9650250  -1.7110058
H   -2.4012942  -2.5839668  -1.7758114
O   -1.3339776   0.2937617   3.8850166
H   -2.0979042  -0.0459360   3.4193207
H   -1.5507253   0.1875914   4.8110833
O   -0.3555801   0.2342420  -3.4598846
H   -0.3710547   0.3193153  -4.4129714
H    0.2462653  -0.4909741  -3.2934669
O    2.0192392  -4.5094720   0.2578734
H    1.4241040  -4.4808654  -0.4910238
H    1.4536575  -4.3798036   1.0188955
O   -0.9007455   1.5969646   0.1931241
H   -1.8504094   1.5038461   0.1201942
H   -0.7667948   2.0412652   1.0300861
O    0.1515226  -0.9327402   0.1690937
H    0.8516106  -0.9680560   0.8206156
H   -0.1635998  -0.0297918   0.2042138
O    0.8091765   2.2613406  -1.8565386
H    0.1087809   2.2097783  -1.2064320
H    0.5382090   1.6593843  -2.5494142
O    0.3105083  -4.2313177  -2.0449252
H   -0.6260580  -4.0937638  -1.9043060
H    0.3553268  -4.9429309  -2.6832427
O    2.3945447   1.3873670   1.9150343
H    2.2985535   0.4821433   2.2103425
H    1.6028187   1.8262662   2.2254996
O    3.9000622  -2.6376944   0.5517282
H    3.3500035  -3.3912623   0.3386032
H    4.7413297  -3.0182239   0.8033580
O   -2.6666429  -0.9707902  -2.2650624
H   -1.9478298  -0.5039214  -2.6907296
H   -2.9619944  -0.3780215  -1.5742339
O   -0.1416415   2.4202842   2.6933705
H   -0.5822917   1.7913646   3.2644562
H   -0.2353525   3.2596683   3.1433747
O    2.8924793   1.5228582  -0.5998569
H    3.2254623   0.6694371  -0.9359823
H    2.1099992   1.8203851  -1.1012431
H    2.7047058   1.4782178   0.3566649
61
   Energy =    -1168.3635707294  kJ/mol
O   -4.1996070   0.6981681  -0.8750287
H   -5.0076280   0.8968126  -1.3477799
H   -3.5927029   1.3907011  -1.1356372
O   -3.3768404  -3.4505066   0.9856534
H   -4.1354016  -4.0080512   0.8136647
H   -3.3028754  -2.8990963   0.2069833
O   -2.6608493  -1.5589835  -0.8343729
H   -2.0916998  -1.7263313  -1.5853155
H   -3.2608382  -0.8768692  -1.1353458
O   -2.6789704  -1.6108167   3.0067300
H   -2.0951278  -1.2360360   2.3475499
H   -3.1370541  -2.3153095   2.5487993
O    1.5000899  -1.2350196   1.0541083
H    0.5741885  -0.9935024   1.0390297
H    1.5460541  -2.0415787   0.5410771
O   -2.1185579   2.4128323  -1.3814357
H   -1.3670886   1.8885459  -1.6576040
H   -2.1192930   3.1628515  -1.9758446
O    1.5769222  -1.4614783   3.8100278
H    0.9044876  -2.1196053   3.9848190
H    1.6979943  -1.4883086   2.8610953
O   -0.3938691  -1.9454099  -2.3350745
H    0.0905004  -2.5603796  -1.7845751
H   -0.2403051  -2.2511337  -3.2288319
O   -4.6626595   0.4558647   2.0055834
H   -4.1470284  -0.2872228   2.3183080
H   -4.4834804   0.4939032   1.0662756
O    2.1363778   1.1597048   0.0433760
H    2.1964246   0.2486280   0.3300547
H    3.0171699   1.3730344  -0.2641090
O   -0.7480685  -4.4823644   1.3369550
H   -1.6684558  -4.2735655   1.1783944
H   -0.5850785  -4.1842300   2.2316066
O   -1.4803649   2.2366543   1.3020285
H   -1.7555313   2.5680154   0.4474324
H   -2.1813623   2.4992722   1.8982548
O   -1.1249732  -0.4749173   1.1404104
H   -1.5960702  -0.7381489   0.3500763
H   -1.2332009   0.4751602   1.1790214
O    1.0506983   2.3937961   2.3557641
H    1.5945855   2.0259075   1.6595631
H    0.2001327   2.5418314   1.9428779
O    0.9210517  -3.4833321  -0.4661674
H    1.5352256  -4.1744887  -0.7130360
H    0.3200322  -3.9045516   0.1479994
O   -1.9210385   0.6131928   4.7353875
H   -2.4277779   1.3299743   4.3542173
H   -2.3228862  -0.1797365   4.3809404
O   -0.6208735  -3.2374083   3.9511737
H   -1.4048788  -2.6960519   3.8610622
H   -0.7771917  -3.7566973   4.7396880
O    0.0142680   0.8897314  -1.8761538
H    0.7567551   1.0179647  -1.2861365
H   -0.0160812  -0.0556550  -2.0216690
O   -3.4144936   2.4527249   3.2400186
H   -3.9131064   3.1752804   3.6210042
H   -4.0783390   1.8755509   2.8631490
O    0.6121356   0.8204162   4.2996102
H   -0.3465212   0.7514625   4.4681572
H    1.0083865  -0.0572425   4.1418571
H    0.7994129   1.4316438   3.5623764
61
   Energy =    -1168.3026677585  kJ/mol
O   -5.1952618   0.8495893  -0.0026529
H   -4.7091792   1.4356982  -0.5823521
H   -6.0843810   0.8450955  -0.3566276
O   -3.6457300  -1.6249423   3.2709261
H   -3.7504340  -1.6825313   2.3214148
H   -4.3076272  -2.2204155   3.6218607
O   -3.4562583  -1.1535825   0.6332994
H   -3.0841465  -1.6274179  -0.1102489
H   -4.1378755  -0.6021881   0.2496153
O   -1.5925712   0.1839048   4.2695357
H   -2.3637545  -0.3793059   4.3321558
H   -0.8701565  -0.3634077   4.5768097
O    1.0039539  -0.4287171   0.7484729
H    0.9309883  -1.3611889   0.5459301
H    0.1213763  -0.1710961   1.0140656
O   -3.3524000   2.2873758  -1.4158304
H   -3.5329581   2.9693772  -2.0624556
H   -2.8922419   2.7415117  -0.7102340
O    2.1480914   0.4160029   3.1080515
H    1.7500008  -0.1638268   3.7570297
H    1.9110318   0.0308170   2.2646738
O   -1.9299563  -2.0723670  -1.4654045
H   -1.6732509  -1.2126481  -1.7983264
H   -2.2042630  -2.5585612  -2.2427219
O   -4.6940500   1.2679307   2.8026348
H   -4.4374580   0.3935295   3.0949262
H   -4.9313257   1.1533666   1.8826203
O    1.0936503   1.4311969  -1.1904132
H    1.8416698   1.4700276  -1.7860727
H    1.2820172   0.6886921  -0.6167793
O   -0.9093847  -2.9552354   3.0385496
H   -1.8047353  -2.6225551   3.0978989
H   -0.7287423  -2.9917505   2.0994616
O   -1.9735172   3.0374173   0.7355954
H   -2.4740246   3.4802613   1.4206011
H   -1.8209644   2.1578508   1.0804747
O   -1.4315328   0.4940688   1.5421041
H   -1.4695977   0.3978058   2.4934903
H   -2.1403318  -0.0602846   1.2163012
O    0.7632442   3.5287535   0.7049055
H   -0.1915362   3.5512080   0.6437382
H    1.0307931   2.8872126   0.0471107
O   -0.0466737  -2.9769441   0.3093200
H   -0.6585535  -2.7997240  -0.4048560
H    0.3853858  -3.7930850   0.0581427
O   -0.9377633   2.8799773   4.4627460
H   -1.6785704   3.3110143   4.0369958
H   -1.2354447   1.9827230   4.6116479
O    0.5952605  -1.4046994   4.6535399
H    0.9288902  -1.8499532   5.4321872
H    0.2458163  -2.1077689   4.1063349
O   -1.3506433   0.3891429  -2.2654294
H   -2.0174495   1.0372001  -2.0390611
H   -0.5263579   0.7837145  -1.9813201
O   -3.3012112   3.5921547   3.0930187
H   -3.8586371   4.3015298   3.4122594
H   -3.8594806   2.8155070   3.1247201
O    1.2188235   2.7843883   3.0944228
H    1.5940580   1.8839488   3.1187793
H    1.0713921   3.0823236   2.1769893
H    0.3997195   2.8414998   3.6216727
61
   Energy =    -1168.0648290190  kJ/mol
O    2.5334870   1.5919905  -3.1430024
H    2.1937372   0.7723928  -3.5017236
H    3.3188831   1.7724940  -3.6591639
O   -3.1249063   0.0990440   2.5540764
H   -2.4609055  -0.5233711   2.8499711
H   -3.8247284   0.0299623   3.2031742
O   -3.8725085   0.0109541  -0.2066071
H   -3.4036954  -0.7162961  -0.6154746
H   -3.6458018  -0.0488049   0.7212314
O   -0.2489059  -1.7228330   0.3068464
H   -0.3381899  -0.7829987   0.1500311
H   -0.5481370  -1.8452891   1.2075775
O    2.4327300  -1.1363350   0.9024974
H    1.6444654  -1.5831209   0.5944835
H    3.1064095  -1.8160069   0.9098038
O   -0.9750139  -1.5268088   3.0034001
H   -0.2085934  -1.0045556   3.2394137
H   -0.9797681  -2.2452185   3.6356313
O   -1.3766921  -1.0095276  -3.7489109
H   -1.8597649  -1.3275351  -4.5113827
H   -1.7098414  -1.5312689  -3.0190829
O    0.7791028   2.6680023   3.1585289
H   -0.1451558   2.6324132   2.9129059
H    0.7908239   3.1628603   3.9775707
O    1.8753128   3.7913704   0.8180261
H    1.5309877   3.5632028   1.6812937
H    2.2075940   2.9656858   0.4663367
O    0.4205334   3.4986082  -3.0645274
H   -0.2810757   2.8489569  -3.1038862
H    1.2257244   2.9871275  -3.1413790
O   -2.2857269  -2.1556172  -1.4182583
H   -2.6769218  -3.0286714  -1.3938813
H   -1.5489833  -2.2057299  -0.8095311
O    1.4596941  -0.8487524  -3.7488534
H    0.5094618  -0.9434998  -3.8115652
H    1.8045185  -1.4419997  -4.4159404
O   -1.5503596   2.2969174   1.8757012
H   -2.2017796   1.7097925   2.2588299
H   -1.1624002   1.7915690   1.1615851
O    1.2479970  -0.1372525   3.3519036
H    1.8129946  -0.3605618   2.6124701
H    1.1886601   0.8176261   3.3287262
O   -3.7596980   2.3888667  -1.4809900
H   -3.9129715   1.5919467  -0.9737652
H   -4.6250860   2.6366548  -1.8058836
O   -1.4570540   1.5376591  -2.6394189
H   -2.3505368   1.8401847  -2.4781181
H   -1.5632710   0.7459507  -3.1664549
O    2.2737114   1.3315452  -0.4099432
H    2.5626976   1.3449687  -1.3221702
H    2.5965945   0.4979895  -0.0682083
O   -0.4043046   0.9289908  -0.1824073
H    0.5142888   1.1609459  -0.3174417
H   -0.8251946   1.1177366  -1.0209047
O   -2.2304112   4.2550607   0.0571333
H   -2.1346550   3.6895623   0.8232231
H   -2.7910986   3.7587855  -0.5388463
O    0.1293142   4.6602460  -0.8187438
H   -0.7779811   4.5200499  -0.4880688
H    0.7932580   4.3454616  -0.1766574
H    0.2563330   4.2448313  -1.6925187
61
   Energy =    -1167.2005261010  kJ/mol
O   -2.0934533   2.7947115  -1.3631412
H   -2.2609928   2.6694639  -0.4292811
H   -2.7182803   3.4683705  -1.6307716
O    2.7336652  -3.6317091   0.0797521
H    1.8773735  -4.0590029   0.0857182
H    3.3573909  -4.3421928   0.2281788
O    2.9004784  -1.3546949   1.7473224
H    2.0667859  -1.2720742   2.2099042
H    2.8272711  -2.1786993   1.2661688
O   -0.9624287  -2.0439727   0.9406384
H   -0.5022328  -1.4546473   0.3433391
H   -1.8652482  -2.0502779   0.6232609
O   -2.8299252  -2.0587447  -1.3029409
H   -2.3443224  -2.7336458  -1.7768077
H   -3.7484806  -2.3061712  -1.4072833
O    0.2026010  -4.4244253   0.0018990
H   -0.2492395  -3.6995100   0.4333955
H   -0.1471374  -4.4289387  -0.8888950
O   -0.1816625   1.6693126   2.8373665
H   -0.0616387   0.7502565   3.0756549
H   -0.0556643   2.1479730   3.6564270
O    0.8091823  -2.5699963  -4.0254460
H    1.4926704  -2.4530065  -3.3658942
H    1.2460570  -3.0239613  -4.7457984
O    0.1560596   0.1707382  -4.4355533
H    0.4355055  -0.7445315  -4.4420815
H   -0.6073726   0.1844130  -3.8586344
O    0.6922622   3.2853565  -1.7252970
H    0.9558305   2.9649178  -0.8629154
H   -0.2627022   3.2230000  -1.7228657
O    0.2870959  -1.0221577   3.0894006
H   -0.3233508  -1.4552949   2.4930799
H    0.2140745  -1.5144694   3.9068040
O   -2.4858356   2.0017362   1.2229218
H   -1.7412635   1.9348246   1.8204051
H   -3.2059459   2.3132370   1.7708814
O    2.3573575  -1.8715242  -1.9878351
H    2.6662762  -2.5571541  -1.3959464
H    1.6900215  -1.4039946  -1.4859088
O   -1.1138966  -3.8999977  -2.5362519
H   -0.4953638  -3.4842696  -3.1366174
H   -1.4615788  -4.6441938  -3.0273124
O    3.8627360   0.8463547   0.5457288
H    4.6817373   1.1182432   0.9594496
H    3.6408724   0.0194482   0.9733424
O    1.3390592   1.8384727   0.5151761
H    0.9551540   1.9275034   1.3872664
H    2.2706614   1.6909333   0.6770425
O   -1.6368477   0.2554518  -2.3272775
H   -2.0243410   1.0910550  -2.0675327
H   -2.2742938  -0.4016276  -2.0484220
O    0.4288358  -0.4355303  -0.7062954
H    0.7734467   0.3313803  -0.2491930
H   -0.2302741  -0.0826820  -1.3037262
O    3.7394771   0.4962949  -2.2790199
H    3.8835583   0.7390087  -1.3645901
H    3.4505549  -0.4153253  -2.2426358
O    1.8571339   1.7768807  -3.4128452
H    1.4110938   2.3779905  -2.7868253
H    2.5903622   1.2976435  -2.9828528
H    1.2232493   1.1596313  -3.8244022
61
   Energy =    -1167.1898949741  kJ/mol
O   -5.2414585   0.8742547   0.0049768
H   -6.1353468   0.8720433  -0.3367981
H   -4.7658437   1.4725110  -0.5709844
O   -3.6370088  -1.6301514   3.2306700
H   -3.7384997  -1.6534161   2.2793501
H   -4.3113148  -2.2248579   3.5585218
O   -3.4501075  -1.0866806   0.6063072
H   -4.1497132  -0.5603675   0.2197873
H   -3.0959962  -1.5903214  -0.1263609
O   -1.6006695   0.1649766   4.2328343
H   -0.8813051  -0.3838606   4.5445133
H   -2.3699579  -0.4029541   4.2715820
O    0.9769358  -0.4819048   0.7489794
H    0.1315033  -0.0968806   0.9788740
H    1.2755984   0.0272761  -0.0042713
O   -3.4053266   2.3138038  -1.4004121
H   -2.9376044   2.7774968  -0.7060952
H   -3.5845470   2.9849789  -2.0586334
O    2.1311633   0.3581511   3.1167254
H    1.7200009  -0.2335252   3.7465793
H    1.8978499  -0.0021556   2.2613920
O   -1.9237469  -2.1497839  -1.4164941
H   -2.1353142  -2.7731874  -2.1110866
H   -1.2054471  -2.5607430  -0.9358599
O   -4.6931414   1.2859236   2.8006143
H   -4.9478519   1.1726433   1.8851136
H   -4.4369086   0.4099656   3.0885266
O    1.1266885   1.3967549  -1.2335181
H    0.3035431   1.1809808  -1.6713816
H    1.7448147   1.5517128  -1.9474924
O   -0.9299950  -3.0347716   3.0660383
H   -0.6986894  -3.0584059   2.1377117
H   -1.8168194  -2.6754713   3.0832748
O   -1.9923030   3.0933979   0.7230564
H   -2.4829070   3.5417954   1.4116046
H   -1.8394642   2.2149145   1.0705597
O   -1.4246874   0.5555412   1.5182911
H   -2.1281447   0.0009041   1.1815764
H   -1.4628071   0.4415078   2.4677091
O    0.7698535   3.4642096   0.6925658
H    0.9950394   2.8107905   0.0306096
H   -0.1818717   3.5462208   0.6347334
O    0.0165024  -2.9331036   0.3492564
H    0.5393701  -2.1342292   0.4145271
H    0.6563418  -3.6260752   0.1872466
O   -0.9411232   2.8526813   4.4578604
H   -1.6759294   3.2984778   4.0369371
H   -1.2515759   1.9583772   4.5981835
O    0.5592401  -1.4498919   4.6570879
H    0.2023030  -2.1668101   4.1331839
H    0.8830474  -1.8721091   5.4525328
O   -1.2440802   0.5774568  -2.2168156
H   -2.0234848   1.0875005  -1.9971905
H   -1.4770763  -0.3240159  -1.9956573
O   -3.2984849   3.6115858   3.1035611
H   -3.8567570   2.8346017   3.1254554
H   -3.8507734   4.3136180   3.4470425
O    1.2134758   2.7313073   3.0901807
H    1.5848630   1.8295781   3.1239686
H    1.0672469   3.0202301   2.1696774
H    0.3946642   2.7974445   3.6168296
61
   Energy =    -1166.7968264361  kJ/mol
O   -0.2305219   3.3672421  -2.8766634
H    0.2883480   4.0473116  -3.3057679
H   -1.0421526   3.3297820  -3.3823347
O   -5.1377622  -2.0166857   0.7523346
H   -5.5380427  -2.7829686   1.1627457
H   -5.3955884  -2.0749688  -0.1674371
O   -5.7826163   0.6914373   1.4314562
H   -6.1102637   0.9086272   0.5589157
H   -5.5919655  -0.2454565   1.3898194
O   -3.2878383  -1.5541990  -2.9933369
H   -2.9486184  -0.9385252  -2.3439319
H   -2.8016235  -2.3629655  -2.8341415
O   -1.8718770   0.0370311  -4.7851816
H   -1.8153906  -0.2131708  -5.7071683
H   -2.4367279  -0.6270740  -4.3905183
O   -5.7373636  -1.6868431  -1.9386250
H   -6.3220948  -2.2673241  -2.4254336
H   -4.9079799  -1.7277880  -2.4143323
O   -3.9976408   2.3440483  -1.6779533
H   -4.8940921   2.0147276  -1.6165191
H   -3.9412190   3.0146461  -0.9975369
O   -0.3525436  -2.7735629   0.0210643
H   -1.0983214  -2.4368113   0.5173153
H    0.0515223  -3.4173965   0.6024939
O    1.0957477  -0.3532251  -0.3531233
H    0.8693631  -0.1453537  -1.2594294
H    0.6965366  -1.2087233  -0.1962646
O   -0.5472841   3.5487460  -0.1111877
H   -0.4683438   3.5352919  -1.0648326
H   -1.4681250   3.7531106   0.0504860
O   -6.4093530   0.9526113  -1.3561037
H   -7.2543327   1.2190512  -1.7178637
H   -6.2796514   0.0616643  -1.6805142
O   -2.5305579   2.7699450  -4.0582053
H   -2.4318741   1.8767059  -4.3871984
H   -3.1814049   2.6980539  -3.3602934
O   -2.4211159  -1.3358791   0.9679582
H   -3.3032655  -1.7063314   0.9886571
H   -2.4324113  -0.7305554   0.2268058
O   -1.7842513  -3.7129859  -2.2263370
H   -1.1988134  -3.4875189  -1.5036487
H   -1.2460361  -4.2416644  -2.8151279
O   -3.9042095   2.2855491   2.4615621
H   -4.5794558   1.7087580   2.1049029
H   -4.2593567   2.5812187   3.2995962
O   -3.3010979   3.9956667   0.4276294
H   -3.5597097   4.9019063   0.5940654
H   -3.5429690   3.5266453   1.2259830
O   -0.0441662   0.6378301  -2.6787024
H    0.1158858   1.5698201  -2.8257716
H   -0.3968439   0.3208460  -3.5099609
O   -2.3364611   0.2534402  -1.2300562
H   -1.5016094   0.4978615  -1.6289698
H   -2.8792746   1.0375389  -1.3100185
O   -1.6022630   0.6521852   2.6991032
H   -1.9464933  -0.1305414   2.2693406
H   -2.3400329   1.2615365   2.7145248
O    0.2473249   1.5008768   1.1827309
H   -0.4509585   1.1789566   1.7835248
H    0.5668895   0.7889493   0.5968781
H   -0.0552483   2.2735220   0.6692580
61
   Energy =    -1166.7699479812  kJ/mol
O    4.0059741   1.3723222  -0.9282136
H    4.9522246   1.5124065  -0.9571546
H    3.8495579   0.6613848  -1.5494650
O   -3.5070091  -0.9615987  -0.5330806
H   -4.2647365  -1.5012190  -0.3083357
H   -2.7782413  -1.5799204  -0.5823451
O   -3.1369582   0.2713352  -3.0897375
H   -2.5294672  -0.3888548  -3.4228368
H   -3.4379723  -0.0804314  -2.2521803
O   -1.0666494  -2.0949131  -0.9547658
H   -0.6725184  -2.7486406  -0.3775723
H   -0.5618452  -1.2978289  -0.7945137
O    2.8913085  -2.2978345   0.1889926
H    2.1473313  -2.8523768   0.4231549
H    3.6555458  -2.8637728   0.2962606
O    0.4465390  -3.3889105   1.0329439
H    0.2839229  -4.2623068   1.3887334
H    0.3773025  -2.8054056   1.7883111
O    1.1690420  -0.5536340  -4.2380379
H    0.3869226  -1.1005889  -4.1674632
H    1.4738592  -0.6855015  -5.1355616
O   -1.0385045   0.7554253   3.2484101
H   -1.5952207   0.9027188   4.0127549
H   -1.6273880   0.8526691   2.5003385
O    1.1111837   2.4355733   2.4630439
H    1.6246777   1.7030738   2.1230149
H    0.3383170   2.0266752   2.8520564
O    2.1642113   3.4420539  -1.4458301
H    1.6584577   2.9346354  -2.0803308
H    2.9005122   2.8750256  -1.2173761
O   -1.2045893  -1.8588003  -3.6499297
H   -1.5337652  -2.6121161  -4.1398376
H   -1.1217876  -2.1750930  -2.7505110
O    3.2396561  -0.8227152  -2.2524702
H    2.9514514  -1.4170798  -1.5599963
H    2.5261351  -0.8333335  -2.8901427
O   -2.1479274   1.0743711   0.8372071
H   -1.3652646   0.8099551   0.3541187
H   -2.8314837   0.4785990   0.5311718
O    0.6759924  -1.4217076   2.8805155
H    1.0854313  -1.5735697   3.7320724
H    0.0185381  -0.7466052   3.0473740
O   -2.0214384   2.7054587  -2.9782715
H   -2.4233692   3.2826692  -3.6272175
H   -2.5246222   1.8934051  -3.0350722
O    0.5019559   1.7106837  -2.7824584
H   -0.3270817   2.0965612  -3.0646757
H    0.7303933   1.0963868  -3.4798155
O    2.3127132   0.4240793   1.0036919
H    3.0495186   0.7057152   0.4617968
H    2.4947735  -0.4953132   1.1971415
O    0.0593323   0.2866874  -0.5109809
H    0.8750134   0.3487378  -0.0143269
H    0.2267202   0.7852616  -1.3105160
O   -1.8354051   3.6047986  -0.2866277
H   -1.9229531   3.4177486  -1.2210788
H   -2.1528171   2.8130945   0.1473141
O    0.5773442   3.9400192   0.4726266
H    0.7732830   3.3797674   1.2471661
H    1.2031732   3.7687652  -0.2562052
H   -0.3468471   3.8293160   0.1797089
61
   Energy =    -1166.3549585229  kJ/mol
O   -5.4377013   0.2544533  -2.9774894
H   -5.8515776  -0.1749077  -3.7259590
H   -4.6753119  -0.2893628  -2.7803151
O    0.0719700   1.4504667   2.8172283
H   -0.0800191   0.5117491   2.9247446
H    0.7591188   1.6563744   3.4506948
O   -2.1466677   3.2939751   2.6966173
H   -2.9386254   2.8062398   2.9219361
H   -1.4360504   2.6629648   2.8093131
O   -3.2693114  -0.4841536   2.1360822
H   -2.4593806  -0.8868394   2.4486643
H   -3.7199609  -1.1853379   1.6658622
O   -4.5968209  -2.0506395   0.3416694
H   -5.3244120  -1.4687704   0.1228296
H   -5.0112609  -2.8920967   0.5315125
O   -0.6507364  -1.2329648   2.7689337
H   -0.3940825  -1.8506532   3.4533613
H   -0.3506206  -1.6379243   1.9554292
O   -6.2740174   2.1976697   1.2079912
H   -7.1036253   2.5906902   1.4784294
H   -5.8075713   2.0341412   2.0274653
O    0.9558902  -0.3609687  -1.4011126
H    0.8146257   0.4235562  -0.8715692
H    1.8821823  -0.3262400  -1.6390793
O   -1.0306686   0.0817019  -3.3815644
H   -1.7241172  -0.4470537  -2.9873591
H   -0.2652665  -0.0760087  -2.8291712
O   -4.2371064   2.7722770  -3.2035107
H   -4.3888510   3.0083389  -2.2885792
H   -4.6864173   1.9344095  -3.3128220
O   -4.4818902   1.6423010   3.2472541
H   -4.1409330   0.7726840   3.0390097
H   -4.7354523   1.5863593   4.1683557
O   -6.4552008  -0.2426471  -0.3422464
H   -6.2851877   0.0364605  -1.2417162
H   -6.4581027   0.5692253   0.1644152
O    0.0245061   1.6885802   0.0370410
H   -0.9026788   1.4523992   0.0569918
H    0.2791818   1.7388212   0.9581638
O   -0.1134478  -2.2662598   0.3358664
H    0.3288027  -1.6924633  -0.2894523
H    0.2631929  -3.1313193   0.1756628
O   -2.3732341   4.8285651   0.4743508
H   -2.3704919   5.7532223   0.7210344
H   -2.1967805   4.3618470   1.2909840
O   -4.2582437   3.1042851  -0.4594315
H   -5.0398293   3.0174529   0.0859448
H   -3.8151546   3.8823494  -0.1215864
O   -3.2078875  -0.8876922  -1.9358314
H   -3.4431762  -1.6758689  -1.4466812
H   -3.0384503  -0.2290721  -1.2625099
O   -2.5892088   0.9920999  -0.0704113
H   -3.1683887   1.7494429  -0.1530758
H   -2.8459822   0.5827007   0.7556099
O   -0.5975635   3.8611763  -1.5447200
H   -1.2086379   4.3315915  -0.9780199
H   -0.1807652   3.2205853  -0.9687221
O   -1.7278692   2.5467574  -3.4212414
H   -2.6984258   2.6347627  -3.3716360
H   -1.2890108   3.0578365  -2.7152760
H   -1.4554188   1.6099528  -3.4024380
61
   Energy =    -1166.1314253015  kJ/mol
O   -0.0283551   2.6224289  -1.3592870
H    0.5276074   3.0729386  -0.7238360
H   -0.0916043   3.2299548  -2.0960116
O   -1.4590810  -1.5130597  -1.3686260
H   -1.8316112  -1.7667558  -2.2128480
H   -0.6772566  -1.0088823  -1.5931413
O    0.8034978  -0.0018492  -1.2477815
H    0.6733268  -0.0130910  -0.2997412
H    0.6112192   0.8994599  -1.5057000
O   -1.9490193  -1.7155337   1.4711792
H   -2.1237628  -1.7593446   0.5312874
H   -1.7587703  -2.6192079   1.7222361
O    2.3239232  -1.7239069   2.6236261
H    1.6538754  -1.2179358   2.1644089
H    2.7395144  -2.2483337   1.9394391
O    1.5515307   3.5069154   0.6843757
H    1.9233992   4.3848935   0.7663494
H    2.3023808   2.9195224   0.7683093
O    0.4719751  -2.8910307   4.3100898
H    1.2270169  -2.6234844   3.7864657
H   -0.0597456  -3.4170862   3.7131057
O    3.4631251  -0.4028018  -0.9560853
H    2.5800956  -0.2316970  -1.2829388
H    4.0323212  -0.2461208  -1.7092906
O   -2.4095903   1.3150548  -0.3880462
H   -1.6543003   1.7903623  -0.7336922
H   -2.2879935   0.4163959  -0.6937873
O    3.4285924   0.5183038   3.5919308
H    4.2403026   0.4973517   4.0984274
H    3.2733665  -0.3943993   3.3495897
O    0.3149321  -3.7194028  -0.1613138
H   -0.1878034  -3.0584780  -0.6370098
H    1.2116896  -3.3852222  -0.1620354
O   -0.0452322   2.1859704   2.5141577
H   -0.9717054   2.4156992   2.4454305
H    0.4043648   2.8394363   1.9787176
O    0.3820356  -0.2626365   1.3938282
H    0.2213906   0.5843968   1.8092544
H   -0.4433595  -0.7373535   1.4898385
O    0.9880718   1.1997668   4.8783433
H    0.6534250   1.7258332   4.1523151
H    1.8680633   0.9433331   4.6031925
O    3.0331295  -2.8734906   0.1757966
H    3.3408601  -2.1113301  -0.3143712
H    3.6683590  -3.5604809  -0.0251488
O   -2.7299964  -0.2670230   3.7008389
H   -2.8159035   0.6265989   3.3693102
H   -2.6937236  -0.8120244   2.9150215
O   -0.9358905  -4.1526932   2.1860724
H   -0.4015405  -4.2189727   1.3949161
H   -1.3481589  -5.0122652   2.2698697
O    3.5219640   1.7562954   1.0158225
H    3.5485088   1.3620993   1.8874623
H    3.5913357   1.0147215   0.4149007
O   -2.7665056   2.1198552   2.1876983
H   -2.8042788   1.8287753   1.2768213
H   -3.4837036   2.7482785   2.2687079
O   -0.6383243  -0.7407807   5.0927482
H   -0.0054838   0.0001503   5.0405962
H   -1.4465958  -0.5534739   4.5791345
H   -0.2261760  -1.5794742   4.8118345
61
   Energy =    -1165.7340263447  kJ/mol
O   -0.9955708  -0.1211846  -1.5199101
H   -1.2545087   0.4687222  -0.8122291
H   -1.0862422  -0.9977939  -1.1468335
O   -2.5641798  -1.4080463   1.6645349
H   -2.2588250  -1.9603161   0.9450852
H   -3.4714613  -1.6777994   1.8056900
O   -0.9600098  -2.6605319  -0.1439180
H   -0.7798336  -3.2678136  -0.8612720
H   -0.0994520  -2.4634346   0.2254655
O   -0.3607522  -1.7340032   3.4521139
H   -1.2309429  -1.5830107   3.0835753
H    0.2085420  -1.8351137   2.6895314
O    2.9436097  -4.1104308   1.3446084
H    3.7039621  -3.8948694   0.8049338
H    2.5565264  -4.8753164   0.9192053
O    1.5993438   0.1834388  -2.1460209
H    0.6472788   0.1349082  -2.0619479
H    1.7444456   0.7262456  -2.9207193
O    2.9841097  -3.6797803   4.0647126
H    3.0746153  -4.0030838   3.1685347
H    2.0787718  -3.8799077   4.3017014
O    0.6083191  -4.2418483  -1.8529145
H    0.4171991  -4.6266971  -2.7080260
H    0.8526660  -4.9865926  -1.3038227
O   -1.7705690   1.1776586   0.9730889
H   -2.4934830   1.8033683   0.9314486
H   -2.1683455   0.3732364   1.3055496
O    4.7560001  -2.7638454  -0.1642624
H    5.5922690  -2.9761013  -0.5783311
H    4.1700710  -2.5658680  -0.8945659
O   -0.7364916  -5.1042379   1.6990913
H   -0.4592635  -4.8688078   2.5842853
H   -0.9906283  -4.2732149   1.2982590
O    2.3151326   0.3182178   0.4902274
H    2.1718595   0.4572864  -0.4457127
H    1.8217910   1.0194961   0.9152853
O    1.1875193  -2.0359022   1.2548744
H    1.8555598  -2.7211410   1.2594537
H    1.6495936  -1.2523159   0.9576689
O    4.5845965  -0.6460152   1.7042762
H    3.9387752  -0.1415213   1.2100576
H    4.7900855  -1.3910355   1.1398558
O    1.2610435  -5.9905527   0.1652262
H    1.3630660  -6.9413594   0.1276851
H    0.5213831  -5.8517601   0.7564033
O    1.4194801   0.2165427   4.3145243
H    0.6715314  -0.3719151   4.2138200
H    1.2831905   0.8933861   3.6518332
O    0.1997250  -4.2347391   4.2587125
H   -0.1657120  -3.3504877   4.2385523
H   -0.1671932  -4.6280072   5.0502695
O    2.8296164  -2.3707006  -1.9862647
H    2.4042786  -1.5242860  -2.1223579
H    2.1091153  -3.0000812  -1.9615772
O    0.6987547   1.9142232   2.0993389
H    0.7377008   2.8634367   2.2147864
H   -0.1986783   1.7438470   1.8139667
O    3.5297101  -1.2014745   3.9499785
H    3.3194386  -2.1519021   4.0182355
H    3.9532375  -0.9925169   3.0960775
H    2.7370251  -0.6515957   4.0965026
61
   Energy =    -1165.5997605676  kJ/mol
O    1.9064173   1.5964988  -4.1165412
H    1.0428416   1.2009566  -4.2333091
H    2.2668428   1.6513255  -5.0013794
O   -1.7041311  -0.1527417   2.7124923
H   -2.1254646  -0.4152983   3.5306569
H   -1.5155240  -0.9770719   2.2644318
O   -3.0090315   1.5712655   0.9062878
H   -2.6561687   0.9782205   1.5693389
H   -3.1115266   1.0258083   0.1266581
O   -0.7724390  -1.2167282  -1.6004929
H   -0.3339073  -0.4508531  -1.2303894
H   -0.0656929  -1.8393544  -1.7698969
O    1.8513110  -2.3450833  -1.5780045
H    2.2202735  -3.1057085  -2.0265213
H    2.0055402  -2.5161160  -0.6491276
O   -0.9374683  -2.2073014   1.1704709
H    0.0051619  -2.3408569   1.2677459
H   -1.0517172  -1.9631961   0.2522056
O   -2.8216172   1.7882644  -3.3799104
H   -3.2315890   1.1395364  -2.8081356
H   -3.5395204   2.1220406  -3.9175530
O    2.9148922  -0.0551859   2.1685003
H    3.3813610  -0.0453520   3.0040608
H    2.0950316   0.4054478   2.3459730
O    3.9715103   1.7153382   0.1761201
H    3.7213799   1.1879449   0.9345015
H    3.7562301   1.1676311  -0.5785471
O    1.6021922   3.9014496  -2.4685075
H    0.6559226   3.7968558  -2.3711148
H    1.8590815   3.2075545  -3.0754414
O   -3.3223425  -0.1588529  -1.4708498
H   -2.5884033  -0.7633646  -1.5792485
H   -4.0922237  -0.7242578  -1.4121011
O   -0.4969589   0.3418720  -4.1550385
H   -1.2872987   0.8807317  -4.1259800
H   -0.6076347  -0.2851074  -3.4405463
O    0.5996895   1.2384026   2.0986497
H   -0.1519663   0.8314835   2.5290932
H    0.4338550   1.1199176   1.1636035
O    1.9426915  -2.4480641   1.1817519
H    2.3101572  -3.1816886   1.6743119
H    2.3572997  -1.6731265   1.5604642
O   -1.8896664   3.9952310   0.5754703
H   -2.5066292   4.6873915   0.8123714
H   -2.3400998   3.1830067   0.8062360
O   -0.9245651   3.0910714  -1.7956135
H   -1.6252516   2.8025698  -2.3801275
H   -1.3746041   3.5685708  -1.0989712
O    2.6981959   0.3289989  -1.8412367
H    2.6347767   0.6440171  -2.7426760
H    2.5928457  -0.6196524  -1.9106155
O    0.3556258   0.9921539  -0.6062235
H   -0.0836706   1.7360364  -1.0179379
H    1.2098091   0.9502008  -1.0357141
O    0.7510859   3.9659942   1.6247810
H    0.6843481   3.0918267   2.0084847
H   -0.1223809   4.1421060   1.2756511
O    2.5988002   3.8468869  -0.1241154
H    3.1419308   3.0474353   0.0103165
H    2.2356617   3.8807052  -1.0291968
H    1.8909798   3.9111607   0.5444986
61
   Energy =    -1165.5352517999  kJ/mol
O   -0.0256869  -1.9330618  -4.3310857
H    0.3814049  -1.0960874  -4.5537995
H   -0.1726879  -2.3603819  -5.1746730
O   -1.1653187  -3.1330698  -0.6453833
H   -0.3350195  -3.3281473  -1.0794331
H   -1.5034539  -3.9878073  -0.3790382
O    1.1568484  -3.3188872  -2.2541587
H    0.8286184  -2.9140607  -3.0567992
H    1.4964824  -4.1682548  -2.5353609
O   -1.0180247  -0.7396538   0.8835913
H   -1.1933362  -1.6345783   0.5933720
H   -0.3674647  -0.4096328   0.2641487
O    2.6486376   1.8160060   0.6536339
H    1.9575842   1.3596523   0.1740114
H    3.2735368   1.1292617   0.8854410
O    0.9758158   0.5659010  -4.8107885
H    1.8065885   0.7243357  -4.3629421
H    1.1203694   0.8805131  -5.7029627
O    0.7426368   2.5406623   2.5373905
H    1.5452230   2.3694590   2.0450532
H    0.4914240   1.6875708   2.8909133
O    2.8240933  -1.1705065  -1.4706188
H    2.5094043  -2.0597297  -1.6321865
H    3.2953776  -1.2300139  -0.6398353
O   -2.4487666  -1.6748512  -2.7720070
H   -2.1776408  -2.1837536  -2.0082267
H   -1.6966360  -1.7095094  -3.3627266
O    2.9602474   3.2514298  -1.6003857
H    3.1207381   2.8840162  -0.7314200
H    3.6317020   3.9254754  -1.7036453
O    2.4969902  -1.7164905   2.9874452
H    2.8505642  -1.9378143   3.8487538
H    1.7208202  -1.1890165   3.1750152
O   -0.5240999   1.7140889  -2.7806324
H   -0.1884996   1.4435077  -3.6350383
H   -1.4565795   1.5009409  -2.8106489
O    0.7587294   0.4186875  -0.7506772
H    1.3796235  -0.1801064  -1.1651500
H    0.3191048   0.8523615  -1.4817780
O    0.2041271   3.9574877  -1.3689878
H   -0.0790793   3.3128807  -2.0171600
H    1.1589812   3.8934230  -1.3682224
O    3.9785792  -0.6352308   1.0000770
H    4.9133252  -0.7443646   1.1738324
H    3.5459615  -1.0402706   1.7514996
O   -2.6550658   1.4574511   0.3945040
H   -2.9192260   1.3585842  -0.5199882
H   -2.2493209   0.6202719   0.6188995
O    0.1737733  -0.1614706   3.2297945
H   -0.3367260  -0.4680496   2.4806276
H   -0.3970387  -0.3056680   3.9842691
O    3.1356775   0.9563060  -3.3474250
H    3.2397094   0.2318150  -2.7308689
H    3.1159230   1.7388833  -2.7969400
O   -3.0866328   0.8882631  -2.3372811
H   -2.9921513  -0.0543106  -2.4732197
H   -3.9141358   1.1104089  -2.7635923
O   -0.9539217   3.3152549   0.8078318
H   -0.3134183   3.0405150   1.4908098
H   -0.5026200   3.5751159  -0.0173862
H   -1.6183738   2.6195274   0.6445764
61
   Energy =    -1165.1662956598  kJ/mol
O   -3.2657286  -0.9019855   2.0057380
H   -2.6141899  -0.7760830   2.6953010
H   -3.0356305  -1.7417707   1.6086648
O   -0.5396366  -3.7163946   2.9075971
H   -1.1950016  -3.7852050   2.2136136
H   -0.6942618  -4.4821199   3.4604145
O   -2.1449993  -3.1752894   0.8247979
H   -2.6862976  -3.6279168   0.1782874
H   -1.4696036  -2.7369152   0.3075745
O    1.7268914  -3.0693681   1.3521782
H    1.1378842  -3.4960340   1.9741734
H    2.1729841  -3.7914683   0.9101104
O    0.6041180  -2.5665932  -2.9685794
H    0.3341597  -2.3789674  -2.0698190
H    0.1424833  -3.3739655  -3.1941775
O   -3.0013147   0.7442069  -0.0699723
H   -3.6396610   1.4570760  -0.0834996
H   -3.2236210   0.2378542   0.7110770
O    3.2662380  -2.5938703  -2.2677545
H    3.3037392  -3.3291138  -1.6563120
H    2.4047889  -2.6668086  -2.6781649
O   -3.0869591  -3.5817879  -1.8257755
H   -3.9832689  -3.7893640  -2.0891993
H   -2.9886660  -2.6503923  -2.0224783
O   -0.9468051  -1.1051708   3.8128240
H   -0.7688010  -2.0253506   3.6193429
H   -1.1224280  -1.0873761   4.7534042
O   -0.4053479  -0.1913520  -3.7147912
H   -0.4945753   0.0657321  -4.6322865
H   -0.0338051  -1.0726752  -3.7476041
O    0.6218398  -6.0997675  -1.0483640
H    0.0538551  -5.7415235  -1.7302040
H    0.5585234  -7.0484385  -1.1572936
O   -0.2833690   0.7030048   0.0801636
H   -1.2159255   0.9168422   0.0586436
H   -0.0131242   0.8980300   0.9772612
O   -0.0617691  -1.9740524  -0.4026842
H    0.6408044  -2.2676360   0.1770144
H   -0.1223231  -1.0315648  -0.2480828
O    1.4293622   1.1421853  -2.0184954
H    0.9337508   0.7534436  -2.7389818
H    0.8003046   1.2029355  -1.2998528
O   -0.9943272  -4.8619638  -2.9988081
H   -1.8037097  -4.4921210  -2.6467179
H   -1.2665329  -5.3238625  -3.7915281
O    3.0165646  -0.6319080   1.4063191
H    2.3736871  -0.0670106   1.8346305
H    2.6939986  -1.5201303   1.5575263
O    2.9234159  -4.7712845  -0.4467791
H    3.6549017  -5.3739842  -0.3143671
H    2.2075356  -5.3267874  -0.7546479
O   -2.8445788  -0.9701947  -2.3422822
H   -2.0800366  -0.6342941  -2.8097192
H   -2.9509623  -0.3770622  -1.5988256
O    0.8065573   0.7088255   2.6332849
H    0.2754295   0.1037703   3.1506461
H    0.9728417   1.4452442   3.2214075
O    3.2936876  -0.3231396  -1.1221275
H    3.3097673  -1.1921174  -1.5657543
H    2.5926706   0.2487001  -1.4878596
H    3.2035724  -0.4202561  -0.1553631
61
   Energy =    -1165.0737863989  kJ/mol
O   -3.4925905  -0.9720495   1.0239266
H   -4.3801031  -1.2368127   1.2649102
H   -3.1748755  -1.6798102   0.4635844
O   -0.6824053  -4.1197873   1.5401774
H   -1.3287448  -3.8608286   0.8836434
H   -1.0715182  -4.8792030   1.9734559
O   -2.0115382  -2.7241140  -0.3615920
H   -2.2760078  -2.9236266  -1.2594237
H   -1.2340829  -2.1742906  -0.4570327
O    1.7466583  -2.5459808   1.5356183
H    1.0953396  -3.1809407   1.8330425
H    2.4353864  -3.0775603   1.1369604
O    1.6617338  -1.5133219  -2.7739042
H    1.1616991  -1.4564043  -1.9599159
H    1.3514142  -2.3171035  -3.1904233
O   -2.8676764   1.1794363  -0.5995813
H   -3.5153832   1.8809920  -0.6639764
H   -3.2755020   0.5279474  -0.0294131
O    4.0729935  -1.4894882  -1.4295491
H    4.0502994  -2.3111824  -0.9394930
H    3.3429615  -1.5567386  -2.0446766
O   -2.2127196  -2.6482176  -3.1220106
H   -2.9485122  -2.8473370  -3.7006400
H   -2.1117941  -1.6983452  -3.1803863
O   -1.3846297  -1.4418310   2.9456686
H   -1.0986730  -2.3108516   2.6648072
H   -2.1518418  -1.2552836   2.4048943
O    0.7498553   0.9021952  -3.5033203
H    0.9417383   1.2769007  -4.3627550
H    1.1659972   0.0405489  -3.5189034
O    1.1488551  -4.9366859  -0.8315087
H    0.7325933  -4.5975643  -1.6237043
H    0.5194622  -4.7560211  -0.1336003
O   -0.2563864   1.2467662   0.3139926
H   -1.1706448   1.4263361   0.0955034
H   -0.2230372   1.2997584   1.2689433
O    0.2775628  -1.3163306  -0.4378923
H    0.8251019  -1.6804222   0.2574418
H    0.1147760  -0.4130350  -0.1669518
O    1.9111787   2.0637284  -1.1872954
H    1.6531596   1.7562258  -2.0560413
H    1.1160216   1.9883488  -0.6601385
O    0.2391870  -3.8569389  -3.3152753
H   -0.6531791  -3.5194983  -3.3905600
H    0.3246214  -4.4736355  -4.0420748
O    2.7632625  -0.0783228   2.2838261
H    1.9868097   0.3917691   2.5871177
H    2.4886722  -0.9941888   2.2433187
O    3.5152200  -3.9114427  -0.0405507
H    4.1880491  -4.5597815   0.1663525
H    2.8200527  -4.4140783  -0.4647573
O   -1.9358210  -0.0030303  -3.0785195
H   -1.0731599   0.3824982  -3.2302919
H   -2.2549022   0.4274923  -2.2856206
O    0.1698682   0.7899798   2.9830354
H   -0.3381690  -0.0121771   3.1025920
H    0.0156914   1.2930241   3.7824272
O    3.6245023   0.5863546  -0.0288764
H    3.8220250  -0.2089290  -0.5586823
H    2.9894956   1.1687467  -0.4868847
H    3.3079282   0.3485692   0.8629894
61
   Energy =    -1164.9111805858  kJ/mol
O   -3.7737817  -2.1713499  -1.4621825
H   -4.3310119  -2.5065851  -2.1642958
H   -3.2530376  -1.4837326  -1.8767416
O   -3.1527691  -3.9094700   2.6044959
H   -3.6561534  -4.6709941   2.8917876
H   -2.2970830  -4.0170765   3.0193132
O   -1.9505067  -3.4420416   0.1377568
H   -2.6060240  -3.1888596  -0.5118948
H   -2.4487013  -3.8965928   0.8167536
O   -2.6893901  -1.3336947   4.0366825
H   -2.2296945  -1.3492613   3.1974633
H   -3.3375713  -2.0344287   3.9682406
O    1.3583481  -0.9861900   2.1848342
H    1.7223172  -1.8712403   2.1768536
H    0.4299468  -1.1067540   1.9863735
O   -2.0564696  -0.1916016  -2.2259438
H   -2.0605814   0.2606184  -3.0693484
H   -1.1551622  -0.4957723  -2.1211752
O    0.9299681   0.3021716   4.5919974
H    0.4732125  -0.3599370   5.1104930
H    1.2380433  -0.1694063   3.8183339
O    0.6204154  -3.6838285  -0.6475614
H    0.8361470  -4.3303992  -1.3193184
H   -0.3099144  -3.8224157  -0.4711207
O   -4.7367504  -1.6847442   1.2179070
H   -4.5105206  -1.8033456   0.2956245
H   -4.2117992  -2.3382303   1.6796791
O    1.7332181   0.7240129   0.1514986
H    1.8611039   0.1155164   0.8789795
H    2.6146604   1.0268031  -0.0658233
O   -0.6724033  -4.0819829   3.6432673
H   -0.4711299  -3.4505234   4.3336289
H    0.0870805  -4.0519630   3.0617741
O   -2.2179595   0.9553566   0.2832721
H   -2.2936377   0.7480397  -0.6479334
H   -3.1156035   1.1335941   0.5631253
O   -1.3104647  -1.2031176   1.6817352
H   -1.5026932  -1.9541871   1.1206701
H   -1.6238120  -0.4468698   1.1859995
O   -0.1634808   2.5199768   1.2584074
H   -0.9079949   2.1291643   0.8014439
H    0.5982313   2.0460365   0.9252008
O    1.6230959  -3.7535777   1.9232544
H    1.4232295  -3.8747519   0.9952341
H    2.3623362  -4.3386229   2.0878665
O   -3.0539539   1.4156940   4.0368936
H   -3.0579181   0.4745679   4.2104370
H   -3.6004134   1.5183504   3.2579874
O   -0.5177972  -1.9293132   5.5617975
H   -1.4025377  -1.7000974   5.2779920
H   -0.6049987  -2.1087866   6.4977657
O    0.4320891  -0.9781664  -1.7367047
H    0.9076368  -0.3907781  -1.1496096
H    0.5824440  -1.8516241  -1.3757113
O   -4.5769471   1.0116186   1.6681509
H   -5.4375819   1.4147489   1.5557006
H   -4.7456447   0.0704885   1.6273270
O   -0.6159916   2.1221339   3.7265250
H   -0.4224776   2.3043445   2.7876228
H   -1.5516446   1.8764203   3.8544468
H   -0.0179715   1.4398897   4.0858305
61
   Energy =    -1164.8776426329  kJ/mol
O    0.7730358  -1.1103979  -4.7255475
H    0.7859474  -0.2196845  -5.0752818
H   -0.1264239  -1.2368087  -4.4241442
O    0.1106545  -2.4767990  -1.0978302
H    0.9514170  -2.1958976  -1.4584742
H    0.2466367  -3.3932007  -0.8578968
O    2.0550120  -1.1456156  -2.4019348
H    2.9936051  -0.9633658  -2.4429142
H    1.7743920  -1.1660078  -3.3166412
O   -0.4464570  -0.2582579   0.5871599
H   -0.4279828  -1.1675894   0.2894584
H    0.0702435   0.2175500  -0.0628237
O    2.6822501   2.8010848  -0.0691059
H    3.5022204   2.3538052   0.1393190
H    2.1596413   2.1430143  -0.5270082
O    0.9678368   1.6373049  -5.3023494
H    0.9992597   2.0151636  -6.1810340
H    1.7952032   1.8990719  -4.8988718
O    0.8495459   3.1803319   1.9588685
H    1.5936338   3.1194361   1.3601398
H    0.8092078   2.3217128   2.3795791
O    4.4934110   0.2659703  -2.3773125
H    4.7215187   0.4631373  -1.4690486
H    5.3277517   0.0481563  -2.7923836
O   -1.6358239  -1.7247219  -3.1490595
H   -1.1195561  -2.0695447  -2.4207628
H   -2.1328384  -2.4775829  -3.4684780
O    2.4316306   4.5228463  -2.1038037
H    2.7210617   4.1101593  -1.2903111
H    2.9361353   5.3345278  -2.1537972
O    3.3997764  -0.6897442   1.8797739
H    3.7893283  -1.2187606   2.5756491
H    2.6241543  -0.2985965   2.2813522
O   -0.6041367   2.2114181  -3.1388666
H   -0.2280052   2.0909663  -4.0105705
H   -1.4493428   1.7642967  -3.1783659
O    0.9980937   1.0454738  -1.2589554
H    0.4473126   1.4775180  -1.9115113
H    1.4186967   0.3301562  -1.7356787
O   -0.3828620   4.5703675  -1.7530861
H    0.5589374   4.7326637  -1.8033361
H   -0.5391465   3.8673325  -2.3832989
O    4.7895823   1.0069014   0.3014904
H    5.6254937   1.2472418   0.7006645
H    4.3989261   0.3872959   0.9173866
O   -2.5214883   1.5135180   0.1262798
H   -1.9590005   0.7801254   0.3744614
H   -2.7602899   1.3356802  -0.7832248
O    0.9802254   0.4468304   2.7517498
H    0.6019831   0.1973177   3.5946777
H    0.3881223   0.0689230   2.1017873
O    3.1321276   2.3740655  -3.9040757
H    2.9494030   3.1182842  -3.3308380
H    3.5801281   1.7424175  -3.3417879
O   -2.8724152   0.7128687  -2.6179622
H   -3.7470068   0.7474518  -3.0049310
H   -2.5831873  -0.1884407  -2.7588161
O   -1.1627691   3.6597530   0.4815279
H   -1.6982486   2.8552460   0.3465618
H   -0.4067157   3.4871657   1.0737968
H   -0.8680330   4.0362798  -0.3690859
61
   Energy =    -1164.6248624527  kJ/mol
O   -3.1531896   4.0425280  -1.6319436
H   -3.5842478   4.6758215  -2.2055109
H   -2.4367285   4.5325793  -1.2289741
O   -3.6830815  -0.6022481  -1.9587524
H   -3.1745540   0.1670721  -2.2144819
H   -4.0778291  -0.3612847  -1.1209206
O   -2.0068804   1.6165780  -2.1159015
H   -2.3399433   2.5025510  -2.2572245
H   -1.1588192   1.6055031  -2.5592081
O   -4.0551060   0.0349722   0.8946636
H   -3.1534770   0.3487312   0.8277925
H   -3.9707382  -0.9027124   1.0663638
O    0.5000035  -0.3555391   1.0561425
H    0.6838912  -0.8578594   0.2625992
H   -0.2350845   0.2089907   0.8178089
O   -0.9207146   4.9843488  -0.3098657
H   -0.5356695   5.8578815  -0.3771871
H   -0.1941902   4.3874997  -0.4881487
O   -0.9555751  -1.6515383   3.0236210
H   -1.6631407  -2.0519526   2.5187740
H   -0.3393525  -1.3347213   2.3635088
O    0.6547148   1.0629019  -2.5936906
H    0.6735949   0.1411662  -2.3369845
H    1.2196687   1.1088426  -3.3647728
O   -5.0522382   2.7917915   0.2131290
H   -4.9319683   1.8423820   0.2159768
H   -4.4123542   3.1128021  -0.4219708
O    1.8398820   1.8441884   1.8304946
H    2.7668453   1.8423623   2.0683746
H    1.6533452   0.9381739   1.5851521
O   -2.0423431  -2.5770590  -1.3833550
H   -2.6443732  -1.8949733  -1.6802894
H   -2.2298238  -3.3255941  -1.9493916
O   -1.7600262   3.5659088   1.9139581
H   -2.6462792   3.7865930   2.1997997
H   -1.5173794   4.2733044   1.3168272
O   -1.6521106   1.1985151   0.5419951
H   -1.7012267   1.4530757  -0.3792203
H   -1.6613303   2.0271243   1.0207152
O   -0.1551214   2.3640372   3.7915220
H   -0.6452197   2.9622217   3.2277577
H    0.6211150   2.1348639   3.2808480
O    0.5033989  -1.5264681  -1.5118264
H    1.1105253  -2.2193421  -1.7710065
H   -0.3600615  -1.9373477  -1.5501065
O   -4.0979238   1.0244757   3.5527559
H   -4.2503047   0.6717887   2.6762611
H   -4.2461051   1.9655518   3.4618198
O   -2.9992752  -2.5854068   1.2526910
H   -3.4644727  -3.3845247   1.4993752
H   -2.6477405  -2.7714096   0.3822442
O    1.0205277   3.1590477  -0.6009422
H    1.3466010   2.7768828   0.2135990
H    0.9735780   2.4221799  -1.2097713
O   -4.3981862   3.6668764   2.6529397
H   -4.9557272   4.3330249   3.0544937
H   -4.8139067   3.4817137   1.8110712
O   -1.7279196   0.4255420   4.2766521
H   -1.4342818  -0.3889170   3.8265198
H   -1.1113082   1.1636647   4.1118767
H   -2.6398892   0.6619675   4.0224867
61
   Energy =    -1164.5544399345  kJ/mol
O   -1.4733090  -5.1110612   2.3505513
H   -2.0210243  -5.6219880   2.9462132
H   -1.7953799  -5.3342761   1.4774553
O   -1.7462070  -5.4126930  -0.3830407
H   -2.1535287  -6.1020693  -0.9071596
H   -2.0420912  -4.5973482  -0.7874128
O   -2.1075477  -2.8353340  -1.2880232
H   -1.3212399  -2.5481096  -0.8242631
H   -2.8144386  -2.3147609  -0.9070242
O    2.8120720  -4.3359599   2.0523181
H    3.4736274  -3.9551917   1.4750735
H    3.2848852  -4.9995648   2.5542419
O    1.6495594  -0.2821917  -1.1072316
H    1.1683341   0.5446601  -1.1315128
H    1.6935567  -0.5611415  -2.0216180
O   -3.5918824  -0.7686589  -0.0936415
H   -4.5387255  -0.6410187  -0.0384377
H   -3.2732968  -0.5866026   0.7902194
O    3.7346415  -0.2813719   0.6674799
H    3.1428956  -0.1892161  -0.0789754
H    4.0704470  -1.1748697   0.5985780
O   -1.3505852  -1.5337323  -3.5559465
H   -1.7084696  -2.1281430  -2.8968214
H   -1.8468356  -1.7296334  -4.3504335
O    1.0253474  -4.7599696  -0.0756461
H    1.4386042  -4.9506511   0.7662034
H    0.2033155  -5.2495816  -0.0557732
O   -0.0025782   1.8476580  -0.7667026
H    0.1092408   2.7678386  -1.0046427
H   -0.8040868   1.5794454  -1.2155871
O    2.8356840  -3.6707030  -1.9217291
H    2.1646899  -4.2326715  -1.5346767
H    2.3503216  -3.0766638  -2.4939108
O   -2.3783256  -0.2910034   2.3457086
H   -2.8712384   0.0006073   3.1124232
H   -1.9894140  -1.1235899   2.6129141
O    0.1171074  -2.2257020   0.0637869
H    0.6469782  -3.0150097  -0.0461293
H    0.6631033  -1.5200552  -0.2823379
O    0.0473453   1.2006205   1.9682634
H   -0.7761837   0.7396037   2.1267396
H   -0.0006117   1.4690224   1.0509238
O    1.4401921  -1.6654938  -3.4961834
H    1.8085932  -1.5049670  -4.3647241
H    0.4939155  -1.6877900  -3.6373030
O    1.6974640  -2.2759592   3.6735187
H    0.7703668  -2.4189040   3.4840228
H    2.1503136  -2.9676417   3.1914877
O    4.3410715  -2.9945620   0.1898356
H    5.2573663  -3.1988305   0.0040150
H    3.8826795  -3.1816660  -0.6291394
O   -2.1274821   0.8081478  -1.9869104
H   -1.8707643   0.1350262  -2.6168743
H   -2.6897462   0.3503077  -1.3623363
O   -0.8513016  -2.4435745   2.6034925
H   -0.4796432  -2.3418367   1.7274955
H   -1.1871133  -3.3395872   2.6190802
O    2.2098626  -0.0069882   2.6674993
H    2.8247813  -0.0968720   1.9151819
H    1.3860527   0.4425767   2.4002648
H    2.0242124  -0.8721065   3.0789479
61
   Energy =    -1164.5229240292  kJ/mol
O   -0.9388570  -3.0044311  -3.4273981
H   -1.2482141  -3.7829302  -3.8900952
H   -0.5701969  -2.4482509  -4.1134044
O   -1.1031858  -2.4695914   0.6716496
H   -1.3458667  -3.1838701   1.2605156
H   -0.3626784  -2.8120854   0.1714518
O    0.7710443  -2.7837972  -1.2974474
H    1.6808421  -3.0381474  -1.4505007
H    0.3077878  -3.0630019  -2.0869341
O   -0.1735380   0.1188698   1.2465393
H   -0.6817332  -0.6889859   1.3169517
H    0.1913783   0.0964624   0.3621269
O    3.3534127   1.1402232  -0.7977103
H    2.5387470   0.6579638  -0.9376993
H    3.9392619   0.5066078  -0.3839913
O    0.2907847  -1.1343759  -4.9837904
H    0.3228805  -1.1286759  -5.9402363
H    1.2081977  -1.1069949  -4.7127646
O    2.3842887   3.2061327   0.7770604
H    2.0838115   2.8129024   1.5961664
H    2.8406258   2.4974324   0.3239031
O    3.4951445  -2.6259345  -1.7776528
H    4.1395115  -3.2945651  -2.0091169
H    3.8534807  -2.2082084  -0.9947408
O   -2.7441416  -1.7032850  -1.5687484
H   -2.3272534  -1.9820120  -0.7536615
H   -2.2354642  -2.1314638  -2.2570517
O    3.4014576   1.8011762  -3.3963371
H    3.6711729   1.6753715  -2.4867888
H    4.1592749   2.2064132  -3.8174632
O    2.4071376  -0.8662359   2.3085590
H    1.5390876  -0.7189968   1.9335110
H    2.5585142  -0.1054915   2.8690984
O   -0.4671795   0.9295054  -3.2934780
H   -0.4061960   0.3155242  -4.0250239
H   -1.3984039   0.9491831  -3.0737389
O    0.9386045  -0.0613941  -1.1833899
H    0.9096316  -1.0049169  -1.3407953
H    0.4526105   0.3189205  -1.9148418
O    0.9716830   3.2559996  -3.1055806
H    0.4135316   2.5218276  -3.3611384
H    1.8641602   2.9314440  -3.2238996
O    4.3153936  -1.1680740   0.4345025
H    5.1534888  -1.3506896   0.8588834
H    3.6831013  -1.1440260   1.1524715
O   -1.5956572   2.3253260   0.0935351
H   -1.2774749   1.5935188   0.6218053
H   -2.0978832   1.9133995  -0.6092713
O    1.3390975   1.7394510   2.9525273
H    0.5756259   1.3006030   2.5778610
H    1.0027772   2.1833417   3.7307953
O    2.7808835  -0.9276267  -4.0581445
H    3.0629558  -1.4136859  -3.2835265
H    3.0292932  -0.0214674  -3.8764327
O   -2.8610348   0.9292597  -1.9963096
H   -2.9352112  -0.0031089  -1.7937317
H   -3.7466257   1.1915496  -2.2468771
O    0.3956730   3.7511680  -0.6846069
H    1.1638478   3.5891435  -0.1050889
H    0.6163861   3.5852018  -1.6205164
H   -0.3771719   3.2256395  -0.4040429
61
   Energy =    -1164.4882518558  kJ/mol
O   -5.1440511  -0.7573593   0.2255215
H   -6.0157196  -1.0907288   0.0136014
H   -5.0171200  -0.0206446  -0.3719660
O   -3.6375596  -2.0540777   4.2572336
H   -3.6321085  -2.8109469   3.6715967
H   -4.0046234  -2.3868653   5.0759936
O   -3.5836554  -3.9864711   2.3156368
H   -2.7244055  -4.1816135   1.9421930
H   -3.9917727  -4.8432265   2.4391757
O   -1.2999126  -0.5826103   3.9195919
H   -2.0345199  -1.1126397   4.2282540
H   -1.4659285  -0.4637730   2.9846226
O    1.0751613  -0.2665416   0.3729508
H    1.2768291  -1.2006296   0.4245347
H    0.1775636  -0.1965901   0.6974141
O   -4.2929790   1.3521222  -1.3255878
H   -3.5602123   0.9821696  -1.8175627
H   -4.7883570   1.8529960  -1.9733357
O    2.2234613   0.8657028   2.6257346
H    1.9950772   0.4891343   1.7760945
H    2.0147678   0.1774764   3.2571161
O   -2.6604816  -1.8916479  -0.2963074
H   -2.3718102  -2.7686804  -0.0446447
H   -3.5961745  -1.8802786  -0.0958061
O   -5.0312721   0.0990006   2.9772925
H   -4.6249121  -0.6403855   3.4289905
H   -5.0795487  -0.1761541   2.0619726
O    0.3385285   1.4371055  -1.5885656
H    0.8844700   1.6772744  -2.3369759
H    0.8443722   0.7683178  -1.1273755
O    1.1810319  -2.9312067   1.4762637
H    1.9595091  -3.4848742   1.4190204
H    1.2177714  -2.5557554   2.3557736
O   -2.7452129   2.2625900   0.7750013
H   -3.3830354   2.1481509   0.0707730
H   -3.2692665   2.5165219   1.5344338
O   -1.4602677  -0.0857229   1.2938712
H   -1.9007536   0.7477936   1.1293300
H   -1.9483659  -0.7222008   0.7718489
O   -0.2585708   3.3609794   0.4568538
H    0.0993309   2.8138914  -0.2420399
H   -1.1917952   3.1495943   0.4729707
O   -1.2528453  -4.1253876   0.7795923
H   -1.0186165  -4.9001291   0.2689420
H   -0.4141383  -3.7638483   1.0654440
O   -1.3152608   2.1742713   4.3267454
H   -2.1875830   2.4204232   4.0196388
H   -1.3356641   1.2182998   4.3661596
O    1.1950155  -1.5231754   3.8451478
H    1.5094420  -1.8730341   4.6785661
H    0.2873037  -1.2733839   4.0169462
O   -2.1506281   0.1269064  -2.2777120
H   -2.1312127  -0.6845313  -1.7707178
H   -1.3149639   0.5510570  -2.0837716
O   -3.8940596   2.5047777   3.2288566
H   -4.3518486   1.6645346   3.2453518
H   -4.5199735   3.1263578   3.5999646
O    0.6072397   2.8272162   2.7874056
H    0.2888583   3.0530637   1.8930836
H   -0.1339951   2.6060582   3.3822550
H    1.2652744   2.1072718   2.7581499
61
   Energy =    -1164.4812968114  kJ/mol
O   -4.0242326   0.1668833   0.8911416
H   -3.6127972   1.0304359   0.8620030
H   -4.9336043   0.3257334   0.6388300
O   -2.4880318  -3.9142650   2.2707779
H   -3.1118527  -4.6244624   2.4201709
H   -2.2063199  -4.0292580   1.3634377
O   -1.9442178  -1.1890290  -0.3236271
H   -2.8249613  -0.9026692  -0.0825044
H   -2.0495895  -2.1078561  -0.5696041
O   -0.1152426  -3.1574172   3.5324558
H   -0.9107121  -3.6740357   3.4052353
H   -0.1778446  -2.4567701   2.8835908
O    2.1451550  -1.4633026   0.5853876
H    2.0081380  -2.2016406  -0.0078532
H    1.2966097  -1.3351585   1.0089455
O   -2.3561238   2.3435428   0.8407926
H   -1.7344209   2.1182015   0.1490137
H   -2.5774168   3.2597959   0.6753816
O    3.6139381  -1.9874774   2.8753112
H    3.3184737  -2.8591174   3.1376008
H    3.2286112  -1.8539471   2.0095491
O   -1.5844648  -3.9688156  -0.4108078
H   -0.6341559  -3.9928224  -0.5212075
H   -1.9126183  -4.6391170  -1.0098591
O   -3.4762098  -1.3518423   3.2710740
H   -3.1485198  -2.1682639   2.8943429
H   -3.7133071  -0.8164582   2.5141065
O    2.0791030   1.2006821   0.1052752
H    2.7350728   1.6524450  -0.4252579
H    2.3229534   0.2767562   0.0528438
O    2.1593508  -5.7147232   0.8679994
H    2.9706235  -6.1943688   0.7017832
H    2.2682594  -5.3570703   1.7489504
O   -0.8024155   1.3262140   2.8898523
H   -1.3986715   1.8225503   2.3295129
H   -1.3041372   1.1620169   3.6880791
O   -0.2393004  -1.1083639   1.7773430
H   -0.4045244  -0.2668495   2.2020850
H   -0.9044265  -1.1657303   1.0916552
O    1.9057214   1.7654579   2.9025857
H    2.1010152   1.6276662   1.9759116
H    0.9510052   1.8191008   2.9411954
O    1.1699547  -3.8096973  -0.7314084
H    1.5873325  -4.5132564  -0.2347680
H    1.4469875  -3.9571674  -1.6354862
O    0.4487763  -1.2262051   5.4508625
H    0.1985521  -2.0129966   4.9669222
H   -0.3352536  -0.6775687   5.4387559
O    2.2572330  -4.4222533   3.3291553
H    2.4041793  -4.9383720   4.1215437
H    1.3778582  -4.0607058   3.4379428
O   -0.6298431   1.3110405  -0.8842207
H    0.2812089   1.2863463  -0.5922864
H   -0.8903968   0.3916159  -0.9354203
O   -2.0039305   0.0997375   5.0087679
H   -2.5593997  -0.4802532   4.4882721
H   -2.5552228   0.3623519   5.7456274
O    2.5290244  -0.2249506   4.3444735
H    1.7360705  -0.5892727   4.7811418
H    2.9845578  -0.9044503   3.8125381
H    2.3087620   0.5582541   3.8057152
61
   Energy =    -1164.4711816002  kJ/mol
O   -3.1344536  -2.7753572   2.8191458
H   -3.8077437  -3.1049068   3.4140649
H   -2.5113461  -2.3241160   3.3883293
O    0.9285895  -4.0664628   3.5064651
H    0.1718899  -4.3206558   2.9785986
H    0.9489335  -4.7044307   4.2195109
O   -1.0521382  -4.1484426   1.6618181
H   -1.2375393  -4.6661230   0.8785654
H   -1.9132900  -3.8793375   1.9809596
O    2.3025299  -1.6969432   2.6746851
H    2.0671630  -2.4298160   3.2433249
H    3.1398576  -1.9524807   2.2881178
O    1.5247525  -2.3365912  -1.6049847
H    1.6274730  -3.2788461  -1.7371038
H    1.0880618  -2.2594157  -0.7569302
O   -3.5853848  -1.3272227   0.5089796
H   -4.4934499  -1.0630202   0.3624665
H   -3.6061093  -1.8092297   1.3354728
O    3.6861635  -0.7924950  -0.8669845
H    3.0394184  -1.3782300  -1.2600323
H    4.0994213  -1.3168655  -0.1813426
O   -1.3588310  -5.0688163  -0.9181665
H   -1.9388324  -5.7441100  -1.2694898
H   -1.7018304  -4.2492002  -1.2737395
O   -1.1120871  -1.7287683   4.2331900
H   -0.8445550  -0.8312619   4.0363143
H   -0.3070888  -2.2409039   4.1587175
O   -0.4070339  -0.9099569  -2.8126163
H   -0.4253613  -0.8136370  -3.7645816
H    0.3550392  -1.4631327  -2.6420516
O    2.8188572  -4.7520391   1.2116788
H    2.2564590  -4.9280822   0.4576441
H    2.2121966  -4.6489203   1.9446050
O   -1.3375620   0.2768638   0.8797713
H   -0.7991313  -0.5141764   0.8656625
H   -2.2278011  -0.0359652   0.7201982
O    0.3032176  -1.9092891   0.7924679
H    1.0089299  -1.8153466   1.4319959
H   -0.1845357  -2.6790513   1.0847250
O    0.1458025   1.3651253  -1.1912742
H    0.0377348   0.7030216  -1.8737633
H   -0.5051400   1.1350551  -0.5285580
O    1.3673212  -5.1008725  -1.2296736
H    1.7027456  -5.8222470  -1.7616140
H    0.4191310  -5.2301195  -1.2206319
O    2.0833233   1.0758442   2.5104804
H    1.1935580   1.2611926   2.8101717
H    2.2420780   0.1701542   2.7757608
O    4.4299041  -2.5882011   1.2069134
H    5.3365613  -2.7684092   1.4546008
H    4.0386024  -3.4527416   1.0832046
O   -2.3303964  -2.7199901  -1.6903651
H   -2.7698507  -2.2449425  -0.9853396
H   -1.7551578  -2.0708897  -2.0948653
O   -0.5903405   0.9197147   3.3728088
H   -1.0454600   0.8764945   2.5320654
H   -1.0240318   1.6307767   3.8441410
O    2.4010433   1.2332108  -0.0220968
H    2.9187842   0.4720654  -0.3458062
H    1.5448752   1.3022551  -0.4851245
H    2.2787511   1.1931490   0.9451805
61
   Energy =    -1164.2880906629  kJ/mol
O   -2.7509765   2.2019615  -0.1835783
H   -2.7239910   1.5397963   0.5068276
H   -3.4394352   2.8072260   0.0912501
O    2.0140500  -3.9143866  -2.2130101
H    1.1442733  -4.3123218  -2.2444307
H    2.6048581  -4.6050401  -2.5126680
O    2.6595351  -2.4833541   0.1749652
H    2.4638611  -3.0324602  -0.5840114
H    1.9266653  -2.6301278   0.7726362
O   -1.4861635  -2.8039915  -0.2182703
H   -1.2718749  -3.5740589  -0.7445097
H   -0.9924354  -2.0914113  -0.6236260
O   -3.6343733  -2.0397346  -1.9051347
H   -4.5229641  -2.3594391  -1.7500649
H   -3.1193819  -2.4037416  -1.1853194
O   -0.6397337  -4.6165547  -2.1809079
H   -0.9175649  -5.5287161  -2.2622881
H   -1.0729897  -4.1680910  -2.9068699
O   -0.1288190  -0.3694317   2.8640146
H   -0.0186496  -0.2136992   3.8018106
H    0.0725478  -1.2979987   2.7497075
O   -0.3532829  -1.2347226  -5.2496824
H    0.4496422  -1.3830321  -4.7505162
H   -0.1063942  -1.4071899  -6.1580613
O   -0.9655794   1.3992672  -4.4405036
H   -1.6571332   1.1333505  -3.8347867
H   -0.6968981   0.5870473  -4.8694097
O   -0.0763654   3.0450374  -0.7173324
H   -1.0187322   2.9270907  -0.5994993
H    0.3212792   2.4189544  -0.1125596
O    0.2959856  -2.8907431   1.8709891
H   -0.4158405  -2.9939473   1.2397176
H    0.2808343  -3.6985561   2.3838827
O   -2.5368624   0.0157228   1.4377816
H   -1.7873658  -0.0748817   2.0259116
H   -2.6135353  -0.8386278   1.0134497
O    1.5137955  -1.4045124  -3.3274055
H    1.8619046  -2.2693497  -3.1112394
H    0.9157150  -1.2001285  -2.6088108
O   -1.9692641  -3.2045647  -3.9800096
H   -2.6336437  -2.7186923  -3.4917689
H   -1.4993527  -2.5352022  -4.4769889
O    3.4279814   0.0867314  -0.1436990
H    4.2956092   0.2239682   0.2360894
H    3.2794938  -0.8556874  -0.0685357
O    0.9254992   0.8465996   0.5904072
H    1.8697461   0.7030616   0.5300249
H    0.6947386   0.5570552   1.4728838
O   -2.4686956   0.4895607  -2.2924735
H   -3.1008419  -0.2260411  -2.2280043
H   -2.7807791   1.1425368  -1.6663127
O   -0.2213418  -0.7251904  -1.3272371
H    0.1882306  -0.1853646  -0.6514488
H   -0.9457879  -0.1919712  -1.6538966
O    2.8664478   0.9482501  -2.8052761
H    2.5820883   0.0886060  -3.1151195
H    3.1544915   0.7957648  -1.9054815
O    0.8485311   2.4907687  -3.0271016
H    1.6321770   1.9153753  -2.9433930
H    0.1656522   2.0800281  -3.5902661
H    0.4893900   2.7301830  -2.1519535
61
   Energy =    -1164.0647139464  kJ/mol
O    0.1728694  -1.4033347  -3.6314459
H    0.2355758  -2.0072879  -4.3711483
H    0.0088968  -0.5497389  -4.0318687
O    0.8562858  -2.3147074   0.4120765
H    1.4990079  -1.9595293  -0.2016076
H    1.1945872  -3.1805695   0.6394229
O    2.0005078  -0.9018939  -1.6464436
H    1.5347124  -1.1335712  -2.4496943
H    2.8242816  -0.5197730  -1.9484894
O    0.0863755  -0.0517729   1.9364014
H    0.3182512   0.3830838   1.1160450
H    0.2825533  -0.9756421   1.7820277
O    1.9068190   3.4241162   0.5973836
H    2.7233349   3.2134062   1.0498815
H    1.6056757   2.5874075   0.2437136
O   -0.1949219   1.2190255  -4.3003572
H   -0.4125282   1.5696676  -5.1638089
H    0.5867103   1.7031592  -4.0348068
O    0.2286135   3.8236312   2.7746899
H    0.8374123   3.7969015   2.0367869
H    0.4828185   3.0812396   3.3224908
O    3.9982950   0.9561967  -2.2036296
H    4.3426862   0.9649798  -1.3107864
H    4.7733499   1.0274275  -2.7604665
O   -1.4367801  -2.1579569  -1.3363549
H   -0.9778464  -1.9446381  -2.1485902
H   -0.7393411  -2.2942189  -0.6953691
O    1.0118174   4.7121082  -1.5866414
H    1.2761398   5.5928589  -1.8517134
H    1.5257973   4.5341246  -0.7992421
O    4.5555099   0.4563612   0.4204240
H    5.3365252  -0.0330965   0.6779072
H    4.3819941   1.0378901   1.1604021
O   -1.4680616   1.6706634  -1.8864808
H   -2.1683904   1.0507784  -1.6836671
H   -1.2707519   1.5159963  -2.8100598
O    0.7444930   1.1633140  -0.3620745
H   -0.0280693   1.3630474  -0.8903787
H    1.2183921   0.5046539  -0.8694578
O   -1.7015592   4.1726877  -0.8150922
H   -0.8349361   4.5335862  -1.0010165
H   -1.7408038   3.3661091  -1.3286504
O    3.7475840   2.2531418   2.3977654
H    4.3426796   2.7178682   2.9857636
H    3.0563237   1.9203855   2.9698526
O   -2.5223590   0.9446029   1.7194711
H   -2.8387455   0.5635732   0.9005895
H   -1.7093448   0.4748357   1.9043439
O    1.4553872   1.4316529   3.7145686
H    1.4155890   1.0839092   4.6052659
H    1.0048915   0.7771762   3.1811220
O    1.8793596   2.5811810  -3.3316005
H    2.5671891   2.1309431  -2.8416743
H    1.6157521   3.3055718  -2.7644847
O   -3.1359151  -0.1789028  -0.7875938
H   -2.6198250  -0.9719408  -0.9310964
H   -4.0370021  -0.4420922  -0.9736710
O   -1.9877371   3.4329497   1.6000757
H   -1.1753718   3.6184919   2.1078378
H   -1.9067000   3.7393226   0.6771703
H   -2.2225061   2.4866611   1.6401637
61
   Energy =    -1163.9512881432  kJ/mol
O    0.2090986  -3.2429309   1.8417206
H    0.4235836  -3.8202100   2.5742479
H    0.7224386  -3.5836565   1.1094369
O    1.4268059  -3.7176767  -0.6054437
H    2.1599917  -3.1064579  -0.6740115
H    1.7674282  -4.5410977  -0.9544503
O   -0.6325110  -2.1011758  -1.6510937
H   -1.4263436  -2.1000104  -1.1166036
H   -0.1160594  -2.8320578  -1.3120648
O    4.4649975   0.0834247   1.0677322
H    4.7279165   0.7169839   0.4004034
H    5.2632875  -0.0825393   1.5687713
O    0.8683701   2.2337634  -2.1700248
H    1.0391463   1.9190452  -3.0575152
H   -0.0033665   2.6257100  -2.2180301
O   -2.9317841  -1.1612472  -0.4330442
H   -3.7613266  -1.6104601  -0.2720525
H   -2.7608994  -0.6763686   0.3741376
O    2.6729087   3.6389765  -0.6620808
H    3.4693208   3.1126048  -0.7292508
H    2.0926844   3.2831656  -1.3348286
O   -0.8109950  -0.9041492  -4.0725810
H   -0.7244504  -1.5412540  -3.3637377
H   -1.1629893  -1.4078258  -4.8062438
O    3.0800115  -1.5833945  -0.7772026
H    2.3688739  -0.9486639  -0.6920467
H    3.7013607  -1.3410895  -0.0908610
O   -1.7006537   3.0122398  -1.7855967
H   -2.1871585   2.2436308  -2.0829260
H   -2.2084075   3.7568698  -2.1074094
O    3.9468646   0.0868879  -2.9230215
H    3.1549701   0.2466576  -3.4360789
H    3.7278163  -0.6635968  -2.3710778
O   -2.1947401   0.3939989   1.7432417
H   -1.3736345  -0.0013670   2.0353419
H   -2.7313882   0.4444804   2.5340082
O    0.8622742  -0.0491886  -0.6647357
H    0.2532054  -0.6051262  -1.1503486
H    0.8412047   0.7893557  -1.1254425
O   -1.0951218   2.9152601   0.9648282
H   -1.3369345   2.9837698   0.0414192
H   -1.5015035   2.1004617   1.2594614
O    1.4830952   0.6837213  -4.3806907
H    1.6236839   0.9029806  -5.3015661
H    0.7551830   0.0625119  -4.3903791
O    2.3746223   1.1821007   2.6646045
H    3.1215803   0.8412365   2.1729578
H    1.7149185   0.4910956   2.6084426
O    4.7815257   1.8097742  -1.0521550
H    5.6184113   2.1874231  -1.3220717
H    4.5094033   1.2729723  -1.7962279
O   -2.7593319   0.7023257  -2.5952994
H   -2.9189212   0.0883953  -1.8787298
H   -2.1738069   0.2319187  -3.1883668
O    0.2960036  -0.5013166   1.9681416
H    0.3388781  -1.4546886   2.0395198
H    0.4777612  -0.3213352   1.0459582
O    1.4037458   3.2119459   1.4829884
H    1.9099343   3.4084106   0.6722106
H    0.4563290   3.0843703   1.2872554
H    1.7749335   2.4428021   1.9550300
61
   Energy =    -1163.6660409942  kJ/mol
O   -0.8008691  -1.4895463  -2.0677725
H   -0.9193964  -2.4334474  -2.1719506
H   -0.7636985  -1.1521881  -2.9625681
O    0.1534320  -3.4737011   0.6635893
H   -0.1168273  -3.8625348  -0.1680474
H   -0.2937524  -3.9960097   1.3292251
O   -0.4375720  -4.2538702  -1.9827667
H   -0.7993902  -5.0694297  -2.3288903
H    0.4278351  -4.1853184  -2.3855353
O    1.0872473  -0.3787876   1.4683674
H    1.3164539  -0.6582908   0.5822560
H    0.1527128  -0.5697563   1.5460046
O    4.5576096  -1.1977762  -1.3976663
H    3.6115164  -1.1075244  -1.2853562
H    4.7158167  -2.1404992  -1.3518936
O    0.0314006  -0.2229952  -4.5013927
H   -0.3852279   0.0187562  -5.3283317
H    0.8564574  -0.6335484  -4.7594210
O    5.0682427   0.2634232   0.9033135
H    4.5678904  -0.2048806   1.5712884
H    5.0572931  -0.3183203   0.1435070
O    1.9474644  -3.2740731  -2.6539687
H    2.2018077  -2.8262141  -3.4605560
H    2.7664960  -3.6272561  -2.3071254
O   -1.5552365  -0.1805345   0.2234872
H   -1.3854990  -0.6898668  -0.5687381
H   -2.4461487  -0.4210136   0.4770551
O    4.5389866   0.0392057  -3.7337997
H    4.7562253  -0.4735200  -2.9554868
H    5.3734154   0.1491119  -4.1893219
O    2.9373412  -3.7738505   1.1026869
H    1.9967633  -3.6757271   0.9559342
H    3.1775464  -3.0155766   1.6348273
O    0.9548675   1.3436160  -2.3977878
H    0.5023000   1.0428366  -3.1855477
H    0.2784304   1.7885477  -1.8875722
O    1.8911411  -0.8690587  -1.0562884
H    1.5174580  -0.1230649  -1.5250160
H    1.4778433  -1.6345196  -1.4551691
O    3.5191150   2.3591260  -2.3693522
H    4.0005080   1.6789364  -2.8399413
H    2.5977846   2.1401985  -2.5074547
O    4.2059804  -3.9179926  -1.1989721
H    4.8020290  -4.6657640  -1.2365931
H    3.8189777  -3.9633754  -0.3248894
O    1.5382529   2.3233648   1.2747144
H    0.8208873   2.6143627   0.7120795
H    1.3525768   1.3995290   1.4417565
O    3.3781647  -1.3275585   2.5419670
H    3.5102839  -1.3677835   3.4889505
H    2.4893070  -0.9885102   2.4379030
O    2.5061934  -1.4811699  -4.8320924
H    3.2271331  -0.9254074  -4.5367531
H    2.7863191  -1.8023661  -5.6889552
O   -0.7322978   2.3381894  -0.4626530
H   -1.1826509   1.5482713  -0.1642191
H   -1.4172184   3.0055736  -0.4991691
O    3.8252688   2.3462343   0.1716088
H    2.9522529   2.3856873   0.6057427
H    4.3332548   1.5672396   0.4670798
H    3.7391428   2.3655543  -0.8001909
61
   Energy =    -1163.5900763257  kJ/mol
O    1.4197697  -4.0446734  -2.2299183
H    1.3830953  -4.9951338  -2.1244136
H    0.5145850  -3.7874962  -2.4041361
O    1.4712681   4.1953746  -2.4023741
H    1.5399107   5.1496399  -2.3796346
H    0.8914173   3.9790651  -1.6724189
O    0.3924313   2.6440710  -4.4647934
H    0.7212411   3.3047051  -3.8554512
H   -0.2702479   2.1664497  -3.9662098
O   -0.9741643   0.7911114  -2.2664620
H   -1.4603943   0.2899778  -1.6120181
H   -0.0864900   0.4353394  -2.2302416
O   -1.6767302  -1.1697925  -0.3556212
H   -1.0308553  -1.1231802   0.3490234
H   -2.5129379  -1.2931720   0.0931387
O   -0.0648936   2.9769302  -0.6100859
H    0.4645506   2.4724017   0.0071589
H   -0.5094695   2.3162232  -1.1408116
O   -1.0482068  -3.0337428  -2.4839919
H   -1.2599527  -2.4726423  -3.2297675
H   -1.2741719  -2.5083781  -1.7166700
O    4.0967722   1.3996578   0.1840686
H    3.9243078   1.8292377  -0.6535282
H    4.8118110   1.9050964   0.5702065
O    4.8016372  -1.1920482  -0.8382478
H    4.7416519  -0.3023670  -0.4907992
H    3.9689016  -1.5992131  -0.6002997
O    3.1125174  -2.9443108  -4.2188031
H    2.6367038  -3.4295312  -3.5449976
H    2.4409234  -2.4235493  -4.6588260
O   -1.4932969  -0.9276649  -4.4035357
H   -2.2753508  -0.8225977  -4.9450187
H   -1.5279603  -0.1961483  -3.7874732
O    0.4914014  -1.0448346   1.4136275
H    0.4669845  -1.3737169   2.3120102
H    0.8597890  -0.1649015   1.4901751
O    3.2770198   2.1083105  -2.2319711
H    2.8035590   2.9361904  -2.3113500
H    2.5992180   1.4364828  -2.3032697
O    1.5734866   1.4875625   1.2994061
H    2.4817328   1.4653803   0.9986602
H    1.5965325   2.0217529   2.0931067
O    2.1963410   1.2917669  -5.9861330
H    2.2165419   1.6334371  -6.8798358
H    1.5940282   1.8720265  -5.5209778
O    1.2612650  -1.0314381  -4.9122985
H    1.5222981  -0.3253247  -5.5031596
H    0.3087913  -1.0737855  -4.9950742
O    2.1825673  -2.0116417  -0.6058451
H    1.9238503  -2.8551174  -0.9766086
H    1.6310586  -1.9111877   0.1697826
O    1.5726746  -0.0291471  -2.3885732
H    1.5700675  -0.4317447  -3.2567665
H    1.8002601  -0.7433305  -1.7935957
O    4.5582077   0.9787105  -4.4149644
H    4.2488685   1.5413995  -3.7053578
H    3.8725858   1.0329212  -5.0804230
O    4.8952591  -1.3287117  -3.3877365
H    4.8893046  -1.2697082  -2.4137403
H    4.2276508  -1.9639992  -3.7085085
H    4.7747993  -0.4510284  -3.7968174
61
   Energy =    -1162.6298871458  kJ/mol
O    1.4229995  -3.4338891  -3.2238826
H    1.3654799  -4.3551342  -3.4765683
H    0.5668438  -3.2350139  -2.8453362
O    0.1233121   3.8264065  -1.2868996
H   -0.0791446   4.4529957  -0.5924585
H   -0.3011436   3.0149169  -1.0090987
O   -0.7269242   4.4052855  -3.9098485
H   -0.4672248   4.2952716  -2.9953517
H   -0.7074126   5.3513690  -4.0526650
O   -0.7602883   1.2957039  -0.7664336
H    0.0243846   0.8570704  -1.0946718
H   -0.7847466   1.0782673   0.1652178
O   -0.2656737  -2.3718252   0.9734771
H   -0.3531209  -1.4824991   1.3159728
H   -0.9409802  -2.8725311   1.4307583
O   -0.0837587   0.2708011   1.7276541
H    0.8684372   0.3646258   1.7083899
H   -0.3377700   0.5798466   2.5970334
O   -0.7795300  -2.6528328  -1.8894535
H   -1.3013058  -1.8987447  -2.1632279
H   -0.6092011  -2.5019965  -0.9598903
O    4.3773140   1.4607489  -0.2453321
H    3.8907130   2.1339997  -0.7205206
H    5.0939897   1.9349337   0.1758282
O    4.9856702  -0.4496742  -2.2838953
H    4.9315230   0.2740489  -1.6600810
H    4.3909731  -1.1129013  -1.9341576
O    2.0937609  -1.4723464  -5.1340868
H    1.2709927  -0.9887403  -5.0631731
H    1.9725857  -2.2360021  -4.5701739
O   -2.1407356  -0.2238360  -2.6194574
H   -3.0927449  -0.1682574  -2.6997108
H   -1.9235769   0.3843054  -1.9131590
O    2.4745462  -2.6169661   1.2271257
H    2.8524963  -3.3305731   1.7407112
H    1.5289973  -2.7500878   1.2908995
O    2.6516956   2.6840812  -1.9233343
H    1.9701213   3.2953070  -1.6445677
H    2.2102566   1.8361001  -1.9670477
O    2.5740252   0.2188714   1.6331949
H    2.7923191  -0.7088190   1.5460767
H    3.1559882   0.6613268   1.0156161
O    0.5500928   2.6350006  -5.5047933
H    0.3366109   2.7981133  -6.4233090
H    0.1078366   3.3366858  -5.0274060
O    0.0349513   0.1883961  -4.3550022
H    0.0424095   1.0403256  -4.7909056
H   -0.8623377   0.0892455  -4.0373658
O    2.8629331  -1.9640624  -1.4313098
H    2.8053995  -2.3119933  -0.5416552
H    2.5141615  -2.6623336  -1.9850489
O    1.3900403   0.2938909  -2.0022451
H    1.8602257  -0.5029620  -1.7576999
H    1.0354555   0.1061878  -2.8710882
O    3.2459307   2.5123414  -4.6388465
H    2.3887884   2.5991105  -5.0555354
H    3.0960453   2.7625323  -3.7273696
O    4.0366455   0.0969079  -4.5753350
H    3.7471252   1.0273761  -4.6262508
H    4.4239583  -0.1066409  -3.7031296
H    3.3065753  -0.5138108  -4.7902902
61
   Energy =    -1162.3247694294  kJ/mol
O   -1.5528237   1.2244129  -1.3349514
H   -2.3021180   1.7892819  -1.5229197
H   -1.8709947   0.6184440  -0.6660566
O    2.9877717  -4.6553061   0.1842458
H    2.1926201  -4.9534012  -0.2570301
H    3.4846325  -5.4561834   0.3503059
O    2.7293451  -2.8996513   2.4658619
H    2.8057650  -3.5090451   1.7319338
H    1.8073554  -2.9429424   2.7186703
O   -0.7568630  -3.1698192   0.3497751
H   -0.0565953  -2.6222937  -0.0047558
H   -0.7050514  -3.9817541  -0.1541380
O   -1.2504090  -2.8014401  -3.8706051
H   -0.4930721  -3.3558830  -4.0573812
H   -1.7510222  -2.7963485  -4.6862102
O    0.6434570  -5.2001953  -1.2579533
H    0.8039517  -4.9042786  -2.1537915
H    0.3231682  -6.0967527  -1.3551702
O   -0.9850430  -0.4538502   2.9896174
H   -1.3584350  -0.0888225   3.7916052
H   -0.7640285  -1.3567496   3.2171620
O    3.2007859  -2.4748354  -3.8899531
H    3.9919095  -2.6430106  -4.4015113
H    3.4945490  -2.4972094  -2.9794291
O    2.2562512   0.2488416  -3.9068100
H    2.6902425  -0.5980105  -4.0085166
H    1.3463360   0.0296939  -3.7071106
O    0.9651952   2.3083298  -0.5483406
H    0.1135945   2.0836124  -0.9226795
H    1.0000244   1.8242138   0.2764442
O   -0.1068371  -3.0450661   2.9461732
H   -0.4169328  -3.2661275   2.0682075
H   -0.4215624  -3.7601062   3.4989090
O   -2.2994667  -0.6599687   0.4498677
H   -1.9966383  -0.5405405   1.3498028
H   -2.0573849  -1.5600159   0.2326981
O    3.5581082  -2.3398552  -1.2664792
H    3.6589303  -3.1748541  -0.8099018
H    2.6876491  -2.0321846  -1.0145048
O    1.1437888  -4.3013560  -3.8884507
H    1.8840704  -3.6980801  -3.9508416
H    1.3209053  -4.9679321  -4.5518942
O    3.6018700  -0.3631922   2.2302908
H    4.1467547  -0.1425775   2.9854604
H    3.4051323  -1.2933159   2.3399060
O    1.1221079   0.4035243   1.3977118
H    0.4394503   0.2310599   2.0458521
H    1.9425211   0.2825047   1.8753389
O   -0.1245651  -0.5361404  -2.8264405
H   -0.6330886  -1.2385849  -3.2311956
H   -0.7800199   0.0973908  -2.5351186
O    1.1060735  -1.4712043  -0.6012419
H    1.1151669  -0.7821315   0.0627967
H    0.6708433  -1.0726717  -1.3546327
O    4.5327057   0.1175949  -0.4000497
H    4.4310821  -0.7870191  -0.6953417
H    4.3002923   0.0945891   0.5280161
O    3.0097931   1.5611605  -1.8602817
H    2.2267766   1.8699859  -1.3666243
H    3.5968913   1.0251014  -1.2944709
H    2.7518288   1.0740644  -2.6655005
61
   Energy =    -1162.2771470457  kJ/mol
O    4.1590998   2.4050992  -2.5953294
H    4.6929833   3.1118493  -2.9577159
H    3.4774715   2.8521783  -2.0939768
O   -0.9524782  -3.5767725  -0.6415408
H   -1.2300257  -4.4786871  -0.4822650
H   -0.1093699  -3.6602232  -1.0865752
O   -0.1688667  -2.1250929   1.6262172
H   -0.7179184  -2.3727488   2.3698972
H   -0.4983906  -2.6522322   0.8986257
O   -0.9541212   0.3694728  -1.7341229
H   -1.5795330  -0.2905057  -2.0326857
H   -0.1125497  -0.0859827  -1.7211194
O    0.1503827   2.2593166  -3.3823611
H   -0.4532651   1.6803056  -2.9173806
H   -0.4171341   2.8647590  -3.8590323
O   -2.2565365  -2.0274533  -2.5554017
H   -3.1992429  -2.1827072  -2.6106482
H   -1.9516815  -2.6382204  -1.8846720
O    1.3567051   2.2381242   1.1386551
H    0.5132735   1.7900501   1.1995146
H    1.3532044   2.8563903   1.8691248
O    1.5873373  -3.5651097  -4.5489171
H    0.8200857  -3.0520152  -4.8017220
H    1.6046552  -4.2928345  -5.1701803
O    3.7769264  -1.7580566  -4.3096224
H    3.1162230  -2.4327925  -4.4647149
H    3.2948745  -0.9331423  -4.3643358
O    5.2412361   0.3666844  -1.0213457
H    5.0326380   1.0946430  -1.6065076
H    4.5490476   0.3839441  -0.3607185
O   -0.8272783   0.7028780   1.0520331
H   -1.0542713   0.6652084   0.1231055
H   -0.6049869  -0.1992251   1.2814843
O    1.9633472   3.3297114  -1.4284288
H    1.6965676   3.0202410  -0.5630341
H    1.2559989   3.0531940  -2.0107068
O    1.4147070  -3.4101726  -1.8059866
H    1.4608238  -3.7075905  -2.7144287
H    1.4991679  -2.4584668  -1.8605183
O   -0.4591505  -1.8059841  -4.7362750
H   -0.9197095  -1.5421991  -5.5326131
H   -1.1534926  -1.9460127  -4.0927439
O    2.6281421  -2.2478305   1.8422530
H    1.6749679  -2.3312745   1.8608865
H    2.9101535  -2.5226599   2.7144856
O    2.9421153   0.1349906   0.4622062
H    2.5032005   0.8902126   0.8531598
H    2.9075281  -0.5399258   1.1398070
O    2.4720266   0.6467464  -3.8491544
H    3.1002765   1.3137126  -3.5729125
H    1.6717594   1.1354802  -4.0403689
O    1.5330786  -0.7381674  -1.7045043
H    1.9472271  -0.2788909  -2.4348449
H    2.0074070  -0.4351001  -0.9305444
O    3.8421755  -3.5024449  -0.4761934
H    3.0135256  -3.6868194  -0.9180040
H    3.5869549  -3.1091056   0.3580715
O    5.0422566  -1.9089765  -2.0887184
H    4.6099472  -2.5253354  -1.4679158
H    4.5587026  -1.8608472  -2.9349126
H    5.1510850  -1.0242323  -1.6917678
61
   Energy =    -1161.6926023736  kJ/mol
O   -4.1131018  -1.5368459   0.9620665
H   -3.7139495  -0.6933162   0.7499665
H   -5.0433409  -1.4166195   0.7721927
O   -3.5364907  -2.7509016   3.4515010
H   -4.1733735  -3.4644027   3.4853801
H   -3.7202441  -2.3042891   2.6252909
O   -2.1232676  -3.1265825  -0.2242062
H   -2.9809008  -2.7549207  -0.0188185
H   -1.9883110  -2.9217872  -1.1492451
O   -0.6872805  -3.2466514   3.6397710
H   -1.6361112  -3.2987210   3.7531740
H   -0.5696639  -2.7733772   2.8163457
O    2.0800197  -2.2143871  -0.1028115
H    1.9411979  -2.8752007  -0.7809746
H    1.2352055  -2.1453640   0.3414587
O   -2.7279159   0.7537270   0.2797505
H   -3.1782302   1.5286397  -0.0557768
H   -2.0874515   0.5364265  -0.3973293
O    3.1462220  -3.0886766   2.3049859
H    2.5361692  -3.7927158   2.5241110
H    2.9527283  -2.8791920   1.3914610
O   -0.9524934  -2.4916161  -2.6462228
H   -1.2342149  -2.5693238  -3.5575107
H   -0.2059977  -3.0861134  -2.5743317
O   -3.6288337  -0.6884900   5.3854887
H   -3.6759962  -1.4593056   4.8202717
H   -3.8999184  -1.0055716   6.2467805
O    1.9695369   0.3908551  -0.7011308
H    2.2217680  -0.5322382  -0.6897460
H    2.5888634   0.8013958  -1.3042413
O   -0.2319270  -5.2764367   0.1052487
H    0.1978346  -5.2412040   0.9595993
H   -1.0132258  -4.7332513   0.2070967
O   -0.7914462   0.5701098   2.2567692
H   -1.0735598   0.6370285   3.1687917
H   -1.5272628   0.9160057   1.7520107
O   -0.2461546  -1.9524777   1.3274727
H   -0.9510741  -2.2099514   0.7336317
H   -0.4432172  -1.0438196   1.5540957
O    1.9474762   0.9413059   2.0627100
H    0.9931250   1.0070818   2.0898873
H    2.1534240   0.8214414   1.1358501
O    1.1003897  -4.1300559  -1.8710104
H    1.6106623  -4.7309067  -2.4136442
H    0.6845288  -4.6916034  -1.2171179
O    0.7068630  -1.4397176   5.2176747
H    0.1200937  -0.6868662   5.2867245
H    0.1776408  -2.1188768   4.7999213
O    1.0823161  -5.0493959   2.6542677
H    1.2899472  -5.8706876   3.0994873
H    0.4156275  -4.6396989   3.2051996
O   -0.7949593   0.0953514  -1.4325990
H   -0.7598380  -0.7410107  -1.8964051
H    0.1175484   0.2903994  -1.2201437
O   -1.2671589   0.5703692   4.9751252
H   -1.2395670   1.3990114   5.4530813
H   -2.1068117   0.1809232   5.2183663
O    2.6226776  -0.9738011   3.6128823
H    1.9127402  -1.1382184   4.2618365
H    2.8455514  -1.7848206   3.1181497
H    2.3892188  -0.2433270   3.0094836
61
   Energy =    -1161.6850991725  kJ/mol
O   -2.6522530   0.7181606  -4.5063275
H   -1.9326149   1.2423480  -4.1553290
H   -2.6012664   0.8444070  -5.4535938
O   -3.6792584  -3.5597259  -1.8340002
H   -4.2201294  -4.1774158  -2.3257003
H   -3.3834088  -2.9265909  -2.4878078
O   -2.1914123  -1.6786793  -3.1444601
H   -1.3172310  -1.9759364  -3.3960479
H   -2.3782178  -0.9523920  -3.7389867
O   -3.8642390  -2.1681513   0.6419003
H   -4.2128045  -2.6895627  -0.0809300
H   -3.1048612  -1.7199118   0.2700429
O   -0.0152648  -1.8492544   1.2790851
H    0.1508771  -2.7905204   1.3266924
H   -0.6138983  -1.7483881   0.5392775
O   -0.6640244   1.9745006  -3.1435853
H   -0.0242097   1.3270687  -2.8480849
H   -0.1354885   2.6999440  -3.4755988
O   -1.4418532  -1.3827035   3.5952184
H   -0.8773539  -1.5396569   2.8385432
H   -2.0601247  -2.1131501   3.5889444
O    0.3919344  -2.5471579  -2.8352441
H    0.1070477  -3.1416635  -2.1415194
H    1.0471867  -3.0449838  -3.3237778
O   -5.0811099   0.6828189  -3.0449756
H   -5.8291004   0.7545698  -3.6376081
H   -4.3166390   0.8046288  -3.6076458
O    1.2946461   0.4337916   0.6990736
H    2.1933268   0.5790174   0.9942577
H    1.0811898  -0.4476205   1.0046883
O   -1.0063557  -3.8107538  -0.8905022
H   -1.9123447  -3.9795881  -1.1484367
H   -0.8536400  -4.3992706  -0.1514642
O   -2.0584175   1.8837600  -0.7558192
H   -1.6689736   2.1535564  -1.5873206
H   -2.9746857   2.1520014  -0.8217772
O   -1.8161500  -0.8568271  -0.5169665
H   -1.8991278   0.0962589  -0.5413202
H   -1.8698091  -1.1258493  -1.4338084
O   -0.7963313   2.1235369   1.6555393
H   -1.1886811   2.2471973   0.7914669
H   -0.0168167   1.5931832   1.4914260
O   -0.5029835  -4.6468585   1.7061834
H   -1.3191962  -4.4798708   2.1771008
H   -0.0924803  -5.3664625   2.1852538
O   -4.6269122   0.3640399   1.5856524
H   -4.7464029   0.9262929   0.8205088
H   -4.5919346  -0.5230891   1.2283990
O   -2.8950812  -3.6243434   2.7156582
H   -3.3209940  -3.1975176   1.9725099
H   -3.6016302  -4.0911122   3.1614907
O    1.0223966   0.1853821  -2.1595426
H    0.8524018  -0.7452876  -2.3037889
H    1.1254888   0.2663480  -1.2115617
O   -4.7942584   2.0593092  -0.7107332
H   -5.0468292   1.6285569  -1.5271349
H   -5.3721382   2.8198714  -0.6519852
O   -2.5183158   0.8156126   2.9821676
H   -1.8646120   1.3511306   2.4942359
H   -3.3205640   0.6624103   2.4482083
H   -2.1299983  -0.0257286   3.2880112
61
   Energy =    -1161.6382728766  kJ/mol
O   -3.4427691   2.0969609  -2.9709201
H   -3.9681271   2.2218602  -3.7610153
H   -4.0596141   2.2231022  -2.2501970
O    1.3316787  -0.0459040   3.2042105
H    0.7193191  -0.7799092   3.2500727
H    1.9654697  -0.2183376   3.9002183
O    0.3077901   2.6402652   2.9209295
H    0.6459930   1.7591292   3.0792625
H   -0.6163569   2.5898949   3.1643767
O   -2.5439511  -0.1929864   2.1673359
H   -2.1122062  -0.9156581   2.6225207
H   -1.9085428   0.0904963   1.5102628
O   -4.3134840  -0.6117492   0.0506404
H   -5.0502407  -1.2106734   0.1703504
H   -3.8468349  -0.6354700   0.8858214
O   -0.5799943  -2.0556179   2.9898540
H   -0.6408851  -2.7597481   3.6351014
H   -0.4702972  -2.5061519   2.1526940
O   -2.4822789   3.1381409   0.6970307
H   -2.1368796   4.0012251   0.4697945
H   -2.5723721   3.1589335   1.6495548
O    1.5886144  -1.9153915  -1.0449565
H    2.4199835  -2.3485592  -1.2374206
H    1.8246336  -1.1878983  -0.4697175
O    0.2524032  -0.4079791  -3.0379150
H    0.7773279  -0.9778290  -2.4761530
H   -0.6457183  -0.5292752  -2.7304800
O   -1.0969129   3.5917928  -2.8394345
H   -1.9468093   3.1518951  -2.8435988
H   -1.1128344   4.1370961  -2.0531508
O   -2.4892553   2.2866884   3.3265580
H   -2.6558883   1.3657251   3.1267799
H   -3.0202396   2.4636996   4.1028144
O   -4.7312044   2.1591412  -0.6772920
H   -4.0813767   2.5895308  -0.1220082
H   -4.7402088   1.2507774  -0.3762182
O    1.6613610   0.2851376   0.4679014
H    1.7993526   0.1555063   1.4059873
H    0.7416984   0.5391817   0.3935131
O   -0.4858882  -3.0124146   0.4629802
H   -0.6833451  -3.9121771   0.2035778
H    0.2627133  -2.7651005  -0.0794982
O    1.2083020   4.2315703   0.9302225
H    0.8697206   3.6498512   1.6105289
H    1.8105527   4.8150771   1.3913788
O   -0.9859065   5.1391673  -0.4421562
H   -0.1597287   5.0034890   0.0213875
H   -1.0601497   6.0895018  -0.5270295
O   -2.2749552  -0.1544408  -1.9270602
H   -2.9598398  -0.6137417  -1.4414399
H   -2.7407265   0.5249748  -2.4141975
O   -0.9771848   0.8840012   0.2291563
H   -1.3788487   0.5742900  -0.5823832
H   -1.3140701   1.7729117   0.3396001
O    2.4501275   2.5057018  -0.9441107
H    2.0967668   3.2045307  -0.3939965
H    2.3969063   1.7210093  -0.3988800
O    0.9244416   2.0550609  -2.9255572
H    1.5248819   2.2321825  -2.1770353
H    0.6689051   1.1139459  -2.9600430
H    0.1399267   2.6345612  -2.8955344
61
   Energy =    -1161.5912157934  kJ/mol
O   -0.8389412   2.1352078  -1.4362265
H   -1.0493022   1.4238740  -0.8315746
H   -1.6667246   2.5999468  -1.5572369
O    4.8591673  -2.3173351   0.5583042
H    3.9672817  -2.6225318   0.3932394
H    5.3486627  -3.1112876   0.7725118
O    4.6607767  -0.3820159   2.6720268
H    3.7393287  -0.4375581   2.9244151
H    4.7697084  -1.0642485   2.0098004
O    2.1724418  -2.4961331  -0.0075282
H    2.1884588  -1.5980479  -0.3377365
H    1.9139800  -3.0247099  -0.7622833
O   -0.7947120  -1.7476531  -2.5879683
H   -0.2395254  -2.5268424  -2.5659881
H   -1.5909863  -2.0329498  -3.0356337
O    1.3102305  -3.5675790  -2.4703713
H    1.8084382  -3.1461560  -3.1704020
H    1.3405662  -4.5003288  -2.6822883
O    1.8288941  -0.0819876   3.2530971
H    1.2266499  -0.7390716   2.9046810
H    1.5507543   0.0412699   4.1604543
O    4.7085348  -0.5266097  -4.1162115
H    5.0241669  -0.5614671  -3.2134311
H    5.4970708  -0.6224513  -4.6499498
O    3.0238770   1.7684623  -4.1633314
H    2.2142566   1.3090311  -3.9413198
H    3.6782197   1.0750629  -4.2463021
O    1.4851303   3.5635068  -0.6981607
H    0.6602689   3.2014170  -1.0211869
H    1.6397603   3.1075577   0.1289132
O    0.2532415  -1.8246871   1.7983689
H    0.8733611  -2.2688881   1.2204516
H   -0.2579654  -2.5321065   2.1908946
O   -1.2016405  -0.2286923  -0.1865213
H   -0.7750301  -0.6448500   0.5622562
H   -1.0842775  -0.8496689  -0.9051764
O    5.0451368  -0.3411013  -1.4697403
H    4.1227630  -0.1959568  -1.2599525
H    5.3126171  -1.0565954  -0.8932217
O    2.3257866  -1.9214895  -4.3389016
H    3.2076435  -1.5512516  -4.3056832
H    2.1561783  -2.0540385  -5.2713795
O    4.9482298   2.1395039   1.8434625
H    5.0449929   1.2516499   2.1872698
H    5.3724390   2.6968758   2.4955625
O    2.2876045   1.7994803   1.2342593
H    1.9271536   1.3213275   1.9807821
H    3.1747772   2.0344190   1.5055149
O    0.8342627   0.5840966  -2.9637705
H    0.1268920   1.1514749  -2.6578951
H    0.4049809  -0.2471208  -3.1653790
O    2.4513720   0.0295887  -0.8414586
H    1.8499602   0.3036346  -1.5335958
H    2.3339372   0.6805948  -0.1499013
O    5.5160290   2.3468866  -0.8921205
H    5.5674295   1.4108482  -1.0845818
H    5.4150850   2.3911927   0.0585101
O    3.5400115   3.2906026  -2.1917695
H    4.2984879   2.9484099  -1.6820604
H    3.3497879   2.7273414  -2.9655507
H    2.7513013   3.3949593  -1.6267638
61
   Energy =    -1160.9791829829  kJ/mol
O   -3.6503612   3.0816280  -2.1498770
H   -4.4293072   3.5328655  -2.4746524
H   -3.9036171   2.7575039  -1.2857842
O    2.3617396  -1.2618119   1.4018214
H    1.5752240  -1.7212226   1.6953964
H    3.0769592  -1.8718483   1.5811751
O    2.0532083   1.2538921   2.7355156
H    2.3400226   0.4435862   2.3148100
H    1.1841306   1.0504282   3.0807079
O   -1.4807351  -1.7368179  -0.0264189
H   -1.1797198  -0.8427539  -0.1873246
H   -1.0714755  -2.2559723  -0.7183991
O   -3.8914338  -0.8950905  -1.0614572
H   -3.2065759  -1.4120008  -0.6376357
H   -4.6451129  -1.4833956  -1.1028854
O   -0.1609677  -2.0914376   2.2503736
H   -0.3384026  -2.9337091   2.6686402
H   -0.6930404  -2.1017149   1.4549842
O   -2.4290854   2.1274092   2.4735095
H   -1.9073155   1.4549471   2.9110048
H   -2.9336913   2.5350834   3.1770903
O    1.4227012  -1.2845409  -3.4211086
H    1.8704845  -0.9326404  -2.6520134
H    2.1274508  -1.6077534  -3.9821013
O   -0.0084011   1.0170282  -4.2868831
H    0.5225280   0.2440096  -4.0960752
H   -0.8827590   0.7918471  -3.9696402
O   -1.1296978   4.2804577  -1.8880963
H   -1.0418088   4.0391693  -0.9661925
H   -2.0129400   3.9995567  -2.1264849
O   -0.5730944   0.3138535   3.5742433
H   -0.5381276  -0.5623779   3.1910370
H   -0.6011509   0.1617602   4.5186646
O   -4.0979560   1.7086633   0.1207365
H   -3.5572473   1.7467745   0.9094271
H   -4.0752801   0.7885685  -0.1414899
O    2.0014161  -0.0316530  -1.1264912
H    2.2407089  -0.5204057  -0.3392739
H    1.0906810   0.2245117  -0.9822957
O   -0.2205576  -3.0984894  -2.0335115
H    0.3225565  -2.5619085  -2.6105377
H   -0.6847466  -3.6915558  -2.6239793
O    1.9572738   3.4107885   1.1588730
H    2.1136356   2.6765996   1.7524796
H    2.3984488   4.1522627   1.5729164
O   -0.6782414   3.0853123   0.5489615
H   -1.2455310   3.0141099   1.3164015
H    0.1780502   3.3221012   0.9046961
O   -2.3716381   0.7464355  -2.8400993
H   -2.9574922   0.0619211  -2.5175062
H   -2.8963262   1.5461327  -2.8078817
O   -0.5843960   0.7040236  -0.7575637
H   -1.1574937   0.8601441  -1.5079214
H   -0.6343740   1.5109506  -0.2454873
O    2.6623138   2.6450727  -1.4784981
H    2.5044397   3.0236835  -0.6138705
H    2.6475685   1.6993659  -1.3326474
O    0.7824526   3.1514523  -3.1208385
H    1.5149850   2.9723816  -2.5015521
H    0.4889791   2.3354436  -3.5682631
H    0.0392019   3.5963926  -2.6716257
61
   Energy =    -1160.8180032571  kJ/mol
O   -3.7254820   1.4141681  -3.7717009
H   -4.4855535   1.7710408  -4.2308137
H   -4.0813718   0.7106839  -3.2292031
O    3.0315168  -2.2060538  -0.8755562
H    3.8673260  -2.4946359  -0.5095033
H    2.8057352  -2.8787827  -1.5176697
O    1.0498026  -1.2977981   1.0176064
H    0.2572729  -1.8196525   0.8934454
H    1.6883520  -1.6851765   0.4192387
O   -0.6874222  -3.0091872  -2.1638514
H    0.1657461  -3.4156533  -2.3146505
H   -0.5136189  -2.0685593  -2.1932248
O   -1.0966034  -2.4253225  -5.0712647
H   -1.2152509  -2.8137589  -4.2047250
H   -0.1583424  -2.5034116  -5.2427867
O    1.9742629  -3.8249337  -2.8593399
H    2.0430998  -3.4325457  -3.7294804
H    2.1907697  -4.7473063  -2.9942652
O   -3.3461890  -0.9785881   0.3759867
H   -3.9363459  -1.0369851   1.1270899
H   -2.7471035  -1.7170818   0.4835729
O    2.7430946   0.0681692  -4.9148380
H    2.8325562   0.1049645  -3.9627382
H    3.6040009   0.3222260  -5.2467218
O    0.6426216   2.0279993  -5.1027134
H   -0.0760822   1.3968261  -5.1333168
H    1.4345394   1.4911292  -5.1248015
O   -2.0969591   3.0711103  -2.1468181
H   -2.6806247   2.6424960  -2.7724981
H   -2.0524593   2.4659526  -1.4067808
O   -1.3413448  -2.8595624   0.4359727
H   -1.1687221  -3.0960015  -0.4751526
H   -1.4345891  -3.6979685   0.8878932
O   -4.2133077  -0.8406514  -2.3187814
H   -4.0286156  -0.9120625  -1.3824905
H   -4.9269158  -1.4600033  -2.4704983
O    2.4403334   0.1364184  -2.2731599
H    1.5009850  -0.0441848  -2.2438644
H    2.8367233  -0.5715529  -1.7657124
O    1.8220615  -2.5109674  -5.2762290
H    2.1783369  -1.6234389  -5.2414106
H    2.1520227  -2.8698330  -6.0997534
O    0.6879919   1.3805580   1.1217728
H    0.8792053   1.7036707   2.0020494
H    0.9200907   0.4525925   1.1511234
O   -1.5931509   1.0595478  -0.3324520
H   -0.9656739   1.2595920   0.3618867
H   -2.2407992   0.4923708   0.0855350
O   -1.3596767   0.2380871  -4.6095801
H   -2.2582654   0.5616915  -4.5490012
H   -1.4487087  -0.6581309  -4.9331814
O   -0.2080913  -0.3380517  -2.2432961
H   -0.6516840  -0.0516034  -3.0414341
H   -0.6646683   0.1195490  -1.5376118
O    1.9218403   2.6098627  -1.1423781
H    1.5004631   2.3508484  -0.3231076
H    2.3182017   1.8041930  -1.4735053
O    0.2922965   3.3630464  -2.9592112
H    0.4465820   2.8651892  -3.7841475
H   -0.6325712   3.2762239  -2.6604351
H    0.9174696   3.0933871  -2.2601918
61
   Energy =    -1160.7779258668  kJ/mol
O    0.6677036   3.3880824  -3.1886616
H    0.3906490   4.2628980  -3.4603042
H    0.3779128   3.3161557  -2.2794316
O    1.6895610  -4.5099131  -1.5624387
H    1.8614182  -5.4511098  -1.5408721
H    0.7368024  -4.4412486  -1.6206397
O    3.0102339  -2.8332282   0.2701749
H    2.5418340  -3.4358289  -0.3071683
H    3.2899945  -3.3757803   1.0072111
O   -0.7885470  -1.4123772  -0.7674694
H   -1.0652150  -2.3023648  -0.9847899
H   -0.0612157  -1.2349162  -1.3635802
O   -2.1084616   0.7582322  -1.8019629
H   -3.0469056   0.8599224  -1.6443767
H   -1.8818364  -0.0683024  -1.3761311
O   -0.9933414  -4.0210614  -1.8916092
H   -1.1771823  -3.7666586  -2.7956739
H   -1.6588122  -4.6776935  -1.6870752
O    1.5520077   1.5187056   0.9853799
H    1.7348199   1.9990394   1.7926657
H    1.3047131   0.6419451   1.2786166
O    0.8950668  -2.8146362  -5.9071182
H    1.1253066  -3.3870553  -6.6386763
H    1.5420436  -3.0166989  -5.2315126
O    1.3312997  -0.0085447  -6.0503014
H    0.6165212   0.2792043  -5.4827246
H    1.1983072  -0.9515925  -6.1442436
O    3.3118051   2.5208630  -3.3767488
H    2.4562343   2.9482801  -3.4108763
H    3.3286733   2.0854324  -2.5247119
O    0.9427032  -1.0488659   1.4095569
H    0.2088604  -1.2305516   0.8227721
H    1.6540196  -1.5986617   1.0815251
O   -0.3015695   2.7516700  -0.8042953
H    0.2612008   2.3448640  -0.1457744
H   -0.9623171   2.0872551  -0.9987602
O    2.4028017  -2.8228744  -3.6971481
H    1.9730811  -2.0801692  -3.2733788
H    2.2943083  -3.5466484  -3.0805189
O   -1.4040884  -2.9387388  -4.3329702
H   -2.2029550  -3.0317508  -4.8516339
H   -0.6957688  -2.9691445  -4.9757844
O    4.9037711  -1.1794863  -1.0080055
H    5.7623548  -1.2450924  -0.5904157
H    4.3746287  -1.8491839  -0.5751491
O    3.0485204   0.8714668  -1.1919309
H    3.8000420   0.3352234  -0.9399200
H    2.6876994   1.1838280  -0.3624190
O   -0.2653346   0.9363356  -3.9866300
H   -1.0989237   0.8141415  -3.5327037
H   -0.0351003   1.8507956  -3.8235153
O    1.2400683  -0.7355082  -2.4542202
H    0.7877727  -0.1240266  -3.0350560
H    1.8757159  -0.1953190  -1.9851796
O    4.7155076  -1.3411728  -3.9036876
H    4.0493386  -2.0278271  -3.8796884
H    4.9349374  -1.1875405  -2.9849390
O    3.5914310   0.6588835  -5.0528441
H    4.0372381  -0.0982816  -4.6284118
H    2.7330607   0.3959889  -5.4352999
H    3.4892407   1.4040688  -4.4311998
61
   Energy =    -1159.8826899921  kJ/mol
O    0.1326083  -3.2392428  -3.5599893
H    0.1720947  -4.1284958  -3.9114451
H   -0.7923324  -3.1028311  -3.3557153
O   -0.9485653   3.6491577  -0.7517849
H   -1.1055026   3.1543261   0.0521826
H   -1.0544591   4.5648190  -0.4944870
O   -2.1121259   2.8961279  -3.2056531
H   -2.9538315   3.3488109  -3.2552620
H   -1.7875760   3.0887206  -2.3262063
O   -2.4994397   0.3070261  -0.3638971
H   -1.6461233   0.2966532  -0.7970193
H   -2.3753979   0.8739583   0.3970580
O   -2.5336804  -2.3099469   0.0187534
H   -2.6981875  -1.3672157   0.0119241
H   -3.3207193  -2.6880168   0.4105240
O   -1.2498256   2.0530481   1.4377946
H   -0.4906761   1.4855719   1.5701352
H   -1.4647091   2.3743828   2.3132490
O   -2.3326896  -2.5925850  -2.8451648
H   -2.4515652  -2.5890962  -1.8955819
H   -2.4681508  -1.6822019  -3.1072794
O    3.0385546   1.0857106   0.1519191
H    2.6052363   1.7763989  -0.3491159
H    3.7404256   1.5349399   0.6224734
O    3.6320322  -0.7969476  -1.8733084
H    2.9306824  -1.3993401  -1.6261588
H    3.6074027  -0.1127500  -1.2046394
O    1.2769918  -1.3693232  -5.2950412
H    0.5792089  -0.8247722  -5.6589294
H    0.8235214  -1.9942194  -4.7296029
O   -1.9662781   0.0659496  -3.7830957
H   -2.3022942   0.9328481  -3.5563105
H   -1.7367514   0.1324658  -4.7097803
O    0.0033856  -2.3870625   1.0844862
H   -0.9209824  -2.4590226   0.8473854
H    0.1197029  -3.0210403   1.7918712
O    1.4165245   2.3998159  -1.5584701
H    0.8839112   1.6140188  -1.6797030
H    0.7994056   3.0625656  -1.2489894
O    0.7620422   0.3334398   1.7419327
H    0.5262141  -0.5707648   1.5354127
H    1.5701896   0.4882223   1.2532698
O   -0.2374334   2.9632704  -5.2904744
H   -0.2764285   3.7953238  -5.7616621
H   -0.8698555   3.0606528  -4.5788493
O   -0.7471160   0.4110866  -6.2644735
H   -1.0608729   0.3168063  -7.1636504
H   -0.5365780   1.3408169  -6.1800548
O    1.2639180  -2.0999716  -1.3543301
H    0.9414348  -2.4411041  -0.5203730
H    0.9468273  -2.7235532  -2.0073621
O   -0.1174105   0.2020805  -1.7949733
H   -0.5605244   0.0466276  -2.6288412
H    0.3732683  -0.6028814  -1.6302860
O    2.3562561   2.4827608  -4.1174114
H    1.5633333   2.6428726  -4.6287713
H    2.0872788   2.6178883  -3.2089825
O    3.0948874   0.0461898  -4.2017546
H    3.3176794  -0.2726517  -3.3068304
H    2.4033110  -0.5059807  -4.6128696
H    2.8362078   0.9869877  -4.1887282
61
   Energy =    -1159.7732210834  kJ/mol
O   -1.3591641   0.4480232  -0.6568349
H   -0.6241720   0.8555600  -1.1146030
H   -2.1329507   0.7376719  -1.1397523
O    0.0575676  -1.8466348   2.8276520
H   -0.5703536  -1.1396765   2.6800843
H    0.7663923  -1.6709621   2.2091394
O   -0.3324805  -2.2181269  -0.5774671
H   -0.1246861  -2.5064277  -1.4660364
H   -0.8829491  -1.4447347  -0.6987109
O    1.4871161  -2.3061724   4.9770333
H    0.7537305  -2.1178137   4.3917830
H    1.0866361  -2.3995231   5.8411818
O    3.9337914  -3.0603962  -0.1395030
H    3.1920458  -2.5425653   0.1727724
H    3.5361081  -3.8401178  -0.5264572
O    0.9434921   1.3948824  -1.7795974
H    1.4039206   0.6719119  -2.2052389
H    0.9665731   2.1047875  -2.4209657
O    4.8893366  -3.2737201   2.4329603
H    4.6885262  -3.3473161   1.5001634
H    4.1333522  -3.6624471   2.8725400
O    1.0156377  -3.1569909  -2.8200884
H    0.7334664  -3.5165479  -3.6608912
H    1.4207487  -3.8961286  -2.3668646
O   -1.2684189   0.6096775   2.1209827
H   -1.3467218   0.6327009   1.1674682
H   -2.1357861   0.8593875   2.4390554
O    4.8777649  -1.0542466  -1.6257026
H    4.7165586  -1.9142543  -1.2380809
H    5.6288129  -1.1884254  -2.2034345
O    0.6498978  -4.5442972   1.0803948
H    1.1430528  -4.3768915   1.8832801
H    0.0877463  -3.7763954   0.9795788
O    2.4135203   1.1825113   0.5560797
H    1.9471637   1.5217288  -0.2076574
H    1.9893217   1.6042756   1.3030881
O    1.8886275  -1.5082971   0.7793908
H    1.1704187  -1.6658811   0.1668594
H    2.1073292  -0.5842877   0.6601116
O    5.1010375   0.5274797   0.7049607
H    4.2454670   0.9420422   0.5954687
H    5.2084925  -0.0115540  -0.0784595
O    2.1341245  -4.9552600  -1.0798870
H    1.5668367  -4.9219303  -0.3098709
H    2.2623275  -5.8894673  -1.2432025
O    3.0040195  -0.0277689   4.3021623
H    2.3419540   0.4958665   3.8512448
H    2.5234032  -0.7834472   4.6395188
O    2.4526557  -4.3496927   3.3820897
H    2.1271124  -3.7708120   4.0711253
H    2.5091674  -5.2097058   3.7980647
O    2.3194993  -0.6075426  -2.8230795
H    3.2069468  -0.7169012  -2.4820092
H    1.9602425  -1.4942596  -2.8458575
O    1.1428859   1.7251745   2.9522280
H    1.0489787   2.5502212   3.4279702
H    0.2444858   1.4425719   2.7823330
O    5.0000219  -0.7874085   2.8825209
H    4.2375824  -0.4950959   3.4167725
H    4.9714014  -1.7492218   2.7204046
H    5.0588580  -0.2884839   2.0459814
61
   Energy =    -1159.6747956369  kJ/mol
O    2.2062612   3.5980723  -3.2685879
H    2.3476223   4.2486678  -3.9560424
H    1.2905090   3.7119900  -3.0150687
O    0.9396247  -2.4866699   1.1058310
H    0.6227854  -2.6535872   0.2183612
H    0.7790366  -3.3047331   1.5757623
O    0.3405272   0.0059080   2.5438303
H   -0.4296537   0.4007186   2.1354222
H    0.4725010  -0.8126346   2.0658951
O   -0.9467755   0.0123035  -1.1470555
H   -0.8469819  -0.9278437  -1.2954328
H   -0.0567368   0.3258911  -0.9878535
O   -1.4547034   1.4079472  -3.5184261
H   -2.3658490   1.3788383  -3.8096605
H   -1.4292097   0.8347996  -2.7524605
O    0.1694626  -2.5427158  -1.6182814
H   -0.2831454  -3.2742088  -2.0377038
H    0.8387755  -2.2806688  -2.2501065
O   -1.0833781   3.7074975   0.3016472
H   -1.5239835   2.9173402   0.6136882
H   -1.6433959   4.4260887   0.5946627
O    4.4284723  -2.0685766  -1.8681382
H    4.9411509  -2.8684275  -1.9832496
H    3.7401268  -2.1273969  -2.5303857
O    5.3147288   0.6298131  -2.3759272
H    4.4468095   0.7625582  -2.7566450
H    5.3351894  -0.2981866  -2.1430125
O    3.6433982   4.0719061  -0.8989450
H    2.9247503   3.9608204  -0.2768063
H    3.2361360   3.9624203  -1.7580152
O   -1.8860050   1.1583743   1.0950778
H   -2.7631246   0.9361409   1.4067263
H   -1.7771435   0.6422069   0.2965970
O   -0.3497985   3.7615133  -2.5382843
H   -0.8111799   3.0121338  -2.9143280
H   -0.6198892   3.7735502  -1.6202661
O    3.2016974  -1.0548646   0.4181342
H    3.6611510  -1.5227506  -0.2788855
H    2.6160473  -1.7082719   0.8001341
O    2.1479982  -1.7105247  -3.4374984
H    2.0401064  -2.0123755  -4.3392172
H    2.2037227  -0.7577855  -3.5084484
O    2.2736250   1.8365376   3.0167733
H    2.3112195   2.0547661   3.9478019
H    1.6253852   1.1347506   2.9608135
O    1.5881780   3.1775882   0.7293851
H    0.6958508   3.5234181   0.7316491
H    1.7602941   2.9517387   1.6432884
O    2.6836398   0.8798777  -3.1247170
H    2.5155492   1.6929974  -3.6005669
H    2.2937734   1.0215918  -2.2622944
O    1.5836396   0.8686277  -0.6936270
H    2.1310235   0.2557904  -0.2030633
H    1.5915566   1.6695872  -0.1699358
O    4.6150462   0.9562603   1.7010589
H    4.2374263   0.1309316   1.3976006
H    3.9244901   1.3562155   2.2292816
O    5.3054309   2.2370476  -0.3982080
H    4.6876912   2.9676925  -0.5898882
H    5.0575301   1.7689845   0.4213332
H    5.3709620   1.6211628  -1.1522486
61
   Energy =    -1159.4401954265  kJ/mol
O   -2.5608090   2.5068026   0.2095407
H   -2.9519299   2.5557087   1.0815980
H   -2.4436106   3.4197651  -0.0524043
O   -1.1429020  -0.5207345  -2.2538911
H   -0.7173028  -0.0512209  -2.9710197
H   -0.7533070  -0.1522645  -1.4612393
O   -0.7422817   0.4672710   0.2337678
H   -0.0788606   0.4897041   0.9231301
H   -1.1907280   1.3097061   0.3048335
O   -2.9465812  -3.7173479  -0.3037981
H   -2.3020208  -3.7928836  -1.0071384
H   -2.7479331  -2.8799868   0.1147907
O   -1.5261217  -3.0317457   3.1614688
H   -0.5730072  -3.0548974   3.0784742
H   -1.8121295  -2.4288844   2.4754593
O   -3.5905384   2.1729023   2.7043608
H   -2.9175600   1.7469092   3.2349089
H   -3.9481291   2.8548100   3.2726759
O   -3.0486622  -5.1372929   2.1135731
H   -2.8698558  -4.9003585   1.2037700
H   -2.4606387  -4.5827194   2.6259479
O    0.6753960   0.1730351   2.6198378
H    1.4294179   0.6693947   2.9375316
H    0.9636218  -0.7393410   2.6384650
O   -3.7874739   0.6629680  -1.6775443
H   -3.4490872   1.3258226  -1.0759054
H   -3.0133567   0.1739060  -1.9557748
O   -2.8325143  -1.6516873   5.0527357
H   -2.7144869  -1.8562123   5.9801462
H   -2.2581668  -2.2663570   4.5964929
O   -0.6876979  -3.2312240  -1.9801603
H   -0.5446688  -3.6884538  -2.8086136
H   -0.8422256  -2.3209877  -2.2320378
O   -4.7802482  -0.1963613   1.9120055
H   -5.3507723  -0.1289724   1.1466217
H   -4.6117221   0.7107255   2.1662567
O   -2.4777775  -1.4645954   1.1702027
H   -3.2804454  -1.0054461   1.4166930
H   -1.9015481  -0.7777009   0.8355583
O   -5.3442788  -2.1156531   3.7990428
H   -5.2826318  -1.3544766   3.2222749
H   -4.5618213  -2.0649429   4.3477139
O    1.1686947  -2.5535683   2.4818602
H    1.2929164  -2.7709690   1.5581951
H    1.8896589  -2.9942583   2.9311421
O   -5.7093118  -3.3407074  -0.1715239
H   -5.8534401  -2.4047393  -0.3095165
H   -4.8246159  -3.4983269  -0.5006448
O    1.4864058  -2.9057697  -0.1967771
H    2.2330344  -3.3830012  -0.5582285
H    0.7577316  -3.1250923  -0.7771069
O   -1.7663602   0.8180623   4.0796991
H   -2.1204417   0.0154597   4.4621994
H   -0.9660243   0.5392419   3.6352074
O   -5.9243405  -0.5285461  -0.5361569
H   -6.7231484  -0.2223790  -0.9651311
H   -5.2138811  -0.1607288  -1.0613323
O   -5.3774520  -4.1229467   2.2412631
H   -4.5234195  -4.5945755   2.2607674
H   -5.3795867  -3.3677568   2.8592189
H   -5.6058970  -3.8405732   1.3355790
61
   Energy =    -1159.1265577342  kJ/mol
O   -0.8632114   3.4952376  -4.0455524
H   -0.8830449   3.9121516  -4.9067380
H   -1.2044795   2.6141758  -4.1975964
O   -0.3070783  -0.4427695   3.9048366
H    0.3723006  -1.0778475   3.6790680
H   -0.3851704  -0.5031437   4.8567336
O   -2.1216147  -0.0272976   1.8433936
H   -2.1755078  -0.7347099   1.2011206
H   -1.6981902  -0.4253099   2.6037548
O    0.5570512  -0.8687779  -0.8233422
H    0.2240650   0.0016447  -0.6057740
H    1.3271086  -0.9773992  -0.2656109
O    1.1801003  -0.0126152  -3.3535816
H    1.0827065  -0.5125375  -2.5433697
H    1.7266293  -0.5650300  -3.9121469
O    1.5509471  -2.0959056   2.8106924
H    2.1348939  -2.6884787   3.2836769
H    2.1306299  -1.5947759   2.2373791
O   -3.2491339  -0.3294970  -2.2525568
H   -3.9905896  -0.7849636  -2.6508592
H   -2.8548131  -0.9775118  -1.6690852
O    2.7146319   2.1420061   1.5729821
H    3.3521230   2.4624480   2.2107699
H    1.8933835   2.0873878   2.0612639
O    1.8533484   4.2386034  -0.2258024
H    1.8456421   3.7585435  -1.0536517
H    2.1901774   3.6103760   0.4127334
O   -2.0719943   4.5394762  -1.7538484
H   -1.6547161   4.3508269  -2.5941707
H   -2.5557430   3.7414694  -1.5416607
O   -1.9099106  -1.8830864  -0.3422960
H   -2.0212651  -2.8289999  -0.2490265
H   -0.9716931  -1.7653202  -0.4897080
O   -1.4187261   0.8749600  -4.1575681
H   -2.0400542   0.4524801  -3.5648512
H   -0.5789407   0.4608132  -3.9598460
O    0.2172445   1.8710892   2.3998710
H    0.0195773   1.1434773   2.9892435
H   -0.1245024   1.5917134   1.5507482
O    2.8506979  -0.5364380   0.8728321
H    3.7168720  -0.7512897   0.5272422
H    2.9022950   0.3947020   1.0876979
O   -3.6514249   2.1885142   1.7762878
H   -4.4828080   2.2014601   2.2500872
H   -3.2672951   1.3381724   1.9889244
O   -2.9687562   2.0746893  -0.8803377
H   -3.3219272   1.3199397  -1.3509484
H   -3.4565042   2.0938920  -0.0571825
O    1.1535878   2.6589349  -2.3718839
H    1.4362524   1.8341665  -2.7664838
H    0.5994559   3.0659222  -3.0375793
O   -0.3433379   1.5919884  -0.2946492
H   -1.2748257   1.7102789  -0.4795523
H    0.1022295   2.0988628  -0.9731765
O   -1.5119217   4.0317895   2.3226136
H   -2.3407520   3.5818360   2.1600299
H   -0.9014612   3.3329855   2.5568404
O   -0.5415750   5.0621728   0.2052265
H   -1.1158965   4.8804101  -0.5624341
H   -0.9160010   4.6874433   1.0247194
H    0.3672524   4.7417355   0.0518044
61
   Energy =    -1159.0768684501  kJ/mol
O   -0.0084745  -1.1840905  -2.5942363
H   -0.0455110  -1.7538879  -3.3622274
H   -0.5824832  -0.4500205  -2.8121966
O    2.7302156  -1.3032131   0.8895487
H    2.6746968  -0.9348147   0.0080434
H    3.3594820  -2.0199314   0.8108723
O    2.0234487   0.0711107  -1.3097110
H    1.4766110  -0.3429388  -1.9770810
H    2.4970243   0.7573521  -1.7794452
O    1.2059594   0.0502564   2.9504259
H    1.0103932   0.5289426   2.1451529
H    1.7569802  -0.6794410   2.6679916
O    1.2242039   3.8161258   1.7395127
H    2.1477170   3.9328046   1.9616857
H    1.1800152   2.9441737   1.3475967
O   -1.3950277   1.1625270  -2.7633944
H   -1.9485648   1.4617302  -3.4844529
H   -0.7714180   1.8756643  -2.6277574
O    0.0541253   3.6605154   4.2433820
H    0.4479864   3.8082263   3.3837854
H    0.6698453   3.0822894   4.6932653
O    3.1053843   2.5315475  -1.7133343
H    3.4661527   2.4618955  -0.8296793
H    3.7957111   2.9570876  -2.2214836
O   -0.0617465  -2.3072455   0.0905704
H   -0.0463976  -1.9672936  -0.8038839
H    0.7808711  -2.0455613   0.4612026
O   -0.6688119   4.7345385   0.0440302
H   -0.8020523   5.6646684  -0.1375096
H    0.0781763   4.7113446   0.6417943
O    3.6201980   1.7379099   0.8683758
H    3.6611296   0.8135465   1.1127692
H    3.9011205   2.2064966   1.6540985
O   -2.0147395   0.9967616  -0.0749991
H   -2.3229790   0.1402142   0.2202402
H   -2.0520008   0.9490438  -1.0300833
O    0.5845844   1.3731105   0.7091461
H   -0.3283005   1.2605153   0.4449213
H    1.0912069   1.0159918  -0.0199980
O   -2.7499807   3.2397176   1.3195696
H   -2.1194498   3.8676203   0.9674045
H   -2.6735487   2.4763862   0.7474379
O    3.7442178   3.4116796   3.0600967
H    4.4390047   3.9485104   3.4408001
H    3.3599947   2.9519943   3.8063629
O   -1.5314189  -0.0714257   3.5842316
H   -1.9151759  -0.5499777   2.8496774
H   -0.5870097  -0.1805497   3.4745299
O    2.1819012   1.8590766   4.7334941
H    2.4133932   1.4420605   5.5631688
H    1.9089391   1.1358179   4.1693666
O    0.2842784   3.1576414  -2.1709807
H    1.2122034   3.0263861  -1.9771290
H   -0.0349594   3.7070494  -1.4553765
O   -2.3270503  -1.3917323   1.2295383
H   -1.5531864  -1.8447721   0.8952617
H   -3.0034824  -2.0676888   1.2666009
O   -2.0665916   2.4278860   3.6249598
H   -1.2850481   2.9237892   3.9339184
H   -2.3665057   2.7463794   2.7527218
H   -1.8945893   1.4674560   3.6117330
61
   Energy =    -1158.8538433279  kJ/mol
O    1.2907791  -0.0495530  -4.3061081
H    0.7247850   0.6248701  -3.9310675
H    1.4010426   0.2109185  -5.2203553
O    1.8162122  -5.0991511  -3.3549369
H    1.3392757  -5.9128459  -3.5170591
H    2.7256091  -5.3075199  -3.5680825
O    3.2035114  -0.2684508  -2.2298846
H    3.4688490   0.6236520  -2.0071745
H    2.7728642  -0.1854101  -3.0804718
O    1.3142899  -3.8167453  -0.7341438
H    1.4704733  -4.2086582  -1.5931329
H    1.2796317  -2.8753336  -0.9026490
O    1.9789841   0.1333870   1.8504560
H    2.9062451   0.3657679   1.8053190
H    1.7899462  -0.2653653   1.0012726
O   -0.3063260   1.7028335  -2.9148902
H    0.1981190   2.1503437  -2.2358312
H   -0.8184756   2.3966549  -3.3298190
O    1.2819895  -2.2621715   3.0415049
H    1.8498607  -2.8510955   2.5449748
H    1.6033173  -1.3854967   2.8316451
O    3.8048289   2.1506172  -0.9781304
H    4.3974221   2.8474867  -1.2593019
H    4.2120647   1.7930701  -0.1893526
O    0.4546043  -2.5944432  -3.3778548
H    0.7150502  -1.7989491  -3.8417602
H    0.9488671  -3.2939101  -3.8048228
O    0.1129500   2.0396824   1.6721765
H    0.8591176   1.4963237   1.9248552
H    0.0709654   2.7179646   2.3459879
O    4.7000244  -1.6346218  -0.1251460
H    4.1722573  -2.2995490   0.3166514
H    4.2405551  -1.4717863  -0.9486895
O   -1.2341542  -0.2766643  -1.2182233
H   -1.1588429   0.4231247  -1.8666636
H   -1.6865776  -0.9830031  -1.6789292
O    1.2908216  -1.1021189  -0.4991082
H    1.8833293  -0.7457488  -1.1607623
H    0.4229038  -0.8007521  -0.7669665
O   -1.8503688   0.0194534   1.4535087
H   -1.2729357   0.7323679   1.7258600
H   -1.7989975   0.0208290   0.4978882
O    4.6316367   0.6727180   1.1684586
H    4.8237025  -0.1774142   0.7731901
H    5.3663555   0.8336907   1.7601743
O   -1.2865347  -3.9074121   0.1998370
H   -0.3904954  -4.0369615  -0.1102951
H   -1.7498193  -3.5390418  -0.5521750
O    3.0969957  -3.5648831   1.2672503
H    3.5696898  -4.3423302   1.5638773
H    2.5328813  -3.8815846   0.5620366
O    1.0254142   2.8229622  -0.9249914
H    0.6710701   2.6302934  -0.0571377
H    1.9610847   2.6370323  -0.8488195
O   -2.0280153  -2.6824762  -2.2934927
H   -2.7594090  -2.9427063  -2.8531308
H   -1.2535860  -2.7897998  -2.8453914
O   -1.1107279  -2.3040405   2.1818581
H   -1.2042144  -2.9287148   1.4380651
H   -0.1985152  -2.2992871   2.5283129
H   -1.3987544  -1.4065480   1.9294030
61
   Energy =    -1158.3093472548  kJ/mol
O    2.4330566  -3.9041216  -2.2843760
H    2.3858366  -4.8567424  -2.2060481
H    1.5556204  -3.6424778  -2.5627636
O    1.5276108   4.1195408  -2.1734084
H    1.0057738   3.9809756  -1.3832584
H    1.6474349   5.0679366  -2.2185607
O   -0.2376355   1.4737140  -4.5838008
H   -0.8372998   2.1699292  -4.8512673
H   -0.2931229   1.4631214  -3.6284683
O   -0.2712289   0.9902465  -1.9077957
H    0.6441773   0.7131043  -1.8750117
H   -0.3178729   1.7355127  -1.3092525
O   -1.1081807  -1.3009481  -0.7123718
H   -0.9782180  -0.4377476  -1.1046038
H   -2.0564645  -1.3768641  -0.6082292
O    0.0777948   3.0619661  -0.0470713
H   -0.5047318   3.4796357   0.5870154
H    0.6675428   2.5276848   0.4845226
O   -0.0412050  -2.9523149  -2.8187319
H   -0.4117085  -2.4744455  -2.0769643
H   -0.2730964  -2.4256656  -3.5834006
O    4.5432038   1.6598025   0.5000236
H    5.1198494   2.2321280   1.0057654
H    4.3629675   2.1492319  -0.3023635
O    5.4112617  -0.8113049  -0.5394012
H    5.2806396   0.0588754  -0.1631361
H    4.5996857  -1.2803726  -0.3466026
O    4.3166383  -2.7261820  -4.0575317
H    3.6350631  -2.2716410  -4.5522023
H    3.8383528  -3.2449073  -3.4109884
O   -0.4830671  -1.2620031  -5.1272723
H   -0.6166133  -0.3191277  -5.0323906
H   -1.0594746  -1.5146253  -5.8482353
O    0.7732022  -1.4127858   1.3251814
H    0.4913623  -1.8439963   2.1317017
H    0.0034993  -1.4396728   0.7571270
O    3.6398691   2.3538466  -1.9214538
H    3.0935663   1.5713143  -1.9925012
H    3.0277165   3.0832752  -2.0166088
O    1.7671538   1.1779585   0.7234928
H    2.7008468   1.2818016   0.9059354
H    1.5250400   0.3650473   1.1666718
O    2.4501503   1.5496820  -5.6290267
H    2.4429410   2.0123696  -6.4667137
H    1.5998634   1.7488157  -5.2376072
O    2.2665415  -1.0714889  -4.8034110
H    2.4217145  -0.2880126  -5.3306088
H    1.3828940  -1.3504708  -5.0425502
O    2.8720645  -1.9283294  -0.4470092
H    2.7432549  -2.7634212  -0.8963210
H    2.2304925  -1.9364398   0.2630407
O    2.2015213   0.0316621  -2.2379166
H    2.4209419  -0.6410742  -1.5936094
H    2.2430172  -0.4203713  -3.0804101
O    4.9878103   1.4124315  -4.1026263
H    4.2662426   1.3812337  -4.7304942
H    4.6495656   1.9326230  -3.3740368
O    5.6891392  -0.8307797  -3.0657802
H    5.1904659  -1.5766892  -3.4493550
H    5.4223770   0.0177237  -3.4671099
H    5.6000823  -0.8070086  -2.0943434
61
   Energy =    -1158.2400147321  kJ/mol
O   -3.1857763  -3.3357935  -0.5830167
H   -3.2853518  -4.1293751  -1.1085299
H   -2.9685608  -2.6533506  -1.2177925
O   -1.3672728  -3.0413868   4.0749249
H   -1.3921327  -3.2087719   3.1330037
H   -1.5240901  -3.8965756   4.4748146
O   -1.2246280  -2.9978379   1.3822513
H   -0.3754425  -3.0253863   0.9418237
H   -1.8529873  -3.2561197   0.7082288
O   -2.6625170  -0.7386667   4.9867314
H   -2.3323301  -1.5419025   4.5846865
H   -3.3171838  -1.0376360   5.6175088
O    0.8217734   1.0227818   1.8148781
H    1.5273259   0.4025580   1.9975508
H    0.0234683   0.4964637   1.8542425
O   -2.4586749  -1.1990397  -2.0837830
H   -1.5190648  -1.0487124  -1.9818719
H   -2.6155975  -1.1086209  -3.0234909
O   -0.0558840   2.7009752   3.8163503
H   -0.1721099   2.1039659   4.5552161
H    0.4259580   2.1886127   3.1673786
O    1.2628312  -2.5027930   0.2614304
H    1.8609111  -3.1363694  -0.1344643
H    1.7644015  -2.1147617   0.9781662
O   -5.1069452  -2.6087821   1.3738088
H   -4.5428430  -2.8755075   0.6482073
H   -5.8181642  -3.2491083   1.3727221
O    0.4379074   1.9468669  -0.6558770
H    0.7900121   1.7145403   0.2031329
H    1.1177627   2.4892953  -1.0551507
O    1.1050927  -1.7061031   4.6025014
H    0.3329364  -2.2526166   4.4577642
H    0.7610551  -0.9036412   4.9943486
O   -3.2162743   0.6128580  -0.1128494
H   -4.1221498   0.4814649   0.1663937
H   -3.1256067   0.0705987  -0.8961664
O   -1.5385349  -0.2779387   1.9414814
H   -1.4510433  -1.2101334   1.7434676
H   -2.1066081   0.0618760   1.2503446
O   -2.0315976   3.0720205   0.1696303
H   -2.5357654   2.3065666  -0.1055903
H   -1.1381731   2.8875016  -0.1195008
O    2.4152822  -1.1926096   2.3682001
H    3.3559369  -1.1961425   2.5442896
H    2.0139436  -1.4321211   3.2033126
O   -3.9331648   1.2631250   3.4269682
H   -3.4328772   0.5139648   3.7499582
H   -4.4865342   0.9016996   2.7348661
O   -0.3125308   0.5594164   5.6527082
H   -1.1888548   0.1849677   5.5649829
H   -0.2161085   0.7274172   6.5899007
O    0.0996355  -0.6942949  -1.6751325
H    0.2376403   0.2102901  -1.3948970
H    0.5423707  -1.2215927  -1.0104568
O   -5.4919022   0.0984688   1.3282580
H   -5.5105431  -0.8571014   1.3771388
H   -6.4094599   0.3515822   1.2288973
O   -2.2964195   3.0899154   2.6986542
H   -1.4375988   2.9771680   3.1479878
H   -2.1890048   3.1121703   1.7290397
H   -2.9313650   2.4001321   2.9692628
61
   Energy =    -1157.8718493754  kJ/mol
O    1.2034354   1.9151661  -1.7419869
H    2.0081174   2.2379795  -2.1471162
H    0.5024092   2.2499047  -2.3008819
O   -5.8846268  -0.8845390   0.2899107
H   -6.6708402  -1.4286802   0.2495369
H   -5.6419637  -0.7452646  -0.6252770
O   -5.8542211   1.8593035   1.0687779
H   -5.8011163   2.2153037   0.1820451
H   -6.0036037   0.9224825   0.9426733
O   -4.6577134  -0.0462995  -1.9900900
H   -3.7905069   0.0784702  -1.6050748
H   -4.5128372  -0.6523990  -2.7163858
O   -1.2350739  -0.4758416  -4.0865760
H   -0.8742284  -0.6164537  -4.9617160
H   -1.9994481  -1.0503172  -4.0470651
O   -3.4771168  -2.0290393  -3.5622652
H   -3.8781110  -2.6071768  -4.2109653
H   -3.2772122  -2.6013802  -2.8217820
O   -3.1154828   3.8343187  -1.9871565
H   -4.0130116   3.5039499  -2.0210655
H   -3.1772263   4.7308703  -2.3161461
O   -1.4234681  -3.6689956   1.1720902
H   -2.1521485  -3.1275966   1.4750148
H   -1.3430299  -4.3553073   1.8341757
O    0.6679082  -1.8361280   0.7899088
H    0.5110770  -1.5921288  -0.1220778
H    0.0415180  -2.5390482   0.9613431
O    0.5532851   2.3338833   0.9659637
H    0.9472967   2.2168321   0.1017269
H   -0.3187665   2.6848619   0.7865446
O   -5.5337119   2.5049991  -1.7731775
H   -6.3267857   2.7572966  -2.2456511
H   -5.3467551   1.6164532  -2.0754762
O   -1.0008320   2.3136032  -3.2327466
H   -1.3113734   1.4582769  -3.5291115
H   -1.7837487   2.7502232  -2.8977008
O   -3.3117168  -1.6217532   1.1042401
H   -4.2605251  -1.5088116   1.0507774
H   -2.9561699  -0.9345141   0.5410882
O   -3.0615097  -3.3794689  -1.2621000
H   -3.2432572  -2.8474806  -0.4876275
H   -2.3213790  -3.9298363  -1.0068481
O   -3.6804084   2.4010351   2.5231616
H   -4.5206759   2.2156977   2.1042919
H   -3.8979610   2.9852082   3.2492910
O   -2.0859028   2.7651469   0.3508413
H   -2.4400666   3.3590292  -0.3107651
H   -2.6601370   2.8793878   1.1078455
O    0.0311928  -0.5641696  -1.5939676
H    0.6124535   0.1924923  -1.6677924
H   -0.2128028  -0.7682615  -2.4965550
O   -2.3783780   0.2412253  -0.5962656
H   -1.5208577   0.0091668  -0.9521576
H   -2.2658184   1.1298278  -0.2592682
O   -2.2118941   0.0587350   3.1377645
H   -2.6828014  -0.5964943   2.6232044
H   -2.7121400   0.8652622   3.0148043
O    0.1933076   0.1806213   2.2556633
H   -0.7164800   0.1463438   2.6068002
H    0.3904099  -0.6004077   1.7049092
H    0.3532958   1.0092987   1.7658848
61
   Energy =    -1157.8274562114  kJ/mol
O    3.7532464  -3.0416191  -1.0902728
H    3.6779729  -2.4990745  -0.3055241
H    4.4558153  -3.6592895  -0.8884526
O   -0.0308678   3.2875723  -1.5291437
H   -0.2579863   4.2167627  -1.4995854
H    0.0093554   3.0210744  -0.6108778
O   -1.4854124   1.5955213  -3.2924609
H   -1.7174372   0.7603540  -2.8868609
H   -1.1491985   2.1272779  -2.5713185
O   -2.3088116  -1.0856660  -2.3737258
H   -3.2461772  -1.1128352  -2.5646675
H   -2.2536117  -1.2026171  -1.4255029
O   -0.1617424  -3.7011173   1.1074621
H   -0.5405164  -4.5390139   1.3726238
H    0.3488863  -3.9057256   0.3243625
O   -1.4198823  -1.4397292   0.1527783
H   -1.4766614  -0.8883556   0.9329159
H   -1.1941891  -2.3072251   0.4879867
O    1.1108152  -4.1122998  -1.1639563
H    0.6476411  -3.7210170  -1.9043743
H    2.0054013  -3.7805380  -1.2381253
O    2.9817943   3.2043516   1.0053210
H    2.1063306   2.8346844   1.1182844
H    3.1098998   3.7575248   1.7756714
O    4.6002263   1.1122604   0.2786627
H    4.1155777   0.3506575   0.5963543
H    4.1289296   1.8636085   0.6381160
O    4.1025551  -1.1314617  -3.1592926
H    4.1838257  -1.7981615  -2.4775611
H    3.1821795  -1.1651532  -3.4193406
O   -0.4530890  -2.9355183  -3.3144234
H   -1.2264286  -2.4252496  -3.0747924
H   -0.7706652  -3.5612030  -3.9652039
O    1.1472764  -1.9575912   2.7554472
H    0.7477980  -2.6950964   2.2946280
H    1.4310648  -2.3233179   3.5930387
O    0.5582641   1.8940217   0.7194501
H    0.7717266   1.1603135   0.1432928
H    0.0452765   1.5027060   1.4262507
O   -0.7735635   0.0453044   2.4555704
H   -0.1099976  -0.5727944   2.7613240
H   -1.2897283   0.2484316   3.2354194
O    0.6816088   1.3689522  -4.8081140
H    0.5938522   1.5890747  -5.7353120
H   -0.1905501   1.5165641  -4.4428730
O    1.3872682  -0.8773504  -3.4575401
H    0.8022065  -1.6050429  -3.6673444
H    1.1403855  -0.1862274  -4.0717462
O    3.0207694  -1.1756068   0.7257118
H    2.6340414  -1.4368547   1.5612011
H    2.2736651  -0.9201839   0.1849295
O    0.9400746  -0.3539191  -0.8045046
H    0.1242694  -0.8284832  -0.6460686
H    1.0864023  -0.4361577  -1.7466703
O    2.3848796   2.6690700  -2.9741579
H    1.7287675   2.9434744  -2.3337905
H    1.8763725   2.2952933  -3.6935762
O    4.3729212   1.2199619  -2.2331837
H    4.4777058   1.1973927  -1.2632887
H    4.3065023   0.3196620  -2.6036351
H    3.6091310   1.7681206  -2.4945879
61
   Energy =    -1157.1016915483  kJ/mol
O   -0.5133181   0.2092923  -2.7752763
H   -0.7635795   0.9808898  -2.2674792
H   -0.4799811   0.5182086  -3.6804340
O    0.3124403  -3.6616585  -1.5014393
H    0.7114865  -4.2862177  -2.1068641
H    0.9254321  -2.9271959  -1.4758093
O    1.3499057  -1.1158901  -1.2469713
H    2.1895863  -0.6810273  -1.0997227
H    0.9098519  -0.5728653  -1.9006746
O   -0.5677217  -3.8297719   1.1812566
H   -0.4058106  -2.8888231   1.1160544
H   -0.3195630  -4.1758897   0.3242438
O    0.1064711   0.0933018   3.5715077
H    0.7914130   0.7531664   3.6777368
H    0.1831622  -0.1875216   2.6598564
O   -1.0723681   2.1216314  -0.8993654
H   -0.2405093   2.2343010  -0.4398355
H   -1.3694152   3.0132634  -1.0799387
O   -0.4319430  -2.3420045   4.9174242
H    0.0402963  -3.0503953   4.4803616
H   -0.0190442  -1.5421357   4.5924999
O    3.4761218   0.5536998  -0.4952374
H    4.2332243   0.8075853  -1.0226738
H    3.8446538   0.3192847   0.3562818
O   -2.0471488  -2.1915026  -2.2401714
H   -1.6158219  -1.3717861  -2.4807400
H   -1.3283957  -2.7934043  -2.0479225
O    2.2124480   1.8665933   2.9944724
H    2.9783835   1.3110135   2.8512062
H    2.5407388   2.5975578   3.5177000
O    2.4294044  -2.1364855   2.1141855
H    2.3181145  -2.9190765   2.6536454
H    1.5407626  -1.8054235   1.9854807
O   -2.3679895   0.2714350   0.7480507
H   -2.1616122   0.9900246   0.1506492
H   -3.0218397  -0.2484923   0.2811388
O   -0.0737888  -1.1408908   1.0597092
H    0.4064864  -1.0022094   0.2436489
H   -0.9089009  -0.6931438   0.9256882
O   -2.6980713   0.5082147   3.4855015
H   -1.7632233   0.6321891   3.6484153
H   -2.7872383   0.5772583   2.5351681
O    4.0533860  -0.0346668   2.1558311
H    4.9261174  -0.1741145   2.5229082
H    3.5996129  -0.8659482   2.2933538
O   -3.2001292  -3.3331781   1.9482895
H   -3.5288821  -2.8233432   1.2081266
H   -2.3653436  -3.6880765   1.6432790
O    0.9933257  -4.2125804   3.3690161
H    0.4531860  -4.3523809   2.5914840
H    1.1544492  -5.0919378   3.7105142
O    1.3294460   2.3126112   0.2808135
H    1.4905719   2.2909677   1.2239048
H    2.0578223   1.8211555  -0.0983836
O   -3.8441106  -1.7508193  -0.3116266
H   -4.7331732  -1.8064308  -0.6613784
H   -3.2820608  -2.0044178  -1.0435003
O   -2.8048319  -1.9648735   4.0619739
H   -2.9689374  -2.4893050   3.2556077
H   -1.9422448  -2.1874609   4.4602000
H   -2.8765946  -1.0082354   3.8834261
61
   Energy =    -1156.3822075712  kJ/mol
O   -0.0813718   1.4361047  -1.5882913
H   -0.7385744   2.0371373  -1.2380117
H    0.1769574   1.8237376  -2.4242685
O    1.3777758  -1.9800669   0.3304148
H    2.2005967  -2.3613133   0.0246889
H    1.6082299  -1.0880514   0.5893559
O    1.4630499   0.7790766   0.5909453
H    1.8689061   1.5249769   1.0322668
H    1.1011538   1.1454107  -0.2157032
O   -0.0754569  -3.5493488   2.1335486
H   -0.0163520  -4.3899418   1.6799395
H    0.4600994  -2.9550881   1.6083010
O   -0.4028002   1.0919901   4.8907322
H   -0.3665790   0.8063206   3.9780810
H    0.5007314   1.3224731   5.1060448
O   -1.9070455   2.8677064  -0.1608063
H   -1.4708075   3.2547252   0.5979850
H   -2.4638638   3.5680086  -0.5004848
O   -1.3975428  -1.3351996   5.8296225
H   -0.7594813  -1.9971236   5.5639434
H   -0.9661629  -0.5001550   5.6494471
O    2.0074600   2.8868580   2.3491454
H    2.2522645   2.4565860   3.1681619
H    2.6219990   3.6159894   2.2681490
O   -0.7937210  -1.3616540  -1.4722037
H   -0.0507706  -1.6607938  -0.9483801
H   -0.6265937  -0.4303591  -1.6157639
O   -2.2677054   2.9370361   4.3329582
H   -1.5962442   2.4260561   4.7845007
H   -2.5242992   3.6079941   4.9652764
O    1.8870391  -1.0538961   3.5686791
H    1.0126317  -0.9089377   3.2077773
H    1.7820903  -1.7990918   4.1598816
O   -2.8453079   0.6050949   1.1553509
H   -3.1348084  -0.0711663   0.5432140
H   -2.6801370   1.3711475   0.6060483
O   -0.4225646   0.0277250   2.3881445
H    0.1238150   0.4148631   1.7044452
H   -1.3139669   0.0865437   2.0449340
O   -4.0930390   0.8921803   3.5671687
H   -3.8219683   0.9097485   2.6495286
H   -3.5960356   1.5994702   3.9777536
O    2.3789755   1.3588608   4.6173685
H    3.1063715   1.4453171   5.2332188
H    2.4187758   0.4483781   4.3253268
O   -2.8107658  -2.8415199   2.2329954
H   -3.0254130  -2.4792224   1.3736245
H   -1.8729664  -3.0268394   2.1878268
O    0.5415271  -3.1774795   4.8239871
H    0.3169968  -3.5277866   3.9621737
H    0.7572739  -3.9488263   5.3477511
O   -0.7414881   3.7711440   2.0446662
H    0.1455585   3.4717620   2.2430850
H   -1.2491567   3.5515287   2.8256226
O   -3.1744067  -1.6777100  -0.2949123
H   -2.3562423  -1.6636461  -0.7911586
H   -3.8222415  -2.0209452  -0.9100146
O   -3.4103059  -1.4390345   4.2857457
H   -3.1993537  -1.9737521   3.4972269
H   -2.6585049  -1.4119575   4.9072339
H   -3.6979728  -0.5401332   4.0379358
61
   Energy =    -1155.8498844584  kJ/mol
O   -4.0964604   2.0308740  -0.2616991
H   -3.3499063   2.6200591  -0.3683253
H   -4.7747807   2.3981362  -0.8281364
O   -5.4821485  -1.0986906   1.5626026
H   -5.1914836  -1.1738400   0.6539125
H   -6.3023040  -1.5908614   1.5936541
O   -3.8193957  -0.7822627  -0.6216759
H   -3.7542387   0.1651057  -0.5029370
H   -3.4712527  -0.9385874  -1.4992922
O   -3.0433565  -1.3394843   2.8756991
H   -3.9551340  -1.3680310   2.5863929
H   -2.7893887  -2.2583441   2.9596537
O    0.8182341  -1.6983029   0.5551271
H    1.5319555  -1.1113311   0.3062954
H    0.1191296  -1.1147226   0.8493007
O   -1.6944932   3.3805165  -0.4126440
H   -1.4801503   4.1905085  -0.8750522
H   -1.2092629   2.7013711  -0.8807938
O    0.7432455  -2.7169753   3.1618890
H    0.9770602  -2.5297483   2.2529731
H   -0.1006434  -3.1647352   3.1051994
O   -1.8403723  -0.9200246  -2.7693218
H   -1.3037493  -1.6764290  -2.5332298
H   -1.9426906  -0.9853355  -3.7185935
O   -4.9511917   1.6533546   2.4150270
H   -4.6821839   1.8930540   1.5284435
H   -5.2755960   0.7567420   2.3331797
O    1.9173031   0.7754045  -0.0397810
H    2.6758443   1.1654308  -0.4737695
H    1.1792563   0.9859552  -0.6114510
O   -2.5867877  -3.3259580   0.1860921
H   -1.8862146  -3.3385833  -0.4657430
H   -2.9588578  -2.4466202   0.1214380
O   -1.0251045   2.5159084   2.2135302
H   -1.6912180   2.7130411   2.8717723
H   -1.2646339   3.0558679   1.4605888
O   -1.2483929  -0.0411598   1.2359325
H   -1.9592152  -0.5230086   1.6583122
H   -1.1876021   0.7772478   1.7282380
O    1.4540756   1.4243973   2.7502315
H    1.7037372   1.1706182   1.8619092
H    0.7165939   2.0224442   2.6305988
O   -0.3859886  -2.9168863  -1.5424865
H    0.1353524  -3.6252261  -1.9197259
H    0.1797790  -2.5328992  -0.8729253
O   -1.8431080   0.0358886   4.9268165
H   -2.1444514   0.9396280   4.8357201
H   -2.4015677  -0.4643534   4.3320627
O   -1.8400276  -3.7966745   2.7210936
H   -2.0802677  -4.6584677   3.0608706
H   -2.0510438  -3.8390534   1.7886091
O   -0.6207873   1.0192664  -1.1552927
H   -0.9051205   0.5478160  -1.9380700
H   -1.0280394   0.5468279  -0.4294836
O   -3.0100394   2.4550233   4.0909811
H   -3.7755625   2.1651885   3.5951773
H   -3.3497317   3.1193700   4.6902339
O    0.5675074  -0.4346243   4.2821084
H    0.9198356   0.2604897   3.6948546
H   -0.3515811  -0.2422188   4.5475174
H    0.6405629  -1.3166000   3.8710518
61
   Energy =    -1155.6465227783  kJ/mol
O   -3.4709902   1.8184291  -3.1674753
H   -4.0782954   1.6282595  -2.4527255
H   -4.0313595   2.1032086  -3.8890972
O   -2.6260279  -2.9347647   3.2283326
H   -3.1151294  -3.3656183   3.9290438
H   -1.7236899  -3.2298352   3.3490418
O    0.0782581   0.6490763   3.1708208
H    0.2755371   0.3660100   4.0634606
H   -0.7995983   0.3086156   2.9996312
O   -2.5223725  -2.6275101   0.4588688
H   -2.7667757  -3.0098169   1.3014600
H   -1.6947909  -3.0521060   0.2337505
O   -4.1261445  -1.8780010  -1.5725508
H   -4.7495606  -2.5253925  -1.9013179
H   -3.6959836  -2.3116721  -0.8358404
O    0.0390523  -3.4532933   2.9627143
H    0.1568873  -3.6694972   2.0379321
H    0.5787055  -4.0914433   3.4289656
O   -4.1139102   1.6929835   1.5643461
H   -4.8246498   1.9200975   2.1636121
H   -3.6475037   0.9821696   2.0037318
O    1.7861893  -2.0198722  -0.9736161
H    1.8205997  -1.3841500  -0.2591061
H    2.6978811  -2.2767137  -1.1103702
O    0.7312322  -0.2196684  -3.0043867
H    1.1496339  -0.8332306  -2.4007869
H   -0.1915190  -0.4734001  -3.0030942
O   -1.3549809   3.3892601  -2.2719189
H   -1.6185043   3.4568117  -1.3543987
H   -2.0753468   2.9221521  -2.6946886
O   -2.3343587  -0.2613296   2.3192671
H   -2.5642899  -1.1086625   2.7000686
H   -2.1034577  -0.4606504   1.4121799
O   -4.8664751   0.8650062  -1.0995326
H   -4.6634999   1.1189615  -0.1994443
H   -4.7120145  -0.0791540  -1.1230832
O    1.2446184  -0.0511720   0.7155365
H    1.1398509  -0.0662724   1.6666659
H    0.3580374   0.0761856   0.3784824
O    0.0352556  -3.8289249   0.1597483
H    0.1031850  -4.6808686  -0.2708661
H    0.6735578  -3.2790577  -0.2941984
O    0.2849512   3.2139784   2.1027117
H    0.2590961   2.4097794   2.6208301
H    0.4679002   3.9041560   2.7399212
O   -1.9050228   2.9535987   0.4111159
H   -2.7255872   2.8204541   0.8852444
H   -1.2778261   3.2139811   1.0854129
O   -1.9945509  -0.4471782  -2.6468375
H   -2.4689973   0.2846500  -3.0407656
H   -2.6648096  -1.1127525  -2.4931644
O   -1.2770890   0.3348681  -0.0988390
H   -1.4974668   1.2656195  -0.0674257
H   -1.5479290   0.0535235  -0.9725335
O    2.0339030   2.4608383  -0.0809126
H    1.9458186   1.5715297   0.2614653
H    1.5471747   3.0053423   0.5375227
O    0.9125023   2.2579991  -2.3589894
H    0.0361083   2.6869868  -2.3495805
H    1.3708266   2.3691805  -1.5047276
H    0.8435334   1.3160725  -2.6043529
61
   Energy =    -1155.4512193181  kJ/mol
O   -2.8875369  -3.1132402   2.6719478
H   -3.4431633  -3.7236462   3.1562360
H   -2.2411915  -3.6697558   2.2379208
O    1.0597957  -2.6839721   3.4736637
H    1.9055169  -2.3378015   3.7578695
H    1.1380404  -3.6310729   3.5864868
O   -0.8894771  -4.2655936   1.2195712
H   -0.6857533  -3.4311889   0.7975324
H   -1.2197290  -4.8182774   0.5115277
O    3.4186214  -1.3364263   3.5463046
H    3.8157004  -1.8408206   2.8365398
H    4.1279097  -1.2088590   4.1759775
O    1.4857166  -2.4573742  -1.6287493
H    1.0915007  -2.3626941  -0.7618694
H    1.4974738  -3.4014314  -1.7851747
O   -3.6580392  -1.4172546   0.6280541
H   -4.5885689  -1.1977388   0.5858818
H   -3.5862778  -2.0163861   1.3708482
O    3.6705947  -1.0246007  -0.7635321
H    3.8965701  -1.5796174  -0.0173801
H    3.0437539  -1.5433743  -1.2673138
O   -1.5050244  -5.3115709  -1.3394206
H   -1.8658804  -4.4567962  -1.5739294
H   -2.1301769  -5.9420812  -1.6964813
O   -1.2787588  -1.4027916   4.3676604
H   -0.4658225  -1.8959810   4.2592625
H   -1.9260693  -1.8928284   3.8610005
O   -0.3826827  -0.9650926  -2.8594317
H   -0.3891464  -0.8751705  -3.8121770
H    0.3642382  -1.5349876  -2.6772778
O    1.9697690  -4.7583377   1.0517502
H    1.9467638  -5.1203608   0.1661649
H    1.0507916  -4.6116601   1.2749483
O   -1.3976065   0.2168553   0.8414661
H   -2.2835188  -0.1438661   0.8116226
H   -1.3385084   0.6373164   1.6991205
O    0.3263225  -1.9007140   0.8160656
H    0.6659857  -1.9880537   1.7064879
H   -0.2517787  -1.1389698   0.8534297
O    0.1600325   1.2439492  -1.1904592
H    0.0393362   0.5953567  -1.8837206
H   -0.5186456   1.0376291  -0.5480580
O    1.2373185  -5.2518596  -1.6783244
H    1.5893082  -5.8493986  -2.3377951
H    0.2940653  -5.4132374  -1.6873702
O    2.0550091   0.9768378   2.5570255
H    2.4934239   0.2288874   2.9622587
H    1.1575459   0.9364794   2.8868473
O    3.9430667  -2.8986986   1.3584078
H    4.7120904  -3.4655699   1.3026338
H    3.1992839  -3.4932401   1.2627059
O   -2.0389256  -2.7115711  -1.3455890
H   -2.7044262  -2.2450288  -0.8403182
H   -1.6655403  -2.0458856  -1.9229083
O   -0.6471747   0.9657874   3.3509072
H   -0.9292733   0.1894972   3.8342758
H   -0.8923371   1.7005897   3.9128789
O    2.3819050   1.0252874   0.0188337
H    1.5352068   1.1100582  -0.4587663
H    2.2435234   1.0028852   0.9845119
H    2.8841286   0.2459729  -0.2855114
61
   Energy =    -1155.1739125319  kJ/mol
O    0.5010128   1.1750468  -1.4609581
H   -0.1746364   1.8168098  -1.2430370
H    0.7789511   1.4103797  -2.3459552
O    2.1318320  -2.6560453   0.7476478
H    2.6916331  -3.3126364   0.3336889
H    2.7130216  -2.1891225   1.3476920
O    1.8060595   0.9844697   0.9787296
H    2.0655543   1.8661385   1.2455140
H    1.5845327   1.0697611   0.0516361
O   -0.1568144  -2.6240752   2.4232850
H    0.4488643  -2.9506384   1.7581827
H   -0.2118847  -1.6833346   2.2564749
O    0.0280384   1.3497516   4.7555575
H   -0.0579465   0.9410059   3.8945204
H    0.9694577   1.4821014   4.8653961
O   -1.4226324   2.8122172  -0.3830342
H   -1.0440629   3.2543937   0.3765817
H   -1.8779049   3.5047486  -0.8615511
O   -1.0735728  -0.9099737   5.9385686
H   -0.4054604  -1.5433722   5.6772578
H   -0.6900265  -0.0577971   5.7323198
O    2.3312667   3.3031860   2.3821690
H    2.6426626   2.8682342   3.1757059
H    2.9691524   3.9987864   2.2237609
O   -0.1389061  -1.5122512  -0.7297439
H    0.6953645  -1.8208507  -0.3767423
H    0.0531116  -0.6388125  -1.0704569
O   -1.8510512   3.1983020   4.2141246
H   -1.1464136   2.7088128   4.6380791
H   -2.0776012   3.8846014   4.8414359
O    2.8132503  -0.7697560   2.9519827
H    2.2898156  -0.2981792   2.3043078
H    2.1694180  -1.2132182   3.5039541
O   -2.6514673   0.7924167   1.0759195
H   -2.8752314   0.0354546   0.5348194
H   -2.4308641   1.4797086   0.4475761
O   -0.3365595   0.1104583   2.3498954
H    0.3103768   0.4949187   1.7586976
H   -1.1813061   0.3396931   1.9629772
O   -3.7648458   1.2005127   3.5729686
H   -3.5595926   1.1552776   2.6393327
H   -3.2120945   1.9071088   3.9061942
O    2.8782363   1.5471025   4.4559567
H    3.5190642   1.6374452   5.1609597
H    3.0983149   0.7154091   4.0367877
O   -2.9052567  -2.7713527   2.6442060
H   -3.1191987  -2.4327218   1.7750632
H   -1.9755397  -2.9924761   2.5933923
O    1.1041608  -2.2721849   4.7444061
H    0.6578437  -2.6877765   4.0068860
H    1.5428427  -2.9927377   5.1963054
O   -0.4429724   3.9153017   1.8338781
H    0.4584193   3.7527296   2.1112128
H   -0.9676675   3.7567869   2.6183649
O   -2.7763463  -1.7228762  -0.0065217
H   -1.8591643  -1.8023072  -0.2679013
H   -3.2659196  -2.1251698  -0.7236891
O   -3.1957956  -1.0800667   4.5385326
H   -3.0990056  -1.7326529   3.8195412
H   -2.3902326  -1.0351844   5.0873854
H   -3.4364285  -0.2011528   4.1895459
61
   Energy =    -1154.7593474958  kJ/mol
O    0.7632830  -3.5586600  -1.4847775
H    1.1245926  -4.3985097  -1.2020071
H    0.6358439  -3.0669905  -0.6736847
O   -2.1692340   3.6496691  -1.3688179
H   -2.1196871   3.5958142  -2.3230171
H   -2.5671779   4.5028799  -1.1969944
O   -1.8492814   2.8440603  -4.0388496
H   -2.2340413   1.9756623  -3.9218200
H   -2.3653786   3.2427581  -4.7392318
O   -2.7905790   0.3796241  -3.3678886
H   -3.6772422   0.2957554  -3.0176806
H   -2.6853177  -0.3808960  -3.9391858
O   -3.3366765  -1.8275058  -0.4960185
H   -2.7788828  -2.1753980  -1.1914956
H   -3.3350666  -0.8810938  -0.6379800
O   -2.9252888   1.0005953  -0.3975266
H   -2.6465696   1.0383631   0.5172086
H   -2.9593903   1.9155685  -0.6759373
O   -1.7994229  -3.3599495  -2.4825584
H   -2.2304703  -4.2114717  -2.4121358
H   -0.9056227  -3.5176406  -2.1790686
O    0.7721973   1.8149707   2.0342655
H    1.0239230   2.4537140   2.7009682
H    0.6420764   2.3345475   1.2411957
O    2.4655573  -0.2228089   1.0903689
H    1.7349266  -0.8348983   1.0044816
H    2.0803118   0.5558678   1.4917411
O    2.5216963  -1.7235662  -2.7870950
H    1.8246847  -1.3377697  -3.3173660
H    2.0963702  -2.4399582  -2.3162113
O   -1.8893262  -1.8440921  -4.7431302
H   -2.1355242  -2.2946187  -5.5507586
H   -1.8765818  -2.5326366  -4.0786038
O   -2.0323097  -2.0256427   1.8685530
H   -2.6454049  -2.0913899   1.1366768
H   -2.3590746  -2.6537140   2.5124492
O    0.3278554   2.6282312  -0.5121586
H   -0.4076135   3.2106828  -0.7010686
H    0.0286200   1.7643778  -0.7951193
O   -1.9521064   0.8236637   2.1142106
H   -1.9420406  -0.1189868   2.2790135
H   -1.0397641   1.0945629   2.2146909
O    0.8452996   2.2070012  -4.5722818
H   -0.0229961   2.5899518  -4.4487397
H    1.1783231   2.6195146  -5.3690122
O    0.3482259  -0.4237577  -3.8893580
H    0.5371059   0.3902349  -4.3558252
H   -0.2864857  -0.8765779  -4.4442871
O    0.2825560  -1.7681879   0.3931330
H   -0.4040252  -1.9730006   1.0275692
H   -0.1063981  -1.1036842  -0.1751985
O   -0.5333450   0.1747952  -1.3229778
H   -1.4713052   0.3612790  -1.2868431
H   -0.3635517  -0.0241305  -2.2435483
O    2.4975792   2.4034020  -2.1759952
H    1.7977729   2.6845970  -1.5868842
H    2.0794612   2.3456485  -3.0348859
O    3.3240669   0.1591285  -1.2613444
H    3.0120323   0.0262732  -0.3463748
H    3.0469083  -0.5755772  -1.8406338
H    3.0297708   1.0197199  -1.6148381
61
   Energy =    -1153.6338918254  kJ/mol
O   -1.9816115  -3.2077522   3.1361008
H   -2.7475854  -3.4833745   3.6392585
H   -2.1840804  -2.3137042   2.8612630
O    1.5072168  -5.4879488   2.1983590
H    1.4698109  -6.3790059   2.5454458
H    0.6375679  -5.3379572   1.8281367
O   -0.9279087  -5.0114867   1.2210942
H   -1.4004898  -4.3686471   1.7495596
H   -1.0095730  -4.6905831   0.3232061
O    3.2935106  -3.3356622   2.2444984
H    4.0216502  -3.5671820   1.6682498
H    2.8403261  -4.1635320   2.4029492
O    2.3789334  -1.4422424  -1.5229781
H    2.0714547  -1.4435856  -0.6167186
H    1.9528620  -0.6827291  -1.9197828
O   -2.1477905  -0.6535040   2.0721765
H   -2.9294576  -0.1033534   2.0254647
H   -1.9383610  -0.8508153   1.1594559
O    4.9607634  -1.1677293  -0.5015938
H    4.1882013  -1.2189029  -1.0640708
H    5.1440103  -2.0760601  -0.2624138
O   -1.1051045  -3.8951154  -1.4246246
H   -1.7264325  -4.3209684  -2.0149228
H   -0.2613774  -3.9694215  -1.8701070
O    0.5880551  -3.4644118   4.3243921
H   -0.2956687  -3.3795973   3.9670546
H    0.9957694  -4.1502044   3.7958954
O    0.5680949   0.6569454  -1.3485192
H   -0.1430224   0.0727643  -1.0860390
H    0.1411990   1.3338902  -1.8732638
O    3.0261162  -5.4031523  -0.3861392
H    2.4421686  -4.9688401  -1.0076127
H    2.4922517  -5.5270308   0.3983951
O    0.4983096   0.1679202   2.7307828
H    0.7386648  -0.0762336   3.6243541
H   -0.4507569   0.0497278   2.6968019
O    1.4397502  -1.7451495   0.9975912
H    2.0287365  -2.3672266   1.4241664
H    1.2588411  -1.0872009   1.6685807
O    2.0942413   1.5671301   0.9369613
H    1.6508007   1.3178057   0.1263756
H    1.4813378   1.3236221   1.6304340
O    1.5016975  -3.8880026  -2.2899739
H    1.7780994  -4.1133451  -3.1780471
H    1.8260991  -2.9976285  -2.1563741
O    4.0343436  -1.0508589   3.5763015
H    3.3038974  -0.8297096   4.1537031
H    3.8616355  -1.9523234   3.3054051
O    5.1413555  -3.8884536   0.2908179
H    4.5481160  -4.5152986  -0.1226836
H    5.9804310  -4.3463977   0.3365436
O   -0.9385679  -1.4001769  -0.2331485
H   -0.1711087  -1.7712042   0.2018187
H   -1.2652260  -2.1078957  -0.7883779
O    1.5798708  -1.0193180   4.9537228
H    1.2863845  -1.9230019   4.8393877
H    1.5193237  -0.8648072   5.8962257
O    4.2781570   0.3269119   1.4495910
H    4.5584444  -0.2425267   0.7083999
H    3.4528246   0.8028220   1.2385897
H    4.1911984  -0.1843068   2.2761981
61
   Energy =    -1152.8189006495  kJ/mol
O    2.0467570   0.0834670  -0.6488617
H    1.9700930   0.6005258  -1.4505001
H    2.9835489  -0.0939625  -0.5664546
O   -5.5895214  -0.9753262  -1.6313294
H   -6.5152446  -1.1922676  -1.7400685
H   -5.1358142  -1.5389799  -2.2576644
O   -4.0947402   1.3584648  -1.8107308
H   -4.8477079   0.7705592  -1.8678091
H   -3.3543572   0.7824035  -1.6214223
O   -2.2023471  -0.5037417  -4.8048860
H   -2.4530043   0.4037043  -4.6329444
H   -2.8053040  -1.0239036  -4.2741074
O    0.3299288  -1.0525931  -4.1649753
H    0.7458438  -1.5346077  -4.8794876
H   -0.5554482  -0.8725192  -4.4804626
O   -3.8504055  -2.2782154  -3.2665453
H   -3.2371973  -2.7529469  -2.7057806
H   -4.1434001  -2.9276811  -3.9054504
O   -0.5897618   3.2318389  -2.9347953
H   -0.3475774   4.0932050  -3.2742749
H   -1.3696259   2.9881514  -3.4330719
O   -2.8504684  -3.6959518   0.9939931
H   -3.2637339  -4.3680426   1.5356174
H   -3.4580195  -2.9571182   1.0232809
O   -0.4358203  -2.4057606   1.3980007
H   -0.2460186  -2.3262241   0.4633882
H   -1.2264965  -2.9434721   1.4373550
O    0.8524147   1.5228076   1.4330407
H    1.3846489   1.0507125   0.7929593
H    0.2907115   2.0906597   0.9058929
O   -2.9051547   2.2126966  -4.0984142
H   -3.5081677   2.0467972  -3.3740496
H   -3.4298917   2.6858669  -4.7438692
O    1.4934664   1.2357919  -2.9821477
H    0.8373087   1.9312760  -3.0222723
H    1.1357596   0.5366039  -3.5289871
O   -3.9516487  -1.2611314   0.6631159
H   -4.6991180  -1.2219790   0.0667871
H   -3.2227554  -0.9011288   0.1581762
O   -2.1141934  -3.6259452  -1.7315964
H   -2.4157714  -3.8391729  -0.8487397
H   -1.2529132  -3.2294848  -1.6017235
O   -3.6859228   2.7910285   0.5387830
H   -4.0649990   2.3922592  -0.2442468
H   -4.2945509   3.4926354   0.7693712
O   -1.0564242   2.5042952  -0.2921708
H   -0.8783097   2.9160362  -1.1375085
H   -1.8602249   2.9235969   0.0143286
O    0.0957249  -1.6940204  -1.5062123
H    0.1977129  -1.6557535  -2.4569938
H    0.8686767  -1.2455655  -1.1637433
O   -1.9835141  -0.0393674  -0.8229412
H   -1.2948302  -0.6094458  -1.1643742
H   -1.5254621   0.7579583  -0.5577786
O   -3.1304559   0.7167544   2.4571084
H   -3.6468378   0.0353803   2.0270731
H   -3.2736181   1.4986151   1.9241453
O   -0.7041225  -0.1142213   2.5427129
H   -0.0847451   0.5303357   2.1514283
H   -1.6237725   0.2098096   2.5048520
H   -0.6189438  -0.9894945   2.1198334
61
   Energy =    -1150.8792526704  kJ/mol
O   -1.0827122  -4.0731823  -1.3845681
H   -1.4815772  -4.8355112  -0.9655064
H   -1.1017229  -3.3924252  -0.7122143
O    2.1202577   2.7488257  -1.2056084
H    1.2781681   2.7047462  -0.7530674
H    2.4123009   3.6517054  -1.0816311
O    1.5997726   1.1902718  -3.4129998
H    1.2896166   0.5534412  -2.7694928
H    1.8582144   1.9507477  -2.8926773
O   -1.5246761   0.6499102  -2.0026318
H   -1.5585843   0.9614741  -2.9068604
H   -2.3893361   0.2704383  -1.8470188
O   -3.6753390  -0.9366259  -1.4056234
H   -4.6189887  -0.8328837  -1.2847353
H   -3.5925794  -1.6054851  -2.0850566
O   -0.2301484   2.2287994  -0.1069759
H   -0.7910502   1.8007049  -0.7534862
H   -0.2425789   1.6410440   0.6481667
O   -1.2225489  -1.4268824  -5.2402098
H   -1.4980144  -1.6137421  -6.1374575
H   -1.1753147  -0.4719952  -5.1976585
O    2.3538464  -0.4435882   2.1487344
H    2.9920572  -0.3981037   2.8604011
H    2.7975255  -0.0409889   1.4024678
O    1.4016785  -2.5982633   0.6617499
H    1.0051531  -1.9979952   0.0306421
H    1.7778400  -2.0278346   1.3317984
O    1.4198966  -4.6090551  -2.6474098
H    0.5850031  -4.5683587  -2.1814187
H    1.3504243  -3.9352926  -3.3234786
O   -0.8321506   1.2726093  -4.6780704
H    0.0709915   1.4175273  -4.3966731
H   -1.0417566   2.0366785  -5.2148337
O   -2.8728982  -2.7281913  -3.2099767
H   -2.2486855  -3.2728989  -2.7309116
H   -2.3507656  -2.3104025  -3.8945797
O    3.0392304   0.2786582  -0.3647367
H    2.2273039  -0.0463698  -0.7533024
H    3.0332460   1.2181014  -0.5471156
O   -0.3466233   0.2098778   1.9496489
H   -0.7931120   0.4748478   2.7535705
H    0.5536859   0.0336633   2.2221246
O    3.3486320  -0.6571744  -4.4109106
H    3.9450170  -0.4515075  -5.1305475
H    2.9333668   0.1781426  -4.1972481
O    1.1010985  -2.2345564  -3.9849358
H    1.8570697  -1.8108499  -4.3909305
H    0.3728103  -2.0429343  -4.5754683
O   -1.4246345  -1.7199943   0.0243312
H   -2.3034696  -1.4122016  -0.1964937
H   -1.2093989  -1.2667834   0.8392697
O    0.8163324  -0.8370981  -1.6095591
H    0.8311023  -1.4448218  -2.3486837
H   -0.1069928  -0.6078196  -1.5058622
O    4.3497662  -1.6777462  -1.9459523
H    4.1319764  -0.9188978  -1.4050567
H    4.1054740  -1.4175296  -2.8339049
O    3.0378997  -3.6497806  -0.9639640
H    2.4853365  -4.0982535  -1.6315954
H    3.5636857  -2.9313955  -1.3635357
H    2.4987375  -3.3225693  -0.2193684
61
   Energy =    -1150.5372876034  kJ/mol
O   -3.9055353  -1.8762138  -0.9828677
H   -3.4037961  -1.2605657  -1.5168025
H   -4.7588797  -1.9268503  -1.4130893
O   -1.9454786  -4.6350696   2.4175711
H   -1.1695036  -5.1945323   2.3908196
H   -2.1353305  -4.4440531   1.4992464
O   -2.0397464  -3.7740227  -0.2729517
H   -1.5379248  -4.1640830  -0.9884091
H   -2.7743919  -3.3384757  -0.7047457
O   -1.2625383  -2.7454267   4.1908063
H   -1.5408728  -3.2950963   3.4585192
H   -1.9500164  -2.8545153   4.8475595
O    2.0355708  -2.5794251   0.7703627
H    1.1066924  -2.3946173   0.9077758
H    2.0652600  -3.5108858   0.5527603
O   -2.0473501  -0.2581178  -2.2069638
H   -1.2891700  -0.8115219  -2.3933992
H   -2.1815375   0.2437339  -3.0106988
O    2.8801595  -1.8339724   3.2700156
H    2.7376337  -2.1805843   2.3894489
H    2.4077105  -2.4362981   3.8443387
O    0.0719016  -4.5950312  -1.8866048
H    0.6691134  -4.9728900  -1.2413048
H    0.1074290  -5.1983713  -2.6286087
O   -3.4746491  -1.4216688   1.8406230
H   -2.5765474  -1.7522070   1.8376098
H   -3.7782764  -1.5437669   0.9413156
O    2.4181640  -0.7101101  -1.1201345
H    2.5222274  -1.4479690  -0.5196461
H    3.2611359  -0.6448820  -1.5684591
O    0.6771902  -5.8502789   2.6751489
H    0.7121851  -6.7040348   3.1061100
H    0.9658822  -5.2311703   3.3453823
O   -1.0318701   0.6390210   0.2288150
H   -1.6996043   1.0037768   0.8092764
H   -1.4567674   0.5944322  -0.6275292
O   -0.5814845  -1.9430411   1.1344135
H   -1.0316671  -2.5168899   0.5148294
H   -0.6800536  -1.0660097   0.7643443
O    1.5991826   1.2478859   0.7627765
H    0.6820946   1.2260819   0.4901495
H    2.0491042   0.6806975   0.1369019
O    1.8032629  -5.3236360   0.2185457
H    2.5938405  -5.8457614   0.0835519
H    1.4484845  -5.6361682   1.0505957
O   -0.7229437   0.0126154   3.9983738
H   -1.3935489   0.4813105   3.5019214
H   -0.9580518  -0.9105395   3.9069387
O    1.2127107  -3.8139049   4.5047376
H    1.4270924  -4.0310488   5.4117879
H    0.3441027  -3.4150284   4.5523722
O    0.1580190  -1.7416959  -2.5431455
H    0.9399036  -1.3577286  -2.1468163
H    0.2098467  -2.6717564  -2.3237087
O   -2.7401386   1.0901272   2.3479305
H   -3.2701967   0.3008335   2.2388202
H   -3.3566184   1.7517652   2.6610424
O    1.6428261   0.3880966   3.1563872
H    1.6472641   0.7259186   2.2409408
H    0.7321036   0.2686004   3.4857667
H    2.1583938  -0.4368926   3.2323373
61
   Energy =    -1150.2704542273  kJ/mol
O    0.7342489  -3.0782095  -3.0927001
H    0.7212236  -4.0037221  -3.3358215
H   -0.1841089  -2.8577780  -2.9381677
O    0.8313573   4.9104579  -0.6339657
H    0.4322808   4.5060446   0.1361247
H    0.8820435   5.8411844  -0.4171009
O   -0.6476431   3.6996799  -2.7002954
H   -0.2210283   4.2686560  -2.0598914
H   -0.8864159   2.9168593  -2.2042807
O   -1.6883581   1.6266753  -0.9993123
H   -1.3466307   0.8357915  -0.5826873
H   -1.8517392   2.2287227  -0.2735735
O   -1.1748772  -0.8144266   0.0724285
H   -1.3295176  -1.4739858  -0.6035295
H   -0.4114504  -1.1362253   0.5514656
O   -0.3540983   3.2629802   1.2093753
H   -0.5964629   3.4888837   2.1071939
H    0.3144491   2.5848898   1.3047119
O   -1.8528966  -2.2626207  -2.3146929
H   -2.2724901  -1.4773193  -2.6655408
H   -2.5622849  -2.9005958  -2.2398108
O    4.1689366   1.7989576   0.0015886
H    4.9414851   2.1159993   0.4690334
H    3.9176789   2.5261240  -0.5675774
O    4.6062209  -0.2673775  -1.9518449
H    4.5661224   0.4456249  -1.3147649
H    3.9784730  -0.9134310  -1.6287369
O    1.7306913  -1.0891795  -4.8969397
H    1.5754187  -1.8814557  -4.3830913
H    0.9480573  -0.5561270  -4.7584107
O   -2.8193851   0.2653805  -3.0562081
H   -2.7130786   0.8448430  -2.3020375
H   -3.6913445   0.4688145  -3.3940730
O    1.3079594  -1.4089424   1.3237237
H    1.4966558  -0.4813688   1.4646215
H    1.4731388  -1.8190213   2.1724889
O    2.7916863   3.2181826  -1.7908953
H    2.2404447   3.9141466  -1.4336586
H    2.2090968   2.4620577  -1.8595674
O    1.5215626   1.2730649   0.8817751
H    2.4416240   1.5318141   0.8329163
H    1.2616558   1.1377886  -0.0292683
O    0.4810232   3.0908637  -5.0379783
H    0.1716591   3.6145914  -5.7767979
H    0.0960775   3.5102522  -4.2687051
O   -0.2530207   0.6285790  -4.0932071
H   -1.1986592   0.5358346  -3.9791123
H   -0.1496539   1.4406270  -4.5889334
O    2.3031742  -1.6517895  -1.2742299
H    1.8413668  -2.3264082  -1.7716983
H    2.0370655  -1.7984416  -0.3667440
O    1.3384609   0.8835139  -1.8281818
H    1.6883910  -0.0066535  -1.7965279
H    0.6564847   0.8495333  -2.4987078
O    3.2399526   2.7951665  -4.5162935
H    3.2321154   3.1610698  -3.6320398
H    2.3469550   2.9217524  -4.8362663
O    3.7823272   0.3202525  -4.2980935
H    3.0105964  -0.2297603  -4.5306943
H    3.5811926   1.2705970  -4.3906997
H    4.1085725   0.1125856  -3.4022006
61
   Energy =    -1149.5715133772  kJ/mol
O   -0.9220516   0.2498442  -1.7480873
H   -0.0130104   0.3572121  -2.0273140
H   -1.4268200   0.7785820  -2.3657413
O   -1.1612401  -2.3887070   1.4429847
H   -1.1127949  -3.3088478   1.7015289
H   -1.5581790  -2.4046953   0.5723326
O   -1.7675430  -2.4255580  -1.1863974
H   -1.4981343  -1.5840215  -1.5539386
H   -1.1469912  -3.0563099  -1.5509778
O   -1.0040771  -1.6031631   4.0512557
H   -1.3278199  -1.7749980   3.1672225
H   -1.7691665  -1.2834544   4.5290379
O    2.9065897  -4.1559454   1.4216342
H    2.3401149  -3.3894024   1.3357886
H    2.3982849  -4.8734379   1.0439016
O    1.8230764   0.3182272  -2.1923087
H    2.2612351   0.7110298  -2.9470102
H    2.0912255  -0.6002602  -2.2104246
O    3.0681198  -3.7086988   4.1552508
H    2.1706649  -3.8311220   4.4641822
H    3.0688557  -4.0723180   3.2700210
O    0.3739868  -4.2625882  -2.0183902
H    1.1204451  -3.6694520  -2.1010977
H    0.2760702  -4.6478771  -2.8889165
O   -1.2900067   0.6286376   1.0351668
H   -1.4282537  -0.2737835   1.3221776
H   -1.2001984   0.5669382   0.0843888
O    4.6286380  -2.8796820  -0.2112424
H    5.4889482  -3.2257602  -0.4477747
H    4.2391691  -3.5597528   0.3380015
O   -0.8263986  -4.9234297   2.2377965
H   -0.3575063  -4.8982210   3.0716764
H   -0.2276314  -5.3695797   1.6392321
O    2.4193765   0.6278667   0.5694420
H    1.9528049   1.3276904   1.0259604
H    2.2663460   0.8032654  -0.3588188
O    1.4355500  -1.9170954   0.8851667
H    1.6471836  -0.9881785   0.9755875
H    0.5023328  -1.9716186   1.0900674
O    4.5995333  -0.6906664   1.6528014
H    4.0015021  -0.1007578   1.1943063
H    4.7102843  -1.4310239   1.0565999
O    0.9994762  -5.8213573   0.2162272
H    1.0754662  -6.7503905  -0.0005081
H    0.7457567  -5.4030669  -0.6062755
O    1.3077765   0.0621613   4.1883194
H    1.1542634   0.7877452   3.5834946
H    0.5192325  -0.4760810   4.1224030
O    0.3101323  -4.0243811   4.7138183
H    0.0502094  -4.4072768   5.5514830
H   -0.1807552  -3.2044965   4.6621473
O    2.2532874  -2.3171793  -1.6441843
H    3.1676274  -2.5608021  -1.5010702
H    1.8991999  -2.1869293  -0.7646911
O    0.7048082   1.9737743   2.2295150
H    0.5095267   2.8772109   2.4775449
H   -0.1095576   1.6488801   1.8459743
O    3.4985428  -1.2262473   3.8930082
H    2.6650870  -0.7286800   3.9928275
H    3.3561526  -2.1841074   4.0130687
H    3.9246457  -1.0358432   3.0360553
61
   Energy =    -1149.1619062056  kJ/mol
O    0.3314211   3.1663770  -5.0155584
H   -0.3831010   3.5431133  -4.5023536
H    0.1611222   3.4550058  -5.9119639
O    0.1769645   1.1950768   3.0021253
H    0.3354768   2.1388467   2.9972790
H    0.5026545   0.9014419   3.8527462
O    0.7138571   3.9317705   2.6921915
H   -0.0205253   4.3097004   2.2087634
H    0.7659424   4.4513013   3.4942053
O   -2.1344328   2.6798977   0.0295459
H   -1.3726030   2.3490695  -0.4458690
H   -2.3887060   1.9597289   0.6062202
O   -2.6323406   1.0099905  -2.9576269
H   -3.4765613   0.7564426  -3.3302610
H   -2.5498784   0.4781022  -2.1663329
O   -2.2469820   0.4537619   1.7771963
H   -2.9323412   0.1113452   2.3506811
H   -1.5101872   0.6293122   2.3621465
O   -0.7862633   5.7676692  -1.3639005
H   -1.0040812   6.6657940  -1.6124533
H   -1.0779340   5.6926560  -0.4555214
O    0.7145779  -1.8473798  -0.8741365
H    1.0434789  -1.3157478  -0.1495382
H    0.8344148  -2.7509452  -0.5824860
O    2.1234835  -0.8159734  -3.1031400
H    1.8210007  -1.2959226  -2.3324233
H    1.3309724  -0.4209978  -3.4661438
O    2.8090489   3.2781466  -3.6691371
H    2.0753412   3.1994094  -4.2785013
H    2.4705152   3.8169276  -2.9543216
O   -1.3762801   4.8604792   1.2059571
H   -2.1036632   5.2544009   1.6871960
H   -1.7381322   4.0519786   0.8436850
O   -1.6882917   3.7680713  -3.3268351
H   -1.5688060   4.3321268  -2.5630185
H   -2.0951958   2.9751268  -2.9782388
O    1.4325383   0.2944177   0.6140778
H    1.0733392   0.4920388   1.4788166
H    0.9566998   0.8731040   0.0186358
O   -1.9431131  -0.6380121  -0.8767486
H   -1.9871478  -0.4278343   0.0558486
H   -1.1303631  -1.1340604  -0.9727952
O    2.9578989   4.1001719   0.9507750
H    2.2835725   4.0564655   1.6284364
H    3.6201233   4.6909219   1.3089990
O    1.5543045   4.3018249  -1.4383005
H    2.0612791   4.4691905  -0.6440608
H    0.8853217   4.9861303  -1.4445860
O   -0.0056485   0.7938479  -3.6787738
H   -0.9533108   0.6604820  -3.6778940
H    0.1398638   1.4772955  -4.3326674
O    0.2162475   1.9226969  -1.1603799
H    0.1378627   1.5226514  -2.0262151
H    0.7057051   2.7308008  -1.3128616
O    3.8283275   1.4802785  -0.0455848
H    3.6833628   2.3801431   0.2461003
H    3.0914850   0.9888842   0.3169700
O    3.6553016   1.1341481  -2.5834819
H    3.3364380   1.9442996  -3.0241249
H    3.7494670   1.2674664  -1.6214295
H    3.0781497   0.3725349  -2.7810334
61
   Energy =    -1149.0625574346  kJ/mol
O    0.9542019  -3.7839351  -1.4518605
H    1.4318955  -4.5777863  -1.2121517
H    0.7973291  -3.3378506  -0.6198444
O   -1.8643656   4.0707422  -1.4981862
H   -1.9318709   3.8637816  -2.4300991
H   -2.2774391   4.9297550  -1.4126383
O   -1.9572373   2.9267621  -4.0312661
H   -2.3954620   2.1049399  -3.8112236
H   -2.5033983   3.3143614  -4.7148787
O   -3.1942969   0.7112183  -3.2281313
H   -3.2088519   0.7244612  -2.2713325
H   -2.9051728  -0.1733011  -3.4514786
O   -2.8296764  -2.1372202  -0.7776985
H   -2.6744757  -2.9478080  -1.2621688
H   -2.1563229  -1.5355744  -1.0946661
O   -2.4740099   1.5256215  -0.5674284
H   -2.3849682   2.4735965  -0.6636898
H   -2.5767137   1.3886568   0.3741361
O   -1.5832283  -3.9456039  -2.6059590
H   -0.6881531  -3.9801447  -2.2690636
H   -1.7790574  -4.8473335  -2.8597027
O    0.4244399   1.7854203   1.8523927
H    0.6482643   2.2514207   2.6577482
H   -0.4270380   1.3880425   2.0338522
O    2.3817546  -0.1432842   1.0874065
H    1.8151469  -0.9144566   1.0774047
H    1.8083084   0.5722496   1.3613079
O    2.4850854  -1.7676918  -2.7965596
H    2.1020282  -2.5105923  -2.3304938
H    1.7669031  -1.4196121  -3.3246752
O   -2.1001999  -1.7767845  -4.3207002
H   -2.5567617  -2.0700092  -5.1090033
H   -1.9711878  -2.5741916  -3.8075247
O   -2.0987818  -2.0317914   1.7609487
H   -2.5285344  -2.2028477   0.9231518
H   -2.5241962  -2.6296486   2.3753107
O    0.7329816   3.5080100  -0.4207185
H   -0.1146579   3.7879501  -0.7656707
H    0.5157532   2.9486275   0.3247707
O   -2.1540167   0.6939745   2.1293758
H   -2.1951298  -0.2614276   2.0923901
H   -2.7229690   0.9304488   2.8616493
O    0.6371676   2.1500099  -4.5690636
H   -0.2303393   2.5455509  -4.4864168
H    1.0017779   2.5355626  -5.3654678
O    0.2810625  -0.4714890  -3.8268254
H    0.4177344   0.3657526  -4.2697684
H   -0.4560468  -0.8699962  -4.2891166
O    0.4332828  -2.0418328   0.5269005
H    0.0394617  -1.4056095  -0.0697369
H   -0.2583220  -2.2386289   1.1584108
O   -0.7394650  -0.4124315  -1.2902349
H   -0.3452033  -0.3074490  -2.1559067
H   -1.1285340   0.4406801  -1.0987221
O    2.3587233   2.3617362  -2.2594350
H    1.8091454   2.8018346  -1.6112616
H    1.8078369   2.3011256  -3.0396284
O    3.2048033   0.1835391  -1.3053332
H    2.8794738   1.0241732  -1.6790720
H    2.9013585   0.0634327  -0.3857239
H    2.9507903  -0.5748345  -1.8643793
61
   Energy =    -1147.8659524411  kJ/mol
O   -5.0221791   0.0363863   0.5841628
H   -4.7513532   0.6913580  -0.0588898
H   -5.9340449  -0.1531788   0.3641243
O   -2.7423445  -1.3827981   4.6006128
H   -2.1666720  -1.8961940   4.0341527
H   -3.2641930  -2.0354095   5.0671144
O   -2.7246184  -1.4889132   0.6347192
H   -2.4825352  -1.8058724  -0.2352141
H   -3.6276005  -1.1872225   0.5374703
O   -0.9607006   0.4081964   5.7293590
H   -1.0250445   0.5028975   6.6794868
H   -1.6814419  -0.1770288   5.4972069
O    1.3046990   0.1059395   0.4186478
H    1.3813009  -0.8416774   0.3090773
H    0.4243329   0.2364060   0.7704793
O   -3.7843176   1.8211655  -1.1017045
H   -3.0414301   1.3781302  -1.5112032
H   -4.2120270   2.2864786  -1.8203140
O    2.4621195   1.1832206   2.6939502
H    2.2494753   0.7966323   1.8447251
H    2.0921380   0.5752498   3.3337442
O   -1.1664850  -2.1298217  -1.5437933
H   -0.4478378  -2.4569707  -1.0030798
H   -1.2238669  -2.7520316  -2.2686473
O   -4.4338847   0.6518118   3.3403246
H   -3.8606198  -0.0549358   3.6365113
H   -4.6459707   0.4252853   2.4350310
O    0.8423994   1.9964465  -1.4413896
H    1.4714034   2.2007371  -2.1331054
H    1.2470741   1.2797301  -0.9531199
O   -0.9061210  -2.1529082   2.6488931
H   -1.5323109  -1.7847686   2.0258275
H   -0.3665044  -1.4086435   2.9148541
O   -2.2899600   3.0071402   0.9305902
H   -2.9175904   2.8051836   0.2369441
H   -2.8318375   3.2452266   1.6826107
O   -1.1181575   0.5484913   1.4825399
H   -1.7700192   0.0170273   1.0259508
H   -1.4225219   1.4490163   1.3717777
O    0.2545464   3.9600787   0.5343688
H    0.5680499   3.3786620  -0.1581060
H   -0.6905902   3.8124236   0.5620461
O    0.7107452  -2.7191960   0.4501157
H    0.2252731  -2.7736429   1.2730396
H    1.2999467  -3.4730819   0.4687976
O   -0.8658634   2.9731497   4.4598522
H   -0.9042528   2.1013264   4.8526649
H   -1.7415291   3.1129338   4.0999617
O    1.0303701  -0.7153280   4.1930188
H    1.5429107  -1.3795648   4.6533914
H    0.4761221  -0.3279511   4.8702186
O   -1.6037255   0.6787990  -2.1414725
H   -1.3703609  -0.2325883  -1.9660721
H   -0.7978170   1.1684769  -1.9784439
O   -3.4480612   3.1452995   3.4072924
H   -4.0791986   3.7242150   3.8343446
H   -3.8449536   2.2761534   3.4612628
O    1.0893815   3.3076646   2.8385140
H    1.6475102   2.5084774   2.7940432
H    0.7864045   3.5783075   1.9513032
H    0.3369387   3.1811965   3.4468077
61
   Energy =    -1147.4930714502  kJ/mol
O   -1.7004732  -1.0887599   1.7975305
H   -2.4565105  -1.4324803   1.3220148
H   -2.0788600  -0.5632602   2.5021757
O    1.6278583  -0.4344805  -0.8931625
H    1.5531833  -1.3884597  -0.9072541
H    1.6898281  -0.1850172  -1.8149971
O    0.9167130   2.7990391  -1.9782461
H    1.0642078   2.1089401  -2.6246670
H   -0.0233783   2.7659630  -1.8022190
O   -3.4594651  -1.7495836  -0.1420597
H   -2.8327054  -2.1057762  -0.7714644
H   -4.1964782  -2.3595773  -0.1659466
O    0.1600308   1.3438026   2.9182078
H    0.8901643   0.7590046   3.1201175
H    0.5648569   2.2039878   2.8084418
O   -3.4062886   2.4835179   1.6460397
H   -3.1747987   2.0129132   2.4465363
H   -4.0964046   3.0895197   1.9150250
O   -1.8840546   1.7641609  -2.5931120
H   -2.3379208   2.4291871  -3.1104097
H   -2.5044963   1.5329147  -1.9021500
O   -2.3239974   0.8999636   3.6290630
H   -1.3997945   1.1482426   3.6366664
H   -2.5603536   0.8266261   4.5535134
O    0.9755428  -3.0290430  -0.5672057
H    0.9158783  -3.0207557   0.3878978
H    1.4588417  -3.8296379  -0.7704820
O   -3.7481481   1.0194211  -0.7904796
H   -3.7551227   1.4292752   0.0742875
H   -3.7461311   0.0794953  -0.6105165
O   -1.0378049  -0.4970611  -3.7584021
H   -1.5178744  -0.7190118  -4.5559749
H   -1.4672645   0.2934242  -3.4319842
O    3.4978823   0.5886510   0.9131297
H    3.3669916   1.5218681   0.7463223
H    3.0264206   0.1499410   0.2052394
O    2.6974035   3.2131274   0.0103886
H    3.3704350   3.7836362  -0.3602859
H    2.0899089   3.0576068  -0.7125325
O   -1.5539380  -2.5651100  -1.8153181
H   -0.7237200  -2.8052224  -1.4043007
H   -1.3188788  -1.8960188  -2.4579031
O    1.4896328   0.4284090  -3.4961389
H    0.6830113   0.0439915  -3.8388284
H    2.1219362   0.3337731  -4.2082398
O    0.6905185  -2.6147865   2.0287164
H    1.2954647  -1.9623092   2.3810866
H   -0.1758387  -2.2240095   2.1408315
O    2.2520792  -0.4543174   3.0251179
H    2.8540205  -0.6390213   3.7458137
H    2.8055527  -0.0793785   2.3403266
O    0.9986408   3.8638872   2.0048534
H    1.7274305   3.8103017   1.3869169
H    1.0821124   4.7316581   2.3996410
O   -0.9830688   2.9104395   0.3045892
H   -0.3857608   3.3450998   0.9129845
H   -1.8375058   2.9564585   0.7331576
O   -0.6348297   0.3978956   0.0015428
H   -0.9590835  -0.1335482   0.7529498
H   -0.6661616   1.3522417   0.2026085
H    0.2615000   0.1215222  -0.2675233
61
   Energy =    -1144.1777948302  kJ/mol
O    1.6217521  -0.0411476  -1.6385955
H    2.3143933   0.5390605  -1.3232258
H    1.7118929  -0.0267093  -2.5912326
O    0.3912426  -6.1633349  -0.9566043
H   -0.3124466  -5.6975201  -0.5052847
H   -0.0024392  -6.9944505  -1.2213924
O    3.1232177  -5.6838481   0.0086029
H    3.6113533  -5.3162708  -0.7279172
H    2.2848502  -5.9502756  -0.3682360
O    1.7471282  -0.6446389  -4.2664544
H    1.6824506  -0.1082148  -5.0563388
H    0.9740175  -1.2079643  -4.2950130
O    3.0659165   0.0622844   1.9474327
H    3.5265330  -0.7272328   2.2308870
H    2.1383696  -0.1585198   2.0296131
O    5.4918282  -0.4670682  -1.5605144
H    6.3892673  -0.1496915  -1.6591366
H    5.0260711   0.2565509  -1.1418296
O    3.9700036  -4.8330350  -2.7459713
H    4.4981806  -5.3870943  -3.3203393
H    4.2444071  -3.9403574  -2.9549704
O    3.6984856   1.1910245  -0.3444305
H    3.7757451   2.1339614  -0.2003744
H    3.5165065   0.8299074   0.5229387
O   -1.7916639  -2.3217962  -1.5513416
H   -2.7095181  -2.1598058  -1.7684914
H   -1.5108483  -1.5311435  -1.0910568
O    3.9820274  -2.1495435  -3.2651890
H    4.5219651  -1.4483722  -2.9009400
H    3.3206683  -1.6963021  -3.7877093
O    1.3614405  -4.1928449  -2.5615649
H    2.2043209  -4.5373196  -2.8560834
H    0.9320807  -4.9371167  -2.1401851
O    0.2041332  -3.2981052   2.3580716
H    1.0468959  -3.7515383   2.3572348
H   -0.2757961  -3.6823570   1.6246757
O    2.7622099  -4.5292897   2.4050177
H    2.9488724  -4.9213158   1.5521848
H    2.8020471  -5.2617316   3.0196665
O   -0.2328533  -2.3950988  -3.9871732
H   -0.8353817  -2.2386139  -3.2603147
H    0.2631122  -3.1704374  -3.7250290
O   -1.3531192  -4.3801999   0.1961988
H   -1.5595296  -3.6802775  -0.4229576
H   -2.1979612  -4.6223785   0.5749372
O   -0.8913801  -0.1533736  -0.3673919
H   -0.1132686   0.1070251  -0.8599224
H   -0.5747782  -0.2938219   0.5247341
O    0.3587084  -0.6474485   2.0989403
H    0.3100157  -1.5949578   2.2242658
H   -0.0631175  -0.2806853   2.8757278
O    4.4381957  -2.3856865   2.5195263
H    3.9029833  -3.1613090   2.6862858
H    5.1456000  -2.4396898   3.1617990
O    4.5231740  -2.7178451  -0.2200182
H    4.6699782  -2.5807955   0.7156726
H    5.0011085  -2.0057554  -0.6447041
O    2.0765162  -2.4250625  -0.8213707
H    1.7928137  -3.0931447  -1.4735706
H    3.0148072  -2.5413559  -0.5799759
H    1.9025442  -1.5201069  -1.1422674
61
   Energy =    -1142.1421002942  kJ/mol
O    0.4348340   0.5180013  -1.6392902
H    0.3116325   0.1280309  -2.5045045
H    0.9480528   1.3088928  -1.8034498
O    0.6420683  -2.5046314   1.4815162
H    0.9894077  -3.3962884   1.4690872
H   -0.2591357  -2.5938562   1.1721274
O    3.7906628  -3.2294682   1.2904508
H    3.2947709  -4.0471331   1.2534828
H    4.0540965  -3.0674630   0.3847973
O    0.3530753  -1.1966270  -3.7211091
H   -0.0796869  -1.1595360  -4.5738649
H   -0.0644447  -1.9313027  -3.2719098
O    2.2686735   1.5220891   0.8390669
H    3.0579978   1.4080493   1.3680407
H    1.5605535   1.5990130   1.4782071
O    4.2622560   0.8900313  -2.5573169
H    3.6763646   1.6104606  -2.3258777
H    4.9647467   1.3036442  -3.0585977
O    3.6840769  -3.6317127  -1.7200671
H    4.4748141  -4.0300831  -2.0832296
H    3.5281592  -2.8638644  -2.2695667
O    2.2946291   2.5672246  -1.5702880
H    2.3453873   2.4501242  -0.6218354
H    2.1825747   3.5100758  -1.6899823
O   -1.7519522  -2.3186141   0.2646456
H   -2.6191923  -2.6489644   0.4983430
H   -1.8415853  -1.3663229   0.2956087
O    3.1749457  -1.6123600  -3.4486356
H    3.4926142  -0.7267442  -3.2736423
H    2.2443046  -1.4997686  -3.6412015
O    1.3978659  -5.0172234  -1.5309896
H    2.2353793  -4.5923926  -1.7152215
H    1.3686241  -5.7609460  -2.1325482
O    0.9759481  -1.0528240   3.7297632
H    0.6253906  -1.4233376   4.5395041
H    0.7486096  -1.6923821   3.0551270
O    3.8499807  -1.3497147   3.3869745
H    3.8667539  -2.0571737   2.7427139
H    2.9242505  -1.2474923   3.6070325
O   -0.6761656  -3.1730779  -2.2575048
H   -0.0056912  -3.7950195  -1.9755404
H   -1.1037647  -2.8973715  -1.4469517
O    1.5915116  -5.0720364   1.1747634
H    1.4591139  -5.2944328   0.2534263
H    1.3808969  -5.8764795   1.6484342
O   -1.5851051   0.3208815   0.3326036
H   -1.1324108   0.6526015   1.1077687
H   -1.0186314   0.5652354  -0.3990042
O    0.0269474   1.2478881   2.5287716
H    0.2842688   0.5221120   3.0970022
H   -0.3387431   1.9012520   3.1247894
O    4.6399339   0.7297456   2.0016907
H    5.4168005   1.1716401   2.3438295
H    4.4547653   0.0413198   2.6401528
O    4.3280041  -0.7629998  -0.2918690
H    4.5708307  -0.2440600   0.4746739
H    4.5092987  -0.1901009  -1.0366981
O    1.8515761  -1.2843348  -0.4799258
H    1.3297638  -0.5368638  -0.8280419
H    2.7765708  -1.0230546  -0.3116908
H    1.4391346  -1.6628412   0.3193305
61
   Energy =    -1141.7908231534  kJ/mol
O    0.2599156   3.5968786  -0.1419307
H   -0.3345427   3.5928354   0.6080388
H    1.1319924   3.6788035   0.2435841
O    0.7707637   1.1033443  -3.6694587
H    1.2381433   1.8936608  -3.9392871
H    1.4062920   0.3973183  -3.7855722
O    0.4311347  -1.9522599  -2.1567926
H    0.6205788  -1.5439225  -1.3122674
H    1.1964312  -1.7541244  -2.6961577
O    2.8924328   3.5360224   0.6327289
H    3.2902365   3.2800518  -0.1991861
H    3.4379341   4.2563831   0.9479434
O   -3.3152726   2.1086961  -0.3077421
H   -3.3497291   1.1620048  -0.4435343
H   -3.1107786   2.4676272  -1.1709929
O   -0.4252006   0.8310827   2.6130148
H   -0.9783917   1.5950219   2.4510645
H   -0.6614398   0.5465592   3.4956748
O    2.2852389   0.0366203  -0.8694839
H    3.1223697  -0.4063553  -1.0067280
H    2.2570791   0.2103171   0.0712008
O   -1.7591038   3.0099537   1.6238084
H   -2.2587189   3.6420472   2.1402325
H   -2.3783145   2.6950147   0.9655965
O    1.8862031   3.5618046  -3.8132747
H    1.1352581   4.0625776  -3.4952193
H    2.2259030   4.0771703  -4.5446115
O    2.2503379   0.9372788   1.6774127
H    2.5385038   1.8441061   1.5750610
H    1.4167431   1.0015192   2.1430780
O    4.7210014  -0.0190108  -2.4524342
H    4.6463058   0.9295767  -2.3501913
H    5.6614510  -0.1787500  -2.5291752
O   -1.9679621   0.9710933  -4.3274788
H   -2.1669669   0.1206316  -3.9363734
H   -1.0122317   0.9986512  -4.3683591
O   -2.0953156  -1.5389543  -2.9703465
H   -1.1867930  -1.7287784  -2.7370983
H   -2.3806760  -2.3055166  -3.4671392
O    3.4235250   2.3777356  -1.7796782
H    2.9904836   2.8741069  -2.4738986
H    2.8172343   1.6645327  -1.5806695
O    2.5661339  -0.9710344  -3.8856902
H    2.7843770  -1.3868107  -4.7195674
H    3.4124608  -0.7340138  -3.5070039
O   -0.2530926   4.6662902  -2.7178091
H   -0.1314602   4.5914602  -1.7715231
H   -1.0764329   4.2101442  -2.8907048
O   -2.6256359   3.1160160  -2.8608609
H   -2.4492414   2.3435608  -3.3975630
H   -3.3599981   3.5482367  -3.2964624
O   -3.1846510  -0.7685148  -0.5941818
H   -2.9913870  -1.1233266  -1.4617121
H   -3.9079677  -1.3054057  -0.2710526
O   -0.5677486  -0.5601491   0.1970153
H   -1.5000401  -0.7635429   0.1241131
H   -0.4593541  -0.2502503   1.0959395
O   -0.3273364   1.4277833  -1.3705654
H    0.2028913   1.2593345  -2.1722319
H   -0.3326761   0.6514271  -0.7794410
H   -0.0192722   2.2270866  -0.9032365
61
   Energy =    -1139.3476567633  kJ/mol
O    0.8977146   3.0442621  -2.1494877
H    0.9558854   3.3879578  -3.0407457
H    1.6187194   3.4657870  -1.6822403
O   -0.7990247  -1.0148997  -2.0029051
H   -0.8620755  -1.2759374  -1.0843546
H   -1.5955516  -0.5094599  -2.1639231
O    2.8901634  -2.5863019  -2.6599389
H    3.5850592  -3.2221152  -2.8293867
H    3.1814493  -1.7890162  -3.1019109
O    1.0657026   3.4193698  -4.8469439
H    0.7888099   4.1289436  -5.4263286
H    0.4302712   2.7208650  -5.0024089
O    2.7558523   1.4252156   0.5629568
H    2.9589780   0.9401073  -0.2365812
H    1.8264628   1.2563532   0.7164880
O    4.9951486   2.8050956  -2.3908095
H    5.8440431   3.2442659  -2.4393772
H    4.4914671   3.3250588  -1.7648746
O    2.6867639  -0.2790967  -4.1587103
H    3.1581947   0.5069782  -4.4338295
H    2.1059413  -0.4796501  -4.8923823
O    3.0951823   3.8084052  -0.6183903
H    3.1315046   4.5907283  -0.0683880
H    3.0109237   3.0835371   0.0007365
O   -2.5981828   0.8736106  -2.7261232
H   -2.3991832   1.5314180  -2.0601354
H   -3.5511893   0.8978171  -2.8100522
O    3.6549148   2.1258630  -4.8157565
H    2.8777594   2.6742964  -4.9211202
H    4.1167942   2.5052673  -4.0683804
O    0.6014881  -1.0578223  -5.7711365
H    0.5561948  -1.3630885  -6.6770131
H    0.4105707  -1.8349238  -5.2462412
O   -0.1905898  -1.6469082   0.5849436
H   -0.5881922  -2.3305430   1.1238379
H    0.7091524  -1.9426129   0.4475609
O    2.3035478  -2.3482185   0.1010745
H    3.0150959  -1.8778451   0.5350093
H    2.5608017  -2.3755454  -0.8202967
O   -0.4246529   1.2255674  -4.5614805
H   -1.3004909   1.1295523  -4.1879298
H   -0.2924502   0.4266908  -5.0715491
O    0.2821944  -2.8845408  -3.8756856
H   -0.2448880  -2.4290905  -3.2194841
H    1.1471317  -2.9660121  -3.4743164
O   -1.5600639   2.4907574  -0.8689679
H   -1.1665734   1.9800154  -0.1617486
H   -0.8187932   2.9186807  -1.2970458
O    0.0030835   1.0163019   1.0784597
H   -0.2214950   1.2715891   1.9730234
H   -0.1361861   0.0697332   1.0569403
O    4.3879892  -0.7479477   1.2478796
H    3.9419304   0.0700759   1.4663293
H    4.8611327  -0.9836867   2.0456350
O    4.2151369   0.2290300  -1.4575902
H    4.7835519  -0.1718475  -0.8002829
H    4.7203484   0.9698186  -1.7920223
O    1.2681446   0.4802886  -2.2123221
H    0.4474450  -0.0454994  -2.1655803
H    1.8297890   0.1953066  -2.9576586
H    1.0749533   1.4356316  -2.2590403
61
   Energy =    -1137.6337884566  kJ/mol
O    1.0042683   2.8383034  -0.3276816
H    1.7747325   2.7858925   0.2375523
H    1.0645967   3.7016730  -0.7360989
O   -1.4926492  -0.4463907  -2.4479561
H   -2.2893206  -0.1157083  -2.8624619
H   -1.2737904   0.2123220  -1.7891317
O    0.4610330  -1.2241765  -4.3671724
H   -0.2197042  -1.0044929  -3.7314152
H    0.7317223  -0.3809554  -4.7298800
O    0.9419972   5.0308646  -1.8895596
H    1.0663873   5.9525747  -1.6641071
H    0.0469353   4.9846037  -2.2250820
O    1.9679627  -0.3446500   0.9717184
H    2.1006766  -1.0802243   0.3740824
H    1.0622209  -0.4357903   1.2669753
O    4.4878310   2.1852531  -1.6668097
H    4.2407502   2.1814792  -0.7422622
H    5.3860547   2.5154000  -1.6737759
O    0.8876026   1.6247312  -4.3744091
H    0.0510973   2.0408853  -4.5815949
H    1.5150227   2.3469062  -4.3487498
O    3.2960547   1.9672605   0.8605165
H    3.7143802   2.1659094   1.6980090
H    2.9502211   1.0815710   0.9691646
O   -3.3303307   2.9185242  -1.3553328
H   -4.0243679   3.2680082  -0.7967412
H   -2.7766933   2.4118478  -0.7615181
O    2.6717438   3.4942722  -3.5726884
H    3.3101693   3.1347626  -2.9570449
H    2.1888011   4.1456723  -3.0644605
O   -1.6242164   2.7372885  -4.8943070
H   -1.8422881   2.9353667  -5.8048349
H   -2.3402665   2.1789022  -4.5921016
O   -1.1392967  -2.4258541  -0.4050732
H   -0.2317545  -2.6678047  -0.5885895
H   -1.4229222  -1.9491668  -1.1849303
O    2.5389544  -2.4555086  -3.2358737
H    2.8779726  -3.1484471  -3.8022254
H    1.7909584  -2.0988476  -3.7145657
O   -1.5410614   4.6697439  -2.7948901
H   -1.5695687   4.1613102  -3.6051578
H   -2.1524263   4.2229897  -2.2096593
O   -3.5234141   1.2628375  -3.5210987
H   -4.3937774   1.0132036  -3.8309405
H   -3.6901717   1.8298595  -2.7684174
O   -1.4013342   1.4444193  -0.2636581
H   -0.6417548   2.0006288  -0.0918403
H   -1.3966759   0.8052176   0.4485573
O   -0.8571086  -0.5886957   1.4821380
H   -1.0455214  -1.3364830   0.9154229
H   -1.2452484  -0.8226277   2.3250345
O    1.6626028  -2.7812747  -0.6222098
H    2.0024661  -3.5759423  -0.2112991
H    2.0045876  -2.8080323  -1.5156200
O    3.4033661  -0.3427523  -1.7788523
H    4.0742124   0.2864442  -2.0432919
H    3.4382392  -1.0260852  -2.4479497
O    1.1964151   0.8872308  -1.9706346
H    1.0359134   1.1571775  -2.8945142
H    2.0391676   0.4030175  -1.8840816
H    1.1639255   1.6530587  -1.3667822
61
   Energy =    -1137.5735798107  kJ/mol
O   -0.2431604   0.0649120   0.9182921
H   -0.8253581   0.8085621   1.0728289
H    0.6380499   0.4284130   1.0030660
O   -2.1970489  -3.7326293  -0.6649222
H   -1.8225309  -3.1788860   0.0198813
H   -3.0851383  -3.9210392  -0.3621845
O   -1.7281334  -3.2149812  -3.3815001
H   -2.0634392  -2.3540438  -3.6309153
H   -2.0086069  -3.3278804  -2.4735135
O   -2.1951539   1.9080993   1.1103128
H   -2.9524789   1.3703443   1.3408113
H   -2.2758831   2.6855008   1.6625637
O    2.8148478  -1.7457586  -0.1078227
H    2.8828738  -2.0535378  -1.0114242
H    2.3393875  -2.4405786   0.3471652
O    1.2981848   2.0872851  -1.6642484
H    1.7699151   1.8170492  -0.8766608
H    1.7007658   2.9195839  -1.9113486
O   -2.7737438  -0.6152935  -2.3904962
H   -3.5431279  -0.8069912  -1.8546313
H   -2.6657275   0.3333039  -2.3245661
O    2.3524649   0.7795468   0.5623865
H    3.0162019   1.0825058   1.1816767
H    2.6389231  -0.0992905   0.3145195
O   -3.5256113  -2.3704239   2.7245995
H   -3.6249467  -2.5555446   3.6582558
H   -2.5930745  -2.4991136   2.5523632
O   -1.7446957   1.8586052  -1.7044437
H   -0.8033454   2.0153215  -1.7762132
H   -1.9510245   2.0515078  -0.7900760
O   -5.0097143  -1.1327429  -0.7500978
H   -5.0657669  -2.0252817  -0.4093870
H   -5.8614567  -0.9776746  -1.1579457
O    0.2170944  -5.2329054  -0.7766069
H   -0.7055218  -4.9792031  -0.7603053
H    0.5154246  -4.9966514  -1.6546926
O    0.7868627  -4.1784711  -3.3766959
H   -0.0547816  -3.7370936  -3.4892659
H    0.8256246  -4.8082948  -4.0961893
O   -4.1886445   0.2215320   1.6263184
H   -3.9584676  -0.5589663   2.1299971
H   -4.5745402  -0.1188007   0.8194049
O   -4.7468366  -3.5544645   0.5763813
H   -5.4051327  -4.2322348   0.7284499
H   -4.4712039  -3.2867395   1.4528522
O   -1.0943319  -2.4598986   1.6054572
H   -0.3131362  -3.0070861   1.6840084
H   -0.7562582  -1.5669894   1.5401067
O    1.2921342  -3.7793803   1.1690218
H    0.9943389  -4.3656532   0.4737138
H    1.7909447  -4.3425745   1.7605043
O    2.8384540  -2.4224260  -2.8710015
H    2.1961407  -3.0818298  -3.1326725
H    3.6388256  -2.6703441  -3.3333791
O    1.1522685  -0.2663632  -3.1021180
H    1.9389549  -0.8112620  -3.1099319
H    1.4529992   0.5846490  -2.7840133
O   -0.4962225  -1.0684822  -1.3800028
H   -0.3998042  -0.5776999  -0.5421353
H   -1.3985661  -0.9801600  -1.7407807
H    0.1749502  -0.7919398  -2.0321048
61
   Energy =    -1135.6582668165  kJ/mol
O    1.3010309   2.2952096  -0.6449078
H    1.8442302   2.9493083  -0.2056576
H    1.1494291   2.6564137  -1.5180628
O    0.3975669  -2.2284057  -0.2304633
H   -0.3819717  -2.5493323  -0.6834278
H    0.2477942  -1.2883598  -0.1318061
O    2.8597944  -3.2917338  -1.0846479
H    3.1564439  -2.8048835  -1.8533008
H    1.9880766  -2.9421547  -0.9009260
O    0.8177663   2.8681811  -3.2384169
H    0.0809426   2.2859704  -3.4227337
H    0.5764233   3.6980956  -3.6493265
O    3.3131157   1.7290716   2.4782871
H    2.4756733   1.3047839   2.6640867
H    3.8676614   1.0269708   2.1386038
O    4.8406252   2.9403174  -1.5113220
H    4.3760298   3.2423149  -0.7310657
H    5.2833012   3.7207940  -1.8441064
O    2.6373122  -1.0135528  -2.9059445
H    2.9419982  -0.2293212  -3.3620130
H    1.7805858  -1.1973046  -3.2907905
O    3.2501396   3.6337445   0.6718046
H    3.3181683   3.0239854   1.4062549
H    3.2712639   4.5005467   1.0768465
O   -2.5450024   0.0782399  -1.2756894
H   -3.4150330   0.4055191  -1.0481232
H   -2.0082556   0.2687601  -0.5066274
O    3.3085066   1.5308677  -3.5744030
H    3.8362045   1.9903096  -2.9214870
H    2.5006158   2.0406361  -3.6318484
O    0.0423313  -1.5158100  -3.9106947
H   -0.0102962  -1.9740785  -4.7491884
H   -0.5460324  -2.0025917  -3.3338733
O    1.5125613  -2.3011055   2.3881248
H    2.4211030  -2.5282389   2.1911128
H    1.0305151  -2.5290652   1.5934443
O    4.0939528  -2.8626638   1.2505562
H    3.7842976  -3.1695108   0.3986115
H    4.6651575  -3.5632546   1.5647996
O   -1.1153671   1.0762052  -3.5832919
H   -0.7473736   0.2299049  -3.8366843
H   -1.6651144   0.8813152  -2.8245777
O   -1.7818116  -2.4488798  -2.0130724
H   -2.4471284  -3.1292392  -2.1146390
H   -2.2749459  -1.6653197  -1.7707846
O   -0.4937301   0.4461573   0.4144440
H   -0.0192522   1.2220955   0.1167161
H   -0.2861297   0.3808672   1.3463724
O    0.8843855   0.2567692   2.8284261
H    1.1571698  -0.6581957   2.7630105
H    0.5292101   0.3385748   3.7133044
O    4.4720135  -0.2193009   0.8241606
H    5.2871625   0.0093820   0.3779685
H    4.5607136  -1.1511558   1.0232338
O    6.5053636   0.8887761  -0.5337987
H    7.0881649   0.5095572  -1.1913601
H    6.0763828   1.6160557  -0.9842333
O    2.4001945  -0.0077955  -0.6028980
H    3.2371372  -0.0504220  -0.1030026
H    2.0677877   0.9078433  -0.6603174
H    2.4954430  -0.4065585  -1.4883931
61
   Energy =    -1135.5740226208  kJ/mol
O    3.1571588   1.8474222   0.9898736
H    3.6453177   2.1442930   1.7576105
H    3.8294455   1.5393249   0.3824546
O   -1.3213350   1.0074501  -0.0066167
H   -0.4760442   1.4453654   0.0911838
H   -1.1811455   0.1320273   0.3537070
O   -1.1649346  -1.5847022   1.1465430
H   -0.3842747  -2.0535222   0.8522148
H   -1.8853613  -2.1939218   0.9862677
O    4.7367415   0.6712780  -0.8224288
H    4.2067756   0.7232667  -1.6175920
H    5.6225399   0.8920673  -1.1095951
O    1.5519727   2.4920793   3.8858915
H    1.0438574   1.9697734   4.5062678
H    0.9105828   3.0768525   3.4827655
O    4.5884409  -0.4175187   3.4910513
H    5.3434181  -0.7392693   3.9833290
H    4.6330486   0.5344439   3.5783931
O    1.3655590  -1.9062596   0.0144128
H    2.2852648  -2.1335290   0.1498426
H    1.3044671  -1.6986432  -0.9177966
O    4.1710683   2.3552840   3.4927053
H    3.3002175   2.5388074   3.8445425
H    4.7208731   3.0608656   3.8328825
O    0.9904973   2.7855786  -2.6791014
H    0.9879104   3.5957533  -3.1884750
H    0.8857730   3.0721182  -1.7720297
O    4.0000628  -1.5842656   0.7575491
H    4.3926253  -0.9262263   0.1841990
H    4.2606331  -1.3200600   1.6396771
O    1.1268975  -1.2100547  -2.6096081
H    1.0219928  -1.9070285  -3.2569672
H    0.3568447  -0.6543883  -2.7283712
O   -2.5008908   2.2197681   2.0964062
H   -3.4288595   2.4473703   2.0423448
H   -2.2949769   1.8468890   1.2394279
O   -1.7232360  -0.0780164   3.6489998
H   -1.4414709  -0.6743961   2.9556089
H   -2.0596413   0.6881046   3.1845202
O    3.0808278   0.8211975  -2.8650644
H    2.5035677   0.0584558  -2.8941682
H    2.4867135   1.5712890  -2.8495036
O   -0.8125016   0.5772531  -2.7878042
H   -1.1991024   0.6972227  -1.9206258
H   -0.3322806   1.3888420  -2.9507840
O    0.7694636   2.8575401   0.0514486
H    0.3992293   3.4510029   0.7045793
H    1.6526521   2.6714814   0.3695859
O   -0.3865495   3.9884228   2.3594201
H   -1.2154149   3.5100973   2.3655950
H   -0.6291410   4.8914771   2.5631197
O    0.2137338   0.5608722   5.3846952
H   -0.5612509   0.3185074   4.8782278
H   -0.0667283   0.4976358   6.2974894
O    1.9066561  -0.9930400   3.8934489
H    1.4814558  -0.5147582   4.6049983
H    2.8426213  -0.8540122   4.0365983
O    1.4597982   0.0399917   1.6472543
H    2.1490735   0.6913094   1.4173182
H    1.4167897  -0.6783068   0.9881768
H    1.5912814  -0.3124260   2.5476428
61
   Energy =    -1135.5487585684  kJ/mol
O    1.0132438  -0.4892057   1.0421053
H    0.4465861  -1.2590451   1.0879041
H    1.1544520  -0.2405425   1.9553841
O    2.2738149   1.8775343  -2.8180449
H    2.0146724   1.3978499  -3.6045557
H    2.3326577   1.2077766  -2.1370065
O    0.5524001   4.0233567  -2.5038547
H    1.0637947   3.2243056  -2.6297280
H   -0.3571114   3.7260752  -2.4876140
O   -0.8111206  -2.5023659   1.0518999
H   -0.8233342  -3.3414239   1.5119910
H   -0.8736883  -2.7355774   0.1258605
O    2.8675220   2.5049024   2.5260990
H    3.4168796   2.2166152   1.7974372
H    2.4775960   3.3246013   2.2229445
O   -1.4065029   1.5296488   3.2972768
H   -0.5294827   1.2369204   3.5442523
H   -1.8530478   1.6791197   4.1304078
O   -0.9275818   1.4052505  -2.4368221
H   -1.7045990   0.8599253  -2.3155129
H   -0.4069155   0.9390125  -3.0905652
O    1.2319100   0.6920821   3.4927447
H    1.8360864   1.3847433   3.2262064
H    1.6321295   0.3123988   4.2747397
O    1.6809936  -1.9726539  -2.7212497
H    2.2868093  -1.5072192  -2.1448739
H    2.1533790  -2.7648573  -2.9764302
O   -2.1310940  -0.0473641   0.9386646
H   -1.8482732  -0.9147146   1.2277438
H   -2.1680674   0.4727698   1.7411264
O   -2.8293582  -0.4089652  -1.6453868
H   -2.8619375  -0.2212292  -0.7075462
H   -3.7465220  -0.4939727  -1.9050705
O    4.1916902   3.5168038  -1.5068351
H    3.7267239   3.0768274  -2.2182270
H    3.6117766   4.2326454  -1.2477553
O    2.1106791   5.4022407  -0.8368276
H    2.2256965   6.2933001  -1.1664265
H    1.4380032   5.0224259  -1.4017163
O   -0.9320115  -2.5961906  -1.5914928
H   -1.5456208  -1.8960906  -1.8132921
H   -0.1069391  -2.3292751  -1.9962926
O    0.7171552   0.0500161  -4.2917079
H    0.4867179  -0.1200673  -5.2048462
H    1.0493872  -0.7871159  -3.9681600
O    2.8175346  -0.2130737  -0.9954386
H    3.6291091   0.1877986  -0.6847949
H    2.3035404  -0.3603433  -0.2017303
O    4.4715438   1.6134612   0.3467099
H    5.3917754   1.5497340   0.6015903
H    4.4461107   2.3344384  -0.2820955
O    1.4383480   4.8349234   1.7331680
H    1.6813758   5.1555350   0.8648381
H    1.5210601   5.5993238   2.3029944
O   -0.8816414   3.3702209   1.2820140
H   -0.1869820   3.9728821   1.5467763
H   -1.1339035   2.9247599   2.0905804
O    0.2275793   1.6469418  -0.1760294
H   -0.2364817   1.5237319  -1.0255306
H   -0.2299462   2.3000253   0.3864099
H    0.3448772   0.7978315   0.2902736
61
   Energy =    -1134.4746430606  kJ/mol
O   -1.4643743   0.9411376  -0.6534522
H   -2.2410210   1.4166055  -0.3591710
H   -0.7443060   1.5599023  -0.5331059
O    0.4367057  -2.7695840   0.7539542
H    0.9680369  -2.4319064   1.4747262
H    1.0377151  -2.8076987   0.0101893
O   -0.4634786  -2.7220916   4.1577733
H   -0.8721977  -1.8578588   4.1141658
H    0.4417807  -2.5734119   3.8852828
O    0.8074260   2.3437406  -0.1454845
H    1.0150680   3.2663224  -0.2923814
H    1.5014695   1.8663366  -0.5996215
O   -4.6058371  -0.9355475   0.5834118
H   -4.1455044  -1.4763450  -0.0580578
H   -4.6121389  -1.4632595   1.3817423
O   -2.2015198  -0.6826880   3.3053413
H   -2.3514164   0.2561905   3.4143804
H   -3.0678535  -1.0770608   3.4042719
O    1.7267689  -1.4057271   2.6890899
H    2.5882830  -1.2975111   2.2866797
H    1.3203269  -0.5419363   2.6218471
O   -3.8018558   1.6153222   0.6552661
H   -4.1528002   0.7249961   0.6582321
H   -4.5184038   2.1545604   0.3211518
O    1.3580437  -1.2037355  -2.9415457
H    1.5167731  -1.1502851  -3.8837768
H    0.4046506  -1.2050833  -2.8585334
O    0.2496732   0.9190846   2.1860389
H   -0.4172709   1.4252971   2.6494887
H    0.5617716   1.5065481   1.4980473
O    3.7065661  -1.1559399   0.5431280
H    4.6612532  -1.1422989   0.6082251
H    3.5160239  -1.8943273  -0.0350838
O   -1.8635782  -4.3790144   0.4327266
H   -2.2119191  -4.5006418   1.3157422
H   -0.9676052  -4.0713691   0.5685133
O   -2.4494933  -4.3105300   3.2196238
H   -1.6723484  -3.8723690   3.5659070
H   -2.5091281  -5.1241804   3.7198916
O    2.5919714   0.7815441  -1.2976003
H    3.0239511   0.2183109  -0.6557179
H    2.1793722   0.1737637  -1.9109650
O    2.4027287  -2.9169374  -1.1795985
H    2.6123651  -3.7943076  -1.4991693
H    2.1022017  -2.4443725  -1.9556251
O   -1.2807213  -1.0338824  -2.6639068
H   -1.8487566  -1.6940172  -2.2671585
H   -1.4547593  -0.2362120  -2.1646233
O   -3.1492768  -2.6374791  -1.2021858
H   -2.7250441  -3.2699061  -0.6226050
H   -3.7136792  -3.1680244  -1.7641670
O   -4.3545686  -2.3308288   3.1305750
H   -3.8460681  -3.1376768   3.2097880
H   -5.1137495  -2.4691301   3.6965860
O   -2.3744608   2.0188503   3.0030279
H   -2.9557303   2.0552347   2.2436511
H   -2.7043814   2.6984593   3.5905101
O   -1.5034467  -1.1216601   0.8656429
H   -1.3660159  -0.3038539   0.3513556
H   -0.7350134  -1.7188000   0.7940901
H   -1.7126607  -0.9232664   1.7978742
61
   Energy =    -1134.0550634831  kJ/mol
O   -0.3703899   1.8594460   0.0289339
H    0.3771974   2.4568859   0.0234579
H   -1.1081424   2.4008360   0.3090576
O    1.0425163  -2.1169462  -0.2357228
H    0.6500844  -1.4533199  -0.8026873
H    1.7270935  -2.5163615  -0.7720740
O    0.6658750  -1.9761263   4.3106642
H    0.3021618  -1.1327613   4.5795498
H    1.3984721  -1.7498665   3.7379869
O    1.9728058   3.1919334   0.0497151
H    2.5239371   2.6503702  -0.5149218
H    2.1806134   4.0911876  -0.2032854
O   -3.5200324   0.3900464   1.2957268
H   -3.2884228  -0.1689466   0.5542856
H   -3.5677801  -0.2079563   2.0413569
O   -1.1235989   0.3020523   3.9682045
H   -1.1716654   1.2547595   4.0449494
H   -2.0287808   0.0074326   4.0666741
O    2.2123733  -0.5959531   2.2452974
H    2.4099846   0.3220572   2.4298459
H    2.7955833  -0.8262871   1.5223426
O   -2.5474242   2.8621585   1.3396449
H   -3.2154473   3.4904328   1.0660250
H   -3.0051427   2.0221803   1.3676037
O    1.9633777  -0.2187672  -3.2576858
H    1.9273460  -0.0018179  -4.1890751
H    1.0479022  -0.2338454  -2.9792466
O    1.9751978   2.1112706   2.6653784
H    2.0974619   2.6013854   1.8525498
H    1.1368882   2.4204178   3.0081847
O    4.1090752  -0.7919504   0.1308769
H    5.0213811  -0.9259814   0.3869725
H    3.9516830  -1.4476301  -0.5482130
O   -1.4097737  -3.2666241   0.4178283
H   -1.4558356  -3.2793992   1.3736349
H   -0.4961173  -3.0576392   0.2244150
O   -1.5070374  -3.2125636   3.2823966
H   -1.5630475  -4.0962806   3.6453820
H   -0.6899107  -2.8599746   3.6343004
O    3.3829129   1.4931625  -1.4133014
H    2.9040992   1.0329375  -2.1023454
H    3.7365267   0.7965728  -0.8605163
O    3.2461707  -2.3356492  -2.0175493
H    2.8978811  -1.7116218  -2.6540517
H    3.6721990  -3.0079000  -2.5489907
O   -0.3283565  -0.2134698  -1.8189305
H   -0.4136348   0.6106740  -1.3400090
H   -1.1901389  -0.6232886  -1.7466056
O   -2.6975406  -1.2989127  -0.8085103
H   -2.3108110  -2.0479684  -0.3555124
H   -3.4199028  -1.6710406  -1.3140446
O   -3.3548527  -1.2229443   3.6600816
H   -2.8536700  -2.0350939   3.5888058
H   -4.1094720  -1.4534211   4.2016363
O   -0.8082653   2.9761892   3.4997370
H   -1.4585019   3.1336998   2.8154608
H   -0.8974978   3.7226512   4.0919222
O   -0.1980547  -0.1554253   1.6231932
H    0.7191188  -0.4669683   1.7411732
H   -0.6362814  -0.0096242   2.4827774
H   -0.2315056   0.6461511   1.0677277
61
   Energy =    -1133.9588563409  kJ/mol
O   -1.0760325   2.8352888   0.8355994
H   -1.2856438   3.7092197   0.5067238
H   -0.5429137   2.9935063   1.6144465
O   -2.3487228  -0.4425400  -1.9791630
H   -3.1451858  -0.3037619  -2.4912554
H   -2.4520977   0.1255959  -1.2160205
O    0.0983245  -0.5736097  -3.3190435
H    0.3406841   0.2831551  -3.6698529
H   -0.7787989  -0.4457745  -2.9582612
O   -1.6574552   5.1023885  -0.3417748
H   -2.4773239   4.9717334  -0.8177956
H   -0.9904334   5.1642769  -1.0252240
O    0.8474157   0.2135583   2.3434168
H    0.0025439  -0.2206818   2.2273196
H    1.4549949  -0.2967237   1.8083365
O    2.3587838   3.9517965   0.5653370
H    1.9080653   3.7049336   1.3726553
H    3.0339761   4.5689428   0.8465791
O   -0.2609922   2.3626923  -3.1929135
H   -1.1821002   2.5371311  -3.3852216
H    0.1248684   3.2285637  -3.0616520
O    0.9294105   2.8473822   2.6761875
H    0.9624319   3.0857298   3.6024441
H    0.9998458   1.8929887   2.6713628
O   -5.1930399   1.9781661  -0.6245422
H   -5.9875473   1.9444132  -0.0921232
H   -4.5246395   1.5560894  -0.0851504
O    0.7847645   4.7313837  -1.7961357
H    1.3148401   4.4996074  -1.0338032
H    1.2658635   5.4448131  -2.2149597
O   -2.8322091   2.8690020  -3.7122202
H   -3.2555427   3.4774968  -3.1069319
H   -3.3979369   2.0971196  -3.7112711
O   -1.3206115  -2.5083620  -0.3317425
H   -0.4200574  -2.5260966  -0.6550675
H   -1.8064965  -2.0272310  -1.0012797
O    1.2783341  -2.1523188  -1.4903806
H    1.6222842  -2.8941953  -1.9875414
H    1.0000361  -1.5249117  -2.1572852
O   -4.0894691   4.3569082  -1.6346437
H   -4.5575386   3.6499752  -1.1907878
H   -4.7608931   5.0157217  -1.8107287
O   -4.6653001   0.7392039  -3.0802967
H   -5.0945069   1.0899741  -2.3001730
H   -5.3823144   0.4049527  -3.6188297
O   -2.9637646   0.9286587   0.4150623
H   -2.3894663   1.6361269   0.7075028
H   -2.7743196   0.2040512   1.0108021
O   -1.6590760  -1.0420657   1.8562035
H   -1.5085565  -1.6498473   1.1324656
H   -1.9754956  -1.5939657   2.5711415
O    2.6983730  -1.0166921   0.5671290
H    2.2897291  -1.4860232  -0.1599128
H    3.3983382  -1.5975997   0.8645283
O    2.6753529   1.4542091  -0.6174559
H    2.8778673   2.2243017  -0.0866106
H    2.9484462   0.7123862  -0.0780395
O    0.1651184   1.4361763  -0.8972264
H    1.1302274   1.4084474  -0.7558706
H   -0.2755474   1.9917370  -0.2268895
H   -0.0524089   1.7318605  -1.8013493
61
   Energy =    -1133.8715813314  kJ/mol
O   -1.8778759   0.0749710   2.3789730
H   -2.5076428  -0.1565251   1.6965842
H   -2.2991929   0.7845515   2.8635746
O    2.1102329  -1.7724992   2.2515606
H    2.4626793  -1.1191225   1.6476303
H    2.2055347  -2.6041159   1.7876829
O    3.3239836   0.1280012   0.7084114
H    2.8757258   0.5303126  -0.0352697
H    3.5241227   0.8594172   1.2922147
O   -3.3093683  -0.6860096   0.2319760
H   -2.9539943  -1.5551265   0.0470538
H   -4.2539288  -0.7825571   0.1122456
O   -0.2669424   2.2574161   5.0061561
H    0.0129479   1.3812631   5.2704829
H    0.5352631   2.6859014   4.7083006
O   -2.0426993   3.5212785   1.1458953
H   -2.5731628   4.2794397   0.9016592
H   -2.3717938   3.2656890   2.0074184
O    0.8265265   0.1118156  -0.8577318
H    0.0132900   0.4988509  -1.1813076
H    0.7348811  -0.8237928  -1.0368664
O   -2.5313672   2.3900625   3.6428094
H   -1.7427014   2.4381137   4.1827618
H   -3.2476509   2.5865577   4.2462815
O   -0.8244873  -4.1808854   2.1591727
H   -0.7164323  -3.4745279   2.7957530
H   -1.2261137  -4.8929206   2.6567200
O   -1.6485795   1.3330732  -0.9099731
H   -2.3291479   0.7079784  -0.6611068
H   -1.8029736   2.0922101  -0.3480791
O    0.4948656  -2.6608275  -1.2853004
H    0.7155310  -2.9730117  -2.1626253
H    0.9969033  -3.2242806  -0.6968024
O    3.2661849  -0.4747608   4.4801873
H    3.0323578  -1.1279377   3.8209938
H    2.4817542  -0.3888063   5.0216035
O    3.8114784   1.7168120   3.0693985
H    4.7437540   1.9079739   3.1702469
H    3.6626503   0.9498623   3.6221097
O   -2.1040543  -3.0224996  -0.1511086
H   -1.8185004  -3.4588494   0.6513309
H   -1.3057363  -2.9290639  -0.6705403
O    1.5686125  -4.1532024   0.7975172
H    2.0755507  -4.9626000   0.7363575
H    0.7872707  -4.3963706   1.2937283
O   -0.2818333  -1.8858205   3.5296810
H   -0.9394997  -1.2760542   3.1957480
H    0.5000240  -1.7045725   3.0084329
O    0.6389856  -0.3714401   5.6543795
H    0.2303670  -1.0214166   5.0830542
H    0.4936634  -0.7048779   6.5395642
O    1.9862043   3.5653080   3.8894726
H    2.7204094   2.9904540   3.6742125
H    2.3855594   4.3013118   4.3527922
O    0.7013184   3.3596710   1.4709544
H    1.0460995   3.6862725   2.3018026
H   -0.1868160   3.7130615   1.4242236
O    0.4031843   0.8679409   1.5166699
H   -0.5044980   0.6246764   1.7795782
H    0.6274653   0.5048003   0.6391664
H    0.5331556   1.8346585   1.5440603
61
   Energy =    -1133.1910336129  kJ/mol
O   -3.9639396  -0.7641711   2.6906340
H   -4.4083334  -0.0031628   3.0637718
H   -4.4873099  -0.9953931   1.9235153
O    0.4533226  -2.1211807   2.9228263
H    0.5888400  -3.0040792   2.5793492
H   -0.4772425  -2.0899909   3.1440206
O    1.5699457  -0.1096188   1.2600700
H    1.0034641  -0.1237214   0.4888690
H    1.2245051  -0.8011949   1.8242018
O   -4.9338125  -1.5999880   0.2752786
H   -5.8438471  -1.7992662   0.0562430
H   -4.4809152  -2.4402186   0.2063754
O   -2.3061665   1.0854689   5.0395927
H   -2.1287129   0.3329624   5.6035924
H   -1.4493862   1.4885775   4.9007324
O   -3.4870958   2.6801678   1.1370440
H   -4.0174530   2.4247045   1.8915710
H   -3.5928601   1.9607938   0.5148173
O   -0.9190864  -0.6111244  -0.2370762
H   -0.9070658  -1.5502119  -0.4209823
H   -1.6879883  -0.2849617  -0.7042581
O   -4.5429554   1.6741220   3.6711335
H   -3.8028938   1.6647838   4.2778235
H   -5.2590810   2.0639169   4.1722076
O   -2.4141650  -4.8821138   2.6203071
H   -2.4363506  -4.1733995   3.2630224
H   -2.8141619  -5.6262847   3.0698218
O   -3.4412447   0.4423948  -0.8206149
H   -4.0575856  -0.2554296  -0.5992189
H   -3.7454650   0.7719252  -1.6660207
O   -0.8521714  -3.3677502  -0.6548712
H   -0.4719326  -3.6845062  -1.4739776
H   -0.3785974  -3.8415965   0.0285384
O    0.9540187  -1.1058497   5.5691988
H    0.9917069  -0.1712997   5.3665982
H    1.0338259  -1.5389635   4.7195551
O    1.4996526   2.2947317   2.4715060
H    1.6378330   1.4616616   2.0212264
H    2.2885797   2.8027961   2.2835813
O   -3.5337998  -3.8464783   0.1889422
H   -3.3195428  -4.2393013   1.0348944
H   -2.6892137  -3.7459176  -0.2497070
O    0.1060331  -4.6391825   1.6003921
H   -0.7031642  -4.9451533   2.0095778
H    0.6894339  -5.3973633   1.6260156
O   -2.2287857  -2.5653509   3.8959841
H   -2.9639037  -2.0055360   3.6468656
H   -2.0640181  -2.3506736   4.8139256
O   -1.5790001  -1.4194706   6.2856653
H   -0.6294520  -1.3582689   6.1833721
H   -1.7049374  -1.7056353   7.1901545
O    0.5875110   1.6414013   5.0245539
H    0.9772432   1.9470481   4.2056887
H    0.9122923   2.2508929   5.6870404
O   -1.2181757   2.4433237   2.5476546
H   -0.3486028   2.7258311   2.2650174
H   -1.8160050   2.8323115   1.9095794
O   -1.5708714  -0.0083730   2.1629268
H   -2.4968802  -0.2597610   2.3404015
H   -1.3040575  -0.2545339   1.2571670
H   -1.4231085   0.9415555   2.3302223
61
   Energy =    -1132.7305961882  kJ/mol
O    1.1211482   2.6410213   0.9796518
H    1.9759822   2.8687862   1.3446632
H    1.1616181   2.9376702   0.0706893
O   -2.0737620  -1.0457058   1.4393098
H   -1.8214018  -1.8818709   1.0481661
H   -2.8555909  -0.7806167   0.9552411
O   -0.3903388  -3.1008928   0.5824339
H   -0.3901976  -4.0088762   0.2800810
H   -0.0414814  -2.6020495  -0.1560139
O    0.9690373   3.1846623  -1.6684340
H    0.0289309   3.1206435  -1.8356247
H    1.2424942   3.9742154  -2.1349943
O    2.4509367   1.1193671   4.1125302
H    2.6324510   0.1829442   4.1900940
H    1.5035160   1.1904451   4.2273923
O    4.3108596   0.9916246   0.1426640
H    4.2383345   1.6588869   0.8248314
H    5.2172153   1.0536135  -0.1582147
O    0.0226100  -0.8875601  -1.0028300
H    0.7429125  -0.4657775  -1.4709272
H   -0.7660387  -0.5824359  -1.4509191
O    3.5437275   2.6427943   2.2303689
H    3.2481236   2.0990924   2.9603401
H    4.0101233   3.3683027   2.6450542
O   -3.1194163   2.7990877   0.4803697
H   -3.6918692   3.5537350   0.6169576
H   -2.4957830   2.8366735   1.2052974
O    2.1194365   0.6099356  -1.8591653
H    1.8100529   1.5105678  -1.9540057
H    2.8695323   0.6748617  -1.2684097
O   -2.3231192   0.0685146  -2.2140086
H   -2.6656697  -0.3287617  -3.0144348
H   -3.0589854   0.0489012  -1.6024799
O   -1.5591066  -1.1136191   4.0455831
H   -2.2596154  -1.4624427   4.5964559
H   -1.9391599  -1.0780225   3.1680048
O    0.6238748  -2.8267524   3.3587388
H   -0.1254656  -2.3181299   3.6680013
H    0.4613737  -2.9490109   2.4235931
O   -1.6441498   2.8397932  -1.9527665
H   -2.1238696   2.9542012  -1.1326257
H   -1.8534806   1.9483260  -2.2308279
O   -4.0296950   0.3076800  -0.0697679
H   -4.9831553   0.2348126  -0.0316241
H   -3.8464748   1.2056766   0.2057023
O   -1.2814692   3.1145506   2.3580999
H   -1.1470920   2.5092814   3.0871013
H   -0.4361787   3.1421795   1.9102473
O   -0.3941229   1.3593424   4.4215146
H   -0.8211979   0.5042687   4.3734817
H   -0.5879037   1.6750999   5.3038963
O    2.9453043  -1.6566916   4.0018383
H    3.4758642  -2.1787296   4.6033646
H    2.1437877  -2.1663191   3.8847816
O    2.9990096  -1.1163668   1.3413834
H    3.2743320  -1.3066647   2.2379521
H    3.6661820  -0.5169168   1.0076289
O    0.7970887   0.1027241   1.2365075
H    0.9373870   1.0600758   1.1100968
H    0.2882498  -0.2815872   0.4978781
H    1.6433746  -0.3656113   1.3655343
61
   Energy =    -1132.4042600843  kJ/mol
O   -1.4741372   1.2043983   2.0827596
H   -2.1192326   0.6795499   1.6092224
H   -1.8980181   2.0538511   2.2036160
O    2.3207183  -0.8136729   1.6826649
H    1.7011313  -0.5950654   2.3784911
H    2.5077522  -1.7433638   1.8112901
O    3.1645819   1.8409313  -1.3613314
H    2.6083390   2.6196761  -1.3626441
H    2.5757321   1.1250662  -1.5993320
O   -3.0154625  -0.4116978   0.5787034
H   -3.9602946  -0.5594173   0.6150701
H   -2.6314931  -1.2728521   0.7425081
O   -0.0539208   4.4846804   3.4754384
H    0.6597045   4.8920350   2.9848750
H    0.3551196   3.7451273   3.9244355
O   -1.6177870   3.7585286  -0.5683886
H   -2.1331555   4.3329166  -1.1343612
H   -1.9766014   3.8998467   0.3074726
O    0.9669933  -0.0919958  -1.0803708
H    0.0818846   0.0493359  -1.4157203
H    0.9918467  -1.0212306  -0.8528706
O   -2.2339335   3.8269584   2.1357649
H   -3.0003211   4.2172712   2.5554758
H   -1.4894970   4.1669832   2.6317980
O   -0.1675627  -2.8051382   3.5315090
H   -0.5408878  -3.2364354   4.2999245
H    0.0253601  -1.9152171   3.8259110
O   -1.5509639   0.8933035  -1.4845819
H   -1.6244977   1.8180613  -1.2494925
H   -2.1821890   0.4506681  -0.9175898
O    0.6592845  -2.8533579  -0.4477255
H    0.7417309  -3.4835752  -1.1631835
H    1.2263207  -3.1978049   0.2419682
O    4.1150966   1.2701098   1.2104278
H    3.6054160   0.4809444   1.3928970
H    3.8912129   1.4970313   0.3080787
O    3.5912630   3.0769683   2.9675947
H    4.4447348   3.2294167   3.3728065
H    3.7598354   2.4190085   2.2934110
O   -1.7249743  -2.6684151   1.0887039
H   -1.0009716  -2.7957674   0.4759619
H   -1.3188565  -2.7188598   1.9537906
O    1.9401371  -3.6141136   1.9200974
H    2.4500527  -4.3899667   2.1522381
H    1.2650544  -3.5595417   2.5962161
O    0.3835231  -0.1395674   3.6815521
H    0.8340702   0.5363849   4.1874643
H   -0.3636108   0.3120955   3.2895792
O    1.4935398   2.3147450   4.5711670
H    2.2968313   2.4909928   4.0817687
H    1.7305792   2.4698394   5.4852837
O    2.2070131   5.1484844   1.9010398
H    2.8433498   4.5201833   2.2418689
H    2.6914561   5.9715644   1.8401671
O    1.1233727   3.7495991  -0.2090357
H    1.4467321   4.4024296   0.4115305
H    0.2328622   4.0338576  -0.4140711
O    0.7765351   1.4816279   0.8830463
H   -0.1207173   1.4009476   1.2580322
H    0.9452313   0.7902648   0.2154054
H    0.9287563   2.3730786   0.5165359
61
   Energy =    -1132.0842966926  kJ/mol
O    2.8781082   0.1982780   0.0869713
H    3.5680256  -0.4482545  -0.0608830
H    3.0077971   0.4851530   0.9907052
O   -1.2906149   0.8717181  -0.6115405
H   -1.1224966   1.1251896  -1.5189212
H   -1.3715202   1.7014981  -0.1416779
O   -2.0372366  -2.7068527  -0.8622016
H   -1.8340946  -2.3854550  -1.7404317
H   -1.2756045  -3.2317059  -0.6166474
O    4.4633222  -1.8401544  -0.7981099
H    4.1940309  -1.8519545  -1.7163659
H    5.4137035  -1.9491688  -0.8253601
O    0.0442591   1.0920239   2.3478300
H   -0.4479595   1.8827850   2.1281280
H   -0.6091535   0.4969039   2.7148933
O    2.4943738  -2.0259887   3.2478211
H    2.6574664  -1.0833361   3.2734750
H    2.8069249  -2.3466714   4.0935904
O    0.4613727  -4.1708141  -0.7119055
H    1.1283928  -3.9099782  -0.0771614
H    0.3856625  -5.1187571  -0.6045590
O    2.6358082   0.7104646   2.8212723
H    3.0735334   1.3627343   3.3678912
H    1.7191951   0.9851980   2.8073761
O   -0.3974631   1.0279483  -3.1683102
H   -0.5393544   1.6974727  -3.8372311
H    0.5500823   1.0196179  -3.0343714
O    2.6890841  -3.4534785   0.7466946
H    3.3720205  -3.0529796   0.2090611
H    2.7811440  -3.0350444   1.6024335
O    1.1740608  -3.1778258  -3.2208005
H    1.0077319  -3.6062456  -2.3813707
H    0.3794664  -2.6735106  -3.3944013
O   -4.2216817   1.4124181   1.9317217
H   -4.2582756   0.6396859   1.3683416
H   -5.1195090   1.7435053   1.9434964
O   -3.1997418  -0.7160968   0.5942781
H   -2.6288494  -0.2096842   0.0168014
H   -3.1392408  -1.6127696   0.2653877
O    3.2690730  -1.6163482  -3.2042610
H    2.5202773  -2.2121450  -3.2177694
H    3.7173970  -1.7755734  -4.0346249
O   -1.2041739  -1.6384573  -3.4482643
H   -0.9886943  -0.7063373  -3.4721812
H   -1.7616020  -1.7755850  -4.2139805
O    2.2127509   0.9239063  -2.6726365
H    2.4837764   1.0175944  -1.7596092
H    2.5931041   0.0912196  -2.9515909
O   -1.9396756   2.8002118   1.2423737
H   -2.0718776   3.7468318   1.1945776
H   -2.7889077   2.4527717   1.5142955
O   -1.9533739  -0.7304736   2.9831901
H   -2.5173094  -0.6997840   2.2106060
H   -2.5546476  -0.6443018   3.7227141
O    0.0357271  -2.3420180   1.9716845
H    0.7850607  -2.3139006   2.5662934
H   -0.6867109  -1.9716856   2.4784276
O    0.5442953  -0.8575024  -0.0275234
H   -0.1333287  -0.1651720  -0.1445277
H    1.4384028  -0.4715969   0.0343976
H    0.3466866  -1.4200424   0.7449306
61
   Energy =    -1132.0062243609  kJ/mol
O   -4.7165512   0.9640948   1.8901133
H   -5.3840216   0.3592822   1.5667925
H   -5.1301462   1.8257790   1.8422512
O   -0.4793882  -0.6536838   2.5051154
H   -1.3432882  -0.3264501   2.7550079
H    0.1346380  -0.0301956   2.8925242
O    0.4586651  -0.0132403  -0.0785342
H   -0.1090578  -0.3207099  -0.7849366
H    0.0608076  -0.3629643   0.7184939
O   -6.1900100  -1.0532482   0.8998700
H   -5.7739681  -1.8094297   1.3133311
H   -7.1273510  -1.2410779   0.9441778
O   -2.8167546   4.1476246   2.2628216
H   -2.4558799   3.6477651   2.9947786
H   -2.0707628   4.2945345   1.6816460
O   -5.1226289   2.7597623  -1.2305006
H   -5.3495593   3.1469646  -0.3852620
H   -5.7198272   3.1747330  -1.8525976
O   -2.1868755  -1.1835645  -0.7359065
H   -3.0296455  -1.1043323  -1.1823505
H   -2.2462483  -2.0094459  -0.2560668
O   -5.2783372   3.5827384   1.4302481
H   -4.4215286   3.8999576   1.7150329
H   -5.9035834   4.1816345   1.8379758
O   -3.2602230  -2.5279116   4.4283897
H   -2.4160576  -2.8885919   4.1579347
H   -3.4476965  -2.9562020   5.2634180
O   -4.7070954  -0.2640764  -1.4026376
H   -5.3416387  -0.5738755  -0.7567037
H   -4.8692188   0.6769579  -1.4660543
O   -2.3384443  -3.5496390   0.7762324
H   -1.7295614  -3.5437556   1.5145265
H   -2.1388503  -4.3595116   0.3070631
O    0.8512222   1.5094441   3.4046760
H    0.1368469   2.0175645   3.7885155
H    1.0587417   1.9653059   2.5892148
O    1.1465797   2.4871736   0.6962306
H    2.0425891   2.6223365   0.3884169
H    0.8762986   1.6623097   0.2932432
O   -4.8324146  -3.0323310   2.0567304
H   -4.4735742  -2.8766263   2.9301381
H   -4.0830089  -3.3240479   1.5379399
O   -0.9030897  -3.1730939   3.1103526
H   -0.5207136  -2.3039970   2.9907264
H   -0.1768708  -3.7142546   3.4195490
O   -2.8596818   0.1700419   3.7426753
H   -3.0744492  -0.6430095   4.1994834
H   -3.6535052   0.3879225   3.2545937
O   -1.6716935   2.5627840   4.3452473
H   -2.1307705   1.7235740   4.3739878
H   -1.7461715   2.9076074   5.2348547
O   -0.7535546   4.4385526   0.3357120
H   -0.0189520   3.8319550   0.4265401
H   -0.3447130   5.2861570   0.1617390
O   -2.3608225   2.7981082  -1.1735285
H   -3.2637204   3.0678447  -1.3404682
H   -1.9391667   3.5793861  -0.8162298
O   -2.5184791   0.9737610   0.5490645
H   -2.4415740   1.7119587  -0.0844458
H   -3.3891978   0.9738698   0.9895581
H   -2.3392231   0.1167523   0.1182641
61
   Energy =    -1131.8987420286  kJ/mol
O   -3.8177921  -0.6850384   2.3146248
H   -4.4134008  -1.0642014   1.6686086
H   -4.2563492   0.1143903   2.6051979
O    0.1728855  -2.8831978   2.6847027
H   -0.7164868  -2.7828819   3.0235316
H    0.3132220  -3.8294034   2.6555153
O    1.5255790   0.9242133   0.2197753
H    1.2164719   0.0275585   0.0920481
H    0.7960787   1.4727648  -0.0679256
O   -5.2235935  -1.8616001   0.3262915
H   -4.7968977  -2.7154314   0.2573419
H   -6.1561395  -2.0504044   0.2235188
O   -2.2897369   2.0257210   4.3787115
H   -1.9886641   1.1966543   4.7499996
H   -1.4931225   2.4487021   4.0587994
O   -3.8079538   2.5437531   0.2439337
H   -4.1681646   2.4371840   1.1241282
H   -4.3222368   3.2528093  -0.1415574
O    0.0455683  -1.5292435   0.4049282
H    0.2010426  -2.1925857   1.0769819
H   -0.4343140  -1.9915122  -0.2820011
O   -4.4659020   1.9152047   2.8830908
H   -3.7108305   2.0572281   3.4536587
H   -5.2073499   2.2693172   3.3737135
O   -2.8371396  -4.9634776   2.7687096
H   -2.7960847  -4.2160143   3.3649179
H   -3.5066225  -5.5342883   3.1452982
O   -3.2759569  -0.2259645  -0.7881073
H   -3.4435132   0.7156668  -0.7548426
H   -4.1150613  -0.6270967  -0.5626124
O   -1.7813638  -2.4265787  -1.4287529
H   -1.6106459  -2.6682415  -2.3388660
H   -2.2715989  -1.6066825  -1.4861193
O    1.0837404  -0.8204154   4.4130568
H    1.0205419  -1.5875018   3.8443428
H    1.4003406  -0.1223473   3.8400677
O    1.9377208   1.4180780   2.8301603
H    2.8644901   1.5910099   2.9946125
H    1.8910293   1.2321204   1.8925618
O   -3.6498520  -3.9761578   0.1728321
H   -3.2914800  -4.3277537   0.9875720
H   -2.8840878  -3.6753698  -0.3160269
O   -0.1093080  -5.5861986   2.3823758
H    0.2795995  -6.3323118   2.8383553
H   -1.0454729  -5.6518601   2.5698191
O   -2.3710196  -2.4974713   3.8318197
H   -2.0885658  -2.0178328   4.6102913
H   -2.9716315  -1.9000137   3.3866669
O   -1.3544462  -0.4407567   5.4307826
H   -0.4531074  -0.5270969   5.1209682
H   -1.2781136  -0.4050780   6.3840673
O   -0.0435413   3.2741183   3.1334809
H    0.7473807   2.7353501   3.1287322
H    0.2519042   4.1313343   3.4396570
O   -1.1083414   2.4055596   0.7565128
H   -0.8478325   2.9581957   1.4931130
H   -1.9780880   2.7229179   0.5142820
O   -1.4308617   0.0594510   1.6812615
H   -1.3447479   0.9688908   1.3382028
H   -2.3667585  -0.2107724   1.7383772
H   -0.9116518  -0.5713660   1.1477104
61
   Energy =    -1131.6742552411  kJ/mol
O   -4.3020763  -1.6549756   1.0372821
H   -4.7025376  -0.7981334   0.8913247
H   -4.5389985  -2.1655330   0.2632987
O   -0.2935067  -2.9704969   2.2890895
H    0.3675867  -3.1643670   1.6248447
H   -0.8063212  -3.7754433   2.3593304
O    1.7663690  -0.2058410   0.5239095
H    1.0372267   0.1057744  -0.0119064
H    1.7664518  -1.1548424   0.4004279
O   -4.7428215  -3.3291178  -1.0955468
H   -5.6001999  -3.7057748  -1.2927348
H   -4.2073031  -4.0768950  -0.8311596
O   -3.2742617   1.5519300   2.8890775
H   -3.1280462   0.8044562   3.4685214
H   -2.3976010   1.8905960   2.7084600
O   -3.2466960   1.1344332  -1.4678169
H   -3.8739674   1.2447643  -0.7535278
H   -3.4615113   1.8328535  -2.0858094
O   -1.1501825  -2.8073792  -0.7761494
H   -1.6133873  -2.3293774  -1.4637589
H   -1.6265667  -3.6334631  -0.6955598
O   -4.7989396   1.0314716   0.8027783
H   -4.2751094   1.2863321   1.5620538
H   -5.6375492   1.4745892   0.9301834
O   -2.3358364  -4.8330884   2.5465065
H   -2.9492076  -4.2228789   2.9554947
H   -2.3192148  -5.5873258   3.1353198
O   -2.9047069  -1.5447553  -2.4914533
H   -3.1333530  -0.6543842  -2.2253490
H   -3.6763181  -2.0664684  -2.2717194
O    1.3516485  -2.9368771   0.1579226
H    2.0300565  -3.5102543  -0.1982408
H    0.6396355  -2.9826637  -0.4798801
O   -0.1244061  -1.1335142   4.4335502
H   -0.0133311  -1.8911427   3.8595182
H    0.3901510  -0.4410979   4.0192535
O    1.3158092   0.8189472   2.9361889
H    1.5775630   0.4050627   2.1139749
H    2.1379014   1.1083189   3.3315113
O   -2.8177411  -5.0639658  -0.1504818
H   -2.6736139  -5.9644476  -0.4406733
H   -2.7341476  -5.1025638   0.8020798
O    3.2799173  -4.6417159  -0.9988385
H    3.8451423  -4.2741176  -1.6779875
H    3.8630180  -5.1859680  -0.4700337
O   -3.9734842  -2.9954383   3.5000463
H   -3.5515595  -2.2884768   3.9879359
H   -4.3625922  -2.5634241   2.7399081
O   -2.7589032  -0.6780594   4.5585744
H   -2.9572925  -0.4969359   5.4770989
H   -1.8106468  -0.8055735   4.5385416
O   -0.6772752   2.4468882   2.0631442
H    0.0758442   2.0297890   2.4811044
H   -0.4775793   3.3825024   2.0876172
O   -0.8869120   0.7174314  -0.0558497
H   -1.5582939   0.9256658  -0.7052618
H   -0.8638107   1.4821528   0.5190579
O   -1.8383654  -1.0797132   1.5052938
H   -1.2508420  -1.8415454   1.6684308
H   -1.4524450  -0.4683360   0.8499550
H   -2.7300640  -1.3708732   1.2364349
61
   Energy =    -1131.3494578693  kJ/mol
O    1.0835596   2.8961736   0.3293893
H    1.9361084   3.1729765  -0.0058598
H    0.5304439   3.6730085   0.2491277
O   -0.2248067  -1.6188666   0.5370476
H   -1.1637633  -1.6578171   0.7178642
H    0.0458077  -0.7587449   0.8576873
O    0.4101328  -2.2098620  -2.1548693
H    0.1286746  -1.9759879  -1.2705982
H   -0.2276280  -1.7867893  -2.7294318
O   -0.8849407   4.6891211  -0.1412367
H   -1.6086507   4.2422845   0.2974341
H   -1.0020784   5.6122322   0.0823607
O    3.2981541   0.5852249  -0.4667935
H    3.3615360   0.1504045   0.3833625
H    3.2311594  -0.1308542  -1.0981362
O    2.1533560   3.5420008  -3.3878255
H    2.7387920   3.5347530  -2.6308159
H    2.6105379   4.0730251  -4.0396301
O   -2.4127526   1.0093277  -1.0367067
H   -2.7718817   0.1981217  -0.6777883
H   -2.7835713   1.0670429  -1.9170553
O    3.5065122   3.1642010  -0.9847426
H    3.6777429   2.2325294  -0.8486566
H    4.3161642   3.5985633  -0.7170779
O   -2.0015400   1.0114553   2.7548912
H   -1.0522588   0.8936181   2.7260639
H   -2.2070439   1.0764633   3.6873038
O   -0.6863705   3.4328361  -2.6959132
H   -0.8246293   4.0102070  -1.9453277
H    0.1884561   3.6566341  -3.0128423
O   -2.6884877   1.7723797  -3.6014725
H   -3.3948090   2.1615365  -4.1167575
H   -2.0547640   2.4807053  -3.4895782
O    2.0779909  -2.9483855   1.2517264
H    1.1601556  -2.7561782   1.0607136
H    2.0676678  -3.8353544   1.6109350
O   -1.0293226  -0.6042963  -3.9995156
H   -0.2708383  -0.0526970  -4.1900175
H   -1.7743389  -0.0040680  -4.0224931
O   -2.7264849   3.0708504   0.8578988
H   -2.8083186   2.4193954   0.1616511
H   -2.4936127   2.5633881   1.6351399
O   -2.9240354  -0.8726080   0.9381425
H   -3.6991594  -1.3877218   1.1610592
H   -2.8027016  -0.2863290   1.6847390
O    0.5804810   0.7039417   1.9901535
H    1.3861566   0.2953091   2.3059977
H    0.8697489   1.5180126   1.5784936
O    3.0416055  -0.5974793   2.1425189
H    3.7216397  -0.6346528   2.8148454
H    2.8239738  -1.5133876   1.9704733
O    2.7846220  -1.1393686  -2.5942477
H    3.3970456  -1.7503824  -3.0034551
H    1.9992406  -1.6608910  -2.4298039
O    1.2828926   0.9216360  -3.4770587
H    1.7124420   1.7572130  -3.6591291
H    2.0027483   0.3005393  -3.3679812
O    0.1730224   1.0097738  -1.1599378
H    0.5258082   1.7470768  -0.6269161
H   -0.8024458   1.0230242  -1.1816588
H    0.5477626   1.0126140  -2.0609081
61
   Energy =    -1131.0448076051  kJ/mol
O   -1.0487864   1.8836041   0.5638970
H   -0.6197074   2.7309628   0.4467400
H   -1.8895414   2.0944379   0.9695217
O    1.7026802  -1.7787828  -0.0746834
H    1.0443418  -1.1291904  -0.3205930
H    2.3831201  -1.6954541  -0.7424477
O    2.6290971  -1.7331813   2.6190257
H    2.3403094  -1.8450050   1.7135157
H    1.9458823  -2.1519242   3.1422113
O    0.6091200   3.9915514   0.3125574
H    1.2363778   3.6932221  -0.3457727
H    0.4415303   4.9063923   0.0870999
O   -2.7286056  -0.6349506   1.9613749
H   -3.2452635   0.1674920   1.8906507
H   -2.7895440  -1.0367033   1.0949267
O   -0.5767663   0.2537300   4.5246516
H   -1.0593406   1.0712707   4.6454844
H   -1.2352581  -0.4320151   4.6341665
O    2.7420877   0.9624569   2.2949875
H    3.2018468   1.0337401   1.4586912
H    2.9892726   0.1015692   2.6320679
O   -3.2429667   2.2336473   2.1705274
H   -2.7654777   2.5484015   2.9378509
H   -3.9822347   2.8352604   2.0845294
O    1.3777266   0.7399489  -3.0145451
H    1.0788591   0.8486705  -3.9171575
H    0.6190389   0.3849624  -2.5516966
O    0.9972624   3.3031319   3.0222872
H    1.7252333   2.6860383   3.0937379
H    1.0249588   3.6027154   2.1138083
O    4.1039715   1.2155755  -0.1621946
H    5.0370377   1.4105627  -0.0772325
H    4.0677576   0.4747680  -0.7669624
O   -0.3363008  -3.6171036   0.5715323
H   -0.2410715  -3.5804512   1.5230781
H    0.4702258  -3.2275225   0.2344972
O    0.1782795  -3.2464528   3.3529003
H   -0.6120824  -2.8763131   3.7455528
H    0.3385146  -4.0497041   3.8478379
O    2.2995990   2.9837881  -1.4593843
H    3.0104652   2.5101592  -1.0278798
H    1.9205932   2.3475351  -2.0655096
O    3.4789421  -0.7323829  -2.0392669
H    2.8405537  -0.2886542  -2.5973138
H    4.0608302  -1.1824928  -2.6513606
O   -0.3522568  -0.1530065  -1.1729868
H   -0.7162231   0.5842563  -0.6832692
H   -1.0388104  -0.8192819  -1.1490602
O   -2.2316399  -2.0342466  -0.4046141
H   -1.6239939  -2.6785570  -0.0420102
H   -2.8457324  -2.5505917  -0.9262744
O   -2.1877943  -1.9676252   4.2083595
H   -2.6036382  -1.6409011   3.4107527
H   -2.8976933  -2.3861246   4.6949321
O   -1.4283769   2.8827258   4.1675331
H   -1.5369246   3.5178700   4.8751068
H   -0.5798168   3.0973209   3.7805629
O    0.2786714   0.3201547   2.1353564
H   -0.2302759   0.9481208   1.5887149
H    1.2258129   0.5540758   2.1550931
H   -0.0894171   0.2556098   3.0367611
61
   Energy =    -1130.8129195948  kJ/mol
O    2.4299057   0.8674848  -2.9209443
H    2.6457152   0.5934450  -3.8121119
H    3.0347289   1.5861667  -2.7378144
O   -0.5098924  -1.7803554  -0.6006494
H   -0.8192813  -1.4244986   0.2321145
H   -0.2635508  -1.0109403  -1.1136479
O    1.5064134  -3.3544885   0.5361052
H    2.1418325  -3.7026763  -0.0890820
H    0.8452105  -2.9261393  -0.0071985
O    2.9306681  -0.2938427  -5.2744541
H    3.1828973   0.0877042  -6.1150811
H    2.1130277  -0.7565710  -5.4566574
O    2.8970361   2.2872356   0.4815572
H    3.1667589   1.6835018   1.1733711
H    1.9424957   2.2209483   0.4639530
O    5.9956074   0.4188811  -2.0654813
H    5.5653077   1.2735921  -2.0527340
H    6.9129850   0.6149011  -2.2548113
O    2.6424333  -3.3054274  -2.1684487
H    1.9315875  -3.5274574  -2.7694913
H    3.3924102  -3.1326159  -2.7372386
O    4.2447133   2.5827353  -1.8124211
H    4.4134187   3.5092506  -1.9825954
H    3.8392536   2.5679265  -0.9456833
O   -1.5931355  -0.5064505  -4.0941710
H   -1.2861780   0.0787698  -3.4019676
H   -2.3071843  -0.0273876  -4.5142715
O    4.5750064  -1.8445370  -3.5411342
H    5.1404210  -1.1931643  -3.1265605
H    4.1484542  -1.3719962  -4.2557037
O    0.6014495  -3.8512939  -3.9133486
H   -0.2478118  -3.6961649  -3.5003819
H    0.5451997  -4.7457096  -4.2490686
O   -0.5605182  -0.3337642   1.8899837
H    0.2161069  -0.7637946   2.2474450
H   -1.2068694  -0.3818063   2.5940954
O    1.7978876  -1.6405823   2.5402434
H    1.8162490  -2.1933028   3.3212774
H    1.8375352  -2.2568785   1.8091768
O    0.6443433  -1.5629842  -5.5612922
H    0.6625045  -2.4208055  -5.1374243
H   -0.1140842  -1.1222854  -5.1786390
O   -1.6777069  -3.0738271  -2.8145962
H   -1.4860753  -2.7826353  -1.9233410
H   -1.8769335  -2.2689148  -3.2923787
O   -0.1672608   0.6177716  -2.0280791
H   -0.2872074   1.2360736  -1.3075469
H    0.6837891   0.8464161  -2.4012910
O    0.0290747   1.9708546   0.4475735
H   -0.4406774   2.7386471   0.7726564
H   -0.2093637   1.2694159   1.0533639
O    3.7640027   0.3127602   2.3345084
H    4.1263786   0.5166058   3.1964724
H    3.1285780  -0.3834660   2.4999038
O    4.8893447  -0.8712189   0.1038538
H    4.7989950  -0.3443766   0.8976581
H    5.4857219  -0.3688491  -0.4509524
O    2.7150817  -0.9871523  -1.1696573
H    2.6696021  -0.3039611  -1.8649033
H    2.6102987  -1.8819622  -1.5445191
H    3.5399107  -0.9133584  -0.6535205
61
   Energy =    -1130.2357243927  kJ/mol
O   -2.9533504   0.2125322   4.2770134
H   -3.5924268   0.2378151   3.5651192
H   -2.4338238   1.0078825   4.1614230
O   -0.0098086  -2.7891304  -0.0895943
H   -0.6093319  -3.5149917   0.0823022
H   -0.3656576  -2.3635482  -0.8694036
O    0.9365945   0.0269073  -1.1220824
H    0.7165409  -0.0617874  -2.0492075
H    0.8150581   0.9574589  -0.9345890
O   -4.5214032   0.0996252   1.9045366
H   -4.7392488  -0.8185250   1.7451793
H   -5.3574647   0.5601131   1.8352304
O    1.1968359   1.1771352   3.8823255
H    1.2514551   0.2288533   3.9990704
H    1.7911036   1.3640709   3.1558600
O   -1.5598219   3.0818841   1.1627979
H   -1.4515568   2.9798712   2.1081673
H   -1.9751502   3.9378946   1.0598427
O   -1.6994138  -1.4620250  -1.8092349
H   -2.4849626  -2.0072015  -1.7699045
H   -1.9377568  -0.6634679  -1.3387559
O   -1.1758954   2.3581630   3.7707604
H   -1.1418649   3.0070231   4.4733796
H   -0.3205703   1.9297701   3.7981430
O   -2.9189159  -3.9656712   2.9219521
H   -3.2087304  -4.5276685   3.6402960
H   -2.3796070  -3.2967101   3.3432456
O   -2.3547015   0.5719063   0.3045785
H   -2.1303766   1.4918947   0.4429654
H   -3.1845418   0.4551419   0.7667283
O   -3.7458812  -3.3682066  -1.0603731
H   -4.3178158  -3.8272630  -1.6751977
H   -3.1882811  -4.0540349  -0.6935312
O    2.2211679  -2.5131750   1.7744198
H    2.7113310  -1.8253515   1.3244307
H    1.6148431  -2.8472242   1.1136379
O    3.2512191  -0.4305578   0.1658824
H    4.0123364  -0.5991058  -0.3892242
H    2.5238988  -0.3307053  -0.4480279
O   -4.8790104  -2.4848809   1.4219706
H   -4.3296529  -3.0180658   1.9962278
H   -4.6167328  -2.7372519   0.5368883
O   -1.9047163  -4.7758436   0.5033866
H   -1.6252230  -5.6906394   0.4736668
H   -2.2050673  -4.6458174   1.4026828
O   -1.4370323  -1.8200734   3.6611928
H   -0.6228265  -1.8360954   4.1638491
H   -1.9502795  -1.1166221   4.0581625
O    1.2515372  -1.6775078   4.1608322
H    1.6213965  -2.0200564   3.3473730
H    1.8218208  -2.0223818   4.8476289
O    2.8633333   1.8434499   1.6862847
H    3.6513746   2.3456892   1.8926773
H    3.1829440   1.0862143   1.1960862
O    0.8666077   2.5615520  -0.2322815
H    0.0852042   2.8437019   0.2427462
H    1.5539674   2.5314274   0.4329104
O   -0.5983670  -0.8520122   1.4619080
H   -0.3061924  -1.5690581   0.8680521
H   -1.2595489  -0.2800195   1.0284931
H   -0.9352136  -1.2062547   2.3064389
61
   Energy =    -1129.8813666659  kJ/mol
O   -0.6172075   1.9157977  -0.1240861
H   -1.2921553   2.4902869   0.2368278
H    0.1817740   2.4421780  -0.1039963
O    1.4517682  -2.9111175   0.4904593
H    1.7821506  -2.1987605   1.0374932
H    1.9731887  -2.8602824  -0.3104075
O    0.7053953  -2.0214654   4.1391348
H    1.4680519  -1.8588273   3.5843780
H    0.3868135  -1.1492834   4.3707710
O    1.8094916   3.0945851   0.0229030
H    2.4003965   2.5580514  -0.5051257
H    2.0509679   3.9962411  -0.1881821
O   -3.3163241   0.3632346   1.2798804
H   -3.3571634  -0.1424299   0.4684084
H   -3.4772294  -0.2788324   1.9710466
O   -0.9932143   0.3050186   3.8885260
H   -1.8852616  -0.0202234   4.0081944
H   -1.0627873   1.2503401   4.0203525
O    2.4714297  -0.9156687   2.1917696
H    2.1641649  -0.0106320   2.2402274
H    3.3558996  -0.8498523   1.8322803
O   -2.6636087   2.9712251   1.4225626
H   -3.3530789   3.5991932   1.2077644
H   -3.1044377   2.1218014   1.4232504
O    1.7745477  -0.3033356  -2.9577099
H    1.8195274  -0.1261289  -3.8970852
H    0.8487817  -0.2003322  -2.7381676
O    1.7479085   1.8337137   2.5370833
H    1.0279364   2.2631641   2.9986715
H    1.8868044   2.3703694   1.7569808
O    4.5085127  -0.6956182   0.1329090
H    5.4635145  -0.7523331   0.1575308
H    4.2438911  -1.3729138  -0.4892624
O   -1.0999350  -2.3715750   0.6019828
H   -0.2227555  -2.6803776   0.3760438
H   -1.3276083  -2.8554158   1.3956541
O   -1.4364558  -3.2717201   3.1831982
H   -0.6144617  -2.9430835   3.5467569
H   -1.4748706  -4.1856153   3.4645720
O    3.3398418   1.4589027  -1.3629234
H    2.8167536   0.9123621  -1.9490320
H    3.8115267   0.8355453  -0.8108454
O    3.1356731  -2.3175827  -1.7020689
H    3.4635971  -2.9933966  -2.2950215
H    2.6513952  -1.7164755  -2.2677510
O   -0.7904040   0.2777169  -2.4142100
H   -1.4882896  -0.3191832  -2.1449198
H   -0.8085372   0.9778397  -1.7620210
O   -2.8584917  -1.2265241  -1.0702371
H   -3.5157772  -1.7088717  -1.5714036
H   -2.3470158  -1.9049969  -0.6298756
O   -3.2482385  -1.2643346   3.6319753
H   -2.7613803  -2.0867761   3.5828788
H   -3.9756170  -1.4511363   4.2251673
O   -0.8631667   3.0057970   3.5690261
H   -0.9451830   3.7302680   4.1889183
H   -1.5265662   3.1839103   2.9026719
O   -0.3068101  -0.0950438   1.4474704
H   -0.6043453   0.0867366   2.3588508
H   -0.7052412  -0.9158785   1.1015388
H   -0.4863296   0.6618331   0.8583220
61
   Energy =    -1129.8700369064  kJ/mol
O   -0.2893132   0.4148624  -2.5849915
H    0.5933155   0.6595320  -2.3075847
H   -0.7740268   1.2399256  -2.5982070
O   -1.2294181  -3.4148896  -0.4360614
H   -0.5582076  -3.9237042  -0.8904131
H   -0.8764626  -3.2836226   0.4437355
O   -2.8860224  -2.0983809   2.5272445
H   -2.0505620  -2.5621080   2.5802953
H   -2.6494881  -1.2058563   2.2756445
O    2.2042331   1.0782512  -1.6163155
H    2.6710764   0.2520537  -1.4925973
H    2.8442282   1.6555177  -2.0322735
O   -4.1341553   0.7368940  -2.3547995
H   -4.6166403   0.4918012  -1.5655030
H   -3.9175065  -0.0966324  -2.7721102
O   -2.6801275   0.2563183   0.9982829
H   -2.1988318   1.0834013   1.0100887
H   -3.5882019   0.5094704   0.8334610
O   -0.0964737  -2.6551117   1.8977446
H    0.1378446  -1.7634952   1.6409057
H    0.7348304  -3.1291787   1.9044576
O   -2.0881826   2.4351333  -2.1533012
H   -2.8745182   1.8932559  -2.2157236
H   -2.2745028   3.1930537  -2.7070997
O    1.3876641  -3.0537762  -3.3097805
H    0.5774184  -2.6810900  -3.6568513
H    1.9616896  -3.1313599  -4.0715723
O    0.3886552  -0.2849319   0.5590115
H    0.3668678   0.6717463   0.5709881
H    1.0945774  -0.5012510  -0.0498655
O    2.3225699  -3.7980148   0.6882820
H    3.0839266  -4.2493302   1.0522898
H    1.9700341  -4.4070544   0.0397139
O   -3.8740975  -3.5554198  -1.4331379
H   -3.0296871  -3.7630588  -1.0335026
H   -4.4158497  -3.2515287  -0.7051227
O   -5.0325576  -2.5124000   0.9537074
H   -5.7022544  -3.0305936   1.3996142
H   -4.2925467  -2.5035319   1.5604665
O    2.3127117  -1.5533989  -1.0856302
H    2.0175240  -2.0319864  -1.8600136
H    2.5446576  -2.2356491  -0.4558787
O    0.8875997  -4.9017508  -1.4491220
H    1.1207566  -4.4464605  -2.2579482
H    0.7241932  -5.8047611  -1.7206400
O   -0.7304730  -1.7863470  -4.2597125
H   -1.6498172  -1.9729345  -4.0703907
H   -0.5914163  -0.9008039  -3.9245587
O   -3.4795420  -1.8232331  -3.4773778
H   -4.0806615  -2.0933082  -4.1713274
H   -3.6495727  -2.4348011  -2.7611897
O   -5.2834275   0.1228726   0.2213834
H   -5.3899761  -0.7908611   0.4851814
H   -6.0905650   0.5506518   0.5066642
O   -1.0397628   2.3672616   0.4384929
H   -0.9216544   3.2097501   0.8768020
H   -1.3687126   2.5933390  -0.4312957
O   -1.8303406  -1.0026003  -1.0673291
H   -1.5394790  -1.9090785  -0.8531269
H   -2.1260434  -0.5270220  -0.2682229
H   -1.1322320  -0.5078052  -1.5363791
61
   Energy =    -1129.4973486760  kJ/mol
O   -2.1987261  -1.2219962   0.8578864
H   -2.4206697  -1.5727592  -0.0044114
H   -2.8948728  -0.5933224   1.0476238
O    1.8419930  -2.4825542   2.2301817
H    2.1399616  -3.3627029   2.0012621
H    0.8871249  -2.5462218   2.2351467
O    3.2121831  -0.2682857   1.2196287
H    2.7666730  -1.0839420   1.4478322
H    3.0523676  -0.1617806   0.2820963
O   -2.5698241  -2.1780509  -1.5200417
H   -2.1207756  -3.0231419  -1.5253141
H   -2.0368553  -1.6196124  -2.0856759
O   -1.8669474   1.2189265   3.4594174
H   -1.5919757   0.4267602   3.9206272
H   -1.1040812   1.7955260   3.4970918
O   -2.3386504   1.9869161  -0.8354690
H   -2.8638770   2.6235933  -1.3198556
H   -2.9108184   1.6935025  -0.1266788
O    1.4353465  -1.0276477  -1.0966715
H    0.8095723  -0.7771350  -1.7760104
H    1.5148565  -1.9774997  -1.1821736
O   -3.6013686   1.0474893   1.4483697
H   -4.5029128   1.1947772   1.7336336
H   -3.0715265   1.2284699   2.2244912
O   -0.6764798  -5.3560876   1.4867846
H   -1.1721800  -6.0871618   1.8551094
H   -0.9027963  -4.6093746   2.0409072
O   -0.9079867   0.0030986  -2.4535372
H   -1.3734364   0.6634752  -1.9405940
H   -0.8998733   0.3529653  -3.3442553
O    1.6922955  -3.7968800  -1.3407595
H    1.9590395  -4.2647872  -0.5497085
H    2.2916838  -4.1095806  -2.0181096
O    1.7211729  -1.0070238   4.6634342
H    1.9681390  -1.6268353   3.9773638
H    2.0610467  -0.1653951   4.3601221
O    2.6681699   1.3458548   3.3174273
H    3.5129407   1.6890599   3.6079852
H    2.8596574   0.9069594   2.4888413
O   -1.1090629  -4.4907013  -1.2733723
H   -0.1807882  -4.3350875  -1.4464090
H   -1.1306578  -4.8526492  -0.3877207
O    2.0088852  -5.0746232   1.0990639
H    1.1275070  -5.3893623   1.2989714
H    2.5802619  -5.8141043   1.3053347
O   -0.9131576  -2.9057157   2.5589264
H   -1.0092921  -2.5316051   3.4345123
H   -1.5178754  -2.4015588   2.0148735
O   -0.9384733  -1.1587578   4.7160464
H   -1.2445385  -1.2957955   5.6123700
H    0.0095330  -1.0575400   4.7990545
O    0.4109535   2.9132675   3.2019910
H    1.2518065   2.4652315   3.2918868
H    0.5202385   3.7288936   3.6905214
O    0.0377008   2.3609434   0.5420749
H   -0.8115387   2.5612467   0.1489819
H    0.0203614   2.8047039   1.3897938
O    0.0842815  -0.1406253   0.8683483
H   -0.8124084  -0.5248578   0.8460276
H    0.6563081  -0.5354475   0.1834493
H    0.0554898   0.8315160   0.7889891
61
   Energy =    -1129.4453222793  kJ/mol
O   -1.5278242  -1.6265123   1.7743307
H   -2.3103355  -1.9982794   1.3677394
H   -1.8437245  -1.2335543   2.5877447
O    2.0380708   0.0258509  -0.9626870
H    1.6158936  -0.5749643  -0.3489780
H    2.2084641  -0.5057175  -1.7400237
O    0.8245809   2.5329762  -1.5567007
H    1.0881976   1.6198142  -1.4449302
H   -0.1240658   2.4958129  -1.6772813
O   -3.5236630  -2.3717382   0.1021504
H   -3.0123801  -2.8003602  -0.5839431
H   -4.2859631  -2.9376956   0.2223253
O    0.2289531   1.1126898   3.8433332
H    0.3344664   1.9600798   3.4113049
H    0.9702462   0.5920494   3.5346756
O   -3.8057086   1.5244814   2.2469914
H   -3.3715942   1.0335263   2.9443858
H   -4.5349017   1.9656996   2.6822560
O   -2.0830260   1.8426660  -2.3769897
H   -2.5529480   2.3959030  -3.0006510
H   -2.7409928   1.6048177  -1.7240280
O   -2.1644326   0.0021326   3.8707505
H   -1.3126781   0.4343602   3.9302880
H   -2.3567614  -0.2735342   4.7667800
O    0.9561905  -3.7118199  -1.1840735
H    1.2054020  -3.3071095  -0.3534386
H    1.3045266  -4.6016219  -1.1314843
O   -3.5942635   0.4766706  -0.4323390
H   -3.7198669  -0.4720506  -0.4305385
H   -3.8762303   0.7576838   0.4379355
O   -0.8679370  -0.5284153  -2.2359573
H   -0.0410901  -0.6880261  -2.6905999
H   -1.2445559   0.2298739  -2.6820592
O    3.5532867   1.2529339   1.0557766
H    3.3063529   0.8406752   0.2281790
H    3.1958211   2.1388230   0.9985933
O    2.1167991   3.6873627   0.5000285
H    2.6061439   4.4550969   0.2051095
H    1.6298670   3.4017813  -0.2727532
O   -1.8401723  -3.1483059  -1.7958725
H   -0.9964139  -3.5089909  -1.5241571
H   -1.6273565  -2.2906940  -2.1633811
O    1.5122688  -1.7505545  -3.0395257
H    1.8634220  -1.9830415  -3.8988815
H    1.4226352  -2.5867147  -2.5827399
O    1.1711117  -2.0360474   0.9461540
H    0.3166305  -2.0764445   1.3752009
H    1.7610211  -1.6946764   1.6179605
O    2.4162502  -0.3873463   2.8213630
H    3.0550149  -0.6330629   3.4902833
H    2.8813832   0.2348817   2.2624936
O    0.2514838   3.5991558   2.4523342
H    0.9744252   3.7767167   1.8509365
H    0.1550208   4.4067639   2.9566310
O   -1.6734504   2.5176367   0.7692622
H   -1.0673126   2.9853274   1.3434692
H   -2.4538550   2.3795097   1.3056769
O   -0.7071537   0.2344140   0.2520849
H   -1.0667911  -0.4596833   0.8361016
H   -0.7838417  -0.0179331  -0.6873966
H   -1.1309873   1.0965169   0.4233425
61
   Energy =    -1129.0046802964  kJ/mol
O    1.2720327   0.3908069  -0.8719753
H    1.6516994   0.9945032  -0.2338098
H    1.3837745   0.8307722  -1.7144690
O    0.1164582  -3.6300095  -1.3994184
H   -0.4505146  -3.9980119  -2.0768897
H   -0.2671018  -2.7753519  -1.2037314
O    4.6394151  -4.3675875  -0.9636624
H    4.1913727  -4.1828340  -1.7888747
H    5.1209435  -3.5642786  -0.7669987
O    1.5618624   1.2776495  -3.4033346
H    1.5005472   2.1629056  -3.7616826
H    0.9036029   0.7775224  -3.8854327
O    2.1753307  -0.5781000   2.5913252
H    2.8215281  -1.2640500   2.7579174
H    1.3605015  -1.0514710   2.4245186
O    4.8876700   0.9264671  -0.5276412
H    5.6153802   1.5478547  -0.5405557
H    4.2446647   1.3221872   0.0604074
O    2.9548080  -2.8537602  -2.9170296
H    2.2111919  -3.0154444  -3.4973267
H    3.3381521  -2.0384329  -3.2397368
O    2.7241059   1.5514017   1.1122083
H    2.5851305   0.8389485   1.7358650
H    2.5719810   2.3480517   1.6202024
O   -2.3691100  -1.3050852  -2.9047072
H   -2.1033464  -1.1856158  -1.9931436
H   -3.2322571  -0.8953080  -2.9586618
O    3.9146182  -0.2818090  -3.1211890
H    3.2186596   0.3319242  -3.3553354
H    4.3186402   0.0994964  -2.3419434
O    0.8089519  -2.9650397  -4.7943109
H    0.0163697  -3.4324535  -4.5312728
H    1.0293026  -3.3296693  -5.6512485
O    0.4659253  -4.4754278   1.1206903
H    0.0452125  -5.3044125   1.3479266
H    0.2923029  -4.3665664   0.1858878
O    3.3048706  -4.6618180   1.5001435
H    2.3633909  -4.6426041   1.3295620
H    3.7055588  -4.6904094   0.6315339
O   -0.2169982  -0.3111356  -4.5675542
H   -0.9840460  -0.5246793  -4.0366229
H    0.1779716  -1.1589007  -4.7703951
O   -1.5822777  -3.8439325  -3.6630939
H   -2.0763062  -3.0429941  -3.4890688
H   -2.2358779  -4.4633863  -3.9870305
O   -0.9695067  -1.1777509  -0.5838696
H   -0.3054692  -0.4906642  -0.6369494
H   -1.0276719  -1.3836712   0.3489031
O   -0.2950345  -1.9874276   2.0367976
H   -0.0804049  -2.9031462   1.8600355
H   -0.8378789  -2.0159440   2.8244257
O    4.1722943  -2.5250226   2.7719389
H    4.6646494  -2.7425754   3.5632091
H    3.8726087  -3.3695371   2.4360295
O    4.8245708  -1.6989900   0.2884365
H    4.8388323  -1.8261218   1.2368485
H    5.0899546  -0.7879175   0.1644620
O    2.4593178  -1.8910399  -0.6301031
H    3.3324908  -1.8333221  -0.1983355
H    2.0668022  -1.0065477  -0.7557642
H    2.5125401  -2.3784035  -1.4738031
61
   Energy =    -1128.7534584695  kJ/mol
O   -1.1247619   3.3461883   0.4343138
H   -1.0736148   3.7322668  -0.4398593
H   -0.7600079   4.0148918   1.0136596
O   -2.1560200  -1.0931922   0.6092297
H   -2.7367657  -1.4259845  -0.0747549
H   -2.3827648  -0.1666705   0.6866615
O    0.4645193  -2.0394543   0.6996259
H   -0.4244720  -1.7218040   0.5426413
H    0.9755903  -1.6934863  -0.0317863
O   -0.9846555   4.0119780  -2.2313390
H   -1.6451946   3.4692718  -2.6614662
H   -1.0838781   4.8746507  -2.6335852
O   -0.2182261   2.6543837   3.9378314
H   -1.0676118   2.2139553   3.9173834
H    0.4071224   1.9601238   4.1446977
O    2.4215342   3.9926412   0.7097405
H    1.7795911   4.4197612   1.2765992
H    3.1414220   4.6200909   0.6471329
O    0.5365485  -0.0000443  -1.4819054
H   -0.2300888  -0.1248839  -2.0409524
H    0.9759574   0.7685041  -1.8453672
O    0.2685405   4.6978449   2.3256903
H    0.0884518   5.5249344   2.7721678
H    0.1414037   4.0293119   2.9985582
O   -4.7264817   1.0650859  -1.2336046
H   -4.3943537   1.3008933  -0.3676155
H   -4.2522609   1.6373802  -1.8364686
O    1.4837043   2.5849970  -1.8111053
H    0.7669359   3.1606849  -2.0769585
H    1.8785673   3.0252304  -1.0586898
O   -1.7322705  -0.2874358  -3.1597594
H   -1.5075416  -0.7940134  -3.9399691
H   -2.4191214  -0.7981611  -2.7316859
O   -2.0743037  -1.3017133   3.4480217
H   -2.2415509  -1.4666539   2.5202964
H   -1.1448408  -1.4985341   3.5629630
O    0.7619900  -1.7410631   3.3591114
H    1.0728494  -2.5843654   3.6878344
H    0.8117669  -1.8216391   2.4068084
O   -2.8687333   2.2372098  -3.2117425
H   -2.4570952   1.3842499  -3.3490914
H   -3.3025446   2.4308316  -4.0425070
O   -3.7538705  -1.3459465  -1.7043083
H   -4.3855543  -2.0237755  -1.9438385
H   -4.2848117  -0.5624241  -1.5627269
O   -3.1336996   1.5124798   1.0200186
H   -3.2366239   1.4770411   1.9708088
H   -2.5814630   2.2789189   0.8668616
O   -2.6796649   1.2732140   3.7507602
H   -3.2922612   1.3835344   4.4776759
H   -2.4725686   0.3388895   3.7512021
O    1.7732443   0.6458301   4.2591037
H    2.2754965   0.5362523   5.0663130
H    1.4885735  -0.2390846   4.0316400
O    2.4641771   1.4192213   1.7199491
H    2.4524093   1.3238093   2.6721094
H    2.6892838   2.3377886   1.5736198
O    0.1585173   1.1269817   0.7594269
H    1.0328314   1.2387851   1.1780683
H   -0.2801307   1.9873144   0.6194227
H    0.2261996   0.6237844  -0.0738781
61
   Energy =    -1128.5194960447  kJ/mol
O    1.7403697   2.8285639   0.0072512
H    2.6291286   3.1809830  -0.0346966
H    1.3455777   3.0730253  -0.8295458
O   -0.6427747   0.0206640   2.7554270
H   -1.5964146   0.0957041   2.7272995
H   -0.3261076   0.8620571   2.4273556
O    0.5986221  -2.3243462   1.8547930
H    0.0728574  -1.5535850   2.0677484
H    0.5348744  -2.4028121   0.9031468
O    0.2588432   3.2203003  -2.2544138
H    0.2994407   3.9446141  -2.8785713
H   -0.6413996   3.2332966  -1.9299986
O    4.4316655   2.0332831   2.4696819
H    3.6845832   2.1838026   3.0485284
H    4.6331819   1.1036649   2.5748127
O    4.4114568   1.2899192  -1.8921262
H    5.0782422   1.3625440  -2.5747492
H    4.5691348   2.0419949  -1.3217131
O    0.0805477  -1.0206430  -0.7180059
H    0.3985845  -0.7826622  -1.5886775
H   -0.7903179  -0.6274195  -0.6649059
O    4.4157268   3.2258699   0.1107146
H    4.5286564   2.8121175   0.9662303
H    4.9327658   4.0294973   0.1627224
O   -2.3432502   3.4765979   1.6907706
H   -2.6507301   4.2860508   2.0983161
H   -1.4498051   3.3684554   2.0162123
O    1.5337744   0.5877291  -2.5643205
H    1.1059334   1.4355038  -2.6829859
H    2.4645377   0.7971458  -2.4889838
O   -2.3295531   0.1883854  -0.5766280
H   -2.7278994   0.2142386   0.2931439
H   -2.3249064   1.1006980  -0.8656182
O    1.3048368   0.0139544   4.8076099
H    1.8585229  -0.6997579   4.4915439
H    0.4875636  -0.0819782   4.3190275
O    2.7327932  -2.0622674   3.4544109
H    2.0711133  -2.2139233   2.7798507
H    2.8039150  -2.8991160   3.9131891
O   -2.2522943   3.0428240  -1.0621137
H   -3.0444299   3.3815791  -1.4787880
H   -2.3124251   3.3406184  -0.1546149
O   -3.2635705   0.8466971   2.0721224
H   -3.1849801   1.8004422   2.0788362
H   -4.1237250   0.6741273   2.4544901
O    0.1481151   2.6990662   2.2369418
H    0.7193246   2.9009968   1.4961348
H    0.7127318   2.7828166   3.0050858
O    2.1481055   2.4233186   4.1124318
H    1.9078572   1.5583973   4.4441593
H    2.3205287   2.9421535   4.8978819
O    4.9585662  -0.7571663   2.5245260
H    4.2499705  -1.2889766   2.8863563
H    5.7517974  -1.1059653   2.9306969
O    4.0524307  -0.7752590  -0.0706423
H    4.6362003  -0.7662102   0.6876336
H    4.4598229  -0.1744476  -0.6942677
O    1.8419494   0.2821575   0.5108641
H    1.8225599   1.2212271   0.2463681
H    1.1212088  -0.2205933   0.0866470
H    2.7114540  -0.1203270   0.3260572
61
   Energy =    -1128.3295578799  kJ/mol
O   -4.0789003  -0.5498482   2.5730504
H   -4.8189345  -0.8428314   2.0416733
H   -4.3547471   0.2974222   2.9221818
O    0.1928436  -2.5000457   2.1110186
H   -0.6868779  -2.3930171   2.4722474
H    0.2006178  -3.3894461   1.7578079
O    0.9048223  -0.6361948   0.2249229
H    1.0739487  -1.0791853  -0.6063453
H    0.6125274  -1.3325164   0.8127589
O   -5.8188406  -1.5331061   0.7447293
H   -5.4195286  -2.3790326   0.5427158
H   -6.7575739  -1.7146021   0.7858410
O   -1.8505166   1.5981308   3.8197436
H   -1.5058064   0.9221341   4.4028856
H   -1.0736381   2.0483048   3.4886027
O   -4.2289462   2.6493896   0.5630784
H   -4.4283854   2.5857142   1.4968989
H   -4.7171368   3.4167331   0.2652441
O   -2.3814769  -1.7808006  -0.9266459
H   -1.6168506  -2.0071705  -1.4557532
H   -2.8521084  -1.1324991  -1.4501556
O   -4.3909907   2.0935331   3.3021208
H   -3.4997113   2.1241679   3.6493007
H   -4.9263236   2.5080608   3.9784615
O   -2.6810073  -4.7293257   2.2659911
H   -2.5455954  -4.0464750   2.9226720
H   -3.0594508  -5.4601794   2.7543400
O   -4.2989509   0.1065068  -1.0561279
H   -4.2735861   0.9788838  -0.6634879
H   -4.9822296  -0.3553389  -0.5706591
O    0.0009899  -3.0064551  -1.4750822
H   -0.1302170  -3.7052800  -0.8345514
H    0.2559266  -3.4612863  -2.2775703
O    1.5264154  -0.9564337   4.0465390
H    1.3036370  -1.6573219   3.4341855
H    1.8260200  -0.2378357   3.4900272
O    2.1646898   0.9565064   1.9670711
H    3.0866771   1.1438419   1.7918681
H    1.8785949   0.4366331   1.2162497
O   -4.2698309  -3.6055904   0.1372670
H   -3.8200995  -4.0290477   0.8682095
H   -3.5766079  -3.1487234  -0.3387223
O   -0.3569406  -4.8705533   0.7116915
H    0.0891538  -5.7159899   0.7573873
H   -1.1915643  -5.0152730   1.1570125
O   -2.2229789  -2.3819975   3.5728632
H   -1.7893591  -1.9935309   4.3324149
H   -2.9472601  -1.7870391   3.3797505
O   -0.8324278  -0.6238612   5.2515661
H    0.0607326  -0.6966284   4.9156782
H   -0.7316059  -0.6236658   6.2032416
O    0.2331071   2.8583658   2.3777213
H    0.9922736   2.2944710   2.2309558
H    0.6058540   3.7235224   2.5462894
O   -1.5308340   2.0839138   0.3422121
H   -0.9527719   2.5202859   0.9677318
H   -2.3665514   2.5423106   0.4276524
O   -1.9730098  -0.2868638   1.1060717
H   -1.7796214   0.6298552   0.8332843
H   -2.7756770  -0.3302886   1.6592672
H   -2.0421548  -0.8794242   0.3338821
61
   Energy =    -1127.2155837940  kJ/mol
O   -2.2610672  -0.3708169   1.4184990
H   -2.5198711  -0.7942573   0.6002264
H   -3.0629552   0.0412218   1.7395146
O    1.5751524  -0.7735320   0.6115564
H    0.9507174  -1.2299625   1.1751195
H    2.0133983  -1.4711888   0.1246614
O    1.2252240   3.8464346  -0.4715918
H    1.1087407   3.0954278  -1.0532030
H    0.3348864   4.1220927  -0.2544215
O   -4.2403071  -0.6954634  -0.8589126
H   -3.7397383  -1.4775432  -1.0905014
H   -5.1150597  -0.8572700  -1.2117267
O   -1.4242285   1.8782050   4.1195171
H   -0.8896994   2.6684713   4.0446231
H   -0.7912314   1.1712372   4.2434628
O   -3.7867403   3.1864803   0.7495705
H   -3.9866575   2.6217006   1.4958333
H   -4.5661921   3.7319696   0.6459007
O    0.0928833   1.3041352  -1.4876581
H    0.3604173   0.4374040  -1.7927053
H   -0.8323484   1.3666731  -1.7240616
O   -3.7470843   1.4159520   2.8568904
H   -2.9767337   1.6217916   3.3860796
H   -4.4401510   1.2512749   3.4959455
O   -0.3192555  -3.9897207   0.6512198
H   -0.2494726  -3.4894670   1.4640714
H   -0.5342182  -4.8783370   0.9340684
O   -2.6536009   1.5893804  -1.4755558
H   -3.2205332   0.8208236  -1.4142417
H   -3.0209204   2.2093444  -0.8458160
O    0.2025856  -1.3822886  -2.3983667
H    0.8592088  -1.9813883  -2.0437166
H    0.1992729  -1.5593745  -3.3388352
O    2.5242195   0.7564394   2.7608732
H    2.4660382   1.6721528   2.4889630
H    2.3947672   0.2579490   1.9542750
O    2.2980798   3.5121268   1.9961152
H    3.1562082   3.9348957   2.0231957
H    2.0101052   3.6116292   1.0889101
O   -1.9765478  -2.0951260  -0.7470099
H   -1.6098006  -2.8724655  -0.3261881
H   -1.3067967  -1.8232933  -1.3742193
O    1.7796349  -3.1580269  -0.9620437
H    2.4431092  -3.7952641  -1.2258274
H    1.1636122  -3.6598760  -0.4286445
O   -0.2525414  -1.9581576   2.4091838
H   -1.0660404  -1.4755746   2.2636354
H    0.0949581  -1.6016795   3.2265078
O    0.5643304  -0.1204813   4.3323131
H    0.9084100  -0.2681642   5.2130232
H    1.3044335   0.2375087   3.8424746
O    0.1226688   4.2343869   3.5192923
H    0.9809511   4.0816378   3.1244880
H    0.2573032   4.9786538   4.1056298
O   -1.1766879   3.8175575   1.1664439
H   -0.9769873   4.1817503   2.0286124
H   -2.1317261   3.8428482   1.1106436
O   -0.4277992   1.3634301   0.9910634
H   -0.7115623   2.2843276   1.1447249
H   -1.1584696   0.7362626   1.1490739
H   -0.0525005   1.2525747   0.0971687
61
   Energy =    -1126.5434105981  kJ/mol
O   -3.8858669  -1.0322497   2.6387719
H   -4.2593347  -0.2034896   2.9379871
H   -4.5497645  -1.3974337   2.0541936
O    0.7514409  -1.8648575   2.4151504
H   -0.1585208  -1.9843342   2.6863448
H    0.9745831  -2.6763872   1.9596526
O    1.4532639   0.2096261   0.7793941
H    0.7277686   0.7786932   0.5231315
H    1.0478555  -0.4662945   1.3221893
O   -5.3062771  -2.0819377   0.6114897
H   -4.7551070  -2.8300895   0.3827288
H   -6.2008542  -2.4176461   0.5577963
O   -1.8674273   1.1488479   4.1673430
H   -1.1466805   1.7740039   4.0928087
H   -1.5756935   0.5243579   4.8312367
O   -3.7922731   2.3668430   0.7105463
H   -4.1047941   2.2422512   1.6064586
H   -4.2623461   3.1395179   0.3977266
O   -1.8395838  -1.7207549  -0.9475813
H   -0.9674248  -1.7153585  -1.3414860
H   -2.3445352  -1.1014378  -1.4741947
O   -4.3344307   1.6034393   3.3488913
H   -4.9713637   1.9792100   3.9563153
H   -3.5075209   1.6155175   3.8304777
O   -1.5851637  -4.7362006   2.0487302
H   -1.7735467  -5.5959057   2.4245896
H   -1.6392760  -4.1332153   2.7898994
O   -3.9642991  -0.0604875  -0.9725484
H   -4.6024319  -0.6367196  -0.5523170
H   -4.0325935   0.7641979  -0.4918393
O    0.7889537  -1.9816815  -1.2509485
H    0.9013914  -2.7423950  -0.6812784
H    1.2626955  -1.2780284  -0.8078997
O    1.7110876  -0.6886864   4.7476334
H    1.5912201  -1.2471354   3.9797677
H    2.0269654   0.1421958   4.3930811
O    2.4291805   1.5396982   2.9683092
H    2.2997033   1.1111821   2.1224600
H    3.3220222   1.8820320   2.9296760
O   -3.4223030  -3.8530415  -0.0092501
H   -2.8093727  -3.3125060  -0.5072352
H   -2.8957510  -4.2217502   0.6997268
O    0.8537737  -4.1127129   0.7836524
H    1.4833403  -4.8325144   0.7464633
H    0.0462743  -4.5163854   1.1012127
O   -1.7188632  -2.5377980   3.6813638
H   -2.5463585  -2.0829127   3.5258577
H   -1.4218843  -2.2119666   4.5307687
O   -0.7607543  -0.8926566   5.7428833
H   -0.7752699  -0.9965260   6.6941202
H    0.1651124  -0.7815711   5.5277503
O    0.1017902   2.9210569   3.2580941
H    0.2032121   3.8551793   3.4396989
H    0.9972375   2.5856976   3.2186039
O   -1.0645069   1.8521249   0.9733735
H   -1.8995596   2.2667426   0.7574324
H   -0.7680867   2.3060474   1.7620057
O   -1.7696650  -0.5912731   1.2880530
H   -1.5308548   0.3515504   1.2090653
H   -2.6059222  -0.7053444   1.7777951
H   -1.8097535  -1.0213430   0.4130568
61
   Energy =    -1126.2885085062  kJ/mol
O   -2.7786084   0.4360614   3.3189230
H   -3.1854931  -0.4223022   3.2026990
H   -3.4701000   1.0608222   3.1012891
O    1.9085245   0.2830193   0.2762887
H    2.4175545  -0.2227364   0.9094954
H    1.2114369  -0.3113044  -0.0006580
O    1.2425269   2.4014252  -1.5807015
H    1.7421987   1.6882397  -1.1837812
H    0.3313555   2.2064144  -1.3625531
O   -3.4341095  -2.1242885   2.7690727
H   -2.6244256  -2.5668956   3.0227698
H   -4.1293497  -2.6537371   3.1591706
O   -2.2525195   4.2179063   2.6488383
H   -1.8624036   4.6674468   1.8994558
H   -1.5048833   3.8831866   3.1436657
O   -3.9391497   1.4063277  -0.1670914
H   -4.6383946   1.5518908  -0.8040524
H   -4.2523604   1.8270322   0.6333821
O   -0.3930203  -1.3578699   0.3495699
H   -0.1033544  -2.1975059   0.7058792
H   -1.2991435  -1.5104729   0.0821666
O   -4.2570699   2.5172603   2.3273727
H   -5.0398919   2.8942711   2.7285009
H   -3.5857810   3.1913479   2.4314320
O    0.8519171  -1.3706476   4.5272868
H    1.1697581  -1.6756775   5.3768661
H    0.3965323  -0.5516342   4.7214337
O   -3.0661832  -1.3882102   0.0469397
H   -3.3738013  -1.7074697   0.8950527
H   -3.4445539  -0.5126876  -0.0314639
O    0.8992285  -3.5276700   1.4583666
H    1.2395872  -4.2617716   0.9473851
H    1.6795942  -3.0629594   1.7599036
O    1.7844309   2.7012425   1.8941328
H    1.7256228   1.9087397   1.3609048
H    1.8647097   3.4124634   1.2588601
O    1.6353302   4.6375602  -0.1903477
H    2.3202100   5.2462470  -0.4665566
H    1.6342574   3.9564633  -0.8626252
O   -1.0804695  -3.1599715   3.4816502
H   -0.5051027  -2.5489440   3.9414868
H   -0.5244621  -3.5534217   2.8094122
O    2.6050648  -1.5813043   2.4152253
H    3.5029380  -1.6760684   2.7325495
H    2.0958480  -1.3666453   3.1965518
O   -0.5907539   0.7599496   5.1337041
H   -1.4729322   0.6447437   4.7810848
H   -0.2955435   1.5958679   4.7732286
O    0.0446280   3.1732551   3.8752818
H    0.6745568   2.9961865   3.1769354
H    0.4918622   3.7940812   4.4500929
O   -1.0300639   5.0515853   0.2113172
H   -1.3906941   5.7291088  -0.3603112
H   -0.0834332   5.1079602   0.0826183
O   -1.3399064   2.3443752  -0.1960379
H   -2.2468470   2.1155140  -0.3983558
H   -1.3585745   3.2894280  -0.0464456
O   -0.8221589   0.7259338   1.7273803
H   -0.9717528   1.4355944   1.0745486
H   -1.5988284   0.6070571   2.3060326
H   -0.5738880  -0.1107402   1.2908898
61
   Energy =    -1123.8152518102  kJ/mol
O    1.8477010   2.2524645   0.2412942
H    2.7149316   2.6544152   0.2881765
H    1.4911001   2.5482543  -0.5960799
O   -0.2418832  -1.0343296   2.5025197
H    0.0155824  -0.1351435   2.2999680
H   -1.1908688  -1.0456943   2.3794408
O    0.9929993  -3.1421421   1.0157987
H    0.5746901  -2.4514620   1.5294423
H    1.8331239  -3.2887085   1.4500338
O    0.6419729   2.5693766  -2.1735809
H    0.6061431   3.3254253  -2.7592070
H   -0.2737679   2.3795887  -1.9704782
O    4.0873386   1.2665353   2.5754280
H    3.5002969   1.3885763   3.3213096
H    4.5731764   0.4679669   2.7806146
O    4.9673803   1.1179083  -1.6917906
H    4.1413928   0.9317960  -2.1378377
H    5.6062205   1.2098949  -2.3983830
O    0.7335350  -1.5957381  -1.2494061
H    0.8180158  -2.4028180  -0.7421229
H   -0.1956262  -1.3734648  -1.1936812
O    4.3553832   3.0160289   0.3885857
H    4.5579277   2.5263475   1.1854791
H    4.7490327   2.5014917  -0.3157885
O   -2.2643767   2.1281118   1.5031581
H   -1.4104961   2.1720765   1.9330491
H   -2.7404374   2.8882806   1.8368662
O    2.4816139   0.4761581  -2.6995878
H    2.0431089  -0.3683770  -2.5979758
H    1.7760569   1.1206339  -2.6477063
O   -2.0086503  -0.9336586  -1.0382793
H   -2.3969151  -0.9677998  -0.1642450
H   -2.5954565  -1.4587189  -1.5821741
O    1.2977366  -1.4219936   4.6529459
H    0.5817050  -1.3762351   4.0196560
H    0.9024709  -1.8075675   5.4345782
O    3.1480823  -2.9620338   3.1662958
H    3.2676496  -3.8250935   3.5621279
H    2.5543929  -2.5051144   3.7617863
O   -1.8137861   1.9012379  -1.3548640
H   -1.9743213   2.1252485  -0.4384039
H   -1.9480285   0.9546612  -1.3975584
O   -2.8684779  -0.5307672   1.5948658
H   -3.7135840  -0.7986483   1.9552636
H   -2.8766519   0.4246811   1.6487457
O    0.2486625   1.6842636   2.3262068
H    0.7158780   1.7938104   3.1541926
H    0.8482376   2.0292889   1.6649062
O    1.9434901   1.3368687   4.5592521
H    2.0145741   1.7785324   5.4052612
H    1.7815369   0.4199030   4.7801510
O    5.3257938  -1.2906901   2.6957638
H    6.1382148  -1.5888858   3.1043010
H    4.6795460  -1.9551749   2.9338289
O    4.6044766  -1.0112255   0.0170121
H    5.0262519  -0.3193579  -0.4921795
H    5.0888552  -1.0311314   0.8421378
O    2.2129672  -0.2570163   0.3583173
H    2.1146260   0.7078694   0.2510317
H    1.6373509  -0.7431604  -0.2617758
H    3.1449693  -0.5308505   0.2657292
61
   Energy =    -1123.1952044221  kJ/mol
O    0.3916561   4.9008805  -0.2238973
H    1.1344263   5.2891384   0.2380546
H   -0.3663226   5.4017866   0.0767898
O    1.3836719   1.1261512  -2.6064406
H    1.3830526   2.0810451  -2.5429706
H    2.2494067   0.9092026  -2.9518213
O    0.7672170  -0.7074127  -0.6951108
H    1.0104473   0.0193591  -1.2682539
H    1.0988413  -0.4549675   0.1663694
O    2.8070958   5.4347150   0.8173181
H    3.2526248   6.2538869   1.0325220
H    3.2743372   5.1014742   0.0514936
O   -2.6791022   3.8274142  -0.9743530
H   -2.3567267   3.7892494  -1.8746134
H   -3.0927735   2.9763698  -0.8313469
O   -1.7051256   1.8012716   1.8119376
H   -1.7646229   2.5930740   2.3461289
H   -2.5606871   1.7325330   1.3886874
O    2.1739851   1.2269566   0.8903051
H    2.9664562   1.3742146   0.3744021
H    2.2681585   1.8070258   1.6456212
O   -2.0269419   5.7239566   0.7619581
H   -2.4872836   5.1432311   0.1564049
H   -2.5096100   6.5490875   0.7167731
O    3.9190858  -0.0132209  -2.9014322
H    3.6789044  -0.8941587  -2.6148788
H    4.5091039  -0.1541958  -3.6416051
O    1.8483471   3.3802151   2.5699840
H    2.2549915   4.1290730   2.1344344
H    0.9594152   3.6727377   2.7701886
O    4.3876627   1.6259895  -0.7645862
H    4.3604514   1.0039393  -1.4913353
H    5.2529607   1.5021267  -0.3750112
O   -1.2046421   0.8798935  -3.6972479
H   -0.2657233   0.8237795  -3.5208001
H   -1.6109276   0.3648616  -3.0004513
O   -1.9391211  -0.6327574  -1.3155417
H   -2.2240145  -1.5385185  -1.4350571
H   -1.0583459  -0.7047453  -0.9482488
O    3.7559687   4.3230786  -1.4321490
H    3.0861456   4.2910302  -2.1149089
H    4.0176948   3.4107320  -1.3097788
O    2.9306881  -2.2087618  -1.6998034
H    2.7577622  -3.0875901  -2.0368622
H    2.0930355  -1.9219705  -1.3365676
O    1.1559769   3.8838580  -2.6878023
H    0.4401344   3.8961711  -3.3228371
H    0.8096096   4.3493429  -1.9267473
O   -1.5368873   3.5464043  -3.5515603
H   -1.5218765   2.5969105  -3.6702506
H   -2.0221239   3.8751362  -4.3080865
O   -3.5960303   1.2645863  -0.1239850
H   -3.1128015   0.5375004  -0.5160147
H   -4.5041287   0.9635844  -0.0993562
O   -1.0613717   4.2503232   2.9352636
H   -1.2889531   4.5758782   3.8059369
H   -1.4457617   4.8870107   2.3329974
O    0.0514845   2.3762146   0.1016729
H    0.8850649   1.9294745   0.3419905
H   -0.6617693   2.1581860   0.7308931
H    0.1752931   3.3412128   0.0266031
61
   Energy =    -1123.1588849401  kJ/mol
O    2.3036972   2.3657073   0.0336326
H    3.2165168   2.6413873   0.1149477
H    2.0454621   2.6467035  -0.8439818
O   -0.3055859  -0.1425865   2.2893215
H   -1.2609489  -0.1144141   2.3376854
H   -0.0515807   0.7461543   2.0413851
O    0.7075145  -2.7020524   1.6594847
H    0.7485476  -2.8453288   0.7141597
H    0.3131390  -1.8352147   1.7538865
O    1.1809504   2.7774662  -2.3810209
H    1.2665354   3.4808813  -3.0242422
H    0.2453279   2.7466314  -2.1822472
O    4.4371726   0.8429925   2.6815920
H    3.5527029   0.7401244   3.0322808
H    4.8136009  -0.0360992   2.7183443
O    5.0449869   0.7089167  -1.6142342
H    5.1876897   1.3924771  -0.9598396
H    5.7790348   0.8009413  -2.2213227
O    0.4466705  -1.3201359  -0.9961423
H    0.8572341  -1.0112401  -1.8035284
H   -0.4295192  -0.9354970  -1.0101355
O    4.9492255   2.4221784   0.5926262
H    4.8545858   1.8891638   1.3817967
H    5.5089647   3.1506238   0.8607878
O   -2.0137424   3.1802225   1.0611499
H   -1.1629792   3.1639523   1.4990866
H   -2.3949998   4.0223504   1.3087680
O    2.1661109   0.1250803  -2.6526437
H    1.8611986   1.0274464  -2.7454615
H    3.0997168   0.2060493  -2.4585422
O   -2.1014071  -0.1385710  -1.0371329
H   -2.4930505  -0.0070909  -0.1738951
H   -2.7673537  -0.6147433  -1.5327400
O    1.9916159  -0.0566302   3.9663657
H    1.1510689  -0.1907999   3.5289524
H    2.3119395  -0.9401970   4.1467927
O    2.7237096  -2.7837149   3.4732921
H    2.5863320  -3.5709687   3.9997995
H    2.0793983  -2.8507253   2.7688606
O   -1.3772440   2.5578125  -1.6697249
H   -1.5992257   2.9251755  -0.8143771
H   -1.6650520   1.6463933  -1.6214249
O   -2.9462662   0.6347351   1.4975886
H   -3.8235274   0.5242437   1.8637248
H   -2.8245622   1.5826758   1.4481132
O    0.3917539   2.5255669   1.9928190
H    1.1048969   2.6766889   1.3727863
H    0.7775865   2.7035747   2.8503141
O    1.7838819   2.6520113   4.3477933
H    1.6402575   3.1041339   5.1789421
H    1.9087791   1.7351256   4.5918683
O    5.1471395  -1.9006357   2.5530943
H    5.9002955  -2.3746076   2.9051710
H    4.3867558  -2.3627464   2.9054032
O    4.3165664  -1.4345796  -0.0409289
H    4.8569905  -0.8319784  -0.5514823
H    4.8306249  -1.6088649   0.7472461
O    2.1853888  -0.1791570   0.4520011
H    1.4581632  -0.6080805  -0.0372363
H    3.0302623  -0.6474168   0.3137727
H    2.2611562   0.7652571   0.2184911
61
   Energy =    -1121.4417035045  kJ/mol
O    0.8756973   2.2071022  -0.5255568
H    1.1154516   2.8386039   0.1523626
H    1.0544581   2.6600397  -1.3494156
O    0.3612225  -2.3842081  -1.5125666
H   -0.1997685  -2.7337754  -2.2046238
H   -0.0696811  -1.5741208  -1.2406624
O    5.1355949  -1.6788440  -0.9018160
H    4.5560902  -1.5723095  -1.6559220
H    5.4053190  -0.7881431  -0.6787646
O    1.4419757   2.9169697  -3.1388347
H    1.2028325   2.1279086  -3.6246787
H    1.1751489   3.6389744  -3.7074856
O    1.8077595   1.0179225   2.9652633
H    1.1123276   0.4220053   2.6875794
H    2.5823204   0.4617004   3.0460327
O    4.5131797   3.5298985   0.6482888
H    3.6854975   3.6441677   1.1149106
H    5.0687826   4.2406433   0.9676610
O    2.6235301  -1.1465402  -2.3465740
H    2.2695928  -0.5624909  -3.0169962
H    1.9213860  -1.7754431  -2.1812677
O    1.9492674   3.3654978   1.7239020
H    1.9122219   2.5590108   2.2377674
H    1.5504893   4.0278815   2.2878835
O   -1.9191684  -0.1058608  -2.9285558
H   -2.6448790   0.4684037  -3.1723090
H   -1.8581420  -0.0246754  -1.9769592
O    3.8999763   2.1716021  -1.8418474
H    4.1889314   2.8705901  -1.2555267
H    3.2793642   2.5961949  -2.4338042
O    0.4189939  -1.6255459  -5.7066836
H    0.2786321  -1.8177538  -6.6336172
H   -0.2179825  -2.1737172  -5.2488403
O    1.1196374  -2.9581434   1.1737559
H    2.0740889  -2.8898250   1.1593929
H    0.8714687  -3.0455424   0.2536336
O    3.9556161  -2.7104069   1.2927693
H    4.3781078  -2.3979887   0.4929275
H    4.3542137  -3.5648756   1.4566429
O    0.7733250   0.3942370  -3.8972321
H   -0.1048377   0.2727744  -3.5367765
H    0.7616485  -0.0864357  -4.7246792
O   -1.3789267  -2.6843714  -3.7454372
H   -2.0656581  -3.3438390  -3.8421516
H   -1.8489896  -1.8772578  -3.5369674
O   -0.8514795  -0.0176698  -0.4827138
H   -0.3698188   0.8087989  -0.4543660
H   -0.8979468  -0.2997483   0.4305900
O   -0.1809632  -0.8105439   2.0815483
H    0.2990225  -1.5998108   1.8315028
H   -0.7535633  -1.0936066   2.7941884
O    4.1979666  -0.5747265   3.0080177
H    4.6512039  -0.7644690   3.8292515
H    4.1436583  -1.4202391   2.5630342
O    4.8525877   0.7732140   0.7086688
H    4.8361969   0.5075031   1.6278969
H    4.9468437   1.7251778   0.7357260
O    2.5325055   0.2423187  -0.2367706
H    3.4185199   0.4913596   0.0874866
H    1.9674461   1.0277989  -0.3629222
H    2.5901476  -0.2878732  -1.0539362
61
   Energy =    -1121.0872561641  kJ/mol
O    1.0979783   4.6168679  -0.9815627
H    0.6213264   5.0058766  -0.2485372
H    2.0204648   4.7108655  -0.7448469
O    1.2828247  -0.9813209  -2.3178065
H    1.8122721  -1.1913419  -3.0868499
H    0.5226707  -0.5180408  -2.6690738
O   -0.3445271  -1.5655269   0.0240041
H   -0.1286089  -0.7936426   0.5469048
H    0.3397459  -1.6018525  -0.6440543
O    3.8281889   4.2792861  -0.5644405
H    4.1642703   3.7460747  -1.2845697
H    4.4995474   4.9472687  -0.4268602
O   -2.4478377   3.5945365  -0.6653375
H   -2.8445512   2.8502412  -0.2131271
H   -1.9312252   4.0367835   0.0079978
O    0.6876285   3.0407709   2.6953141
H    1.5491423   2.8663625   2.3168607
H    0.8331549   3.0240341   3.6410377
O    2.7271936   0.8577543  -0.9774162
H    3.3421932   1.2869314  -1.5719192
H    2.4448720   0.0742429  -1.4488561
O   -0.5872794   4.9462138   1.1661627
H   -0.8916600   5.7320392   1.6196847
H   -0.1780552   4.4173929   1.8508051
O    2.6315574   2.5183624  -4.6772857
H    2.9208741   2.9564705  -5.4774159
H    1.8718831   3.0235999  -4.3883546
O    2.9614464   2.4383583   1.4321021
H    3.3632371   3.0982472   0.8673347
H    2.9595378   1.6399632   0.9044537
O    5.5035675   0.2567044  -3.6054209
H    6.2796422  -0.1639985  -3.9749725
H    4.7717143  -0.1160690  -4.0966257
O   -1.0287763   0.1502059  -3.1993780
H   -1.2215470   1.0873520  -3.2205408
H   -1.7182232  -0.2242592  -2.6513906
O   -2.6973191  -0.9286667  -1.1043236
H   -3.2687355  -1.6790866  -1.2662020
H   -1.9211698  -1.3034121  -0.6883795
O    4.2887662   2.4340268  -2.5059662
H    5.0243854   1.8796493  -2.7655450
H    3.7946348   2.5709034  -3.3140195
O    2.9212208  -0.2896148  -4.6621487
H    2.6421633   0.6210675  -4.7550780
H    2.7331883  -0.6861561  -5.5125897
O    0.6788158   4.1089432  -3.8270173
H    0.8545071   4.5632767  -3.0032668
H   -0.1885339   3.7225378  -3.7076579
O   -1.7538490   2.9212628  -3.2071788
H   -1.9955357   3.2044001  -2.3255485
H   -2.5066676   3.1560259  -3.7493980
O   -3.2792978   1.1540047   0.5550568
H   -3.2596813   0.3972235  -0.0303906
H   -4.0431964   1.0065115   1.1123322
O   -0.6102850   1.2073116   1.1152816
H   -0.3363441   1.7475241   1.8562122
H   -1.5665002   1.2411338   1.1342510
O    0.5745098   2.1098309  -0.9765174
H    1.4100957   1.6095430  -1.0372928
H    0.0409323   1.8174494  -0.2136323
H    0.7383284   3.0713256  -0.9469014
61
   Energy =    -1120.3277133139  kJ/mol
O    1.2966845   1.9999383   0.2871625
H    1.9535401   2.3996171   0.8569422
H    0.9504665   2.7285142  -0.2277759
O    0.2955773  -2.3658123  -0.2861290
H   -0.4819237  -2.4787109  -0.8325697
H    0.2000503  -1.4906785   0.0891931
O    2.8538239  -3.0767141  -1.1365954
H    3.1911279  -2.7785287  -1.9810850
H    1.9590275  -2.7389990  -1.1028429
O    0.2153667   3.7143141  -1.4893833
H   -0.5626448   3.2373924  -1.7776455
H   -0.0781337   4.6208513  -1.4005066
O    2.8506600   0.1283591   2.1511459
H    2.2154539  -0.1635305   2.8047244
H    3.2566519  -0.6782110   1.8341814
O    4.6123074   2.8793134  -0.9057557
H    4.3741079   2.9465565   0.0186850
H    5.2914030   3.5425492  -1.0274056
O    1.7607669   0.2187163  -3.4767115
H    1.9488207   1.1523402  -3.5706982
H    0.8237730   0.1434321  -3.6562277
O    3.5925415   2.6466259   1.6998499
H    3.6043892   1.7508458   2.0364342
H    3.8311087   3.1886007   2.4516479
O   -2.6759805   0.2586059  -0.2219123
H   -3.4669912   0.4244306   0.2905870
H   -1.9737881   0.2178567   0.4270227
O    2.4709719   2.8221323  -2.9935502
H    3.1885284   2.8957692  -2.3646292
H    1.7401706   3.2798086  -2.5784441
O   -1.0432686  -0.0595608  -3.7995989
H   -1.3648824  -0.2183548  -4.6868420
H   -1.3980686  -0.7826500  -3.2827719
O    1.1598187  -3.5161298   2.0680417
H    0.9345172  -4.4266473   2.2579057
H    0.7696530  -3.3461372   1.2108810
O    3.7457265  -2.3839196   1.3539007
H    3.5742143  -2.5777207   0.4325561
H    3.1388932  -2.9466540   1.8344573
O   -1.8433711   2.1763678  -2.2040118
H   -1.6131704   1.5349737  -2.8759289
H   -2.1978536   1.6538081  -1.4848979
O   -2.0491029  -1.8388101  -1.8726413
H   -2.7384996  -2.4714519  -2.0735088
H   -2.4666517  -1.2064132  -1.2881942
O   -0.3568719  -0.0274751   1.0762752
H    0.2081953   0.7360861   0.9599799
H   -0.1797747  -0.3232875   1.9690142
O    0.6113763  -1.1783602   3.4285955
H    0.7373437  -2.0852250   3.1500643
H    0.2669604  -1.2464354   4.3188734
O    6.0132476  -0.8781286   1.3305360
H    6.8967632  -1.2451823   1.3076643
H    5.4487975  -1.6238495   1.5333847
O    4.8983870   0.0984259  -0.9802522
H    5.3358771  -0.2276285  -0.1940321
H    5.0835752   1.0373209  -0.9859853
O    2.3838976   0.0661793  -1.0606589
H    3.3556769   0.0299941  -0.9799047
H    2.0154444   0.8252393  -0.5704998
H    2.1061372   0.0795939  -1.9959956
61
   Energy =    -1120.0755912942  kJ/mol
O   -4.0982652  -0.6101184   1.8664314
H   -4.7561817  -0.9685941   1.2710388
H   -4.4770922   0.2126319   2.1753382
O    0.2128436  -0.9041804   2.8203170
H   -0.6528459  -1.3074935   2.8817297
H    0.5301101  -1.1482060   1.9510387
O    0.8417497  -1.8445660   0.0873504
H    0.3182258  -1.5213279  -0.6456510
H    1.7425144  -1.8280561  -0.2354524
O   -5.5292685  -1.6701320  -0.1245055
H   -5.1546738  -2.5506904  -0.1366334
H   -6.4715561  -1.8089369  -0.2176638
O   -2.6784210   1.7837213   4.5172935
H   -2.6126642   1.0049638   5.0696195
H   -1.8291413   1.8399931   4.0797906
O   -3.8220485   2.6664225   0.2569598
H   -4.2163972   2.5574643   1.1221006
H   -4.1991007   3.4797872  -0.0778846
O   -1.4994575  -1.3636396  -1.5860154
H   -1.7790097  -2.2694803  -1.7169909
H   -2.1860599  -0.8388191  -1.9971015
O   -4.6663618   1.8773987   2.7843649
H   -3.9871365   1.9158753   3.4574353
H   -5.4598408   2.1783009   3.2267451
O   -2.4694301  -4.4211751   2.2250724
H   -2.4238135  -3.6902206   2.8410886
H   -2.5958652  -5.1926336   2.7770843
O   -3.8138988   0.2017788  -1.5071233
H   -3.9333045   1.0361504  -1.0538931
H   -4.5218821  -0.3526284  -1.1796427
O   -2.0600498  -4.0265544  -1.7058280
H   -1.3938216  -4.3486623  -1.0990020
H   -1.9470687  -4.5607179  -2.4918025
O    0.6676689  -0.5722829   5.5983647
H    0.7925753  -0.8473107   4.6902847
H    1.0757265   0.2920734   5.6455712
O    1.7167438   2.1764320   5.2957591
H    1.4837526   2.8015848   5.9818716
H    2.6599024   2.2888926   5.1789011
O   -4.2828384  -3.9968561   0.0154661
H   -3.8054572  -4.1516858   0.8303196
H   -3.6265517  -4.1085617  -0.6720373
O   -0.3934544  -4.4750335   0.2945725
H    0.1220811  -3.6732661   0.3796804
H   -0.9658241  -4.4748074   1.0615432
O   -2.2984804  -1.9909642   3.4421439
H   -2.3068730  -1.7232948   4.3609115
H   -3.0494248  -1.5418701   3.0545252
O   -2.0169771  -0.6675457   5.8560280
H   -1.0627122  -0.6164283   5.9071817
H   -2.2905278  -0.9317146   6.7342285
O   -0.2330953   1.7925350   3.1826311
H   -0.0127041   0.8705044   3.0517163
H    0.4617933   2.1272312   3.7491641
O   -1.1209887   2.1010326   0.5987412
H   -0.7824949   2.3280328   1.4646189
H   -1.9459644   2.5812043   0.5301746
O   -1.8434848  -0.2991080   0.7103772
H   -1.5584937   0.6334148   0.6734062
H   -2.7484397  -0.3793964   1.0664614
H   -1.7666703  -0.7281678  -0.1626594
61
   Energy =    -1119.7617493922  kJ/mol
O    1.3060557   0.3239242  -1.2002268
H    1.6779456   0.8892505  -0.5235028
H    1.4354199   0.8083854  -2.0153424
O    0.2155925  -3.4467541  -1.6863710
H   -0.3385749  -4.0018500  -2.2346578
H   -0.2885809  -2.6411892  -1.5735633
O    4.5790558  -4.5123103  -1.3298001
H    4.1126107  -4.3050277  -2.1393149
H    5.0903490  -3.7260595  -1.1394314
O    1.6553179   1.2144224  -3.7239016
H    1.6085892   2.0879440  -4.1120096
H    1.0206136   0.6973822  -4.2195538
O    2.2372189  -1.2160992   2.0847781
H    2.9764501  -1.7512035   2.3729652
H    1.6362709  -1.8379404   1.6748682
O    4.9105797   0.7961185  -0.6980589
H    5.5991826   1.4600532  -0.6685983
H    4.2494206   1.1086031  -0.0807477
O    3.0346376  -2.9517819  -3.3017593
H    2.2826720  -3.0956316  -3.8759597
H    3.4307757  -2.1421930  -3.6234606
O    2.7084722   1.1638369   0.9719881
H    2.5528668   0.3507624   1.4521423
H    2.5116264   1.8562921   1.6025503
O   -2.3116315  -1.3038411  -3.4457478
H   -2.0906827  -1.1239671  -2.5321405
H   -3.1743686  -0.9076474  -3.5664392
O    3.9887296  -0.3478757  -3.3765701
H    3.2990979   0.2692649  -3.6202848
H    4.3859794   0.0331266  -2.5937029
O    0.8706550  -3.0817388  -5.0998677
H    0.0793850  -3.5067706  -4.7695782
H    1.0276127  -3.4937536  -5.9492553
O    0.8515999  -3.5264738   1.0362226
H    1.5381401  -4.1663590   1.2234675
H    0.6817039  -3.6240206   0.0994883
O    3.3361766  -5.0421965   1.0415822
H    3.4361115  -5.9745104   1.2330377
H    3.6982673  -4.9377393   0.1619059
O   -0.0614620  -0.3796220  -4.9714851
H   -0.8704013  -0.5631965  -4.4942337
H    0.3185206  -1.2416137  -5.1401112
O   -1.5128208  -3.9090295  -3.9389317
H   -1.9931401  -3.0886243  -3.8290226
H   -2.1623408  -4.5234746  -4.2801533
O   -1.1018123  -1.0843284  -1.0641073
H   -0.4022751  -0.4345227  -0.9989041
H   -1.3421204  -1.2700602  -0.1565794
O   -1.2600140  -1.8359550   1.5768806
H   -0.6897119  -2.6007215   1.6526370
H   -1.9819192  -2.0143741   2.1792681
O    4.4608585  -2.9617177   2.3981949
H    5.0174441  -3.1588803   3.1513155
H    4.1611774  -3.8170464   2.0908590
O    4.9134538  -1.8741258  -0.0773148
H    4.9505114  -2.0638203   0.8599653
H    5.1875277  -0.9599476  -0.1481178
O    2.5271325  -1.9392003  -1.0287997
H    3.4008120  -1.8981813  -0.5961484
H    2.1506183  -1.0475188  -1.1526009
H    2.5723802  -2.4253581  -1.8736600
61
   Energy =    -1119.5153567916  kJ/mol
O    2.0891164   0.7503813   1.5144280
H    2.7229189   0.8450797   0.8036693
H    2.5500086   1.0677561   2.2907673
O   -1.7584904  -1.5424954   0.1369447
H   -1.9055284  -1.5309946  -0.8086233
H   -1.2003773  -0.7828638   0.3022347
O   -0.8669004  -3.8259137   1.4425095
H   -0.6576170  -4.5237553   0.8219704
H   -1.1751918  -3.1033391   0.8959808
O    3.4504527   0.4937451  -0.8259448
H    3.9229261  -0.2934068  -0.5557374
H    4.1114488   1.0335440  -1.2590181
O    0.5926434   0.1861609   4.3894830
H    0.2921697  -0.6157603   4.8166706
H   -0.1968752   0.5602502   3.9988824
O    4.3911035  -1.3062315   3.2989404
H    4.1092749  -0.4518785   3.6252913
H    5.2776738  -1.4138972   3.6428190
O   -1.1982050  -4.2176752  -3.1094876
H   -2.0307725  -4.5877487  -3.4022814
H   -1.3500379  -3.2730522  -3.0874534
O    3.0763257   1.0444102   4.0426910
H    3.3686901   1.7925286   4.5629728
H    2.2127890   0.8299111   4.3950341
O    0.8701711  -0.3999149  -1.6688315
H    1.7486033  -0.0253415  -1.7313047
H    0.4077385   0.1734409  -1.0578728
O    4.3073287  -1.7588479   0.3369953
H    3.6182444  -2.3988668   0.1598235
H    4.3244000  -1.6824897   1.2907926
O    0.1837450  -5.0366603  -0.9230931
H   -0.3425496  -4.8640154  -1.7035154
H    0.6431523  -5.8529422  -1.1192564
O   -3.1511657  -1.1021890   2.6034903
H   -2.8559392  -1.8616341   3.1054223
H   -2.9595588  -1.3269730   1.6932100
O   -1.9651293  -3.4277836   3.8378689
H   -2.5636466  -4.1100055   4.1415163
H   -1.5935275  -3.7775496   3.0282844
O    1.6907608  -2.7889076  -0.4240652
H    1.3264766  -2.1563192  -1.0429191
H    1.2201974  -3.6018878  -0.6070530
O   -1.4476633  -1.4202594  -2.7471979
H   -0.5876411  -1.0016985  -2.7152632
H   -1.9464480  -0.8962002  -3.3736380
O   -0.4379961   0.9211692   0.4981231
H   -1.1355368   1.2308688   1.0755089
H    0.3656654   1.0526726   1.0008021
O   -1.7119840   1.1263979   3.0164175
H   -2.2553420   1.8000156   3.4248934
H   -2.2833627   0.3610400   2.9563775
O    0.0689409  -2.4152541   5.3980921
H   -0.0750839  -2.6276548   6.3200434
H   -0.6580753  -2.8351188   4.9387314
O    2.1968322  -2.9678708   3.6873430
H    3.0072939  -2.4987853   3.8847310
H    1.6498352  -2.8382035   4.4618311
O    1.1596554  -1.6588662   1.7956359
H    1.5408172  -2.1587819   2.5419506
H    1.5401907  -0.7621472   1.7384199
H    1.2641516  -2.1426528   0.9546742
61
   Energy =    -1118.4962220416  kJ/mol
O    0.9828184   3.7205056   1.3149048
H    0.6367428   4.0405767   2.1477537
H    1.8270987   4.1611465   1.2206837
O    0.5865466   0.5606440  -1.4031588
H    0.2322963   1.4449672  -1.3118871
H    0.7966386   0.4811614  -2.3334249
O    1.6593765  -2.1075026   1.3765884
H    2.3775676  -1.6149600   0.9797830
H    1.6744331  -1.8526132   2.2988985
O    3.4981038   4.5709750   0.8718348
H    3.9139283   5.4200293   1.0203207
H    3.6035544   4.4129204  -0.0661152
O   -2.0983394   2.4580542   2.7896544
H   -2.4313676   2.6229451   1.9077505
H   -1.9869926   1.5084274   2.8304229
O    1.9522287   2.3215355   4.5770757
H    1.2542971   2.9671294   4.4677536
H    2.3111173   2.5009688   5.4458990
O    3.2559380   0.2304384   0.3968751
H    3.8048983   0.7971705   0.9384548
H    3.4671279   0.4801696  -0.5025049
O   -0.1559692   3.9642253   3.7709845
H   -0.9263354   3.4527561   3.5244356
H   -0.5091049   4.7156014   4.2469892
O    1.0775188   3.8238997  -3.1313108
H    0.3802919   3.7315533  -2.4823131
H    0.8052892   4.5650233  -3.6721232
O    3.9606974   2.1326045   2.2828329
H    3.9569981   3.0135949   1.9090771
H    3.4191351   2.2030933   3.0687037
O    3.9502340   1.1762990  -2.1769355
H    3.2747987   1.0599649  -2.8448463
H    4.7470831   0.8307600  -2.5787881
O   -3.3507205  -0.4055343   0.0135312
H   -3.9976803  -0.8461148  -0.5370894
H   -2.5521460  -0.9216786  -0.0947505
O   -0.7611205  -1.1613286   0.2836547
H   -0.0636917  -1.7338569   0.6024895
H   -0.3248384  -0.5704541  -0.3298407
O    3.5969316   3.9659649  -1.7142029
H    2.7638399   4.0514325  -2.1773496
H    3.8639029   3.0595628  -1.8659027
O    1.7673551   1.2560799  -3.9101275
H    1.7205363   1.0226366  -4.8370382
H    1.4974166   2.1737233  -3.8798756
O   -0.4533163   3.1349593  -1.0047317
H   -1.3692523   2.9572593  -0.7918110
H   -0.0829267   3.4873521  -0.1957310
O   -2.9421644   2.3460205   0.0323854
H   -3.0915909   1.4039581  -0.0453415
H   -3.7799096   2.7423356  -0.2062955
O   -1.6949527  -0.2935639   2.7234493
H   -2.5285035  -0.7491498   2.8395770
H   -1.4091741  -0.5368181   1.8431032
O    0.8819761  -0.0166518   3.5678325
H    1.1388583   0.6372037   4.2177063
H   -0.0530124  -0.1521627   3.7204254
O    1.0800673   1.1513174   1.3144550
H    1.1435968   2.1219107   1.3925464
H    1.8436466   0.7838453   0.8306200
H    0.9791577   0.7311105   2.1893431
61
   Energy =    -1116.1891113125  kJ/mol
O    0.7619327   2.5252762  -2.4866153
H    1.3551268   3.2267958  -2.2185812
H    0.5687209   2.7122546  -3.4050703
O    0.8039776  -2.1366895  -1.3802805
H    0.5013461  -1.2287993  -1.3793957
H    0.1414702  -2.6099525  -1.8832292
O    3.4362154  -2.6825600  -2.2997450
H    3.6528489  -2.2650774  -3.1331894
H    2.5134006  -2.4719738  -2.1586152
O    0.3055828   2.2609042  -5.1552257
H   -0.4267215   1.6449059  -5.1665260
H    0.0643452   2.9321553  -5.7932521
O    3.2186282   2.2391129   0.3914413
H    3.9288429   1.6033672   0.3061543
H    2.4787400   1.7295062   0.7211649
O    4.3569492   3.2185095  -3.7216596
H    5.0335044   3.8338508  -4.0035805
H    3.9249836   3.6562296  -2.9884079
O    3.5950198  -1.5518955  -5.0227370
H    3.7118137  -0.6117266  -5.1579883
H    4.1605912  -1.9606052  -5.6776695
O    2.8388149   4.0074698  -1.5379644
H    2.8084918   4.8806842  -1.1475435
H    3.0256632   3.4227385  -0.8037790
O   -2.5670448  -0.4483199  -2.4578169
H   -3.4417809  -0.4587044  -2.0697703
H   -2.0022205  -0.1023649  -1.7670638
O    3.0400234   1.1888817  -5.3648833
H    2.1103972   1.3803323  -5.4873289
H    3.4052084   1.9952851  -5.0012834
O    0.9823971  -1.0101245  -4.5448499
H    0.3200089  -1.6514403  -4.2883209
H    1.6953650  -1.5342520  -4.9092924
O    1.8989163  -1.8705420   1.2064015
H    1.4278294  -2.2349184   0.4572965
H    2.8234271  -1.9733823   0.9815572
O    4.5148076  -2.1364570   0.0705680
H    5.0535961  -2.8736637   0.3570722
H    4.2466309  -2.3666167  -0.8187908
O   -1.9659898   0.6756421  -5.0048174
H   -2.7696126   0.9721298  -5.4315921
H   -2.2456366   0.3989830  -4.1324020
O   -1.0862669  -2.6020032  -3.4000374
H   -1.7836485  -1.9931942  -3.1574232
H   -1.5409428  -3.3343169  -3.8157751
O   -0.5081512   0.4837360  -0.9913135
H   -0.2089886   0.5313574  -0.0835221
H   -0.2422417   1.3188369  -1.3756960
O    1.0393336   0.6421983   1.2997922
H    0.7584734   0.8471520   2.1913990
H    1.3812499  -0.2499299   1.3550355
O    5.3360846   0.4261041  -0.1567591
H    6.2099910   0.5939607   0.1953248
H    5.1751279  -0.4983295   0.0313013
O    4.5615106   0.5960780  -2.8175505
H    4.9502750   0.5659361  -1.9435911
H    4.7157519   1.4915006  -3.1180154
O    2.0460669   0.3180250  -2.6455076
H    1.6703782  -0.2147215  -3.3716100
H    3.0087651   0.4354059  -2.7533017
H    1.5910471   1.1774013  -2.5641750
