64
   Energy =    -1202.922030      kJ/mol
O    0.1481799   1.6171623  -3.2501683
H   -0.0745043   2.0650862  -2.4343085
H    1.0434433   1.3065943  -3.1163696
O   -1.3121831   0.1233334   0.1264535
H   -0.5441394  -0.3375702  -0.2104858
H   -1.4310705  -0.2234854   1.0104409
O    2.0718051   1.6754379   0.6362254
H    1.2953255   2.0928487   0.2638022
H    1.7463986   1.2056330   1.4038485
O    0.9376281  -1.2943262  -1.0564734
H    1.4880624  -1.5186224  -0.3064304
H    1.5070810  -0.7766180  -1.6252905
O    2.6219808   0.3335592  -2.8280612
H    3.0082632  -0.2794199  -3.4532762
H    3.3601083   0.6301540  -2.2960362
O   -2.5481981  -3.9367376  -1.4582350
H   -1.6827861  -4.0769664  -1.8419656
H   -3.0842444  -4.6472408  -1.8099319
O   -1.2560199  -3.4409509   1.2399862
H   -1.6935803  -3.6611807   0.4178603
H   -0.4432031  -3.9457674   1.2215341
O    3.9205277  -3.1733192  -2.1917390
H    4.3044459  -2.7053864  -1.4504584
H    3.5392362  -3.9617413  -1.8059170
O   -2.6395226  -1.1035197  -2.1782023
H   -2.7011983  -2.0380123  -1.9812989
H   -2.3340940  -0.7064767  -1.3627751
O    1.2848060   0.0090165   2.9273895
H    0.3919734  -0.3237210   3.0167600
H    1.5051038   0.3407857   3.7975902
O    4.4944371   1.2413951  -0.7647789
H    3.7293289   1.4923085  -0.2475719
H    5.0273277   2.0352862  -0.8049752
O    0.4395644  -2.1837003  -4.5946749
H    0.3879030  -2.8515800  -3.9112139
H    1.3771472  -2.0292072  -4.7083482
O   -1.3878168  -1.0953976   2.8230305
H   -2.1407323  -1.1058722   3.4136740
H   -1.4048949  -1.9525763   2.3978198
O    0.2233129  -3.8749382  -2.2151975
H    0.4634191  -3.0568656  -1.7805051
H    0.9075860  -4.4926478  -1.9581829
O    2.5132323  -2.0683338   1.3070304
H    3.3986473  -1.8291009   1.0337921
H    2.2532223  -1.3737558   1.9118505
O    2.4332646  -5.5066498  -1.1739192
H    2.6481710  -6.4315810  -1.2929522
H    2.1784952  -5.4362930  -0.2541400
O    1.4591479  -4.7226344   1.4482530
H    1.8675359  -3.8601749   1.5205996
H    1.5916940  -5.1233261   2.3071645
O   -0.4512748   2.7666152  -0.6335887
H   -0.9302289   1.9948921  -0.3320962
H   -1.0429719   3.4985943  -0.4605211
O    3.3447368  -1.8372899  -4.6166465
H    3.6396716  -2.3880074  -3.8916811
H    3.9719908  -2.0091534  -5.3186911
O    5.0282356  -1.4998081  -0.0105161
H    5.9353596  -1.6445287   0.2578741
H    4.9942777  -0.5741374  -0.2509986
O   -1.1031559  -0.3776708  -3.9615739
H   -0.4856341  -1.0851201  -4.2268433
H   -1.7173882  -0.6847736  -3.2683264
H   -0.6237334   0.4244098  -3.6804933
64
   Energy =    -1202.597770      kJ/mol
O   -2.0599123   4.7488769  -0.7796855
H   -1.5897209   4.3403012  -0.0531615
H   -2.9836818   4.6671975  -0.5434024
O   -4.5904320   1.6762564  -1.3257416
H   -3.7530449   1.4412103  -0.9265080
H   -5.1470465   0.9109364  -1.1832048
O   -1.6893227   2.3772749   3.6620346
H   -1.5786670   2.7623417   4.5311319
H   -1.4064773   1.4688074   3.7646830
O   -0.2424558  -0.2337436  -2.2657727
H    0.0115001  -1.0502999  -1.8361294
H   -0.8404310  -0.5051735  -2.9619068
O   -0.6317750   3.2292095   1.1251232
H   -0.8409564   3.0120662   2.0333871
H    0.3038757   3.0452184   1.0441527
O   -2.3309894  -0.7327576  -4.2256424
H   -2.4111539  -1.2161384  -5.0476935
H   -2.8894826  -1.2094818  -3.6119074
O   -3.7583474  -1.9238967  -2.0908967
H   -4.5466261  -1.6255621  -1.6376150
H   -3.2928924  -2.4500787  -1.4410234
O    1.0956711  -0.1858545   1.2404750
H    0.5023554  -0.2926133   1.9837315
H    0.9255253  -0.9475987   0.6867175
O   -2.9054962   2.0797133  -3.6921772
H   -3.5658093   1.9538727  -3.0110002
H   -2.6808771   1.1934200  -3.9748108
O   -5.7991512  -0.1387684   2.0926567
H   -5.4434472   0.7390154   2.2298483
H   -6.3663295  -0.2883526   2.8488211
O   -0.8969457  -0.4281373   3.4756312
H   -0.7917626  -1.0957431   4.1531933
H   -1.6384289  -0.7322918   2.9526169
O    0.8491332   2.3664594  -2.2029397
H    1.3093646   2.4429316  -1.3673619
H    0.6153073   1.4404636  -2.2638364
O   -6.0946737  -0.7694250  -0.7118439
H   -6.9893085  -0.9610853  -0.9924612
H   -6.1640517  -0.6320917   0.2327076
O   -1.9855737   1.0344719  -0.2737646
H   -1.4696661   1.7157495   0.1569922
H   -1.3834764   0.6411277  -0.9051206
O   -4.3390663   2.2850311   2.3096529
H   -4.4139699   3.0026781   1.6809849
H   -3.4892666   2.4209007   2.7282589
O    0.4626526  -2.4532877  -0.5641910
H    1.0817235  -3.1618707  -0.7388696
H   -0.3568612  -2.8985325  -0.3497023
O   -2.2114659  -3.3699768   0.0847841
H   -2.5228586  -2.6946387   0.6871166
H   -2.5574895  -4.1876280   0.4419472
O   -4.8124415   4.2175409   0.0344218
H   -4.9141909   3.4355954  -0.5078508
H   -5.5837218   4.7484018  -0.1634789
O    2.0584802   2.3573107   0.4560338
H    1.8956567   1.4618611   0.7518542
H    2.9646926   2.5322152   0.7090927
O   -3.0156946  -1.0179053   1.5544629
H   -3.9136437  -0.7818695   1.7864666
H   -2.7315896  -0.3240398   0.9597476
O   -1.1972974   3.5986664  -2.7803860
H   -0.3715309   3.1286229  -2.5582274
H   -1.8584296   2.9919613  -3.1637902
H   -1.5563397   4.0702492  -2.0052190
64
   Energy =    -1201.761145      kJ/mol
O    0.5519022   3.8372936  -0.7118226
H    1.2136288   3.8637663  -0.0209764
H   -0.2639617   3.6346087  -0.2545085
O   -0.9745372   0.2981879   0.3471556
H   -0.0588304   0.4344667   0.5895611
H   -1.2462233  -0.4650467   0.8565776
O    2.1437759   3.7330584   4.0537035
H    1.2754480   3.3677165   3.8852308
H    1.9723484   4.5640472   4.4963336
O    3.6390909  -0.7273054  -0.8740256
H    4.1581922  -1.2197787  -0.2385297
H    3.0656696  -1.3812633  -1.2732477
O    2.6458578   3.5543996   1.1690504
H    3.5762688   3.5968909   0.9490933
H    2.6145856   3.7194848   2.1111864
O    1.5642459  -2.4275866  -1.9921035
H    1.2560146  -2.7473450  -1.1444011
H    1.5390466  -3.1962047  -2.5617021
O    0.8203439  -3.0162546   0.6766457
H    0.0158722  -2.7775812   1.1367669
H    1.4740583  -3.1091022   1.3693853
O    5.2805851   1.0097717   1.9830362
H    4.9385210   1.1426149   2.8668892
H    5.2517052   0.0618287   1.8548906
O    0.2123717   0.1395616  -2.3346505
H    0.6674674  -0.7022690  -2.3424223
H   -0.2937039   0.1308731  -1.5224539
O   -0.7209005  -0.3704754   4.2967258
H   -0.8818363  -0.4318285   5.2381007
H    0.2310493  -0.4210933   4.2125790
O    4.0133463   1.5936589   4.5936855
H    3.4680996   2.3778581   4.5337779
H    4.5212613   1.7156510   5.3955531
O    3.8494283   1.8784383  -1.9354689
H    4.3714763   2.3820223  -1.3111931
H    3.9171202   0.9740708  -1.6298736
O   -1.5906764  -2.0031464   2.0494954
H   -2.4314545  -2.4477884   2.1554996
H   -1.4414456  -1.5693745   2.8893903
O    1.8132365   0.7680731   0.8712446
H    2.1506289   1.6613271   0.9353919
H    2.4325509   0.3187138   0.2964601
O   -0.3168575   2.4979660   3.3497890
H   -0.5829543   1.6168254   3.6117721
H   -0.8467506   2.6881385   2.5759033
O    5.1059635  -1.8722079   1.3389072
H    5.8915808  -2.4164959   1.2898438
H    4.4871213  -2.3904724   1.8529962
O    2.9031174  -3.0705527   2.8359695
H    2.6324467  -2.2462908   3.2399261
H    2.8841712  -3.7056846   3.5515810
O   -1.8235323   3.0170756   0.7809611
H   -2.7279500   3.2381168   0.5595549
H   -1.7382296   2.0933055   0.5459643
O    5.3608115   3.1957674   0.1941901
H    6.2024537   3.6481733   0.1410982
H    5.5175376   2.4678863   0.7954199
O    2.0987492  -0.3857068   3.5816078
H    2.7091871   0.2029408   4.0251287
H    1.9973483  -0.0110234   2.7068613
O    1.4620742   2.2613581  -2.3738511
H    0.9800338   1.4129372  -2.3760217
H    1.0782697   2.8855178  -1.7294100
H    2.4151455   2.1271932  -2.2131013
64
   Energy =    -1201.393054      kJ/mol
O   -1.4865118   3.2279920  -3.7505221
H   -0.7668978   3.7749531  -3.4361331
H   -2.1986665   3.3902796  -3.1321778
O   -2.2495669   1.4427117  -0.2932246
H   -1.3607990   1.7867416  -0.3803236
H   -2.3481551   1.2677533   0.6424683
O    0.6866126   6.6597612  -0.7381544
H    0.4463289   7.5617013  -0.9493863
H   -0.1267291   6.2612055  -0.4291562
O    2.3409204   0.1893663  -1.1086211
H    3.1275548   0.3945107  -0.6036721
H    1.7310723   0.8967957  -0.9001020
O    0.8098875   4.4941883  -2.7127478
H    0.8881427   5.2960226  -2.1962315
H    1.6768234   4.3726717  -3.0994093
O    0.4889077  -1.9570742  -0.5707838
H    0.8233957  -2.8484856  -0.6675038
H    1.2296779  -1.3968318  -0.8015202
O    0.4053051  -0.2183315   1.9268771
H   -0.4839903   0.0581418   2.1472573
H    0.2935082  -0.8224915   1.1931582
O    4.0985139   3.5016341  -1.0338364
H    3.7912817   4.1871165  -0.4409000
H    4.3260508   2.7714772  -0.4585546
O   -1.4244773  -0.5316014  -2.2712404
H   -0.8187372  -1.1004386  -1.7965252
H   -1.8054420   0.0293890  -1.5959577
O   -1.2956543   3.7803300   2.7487622
H   -1.3609495   4.3973774   3.4773501
H   -0.3564980   3.7075695   2.5798164
O    2.9558893   5.5860640   0.7073327
H    2.2531443   6.0560884   0.2589158
H    3.5165829   6.2754480   1.0626126
O    1.9305790   1.0750577  -3.8625024
H    2.1854777   0.7293925  -3.0072870
H    2.4013768   1.9050417  -3.9354899
O   -2.2002790   1.0134338   2.5982672
H   -2.8743652   0.7542822   3.2261999
H   -1.9916775   1.9181200   2.8303867
O    0.4558482   2.3924409  -0.6927330
H    0.5854749   3.0899107  -1.3350601
H    0.7548360   2.7697902   0.1343493
O   -1.6122382   5.2202177   0.1093509
H   -2.2597025   4.7771704  -0.4386915
H   -1.6267559   4.7372103   0.9353923
O    4.5724080   1.0979159   0.5834607
H    4.1278354   1.0085603   1.4262074
H    5.4302017   0.6966239   0.7213231
O    2.7875686   1.0136115   2.8489917
H    2.0081144   0.5147902   2.6051070
H    2.9550041   0.7670532   3.7584012
O   -3.4931410   3.6583400  -1.6724550
H   -3.2874427   2.8409388  -1.2192501
H   -4.4427232   3.6352302  -1.7891206
O    3.3740900   3.6146135  -3.7614961
H    4.0633102   3.9381156  -4.3413005
H    3.7807746   3.5914072  -2.8955166
O    1.4082795   3.4262994   1.8799545
H    2.0202484   4.1217875   1.6398677
H    1.9607574   2.7384575   2.2507548
O   -0.5206221   0.9792734  -3.9951165
H   -0.9220054   1.8641636  -3.9054149
H    0.4534894   1.0269501  -3.9631904
H   -0.8676119   0.3628059  -3.3229918
64
   Energy =    -1200.575587      kJ/mol
O   -0.5247687   2.7074377   2.7481637
H    0.2299784   3.2556429   2.5344367
H   -0.1564321   1.9738097   3.2400675
O    0.9152969  -0.7782363   1.4375898
H    1.2955171  -0.0007916   1.0291003
H    1.4772434  -1.4982087   1.1517452
O    4.2271001   3.9640122   2.9634566
H    4.6582487   4.3260127   3.7373544
H    4.0792392   3.0436427   3.1800399
O    0.9823916   1.8891373  -2.6066647
H    1.7268730   2.2344700  -3.0989493
H    1.3215548   1.7552643  -1.7218497
O    1.6299768   4.1845545   1.7007401
H    2.4830315   4.2791339   2.1240646
H    1.6274798   4.8520414   1.0149512
O   -0.5275593  -0.5485520  -2.8279355
H   -0.1424819   0.3200298  -2.9425319
H   -1.0604300  -0.6797545  -3.6119546
O    2.2392435  -1.5033430  -1.9845423
H    2.8322787  -0.9130705  -2.4490191
H    1.3682093  -1.2673682  -2.3030805
O    3.8629591   5.2184099  -2.0976183
H    4.2723449   4.7784788  -1.3528262
H    4.4894641   5.8966632  -2.3492434
O   -1.4518986  -0.0178224  -0.1013854
H   -1.2472572  -0.2247223  -1.0130683
H   -0.7299753  -0.3982965   0.3985321
O    4.6830175  -1.0702515   1.7360780
H    5.4380910  -1.5113729   2.1248287
H    4.1436073  -1.7801672   1.3883603
O    4.9123165   3.8037129   0.1041368
H    4.9360092   2.8558264  -0.0254822
H    4.8218303   3.9139654   1.0504496
O   -0.6944152   3.8249793  -1.1660841
H   -0.1895043   3.2595387  -1.7502014
H   -0.1002434   4.5456032  -0.9574878
O    2.7930852  -2.8359711   0.4517323
H    2.6366765  -3.7788843   0.4037503
H    2.6441551  -2.5226857  -0.4401888
O    1.8500460   1.6829307   0.1669191
H    1.8212355   2.4883073   0.6830488
H    2.7829910   1.4906830   0.0746932
O    3.5422459   1.2193144   3.2388189
H    3.8958012   0.4414964   2.8077167
H    2.6914088   0.9402193   3.5765072
O    3.3750881   2.9517248  -3.9225515
H    3.3219818   3.2836092  -4.8185893
H    3.5850329   3.7214025  -3.3939962
O    4.2646395   0.2827589  -3.1394546
H    4.0796530   1.1515154  -3.4956758
H    4.9116954  -0.0890657  -3.7385508
O    0.7340005   0.4222634   4.0564991
H    0.3649750  -0.1003662   4.7682082
H    0.6779134  -0.1455935   3.2882257
O    1.3569182   5.8488087  -0.6649011
H    1.1683342   6.7869634  -0.6772742
H    2.1573357   5.7584627  -1.1816416
O    4.6157173   0.9719099  -0.3263015
H    4.6180422   0.6006907  -1.2083685
H    4.7653314   0.2223194   0.2495291
O   -1.6189972   2.3443092   0.5757012
H   -1.1911376   2.4777274   1.4424891
H   -1.2504869   2.9464169  -0.0979842
H   -1.5585653   1.4132042   0.2900840
64
   Energy =    -1199.666380      kJ/mol
O   -1.3197511   3.7070225   0.6295144
H   -2.2716974   3.6139004   0.6607853
H   -1.0215110   3.4092444   1.4887189
O   -3.1685305   0.5954272  -0.2334561
H   -2.4491217   0.4861446   0.3881221
H   -3.5942613   1.4098658   0.0335539
O   -1.8217665   1.5884190   5.2218682
H   -2.0028753   2.0590163   6.0352494
H   -1.4193836   0.7674232   5.5045433
O    1.4854022  -0.9898539   0.0990626
H    1.1174514  -1.3779161  -0.6945816
H    1.7008720  -1.7389018   0.6543565
O   -0.2671089   2.5332868   2.9733870
H   -0.6884963   2.3128972   3.8038763
H    0.6702430   2.4901781   3.1614410
O    0.0252810  -1.8945554  -2.2454034
H    0.2351553  -2.4220997  -3.0157936
H   -0.5914524  -2.4314125  -1.7481354
O   -1.7298145  -3.2335359  -0.4691721
H   -1.4293538  -3.5997708   0.3623606
H   -2.6109913  -2.9094677  -0.2838118
O    1.8267504  -0.5754323   3.8235001
H    1.8959898  -1.3806437   3.3109656
H    1.1129944  -0.7434571   4.4384564
O   -0.9772759   0.8349274  -2.1848868
H   -1.7791736   0.7141203  -1.6767363
H   -0.6153750  -0.0464540  -2.2745856
O   -4.8919938  -1.3560411   2.7921176
H   -4.9341327  -1.6039319   1.8687403
H   -5.7129394  -1.6776225   3.1642534
O   -0.5587223  -1.0227964   5.5885425
H   -0.5622482  -1.6383330   6.3213137
H   -1.1071338  -1.4386877   4.9236136
O    2.1535160   1.7502424   0.2256919
H    2.3567469   1.9333259   1.1427681
H    2.0740423   0.7974821   0.1834657
O   -4.4496095  -1.9945160  -0.0463283
H   -5.0615868  -2.1876286  -0.7562878
H   -4.1162140  -1.1205330  -0.2484480
O   -0.8771318   0.1064310   1.4561297
H   -0.5808113   0.8717357   1.9484245
H   -0.0864202  -0.2267218   1.0322952
O   -3.9504944   1.4474911   3.1600923
H   -3.2998714   1.4310585   3.8617126
H   -4.2854838   0.5518059   3.1229247
O    1.9388708  -3.0006950   2.1181541
H    1.1445144  -3.5322872   2.1656814
H    2.6544449  -3.6344303   2.1648923
O   -0.7008133  -4.2116960   2.2014341
H   -1.2132557  -3.5424866   2.6546590
H   -1.0335871  -5.0410738   2.5438451
O   -4.1702885   3.1401196   0.8963397
H   -4.9307373   3.7208012   0.8769035
H   -4.2288948   2.6967906   1.7424343
O    2.5959634   2.0493967   3.0989001
H    2.4872858   1.1535757   3.4175616
H    3.3725638   2.3733222   3.5547678
O   -2.0580907  -1.8751108   3.2566615
H   -1.6945146  -1.2237907   2.6571235
H   -3.0061710  -1.7777152   3.1700068
O    0.2012890   2.6375282  -0.9753235
H   -0.4181181   3.0797952  -0.3646515
H    0.9892439   2.3076162  -0.5036554
H   -0.2399950   1.9225938  -1.4716326
64
   Energy =    -1199.525527      kJ/mol
O   -1.1982294   1.2482929   2.4398649
H   -0.5838451   0.5584304   2.6898106
H   -2.0570448   0.8272219   2.4712745
O   -3.0685944  -0.8639302  -0.3643659
H   -3.4624936  -1.5723751  -0.8730902
H   -2.1829183  -1.1710333  -0.1717088
O    0.0872945  -3.3886404   3.9570942
H    0.1826978  -3.7139291   4.8520449
H    0.5555220  -4.0266931   3.4190393
O    1.1824922  -0.6290694  -2.1090424
H    0.5921434  -0.3227820  -2.7971759
H    0.6015456  -0.9683911  -1.4284448
O    0.6791181  -0.8191125   2.8097666
H    0.6308008  -1.6357372   3.3063962
H    1.6152428  -0.6801634   2.6675873
O   -0.9032385   0.2430284  -4.0079936
H   -0.9562747   0.4956039  -4.9295380
H   -1.2545512  -0.6468015  -3.9828251
O   -1.6560090  -2.4282901  -3.4141070
H   -2.4326118  -2.7663346  -2.9686125
H   -0.9957366  -3.1108479  -3.2957583
O    3.1989801  -2.9213899   0.7439689
H    3.0964730  -3.0238795  -0.2019907
H    2.6759126  -3.6292310   1.1197516
O   -1.7998618   1.4892385  -1.5194543
H   -1.5008929   1.2204975  -2.3879283
H   -2.3251045   0.7522955  -1.2081884
O   -3.3202272  -4.8296244   0.4628119
H   -3.7557787  -5.6027011   0.8212789
H   -3.1474838  -4.2770032   1.2247967
O    1.4147194  -5.0104715   1.9461224
H    1.7298973  -5.9134455   1.9800655
H    0.7730637  -5.0071767   1.2361095
O    3.3898014  -0.3347639   1.8794426
H    4.2402702  -0.1664041   2.2846697
H    3.4712841  -1.2126682   1.5072921
O   -4.0015517  -3.2300300  -1.8412153
H   -4.8643052  -3.4058669  -2.2161673
H   -3.9227847  -3.8527803  -1.1188379
O   -0.3075602  -1.6212006   0.1583231
H   -0.3273007  -2.5779481   0.1485336
H    0.0438586  -1.3975897   1.0199229
O   -2.5282321  -3.0915379   2.5665688
H   -1.7304990  -3.1205290   3.0944255
H   -2.8492303  -2.1955301   2.6664752
O    2.8775180  -2.9853128  -2.2414801
H    2.4479971  -2.1315621  -2.2912066
H    3.6973594  -2.8693937  -2.7213489
O    0.4321704  -4.4752022  -2.9159926
H    1.2907580  -4.0697875  -2.7963369
H    0.5798380  -5.1616263  -3.5662751
O   -3.6785119  -0.2974529   2.4092715
H   -4.5589103   0.0208407   2.6078646
H   -3.6756350  -0.4175548   1.4598409
O    1.9818358   1.3102313  -0.0626504
H    2.4768272   0.8246400   0.5969221
H    1.8700965   0.6901518  -0.7829746
O   -0.4579370  -4.5310108  -0.1564591
H   -1.3885781  -4.7391578  -0.0762521
H   -0.2689961  -4.6334512  -1.0890139
O   -0.3103405   2.1369705   0.3248782
H   -0.6763679   1.8033191   1.1656435
H    0.6038404   1.8246051   0.1874492
H   -0.8827401   1.9010925  -0.4293804
64
   Energy =    -1199.330808      kJ/mol
O    2.9296566   5.1990404   1.3917870
H    2.8131370   4.3462046   1.8100519
H    2.0410107   5.4881074   1.1853896
O    0.5537276   4.2862584  -1.7274167
H    0.9230829   3.5189261  -1.2908059
H   -0.1420805   3.9344323  -2.2823228
O    0.1696947   1.8003057   3.5299949
H    0.0808883   2.0472090   4.4503228
H    1.0534687   2.0792484   3.2912779
O    4.1681029   1.0286396  -2.0175875
H    3.9790706   0.0930940  -2.0873907
H    4.0431193   1.3651918  -2.9046968
O    2.6912814   2.4208939   2.2583982
H    2.4523390   2.1987472   1.3587268
H    3.5029393   1.9392108   2.4166512
O    3.5012498   2.4288332  -4.4754782
H    3.7856606   2.4300647  -5.3892398
H    2.6118680   2.0764737  -4.5018231
O    0.9268108   1.3305836  -4.0786534
H    0.1033893   1.7695498  -3.8661990
H    0.8089299   0.4346247  -3.7636723
O    3.2606477  -0.9533091   1.1028641
H    2.3486188  -0.9400423   1.3924823
H    3.2192105  -1.2508454   0.1942353
O    3.3211049   4.6641632  -2.6047047
H    2.3813089   4.6280902  -2.4276919
H    3.4685279   3.9795670  -3.2569667
O   -2.5737276   1.8646370  -0.7340353
H   -3.4880721   1.7127068  -0.4958284
H   -2.2253681   2.3976163  -0.0195915
O    0.4545999  -0.7652208   2.1225448
H    0.3258107  -0.0022796   2.6857369
H    0.1605907  -1.5062368   2.6519833
O    5.5534055   2.4920164  -0.0503626
H    5.5274151   1.9792835   0.7572764
H    5.1803566   1.9124191  -0.7142547
O   -1.4876127   2.8101003  -3.2516710
H   -1.9906912   2.4991418  -2.4992960
H   -2.1477448   3.1356528  -3.8633019
O    1.8491439   1.9803953  -0.4876839
H    2.5701324   1.6490755  -1.0227109
H    1.1789188   1.2993230  -0.5405057
O   -1.2541913   3.2592660   1.3481099
H   -0.8136033   2.8537962   2.0946538
H   -0.8124741   4.1009813   1.2374186
O    3.3000696  -1.7120654  -1.7663965
H    3.7450741  -2.5161570  -2.0333406
H    2.4433783  -1.7603068  -2.1901938
O    0.6320173  -1.4017921  -2.8621776
H    0.0163325  -2.0398632  -3.2222452
H    0.1915295  -1.0550721  -2.0865442
O    0.1681731   5.8403270   0.6698599
H   -0.1977767   6.7175662   0.5585789
H    0.2342729   5.4936578  -0.2196920
O    5.1590774   0.7958277   2.2945286
H    5.7759541   0.3914611   2.9042843
H    4.6435470   0.0645135   1.9550301
O   -0.3223510  -0.0225141  -0.5602913
H   -1.1113720   0.5190058  -0.5529939
H   -0.2181177  -0.3063346   0.3476914
O    4.4976908   4.6711414  -0.4475249
H    4.0527737   4.6695580  -1.3159902
H    3.8772322   4.9054279   0.2682450
H    4.9353402   3.8168674  -0.2718419
64
   Energy =    -1199.301441      kJ/mol
O    0.2360143   4.2988475  -3.2142032
H    1.0313286   4.3964452  -2.6909430
H   -0.4750147   4.5195864  -2.6129018
O   -3.2380705   2.1869974  -1.2777125
H   -2.8001852   2.0312001  -0.4411512
H   -4.1507456   1.9469488  -1.1188034
O    2.9281566   5.8118485   0.7008104
H    1.9785200   5.7183323   0.7735862
H    3.0743264   6.7571812   0.6719723
O    2.0052528  -0.6090854  -1.4489829
H    2.5193076  -0.9125546  -0.7009820
H    1.1982126  -1.1218575  -1.4089541
O    2.6169604   4.1566155  -1.7007535
H    3.4415873   3.7892092  -2.0183291
H    2.8736597   4.7394749  -0.9864485
O   -0.6767280  -1.7438744  -1.3832211
H   -0.7723995  -1.6002827  -0.4419031
H   -1.0132538  -2.6282847  -1.5261195
O   -0.7376409  -0.9739462   1.3528826
H   -1.0075315  -0.0573946   1.2986280
H    0.0252741  -0.9652881   1.9305823
O    4.7474866   1.5547941  -0.0297633
H    4.4243994   0.7346594   0.3428558
H    4.6861047   2.1847155   0.6880686
O   -1.3794204   0.6064370  -2.9162263
H   -2.0263365   1.0735652  -2.3878874
H   -1.1751072  -0.1775829  -2.4068933
O   -0.5244549   3.6177403   3.1573499
H   -0.6952148   3.8199027   4.0770361
H    0.3293846   3.1855462   3.1615514
O    4.3970354   3.6825026   2.0033392
H    4.0203223   4.4779912   1.6276582
H    5.1151775   3.9942548   2.5537334
O    2.5631199   1.0300612  -3.6709694
H    2.4819638   0.3898224  -2.9643159
H    3.3358868   1.5451775  -3.4400197
O   -1.4320876   1.9058635   0.9190089
H   -1.3006877   2.4464652   1.6976842
H   -0.6293130   2.0190335   0.4104847
O    1.1079127   1.9928679  -0.4244591
H    1.4242117   1.1688981  -0.7944322
H    1.6245730   2.6672982  -0.8649782
O    0.1366612   5.2571138   0.7730004
H   -0.5577223   5.1045356   0.1323737
H   -0.1742958   4.8284119   1.5701024
O    3.6605212  -1.0512165   0.8762667
H    4.2656235  -1.7796505   1.0144198
H    3.1032606  -1.0517701   1.6542844
O    1.7390929  -0.6734516   3.0385265
H    1.8072159   0.2807995   3.0137220
H    1.7394957  -0.8895514   3.9708097
O   -1.9172495   4.8411826  -1.3455034
H   -2.4424141   4.0414648  -1.3679710
H   -2.5379958   5.5412114  -1.5467125
O    4.8407931   2.5567335  -2.6704735
H    5.7193357   2.6379438  -3.0411742
H    4.9797595   2.1653803  -1.8082772
O    1.9198132   2.1642833   2.4211793
H    2.7399843   2.6572447   2.4338169
H    1.6912833   2.1031054   1.4938807
O    0.3232524   1.9695530  -4.0234565
H    1.2186359   1.6018580  -3.8998675
H   -0.3513411   1.4132718  -3.5902585
H    0.2734555   2.8933911  -3.7132483
64
   Energy =    -1198.188854      kJ/mol
O    2.9467116   5.4899203   0.7510532
H    2.0167669   5.6817161   0.8705041
H    3.0923280   4.6879911   1.2526074
O   -0.1681725   4.1636515  -1.3227210
H    0.4215099   3.4725688  -1.0218379
H   -0.9528260   3.6993271  -1.6135352
O    1.4854459   1.5837261   3.5738315
H    1.4823638   1.5386649   4.5297663
H    1.3869430   0.6748608   3.2907902
O    4.4247214   1.4689042  -3.8988919
H    3.7032906   1.8787336  -4.3757868
H    5.0531825   1.2251761  -4.5782185
O    3.3716997   2.9471305   1.8805486
H    2.8966502   2.4399729   2.5385535
H    4.1757721   2.4505444   1.7298140
O    2.0069394   2.6155593  -5.0030079
H    1.7816686   2.7480278  -5.9236362
H    1.2448015   2.1719276  -4.6312715
O   -0.1879875   1.4013745  -3.6778786
H   -0.9761834   1.7291941  -3.2452901
H   -0.0742367   0.5169401  -3.3304770
O    3.7915557  -0.6950831   0.8074667
H    3.4903572  -0.5954130  -0.0954157
H    2.9935345  -0.8591915   1.3095442
O    1.9933756   4.8860823  -3.1419251
H    2.0292444   4.1907617  -3.7985025
H    1.2022868   4.6984067  -2.6371404
O   -2.7421622   1.7870095   0.6426711
H   -3.5100560   1.5963815   1.1810495
H   -2.1676240   2.2942299   1.2158067
O    1.2057239  -1.0097754   2.2825809
H    0.8997610  -1.8696478   2.5704306
H    0.5970341  -0.7590343   1.5879754
O    5.1695311   2.9896500  -1.5326359
H    4.9910370   2.3970005  -2.2625383
H    5.3529354   2.4105639  -0.7931270
O   -2.4512572   2.5281538  -2.1425026
H   -2.7218692   2.2667637  -1.2625619
H   -3.2565886   2.8326681  -2.5603105
O    1.7544925   2.2153701  -0.4619726
H    2.2445206   1.5694269  -0.9703830
H    2.3227677   2.4164473   0.2813191
O   -0.6726797   3.0585061   2.1304520
H   -0.3718611   3.9435820   1.9255128
H    0.0473306   2.6695911   2.6266188
O    2.9660806  -0.0199240  -1.8860164
H    3.4096810   0.3213047  -2.6623108
H    2.2017756  -0.4816059  -2.2303114
O    0.3665792  -1.2142894  -2.4111236
H    0.0241094  -0.9482694  -1.5580121
H   -0.0000200  -2.0864840  -2.5551128
O    0.0573945   5.7902206   1.0534947
H   -0.4380395   6.6088020   1.0714068
H   -0.1394842   5.4096556   0.1977726
O    5.6602532   1.4397841   0.8523884
H    6.5164163   1.2012727   1.2072803
H    5.1561282   0.6266705   0.8759605
O   -0.3235464   0.1467491   0.0689314
H    0.2913868   0.8715614  -0.0422240
H   -1.1573377   0.5692481   0.2742063
O    3.8247033   5.0307441  -1.5010192
H    3.1094229   4.9742710  -2.1623590
H    3.4709969   5.2203448  -0.6115649
H    4.3714417   4.2224977  -1.5002442
64
   Energy =    -1197.637892      kJ/mol
O    3.2014937   4.7434399   1.7834574
H    2.9293131   3.9076968   2.1620106
H    2.3823156   5.1749971   1.5414722
O    0.9760736   4.4102665  -1.5786378
H    1.2328658   3.5940158  -1.1501009
H    0.2784665   4.1549733  -2.1819793
O   -0.1760026   1.3695281   3.2693479
H   -0.6451270   1.1656490   4.0781785
H   -0.1323761   0.5360712   2.8010557
O    4.0932786   0.6314841  -1.8101397
H    3.7798619  -0.2553758  -1.9864939
H    4.0636012   1.0696208  -2.6604377
O    2.5220414   2.1045471   2.5329516
H    3.1205276   1.3716849   2.6764034
H    1.6912669   1.8123072   2.9074657
O    3.8065508   2.2817723  -4.1807356
H    4.1569041   2.3045756  -5.0710074
H    2.8790603   2.0746392  -4.2934673
O    1.0770409   1.5496808  -4.0954658
H    0.3117201   2.0826387  -3.8807771
H    0.8352279   0.6637339  -3.8262526
O    2.9921605  -2.0732039   0.9761151
H    3.0266378  -2.1163892   0.0207107
H    2.9632041  -2.9877747   1.2564241
O    3.8431558   4.4344990  -2.2084669
H    2.8980334   4.5391725  -2.1005860
H    3.9342679   3.7701299  -2.8912285
O   -2.6532955   2.5728011  -0.9684270
H   -2.2603938   2.9295050  -0.1720340
H   -3.5821481   2.4811254  -0.7570514
O    0.2837930  -0.9115936   1.5868762
H    1.1450073  -1.2790513   1.3890479
H   -0.0193878  -0.5499033   0.7543422
O    5.5007551   1.7609713   0.3550170
H    5.2528917   1.2260464   1.1088541
H    5.1456162   1.2911728  -0.3993152
O   -1.1388492   3.3340874  -3.3062088
H   -1.6375626   3.8208751  -3.9620853
H   -1.7796201   3.1196599  -2.6285032
O    1.9566280   2.0000936  -0.3383656
H    2.6800689   1.5539086  -0.7781421
H    2.1919766   1.9815180   0.5890595
O   -1.0924514   3.3476825   1.2692641
H   -0.5439085   4.1296045   1.3288459
H   -0.7819390   2.7826901   1.9765243
O    2.9709228  -2.0437660  -1.9595343
H    2.1114810  -1.8792997  -2.3470416
H    3.3579804  -2.7211889  -2.5137327
O    0.4042144  -1.2165023  -3.0028806
H   -0.0240828  -0.7363883  -2.2944293
H   -0.2938788  -1.7431275  -3.3917034
O    0.6285558   5.8125175   0.9330408
H    0.3594426   6.7296694   0.8854836
H    0.6950730   5.5346499   0.0196863
O    4.4648646  -0.0359856   2.4322670
H    4.0481288  -0.7887612   2.0133260
H    4.9946044  -0.4148648   3.1334642
O   -0.5068786   0.5133784  -0.9172268
H   -1.2646916   1.0975408  -0.8991999
H    0.2404142   1.0848503  -0.7416575
O    4.8087165   4.1043454   0.0305003
H    4.4441239   4.2288148  -0.8660293
H    4.1715255   4.3844792   0.7143849
H    5.0973624   3.1828709   0.1710489
64
   Energy =    -1196.792638      kJ/mol
O   -4.1930257   0.6287115   2.1511293
H   -4.6254501  -0.1930825   1.9197962
H   -3.3337131   0.3634677   2.4783585
O   -3.9724892  -1.4461838  -1.2179806
H   -3.7493948  -2.0583892  -1.9188977
H   -3.1273604  -1.1486997  -0.8816598
O   -0.7711521  -2.6643898   3.5056904
H   -0.8308763  -3.1777045   4.3111669
H   -1.4475705  -3.0315066   2.9368894
O   -0.0968950   3.2077318  -2.0642875
H    0.5410458   3.8719557  -2.3244592
H    0.4306993   2.4360316  -1.8594110
O   -1.5050449   0.0317156   2.7492276
H   -0.7849136   0.6531745   2.8543516
H   -1.1726112  -0.7852908   3.1204954
O   -2.1060520   1.9092684  -3.7539090
H   -2.2600780   2.3997132  -4.5611210
H   -1.4569018   2.4276189  -3.2787585
O   -1.4949963  -1.0074928  -3.8185791
H   -1.6441916  -0.0621936  -3.8173535
H   -0.5617598  -1.1030269  -3.6293858
O    2.5464647   0.4449908   1.2971522
H    2.2529125  -0.4501103   1.4658898
H    3.4940440   0.4150253   1.4277161
O   -4.2428883   1.4036644  -1.8537697
H   -3.5793208   1.5939007  -2.5165965
H   -4.2300627   0.4505541  -1.7685205
O   -2.3154454  -4.8456293  -0.9945774
H   -2.2999726  -5.7964141  -1.1023738
H   -2.6407893  -4.5148463  -1.8315871
O    1.4281584  -2.1341033   1.6065024
H    0.8214572  -2.3744246   2.3065099
H    1.0249594  -2.4802878   0.8106141
O   -1.4392774   3.1517957   0.5542821
H   -0.9676299   3.2256024  -0.2751469
H   -0.7867485   2.8235506   1.1725963
O   -3.1007284  -3.3204767  -3.3326118
H   -2.5297730  -2.6143312  -3.6346379
H   -3.6260971  -3.5483713  -4.0993602
O   -1.5522467  -0.3011584  -0.1597119
H   -0.7732521   0.1497659  -0.4848057
H   -1.5017777  -0.2109665   0.7916921
O   -2.7186942  -3.4273651   1.5715884
H   -3.5828901  -3.0175963   1.5383299
H   -2.6763746  -3.9620524   0.7790168
O    1.0363350   0.7739275  -1.1878220
H    1.6261675   0.6612646  -0.4426670
H    1.2542405   0.0521044  -1.7771775
O    1.3024534  -1.5304881  -2.9410960
H    0.9386797  -2.1528316  -2.3116451
H    1.9726997  -2.0276282  -3.4095754
O   -5.3275815  -1.9101971   1.2751593
H   -5.0806866  -1.7787743   0.3599423
H   -6.2546274  -2.1454155   1.2418501
O    0.5046467   2.1174135   2.4530300
H    0.8307880   2.6805033   3.1547514
H    1.2781140   1.6448640   2.1459527
O   -0.1366420  -2.8605490  -0.8420290
H   -0.7354487  -3.6058832  -0.8839659
H   -0.6914788  -2.1210391  -0.5947793
O   -3.7323417   2.2908286   0.3959288
H   -3.9186727   1.9437055  -0.4968041
H   -3.9198076   1.6229843   1.0822422
H   -2.8167970   2.6215294   0.4637557
64
   Energy =    -1196.434114      kJ/mol
O    4.2720914   3.6817023  -1.1134019
H    4.3161210   3.0532208  -0.3930384
H    3.5647940   4.2779474  -0.8683031
O    0.3735761   3.3479618  -1.6537035
H    0.7796084   2.5611994  -1.2903937
H   -0.5630904   3.2275946  -1.4987237
O    2.9465627   1.9761112   3.3847724
H    3.4529075   2.3392044   4.1111535
H    2.3882418   2.6982537   3.0973021
O    2.0657359  -1.1436124  -2.6738415
H    1.6448569  -1.8656419  -2.2075954
H    1.4329940  -0.8912271  -3.3459952
O    4.2217409   1.5768178   0.7775244
H    3.9465904   1.6096563   1.6935294
H    4.7597901   0.7877027   0.7170957
O    0.1855108   0.0348319  -4.5517274
H   -0.5264895   0.1095592  -3.9166505
H   -0.2436502  -0.2406498  -5.3615311
O   -1.6051553   0.2630550  -2.3781863
H   -1.9674609   1.0353665  -1.9444573
H   -1.7167496  -0.4433444  -1.7422634
O    3.0666744  -2.0189902   0.8214273
H    2.3320474  -2.4024518   0.3427504
H    2.6841490  -1.7156445   1.6445355
O    1.7851807   2.4256456  -4.0563422
H    1.3092450   1.6413976  -4.3289071
H    1.2398651   2.8106429  -3.3705878
O   -1.2353156   2.6028680   1.6157135
H   -0.9111051   1.7024588   1.6142762
H   -0.4721347   3.1319716   1.8469179
O    1.9870526  -0.7713740   3.2749108
H    1.9138560  -1.1836562   4.1354437
H    2.3138032   0.1092577   3.4581403
O    5.5479053  -0.9066580   0.0679843
H    6.3135072  -1.4408328   0.2786080
H    4.8014966  -1.4387321   0.3429797
O   -2.4243957   2.7340789  -0.9998733
H   -2.1917515   2.7412873  -0.0716083
H   -3.2500001   3.2160592  -1.0437327
O    1.7824149   1.0239523  -0.7180581
H    2.6241935   1.1116734  -0.2713310
H    1.9193607   0.3194038  -1.3510735
O    1.2617719   4.1509905   2.3401691
H    1.5182191   4.5788254   1.5234419
H    0.9969320   4.8694930   2.9141598
O    0.9136887  -3.1075573  -0.8921270
H    0.0077864  -2.8560083  -0.7134781
H    0.8734597  -4.0501780  -1.0524362
O   -1.6901221  -1.9064099  -0.3052822
H   -2.5086281  -2.2130363   0.0844350
H   -1.3033500  -1.3413174   0.3632453
O    1.9597038   5.3228268  -0.2994860
H    1.3629785   4.7904351  -0.8251563
H    1.8645259   6.2076778  -0.6513823
O    4.6616270  -0.0421226  -2.5857390
H    3.8524917  -0.5483092  -2.6559277
H    5.0450806  -0.3174843  -1.7532785
O   -0.0816915  -0.1290705   1.2910280
H    0.5138634   0.1997412   0.6179393
H    0.4908675  -0.3806795   2.0154038
O    4.0616382   2.2767209  -3.1336153
H    4.1384198   2.8538960  -2.3505705
H    4.3167097   1.3585518  -2.9236401
H    3.1652154   2.3167789  -3.5170304
64
   Energy =    -1196.232986      kJ/mol
O   -1.7769549   4.4910188  -0.4773813
H   -2.6990642   4.3438847  -0.2678170
H   -1.3145453   4.3197361   0.3427960
O   -4.4575769   1.6181518  -1.8318418
H   -5.0580048   0.8733196  -1.8555599
H   -3.6898560   1.2921988  -1.3625758
O   -1.7830488   1.7034966   2.1030188
H   -1.1223798   2.3873112   2.2114875
H   -1.4488945   0.9646865   2.6113020
O    0.0794875  -0.2834854  -2.3891075
H   -0.4536730  -0.4463460  -3.1669683
H    0.2748836  -1.1551342  -2.0457418
O    0.0047403   3.9555863   1.7799691
H    0.7797079   3.4634815   1.5095816
H    0.3483326   4.6631237   2.3251170
O   -1.8054168  -0.4965007  -4.5886155
H   -1.7893078  -0.8780389  -5.4661235
H   -2.4338155  -1.0328624  -4.1056222
O   -3.4904962  -1.9411098  -2.8266581
H   -4.3201302  -1.6759109  -2.4301379
H   -3.1013857  -2.5403944  -2.1900246
O    0.8787971  -0.5079315   1.0468425
H    0.8593876  -1.2467761   0.4389090
H    0.2692284  -0.7538661   1.7423951
O   -2.3990633   2.2532044  -3.8153551
H   -3.1632570   2.0748526  -3.2675870
H   -2.1508016   1.3980865  -4.1660556
O   -6.0249963  -0.6211826   1.2406154
H   -6.6805804  -0.8177578   1.9095093
H   -5.6908965   0.2432612   1.4792898
O   -1.1972870  -1.0015052   3.0484151
H   -1.9370178  -1.3028609   2.5213152
H   -1.2742100  -1.4874722   3.8692502
O    1.2006444   2.2471778  -1.9078730
H    0.9543866   1.3390370  -2.0824832
H    1.5270408   2.2382124  -1.0082974
O   -5.9902593  -0.8953339  -1.6411378
H   -6.1614095  -0.8719120  -0.6998566
H   -6.8386380  -1.0998450  -2.0339227
O   -2.0442810   0.7145995  -0.6000624
H   -1.7068848   1.0856400   0.2150106
H   -1.2643179   0.4216722  -1.0709153
O   -4.6824628   1.8251919   1.8145123
H   -4.8002131   2.5845827   1.2441512
H   -3.7399320   1.7912595   1.9767948
O    0.5798195  -2.7030304  -0.9189796
H    1.2108001  -3.4006331  -1.0952330
H   -0.2614431  -3.1534875  -0.8467514
O   -2.1548824  -3.6594319  -0.6993904
H   -2.5072003  -4.5289677  -0.5106288
H   -2.5518452  -3.0915666  -0.0392383
O   -4.6498422   4.0295441  -0.2468724
H   -4.7125806   3.3231463  -0.8894588
H   -5.2844725   4.6811509  -0.5443688
O    2.0299164   2.0797686   0.9045771
H    2.9582843   2.0417312   1.1337876
H    1.7160466   1.1839945   1.0267478
O   -3.2178948  -1.5438512   0.9696245
H   -4.1388574  -1.3344955   1.1240571
H   -2.8955929  -0.8227516   0.4292652
O   -0.7812804   3.5717752  -2.5149124
H   -1.2017554   3.9456734  -1.7176756
H    0.0128128   3.0526800  -2.2865667
H   -1.4146082   3.0410400  -3.0339516
64
   Energy =    -1196.132398      kJ/mol
O    2.5559828  -1.7123150  -4.3569424
H    3.3352659  -1.2122625  -4.1150402
H    2.5125195  -2.4161385  -3.7099534
O    2.8542243   1.3344079  -1.8913478
H    2.9878205   1.9194406  -1.1458681
H    2.4209178   0.5667261  -1.5188410
O    4.9020010  -1.5169852  -0.7075976
H    4.8929304  -0.7977787  -0.0763202
H    4.9804083  -1.0873879  -1.5591548
O    1.4135363  -1.0662229  -0.9315741
H    1.7000854  -1.8755102  -1.3544156
H    1.8247116  -1.0886503  -0.0676973
O    2.0830866  -3.5803238  -2.3106021
H    2.7347496  -3.9826944  -1.7367690
H    1.2778633  -4.0676664  -2.1375012
O   -1.6620503   2.1445654  -1.4983168
H   -2.2981080   2.8475908  -1.6288434
H   -2.1915098   1.3490917  -1.4459179
O    0.4145793   2.3239244   0.6417709
H   -0.2654164   2.2780079  -0.0300540
H    0.1388080   1.6919595   1.3054137
O   -0.6848325  -4.5611858   1.0391440
H   -1.0061293  -5.1604515   1.7125682
H    0.2384977  -4.4313619   1.2546859
O    0.4100861   1.6216706  -3.4612861
H    1.2131123   1.6729119  -2.9432374
H   -0.2878985   1.8382115  -2.8434036
O    4.6718286   0.6422282   1.3164063
H    5.4117842   0.8178613   1.8973278
H    4.3050725   1.5057949   1.1277431
O    4.2177584  -4.2711608  -0.4775323
H    4.9784741  -4.8518119  -0.4802049
H    4.5882585  -3.3905862  -0.5338286
O   -1.3015590  -2.0349618  -3.1199716
H   -1.0957415  -2.8515270  -2.6653160
H   -1.8905105  -1.5713028  -2.5249861
O    3.1739990   2.9873955   0.5369931
H    2.2305462   2.8932118   0.6669066
H    3.3280425   3.9311613   0.5747821
O   -2.9930223  -0.4518599  -1.2605393
H   -3.9169959  -0.6391249  -1.0960531
H   -2.5322498  -0.8544925  -0.5247221
O   -0.2347387   0.2397781   2.6061649
H   -0.7299381   0.2663118   3.4246542
H   -0.6773567  -0.4257016   2.0797836
O   -1.1309869  -1.6849926   0.5501078
H   -0.3574456  -1.5062801   0.0157418
H   -1.0581592  -2.6124656   0.7744766
O    2.3245753  -0.9898014   1.8305331
H    1.6254165  -0.4769774   2.2355514
H    3.0825838  -0.4056206   1.8331885
O    4.8207632  -0.1347984  -3.4052533
H    4.2611920   0.5373775  -3.0167806
H    5.4445128   0.3536004  -3.9421465
O   -0.6230492  -4.5509546  -1.8423990
H   -0.7139943  -4.6926221  -0.9003212
H   -0.9539566  -5.3566407  -2.2389106
O    2.0132069  -3.8428381   1.4316282
H    2.1655383  -2.9310860   1.6793267
H    2.7784788  -4.0800045   0.9082141
O    0.3265207  -0.6809956  -4.3460218
H   -0.3115713  -1.2335362  -3.8564066
H    0.3501665   0.2290710  -3.9947311
H    1.2154833  -1.0833967  -4.3481511
64
   Energy =    -1195.506428      kJ/mol
O   -1.2223385   3.2422674  -2.1824924
H   -1.8622155   3.4529007  -1.5027555
H   -0.3894707   3.5599337  -1.8342532
O   -3.5141850   2.3675197   2.2293432
H   -2.8620967   2.5428215   2.9075035
H   -4.2939904   2.0937001   2.7118136
O    1.9036119   5.5974930   1.0266524
H    0.9898888   5.4825228   1.2869276
H    2.0092406   6.5441838   0.9346181
O    1.9456032  -1.0642071  -1.1486660
H    2.5749729  -1.2344443  -0.4481203
H    1.3456980  -1.8092103  -1.1180840
O    1.3867146   3.7791085  -1.2174014
H    2.2002667   3.5868257  -1.6832464
H    1.6363162   4.4232821  -0.5551397
O   -0.1551462  -3.0830784  -1.0633285
H   -0.2998444  -2.9345089  -0.1290690
H   -0.2817451  -4.0246325  -1.1786533
O   -0.5006717  -2.0857460   1.5871289
H   -1.0060135  -1.2867230   1.4386596
H    0.2194558  -1.8118133   2.1547806
O    4.1234998   1.6758056   0.1243975
H    4.0544627   0.7944099   0.4907671
H    3.9874112   2.2574272   0.8720923
O   -1.7755698  -0.7864117  -1.9399759
H   -1.9903160  -0.4564576  -1.0676998
H   -1.2875938  -1.5934534  -1.7774507
O   -1.1994468   2.9372704   3.8559408
H   -1.1036184   3.1766078   4.7775620
H   -0.3839308   2.4856159   3.6396235
O    3.4980551   3.5612931   2.3313343
H    3.0631821   4.3256840   1.9539176
H    4.2004731   3.9264167   2.8690564
O    1.7192978   0.7186997  -3.3206747
H    1.9135421   0.0468882  -2.6673833
H    2.3859148   1.3905602  -3.1789826
O   -1.9908998   0.3463223   0.7378659
H   -2.5200715   0.9883739   1.2107278
H   -1.1907133   0.8181363   0.5077697
O    0.6014023   1.2691702   0.0202104
H    1.0731486   0.5388799  -0.3797681
H    0.9422724   2.0459788  -0.4227652
O   -0.7767556   4.9417634   1.6766482
H   -1.5062017   4.7665362   1.0824637
H   -0.9318130   4.3636933   2.4234035
O    3.7623548  -1.0957263   1.0993113
H    4.5079392  -1.6781667   1.2432502
H    3.2145488  -1.2114647   1.8754328
O    1.8029228  -1.1416913   3.2611666
H    1.6334145  -0.2007246   3.3023962
H    1.8258921  -1.4213400   4.1761093
O   -3.0616712   4.0555115  -0.0886691
H   -3.3906958   3.4900383   0.6097821
H   -3.8191570   4.5785747  -0.3503396
O    3.7437932   2.6633481  -2.5070944
H    4.0441748   2.3096673  -1.6701164
H    4.5459534   2.9268179  -2.9576208
O    1.2708424   1.7101191   2.8443534
H    2.0093849   2.3180855   2.8163691
H    1.0405853   1.5703833   1.9260360
O   -0.7133730   1.0555671  -3.1850974
H    0.2531315   0.9401258  -3.2538581
H   -1.1248902   0.3168527  -2.6981269
H   -0.9400050   1.9152524  -2.7828978
64
   Energy =    -1195.388097      kJ/mol
O   -2.3644015   2.4775810   1.5175482
H   -1.7771733   2.5646431   2.2681710
H   -2.7751884   1.6209439   1.6327797
O   -1.1325644  -1.0575498   0.2761883
H   -0.7387875  -1.9258061   0.1929897
H   -0.4919743  -0.5506971   0.7747823
O   -0.3205545   0.9650745   5.8317037
H   -0.7477159   0.2889362   5.3061360
H   -0.8888469   1.0703457   6.5944704
O    3.6306534   1.1926326   0.9003144
H    4.0172872   0.3195782   0.9646686
H    2.6911728   1.0473507   1.0104083
O   -0.3339021   2.6833708   3.4563900
H   -0.2837262   2.2983041   4.3310656
H    0.3395280   3.3633275   3.4549357
O    2.2141562   0.6351071  -2.5182051
H    2.4549030   0.5537073  -3.4408461
H    2.6437265   1.4397378  -2.2285673
O    2.2796737  -1.8215359  -0.8256253
H    3.0348386  -1.7719531  -0.2398620
H    2.3298694  -1.0222129  -1.3494711
O    3.5954722   2.4232692   3.6657168
H    3.2855259   1.7492208   4.2702360
H    3.7121570   1.9640868   2.8342197
O   -0.5796849   0.9385176  -1.7955169
H   -0.7583626   0.1876484  -1.2297244
H    0.3272474   0.8169237  -2.0757668
O    0.1264118  -3.2964244   3.0754871
H    0.1823885  -3.5297398   2.1490521
H   -0.0135631  -4.1299030   3.5244543
O    2.5018019   0.3898210   5.5402191
H    2.9626715   0.3086022   6.3749969
H    1.5999988   0.5980113   5.7836514
O    1.1093386   4.0454020   0.1777007
H    1.9118714   3.7847801  -0.2738173
H    1.3869035   4.2235809   1.0760666
O    0.3346801  -3.6256052   0.2025304
H    1.0498873  -3.1377003  -0.2052425
H    0.1728501  -4.3565772  -0.3935755
O    0.7971964   0.6239119   1.6913010
H    1.1966021  -0.0219203   2.2737331
H    0.4289944   1.2823271   2.2801711
O   -1.3698270  -0.9436337   4.0133570
H   -2.0693746  -0.7483869   3.3901691
H   -0.9749295  -1.7511676   3.6850337
O    3.4528050   3.0258538  -1.2736754
H    3.7300830   2.4638883  -0.5503753
H    4.2363480   3.5250783  -1.5032110
O    4.3559132  -1.6421272   1.2532629
H    3.7844105  -1.7103117   2.0178456
H    5.1226268  -2.1682526   1.4795228
O   -3.3893146  -0.2340804   1.8729874
H   -4.2613164  -0.5420097   1.6267283
H   -2.8082250  -0.6033676   1.2082972
O    1.8414205   4.5446385   2.9316040
H    2.0996058   5.3854740   3.3086812
H    2.5144873   3.9323062   3.2280520
O    2.3016029  -1.3757783   3.2471097
H    1.6392838  -2.0573714   3.3594282
H    2.3582791  -0.9532291   4.1039009
O   -0.9858803   2.9696082  -0.4573236
H   -1.5382297   2.7663749   0.3210027
H   -0.1522871   3.4047314  -0.1966018
H   -0.8167574   2.1700697  -0.9905415
64
   Energy =    -1195.121879      kJ/mol
O    1.7635919   4.0941396   1.4255056
H    1.9209618   3.1512821   1.3796181
H    0.8680818   4.1718965   1.7539363
O   -1.6495104   4.0229618  -0.5938043
H   -1.0552299   3.2930558  -0.7667759
H   -2.4595698   3.7842745  -1.0440080
O   -1.5026298   1.2057579   1.8289315
H   -2.2571809   1.1862450   1.2406092
H   -1.3865420   2.1321536   2.0390884
O    0.2898521   1.9668996  -1.2478371
H    0.9275179   1.7468594  -0.5690029
H   -0.2487521   1.1806204  -1.3345656
O    2.2061578   1.3637776   0.8982344
H    1.8348545   0.5954038   1.3313474
H    2.9725210   1.0294480   0.4326568
O   -0.4105735   4.8091414  -4.7020560
H   -1.2235579   4.3129679  -4.7954344
H   -0.3588818   5.3365708  -5.4989232
O   -2.7443379   2.9997821  -4.6988315
H   -2.2974186   2.1562594  -4.6311282
H   -3.3036988   2.9133307  -5.4705134
O    2.3588747  -0.9734289  -2.1025594
H    2.0023065  -0.8049290  -2.9745216
H    1.6532997  -1.4230219  -1.6379291
O    0.3395478   5.6412534  -1.9932804
H   -0.3864853   5.2084365  -1.5445078
H    0.1753716   5.4827977  -2.9226831
O   -3.6883886   0.9346277  -0.1280721
H   -3.9341261   1.6114206  -0.7584812
H   -4.5199666   0.5458516   0.1424505
O    0.5555842  -0.7320736   2.1178074
H   -0.1760355  -0.1151597   2.1166727
H    0.6274935  -1.0168249   3.0286296
O    3.6649324   3.2637699  -2.0535922
H    3.0467928   3.0161567  -2.7409367
H    3.9475125   2.4317843  -1.6743829
O   -4.0320454   3.1234843  -2.0416411
H   -3.7014032   3.0779534  -2.9385546
H   -4.7996597   3.6922225  -2.0978226
O    1.4211875   2.6764311  -3.8233029
H    0.9625665   2.4472222  -3.0152302
H    0.8854978   3.3656143  -4.2156222
O   -1.4964531  -0.2972142  -1.5987836
H   -1.0744967  -1.0246743  -1.1420496
H   -2.2530884  -0.0793501  -1.0548263
O    1.5025038  -0.0837826  -4.8148642
H    2.0155595  -0.2742345  -5.5999458
H    1.6506438   0.8475319  -4.6518947
O   -1.4091401   0.5287097  -4.3511718
H   -1.4846123   0.1756675  -3.4648782
H   -0.5344195   0.2683361  -4.6391314
O   -1.0446819   4.1802295   2.2271771
H   -1.3660335   4.3262086   1.3376410
H   -1.4627803   4.8653121   2.7484321
O    4.3422861   0.6605348  -0.9430089
H    3.7873131   0.0214527  -1.3895851
H    5.2006789   0.2401978  -0.8947395
O    0.2941220  -2.2066206  -0.3668239
H    0.4146339  -1.8656397   0.5192124
H    0.2774068  -3.1572135  -0.2575308
O    2.3812002   4.9516818  -0.7939265
H    2.1356626   4.6295327   0.0938330
H    2.9006917   4.2851284  -1.2818001
H    1.5946125   5.2285533  -1.3006883
64
   Energy =    -1194.889607      kJ/mol
O    0.9266037   5.6060405  -1.2565888
H    1.4258885   5.3606419  -0.4779069
H    0.0349439   5.7416908  -0.9365997
O   -2.5102887   2.3572003   0.4632043
H   -2.7280500   2.5029282   1.3836361
H   -1.5614046   2.4738683   0.4200915
O    1.6737013   4.9495241   3.6393182
H    0.7875830   5.0618379   3.2957615
H    1.8500122   5.7598590   4.1169406
O    1.4863316   0.0591874  -0.9115125
H    1.8209369  -0.5577432  -0.2609073
H    1.1001870   0.7662203  -0.3949390
O    2.4403521   4.5015441   0.8442103
H    2.3873510   4.6955565   1.7798392
H    3.2903614   4.0754631   0.7356262
O   -0.7254967  -0.3264147  -2.7129870
H    0.1008228  -0.3146175  -2.2303813
H   -0.5851648  -0.9638899  -3.4128324
O   -2.0129933  -0.5800618   0.0300242
H   -1.6888457  -0.6110934  -0.8698739
H   -2.2648348   0.3336369   0.1626209
O    3.6145261   1.0067261   2.0280656
H    3.2121381   1.3443489   2.8280318
H    3.2311996   0.1370884   1.9156267
O   -0.8146716   2.5463818  -3.2081951
H   -1.6207363   2.8903645  -2.8237646
H   -0.8614133   1.6023921  -3.0580289
O   -2.5448037   2.8480324   3.3864643
H   -3.1025449   2.7328368   4.1555586
H   -1.8211560   2.2365169   3.5214976
O    2.2765874   2.2031723   4.3639689
H    2.1189278   3.1383983   4.2361137
H    2.6758990   2.1439176   5.2316615
O    3.0432318   2.2357540  -2.0757514
H    2.6338760   1.4398393  -1.7369315
H    3.6658779   2.4929739  -1.3960448
O   -3.1483293   3.7702802  -1.9251975
H   -3.1414022   3.2373435  -1.1303505
H   -4.0458378   3.7035839  -2.2505917
O    0.4423903   2.3486726   0.5591478
H    1.0849684   3.0525820   0.6454971
H    0.3264678   2.0194189   1.4502174
O   -0.8903527   5.0941218   2.4073783
H   -1.5118175   4.4513963   2.7487532
H   -1.2320615   5.3222337   1.5430571
O    2.3241451  -1.5623047   1.4088199
H    1.4397350  -1.7316317   1.7328544
H    2.7605627  -2.4131161   1.4476924
O   -0.4448461  -1.5558635   2.2273479
H   -0.9469321  -2.2438678   2.6637090
H   -0.9892732  -1.2965715   1.4842341
O   -1.8037269   5.8861994  -0.3228814
H   -2.2385049   6.7329291  -0.4222197
H   -2.3004494   5.2941082  -0.8872803
O    4.7488343   2.8564072   0.2139342
H    4.5195039   2.1716944   0.8419686
H    5.7032711   2.9113922   0.2572749
O   -0.1866004   1.2096942   3.1853673
H    0.6101867   1.3584172   3.6941532
H   -0.1944168   0.2666757   3.0225595
O    1.2769379   3.7573689  -2.8449301
H    1.1385278   4.4964654  -2.2230261
H    1.9895853   3.1652235  -2.5388530
H    0.4489646   3.2648769  -3.0001636
64
   Energy =    -1194.698057      kJ/mol
O   -4.9191432   0.9310997  -0.5048039
H   -5.3063176   0.0569634  -0.4619907
H   -4.2192198   0.9153728   0.1476615
O   -3.8260412  -2.4073509  -2.3741921
H   -3.4567500  -3.2635465  -2.5896088
H   -3.1202100  -1.9499579  -1.9176341
O   -2.2823649  -0.9779368   3.2483999
H   -2.6104803  -1.0832664   4.1412029
H   -2.7622410  -1.6301050   2.7382558
O    0.1247722   0.4709764  -2.9227184
H   -0.4405602  -0.0356597  -2.3399917
H    1.0054249   0.3477564  -2.5689969
O   -2.5853100   0.9003366   1.0766717
H   -2.4799322   0.4145463   1.8944459
H   -1.9329644   1.5987317   1.1270768
O   -0.9858443  -0.5478750  -5.3842964
H   -0.6539829  -0.1902433  -6.2075939
H   -0.5140592  -0.0651273  -4.7058977
O   -0.4743965  -3.1343081  -3.8750471
H    0.3331254  -2.9640807  -3.3905037
H   -0.5998566  -2.3532446  -4.4136108
O    1.7271537   1.0919615   0.9273539
H    2.0930654   0.7185903   0.1257593
H    2.4869747   1.2465030   1.4882819
O   -3.6190419  -0.1192468  -4.1892101
H   -3.7357086  -0.9412561  -3.7132470
H   -2.7968673  -0.2328332  -4.6656325
O   -2.2677161  -4.9645034   0.0404036
H   -2.3234276  -5.8415616   0.4192390
H   -2.3363234  -5.1064114  -0.9035278
O    0.4267842  -1.3395341   2.1606931
H   -0.3910022  -1.1332555   2.6129385
H    0.7451249  -0.4944791   1.8438454
O   -1.5876400   2.6649688  -2.0252997
H   -1.3121721   2.8318748  -1.1241276
H   -0.9398293   2.0469586  -2.3633175
O   -2.4032479  -4.9594203  -2.8558841
H   -2.6307553  -5.6200156  -3.5098761
H   -1.7014083  -4.4515048  -3.2624479
O   -1.6963036  -0.8589074  -1.0923136
H   -1.9833922  -0.3270952  -0.3502845
H   -1.1924949  -1.5699656  -0.6968086
O   -3.5526626  -2.6764730   1.3599172
H   -3.2225827  -3.4654473   0.9304780
H   -4.3436392  -2.4505565   0.8708680
O    2.7054443  -0.0682892  -1.5905594
H    3.5416793   0.1506123  -2.0012228
H    2.6147220  -1.0121431  -1.7200216
O    1.9393639  -2.8297382  -2.0669590
H    1.3383464  -3.0146365  -1.3455424
H    2.5050417  -3.6003964  -2.1110695
O   -5.8597804  -1.8263538  -0.4090120
H   -5.3599352  -2.1026249  -1.1769184
H   -6.7491106  -2.1370979  -0.5774791
O   -0.5276417   2.8947974   0.7032888
H   -0.3756084   3.7258499   1.1528316
H    0.2925483   2.4127319   0.8069823
O   -0.0535100  -3.0714067  -0.0675632
H    0.0956789  -2.6392936   0.7731938
H   -0.6984560  -3.7520116   0.1239383
O   -3.7981175   1.7091882  -2.5505284
H   -3.7124592   0.9967439  -3.2117934
H   -4.2587039   1.3957885  -1.7493877
H   -2.9294204   2.0959950  -2.3315960
64
   Energy =    -1194.601364      kJ/mol
O    4.5413581   2.0280885  -1.2254070
H    5.4854726   2.1845005  -1.2312651
H    4.4282088   1.2662718  -0.6573544
O    3.3448150  -0.1955386   3.2863657
H    4.0030489  -0.5739827   3.8689114
H    2.6418324  -0.8445593   3.2654198
O   -2.1049761   0.4067562  -3.7173257
H   -1.6252157  -0.3565666  -3.3963591
H   -2.4456410   0.1348145  -4.5692919
O    1.1294071  -4.0905701   0.7406556
H    1.5364428  -4.9100422   1.0210815
H    1.7577709  -3.7081134   0.1284979
O    2.0009784  -1.9164632  -3.7720063
H    2.3961336  -2.1968348  -4.5972914
H    2.2348921  -0.9915779  -3.6963579
O    1.1836999  -1.9416887   2.8053719
H    0.2721843  -1.7322814   3.0082000
H    1.1298674  -2.6510981   2.1653004
O   -0.3024485   1.3226760   1.9163396
H    0.4825023   1.6638675   2.3444655
H   -0.6234001   0.6441046   2.5099574
O    2.3688585   0.8633968  -2.9092285
H    3.1726396   1.2734630  -2.5904294
H    1.8425816   0.7238943  -2.1221942
O   -3.6117115   0.8258312  -1.2478348
H   -3.2360890   0.7433558  -2.1241663
H   -4.5392450   1.0052471  -1.4006183
O   -1.5116075  -0.9330012   3.3066923
H   -2.1847078  -1.0475922   3.9772563
H   -1.9753323  -1.0547268   2.4784450
O   -2.3370935  -1.0810040   0.5990250
H   -2.1544244  -1.9173977   0.1713232
H   -2.8232833  -0.5787766  -0.0546097
O   -1.4249320  -3.6207822  -0.5419222
H   -1.9414396  -4.4223454  -0.6229627
H   -0.6325976  -3.8920833  -0.0788313
O    2.9027293  -2.7483617  -1.0510039
H    3.1502928  -1.9160968  -0.6486375
H    2.7007627  -2.5246803  -1.9593140
O   -0.5765661  -1.6383110  -2.4546901
H   -0.8145453  -2.4075909  -1.9375581
H    0.2336360  -1.8889363  -2.8980983
O    2.1455240   3.2818180  -0.0331719
H    2.1965813   2.9948700   0.8783681
H    2.9561979   2.9639700  -0.4302006
O   -1.9238947   2.7624268   0.1224801
H   -2.5202285   2.1439410  -0.2990796
H   -1.5170799   2.2599892   0.8281071
O   -0.0315283   2.4836891  -3.4771923
H   -0.7286172   1.8400366  -3.6022117
H    0.7754707   1.9696423  -3.4961626
O    0.6170732   0.3756860  -0.6719258
H    0.1807388   0.5597461   0.1596904
H    0.0969057  -0.3245184  -1.0656147
O    3.3562356  -0.1021975   0.3314334
H    3.4000215  -0.1935400   1.2830587
H    2.4333636   0.0744313   0.1498825
O    2.2561250   2.4057216   2.7400503
H    2.3919956   3.0439422   3.4400966
H    2.7125361   1.6199653   3.0402622
O    0.0119030   3.5170240  -1.2165331
H   -0.7405095   3.2074314  -0.6778184
H    0.8592959   3.3849379  -0.7510612
H    0.0190976   3.0901323  -2.0939710
64
   Energy =    -1194.536207      kJ/mol
O   -1.2093240   2.3222535  -1.0794355
H   -0.7279836   2.7577383  -0.3762174
H   -1.8949503   1.8282459  -0.6302980
O   -1.0614049  -1.2851477   0.5476494
H   -0.3408304  -0.7061911   0.7955057
H   -0.9957454  -2.0225627   1.1540810
O   -0.4917297   3.8411163   3.5444559
H   -1.0631117   3.0785466   3.4557912
H   -1.0365097   4.5000220   3.9744667
O    3.7786401  -0.2357864  -0.2539432
H    4.4136866  -0.0653663   0.4414158
H    2.9278693  -0.0759293   0.1540838
O    0.5292956   3.3581525   0.8816330
H    1.3684048   3.7914497   0.7267116
H    0.2467206   3.6818884   1.7367340
O    2.8563497  -2.7569090  -1.3503910
H    3.4363862  -3.2629283  -1.9190326
H    3.3634414  -1.9777339  -1.1232445
O    1.9198878  -3.1490238   1.5070031
H    2.2518010  -3.1040734   0.6105298
H    2.3286047  -2.4064901   1.9513515
O    4.4051746   3.2357605   2.7191553
H    4.8817179   3.8233078   3.3052832
H    3.6161510   2.9993619   3.2064014
O    0.4188634  -1.2803940  -1.9879999
H   -0.0954025  -1.4235034  -1.1937068
H    1.2076918  -1.8071190  -1.8608713
O   -1.0855194  -1.1684170   4.4275554
H   -0.9736453  -1.9493826   3.8858653
H   -1.8139968  -1.3830567   5.0098798
O    2.0172608   2.4051262   3.9958563
H    1.2005152   2.9023300   3.9562796
H    1.8078808   1.6429249   4.5353564
O    2.7844139   2.0656392  -1.8003010
H    2.8961010   2.8113154  -1.2109418
H    3.2602915   1.3517482  -1.3763299
O   -0.6863255  -3.3876470   2.6028448
H   -1.0129048  -4.2871688   2.5952451
H    0.2131094  -3.4565697   2.2832862
O    1.1736217   0.5062945   1.0140100
H    1.6072561   0.2694757   1.8336009
H    0.9762640   1.4380098   1.1078592
O   -1.7917193   1.3774252   3.0531622
H   -2.2812908   1.1655949   2.2586189
H   -1.5805925   0.5271895   3.4383581
O    5.3236791   0.4966846   2.1550887
H    6.2482852   0.3527311   2.3556683
H    5.1786945   1.4233341   2.3452237
O    2.8450340  -0.8255424   2.9786092
H    3.7142668  -0.4277876   2.9330400
H    2.5456932  -0.6458093   3.8696437
O   -3.1262260   0.7113587   0.4233107
H   -2.5958598  -0.0829005   0.3623564
H   -3.9934802   0.4442878   0.1193461
O    3.2287125   4.1685832   0.1927641
H    3.7203642   3.9476981   0.9835483
H    3.5584968   5.0302120  -0.0615769
O    1.4435353  -0.0946739   5.4064395
H    0.5903026  -0.4763663   5.2011198
H    1.5791088  -0.2950304   6.3323598
O    0.5544252   1.1523042  -2.3366021
H    0.5288449   0.1869798  -2.1963163
H   -0.1546821   1.6017391  -1.8392485
H    1.4307650   1.5196952  -2.1147055
64
   Energy =    -1194.133167      kJ/mol
O    2.0174656   1.0174077   2.5283903
H    1.6234427   0.1619221   2.6979239
H    1.2892853   1.5615539   2.2292088
O    0.7048896   2.9975594  -1.2672810
H    0.5500561   3.7675677  -1.8140580
H    0.1266987   2.3263972  -1.6293416
O   -1.7903806  -2.2965323   2.9092797
H   -1.9182477  -3.0983302   2.4027016
H   -2.2971315  -2.4351060   3.7091873
O    2.9319792  -2.4334257  -1.6584444
H    2.5899871  -3.2638390  -1.9890597
H    2.9998974  -1.8765683  -2.4337818
O    0.9732417  -1.5961885   2.6512480
H    1.5550099  -2.3476751   2.7637861
H    0.1032254  -1.9325254   2.8652583
O    2.9867474  -0.3477036  -3.6707372
H    3.6149299  -0.2784104  -4.3893722
H    2.1323855  -0.3746890  -4.1010728
O    0.2367611  -0.4991234  -4.5281084
H   -0.2584593  -0.2023969  -5.2913656
H   -0.1801732  -0.0606093  -3.7866756
O    1.1066486  -4.7797160   0.6337791
H    0.1579486  -4.8088319   0.7561389
H    1.2305114  -4.8971404  -0.3078795
O    3.1640791   1.3829686  -1.3364755
H    3.0933861   0.8248399  -2.1106500
H    2.3805013   1.9316784  -1.3643069
O   -3.4685837  -0.0931716  -1.1479495
H   -3.2599703   0.0946287  -0.2330381
H   -4.3905827   0.1470761  -1.2376720
O   -1.8554642  -4.5897778   1.0841712
H   -2.0038898  -4.0451512   0.3113821
H   -2.4388592  -5.3389702   0.9649555
O    4.2102098  -1.8871073   0.7914790
H    3.8640039  -2.1838142  -0.0499232
H    3.8600168  -2.5102185   1.4278347
O   -0.7385905   0.6200318  -2.0159186
H   -0.2622815   0.0773917  -1.3878082
H   -1.6602274   0.4936889  -1.7912538
O    0.6773729  -1.1964516  -0.2525293
H    1.4119857  -1.6384212  -0.6778036
H    0.8125772  -1.3521112   0.6819979
O   -2.2384955   0.2252605   1.3831801
H   -2.0101494  -0.5190576   1.9396870
H   -1.5265553   0.8508899   1.5157709
O    1.6118564  -4.9384003  -2.2651530
H    0.9206848  -4.5167404  -2.7753842
H    1.8308037  -5.7258125  -2.7630439
O   -0.3643620  -3.3067882  -3.5198509
H   -0.9452007  -3.0919293  -2.7902528
H   -0.1662774  -2.4627200  -3.9250207
O   -0.2521241   2.4862564   1.4887834
H   -0.5675028   3.2869934   1.9073617
H    0.0418930   2.7683405   0.6228539
O    2.8932640  -3.7804061   2.5663770
H    2.3517295  -4.2799492   1.9556002
H    3.2729677  -4.4409862   3.1454369
O   -1.8417864  -2.5989243  -1.0128310
H   -2.4940220  -1.9003973  -1.0628318
H   -1.0519423  -2.1665049  -0.6887769
O    3.7832218   0.5269018   0.8759959
H    3.9669620  -0.4312302   0.8557931
H    3.5496697   0.8618572  -0.0102568
H    3.0913285   0.7414890   1.5297709
64
   Energy =    -1193.743467      kJ/mol
O    3.0802177   3.4790141   1.9510442
H    2.8965060   2.6072817   2.3005923
H    2.2209952   3.8290479   1.7163863
O    0.9091407   2.9952645  -1.4113125
H    0.2171971   2.7155827  -2.0103479
H    1.2462059   2.1811949  -1.0377767
O    0.0906198  -0.4197791   3.2174205
H   -0.3217628  -0.5715006   4.0675808
H    0.0040609  -1.2541587   2.7568020
O    4.5547931  -0.3037224  -1.8095635
H    4.2870423  -1.2076229  -1.9742591
H    4.4264622   0.1406356  -2.6473752
O    2.6359166   0.7718842   2.6282776
H    1.8607541   0.3091277   2.9458162
H    3.3553498   0.1556336   2.7643014
O    3.9008758   1.3259539  -4.1167187
H    2.9871556   1.0672299  -4.2351603
H    4.2492415   1.3889936  -5.0058298
O    1.1820424   0.4606478  -4.0896172
H    1.0934870  -0.2276450  -3.4306314
H    0.3923013   0.9917235  -3.9890250
O    2.9892012  -2.5729713   1.0407042
H    2.0399647  -2.6375372   1.1438186
H    3.1455717  -2.7883846   0.1214672
O    3.7466053   3.3813485  -2.0424713
H    3.9112316   2.7631667  -2.7542302
H    2.7970964   3.3633864  -1.9243126
O   -2.6235622   0.7300706  -0.8647232
H   -2.1075280   1.0578891  -0.1284522
H   -3.5249742   0.9705457  -0.6514642
O    0.0332940  -2.7703489   1.5080375
H   -0.5971780  -2.6104304   0.8060529
H   -0.1630129  -3.6573510   1.8089397
O    5.7408426   0.8589994   0.4658075
H    5.4804086   0.3743833  -0.3172459
H    5.5491152   0.2641568   1.1905517
O   -1.2202076   1.9829023  -3.1561102
H   -1.8072337   2.5075838  -3.7001330
H   -1.7937334   1.5794571  -2.5048411
O    2.2356450   0.6862795  -0.2827176
H    2.4106278   0.6433343   0.6571696
H    3.0534249   0.4039623  -0.6918438
O   -0.9596555   1.5524099   1.2768245
H   -0.5190448   2.3954918   1.3813539
H   -0.5894823   1.0014814   1.9662451
O    3.3802719  -2.9691440  -1.9143371
H    2.4930277  -2.6433192  -2.0642945
H    3.4571720  -3.7289593  -2.4910678
O    0.9223632  -1.4633033  -1.8262071
H    0.0412790  -1.6716227  -1.5161348
H    1.2423311  -0.8023678  -1.2125003
O    0.3885832   4.2606611   1.1297576
H    0.5098713   4.0284162   0.2093215
H    0.0420697   5.1524657   1.1082090
O    4.8953865  -1.0605940   2.4976383
H    5.4356377  -1.5775524   3.0949103
H    4.3500561  -1.7060304   2.0483301
O   -1.7240226  -2.0651692  -0.7131255
H   -2.1275894  -1.1987360  -0.7608596
H   -2.3185869  -2.6337055  -1.2021152
O    4.7561820   3.0964200   0.1849266
H    4.0892662   3.2743990   0.8746601
H    5.1600431   2.2157493   0.3011203
H    4.3776869   3.1977525  -0.7087505
64
   Energy =    -1193.619901      kJ/mol
O   -0.0182527   0.5828239  -2.3265295
H    0.8387035   0.2496300  -2.0610880
H   -0.2415303   1.2297249  -1.6575621
O   -1.7995690   0.0932845   1.1521483
H   -1.0481206  -0.4826664   1.0126594
H   -1.9728834   0.0377574   2.0916854
O    1.8605220   2.1782490   1.4709650
H    1.0826435   2.3116585   0.9297090
H    2.0417594   3.0396405   1.8464767
O    0.3928922  -1.6872635   0.5290140
H    0.8835849  -1.8495214   1.3344606
H    1.0559208  -1.4134940  -0.1044642
O    2.3345979  -0.6982174  -1.4292831
H    2.6759914  -1.4824864  -1.8584962
H    3.0546554  -0.3947759  -0.8767510
O   -3.5765135  -3.9093248   0.8248153
H   -3.2243786  -3.6610399   1.6793367
H   -4.3542191  -4.4287436   1.0278650
O   -2.0271106  -3.0667815   3.0448403
H   -1.9866845  -2.2228051   3.4941962
H   -1.2540966  -3.5394870   3.3528177
O    3.3225595  -4.1607911   0.0415737
H    2.7232198  -4.7225282   0.5325877
H    3.7021560  -3.5808161   0.7014121
O   -3.1057659  -1.5573270  -0.8572330
H   -2.8049844  -0.9800331  -0.1557249
H   -3.3641603  -2.3631002  -0.4102283
O    0.7832880   0.4737705   3.7096571
H    1.1797658  -0.3818411   3.5466065
H    1.1201767   1.0314656   3.0087054
O    4.0691369   0.4328939   0.6471587
H    3.3912081   1.0380073   0.9473280
H    4.8060305   0.9962891   0.4117338
O   -0.0176993  -3.4365241  -2.7304033
H   -0.2214326  -3.8704872  -1.9021400
H    0.9382714  -3.3975671  -2.7517031
O   -1.9539040  -0.3108218   4.0721260
H   -1.0562969   0.0169750   4.1241067
H   -2.3944078   0.0759007   4.8286003
O   -0.7783284  -4.2989945  -0.0417619
H   -0.4700608  -3.4328512   0.2239787
H   -1.7029761  -4.3102752   0.2047147
O    1.7521980  -2.1613941   3.0368098
H    2.6794011  -2.2964860   2.8421411
H    1.4523921  -3.0058335   3.3728003
O    1.2369617  -5.9243913   1.2809791
H    0.5300156  -5.5374992   0.7648464
H    1.2631948  -6.8397993   1.0031461
O    0.4155205  -4.6182380   3.7707994
H    0.4378043  -5.1716983   4.5512072
H    0.6610748  -5.2037266   3.0547285
O   -0.6420549   2.4106962  -0.1068843
H   -1.1583829   1.7410519   0.3412600
H   -1.2539228   3.1338520  -0.2429524
O    2.8915976  -3.2908531  -2.6089407
H    3.5058790  -3.6678162  -3.2385505
H    3.1265498  -3.6946650  -1.7737254
O    4.4280831  -2.1780230   1.9173492
H    4.4214325  -1.2934088   1.5522948
H    5.2927720  -2.2654025   2.3180101
O   -1.4277607  -1.4136536  -2.6454652
H   -2.1040538  -1.4982397  -1.9471397
H   -0.8892093  -0.6093700  -2.5218691
H   -0.8676906  -2.2111799  -2.6950520
64
   Energy =    -1193.452602      kJ/mol
O   -0.7551556   2.7333286  -4.3281356
H   -0.0734766   3.3039221  -3.9737515
H   -1.5104322   2.8803527  -3.7591080
O   -1.8468985   0.9410945  -0.8736982
H   -0.9385638   1.2414834  -0.8970602
H   -2.0042434   0.7249693   0.0452053
O    0.9751117   6.4643715  -1.4909635
H    0.1440276   6.0790409  -1.2140684
H    0.7385906   7.3292722  -1.8254120
O    2.8700485  -0.2412864  -1.3840135
H    3.3830665  -0.0471545  -0.5998091
H    2.3863727  -1.0369498  -1.1630416
O    1.4250776   4.0515995  -3.0936506
H    2.3416856   3.9636597  -3.3543183
H    1.3809208   4.9014874  -2.6559385
O    1.0311418  -2.4373129  -0.8607217
H    0.7720166  -2.0800567  -0.0115612
H    1.1174001  -3.3782001  -0.7085965
O    0.3772763  -0.9643784   1.4587030
H   -0.5059703  -0.6666625   1.6757097
H    0.9550397  -0.3580323   1.9217204
O    4.1492327   3.1949827  -0.8351863
H    3.7836447   3.9188307  -0.3270123
H    4.2281008   2.4771544  -0.2072104
O   -0.6762514  -1.0159136  -2.7571264
H   -1.1751766  -0.4833397  -2.1380223
H   -0.1152561  -1.5614166  -2.2061618
O   -1.1841374   2.6387402   3.1911641
H   -1.6126681   3.3816877   3.6157131
H   -0.5899398   3.0363448   2.5550108
O    2.7625892   5.4237422   0.5455884
H    2.2584310   5.9197039  -0.0991579
H    3.2271420   6.0905710   1.0509411
O    2.7417635   0.7231643  -4.0384988
H    2.9223034   0.3385271  -3.1809961
H    3.2290218   1.5468331  -4.0390430
O   -2.2546776   0.2879817   1.9223076
H   -3.0306721  -0.0769211   2.3471955
H   -2.0416739   1.0649198   2.4388809
O    0.8482364   1.8707963  -1.2469004
H    1.5304482   1.2025916  -1.3096764
H    1.1147614   2.5447937  -1.8718349
O   -1.2529496   4.9199509  -0.5536608
H   -1.8046405   4.3715273  -1.1110834
H   -0.8271406   4.3040075   0.0422852
O    4.2561923   0.8211230   0.9240064
H    5.0756298   0.5147012   1.3119228
H    3.6453234   0.8666911   1.6592709
O    2.0771410   1.1111707   2.8084307
H    1.6332313   1.8876147   2.4679454
H    1.9314443   1.1470113   3.7535969
O   -2.8900651   3.1712541  -2.3757955
H   -2.7376256   2.3609655  -1.8899499
H   -3.8319300   3.1754396  -2.5452774
O    4.1610217   3.2523006  -3.6668835
H    4.9659033   3.5741798  -4.0723594
H    4.3517155   3.2443750  -2.7291073
O    0.8226807   3.3443463   1.2574248
H    1.4384243   4.0674171   1.1396127
H    0.8974896   2.8323377   0.4523769
O    0.3210349   0.5138758  -4.4104938
H    1.2844604   0.6053992  -4.2855123
H   -0.0634661  -0.1049336  -3.7613255
H   -0.1244031   1.3815444  -4.3801310
64
   Energy =    -1193.317453      kJ/mol
O    4.7919157   4.5730843   1.0367445
H    4.1620206   5.1456348   0.5994009
H    4.2786333   4.1171734   1.7034810
O    2.2129556   4.5760979  -2.7267204
H    1.9215294   4.8662468  -3.5908590
H    1.4773260   4.0692849  -2.3834406
O    0.8002596   3.7718786   3.8211371
H    0.6648938   4.1748962   4.6785192
H   -0.0409209   3.3665721   3.6113913
O    3.6895223  -0.5914755  -0.6751709
H    3.5870262  -0.4830700  -1.6204719
H    3.2127385  -1.3962936  -0.4731901
O    3.3074663   2.8950125   2.7684345
H    2.5090368   3.0934905   3.2572782
H    3.6729364   2.1274549   3.2079095
O    3.2341890   0.1847268  -3.4384647
H    3.3624825  -0.2443658  -4.2842019
H    2.2872514   0.1657600  -3.3013494
O    0.5016175   0.2130896  -2.6512883
H    0.1787283  -0.4049737  -1.9958560
H    0.3086140   1.0751716  -2.2832997
O    2.2610335  -1.2031664   2.7092004
H    2.3066152  -1.8553831   2.0103536
H    1.4697814  -0.7004998   2.5165928
O    4.4023552   2.6399781  -2.4688570
H    3.6950781   3.2757361  -2.5757317
H    4.0441768   1.8226839  -2.8146744
O   -1.7822318   4.2458398   0.3630942
H   -2.4494982   4.8450349   0.0290702
H   -1.0803108   4.8176732   0.6731986
O   -1.6554082   2.5724038   2.7586405
H   -2.4996796   2.4023793   3.1759517
H   -1.8672205   3.1225529   2.0047686
O    5.6679826   0.6735285   0.8706007
H    5.3848539   0.5921414   1.7811311
H    5.0737873   0.1033887   0.3830315
O    0.2439815   2.9134202  -1.3935800
H    0.8981926   2.6284252  -0.7558991
H   -0.4501563   3.3069048  -0.8651921
O    2.2524722   1.7802617   0.2943181
H    2.6998805   2.0917975   1.0808436
H    2.7626903   1.0209506   0.0132922
O    0.5302921   5.5245721   1.3981121
H    0.8238026   5.0511921   2.1763243
H    1.3339036   5.7077914   0.9118091
O    2.1472254  -2.8640769   0.2038223
H    1.2527040  -2.6451996  -0.0565152
H    2.2163692  -3.8068184   0.0544607
O   -0.4031374  -1.6163339  -0.4332856
H   -1.2872760  -1.9817682  -0.4579399
H   -0.4303490  -0.9706128   0.2725155
O    2.8359577   6.1754950  -0.3593073
H    3.0044088   7.0905056  -0.5834302
H    2.6576548   5.7520799  -1.1988185
O    4.4829503   0.3731824   3.5339324
H    4.9042840   0.0177822   4.3162494
H    3.7673159  -0.2349860   3.3499493
O   -0.0243475   0.4155707   1.6021217
H    0.6697011   0.9234684   1.1823746
H   -0.5934954   1.0726197   2.0023824
O    5.6976044   2.7791749  -0.3972367
H    5.1959127   2.6979492  -1.2302394
H    5.3561472   3.5095126   0.1524898
H    5.7043122   1.9373000   0.0961064
64
   Energy =    -1193.038279      kJ/mol
O   -5.6132201   0.6553991   1.5042220
H   -4.9430654   0.2863300   2.0791411
H   -5.9059884  -0.0840638   0.9719320
O   -5.4186246  -0.5066757  -2.7813397
H   -4.6232004  -1.0361556  -2.7284003
H   -5.7524714  -0.6634119  -3.6644203
O   -2.8438784  -3.0011057   3.6594881
H   -3.3216990  -3.1431451   2.8425648
H   -3.3517944  -3.4728396   4.3192909
O   -0.4142144   1.9230300  -0.3335315
H    0.4594934   1.6442689  -0.0600756
H   -0.9697343   1.1600785  -0.1749317
O   -3.3370380  -0.1934301   2.9235034
H   -3.1472748  -1.0394216   3.3286449
H   -2.7710702   0.4253873   3.3845855
O   -1.4913291   2.3328335  -2.9743021
H   -1.0606915   2.3823207  -2.1211001
H   -1.1909196   3.1130762  -3.4399485
O   -0.6890543  -0.5614846  -3.1576050
H    0.1407080  -0.6695262  -2.6931991
H   -0.8389402   0.3836865  -3.1636847
O    0.5362413   0.2652246   2.9319027
H    0.4610501  -0.6795068   3.0648693
H    1.1379271   0.3561044   2.1932781
O   -4.2271366   2.0615695  -2.0099473
H   -3.3497614   2.1068258  -2.3894415
H   -4.5856207   1.2351632  -2.3330464
O   -2.1972175  -4.2815510  -0.7629126
H   -1.4250554  -3.8644505  -0.3812790
H   -1.9151781  -5.1750105  -0.9579389
O    0.0069242  -2.6209958   3.2933700
H   -0.8975858  -2.8238478   3.5312020
H    0.5358521  -3.1622729   3.8791221
O   -2.3893932   3.1641362   1.4426635
H   -2.1762866   2.8225902   2.3108704
H   -1.6700036   2.8678396   0.8854041
O   -3.0343507  -1.8499231  -2.1596944
H   -2.7826660  -2.7302127  -1.8811333
H   -2.2349829  -1.4789656  -2.5328604
O   -2.2647530  -0.1786355   0.1943445
H   -2.7282063  -0.2905999   1.0241194
H   -2.7585543  -0.7103810  -0.4295612
O   -4.1043671  -3.0294506   1.1035131
H   -4.8424995  -2.6570076   0.6215400
H   -3.6098218  -3.5170649   0.4450994
O    2.1502350   0.7756493   0.5169557
H    2.2143261   0.1037928  -0.1615370
H    3.0092980   1.1973835   0.5184653
O    1.7165110  -1.3088978  -1.4867700
H    2.2876534  -1.9520614  -1.9062794
H    1.1585409  -1.8263599  -0.9064653
O   -6.3350687  -1.5832532  -0.2036471
H   -7.2385296  -1.8968656  -0.2391021
H   -6.1632753  -1.2475297  -1.0832084
O   -1.5630797   1.8763527   3.9276753
H   -1.3613032   2.2833171   4.7700039
H   -0.7619076   1.4107896   3.6884565
O   -0.2269498  -2.4023093   0.3831101
H   -0.0710190  -2.5471529   1.3161466
H   -0.8376684  -1.6660968   0.3536950
O   -4.5177399   2.5529127   0.3722454
H   -3.6762500   2.7860884   0.8078019
H   -4.3862648   2.3673931  -0.5766921
H   -4.9547269   1.8055095   0.8223748
64
   Energy =    -1192.969653      kJ/mol
O    0.1123162  -1.5160188   2.2161918
H   -0.1033751  -0.6840312   2.6370542
H    0.3209420  -2.1044505   2.9415019
O    1.4810421  -0.9002084  -2.8343691
H    2.3456246  -1.2619402  -3.0280143
H    1.5375707  -0.6201137  -1.9210221
O   -3.7332572   4.3536798   1.9527563
H   -2.8232430   4.4875772   1.6885655
H   -3.9009774   5.0446990   2.5932356
O    2.3391823   2.7928765   0.3709025
H    2.0531775   1.9025591   0.1674636
H    2.3128518   3.2508164  -0.4690076
O    1.1150061   3.6631236   2.7745970
H    1.7057097   4.0736178   3.4057982
H    1.6800208   3.4174760   2.0422945
O    1.0796326   1.9815293  -3.6231233
H    1.1637538   1.0390668  -3.4798083
H    0.2202824   2.0861002  -4.0310858
O   -4.7749280   1.2335778  -1.0954616
H   -4.0678847   1.0884259  -1.7238500
H   -4.8308550   2.1854068  -1.0133338
O   -0.6023714   1.2625209   2.7310903
H    0.0014144   1.9792051   2.9251464
H   -0.8326858   1.3858762   1.8104438
O   -4.8178489   4.1243823  -0.7471991
H   -4.5882522   4.2618611   0.1716242
H   -5.6259535   4.6222783  -0.8693367
O   -1.6338476   2.4680048  -4.6350620
H   -1.9350182   3.1376911  -4.0213293
H   -1.9703633   2.7527186  -5.4845009
O   -2.3696348   4.0468095  -2.3865079
H   -3.1521392   4.2123853  -1.8610341
H   -1.7372223   4.6995718  -2.0868297
O   -0.1894746   5.7676724  -1.4418991
H   -0.0691789   6.6968749  -1.6367402
H    0.6129222   5.3511849  -1.7558240
O    2.1191955   4.2255013  -2.2331050
H    2.9358216   4.4970767  -2.6516977
H    1.8121875   3.4892906  -2.7618687
O   -1.0674991   4.4303579   0.9543213
H   -0.3289088   4.2970467   1.5480919
H   -0.7092003   4.9581398   0.2409353
O   -2.1579258  -1.5684862   0.3856621
H   -1.4053440  -1.6370675   0.9728321
H   -1.7944082  -1.7132049  -0.4877008
O   -2.4355789   0.6269009  -2.5424273
H   -2.1656437   1.0978209  -3.3306028
H   -2.0458677  -0.2420061  -2.6371753
O   -3.5391517   1.5201488   2.7761742
H   -3.6846198   2.4398414   2.5551406
H   -2.6011503   1.4626366   2.9569975
O   -1.3946940   1.6670901  -0.0383384
H   -1.7408961   1.4939737  -0.9135675
H   -1.3461683   2.6213301   0.0157235
O    1.0999558   0.0788161  -0.1487613
H    0.2659222   0.5465232  -0.1873524
H    1.0178171  -0.4951217   0.6126189
O   -1.1812011  -1.9691459  -2.3254740
H   -1.4000864  -2.7629967  -2.8130613
H   -0.2735554  -1.7832849  -2.5652369
O   -3.9907574  -0.0190979   0.8868846
H   -3.2371914  -0.6036772   0.6805090
H   -3.7800694   0.5838163   1.6246452
H   -4.2827456   0.4749077   0.0976527
64
   Energy =    -1192.859357      kJ/mol
O    1.8133620   5.3127003  -1.5734476
H    1.9605562   5.1165662  -0.6483981
H    0.9087298   5.6225865  -1.6116887
O   -1.5536199   3.2294893  -1.8544401
H   -2.3869968   2.7978705  -1.6672521
H   -0.9583149   2.9040646  -1.1794867
O    0.2720406   4.8913682   3.0497399
H    0.0828385   4.0678706   3.4990788
H   -0.5073311   5.0602006   2.5206590
O    1.6889852  -0.1585521  -0.7173604
H    1.1686785  -0.4916017  -1.4482572
H    1.5060962  -0.7627650   0.0018959
O    2.2289593   4.3361045   1.0213348
H    2.9832730   3.8602049   1.3682955
H    1.7058077   4.5514808   1.7932005
O   -0.0396439  -0.7342852  -2.9853395
H   -0.8468917  -0.7089346  -2.4719589
H   -0.1614021  -1.4682944  -3.5872173
O   -2.1994971  -0.4016930  -1.1791247
H   -2.1127477  -0.7457612  -0.2903374
H   -2.8613654   0.2856909  -1.1064270
O    2.2630444   0.9102020   2.7994833
H    1.5640286   1.3023400   3.3224136
H    1.9027117   0.0733053   2.5068820
O    0.5334195   2.0656062  -3.5814016
H   -0.2301725   2.4475717  -3.1491044
H    0.4177419   1.1208941  -3.4814563
O   -3.9164744   3.5922647   1.3406928
H   -3.3771671   4.3822419   1.3101163
H   -4.6270477   3.8104197   1.9434741
O   -0.0388173   2.1702040   4.2314931
H   -0.7506245   1.9119749   3.6462584
H   -0.3638618   1.9669412   5.1083520
O    3.7221893   1.7668157  -1.0996764
H    4.0177556   2.0301942  -0.2283994
H    3.1492993   1.0166748  -0.9417621
O   -4.0351031   1.9094584  -1.0253620
H   -4.8642333   1.9179370  -1.5031929
H   -4.1931713   2.4636697  -0.2613492
O    0.3231899   2.3012554   0.0990559
H    0.7997961   1.5068248  -0.1408978
H    0.9982629   2.8968398   0.4237201
O   -1.9891611   5.7723885   1.2449594
H   -1.6541746   5.9215433   0.3609978
H   -2.1062253   6.6500424   1.6080999
O    1.0895482  -1.5912469   1.7116083
H    1.3800886  -2.4578395   1.9952539
H    0.1356371  -1.6236432   1.7812886
O   -1.7977599  -1.2566600   1.7067484
H   -1.9097661  -0.3325254   1.9287419
H   -2.4952939  -1.7042757   2.1852228
O   -1.0566432   6.0458608  -1.5711128
H   -1.3021407   5.1532630  -1.8137059
H   -1.3869291   6.5881971  -2.2870974
O    4.3469449   2.4539947   1.6668675
H    3.7648206   1.8725421   2.1556367
H    5.1614076   2.4553632   2.1693612
O   -1.8248325   1.6214464   1.9800299
H   -2.5305842   2.2459202   1.8133017
H   -1.1411925   1.8597620   1.3541758
O    2.5127394   3.2164289  -2.6696150
H    3.0119217   2.6566359  -2.0454079
H    1.7482236   2.7376830  -3.0417758
H    2.2373235   4.0543149  -2.2521479
64
   Energy =    -1192.683544      kJ/mol
O    1.5261127   1.8235799  -0.3659686
H    2.0359650   2.6123212  -0.5497864
H    1.3003292   1.8948959   0.5612785
O   -1.4976429   0.3313385   1.0521995
H   -2.0923503   0.7184041   0.4100511
H   -1.0186475  -0.3371373   0.5627562
O    2.4041366  -5.0657661  -2.3253057
H    3.1570597  -5.6207501  -2.5276691
H    2.4897299  -4.8771395  -1.3909904
O    1.8989894  -1.0789627   3.1278345
H    1.4857385  -0.2298279   2.9727695
H    1.1843017  -1.6429854   3.4227095
O    4.0009565  -2.0575107   1.5291540
H    4.8700728  -1.9888562   1.9238370
H    3.4054274  -1.7289657   2.2023959
O   -2.5433692  -1.8994059   2.7821312
H   -3.0436924  -2.4758396   2.2048512
H   -2.3235503  -1.1451371   2.2356794
O   -1.6157094  -2.9707907  -3.5449717
H   -1.2696366  -3.8147772  -3.2555382
H   -2.2166867  -2.7067071  -2.8485972
O    2.5043081  -0.8839241  -0.6397130
H    3.0704326  -1.1323301   0.0907996
H    2.3311379   0.0472635  -0.5027713
O   -0.4484356  -5.4775547  -2.5896512
H    0.5067909  -5.4216986  -2.6061982
H   -0.6493530  -6.2863240  -3.0601570
O   -3.8276166  -3.7603398   0.8353393
H   -4.4858590  -4.4350394   1.0007132
H   -3.0269255  -4.2484518   0.6443117
O   -1.1656966  -4.6216633   0.1249027
H   -0.5972701  -4.9873779   0.8023947
H   -0.8807870  -5.0483542  -0.6829418
O    0.5582840  -5.2482750   2.3687173
H    0.7156405  -6.0263771   2.9031772
H    0.3191805  -4.5689955   2.9990030
O   -0.2044311  -2.9841014   4.0117289
H   -0.3480588  -2.9787992   4.9578760
H   -1.0181681  -2.6400187   3.6439104
O    2.3804710  -4.2061378   0.3561638
H    1.8771970  -4.5679592   1.0853083
H    2.9679500  -3.5696010   0.7630306
O   -0.2984638   0.8181655  -2.4050804
H    0.2636783   1.1611839  -1.7106844
H   -1.1885785   1.0023604  -2.1057154
O   -3.0349686  -1.8009850  -1.2460594
H   -3.4894170  -2.3865173  -0.6406835
H   -2.1256983  -1.8065460  -0.9476507
O    2.3225741  -2.2269441  -3.1009924
H    2.5321344  -1.8042849  -2.2683490
H    2.3795667  -3.1639829  -2.9150859
O   -0.2373650  -1.8743907  -0.4100862
H    0.7013438  -1.6889265  -0.4268264
H   -0.2954121  -2.7935268  -0.1499504
O    0.6886193   1.5816176   2.4357210
H   -0.1559437   1.2625611   2.1182819
H    0.4649897   2.2047500   3.1267688
O   -3.0279708   1.1058656  -1.4273144
H   -3.7728705   1.5831993  -1.7921819
H   -3.2706339   0.1838134  -1.5096898
O    0.1445238  -1.2311855  -3.6775452
H   -0.0462965  -0.4380994  -3.1420197
H    1.0107837  -1.6157288  -3.4453689
H   -0.5691719  -1.8920067  -3.5991906
64
   Energy =    -1192.629644      kJ/mol
O    1.5571692  -1.2567547  -0.7603702
H    2.1363653  -1.8080054  -0.2345320
H    2.1269460  -0.5678406  -1.1018420
O    2.9248800   0.7541206  -2.3541523
H    3.7625000   1.2156331  -2.3187945
H    2.7892917   0.5746017  -3.2843351
O   -5.5548459  -1.3809352  -1.8184846
H   -5.2526424  -0.6427299  -1.2897339
H   -6.3031788  -1.7311221  -1.3355579
O   -2.7145489   5.2551819  -0.9168414
H   -2.1197820   5.1468885  -1.6587148
H   -2.6088829   6.1700299  -0.6565740
O   -2.3115238   0.7538254   1.6814319
H   -2.3623305   0.8020880   2.6358640
H   -1.9145201   1.5845178   1.4203009
O   -0.8945063   4.5969992  -3.0294114
H   -0.3814199   3.8426499  -2.7403599
H   -1.2687631   4.3253758  -3.8672681
O   -2.7092976  -1.1757594  -5.6072742
H   -2.1635165  -0.3906769  -5.6475205
H   -3.5619158  -0.8598137  -5.3088255
O   -1.2894817  -1.1051561  -0.2490220
H   -1.5024709  -0.5405275   0.4937306
H   -0.3328786  -1.1190897  -0.2728488
O   -5.3106854  -0.3884950  -4.5345023
H   -5.4843737  -0.8066714  -3.6914055
H   -6.0910590  -0.5707094  -5.0576335
O   -2.2368076   3.5576787  -5.4905229
H   -2.6637943   4.1045047  -6.1497004
H   -2.9590151   3.1660464  -4.9997156
O   -3.9548634   2.0639794  -3.7137587
H   -4.3929352   2.5219552  -2.9966796
H   -4.5571938   1.3593220  -3.9514714
O   -4.9224084   3.4652004  -1.3668527
H   -5.7513266   3.9000551  -1.1677368
H   -4.2552782   4.1275655  -1.1877967
O   -1.1921921   3.0700155   0.5035321
H   -1.6792567   3.8156190   0.1532539
H   -0.5873286   2.8282247  -0.1975589
O   -4.3166288   0.7647327  -0.4834157
H   -4.5147038   1.6865651  -0.6472530
H   -3.7425172   0.7754061   0.2821776
O    0.6597218  -2.1055389  -3.4347386
H    0.9357005  -1.8879356  -2.5446061
H    1.1141618  -1.4708770  -3.9883990
O   -0.7060022   1.0333265  -5.2974331
H   -0.9925445   0.8596010  -4.4010156
H   -1.0703809   1.8940590  -5.5029060
O   -2.9727715  -2.7756072  -1.7977362
H   -3.8412961  -2.3741919  -1.7781935
H   -2.4670992  -2.2842656  -1.1506426
O   -1.7418244   0.3796872  -2.7057573
H   -1.7661341  -0.0672955  -1.8599046
H   -2.5622847   0.8710839  -2.7407635
O    0.4028421   2.2175539  -1.8494341
H   -0.2242302   1.5512244  -2.1298562
H    1.2595621   1.8165638  -1.9946546
O    1.9816408  -0.0036351  -5.0012673
H    1.1504895   0.4085760  -5.2360455
H    2.4050890  -0.1840097  -5.8403191
O   -1.6848811  -2.6532209  -3.8951436
H   -2.2086911  -2.6852638  -3.0724760
H   -2.0885123  -2.0520315  -4.5492374
H   -0.7570719  -2.4101997  -3.7154315
64
   Energy =    -1192.442971      kJ/mol
O    3.2509973   2.0403055  -0.2584233
H    2.6992326   2.0058018   0.5227402
H    3.6748058   1.1828622  -0.2904950
O   -0.4651525   0.6550805   0.1933134
H   -1.2238767   0.0953823   0.3574074
H    0.1552672   0.0891757  -0.2656879
O    2.0606589  -1.2690391   2.2531141
H    1.1955294  -1.6745972   2.1990313
H    1.8844117  -0.3284253   2.2589193
O    1.3948063  -0.9925220  -1.3394643
H    2.3279728  -0.8554356  -1.1774186
H    1.2354978  -1.8973767  -1.0716769
O    4.2327691  -0.5573029  -0.7053580
H    4.4882971  -1.1857418  -0.0303608
H    4.7641764  -0.7928944  -1.4655910
O   -0.2411841  -0.4125191  -3.6334206
H    0.3814239  -0.6265409  -2.9388667
H    0.2139959  -0.6437558  -4.4428599
O   -2.2282734  -2.1342770  -2.1612893
H   -1.8458966  -2.9854618  -2.3737129
H   -1.7381467  -1.5109720  -2.6971232
O    3.8568079  -3.5273403  -3.0385061
H    3.7281293  -3.9052048  -2.1687294
H    3.0370195  -3.7032653  -3.4998612
O   -0.2260178   2.2296716  -2.3477216
H   -0.4183493   1.4824524  -2.9138693
H   -0.4483234   1.9268766  -1.4675246
O   -0.4570779  -2.7529920   1.9403023
H   -1.2378025  -2.3363481   1.5759835
H   -0.7717434  -3.2124600   2.7185863
O    4.5271693  -2.4406648   1.5145055
H    5.1705350  -2.3854088   2.2208189
H    3.7322360  -2.0566242   1.8838903
O    1.6462096  -1.2317992  -5.7418800
H    1.5670121  -1.1924088  -6.6947847
H    1.6103365  -2.1658946  -5.5368674
O   -2.5885129  -1.3655372   0.5573742
H   -2.5702565  -1.6516645  -0.3556697
H   -3.5124955  -1.1911360   0.7353955
O    3.1458020   0.5581923  -3.9941335
H    2.6466885   0.0072886  -4.5968293
H    3.9189096   0.0372916  -3.7777582
O    0.8569893  -3.7621692  -0.4514366
H    1.7304397  -4.0937324  -0.2440685
H    0.4708998  -3.5554694   0.3994813
O    1.4335006  -3.9436657  -4.7099970
H    1.5518701  -4.7071280  -5.2747671
H    0.7016128  -4.1785258  -4.1398811
O   -0.6315759  -4.6353977  -2.7290048
H   -0.1613469  -4.4720697  -1.9116555
H   -1.0633760  -5.4784944  -2.5926674
O    1.4843931   1.6941906   2.0408827
H    0.7044799   1.5017021   1.5207531
H    1.1986374   2.3632326   2.6626365
O    5.3795018  -1.1634783  -3.2901991
H    4.9806332  -2.0331413  -3.3112081
H    6.2397315  -1.2846441  -3.6916652
O    3.6357233  -4.5355800  -0.2603679
H    4.0413068  -5.3819548  -0.0732768
H    4.0291272  -3.9360380   0.3733781
O    2.2637354   2.2750643  -2.5005463
H    2.6579642   2.1921369  -1.6117875
H    2.6090397   1.5926989  -3.1066222
H    1.2890598   2.2524068  -2.4595603
64
   Energy =    -1192.251321      kJ/mol
O   -2.5324778   0.3029568   1.8596750
H   -2.1227343   1.1198191   2.1437482
H   -3.3504181   0.2603821   2.3546622
O    1.2479122   2.7469624   4.3740335
H    1.3257381   2.7170598   5.3273961
H    1.5590311   1.8906139   4.0812477
O    1.1870640   0.2608513  -4.2444125
H    0.8476421   1.1133766  -3.9726689
H    0.9404596   0.1875058  -5.1661815
O   -1.3532104   4.7259438   0.1405734
H   -0.5092352   5.1764679   0.1163817
H   -1.2872909   4.1336780   0.8893905
O   -2.4384149   3.3210056  -2.0730750
H   -2.1715958   3.8984042  -1.3580437
H   -3.2169433   3.7388634  -2.4406884
O    2.5180145   4.2089617   2.1048607
H    2.1830834   3.8145498   2.9099145
H    3.2995147   3.6980724   1.8948586
O    3.3054658  -1.3040347  -0.3254508
H    3.8483748  -0.8913689   0.3459716
H    3.5131359  -0.8265230  -1.1283872
O   -1.7655973   0.7735698  -0.9248169
H   -2.1888928   0.6332433  -0.0780698
H   -2.1541312   1.5831449  -1.2556957
O    3.7136444   0.0701670  -2.8598772
H    2.9295805   0.0420629  -3.4078784
H    4.4228894  -0.2011848  -3.4422783
O    4.9364622   2.7120254   1.0769260
H    5.6707966   3.3057334   0.9216360
H    4.4766385   2.6752145   0.2384402
O    3.2644727   2.4361815  -1.2338034
H    3.4336061   1.7653945  -1.8950824
H    2.9682234   3.1964017  -1.7339562
O    2.0878344   4.8038002  -2.4078201
H    1.8664670   5.2883659  -1.6128082
H    2.3527504   5.4778803  -3.0333494
O    1.3832138   5.9380818   0.1440956
H    1.7802522   5.4090165   0.8356892
H    1.4246806   6.8351154   0.4749468
O    0.2498804   2.6452316  -3.0709627
H    0.7698691   3.4305318  -2.9013551
H   -0.6429609   2.8926485  -2.8312324
O   -0.1482501  -1.4146012   1.9544403
H    0.4881050  -0.8318676   2.3683545
H   -0.9606335  -0.9090304   1.9376262
O    4.8008492  -0.0773270   1.8295531
H    5.0316984   0.8340806   1.6509584
H    5.5590134  -0.4297082   2.2952417
O   -0.2446089  -1.2365457  -2.1598318
H    0.2173407  -0.8141214  -2.8837182
H   -0.8545698  -0.5703830  -1.8435626
O    0.9037353   1.3653866   0.1819165
H    1.5495405   1.7709844  -0.3962507
H    0.1327667   1.2395391  -0.3709135
O   -0.8269799   2.6092857   2.2308659
H   -0.1990485   2.2741575   1.5911451
H   -0.3057825   2.7683946   3.0175608
O    2.0240931   0.4781167   2.6587939
H    2.9374664   0.2210239   2.5342793
H    1.7468585   0.8003791   1.8013914
O    0.9663204  -2.0252460  -0.1716426
H    0.5220353  -1.7559155   0.6543462
H    0.4783813  -1.7100325  -0.9556971
H    1.8951022  -1.7264615  -0.1883105
64
   Energy =    -1192.234295      kJ/mol
O   -1.5297340   2.9183414   0.8536788
H   -1.4675956   2.2366982   1.5225230
H   -0.6662670   3.3309789   0.8511465
O    0.0733860  -0.6428889   0.5048195
H    0.6673231   0.0590153   0.2394510
H    0.6281683  -1.4212572   0.5518359
O    2.9447453   4.0598537   2.6742577
H    2.8474498   4.5671213   3.4799030
H    2.6118892   3.1906226   2.8967334
O    1.7476318   1.8675255  -3.6242093
H    1.8502974   1.7540320  -2.6795241
H    2.6212600   2.1066317  -3.9331645
O    1.0554163   3.9560244   0.4361678
H    1.1993471   4.6608419  -0.1949958
H    1.6692643   4.1414741   1.1465553
O    0.1923453  -0.4944964  -4.2384882
H   -0.0944253  -0.6231005  -5.1424102
H    0.6686200   0.3354275  -4.2539789
O    2.2188942  -1.2716094  -2.1125787
H    2.0554916  -0.4152553  -1.7178528
H    1.6549519  -1.2907092  -2.8855312
O    3.8006929   4.2584677  -1.8220727
H    4.2054537   3.7364247  -2.5145256
H    4.3235637   4.0698160  -1.0430555
O   -1.4843502   0.0113336  -1.9096121
H   -0.9745058  -0.2197094  -2.6858395
H   -0.9847952  -0.3510751  -1.1782052
O    3.5305642  -0.8878918   2.2571416
H    3.1774546  -1.5922806   1.7140015
H    4.0148673  -1.3384162   2.9487553
O    5.1083545   3.7051185   0.7857564
H    5.9211836   4.1455877   1.0330353
H    4.4923153   3.9300636   1.4827118
O   -0.3589438   3.7445714  -2.9129975
H    0.3246834   3.1817780  -3.2759971
H    0.1128159   4.5019659  -2.5670964
O    2.2258807  -2.7280905   0.4152844
H    2.3350104  -2.4526205  -0.4946927
H    2.2092918  -3.6841360   0.3758753
O    1.8702666   1.3734454  -0.7117405
H    1.5782518   2.2189408  -0.3715696
H    2.7676259   1.2833598  -0.3916122
O    1.8800153   1.4490788   2.8960239
H    2.3437143   0.6240894   2.7538023
H    0.9603081   1.1965197   2.9747890
O    4.6035060   2.5035067  -4.0388051
H    5.2198916   2.6323501  -4.7594433
H    4.8738936   1.6781526  -3.6368942
O    4.9949256   0.0731391  -2.5631977
H    4.2603078  -0.5354830  -2.6391391
H    5.0162052   0.3085124  -1.6358370
O   -1.0655637   0.7578200   2.7743683
H   -0.8720611   0.1212231   2.0865076
H   -1.7179740   0.3250334   3.3247389
O    1.4212870   5.7733087  -1.8053179
H    2.3009297   5.4158577  -1.9249372
H    1.5168077   6.7090032  -1.9819613
O    4.5764952   0.9123686   0.1999022
H    4.8726474   1.7562786   0.5404327
H    4.4135937   0.3829157   0.9802829
O   -1.8800795   2.4106518  -1.5276248
H   -1.7405670   1.4617208  -1.7072128
H   -1.7728133   2.6114003  -0.5787414
H   -1.2934619   2.9652046  -2.0758370
64
   Energy =    -1192.127220      kJ/mol
O   -0.3705257   3.4543021  -2.0921090
H   -1.0241796   3.5342460  -1.3977051
H    0.4332477   3.8014056  -1.7056912
O   -1.1895100   0.9862953   0.9278741
H   -0.2585439   1.1766385   0.8141955
H   -1.2556268   0.6351706   1.8156755
O    2.3087815   5.7155446   1.4957173
H    1.4752652   5.3227080   1.7541379
H    2.1458434   6.6583542   1.5160241
O    3.0426544  -0.7366681  -0.9193111
H    3.7517698  -0.8416274  -0.2852841
H    2.4477375  -1.4635096  -0.7359355
O    2.1341535   4.0954375  -0.9408886
H    2.9762790   3.9907810  -1.3832945
H    2.3118444   4.7109078  -0.2299220
O    0.9352882  -2.6300337  -0.2955212
H    0.8423140  -2.4567658   0.6410605
H    0.8598952  -3.5809970  -0.3719149
O    0.7960621  -1.7630206   2.4182308
H    0.0398777  -1.4040061   2.8820681
H    1.5001079  -1.1372499   2.5872920
O    5.1321707   2.2964896   0.3639417
H    4.8812692   2.7840707   1.1482658
H    5.1922410   1.3871525   0.6560867
O   -0.7014169  -0.5446595  -1.5271391
H   -0.9892160  -0.1229807  -0.7176887
H   -0.1824512  -1.2939942  -1.2355517
O    0.0155684   2.5053590   4.5829170
H   -0.3520998   3.0155661   5.3042769
H    0.9617868   2.5419632   4.7214164
O    4.3703209   4.0674498   2.6852993
H    3.7378417   4.6784404   2.3077918
H    5.1502594   4.5984138   2.8453756
O    2.7118235   1.0580740  -3.0679883
H    2.9550108   0.3915554  -2.4257546
H    3.3174414   1.7807743  -2.9043349
O   -1.2626105   0.0260924   3.6837711
H   -2.0241575  -0.2069252   4.2144313
H   -0.8867541   0.7874088   4.1253372
O    1.5802462   1.5068597   0.3081865
H    2.0600674   0.8441810  -0.1882808
H    1.8322240   2.3374023  -0.0949977
O   -0.0358969   4.2812976   2.1532992
H   -0.7722874   4.0729503   1.5786935
H   -0.1190106   3.6663638   2.8818593
O    5.0418397  -0.5748875   1.1979254
H    5.6651481  -1.1793201   1.6004167
H    4.4016412  -0.3970595   1.8866739
O    2.7989796   0.4029678   2.7503379
H    2.4131822   0.8829975   2.0178196
H    2.8580898   1.0479156   3.4548942
O   -2.2124089   3.5653460   0.1797658
H   -3.1617633   3.6653130   0.1120598
H   -2.0838084   2.6435195   0.4023619
O    4.5560160   3.1809079  -2.2630379
H    4.9167682   2.8739353  -1.4314870
H    5.3134446   3.5122561  -2.7450769
O    2.9270559   2.5714472   4.7481514
H    3.4485312   2.4860634   5.5460388
H    3.4454493   3.1441489   4.1832336
O    0.2617873   1.2280386  -2.9402085
H    1.2332392   1.1640994  -3.0063785
H   -0.1043211   0.5086441  -2.3919186
H   -0.0140731   2.1028964  -2.6074767
64
   Energy =    -1191.981523      kJ/mol
O    0.5288064   3.8776105  -0.7448450
H   -0.2824193   3.6654727  -0.2835839
H    1.1866027   3.9469518  -0.0532186
O   -0.9957323   0.3060867   0.2821950
H   -0.0854165   0.4874137   0.5152123
H   -1.2339777  -0.4505060   0.8175994
O    2.1654464   3.9112648   4.0256063
H    1.9623714   4.6832727   4.5534469
H    1.3125260   3.5243933   3.8288618
O    3.4199098  -0.6921038  -0.6610031
H    2.8930459  -1.3467193  -1.1189816
H    4.0194240  -1.2039519  -0.1183747
O    2.6689372   3.7629341   1.1255259
H    3.5939694   3.7598716   0.8802559
H    2.6701552   3.9570725   2.0626278
O    1.4896634  -2.4204921  -2.0086352
H    1.5248669  -3.1964203  -2.5676945
H    1.2152022  -2.7529966  -1.1542564
O    0.9135706  -2.9852116   0.6991495
H    1.6023197  -3.0946900   1.3545048
H    0.1469560  -2.7090826   1.2010520
O    5.2012781   0.9941266   1.8584466
H    5.2439744   0.0469703   1.7283579
H    4.7423000   1.1011439   2.6913558
O    0.1919072   0.1626091  -2.3878317
H    0.6376377  -0.6841524  -2.4008922
H   -0.3291107   0.1467783  -1.5852478
O   -0.7116891  -0.2429470   4.3749005
H   -1.1007407  -0.1274104   5.2415846
H   -0.6252099   0.6457995   4.0306588
O    3.7716715   1.4990063   4.3793876
H    4.3334006   1.5587606   5.1518778
H    3.2991376   2.3310241   4.3617933
O    3.8345401   1.8286382  -1.8617365
H    3.8377423   0.9507382  -1.4807739
H    4.3733356   2.3499272  -1.2669185
O   -1.4470760  -1.9326315   2.1176815
H   -2.2192158  -2.4770942   2.2700356
H   -1.2989538  -1.4880354   2.9520948
O    1.7038383   1.0216573   0.9934546
H    2.2868134   0.4051651   0.5508163
H    2.1691025   1.8572949   0.9604349
O   -0.0673721   2.3019383   3.0040384
H   -0.7629044   2.6592457   2.4522980
H    0.5203820   1.8593242   2.3920832
O    5.1904837  -1.8905753   1.2629389
H    4.6079166  -2.4325037   1.7947099
H    5.9783216  -2.4225559   1.1526699
O    3.0908607  -3.2224995   2.7364886
H    3.1243375  -3.9934972   3.3024330
H    2.7945190  -2.5165148   3.3106127
O   -1.8906834   3.0347460   0.6921874
H   -2.7701113   3.2797250   0.4050583
H   -1.8066635   2.1134058   0.4473932
O    5.3683646   3.2546835   0.1829870
H    5.4990339   2.5081583   0.7673472
H    6.2337630   3.6568381   0.1108169
O    2.1856758  -0.9893627   4.2233058
H    2.6588271  -0.1587539   4.2687837
H    1.2641571  -0.7450744   4.3068391
O    1.4710271   2.2664739  -2.3618136
H    1.0774040   2.8949447  -1.7275653
H    2.4159504   2.1152284  -2.1709459
H    0.9747599   1.4265592  -2.3829724
64
   Energy =    -1191.878680      kJ/mol
O    2.6981978   4.2965960   1.9466907
H    1.7994155   4.6208227   1.8926652
H    2.6054393   3.3503318   2.0554620
O    0.5578737   4.8586245  -1.0999481
H   -0.2453321   4.7177575  -1.6008155
H    0.2568824   5.0320803  -0.2082258
O   -0.3138979   0.5986191   2.2175281
H    0.6106658   0.8456647   2.2161904
H   -0.3442663  -0.2186314   1.7205063
O    3.8464541   1.6337567  -2.7589364
H    3.7253237   2.2717547  -3.4618854
H    3.5567358   0.8034349  -3.1364020
O    2.5080428   1.4144969   1.7801096
H    2.2990606   1.5542678   0.8567235
H    3.2701172   0.8357431   1.7683679
O    3.1631843   3.8571028  -4.5075618
H    3.3902417   4.1811322  -5.3789407
H    2.2449608   3.5974188  -4.5802326
O    0.5160800   2.8726359  -4.2868696
H   -0.2353192   3.2269764  -3.8117977
H    0.3490678   1.9313859  -4.3316642
O    2.8487639  -1.3167107  -0.5467655
H    2.8001327  -1.2354973  -1.4990736
H    1.9490399  -1.4976498  -0.2754554
O    3.2302339   5.2520916  -1.9426537
H    3.2955069   4.8501540  -2.8087003
H    2.2939583   5.2440883  -1.7447265
O   -2.9378695   2.4244017  -0.6500786
H   -3.8486431   2.1319964  -0.6210645
H   -2.7146410   2.6039253   0.2630432
O   -0.0444351  -1.6739913   0.2267988
H   -0.5566657  -2.4761667   0.1268699
H   -0.4220879  -1.0676455  -0.4100485
O    4.8703480  -0.2676189   1.1490522
H    4.2941167  -0.7858520   0.5875870
H    5.4338202  -0.9132494   1.5750939
O   -1.7057593   4.0461986  -2.7152308
H   -2.3189424   4.6213960  -3.1724022
H   -2.2500427   3.5582054  -2.0975986
O    1.6473108   2.1433906  -0.8914836
H    2.3329966   2.0284468  -1.5491112
H    1.3592403   3.0493504  -1.0014995
O   -1.9762408   2.8884194   2.0937275
H   -2.5433938   2.8745891   2.8644398
H   -1.4284794   2.1090455   2.1852983
O    2.7363304  -0.9254744  -3.4925737
H    1.8522336  -0.7713933  -3.8249639
H    3.0983890  -1.5928926  -4.0750836
O    0.0321172  -0.1159517  -4.1833323
H   -0.3759024   0.0064702  -3.3263701
H   -0.6469428  -0.5307856  -4.7149728
O   -0.1081319   5.1077571   1.7016468
H   -0.7519181   4.4356960   1.9246368
H   -0.3993691   5.8856519   2.1769486
O    5.2928045   2.1777227  -0.3901522
H    5.2510737   1.3990211   0.1645852
H    4.9003767   1.9030264  -1.2186409
O   -0.7872791   0.5733743  -1.4962040
H   -1.5226280   1.1154535  -1.2111367
H   -0.0104732   1.0804191  -1.2609818
O    4.3255059   4.3846154   0.0828332
H    3.6862919   4.3642909   0.8198393
H    4.7195871   3.5049413  -0.0690195
H    3.9171723   4.7354388  -0.7310294
64
   Energy =    -1191.831720      kJ/mol
O    3.3566184   3.7237360   0.6463838
H    4.0913267   4.2949690   0.4233414
H    3.3466051   3.0643833  -0.0471615
O    1.1635190   2.0769702   4.9258568
H    1.4596832   2.0345822   5.8348900
H    0.7164445   1.2434149   4.7803879
O   -0.5775433  -0.5092575  -3.3460011
H   -0.3820464  -1.0490124  -4.1117014
H   -0.1526372  -0.9628492  -2.6182920
O    1.1926482  -2.7472234   3.0337371
H    1.9389091  -2.3015077   2.6333830
H    1.5787383  -3.2931749   3.7183703
O    3.5072988  -1.3945928  -1.1933521
H    3.9696242  -2.0767441  -1.6799486
H    2.5882013  -1.6594932  -1.2239915
O   -0.1263167  -0.2851805   4.0827023
H    0.2705701  -1.0954664   3.7636899
H   -1.0641284  -0.4022819   3.9322107
O   -2.8116417   2.3243035  -0.7072512
H   -2.9603598   1.4615811  -1.0938314
H   -2.6775893   2.1496694   0.2240834
O    2.7223774   1.4552204  -1.0689093
H    3.1539104   0.6107736  -1.1975174
H    1.9922613   1.2640496  -0.4804916
O   -3.1135187  -0.3197299  -1.8746744
H   -2.3706100  -0.3990672  -2.4727075
H   -3.8773762  -0.5270175  -2.4126379
O   -2.9709660  -0.3305778   3.4109732
H   -3.0224663  -0.7970420   2.5769408
H   -3.7864799  -0.5520378   3.8601323
O   -2.7155834  -1.4762297   0.8315221
H   -2.8145045  -1.1841671  -0.0744388
H   -2.0765236  -2.1871114   0.7856840
O   -0.5961638  -3.5232204   0.8878618
H   -0.0375619  -3.3944150   1.6541675
H   -0.7767295  -4.4629832   0.8782052
O    3.3011797  -1.2721175   1.8043687
H    3.2303631  -0.3394537   2.0067902
H    3.4983444  -1.2998550   0.8683089
O    0.5818063  -1.5539264  -0.9213647
H    0.2286857  -2.2810747  -0.4091025
H    0.4935112  -0.7922683  -0.3487111
O    0.5046825   4.3221914   0.5867321
H    1.4507547   4.1798349   0.6098271
H    0.2218396   4.2002939   1.4928183
O   -1.9827843   1.9632693   1.9425345
H   -2.3474940   1.3067192   2.5356451
H   -1.5820739   2.6121811   2.5206312
O    0.5533351   2.1884635  -2.9016689
H    1.3522292   1.9484446  -2.4326161
H    0.1545591   1.3516598  -3.1395521
O    0.4742214   0.8310972   0.7062861
H    1.0997539   0.9561158   1.4196799
H   -0.3624316   1.1236992   1.0671837
O    2.6963153   1.4835221   2.4831745
H    2.3491581   1.7604026   3.3309188
H    3.0167385   2.2903307   2.0803842
O   -0.3624967   3.9287408   3.3267146
H   -0.6830748   4.6778092   3.8286882
H    0.1422486   3.4158481   3.9576065
O   -0.7870911   3.5687227  -1.3516310
H   -0.2727033   3.8575110  -0.5743331
H   -0.2414880   3.0346819  -1.9593343
H   -1.5936004   3.0886880  -1.0846196
64
   Energy =    -1191.750015      kJ/mol
O    2.0966723   3.3693374   0.5153944
H    2.4478147   2.6196580   0.0352579
H    1.7054884   2.9885716   1.3014248
O   -1.5844023   2.1156380   1.0868989
H   -2.3325039   1.5359588   1.2289107
H   -1.1248123   1.7348332   0.3388241
O    0.9747428  -0.7124885   1.4366348
H    0.0691227  -1.0216936   1.4268507
H    0.9411988   0.1120355   1.9212855
O   -0.1319461   1.2505069  -1.2815304
H   -0.4132338   0.3427306  -1.3940943
H    0.8229895   1.2022251  -1.2413023
O    2.7912906   1.2254933  -1.1760099
H    3.1844965   1.3934459  -2.0321829
H    3.0377358   0.3235708  -0.9719222
O   -3.8637071   3.7860760  -2.5753687
H   -4.4921507   4.4857231  -2.7525797
H   -3.7986503   3.3074983  -3.4015541
O   -4.4203540   1.1682630  -1.1541862
H   -4.3330563   2.0406274  -1.5378669
H   -4.1827139   0.5701238  -1.8624290
O    1.5069408   0.1154616  -4.5443016
H    0.7120958   0.6326840  -4.4156403
H    1.4075993  -0.6283043  -3.9503363
O   -1.6220904   4.3669520  -0.8110711
H   -2.3126558   4.2136357  -1.4556366
H   -1.7508277   3.6826035  -0.1546069
O   -1.7441947  -1.7856701   1.0939523
H   -1.9322018  -2.5859289   1.5839425
H   -2.4888513  -1.2127613   1.2759226
O    2.9999913  -1.5714479  -0.3462331
H    3.7298494  -1.9869098   0.1126240
H    2.3719510  -1.3601890   0.3442640
O    1.4610037   3.9307267  -3.4389174
H    0.7433759   3.3956355  -3.7773534
H    2.2442608   3.4001545  -3.5833222
O   -3.8119525   0.2039360   1.4362295
H   -4.1626714   0.4944744   0.5945437
H   -4.5354270   0.3230459   2.0512488
O   -0.6936386   2.0933973  -4.0290870
H   -1.6138170   2.0486189  -4.2881582
H   -0.6966561   1.8795721  -3.0962843
O   -1.2199489  -1.4270029  -1.7485260
H   -0.4053798  -1.8577065  -2.0070271
H   -1.3590180  -1.7014846  -0.8423413
O   -3.5380376   1.8675341  -4.7255075
H   -3.6230410   0.9682176  -4.4095082
H   -3.7936948   1.8230128  -5.6466527
O   -3.5201614  -0.6492227  -3.3211003
H   -4.0323992  -1.4348933  -3.5113249
H   -2.7422350  -0.9741894  -2.8682446
O    0.7865182   2.0121308   2.7515290
H   -0.0865423   2.1593086   2.3882725
H    0.7305673   2.3383930   3.6494564
O    3.6029528   1.9491369  -3.8731997
H    3.0174939   1.2917753  -4.2486525
H    4.3548819   1.9662646  -4.4649434
O    1.4089993  -2.2137021  -2.6786956
H    2.0143171  -2.1083289  -1.9449803
H    1.7035806  -3.0102198  -3.1198675
O    0.7960190   4.6075185  -1.1674894
H    1.0699647   4.3366371  -2.0640175
H   -0.1671431   4.5087098  -1.0460756
H    1.2915328   4.1197620  -0.4828397
64
   Energy =    -1191.655117      kJ/mol
O   -0.4094929   1.4844300  -3.1455037
H    0.5223088   1.2685423  -3.1140488
H   -0.5927062   1.8799633  -2.2935427
O   -1.5629966  -0.2619182   0.1522336
H   -1.5944510  -0.6753882   1.0147325
H   -0.7913258  -0.6416304  -0.2675212
O    1.7523139   1.2985290   0.6044398
H    1.4991883   0.7956682   1.3783323
H    0.9484195   1.7409684   0.3326816
O    0.6825620  -1.4454304  -1.3741052
H    1.2601754  -1.6769512  -0.6470480
H    1.1957082  -0.8345480  -1.9026456
O    2.2050463   0.4422747  -3.0179752
H    2.9536147   0.6975489  -2.4791509
H    2.5854726  -0.0772974  -3.7259102
O   -2.2203380  -4.3709104  -1.4051852
H   -1.4337200  -4.4336580  -1.9466148
H   -2.7225283  -5.1566738  -1.6202016
O   -0.6088655  -3.7346920   1.0755466
H   -1.0831542  -3.9616213   0.2759188
H    0.2507046  -3.4451714   0.7703117
O    3.7872212  -2.9924658  -2.8421322
H    4.1149750  -2.6076764  -2.0295033
H    3.5661767  -3.8937718  -2.6083842
O   -2.8513380  -1.6041120  -2.1347506
H   -2.5848908  -1.1661442  -1.3266409
H   -2.7318634  -2.5360366  -1.9528342
O    1.1986252  -0.5252708   2.8450577
H    0.3043309  -0.8315480   2.9943335
H    1.5213060  -0.2943142   3.7159121
O    4.1311443   1.1350064  -0.9136825
H    4.6535622   1.9358329  -0.8735858
H    3.3798261   1.3104352  -0.3474697
O    0.1117511  -2.1262985  -4.8896148
H    1.0163875  -1.8619346  -5.0557354
H    0.1854609  -2.8714358  -4.2936379
O   -1.4814562  -1.6096739   2.7853127
H   -2.2086426  -1.8070074   3.3753217
H   -1.3058737  -2.4364837   2.3365282
O    0.3345776  -4.0543878  -2.6778602
H    1.1016096  -4.6098302  -2.5400306
H    0.5483535  -3.2354846  -2.2311514
O    2.1682327  -2.4773421   0.9188959
H    3.0362851  -2.2050846   0.6218906
H    1.9573338  -1.8720009   1.6294836
O    2.7244340  -5.6256951  -2.1307542
H    3.0252771  -6.4827536  -2.4320770
H    2.6952761  -5.7035625  -1.1773719
O    2.4997499  -5.4091645   0.7125164
H    1.9020917  -5.8556139   1.3119653
H    2.4110597  -4.4819336   0.9321254
O   -0.8440086   2.4736895  -0.4251702
H   -1.4379302   3.1781940  -0.1667484
H   -1.2935276   1.6717354  -0.1593628
O    2.9588410  -1.4679472  -5.0722666
H    3.3480897  -2.0610483  -4.4299523
H    3.5524132  -1.5038019  -5.8220918
O    4.6398080  -1.6589784  -0.3421458
H    5.5372827  -1.8259468  -0.0548969
H    4.6119537  -0.7164429  -0.5055536
O   -1.5244397  -0.5600057  -3.9346131
H   -2.0436209  -0.9911317  -3.2297962
H   -1.0982535   0.2564137  -3.6121068
H   -0.8700957  -1.1735724  -4.3187426
64
   Energy =    -1191.650169      kJ/mol
O    1.4548341  -3.8761448   4.2650714
H    1.2100002  -4.4003191   5.0274026
H    1.0087013  -3.0396985   4.3961225
O    1.5118882   1.2362057   5.4098865
H    1.3532235   1.5025023   6.3152940
H    2.4245732   0.9484876   5.4011815
O    2.1295259  -2.4227085  -2.7500214
H    2.0319014  -2.8995421  -3.5740058
H    1.2370690  -2.3378330  -2.4151061
O   -2.0481372   1.5136402   1.5423571
H   -2.8164214   2.0820042   1.5928827
H   -1.4179711   1.9084579   2.1447366
O   -1.8168472  -3.5876377   0.6323801
H   -2.0225783  -2.8584393   1.2170130
H   -2.6243041  -4.0999538   0.5950067
O    0.1556914   2.4490414   3.0834008
H    0.8139073   2.8623083   2.5249981
H    0.6429945   2.1603108   3.8547773
O    5.0044082  -0.3558933   0.1384064
H    4.5661339  -0.2137603  -0.7003815
H    4.5366499   0.2101582   0.7521157
O    0.9410503  -3.9586629   1.3890619
H   -0.0003103  -3.9767538   1.2177017
H    1.0155933  -4.0998607   2.3326496
O    3.5812298   0.0741317  -2.3950284
H    4.1880309   0.1474999  -3.1314120
H    3.1104634  -0.7439492  -2.5530599
O    2.1573274   3.4228011   1.1405162
H    2.0804340   3.1995117   0.2131109
H    2.5068569   4.3136805   1.1443014
O    1.8655088   2.3265702  -1.5369649
H    2.4327870   1.6304712  -1.8678618
H    1.6159525   2.8230097  -2.3161444
O   -0.1181114   0.4875456  -0.3583661
H    0.3987837   1.1935859  -0.7458939
H   -0.7716756   0.9357173   0.1781478
O   -2.0051358  -1.3456213   2.3656884
H   -1.3006045  -1.3063102   3.0121723
H   -2.1339270  -0.4364666   2.0960556
O   -0.3964666  -2.1316565  -1.5246228
H   -0.4474004  -1.2355859  -1.1924867
H   -0.9238906  -2.6444414  -0.9124735
O    3.9378576  -2.5800609   3.4008733
H    3.1547030  -3.0255110   3.7235099
H    3.9848192  -1.7748218   3.9158837
O    3.3800995   0.9932402   2.1649917
H    3.0016750   1.8229301   1.8747146
H    2.7333054   0.3340526   1.9140328
O    3.1110622  -3.8965753  -0.4011066
H    2.8022568  -3.4581490  -1.1937433
H    2.3198860  -4.0372985   0.1185937
O    1.6315996  -1.1030961   1.2910136
H    1.0077307  -0.6520417   0.7225166
H    1.3892830  -2.0267282   1.2274712
O    0.5049057  -1.1738317   4.0409335
H    0.9211416  -1.0484699   3.1883589
H    0.7436031  -0.3936637   4.5411461
O    4.1816732   0.0591553   4.7532091
H    5.0688038   0.2917021   5.0266549
H    4.0848503   0.4586513   3.8889873
O    4.6359534  -2.6324888   1.0568206
H    4.0206607  -3.1407218   0.4953050
H    4.7751101  -1.7326449   0.7059614
H    4.3323518  -2.6085119   1.9838787
64
   Energy =    -1191.574747      kJ/mol
O   -0.8519428   5.4569498  -2.4231779
H   -0.2307373   5.2347763  -1.7299290
H   -1.6701307   5.6405244  -1.9619620
O   -3.6651292   2.9153816  -1.1911060
H   -4.2446848   2.3743404  -0.6551573
H   -2.7829056   2.6668714  -0.9158324
O    0.9241161   4.8420863   2.3236989
H   -0.0159322   4.9204774   2.1624067
H    1.1499804   5.6327404   2.8132933
O   -0.0569474   0.0202028  -2.2454197
H    0.4480246  -0.5593692  -1.6753752
H   -0.4565338   0.6536591  -1.6496722
O    1.0702304   4.4246328  -0.5965948
H    1.2481321   4.6413509   0.3184110
H    1.9026321   4.0900771  -0.9298082
O   -2.5636263  -0.6375568  -3.5460335
H   -2.5723440  -1.3283890  -4.2082465
H   -1.6492303  -0.5826677  -3.2690526
O   -2.9384794  -0.6684584  -0.5156740
H   -3.0292473  -0.7075771  -1.4675574
H   -3.7172946  -0.1975094  -0.2198612
O    2.4741379   1.1454257   0.1398388
H    2.3285264   1.3996569   1.0508904
H    2.2118296   0.2258191   0.1028340
O   -2.8288839   2.2621979  -3.8938308
H   -2.7700322   1.3072119  -3.9135694
H   -3.2337683   2.4599156  -3.0495397
O   -3.3048416   2.1821941   2.5327426
H   -3.0616693   3.0996406   2.4102256
H   -2.4759892   1.7061899   2.4850462
O    1.7914613   2.1002886   2.8307023
H    1.5547446   3.0264047   2.7846013
H    2.3366032   2.0310246   3.6142034
O    1.1853206   2.2238440  -3.6771803
H    0.8860543   1.4228963  -3.2473271
H    1.9248771   2.5187740  -3.1462154
O   -5.0700971   1.0440113   0.5819762
H   -4.6043259   1.3818105   1.3466984
H   -5.9606501   0.8855981   0.8945014
O   -0.9466362   2.3330633  -0.4365186
H   -0.1649424   2.8798893  -0.5125934
H   -0.8078854   1.8266803   0.3635912
O   -1.8345250   4.7105534   1.3650056
H   -1.6252246   4.0019105   0.7568363
H   -2.3842830   5.3072893   0.8575378
O    1.4243962  -1.5596333  -0.2564590
H    0.6734002  -1.8517526   0.2597993
H    1.9474463  -2.3503204  -0.3871636
O   -1.0340650  -1.9155185   1.1908632
H   -1.4225823  -2.6281995   1.6978063
H   -1.7434214  -1.6083915   0.6266489
O   -3.3952415   5.8059562  -1.0343997
H   -4.1222839   6.3409735  -1.3522315
H   -3.6866144   4.9037985  -1.1650308
O    3.3001173   2.9991954  -1.8153041
H    3.2205670   2.3070498  -1.1592115
H    4.2421748   3.0845610  -1.9605344
O   -0.7303793   0.8854212   2.0343340
H    0.1092623   1.0901787   2.4453421
H   -0.7158676  -0.0646222   1.9200615
O   -0.7904838   3.6275035  -4.0645185
H   -0.8321685   4.3669205  -3.4291363
H    0.0122566   3.0892773  -3.9299600
H   -1.5962960   3.0787350  -4.0232220
64
   Energy =    -1191.456274      kJ/mol
O   -1.5417648   0.9399292   4.0513936
H   -1.7203173   0.8541834   4.9876723
H   -1.5057879   1.8841642   3.8998117
O    0.6816171  -1.5302074  -0.1541247
H    0.7333367  -0.8307080   0.4969337
H    1.0309788  -1.1388777  -0.9545363
O   -2.9423152   6.1986240  -0.3395670
H   -2.0139499   5.9664781  -0.3296965
H   -2.9528581   7.1490063  -0.2277025
O    2.7442215   2.4146872   1.5046183
H    2.0623900   1.7732320   1.7033447
H    3.5490368   2.0208470   1.8407931
O    1.3409378   4.8998022   2.0936319
H    1.8897678   5.5625086   2.5125079
H    1.9268800   4.1558785   1.9554273
O    1.6802812  -0.1559122  -2.5737644
H    2.3440812  -0.5936462  -3.1063146
H    0.9739936   0.0439598  -3.1878168
O   -4.5170468   2.1709842  -1.5770178
H   -4.2816749   2.9966886  -1.9997039
H   -3.7918624   1.5813210  -1.7825807
O   -1.2361132   3.5861924   2.8266492
H   -1.2765340   3.1940154   1.9546317
H   -0.4258570   4.0954301   2.8230350
O   -3.7297267   4.7203386  -2.7281125
H   -4.3135129   5.2179414  -3.3003331
H   -3.5710707   5.3011000  -1.9842068
O   -0.6437408   0.5996854  -4.1191216
H   -0.9372592   0.4081057  -5.0096245
H   -0.8324960   1.5302424  -3.9995957
O   -1.2437842   3.2533657  -3.2923789
H   -0.4894111   3.8372783  -3.2160988
H   -2.0025395   3.8275569  -3.1901725
O    1.2043771   4.7864656  -2.7960424
H    1.6807302   4.0378317  -2.4375926
H    1.8399049   5.2273177  -3.3596070
O    2.1810129   2.5294207  -1.4267420
H    2.4311193   2.4314422  -0.5082115
H    2.0682760   1.6326691  -1.7413499
O   -0.2845350   5.1692076  -0.3307336
H    0.2785669   5.1518832  -1.1043404
H    0.3235095   5.1692159   0.4082746
O   -3.3309787   0.2843862   1.8456401
H   -2.9139523  -0.4135673   1.3408619
H   -2.7584977   0.4075576   2.6025718
O   -2.2982030   0.4351395  -1.6967047
H   -2.2520184  -0.3927546  -1.2188872
H   -1.7575612   0.2938826  -2.4736244
O   -3.8799375   4.3759296   1.7850088
H   -3.6615302   5.0098381   1.1021402
H   -3.0626952   4.2522202   2.2673595
O   -1.3465232   2.4502513   0.1589202
H   -1.6063607   1.8678976  -0.5546622
H   -0.9848077   3.2200767  -0.2796936
O    0.4107040   0.7025814   1.7628221
H   -0.1773906   1.2178919   1.2110512
H   -0.0524889   0.6214426   2.5963208
O   -2.1590747  -1.7705354   0.1907546
H   -2.4709481  -2.6747295   0.1588282
H   -1.2082716  -1.8419827   0.1087793
O   -4.5637304   2.1681648   0.8920531
H   -4.5352227   2.1641529  -0.0833222
H   -4.0463608   1.4295782   1.2648857
H   -4.2676925   3.0255396   1.2518523
64
   Energy =    -1191.258001      kJ/mol
O    2.6851755   4.3215785   2.0136172
H    2.5241851   3.3847254   2.1242500
H    1.8122511   4.7094717   1.9553680
O    0.4629934   5.0437449  -1.1384698
H   -0.3328178   4.9830384  -1.6665327
H    0.1550662   5.3014919  -0.2697934
O   -0.0474630   0.1236357   2.9148524
H    0.8275910   0.4840757   2.7726736
H   -0.0965928  -0.0206053   3.8596445
O    3.4978718   1.6330033  -2.6004477
H    3.2393094   0.8104968  -3.0157545
H    3.4729256   2.2769015  -3.3079955
O    2.3531915   1.3907936   1.8213879
H    3.1366409   0.8465855   1.7446038
H    2.1053917   1.5829946   0.9172280
O    3.1772732   3.8814313  -4.4238600
H    3.4594139   4.1785995  -5.2886946
H    2.2527466   3.6611519  -4.5360152
O    0.5215798   2.9695683  -4.2296365
H   -0.2502588   3.4163298  -3.8824756
H    0.2367019   2.0652700  -4.3597922
O    2.6441473  -1.1811389  -0.5585403
H    2.5352330  -1.1831817  -1.5093215
H    1.7924945  -1.4557181  -0.2192100
O    3.1852868   5.2969377  -1.8791564
H    3.2571296   4.8944693  -2.7444361
H    2.2442836   5.3315611  -1.7083773
O   -2.7190154   2.3344513  -1.2139665
H   -2.5108598   2.5466463  -0.3042985
H   -2.2102369   1.5451494  -1.3983525
O   -0.0304349  -1.7022182   0.6089175
H   -0.1003655  -1.2335574   1.4403728
H   -0.4293532  -2.5550646   0.7802896
O    4.7021801  -0.2756926   1.1706892
H    5.2976860  -0.9319401   1.5320244
H    4.1320724  -0.7684331   0.5807440
O   -1.7066432   4.3999014  -2.9251143
H   -2.4034899   4.8918609  -3.3589712
H   -2.1665202   3.7426766  -2.4031758
O    1.3241870   2.2960019  -0.7702613
H    2.0155898   2.0927915  -1.3999588
H    1.0768482   3.1988648  -0.9690409
O   -0.8858943   2.5635741   1.3202566
H   -0.1962056   2.4370406   0.6689733
H   -0.7921046   1.8205326   1.9160284
O    2.4732972  -0.9105334  -3.4947090
H    1.6332944  -0.7122238  -3.9081335
H    2.8878667  -1.5400652  -4.0843472
O   -0.1463643   0.0530402  -4.3899008
H   -0.4763737  -0.0055956  -3.4935154
H   -0.8471117  -0.3150494  -4.9277803
O   -0.0774968   5.3127507   1.7229278
H   -0.5851952   5.8695569   2.3128943
H   -0.5099255   4.4601475   1.7667957
O    5.1451561   2.1701495  -0.3726990
H    4.6842962   1.9002451  -1.1668092
H    5.1305247   1.3948042   0.1880834
O   -0.6337220   0.1752000  -1.5592085
H    0.0354648   0.8241533  -1.3426449
H   -0.5440389  -0.4962278  -0.8831960
O    4.2829182   4.4136365   0.1284261
H    4.6512438   3.5251215  -0.0360818
H    3.8711945   4.7812908  -0.6762475
H    3.6550846   4.4044235   0.8753704
64
   Energy =    -1191.126850      kJ/mol
O    3.4393284  -3.7375649   1.1347138
H    4.0489788  -4.1748306   1.7288319
H    2.7150750  -3.4607400   1.6956739
O    1.0633158  -0.1436442   3.6997225
H    1.7444389   0.3099340   3.2035477
H    1.2203081   0.1098209   4.6090960
O   -0.6318589  -3.0686114  -4.6540670
H   -1.0531373  -3.4917502  -3.9061837
H   -0.8554013  -3.6238823  -5.4007625
O   -2.6308136  -2.8813054   1.2951166
H   -2.1313734  -3.5986542   1.6847594
H   -2.3115906  -2.0971007   1.7411782
O   -0.6027398  -6.0702509  -0.3220690
H   -0.7299049  -5.8575613   0.6022920
H   -0.7613113  -7.0125296  -0.3751464
O   -1.6453425  -0.4619243   2.5522741
H   -0.8250660  -0.1867820   2.9612905
H   -1.8904856   0.2722084   1.9894195
O    1.2197787   0.8553840  -2.8082711
H    0.9143775   1.0268548  -1.9176650
H    0.4424504   0.5456287  -3.2726670
O    1.6477761  -4.4315345  -1.0724519
H    1.0199638  -5.0954105  -0.7878968
H    2.2826764  -4.3803909  -0.3582130
O   -1.0882783  -0.2436227  -4.2037931
H   -0.9364852  -1.1463422  -4.4829127
H   -1.4392106   0.1915553  -4.9805285
O   -2.2568025   1.5119452   0.4386870
H   -2.9507517   2.1673332   0.3697495
H   -2.4486103   0.8855824  -0.2589739
O   -2.2147134  -0.6056379  -1.5202273
H   -2.9012694  -1.2720953  -1.5021506
H   -1.9913449  -0.5167936  -2.4465450
O   -4.0571599  -2.8239897  -1.1192429
H   -4.9971124  -2.9925294  -1.0565125
H   -3.7431088  -2.8790451  -0.2169170
O   -0.7653845  -5.0188103   2.3578906
H   -0.1312938  -4.3116181   2.4747639
H   -0.9176687  -5.3525967   3.2417726
O   -1.6620938  -4.0967068  -2.2360650
H   -1.3838370  -4.7820314  -1.6288133
H   -2.4982420  -3.7907308  -1.8852286
O    3.7117738  -1.1678452  -0.2509644
H    3.5216007  -0.5093535   0.4169235
H    3.6609909  -2.0026127   0.2142620
O    0.6083164   0.9739796   0.0711893
H   -0.2789816   1.2852533   0.2491284
H    0.5121815   0.0287334  -0.0433490
O    2.0618190  -3.0483170  -3.4861710
H    1.2188601  -3.0560296  -3.9391744
H    1.9391631  -3.6370265  -2.7417061
O    0.3134620  -1.8519579  -0.5078298
H    0.6072957  -2.7040988  -0.8293401
H   -0.5817638  -1.7679235  -0.8354886
O    0.9964586  -2.6922531   2.2444247
H    0.9895347  -1.9285853   2.8211524
H    0.6868877  -2.3593486   1.4022895
O    2.9726194   0.9608459   1.6858047
H    2.2279972   1.1595540   1.1184388
H    3.5029874   1.7573342   1.6728603
O    2.9117046  -0.9365190  -2.5548405
H    3.2074643  -1.0359216  -1.6302698
H    2.5792671  -1.7809552  -2.9134470
H    2.2455815  -0.2285307  -2.6398003
64
   Energy =    -1191.030503      kJ/mol
O    2.2136810   2.8108741  -2.0633654
H    2.5498719   3.6984793  -1.9409563
H    2.3030112   2.4001249  -1.2036234
O    0.6474485   1.7179470   2.8807164
H    0.9680447   2.1783159   3.6560421
H    0.7299687   0.7904406   3.1015638
O    1.0422328  -3.5781576  -4.1736995
H    1.5038164  -4.1482059  -4.7883839
H    1.6221270  -3.5252609  -3.4142418
O    3.4800367  -2.4713015   2.4008544
H    3.8522849  -1.8517388   1.7736187
H    4.1117069  -2.4934654   3.1194313
O    4.6587252  -1.2708549  -2.4487654
H    5.5330138  -1.3843538  -2.8210406
H    4.2623202  -0.5769719  -2.9753019
O    0.9418313  -1.0753969   3.0924756
H    1.7312525  -1.5742364   2.8831324
H    0.2269177  -1.7027826   2.9869435
O   -2.5302186  -1.6043548  -2.1673827
H   -2.4043946  -1.4294994  -1.2349422
H   -2.1887065  -2.4894170  -2.2934211
O    3.1897905   0.7874947  -3.9270317
H    3.4816104   1.2439288  -4.7159299
H    2.8813817   1.4838629  -3.3475435
O   -1.3223222  -4.2260802  -2.5669420
H   -0.6155142  -4.0859880  -3.1967419
H   -1.8360373  -4.9427906  -2.9387944
O   -1.3909610  -2.7555702   2.5681370
H   -1.1308055  -3.3264913   1.8454894
H   -1.9804225  -3.2924608   3.0974148
O   -0.3788310  -3.9825545   0.2227979
H    0.5362132  -4.2542680   0.2914794
H   -0.6119617  -4.1542852  -0.6893479
O    2.4683279  -4.5553189   0.6686516
H    2.7941036  -5.4212628   0.9133201
H    2.8298059  -3.9672375   1.3314828
O    4.3740279  -0.6037338   0.4204944
H    3.6779227   0.0527540   0.4028148
H    4.5585977  -0.7821532  -0.5014338
O    2.4780316  -3.0641440  -1.7933681
H    3.2768677  -2.5512220  -1.9142943
H    2.6366294  -3.5704403  -0.9968995
O   -0.6951531   2.1329371  -1.8576343
H    0.2233969   2.3983215  -1.8987227
H   -0.8948744   2.1049842  -0.9221230
O   -1.8059912  -0.8069335   0.4360908
H   -1.7717204   0.1007517   0.7373951
H   -1.7523440  -1.3275504   1.2372969
O    0.7207795  -0.6831135  -4.5573916
H    1.5516913  -0.2756066  -4.3137216
H    0.8737344  -1.6217260  -4.4503276
O    0.6488042  -0.8237237  -1.1687737
H   -0.0824621  -1.0597847  -0.5983563
H    1.1468196  -1.6348845  -1.2680210
O    2.0476300   1.2534039   0.3215678
H    1.5092791   0.5703982  -0.0778477
H    1.6412759   1.4112198   1.1735196
O   -1.4487529   2.0393423   0.9531991
H   -0.8223376   2.0606022   1.6763887
H   -2.1643086   2.6068044   1.2392375
O   -1.2161855   0.1835897  -3.2800703
H   -0.9838565   0.9125246  -2.6743783
H   -0.4259076  -0.1667181  -3.7327632
H   -1.7005694  -0.5238094  -2.8140829
64
   Energy =    -1190.897532      kJ/mol
O   -2.3860937  -0.3506267   3.6937581
H   -2.6650416  -0.3476886   4.6091983
H   -2.1877638   0.5654890   3.5007594
O   -0.5630571  -2.0417428   2.0430677
H   -0.0161789  -1.3881860   1.6075922
H   -1.0429730  -1.5481112   2.7077931
O   -3.5552374   5.1041781  -0.6253314
H   -2.6101715   4.9803140  -0.5395445
H   -3.6879306   6.0412673  -0.4835301
O    2.5049429   2.1218977   1.6083431
H    3.2231964   1.7781661   2.1392025
H    1.9917778   1.3498363   1.3707847
O    0.4972469   4.1152441   2.1977623
H    0.8199443   4.8309190   2.7450531
H    1.2504474   3.5339089   2.0948561
O    2.0454956  -0.2780398  -2.1779097
H    1.3870646  -0.2981518  -2.8721109
H    2.6972234  -0.9251101  -2.4469860
O   -4.6657342   1.0075775  -2.1206465
H   -4.4135563   1.8440439  -2.5112634
H   -3.9096212   0.4386590  -2.2637415
O   -1.7911212   2.2682622   2.5759420
H   -1.0635944   2.8851777   2.6532169
H   -1.7303161   1.9370575   1.6801421
O   -3.8617183   3.6139958  -3.1266005
H   -4.4023193   4.0710364  -3.7705847
H   -3.8694525   4.1850886  -2.3587174
O   -0.1938032  -0.1487797  -4.0372865
H   -0.2380312  -0.3431202  -4.9733030
H   -0.4998153   0.7551323  -3.9655159
O   -1.1682161   2.4409039  -3.3720795
H   -2.0024849   2.9095652  -3.3863450
H   -0.5112204   3.1250142  -3.2447963
O    0.9351065   4.3407488  -2.6807540
H    1.6247889   3.7748855  -2.3343609
H    1.4015820   5.0010499  -3.1928618
O    2.7204923   2.5186042  -1.4295054
H    2.5855160   1.6141041  -1.7114844
H    2.7704875   2.4671588  -0.4751966
O   -0.8462196   4.3041930  -0.4008710
H   -0.1959190   4.4185708  -1.0936033
H   -0.3387992   4.3267621   0.4102187
O   -4.0475649  -0.9226252   1.3723183
H   -3.5245523  -1.5383797   0.8593315
H   -3.5325622  -0.7731326   2.1649566
O   -2.3463283  -0.6183263  -2.0823063
H   -1.6429186  -0.6840010  -2.7278704
H   -2.2616131  -1.4118228  -1.5540660
O   -4.3854379   3.1320250   1.4009415
H   -3.5729930   2.9660879   1.8786962
H   -4.1580389   3.8165711   0.7720237
O   -1.7274261   1.4745989  -0.1728173
H   -1.9424916   0.8936058  -0.9022316
H   -1.4786206   2.2996737  -0.5889888
O    0.8115271   0.0424415   0.4449000
H    1.2030412  -0.1707181  -0.4019359
H   -0.0027266   0.4948204   0.2253654
O   -2.2870023  -2.7457181  -0.1530106
H   -1.6405619  -2.6492567   0.5460325
H   -2.4454847  -3.6881027  -0.2044489
O   -5.0810967   1.0203633   0.3125399
H   -4.7951745   1.8542288   0.7309926
H   -4.9131171   1.0302456  -0.6486421
H   -4.6621039   0.2484588   0.7377389
64
   Energy =    -1190.857942      kJ/mol
O    2.4277347  -0.6379793  -4.5937937
H    3.0622238   0.0575447  -4.4219764
H    2.5792927  -1.2777240  -3.8983742
O    1.9869269   2.6274412  -2.4279597
H    2.0511649   3.1993755  -1.6633579
H    1.7759119   1.7668569  -2.0664094
O    4.9218598   0.1208109  -1.2630698
H    4.3905120   0.6150081  -0.6391388
H    4.8051854   0.5806672  -2.0941958
O    1.2871857  -0.0210533  -1.2553453
H    1.6980712  -0.8186406  -1.5883299
H    1.8624853   0.2670622  -0.5469166
O    2.4776172  -2.4277308  -2.4061520
H    3.2108975  -2.6686880  -1.8403862
H    1.8481303  -3.1405826  -2.2991947
O   -2.4283613   2.2132670  -1.5722716
H   -3.3724914   2.3515343  -1.6454273
H   -2.3390320   1.2905998  -1.3344549
O   -0.4866757   2.8571730   0.6988105
H   -1.1379163   2.6501250   0.0288343
H   -0.5158797   2.1127601   1.2995166
O    0.3072235  -3.2765622   0.6316790
H   -0.3332277  -2.7803612   1.1410492
H    1.1499801  -3.0597809   1.0299484
O   -0.5424386   2.0432378  -3.8087650
H    0.2469907   2.4073466  -3.4086682
H   -1.2188419   2.1444101  -3.1393668
O    3.0513556   1.2447774   0.6525322
H    2.9098636   0.9228180   1.5425734
H    2.7954145   2.1662546   0.6875348
O    4.7368635  -2.6162223  -0.5442871
H    5.5608565  -3.0737813  -0.7101985
H    4.9137562  -1.7079634  -0.7884712
O   -1.1558216  -1.9117736  -3.1996018
H   -0.7254531  -2.7221465  -2.9277011
H   -1.3973440  -1.4818768  -2.3794146
O    2.0766090   3.9662499   0.2133149
H    1.1653321   3.7581686   0.4185654
H    2.1775650   4.8819074   0.4726035
O   -1.5370458  -0.3796551  -0.7419416
H   -1.6591271  -0.7930985   0.1124658
H   -0.5917794  -0.2472714  -0.8112040
O   -0.2887504   0.7904422   2.8865625
H    0.6091459   0.4946407   3.0353410
H   -0.4982708   1.3173995   3.6574505
O   -1.6932963  -1.5599983   1.9288117
H   -1.3393968  -0.8133159   2.4115869
H   -2.4613127  -1.8287909   2.4325503
O    2.4394186  -0.1970141   3.1321515
H    2.6546614  -1.0525359   2.7612012
H    2.9983439  -0.1236790   3.9055050
O    4.2615224   1.5080774  -3.8565290
H    3.5762129   2.0703404  -3.4958874
H    4.7602528   2.0813074  -4.4383594
O    0.2195832  -4.2194562  -2.0385745
H    0.1673183  -4.0444894  -1.0991564
H    0.0190669  -5.1516474  -2.1202083
O    2.9970418  -2.7221851   1.7822953
H    3.2324497  -3.5084254   2.2744950
H    3.6187619  -2.6996148   1.0551048
O    0.0023099  -0.2346458  -4.5764329
H   -0.4471680  -0.9146940  -4.0400657
H   -0.2221588   0.6641614  -4.2699285
H    0.9680136  -0.3740930  -4.5889390
64
   Energy =    -1190.775915      kJ/mol
O    4.3859033   2.5281927  -0.7560740
H    4.2060337   1.7491653  -0.2301325
H    5.1495494   2.9273417  -0.3396895
O    1.5897279  -0.0818918   2.7210939
H    1.8180300  -0.3694627   3.6048543
H    1.1829786  -0.8482918   2.3173153
O    0.7322092  -0.5647414  -5.1266978
H    1.2600362  -1.3422571  -5.3075818
H    0.8146740  -0.4335331  -4.1823275
O    2.1996589  -4.1700854  -0.2734163
H    3.0122166  -3.6959724  -0.4489672
H    2.4855188  -5.0180955   0.0657213
O    4.8333339  -1.6819530  -3.9313916
H    4.5877875  -0.7685122  -3.7858438
H    5.7417578  -1.6412703  -4.2296570
O    0.5835205  -2.0635471   0.9884690
H    1.0341001  -2.8293649   0.6330082
H   -0.3317288  -2.1859346   0.7370904
O   -1.7147725   1.7883860  -3.0912654
H   -1.6628301   1.3437419  -2.2454257
H   -1.9382001   1.0957817  -3.7127400
O    3.6861899   0.9054106  -3.1337569
H    2.8812040   0.5545462  -2.7533058
H    4.0523555   1.4629686  -2.4475331
O   -2.1680415  -0.3913952  -4.9674004
H   -1.2613842  -0.4713993  -5.2630744
H   -2.6859857  -0.4230780  -5.7715032
O   -2.1977499  -1.8950466   0.1478897
H   -2.2210189  -2.1090497  -0.7845868
H   -3.0211564  -2.2392922   0.4933572
O   -1.8337977  -2.2509067  -2.6384049
H   -2.0098267  -1.7501053  -3.4346856
H   -0.9571786  -2.6112527  -2.7708472
O    0.9412189  -3.0853299  -2.6648492
H    1.4936309  -3.2317480  -3.4324779
H    1.3603303  -3.5902048  -1.9682157
O    4.3408683  -2.4215252  -1.0247474
H    4.1198505  -1.5811445  -0.6237951
H    4.5487543  -2.2060463  -1.9337048
O    2.5032163  -2.9433184  -5.1251343
H    3.3574711  -2.6168258  -4.8431723
H    2.7059903  -3.6078484  -5.7832634
O    1.5213206   3.0990891  -1.0685758
H    1.1503801   2.8180020  -0.2323674
H    2.4672790   3.0125801  -0.9522569
O   -1.0685549   0.6746360  -0.5892758
H   -1.4928069  -0.1001626  -0.2211066
H   -0.7296006   1.1463890   0.1712572
O    1.8145692   2.2455274  -5.0186478
H    1.4221949   1.4414439  -5.3582701
H    2.5938749   1.9514065  -4.5474506
O    1.2332793  -0.2660569  -2.1121294
H    0.4584998   0.0212266  -1.6293912
H    1.1509383  -1.2186583  -2.1524002
O    3.1854955   0.1016710   0.2075578
H    2.4658338  -0.0230832  -0.4108068
H    2.7852665  -0.0187177   1.0684728
O    0.3646747   2.1830860   1.4228464
H    0.7614942   1.5166669   1.9834453
H   -0.0314386   2.8047308   2.0331767
O    0.3465112   3.1123573  -3.2045108
H    0.8086540   3.1191594  -2.3451137
H    0.9280542   2.7866697  -3.9171966
H   -0.4805159   2.5965377  -3.1582299
64
   Energy =    -1190.756439      kJ/mol
O    2.7368461   2.8437067  -0.1604138
H    2.4303831   2.5070293   0.6813581
H    2.7526093   2.0774737  -0.7335540
O   -0.8340217   2.5813295   1.0405732
H   -1.6231158   2.2074251   1.4322074
H   -0.1209582   2.2779426   1.6021319
O    0.7709076  -0.6770481   0.9070467
H    1.0746312  -1.1834392   0.1539389
H   -0.1701772  -0.8464596   0.9459118
O   -0.3389751   1.7157089  -1.7150973
H    0.5709658   1.4201244  -1.6929908
H   -0.5554866   1.8934166  -0.8000049
O    2.4152879   0.7396353  -2.0228067
H    2.3451036  -0.2090295  -1.9181146
H    2.4841348   0.8719397  -2.9681146
O   -3.0798417   5.3506705  -1.8081298
H   -3.4538758   6.1566497  -2.1635836
H   -2.6480439   4.9370179  -2.5553202
O   -3.9769009   2.6802306  -0.7346293
H   -4.1267546   2.1166555  -1.4934298
H   -3.7925953   3.5416377  -1.1086085
O   -0.5393861   0.2746814  -4.3183014
H   -1.3412996   0.5833370  -4.7396299
H   -0.5708107   0.6506515  -3.4388071
O   -0.6038947   5.0778160  -0.2606164
H   -0.7856116   4.2896307   0.2508464
H   -1.4192896   5.2519085  -0.7303763
O   -2.1283099  -1.0567239   1.1168539
H   -2.6228393  -0.2834256   1.3875968
H   -2.4487862  -1.7570792   1.6848756
O    1.8316183  -2.0388246  -1.4758142
H    2.4121229  -2.7914187  -1.3641550
H    1.1718735  -2.3359452  -2.1021587
O    1.2627145   4.0948237  -3.7604154
H    1.6371553   3.2933946  -4.1255959
H    0.3173359   3.9848663  -3.8605148
O   -3.4289951   1.4428345   1.7529020
H   -3.7326879   1.8763147   0.9555835
H   -4.0315452   1.7429070   2.4331527
O   -1.6314471   3.5564058  -3.5607864
H   -1.2960550   2.9645450  -2.8876859
H   -2.1288334   2.9906920  -4.1510626
O   -2.6026490  -1.2395611  -1.7849029
H   -1.8839031  -1.7371066  -2.1743951
H   -2.4013564  -1.2201422  -0.8495124
O   -3.0465251   1.5708018  -5.2036134
H   -3.5661713   1.6748040  -6.0004839
H   -3.6666490   1.2385923  -4.5548188
O   -4.4422462   0.6332518  -2.8683043
H   -5.3233374   0.2691363  -2.7849406
H   -3.8697074  -0.0371855  -2.4960619
O    1.6406119   1.6345519   2.2624526
H    1.4584479   0.7546593   1.9331253
H    2.0520574   1.4910786   3.1144968
O    2.0855675   1.4653825  -4.8380203
H    1.2361270   1.0276587  -4.8899808
H    2.5037624   1.2774263  -5.6780421
O   -0.3274346  -2.4820651  -3.3489041
H   -0.3835484  -1.6642204  -3.8426982
H   -0.5414492  -3.1624075  -3.9870132
O    1.5484935   4.6272765  -1.3603692
H    1.4486369   4.4018332  -2.3045035
H    0.6851604   4.8210627  -0.9489223
H    2.0222021   3.9247933  -0.8763207
64
   Energy =    -1190.607140      kJ/mol
O    2.1841367  -2.4492364   2.9190958
H    2.7346215  -2.4596520   3.7018533
H    2.7782218  -2.1993094   2.2116704
O    5.2490774  -2.9115361  -1.5142090
H    6.1681873  -3.1575445  -1.4114068
H    4.8653171  -3.6256729  -2.0227244
O   -3.5351330  -0.5610384  -0.8239828
H   -2.8125492   0.0664349  -0.8228629
H   -4.3194065  -0.0235325  -0.7151078
O    2.8370258   1.2568011   0.2119603
H    2.9329104   1.4577736  -0.7187746
H    3.1321149   0.3500399   0.2929406
O    0.4095295   1.9316406   1.5042861
H    0.4684035   2.7228767   2.0393847
H    1.2818294   1.8349739   1.1227108
O    3.9909841  -0.8034897  -3.2462633
H    4.5144644  -1.3945863  -2.7055003
H    3.4076881  -1.3816059  -3.7375866
O   -1.5496653  -4.7426573  -1.5510564
H   -0.6019380  -4.7237148  -1.6826062
H   -1.8753485  -3.9911293  -2.0460184
O   -0.0880541  -0.8601842   1.9995494
H    0.1252819   0.0726947   2.0082657
H    0.6483776  -1.2785680   2.4450542
O   -2.7306693  -2.4217177  -2.8970669
H   -3.1193668  -1.8492634  -2.2359606
H   -3.4513632  -2.6224250  -3.4938651
O    2.0966125  -2.6475781  -4.6317312
H    2.0099193  -2.5465493  -5.5794278
H    1.3123748  -2.2320590  -4.2737281
O   -0.0964971  -1.2533384  -3.3708216
H   -0.1215607  -0.2992112  -3.4405662
H   -1.0157964  -1.5139342  -3.3176242
O    0.1922078   1.6287994  -3.2771611
H   -0.0897497   2.3454354  -3.8453020
H    1.1290766   1.7776325  -3.1507615
O    3.0225544   1.8141606  -2.7218038
H    3.6801580   2.4608980  -2.9770282
H    3.4135646   0.9714027  -2.9514155
O   -1.1696158   0.9685029  -0.7881168
H   -0.7155194   1.3041708  -1.5607583
H   -0.7091248   1.3646230  -0.0485980
O    0.7376544  -4.6781498   1.6896350
H    1.1658619  -4.7507412   0.8368630
H    1.2112960  -3.9769610   2.1366799
O    1.3683917  -4.6090578  -1.1848434
H    2.0983586  -4.6739690  -1.8002994
H    1.2313822  -3.6684274  -1.0739647
O   -2.5160552  -2.1597358   1.4251137
H   -1.7614271  -1.6363470   1.6942827
H   -2.9202025  -1.6530447   0.7209970
O    0.7337475  -1.9100524  -0.6385024
H    0.3822196  -1.4879795  -1.4221694
H    0.3264847  -1.4409384   0.0894539
O    3.4307469  -1.7042577   0.4246089
H    2.5958319  -1.8074501  -0.0315923
H    4.0716778  -2.1201592  -0.1516590
O    3.5672447  -4.6420321  -3.1588434
H    3.1115711  -4.0778870  -3.7833056
H    3.7382704  -5.4484453  -3.6449498
O   -1.5951670  -4.3819983   0.9121437
H   -0.6930156  -4.4830445   1.2700516
H   -1.9690389  -3.5085393   1.1345731
H   -1.6146101  -4.5412692  -0.0503740
64
   Energy =    -1190.511024      kJ/mol
O   -1.1572816   3.7318786   0.9486552
H   -2.0837270   3.5140241   1.0491023
H   -0.8208523   3.7665452   1.8439008
O   -3.2966884   0.3656314  -0.2207659
H   -3.8017587  -0.4462174  -0.1800626
H   -2.6012978   0.2478987   0.4260897
O   -1.3352010   1.4545122   4.0015453
H   -1.0081302   0.8618092   4.6779912
H   -0.7732363   2.2263581   4.0671268
O    1.4235136  -1.0085735   0.2473285
H    1.0079401  -1.4162612  -0.5122376
H    1.7026450  -1.7446066   0.7915640
O    0.2573837   3.8216998   3.5028557
H    0.4291592   4.6466160   3.9565713
H    1.1137588   3.3988969   3.4419405
O   -0.0989734  -1.9328918  -2.0379297
H    0.2574770  -2.3515208  -2.8212202
H   -0.7895240  -2.5259324  -1.7424739
O   -2.1775295  -3.5826518  -0.8575217
H   -2.9982390  -3.1862944  -0.5656519
H   -2.4325026  -4.4416429  -1.1936380
O    1.6773411  -0.5089223   3.7117230
H    1.8757728  -1.3473163   3.2951038
H    1.0109053  -0.7182073   4.3658746
O   -0.9936673   0.8602194  -1.9554231
H   -1.8194636   0.7052772  -1.4972696
H   -0.6160609  -0.0116172  -2.0701644
O   -5.0957825  -1.5317293   2.8473476
H   -5.8009249  -1.7301309   3.4631904
H   -4.8997658  -0.6071006   2.9973156
O   -0.5810743  -0.9209300   5.5241429
H   -0.6748147  -1.3212345   6.3883306
H   -1.1817430  -1.4137070   4.9653770
O    2.2387994   1.6751170   0.4038667
H    2.1068699   0.7276828   0.3753307
H    2.4109370   1.8654118   1.3258253
O   -4.6330275  -2.2556684   0.0800792
H   -5.4626331  -2.4056885  -0.3728003
H   -4.8804472  -2.1190250   0.9943895
O   -1.0227899   0.0851537   1.4762878
H   -0.1535998  -0.2274140   1.2259656
H   -0.8734488   0.5983033   2.2701555
O   -4.1306205   1.1256370   3.2251545
H   -4.2218170   1.7799639   2.5327740
H   -3.2389148   1.2448053   3.5515148
O    2.0763219  -3.0135495   2.2272155
H    1.2407575  -3.4630884   2.1023225
H    2.7142796  -3.7188704   2.3339095
O   -0.5767323  -3.9147625   1.6837096
H   -1.0344518  -3.8726297   0.8443235
H   -1.1288907  -3.4131460   2.2831703
O   -3.9768441   2.9798617   0.8484307
H   -4.6130383   3.4969608   0.3547540
H   -3.8718255   2.1776340   0.3373015
O    2.5979417   2.1300227   3.2831077
H    3.4723195   2.2485766   3.6535934
H    2.3550617   1.2360960   3.5234314
O   -2.1826030  -2.0022678   3.3169362
H   -1.8722201  -1.3179383   2.7243090
H   -3.1367514  -1.9460030   3.2691205
O    0.2415712   2.5898743  -0.7035865
H   -0.2400541   1.8952290  -1.1911216
H   -0.3388124   3.0388066  -0.0603133
H    1.0394403   2.2312199  -0.2712007
64
   Energy =    -1190.403057      kJ/mol
O    0.8710648   0.9278488  -3.1919346
H    0.6351301   1.4371851  -2.4168458
H    1.5538230   0.3304141  -2.8873622
O   -1.5155346  -0.1347563  -0.2334408
H   -0.7782925  -0.7343625  -0.3465676
H   -1.8922397  -0.3751581   0.6128166
O    2.0136493   0.3364753   0.6441342
H    1.4615617  -0.0982036   1.2938301
H    1.4790250   1.0620580   0.3223300
O    0.3467691  -2.3546835  -0.9276824
H    1.0542361  -1.9466554  -1.4265359
H    0.7844726  -2.7621045  -0.1805044
O    2.5787079  -1.1875132  -2.4378852
H    2.9076440  -1.8047597  -3.0910766
H    3.2818668  -1.1250742  -1.7917271
O   -3.4351070  -3.7593428  -2.4463027
H   -2.5948574  -4.1221585  -2.7259393
H   -4.0820153  -4.2029228  -2.9945705
O   -2.1322608  -3.6087997   0.2873950
H   -2.7289365  -3.7444169  -0.4484293
H   -1.3887689  -3.1393761  -0.0903782
O    2.9037055  -4.8462751  -2.1105372
H    2.2928177  -5.5353492  -1.8500675
H    3.3344746  -4.5875221  -1.2960827
O   -2.6499251  -0.9538641  -2.7834795
H   -2.9836239  -1.8455138  -2.6862317
H   -2.3941240  -0.6958604  -1.8981258
O    0.4419097  -1.2444446   2.4887914
H   -0.5030648  -1.3239730   2.6174370
H    0.7318640  -2.1337265   2.2864171
O    4.3777147  -0.9942077  -0.1237998
H    3.6609211  -0.4762528   0.2419610
H    5.1486633  -0.4346397  -0.0322940
O    0.3047701  -2.6917130  -4.8853687
H    1.2549413  -2.8047422  -4.8695522
H   -0.0269582  -3.3691724  -4.2964237
O   -2.5187160  -1.4074378   2.2620716
H   -3.2635037  -1.3585881   2.8610342
H   -2.6415090  -2.2330031   1.7938673
O   -0.6405465  -4.4502964  -2.7565602
H   -0.2384606  -5.2747019  -2.4835512
H   -0.2629669  -3.7941201  -2.1711394
O    1.3823190  -3.7515736   1.3619715
H    0.9651914  -4.6128819   1.3639218
H    2.3033764  -3.9318255   1.1748519
O    0.7321789  -6.7282762  -1.4797892
H    0.3156800  -6.6728365  -0.6199599
H    0.7630880  -7.6654540  -1.6710834
O   -0.5233013  -5.9984914   1.0363547
H   -0.8998083  -6.5055018   1.7554056
H   -1.1687753  -5.3137112   0.8623121
O    0.1002097   2.2485853  -0.7164412
H   -0.2680303   3.1170029  -0.5548818
H   -0.6141715   1.6442590  -0.5156913
O    3.1364876  -3.2355827  -4.4280776
H    3.1546354  -3.9071948  -3.7465653
H    3.8514251  -3.4735265  -5.0180763
O    4.1160609  -3.8390615   0.3760758
H    4.9095584  -4.2008342   0.7701995
H    4.3018591  -2.9055004   0.2771112
O   -0.7492484  -0.5526617  -4.2940853
H   -0.1174732   0.0591817  -3.8713638
H   -0.3151076  -1.3872174  -4.5533614
H   -1.5208781  -0.7178766  -3.7200841
64
   Energy =    -1190.237811      kJ/mol
O   -1.4740399   3.1975589  -3.6117441
H   -2.2264267   3.3919742  -3.0532032
H   -0.7649782   3.7306368  -3.2527027
O   -2.2972678   1.4788038  -0.3602116
H   -2.4145338   1.3547438   0.5814407
H   -1.4052282   1.8139513  -0.4484889
O    0.6758403   6.6886691  -0.6246734
H   -0.1182914   6.2508398  -0.3188767
H    0.3839106   7.5635451  -0.8800559
O    2.4928960   0.0709340  -1.3347830
H    3.2242891   0.1942849  -0.7300517
H    2.0877245  -0.7501757  -1.0564555
O    0.8043274   4.3914946  -2.4536758
H    0.8529008   5.2101518  -1.9604291
H    1.6478156   4.3312997  -2.9017334
O    0.6611743  -2.0618340  -0.5153892
H    0.4710277  -1.6223947   0.3132172
H    0.6934708  -2.9917318  -0.2915629
O    0.1978627  -0.0579749   1.5293416
H    0.3299899   0.6309123   0.8783208
H   -0.6002777   0.1984547   1.9909334
O    3.9096562   3.4229013  -0.9746239
H    3.7655721   4.1466909  -0.3653459
H    4.1876881   2.6943906  -0.4198071
O   -1.2720579  -0.5955146  -2.1944362
H   -0.6556974  -1.1382872  -1.7031634
H   -1.7011443  -0.0579950  -1.5289973
O   -1.3059579   3.8626486   2.8911177
H   -1.3734670   4.4449798   3.6475463
H   -0.3704122   3.8369371   2.6912570
O    3.0730184   5.7217093   0.6818583
H    2.3619565   6.2050723   0.2616174
H    3.6292191   6.3992849   1.0657636
O    1.9500930   1.1467437  -3.8973107
H    2.2620421   0.7353691  -3.0915129
H    2.4191221   1.9799295  -3.9381058
O   -2.3036865   1.1642019   2.5539019
H   -2.0668321   2.0471857   2.8369053
H   -2.9682436   0.8815075   3.1818343
O    0.5715330   2.1217496  -0.6299414
H    1.2444499   1.5097312  -0.9273764
H    0.6559648   2.8738909  -1.2156085
O   -1.5113922   5.0269239   0.1113249
H   -1.6195837   4.6669446   0.9914162
H   -2.2630345   4.6932501  -0.3781104
O    4.5337082   0.9558908   0.5034650
H    5.4111697   0.6489017   0.7307758
H    4.0603191   0.9655841   1.3351260
O    2.7891117   1.1012153   2.7916557
H    2.0554638   0.5097814   2.6248685
H    2.4210840   1.9773521   2.6785575
O   -3.5939009   3.7337812  -1.6531300
H   -3.4138594   2.8904556  -1.2381140
H   -4.5383981   3.7282202  -1.8072249
O    3.3405394   3.7013980  -3.7139692
H    4.0325944   4.0632924  -4.2670909
H    3.7384499   3.6329672  -2.8463081
O    1.3897596   3.6094339   1.8487747
H    1.1588766   3.1868173   1.0217684
H    1.9466807   4.3450406   1.5946625
O   -0.4949925   0.9669943  -3.9371251
H   -0.7946529   0.3322352  -3.2592829
H   -0.9153345   1.8393084  -3.8164335
H    0.4779494   1.0407891  -3.9482567
64
   Energy =    -1190.214753      kJ/mol
O    1.6661391   5.1337915  -0.3491076
H    2.0402769   4.7739955   0.4548943
H    1.8643035   6.0691464  -0.3079569
O    0.9277281   2.5415095   4.0613858
H    1.1701912   1.6277506   3.9126999
H    1.1552943   2.7039178   4.9766390
O    1.1820758  -1.1876742  -4.1247146
H    1.9026451  -1.1918776  -3.4949420
H    1.5707862  -1.5147066  -4.9357665
O    4.0484165  -1.4372126   2.3662620
H    3.8548601  -2.0983403   1.7019598
H    4.6729612  -1.8629829   2.9532159
O    5.0098758   1.2646899  -1.7381543
H    4.3316585   1.9191318  -1.9042214
H    5.8017438   1.6364668  -2.1261985
O    1.5752375  -0.1061520   3.2644404
H    0.8967159  -0.7787262   3.2087305
H    2.3884962  -0.5690529   3.0639801
O   -2.2363526  -0.0833386  -1.3884519
H   -1.9952592  -0.0476919  -0.4630036
H   -1.8090406  -0.8740639  -1.7170994
O    2.4502323   2.7079493  -1.8361647
H    2.2943924   3.5870134  -1.4914741
H    2.0268211   2.1250352  -1.2062557
O   -0.8218012  -2.4231327  -2.3756922
H   -1.3195121  -3.1035468  -2.8286511
H   -0.2205985  -2.0844523  -3.0387927
O   -0.6545441  -1.9401440   2.8285268
H   -1.1453399  -2.5793245   3.3446848
H   -0.4030941  -2.4143003   2.0361886
O    0.2628375  -2.9775120   0.3455418
H   -0.0513320  -2.8069529  -0.5421847
H    1.2110120  -3.0664820   0.2511981
O    3.2564042  -3.1099530   0.0922386
H    3.6499572  -3.9132604  -0.2478564
H    3.2979670  -2.4944014  -0.6393488
O    3.9502848   1.1465396   1.0485175
H    4.1761616   0.3252535   1.4847745
H    4.4797589   1.1479137   0.2513309
O    3.0192915  -0.9366920  -1.8891221
H    2.3913890  -0.4669550  -1.3405449
H    3.7678632  -0.3443936  -1.9574903
O   -0.7921289   3.5728479  -0.4140970
H   -0.9703432   3.3945346   0.5091014
H   -0.0213025   4.1399273  -0.4041541
O   -1.2922913   0.3721968   1.2160774
H   -1.1932840  -0.3205980   1.8688286
H   -1.4124485   1.1703966   1.7301695
O    0.5082338   1.6778043  -3.7730810
H    1.2545317   2.0130996  -3.2766258
H    0.7256012   0.7614025  -3.9428172
O    1.3009792   0.6547672  -0.1435211
H    0.4909348   0.5496025   0.3550966
H    1.9800133   0.7617650   0.5222982
O    2.5995555   3.6010041   1.8318955
H    3.1303460   2.8344733   1.6161566
H    2.0957379   3.3348816   2.6007895
O   -1.3520321   3.0154785   2.3775251
H   -2.0648433   3.4614816   2.8345073
H   -0.6476330   2.9653390   3.0234037
O   -1.3982545   2.0758466  -2.2391735
H   -0.6466927   1.9347969  -2.8453464
H   -1.7422437   1.2288625  -1.8978892
H   -1.1582329   2.6800224  -1.5114738
64
   Energy =    -1190.099279      kJ/mol
O    2.3563712   3.8069892   1.1197030
H    2.8740524   3.1702441   1.6120576
H    2.7609282   4.6508471   1.3199245
O    2.6601920   1.2165728   5.1705573
H    3.0095676   1.3133384   4.2848800
H    2.7935346   0.2925947   5.3811173
O   -0.2377625  -2.1384157  -2.1031739
H   -0.1666827  -2.5315600  -2.9727925
H    0.6290605  -2.2565644  -1.7152177
O    3.9207729  -2.2747632   2.6793017
H    3.7548748  -2.0186837   3.5863587
H    4.5581296  -1.6350451   2.3624602
O    4.3145997  -0.3240599  -1.3484862
H    3.6681315   0.3810447  -1.3209578
H    4.7125103  -0.2505959  -2.2157356
O    3.0631820  -1.7048268   5.4698799
H    2.2444765  -2.1973365   5.4150464
H    3.5114251  -2.0692938   6.2328302
O   -2.3469501  -0.7581484   1.6268784
H   -1.7454081  -0.8004213   2.3699877
H   -2.2072173  -1.5808496   1.1583821
O    2.0876861   1.5735933  -0.8953277
H    2.2246415   2.4370199  -0.5059833
H    1.7669292   1.0333682  -0.1734391
O   -1.7947158  -3.1916477   0.1358515
H   -1.3876592  -2.9012924  -0.6801449
H   -2.4958377  -3.7805739  -0.1424381
O    0.5076754  -2.9587828   4.9702121
H   -0.0596395  -3.5180269   5.5005433
H    0.4157720  -3.2991961   4.0805359
O    0.2916343  -3.5255694   2.1885691
H    1.0747986  -3.9192823   1.8045182
H   -0.3555184  -3.5429347   1.4837691
O    2.9050079  -4.4244724   1.1807618
H    3.3682287  -3.8322614   1.7728462
H    3.3797751  -5.2524950   1.2502304
O    5.6079473  -0.2919580   1.2888436
H    6.5610867  -0.2072459   1.2746849
H    5.3569410  -0.3289283   0.3660867
O    2.2152562  -2.3027736  -0.6693631
H    2.9918318  -1.7966566  -0.9073276
H    2.5550903  -3.0368618  -0.1580133
O   -0.2706156   2.7495743   1.8737561
H    0.5576269   3.1619829   1.6292469
H   -0.1882514   2.5849236   2.8128821
O   -0.3439628  -0.5056049   3.5945229
H   -0.0779303  -1.2000577   4.1968628
H   -0.2607305   0.2994459   4.1052252
O   -0.6352744   0.7558418  -1.7440026
H   -0.5439492  -0.1825516  -1.9081025
H    0.2641109   1.0764255  -1.6793236
O    1.1992845  -0.2173948   1.1607739
H    1.4521176  -1.0595354   0.7829830
H    0.7173269  -0.4462099   1.9552623
O    3.4202983   1.3852711   2.3125752
H    4.2196250   0.9445443   2.0250202
H    2.7115094   0.8197699   2.0065067
O    0.0130955   2.1606980   4.6918441
H    0.9044004   1.9552303   4.9732866
H   -0.3641062   2.6455891   5.4256361
O   -1.6463454   1.3034929   0.4592881
H   -1.9138149   0.4905465   0.9280780
H   -1.0723896   1.8618035   1.0170063
H   -1.2194018   1.0968160  -0.3934659
64
   Energy =    -1189.747159      kJ/mol
O    0.6142872   5.1346809   0.5666185
H    0.6914194   5.1939450   1.5186635
H    1.1384245   4.3694479   0.3309281
O   -1.5269054   3.3506419   3.4234403
H   -1.1942771   2.7655233   2.7431125
H   -1.8457839   2.7640679   4.1090777
O    3.8258545   1.4103116   1.4862349
H    3.3497451   1.7605768   2.2388871
H    4.7206132   1.7307249   1.5984548
O   -0.5781254   1.6923825   1.2312058
H    0.1999408   2.0214198   0.7815407
H   -0.2889854   0.8806074   1.6474637
O    1.7936134   2.6827262  -0.1971830
H    1.7241171   2.2743319  -1.0598739
H    2.5560337   2.2663546   0.2043157
O   -5.0515579   1.9700340   0.8875067
H   -5.9204319   1.9076639   0.4912501
H   -4.4650837   1.5755110   0.2423316
O   -3.5923084   0.3347037   2.9997466
H   -4.1288402   0.7863516   2.3485945
H   -3.2717400  -0.4450592   2.5469144
O    1.1456439  -1.2973201  -1.5319950
H    1.6842215  -1.3117798  -0.7410611
H    1.4375794  -2.0575863  -2.0346084
O   -3.2681826   4.2611130   1.2475293
H   -3.9262142   3.5792620   1.1136458
H   -2.8112644   3.9995451   2.0466908
O    0.4579362   0.5248246   5.0986637
H   -0.4559629   0.7305502   5.2944100
H    0.8202131   0.2260938   5.9325502
O    2.7101233  -1.2025387   0.9603739
H    3.3348657  -1.8957225   1.1726107
H    3.1879601  -0.3901921   1.1265551
O   -1.4105743   2.8996588  -2.1145093
H   -1.9276412   2.1921314  -1.7299341
H   -0.5846829   2.4850286  -2.3631784
O   -2.3326898   1.2512165   5.3554620
H   -2.8536100   0.8683794   4.6498211
H   -2.9451079   1.3373790   6.0857848
O   -2.8009991   0.8928071  -0.5126226
H   -2.1394191   1.1453390   0.1311093
H   -2.5706940  -0.0042610  -0.7536200
O    2.1161512   2.3668908   3.5232454
H    1.7461284   3.2485780   3.5627686
H    1.5580847   1.8467024   4.1010144
O   -1.7807329  -1.8002254  -1.0676510
H   -1.8916462  -2.0765386  -0.1581454
H   -0.8356043  -1.6916323  -1.1715292
O   -2.2338629  -2.0784790   1.8666709
H   -1.3800539  -1.7842332   2.1833427
H   -2.3918167  -2.8998791   2.3316480
O    0.7788500   5.0751085   3.4789051
H   -0.0756217   4.6594671   3.5927976
H    0.7551485   5.8348601   4.0603404
O    1.0504860   1.3977503  -2.6792733
H    1.0582486   0.4719067  -2.4371893
H    1.4256024   1.4184298  -3.5594501
O    0.2535375  -0.8150227   2.5270078
H    1.1141643  -0.9954732   2.1493700
H    0.4418572  -0.4813183   3.4039504
O   -1.5788084   4.7299394  -0.4762727
H   -0.7182578   4.9090199  -0.0525175
H   -1.5074562   4.0132819  -1.1346773
H   -2.2669240   4.5344196   0.1873948
64
   Energy =    -1189.654860      kJ/mol
O   -3.3343694   0.6634612   3.5294552
H   -2.4508236   0.3098954   3.4285127
H   -3.5477302   0.5158572   4.4506184
O   -0.7865402  -2.9784907   1.8066089
H   -0.6496797  -3.7828690   2.3067049
H   -1.6522297  -3.0854665   1.4129223
O   -1.8340471   4.5502828  -1.9878588
H   -1.1154865   4.2432486  -1.4353627
H   -1.6852044   5.4917712  -2.0732789
O    1.8482327   1.0331954   3.0499776
H    2.3943588   0.7230106   2.3279092
H    2.3603022   0.8441744   3.8360483
O    0.3770259   3.4899851   2.5693864
H    0.9166858   2.7441572   2.8308424
H    0.7198132   4.2240511   3.0787932
O    1.4229833  -2.0299233   0.1056838
H    0.6728565  -2.4060686   0.5657662
H    1.2241735  -2.1580564  -0.8216284
O   -3.6067118   0.3700056  -2.7864768
H   -3.0322339   1.0135719  -3.2007820
H   -3.0199391  -0.3359594  -2.5159915
O   -2.5480792   3.3497591   2.4596987
H   -2.8333574   2.5229254   2.8480462
H   -1.5992451   3.3581874   2.5841741
O   -1.7978871   2.3556436  -3.9041873
H   -1.9310690   2.6670209  -4.7992616
H   -1.8628314   3.1431860  -3.3643627
O    0.7661288  -2.1299481  -2.7512358
H    1.0175265  -2.6460242  -3.5169485
H    0.7906468  -1.2228041  -3.0551105
O    0.5517195   0.6641538  -3.2295685
H   -0.1709116   1.2622793  -3.4190453
H    1.1206329   1.1556799  -2.6374612
O    2.4108358   1.9732809  -1.3385529
H    3.1750571   2.3883667  -1.7379534
H    2.7771614   1.3411050  -0.7204830
O    3.2626860   0.0296710   0.6900124
H    2.6888322  -0.7070771   0.4808587
H    4.1423729  -0.3470351   0.6997500
O    0.0194306   3.2152842  -0.3126822
H    0.1692806   3.3963684   0.6150057
H    0.8532326   2.8656101  -0.6262959
O   -4.6532773  -0.3953207   1.1638644
H   -4.2491838  -1.2464405   0.9960706
H   -4.2350745  -0.0856853   1.9670354
O   -1.8480539  -1.6230889  -1.5270666
H   -1.6438600  -0.8405936  -1.0153467
H   -1.0300299  -1.8362249  -1.9756878
O   -3.8307926   3.4767965  -0.0869837
H   -3.2193885   3.8868074  -0.6984796
H   -3.3662694   3.4726773   0.7497077
O   -1.7038871   0.7716093   0.0358220
H   -1.2030666   1.5682710  -0.1384198
H   -1.4330728   0.5056664   0.9143351
O   -0.7802325  -0.2133208   2.6746997
H   -0.6803520  -1.1408834   2.4613863
H    0.1127838   0.0948997   2.8275826
O   -3.4098900  -2.9752384   0.4439354
H   -4.0084821  -3.6430651   0.1099500
H   -2.9888641  -2.6182770  -0.3378364
O   -4.6320648   1.2326251  -0.6950134
H   -4.5748495   0.5949487   0.0413839
H   -4.2759014   2.1039688  -0.4379270
H   -4.1899813   0.8909406  -1.4950131
64
   Energy =    -1189.626387      kJ/mol
O   -1.3741219   2.7912876   1.2445983
H   -1.3834215   2.0152894   1.8045908
H   -0.5058604   3.1715357   1.3764491
O   -0.1029279  -0.9443679   0.5219764
H    0.4643913  -0.2229477   0.2507698
H    0.4414792  -1.7257718   0.4277419
O    3.1338521   3.2073288   3.4252998
H    3.0664348   3.5746022   4.3064447
H    2.6773006   2.3680289   3.4799584
O    3.3904133   1.8621958  -2.4728165
H    3.9209669   1.0663944  -2.4401936
H    3.9286733   2.5268043  -2.0433715
O    1.2750062   3.7819573   1.2359246
H    1.6298452   4.4174013   0.6145137
H    1.9207487   3.7505239   1.9415307
O    0.2548797  -0.4051806  -4.0851840
H   -0.0666196  -0.7780372  -4.9058345
H    0.5922307   0.4564497  -4.3293949
O    2.1272456  -1.9247273  -2.3416123
H    2.9870471  -1.5088835  -2.4021643
H    1.5707489  -1.4106924  -2.9263608
O    4.7960590   4.0188382  -1.0780351
H    5.6172437   4.3619263  -1.4298839
H    5.0257094   3.6930562  -0.2079903
O   -1.5470424   0.0476828  -1.8500592
H   -0.9864019  -0.1359458  -2.6035936
H   -1.1254840  -0.4072459  -1.1212385
O    3.1630182  -1.5684665   2.1065085
H    2.7512717  -2.1924964   1.5090951
H    3.6066578  -2.1146683   2.7551214
O    5.2908806   2.8964936   1.5393444
H    6.1299358   2.9168328   1.9991531
H    4.6378066   3.0270590   2.2265839
O    0.0514236   3.8593932  -2.4695239
H    0.4984040   3.3727827  -3.1618172
H    0.7532235   4.3163608  -2.0063729
O    1.7644915  -3.1986075   0.1691171
H    1.9210746  -2.8969107  -0.7254845
H    1.5335240  -4.1223821   0.0734827
O    1.2319515   1.3770794  -0.4568026
H    1.3370746   2.1154163   0.1429132
H    1.9467016   1.4754305  -1.0855400
O    1.7670047   0.7484562   3.2410678
H    2.1488713  -0.0422348   2.8604932
H    0.8218466   0.6108510   3.1811313
O    1.4490940   2.2361556  -4.4952673
H    1.8087212   2.5846173  -5.3108002
H    2.2112322   2.1171984  -3.9288347
O    4.7883371  -0.6816778  -2.2646809
H    5.5808881  -1.1320305  -2.5560510
H    4.9344144  -0.5181106  -1.3331454
O   -1.2029377   0.3534237   2.8345914
H   -1.0045214  -0.2182824   2.0932181
H   -1.9120342  -0.0921554   3.2977249
O    2.1947800   5.2918207  -1.0742131
H    3.1051584   5.0040231  -1.1392893
H    2.2374231   6.2436889  -1.1635433
O    4.8522798   0.1679439   0.4291854
H    4.9451016   1.0199827   0.8549380
H    4.2946330  -0.3363125   1.0213060
O   -1.5322647   2.4438959  -1.2001237
H   -1.4894545   1.5035630  -1.4572751
H   -1.4427544   2.5517789  -0.2344452
H   -0.8669161   2.9730759  -1.6791492
64
   Energy =    -1189.405356      kJ/mol
O   -2.8168071   2.3237172   1.4639425
H   -2.1532343   2.5612049   2.1113388
H   -3.2622239   1.5667289   1.8439740
O   -1.8562494  -1.5453247   1.4078837
H   -1.8069310  -1.9719321   0.5526498
H   -1.2249372  -0.8280657   1.3546329
O   -0.2782925   1.9988807   5.8192796
H   -0.8979481   1.2941184   5.6316941
H   -0.6332545   2.4294059   6.5967764
O    2.1758643   1.1664615  -0.5818543
H    3.0358094   1.0391627  -0.1816785
H    1.5553264   0.8753032   0.0859861
O   -0.5678978   2.9237457   3.0572269
H   -0.4536682   2.7517794   3.9916949
H    0.0966720   3.5809289   2.8515366
O   -1.3450415   0.3099801  -1.8600731
H   -0.5134296   0.2557660  -2.3305344
H   -1.5653284  -0.5989801  -1.6573016
O    1.2975223  -2.3373605  -1.2277198
H    1.9191871  -2.2021896  -0.5127983
H    1.4713394  -1.6188319  -1.8354662
O    3.1801685   2.3663137   2.7454973
H    2.9783676   1.8858442   3.5481658
H    3.7319987   1.7689799   2.2409906
O    1.2988538   0.0610573  -3.0551625
H    1.6817785   0.4063387  -3.8613887
H    1.7159181   0.5651723  -2.3567523
O   -0.7598776  -2.6442619   3.8996422
H   -1.1646692  -2.4959236   3.0452472
H   -1.0040795  -3.5409489   4.1280479
O    2.3364315   0.9209033   5.1832089
H    2.9164415   0.9136558   5.9443837
H    1.5198169   1.2998808   5.5078129
O    0.5152233   3.5480417  -0.4597164
H    1.1717106   2.8591192  -0.5610150
H    0.7825138   4.0196363   0.3289569
O   -1.5438893  -2.5991139  -1.2698175
H   -0.5908503  -2.6808047  -1.2997259
H   -1.8637853  -3.3312179  -1.7966397
O    0.2250570   0.5418061   1.5435179
H    0.7389892   0.0156487   2.1557951
H    0.0008221   1.3313261   2.0356846
O   -1.9600657  -0.1005680   4.9439595
H   -2.6982271  -0.0085531   4.3418779
H   -1.5859429  -0.9563527   4.7353546
O    4.6142676   0.5310564   0.9326672
H    4.3765491  -0.3944070   0.9861331
H    5.5410301   0.5269973   0.6940335
O    3.2484495  -2.0568968   1.0578654
H    2.7508523  -1.8913992   1.8584019
H    3.6330155  -2.9232772   1.1895671
O   -3.9818783  -0.0565477   2.6819357
H   -4.8783952  -0.3715824   2.5685258
H   -3.4478462  -0.6644267   2.1709132
O    1.5764755   4.6054147   2.0559611
H    1.9768644   5.4496522   2.2628499
H    2.2427807   3.9600899   2.2914275
O    1.7255120  -1.2313742   3.3341314
H    0.9859892  -1.7447459   3.6587954
H    1.9396069  -0.6379853   4.0537871
O   -1.6671237   2.4369535  -0.7002893
H   -2.1330850   2.3461122   0.1522443
H   -0.8100849   2.8901245  -0.5893564
H   -1.5566641   1.5717958  -1.1378811
64
   Energy =    -1189.334005      kJ/mol
O    4.4285808   0.8929722  -0.7334362
H    4.1421678   0.1191780  -0.2486050
H    5.2277543   1.1728904  -0.2875453
O    1.2000510  -1.4780499   2.5567869
H    1.3988034  -1.8177201   3.4291245
H    0.6879081  -2.1711883   2.1407098
O    0.4625866  -1.3779843  -6.4742222
H    0.9413935  -2.1144675  -6.0945016
H    0.5864162  -1.4729336  -7.4184161
O    1.1983993  -5.4310250  -0.6279713
H    1.3535127  -6.3460738  -0.3945686
H    2.0706159  -5.0760957  -0.7986018
O    4.5491666  -3.2803676  -3.9544634
H    4.4681203  -2.3377334  -3.8105065
H    5.4138850  -3.3889034  -4.3498535
O   -0.1492893  -3.3125186   0.8894947
H   -1.0096171  -3.2538465   0.4744707
H    0.2796137  -4.0460400   0.4492222
O   -1.6618889   0.9239287  -3.2833768
H   -1.6882300   0.5089031  -2.4214539
H   -1.8370136   0.2114547  -3.8978387
O    3.6631015  -0.5877468  -3.1988797
H    4.0700512  -0.0643750  -2.5087166
H    2.8176650  -0.8490675  -2.8344627
O   -2.1448082  -1.2680268  -5.1728846
H   -1.3101746  -1.3217365  -5.6380226
H   -2.7762503  -1.0072366  -5.8430492
O   -2.7056468  -2.7431902  -0.4059863
H   -2.8403245  -2.9847879  -1.3221434
H   -3.5446633  -2.9269028   0.0160944
O   -2.7296442  -3.4127530  -3.2313449
H   -3.3021519  -4.0510288  -3.6564215
H   -2.5851519  -2.7400839  -3.8965437
O    0.1484315  -3.9765125  -2.9119723
H   -0.8077388  -3.9838672  -2.9511582
H    0.3637180  -4.5789267  -2.2002138
O    3.6327496  -4.0557191  -1.1980065
H    3.5696506  -3.2070179  -0.7603124
H    3.9819586  -3.8525380  -2.0655443
O    1.8500863  -3.4725228  -5.1783040
H    2.7494861  -3.4934134  -4.8519683
H    1.3180295  -3.7485991  -4.4322821
O    1.6731977   1.8273614  -1.1303925
H    2.5945611   1.6074377  -0.9941053
H    1.2397783   1.5554211  -0.3216605
O   -1.2818886  -0.2476569  -0.7582825
H   -0.8985447   0.1197285   0.0379127
H   -1.7754492  -1.0101361  -0.4568283
O    1.9233022   0.7852576  -5.1210654
H    2.6079864   0.3214213  -4.6394902
H    1.4584374   0.0981204  -5.5981341
O    1.0696800  -1.3234139  -2.1592114
H    0.7933142  -2.2035259  -2.4139193
H    0.3089019  -0.9534652  -1.7117675
O    2.9346542  -1.4139021   0.1404186
H    2.4698621  -1.5029624   0.9722166
H    2.2422985  -1.3933857  -0.5199402
O    0.3274399   0.9659556   1.3071533
H    0.0410897   1.6295729   1.9344226
H    0.6308256   0.2383955   1.8497993
O    0.6150512   1.8908051  -3.3357540
H    1.1545889   1.4552693  -4.0223350
H   -0.2853905   1.5163104  -3.3019297
H    1.0497770   1.8481030  -2.4631857
64
   Energy =    -1189.082597      kJ/mol
O   -2.9119687  -2.5505636   4.9568607
H   -2.0662739  -2.1026243   4.9554682
H   -3.0880998  -2.7270855   5.8808029
O    2.2634356  -2.2327233   4.0486066
H    2.8881238  -2.4181590   4.7494843
H    2.0095313  -3.0947968   3.7196491
O   -4.2120923   0.2496174  -1.4242051
H   -4.9495755   0.7264499  -1.8044689
H   -3.8425089   0.8536742  -0.7804857
O   -1.0694952   1.6730033   4.4137294
H   -0.3681069   2.0492673   3.8823811
H   -0.8714068   0.7372208   4.4441170
O   -3.7220133   2.0563234   3.4517034
H   -2.8571709   2.0422393   3.8612159
H   -4.2197108   2.6926995   3.9647081
O    2.3283240  -0.0577762   2.0141605
H    1.9554411   0.7528757   2.3600698
H    2.3653894  -0.6454910   2.7685269
O   -1.4803689  -3.5487308  -1.3261220
H   -0.6622600  -3.3516866  -0.8703560
H   -1.6548300  -2.7691868  -1.8531189
O   -3.9277421  -0.7606248   2.8746927
H   -3.7322689  -1.2843749   3.6514342
H   -3.9581942   0.1407050   3.1948935
O   -2.0195638  -1.0762614  -2.7725870
H   -2.8083028  -0.6509726  -2.4366235
H   -2.1312525  -1.0717641  -3.7230377
O    2.4968868  -0.8010294  -0.6879340
H    3.3637045  -0.7822650  -1.0930589
H    2.6371495  -0.4572939   0.1941224
O   -0.1824265   0.3380281  -0.9550827
H   -0.6715299  -0.0984570  -1.6522985
H    0.6980527  -0.0326342  -1.0118026
O   -0.3112735   2.9928394   0.0914696
H   -0.1785225   2.1764058  -0.3898459
H   -0.2000255   3.6793552  -0.5659277
O    1.0980367   2.5773501   2.6250228
H    1.6350198   3.3362279   2.8521898
H    0.6893112   2.8135870   1.7925644
O   -2.9949954   1.7856442   0.6186011
H   -3.2641996   1.9702941   1.5182037
H   -2.1903828   2.2902216   0.5009092
O   -2.0908108  -4.2066678   2.6716451
H   -2.3637693  -3.7155743   3.4463528
H   -1.1486719  -4.3299690   2.7857608
O    0.7200268  -2.8517954   0.4856838
H    1.4104754  -2.2870592   0.1389778
H    0.0699800  -2.2454688   0.8401672
O   -4.7451703  -1.9489082   0.4622178
H   -4.6333544  -1.2662922  -0.1991321
H   -4.6145950  -1.4981649   1.2962633
O   -1.4140522  -1.1004798   1.3756665
H   -2.2658819  -0.8618781   1.7407782
H   -1.2268404  -0.4139631   0.7357463
O   -0.4840776  -1.2481454   4.1760847
H    0.4174767  -1.5656414   4.2234915
H   -0.6832601  -1.2312336   3.2401939
O    0.8750850  -4.5672265   2.7865434
H    1.1658589  -5.4630870   2.6170269
H    0.9119371  -4.1376331   1.9321766
O   -3.1428660  -3.8221296   0.4928762
H   -3.7715904  -3.0759637   0.5041746
H   -2.4772266  -3.7142005  -0.2124331
H   -2.7200014  -3.9426345   1.3639960
64
   Energy =    -1188.897594      kJ/mol
O    0.5560805  -3.6682742   4.8832172
H    0.3239977  -4.1935334   5.6487833
H    0.0368443  -2.8695553   4.9742843
O    0.0506284   1.4908771   5.8368355
H   -0.1613119   1.7967704   6.7185167
H    0.9882383   1.3017146   5.8677650
O    1.2680510  -2.8888092  -2.2907060
H    1.2432871  -3.3397730  -3.1344297
H    0.3504081  -2.8229805  -2.0271733
O   -3.5295467   1.1615718   1.9641568
H   -4.3371543   1.6689757   2.0426581
H   -2.8966735   1.6332273   2.5053259
O   -2.5907583  -3.8863863   1.1127783
H   -2.8933545  -3.1714994   1.6724421
H   -3.3252122  -4.4994658   1.0890652
O   -1.2764544   2.2561337   3.3140896
H   -0.6710455   2.7693877   2.7793918
H   -0.8292988   2.1573452   4.1544133
O    4.1576695  -0.0311885   0.8567326
H    3.6544913  -0.0414551   0.0427563
H    3.6562205   0.5368963   1.4412665
O    0.1540916  -3.7517963   1.9929762
H   -0.7588909  -3.9419351   1.7781239
H    0.2144275  -3.9014054   2.9362831
O    1.8316811  -0.2626370  -1.0311364
H    1.7299252  -1.0092191  -1.6211467
H    1.4195172  -0.5445058  -0.2147284
O    0.6582719   3.5221588   1.4796845
H    0.5540232   3.2521229   0.5675090
H    0.8508075   4.4583743   1.4319168
O    0.3430620   2.2811089  -1.1271767
H    0.9099187   1.5196540  -1.2484663
H    0.2733065   2.6692236  -1.9991585
O   -1.5796137   0.2991859  -0.0093136
H   -1.1489664   1.0581844  -0.4021437
H   -2.2796927   0.6715813   0.5264682
O   -3.0069670  -1.6397793   2.7960194
H   -2.3429088  -1.4809668   3.4665837
H   -3.3008156  -0.7662694   2.5381731
O   -1.2385476  -2.4029785  -1.0673256
H   -1.4648963  -1.5018463  -0.8380259
H   -1.7510639  -2.9398934  -0.4632555
O    2.9142528  -2.1613948   4.0336491
H    2.1789528  -2.6776790   4.3632486
H    2.8645635  -1.3373888   4.5177942
O    2.1502100   1.2756449   2.5906359
H    1.7334859   2.0759490   2.2717226
H    1.5643524   0.5725567   2.3108340
O    2.3950314  -3.6460199   0.3013403
H    2.0973557  -3.4605906  -0.5890845
H    1.5908374  -3.8095437   0.7936647
O    0.4743389  -0.8710552   1.6401556
H   -0.3020826  -0.5438937   1.1862985
H    0.3466416  -1.8186270   1.6808044
O   -0.5805240  -1.0663797   4.5058450
H   -0.1810732  -0.8773125   3.6569964
H   -0.4788895  -0.2558184   5.0043548
O    2.8321383   0.5401132   5.2773141
H    3.6776098   0.8686019   5.5824768
H    2.7438142   0.8920340   4.3917623
O    3.8266731  -2.3250690   1.7783933
H    3.2633268  -2.8615944   1.1893542
H    3.9698951  -1.4310867   1.4144306
H    3.4589016  -2.2854904   2.6813680
64
   Energy =    -1188.632454      kJ/mol
O    2.1816813   2.2102498  -1.4881567
H    2.7936555   2.8942873  -1.7591390
H    2.6756382   1.6810772  -0.8621901
O    0.6481311   0.3871701   1.4329423
H    0.1968354   0.1370639   0.6269458
H    0.1591744   1.1435209   1.7565254
O   -2.8394987  -1.5539934  -4.8562515
H   -3.2907898  -1.7518879  -5.6766327
H   -2.1406900  -2.2057451  -4.8039309
O    2.5778929  -2.0983371  -1.1797072
H    2.8671787  -1.3779336  -0.6200789
H    2.0869610  -2.6744323  -0.5940867
O    1.9566404  -2.1940225  -3.9250543
H    2.2592471  -2.2664640  -3.0200500
H    2.7440679  -2.3271776  -4.4523862
O   -0.5229309  -2.2768592   2.3783313
H   -0.1168295  -1.4215368   2.2392035
H   -0.0417792  -2.8676040   1.7992244
O   -4.3152956   1.4263481  -1.3515628
H   -3.9834099   1.1610410  -0.4940575
H   -4.5110786   0.6028113  -1.7980013
O    0.7747704   0.4095146  -3.2513634
H    1.3815730   0.9791287  -2.7789424
H    1.2989742  -0.3554725  -3.4877028
O   -4.6360065  -1.1705130  -2.5589920
H   -4.4544755  -1.8615042  -1.9222590
H   -4.0514674  -1.3609233  -3.2924150
O   -3.3696157  -2.2658193   2.1453911
H   -2.4313185  -2.3629182   2.3067022
H   -3.7781381  -2.4454537   2.9919678
O   -4.0594605  -3.2265806  -0.5176860
H   -3.9200115  -2.9546204   0.3892004
H   -4.7500737  -3.8870817  -0.4662744
O   -1.3127428  -3.3242304  -1.4522601
H   -1.2520975  -3.4355789  -2.4008248
H   -2.2469791  -3.4043154  -1.2608434
O    0.8380315  -3.9518553   0.3355419
H    1.0092068  -4.8864697   0.4497618
H    0.1035479  -3.9158705  -0.2769041
O   -0.6685381  -3.3969882  -4.3253864
H   -0.5529193  -4.2291538  -4.7836264
H    0.2153751  -3.0367871  -4.2560759
O   -0.5815536   3.0043198  -1.0212576
H   -0.7438114   2.9639458  -0.0789765
H    0.3344289   2.7445788  -1.1180146
O   -2.8434890   0.4126138   0.9736078
H   -2.2191674   0.1020861   0.3181337
H   -3.1060863  -0.3764668   1.4471537
O   -1.6999569   1.0951784  -4.3967348
H   -0.8143417   0.8467836  -4.1324679
H   -2.1375199   0.2639080  -4.5794352
O   -0.8436161  -0.4688234  -0.9358874
H   -0.3432924  -0.1623544  -1.6919325
H   -0.9733511  -1.4031701  -1.0971832
O    3.3368105   0.3203983   0.4110264
H    2.5420517   0.3494786   0.9433459
H    4.0516139   0.3224613   1.0473463
O   -1.2638612   2.6928201   1.7932223
H   -1.9568605   2.0461130   1.6614151
H   -1.6449656   3.3334684   2.3933726
O   -2.4461333   2.5207967  -2.5321314
H   -2.1551885   1.9691252  -3.2825948
H   -3.1897688   2.1066253  -2.0550004
H   -1.7047178   2.7190986  -1.9294996
64
   Energy =    -1188.528790      kJ/mol
O    1.9009636  -2.0786018   0.4763026
H    1.8257133  -2.8703870   1.0085290
H    1.5207734  -1.3880824   1.0189715
O    4.7881498  -0.0748990  -3.1910405
H    5.6712026  -0.3618094  -3.4228841
H    4.7077638  -0.2762814  -2.2589276
O   -2.1074083   3.7626971   0.8765660
H   -2.5741329   4.1921611   1.5932111
H   -1.1875379   3.9811832   1.0247332
O    3.7408493   2.2608026   0.4081514
H    4.2386960   2.9783787   0.0168914
H    2.9717220   2.1684575  -0.1537800
O    2.3464222   2.6166236   2.9209747
H    3.0210727   2.5192853   2.2492433
H    2.8346277   2.7318880   3.7359721
O    4.5026688   2.9035724  -3.0644804
H    3.8565295   3.1872464  -3.7109201
H    4.5608824   1.9558290  -3.1838317
O   -1.7658353   1.8827503  -3.1672974
H   -1.9004101   2.7606404  -2.8108568
H   -0.8753956   1.9002431  -3.5175292
O    0.8646621   0.4064043   1.5689655
H    0.9815245   0.8433384   0.7255895
H    1.3087108   0.9755500   2.1972530
O   -2.0995407   4.5119795  -1.9482891
H   -2.8435201   5.0608088  -2.1955386
H   -2.2385485   4.3237743  -1.0203306
O    2.3552402   3.9518322  -4.7716615
H    1.8170602   4.4230958  -4.1359538
H    2.3355375   4.5003039  -5.5556525
O    0.7606500   4.8282857  -2.5740562
H    1.2193699   5.3135245  -1.8885122
H   -0.1627329   4.8814486  -2.3283148
O    2.4277595   5.9888162  -0.4572846
H    2.5532616   6.9275045  -0.3195723
H    3.3095570   5.6486841  -0.6075998
O    4.9659520   4.6551820  -0.9003123
H    5.8787634   4.9363049  -0.8403398
H    4.9240573   4.1484826  -1.7110846
O    0.6975795   4.1686248   0.9801559
H    1.2783218   4.8391911   0.6210870
H    1.2056887   3.7624827   1.6820996
O    0.3537517  -1.3695631  -1.8834910
H    0.9832206  -1.2586374  -2.5957519
H    0.8831551  -1.6506498  -1.1374525
O    0.9592360   1.6021967  -3.8185865
H    1.4558471   2.2859654  -4.2676846
H    1.4028018   0.7883063  -4.0566687
O   -1.9326210   0.8165177   0.7407170
H   -1.0953081   0.6634583   1.1781313
H   -2.0671069   1.7618590   0.8047050
O    1.0940397   1.8554052  -0.9137723
H    1.0794688   1.8648686  -1.8706158
H    0.8292140   2.7397108  -0.6613401
O    4.3452759  -0.5707034  -0.4100472
H    3.6108448  -1.0928707  -0.0878618
H    4.2097275   0.2956262  -0.0267054
O    2.2002841  -0.9787562  -4.0843302
H    3.1159354  -0.8020053  -3.8694044
H    2.2404268  -1.5829326  -4.8254177
O   -1.6529849  -0.0075064  -1.5781578
H   -1.7431865   0.3072804  -0.6589416
H   -1.6887050   0.7336895  -2.2118284
H   -0.8398782  -0.5343415  -1.6942951
64
   Energy =    -1188.358778      kJ/mol
O    1.7846799  -2.0812338   0.5407126
H    1.8105402  -2.9655388   0.9056605
H    1.3215423  -1.5637304   1.1991540
O    5.2392315   0.2133480  -2.7345107
H    6.1229539  -0.1226523  -2.5862209
H    4.8058915   0.1309004  -1.8852345
O   -1.8782171   3.6105929   0.7648545
H   -2.3548878   4.0380786   1.4761155
H   -0.9564100   3.7796257   0.9586348
O    4.4470132   2.2913486   1.3645175
H    4.7277372   3.0325991   0.8282405
H    4.2500903   1.5997282   0.7330638
O    2.1946836   2.0961634   3.0800010
H    3.0200486   2.1360044   2.5972623
H    2.4233650   2.3684732   3.9684848
O    5.0813467   3.2091280  -2.7751512
H    4.4310141   3.4980622  -3.4150229
H    5.1075259   2.2575117  -2.8730909
O   -1.3356145   1.9304556  -3.3932445
H   -1.4948251   2.7846171  -2.9921067
H   -0.4389363   1.9841323  -3.7233024
O    0.5270341  -0.1781311   2.3823820
H    1.1031129   0.5393148   2.6455468
H    0.1532124  -0.4985974   3.2029977
O   -1.7112948   4.4817644  -2.0275286
H   -2.4331367   5.0589599  -2.2758043
H   -1.8976792   4.2417257  -1.1200632
O    2.9693453   4.2289301  -4.5468338
H    2.3698258   4.6363338  -3.9219738
H    3.0101369   4.8461228  -5.2770807
O    1.1808157   4.9449488  -2.4556853
H    1.5696513   5.3131990  -1.6625587
H    0.2451904   4.8921551  -2.2615993
O    2.6125324   5.8607386  -0.0496703
H    2.6992478   6.7848529   0.1834486
H    3.5134706   5.5504799  -0.1385590
O    5.2046664   4.6223272  -0.3189895
H    6.0864382   4.9799682  -0.2168978
H    5.2201440   4.1861036  -1.1706471
O    0.9277962   3.7920528   1.0166263
H    1.5270287   4.5000734   0.7810875
H    1.3772701   3.3211219   1.7180881
O    0.7219291  -1.4601919  -2.1148838
H    1.4520261  -1.2182316  -2.6843264
H    1.1346828  -1.7041716  -1.2866570
O    1.4194105   1.8329721  -3.9879839
H    1.9838277   2.5378521  -4.3048887
H    1.9290369   1.0355651  -4.1303720
O   -1.5949771   0.6834336   0.5573575
H   -0.8718169   0.4615129   1.1435672
H   -1.7031781   1.6289974   0.6576219
O    1.1479244   1.6960889  -1.0665386
H    1.2679718   2.0034463  -1.9648544
H    1.1002403   2.4963198  -0.5438455
O    3.5101101   0.1257350  -0.4381010
H    2.7323370   0.6260951  -0.6841909
H    3.1651879  -0.6644441  -0.0227734
O    2.8010503  -0.7216535  -4.0180390
H    3.6835810  -0.5244689  -3.7048152
H    2.9380598  -1.2607127  -4.7968168
O   -1.2220588   0.0256906  -1.8024453
H   -1.3203756   0.3096803  -0.8740761
H   -1.2315590   0.7894429  -2.4097160
H   -0.4186838  -0.5145093  -1.9247491
64
   Energy =    -1188.222857      kJ/mol
O    1.7061663   2.6165402  -0.1554139
H    2.0030053   2.3312681   0.7085060
H    2.1566371   3.4482464  -0.3009894
O   -0.4214715   0.7752597   2.2634029
H   -1.1706950   1.3540688   2.1237773
H   -0.3595461   0.2645734   1.4564233
O    0.9682355  -3.8034358  -3.2736305
H    1.4696563  -3.7977127  -2.4585258
H    1.5036906  -4.3138542  -3.8807648
O    3.8247795  -1.3015789   2.9613304
H    4.4574332  -1.1699613   3.6672180
H    3.1984253  -1.9325310   3.3154928
O    4.2765290  -1.6062924   0.1309257
H    4.2542664  -1.5122102   1.0830308
H    5.2081001  -1.6054403  -0.0882222
O   -0.6414524  -1.7959878   3.7612367
H   -0.6323601  -0.9279757   3.3583429
H   -1.4556194  -2.1942356   3.4540201
O   -2.9888737  -1.4697428  -2.2289394
H   -2.6310915  -2.3563518  -2.2709820
H   -3.1983203  -1.3394723  -1.3042703
O    2.2183649  -0.0752495  -1.1559816
H    2.1814501   0.8337684  -0.8590386
H    2.9775426  -0.4440406  -0.7048789
O   -1.7593653  -4.1288879  -2.3589831
H   -2.2233767  -4.8092455  -2.8464853
H   -0.9016476  -4.0751201  -2.7800301
O   -3.0310043  -3.0732123   2.4968046
H   -3.6298060  -3.7442329   2.8239424
H   -2.4857259  -3.5301386   1.8566945
O   -1.1096109  -3.8425446   0.4871078
H   -1.2635544  -4.1093880  -0.4189536
H   -0.3495223  -4.3549619   0.7619626
O    1.3269802  -4.9956183   1.5803096
H    1.5034152  -4.5089186   2.3851979
H    1.5848783  -5.8947472   1.7825646
O    1.7966777  -3.2374740   3.8845171
H    1.8700947  -3.5752629   4.7769071
H    0.9717351  -2.7524062   3.8790313
O    2.2073892  -3.5000241  -0.7524604
H    2.0253006  -4.0286954   0.0242002
H    2.9343556  -2.9345791  -0.4923778
O   -0.9307601   2.0061547  -1.1645593
H   -1.5550691   2.1445344  -0.4525616
H   -0.0823176   2.2387831  -0.7878889
O   -3.1229713  -0.7535878   0.6317781
H   -2.1847561  -0.8250686   0.4571531
H   -3.2974397  -1.4310064   1.2848601
O    0.8237435  -0.8663794  -3.4636012
H    1.4229621  -0.6197826  -2.7593439
H    0.8601695  -1.8224378  -3.4854356
O   -0.2956367  -1.0547275  -0.0321844
H   -0.3062860  -2.0025522   0.0995966
H    0.5715084  -0.8728245  -0.3938773
O    2.4643367   1.2715707   2.2705826
H    2.9164771   0.4681815   2.5274602
H    1.5410478   1.0946601   2.4497235
O   -2.8455593   2.1345332   1.0220208
H   -3.6147697   2.6908095   1.1433600
H   -3.2025974   1.2547706   0.9020507
O   -1.2866462   0.2387949  -2.8194939
H   -0.4469839  -0.1933768  -3.0652181
H   -1.9555534  -0.4164629  -2.5449286
H   -1.1487181   0.9150018  -2.1296347
64
   Energy =    -1188.046645      kJ/mol
O    4.8427951   3.6408578  -0.7419223
H    5.1660477   2.7977272  -0.4249211
H    5.6175507   4.2022825  -0.7621059
O    2.3546340   3.6208199   0.9250722
H    3.1752215   3.7916950   0.4632399
H    2.5024366   2.7902468   1.3769063
O    1.2332233  -3.4358364  -2.8345279
H    1.9379977  -3.1899161  -2.2356394
H    1.5518298  -4.2277730  -3.2671681
O    5.2733730  -0.5688423   2.6836276
H    5.4856628  -0.1329419   1.8585367
H    6.0297895  -0.4004053   3.2451562
O    5.0527683  -0.8151435  -2.4181632
H    4.6152489  -0.4419657  -3.1831249
H    5.9177077  -1.0710342  -2.7379304
O    2.7671337   0.9732844   2.1042150
H    1.9743070   0.6843049   2.5556215
H    3.4827325   0.5679631   2.5935863
O   -1.7862368  -0.6005982  -1.1383590
H   -1.4815237  -1.4887272  -0.9533509
H   -1.4489778  -0.0755487  -0.4128036
O    3.4909450   0.4064600  -4.5972134
H    3.6631501   0.7628145  -5.4685389
H    3.2969095   1.1734171  -4.0587170
O   -0.7276690  -3.2731504  -0.6521380
H   -0.1802062  -3.4317859  -1.4208840
H   -1.3353872  -4.0122075  -0.6341237
O    0.2204856   0.1332498   3.2800894
H    0.2556660  -0.7389144   2.8877335
H   -0.2349029   0.0036622   4.1117622
O    0.6862996  -2.1616324   1.6927856
H    0.3044013  -2.6034542   0.9346310
H    1.6019142  -2.4400013   1.6962526
O    3.5821884  -2.7851912   1.8184611
H    3.8234993  -3.5996799   2.2591746
H    4.1630745  -2.1261544   2.1980571
O    4.9290924   0.7735017   0.0464880
H    4.9049127   0.2872341  -0.7774115
H    4.0234116   0.7663912   0.3555883
O    3.0636834  -2.3299176  -0.9732516
H    3.3630097  -2.5234551  -0.0851084
H    3.8212661  -1.9296816  -1.3995506
O   -0.0073431   2.8305442  -2.6438074
H   -0.2066046   3.2378789  -1.8010591
H    0.9486850   2.8232347  -2.6863276
O   -0.5153435   1.1425025   0.6704672
H   -0.3713943   0.9686785   1.6004753
H   -0.5321444   2.0971085   0.6049205
O    0.8729829  -0.8877337  -4.2516206
H    1.7466038  -0.5116508  -4.3574480
H    1.0245685  -1.7279253  -3.8192420
O    1.6312794   0.2666923  -1.1186913
H    1.9399804  -0.6170448  -0.9197852
H    1.0223545   0.4730129  -0.4098235
O    2.9051082   2.3543653  -2.5718327
H    2.5577541   1.6918979  -1.9748961
H    3.5229029   2.8557562  -2.0400544
O   -0.3116635   3.9693926   0.0293766
H   -0.7135546   4.7824793   0.3347040
H    0.5875340   4.0097548   0.3544397
O   -0.7911914   0.5343255  -3.1022418
H   -0.4618908   1.4262274  -2.8825654
H   -0.0967879  -0.0059971  -3.5241909
H   -1.1585185   0.0883924  -2.3158576
64
   Energy =    -1187.833228      kJ/mol
O    2.6340053   3.3241830   0.8191604
H    3.1428259   4.1144801   0.9991139
H    2.8500284   2.7311402   1.5385251
O    1.6529715   1.7799276   5.7570847
H    2.0674629   2.1301607   6.5453644
H    1.9926751   0.8882595   5.6837309
O    0.1008159  -2.7169009  -2.2402388
H    0.2602277  -3.2198370  -3.0386713
H    0.8915060  -2.8426294  -1.7159746
O    4.4881236  -2.6246441   3.6268432
H    4.7277125  -2.0145173   2.9295672
H    5.3124490  -2.8110783   4.0758211
O    4.3367134  -1.0862618  -1.3945693
H    3.7913348  -0.3050607  -1.4847817
H    4.9886198  -1.0050453  -2.0904666
O    2.4649800  -0.8450221   4.9208806
H    1.6925704  -1.4060411   4.9879064
H    3.1593535  -1.4287254   4.6159426
O   -2.5588882  -0.8051480   0.8667988
H   -2.3522534  -1.6881270   0.5610188
H   -2.1321451  -0.7413979   1.7210104
O    2.3542644   1.0537131  -1.0837461
H    2.5561605   1.8906723  -0.6659083
H    1.8575777   0.5701557  -0.4239539
O   -1.7083417  -3.4479968  -0.0492998
H   -2.3553648  -4.1021971  -0.3124242
H   -1.2096536  -3.2700600  -0.8464823
O   -0.0013871  -2.4081249   4.9550959
H   -0.4704732  -2.9057517   5.6245561
H   -0.0392448  -2.9611369   4.1749704
O    0.0366676  -3.5205827   2.3444462
H    0.8858708  -3.9129527   2.1425775
H   -0.4768887  -3.6364800   1.5452722
O    2.8108249  -4.3908434   1.9880698
H    3.3874207  -3.9054319   2.5777851
H    3.1027599  -5.2992647   2.0615269
O    4.8583682  -0.7243262   1.5256334
H    4.7917579  -0.8075307   0.5745860
H    4.1821634  -0.0884146   1.7584739
O    2.2611365  -2.8526062  -0.3884231
H    2.5789090  -3.4056944   0.3249949
H    3.0386687  -2.3861526  -0.6945538
O   -0.2114215   2.5581067   1.0776895
H    0.6697116   2.9020356   0.9321948
H   -0.3020133   2.5262642   2.0298609
O   -0.8778114  -0.3479162   3.0881572
H   -0.7966067   0.5225618   3.4774194
H   -0.6645651  -0.9499459   3.8008546
O   -0.2094170   0.2156476  -2.3638008
H    0.6774590   0.5336272  -2.1958986
H   -0.1252172  -0.7376284  -2.3689426
O    0.8396121  -0.5686015   0.7510634
H    1.2105750  -1.4272712   0.5487664
H    0.2696741  -0.7250998   1.5037454
O    2.6266897   1.0075740   2.5405217
H    2.5777430   0.5895545   3.4000072
H    1.9637017   0.5576937   2.0171614
O   -0.4739476   2.3829092   3.9423473
H    0.2351318   2.2969673   4.5792707
H   -1.1382460   2.9045739   4.3922637
O   -1.4761534   1.0486725  -0.3812665
H   -0.9473109   0.7184259  -1.1318985
H   -1.8804918   0.3141411   0.1178925
H   -0.9444545   1.6229922   0.2015189
64
   Energy =    -1187.698665      kJ/mol
O    4.1137611   1.1157606   0.4238435
H    3.7140851   0.8062024   1.2364221
H    4.9527516   1.4872129   0.6958167
O    2.3522300   0.2468918   2.5970455
H    1.9386773  -0.4766238   2.1265663
H    2.5485009  -0.1111725   3.4625621
O    0.6978676  -0.8955158  -5.8052608
H    0.7093745  -1.6402356  -5.2043356
H    0.9698222  -1.2621163  -6.6463886
O   -0.7745494  -5.3029781  -0.2084858
H   -0.7829954  -6.1350537   0.2641982
H    0.1458656  -5.0410029  -0.2160042
O    3.3391809  -3.2889240  -2.7499549
H    3.5652759  -2.3886355  -2.5171180
H    4.1628573  -3.6729182  -3.0498831
O   -1.5636983  -2.8394709   1.3132803
H   -1.4707631  -3.6726820   0.8517897
H   -2.3119792  -2.4153348   0.8937144
O   -1.4178242   2.0505610  -3.0565557
H   -1.6405618   1.6695624  -2.2073918
H   -1.6780595   1.3852706  -3.6933582
O    3.4319722  -0.4638576  -1.9610647
H    2.4843369  -0.4230863  -1.8338788
H    3.7953673  -0.0064034  -1.2030865
O   -1.9919093  -0.0178766  -5.0226798
H   -1.1456542  -0.2489108  -5.4052066
H   -2.5498748   0.1770979  -5.7753488
O   -3.5977587  -1.2083361  -0.0690482
H   -3.4367756  -1.4127864  -0.9899911
H   -4.5512041  -1.1731023   0.0054610
O   -2.5381151  -1.6888252  -2.6616709
H   -2.4189519  -1.2597841  -3.5087690
H   -2.2782435  -2.5971086  -2.8144430
O   -1.5721971  -4.4461677  -2.8519676
H   -2.0198374  -5.1488177  -3.3228735
H   -1.3845859  -4.8170578  -1.9899387
O    1.8680424  -4.1841793  -0.3183151
H    1.7242346  -3.3436555   0.1160700
H    2.4316298  -3.9756539  -1.0631222
O    0.6337254  -2.7985623  -3.7085798
H    0.0085098  -3.4711436  -3.4391523
H    1.4812228  -3.1242377  -3.4060323
O    1.7970938   2.5717863  -0.6473758
H    2.6161338   2.1758004  -0.3503576
H    1.1845978   2.4243616   0.0730171
O   -1.5531781   0.8323917  -0.4940237
H   -2.2426736   0.2405216  -0.1937958
H   -1.1363258   1.1419906   0.3098631
O    2.4206581   1.0020446  -4.3697164
H    1.9041874   0.3662434  -4.8645559
H    2.8911502   0.4769025  -3.7226350
O    0.5961592  -0.4735040  -1.9208715
H   -0.2405742  -0.1438795  -1.5936466
H    0.3608260  -1.2202367  -2.4711985
O    0.9682846  -1.5380001   0.8703003
H    0.8598625  -1.1339262   0.0095911
H    0.1148080  -1.9261775   1.0619960
O    0.0822082   1.9194270   1.6417645
H   -0.2223997   2.5744180   2.2695002
H    0.7162980   1.3954544   2.1308800
O    1.0144711   2.4992016  -2.9631901
H    1.3281331   2.5094872  -2.0392334
H    1.5393844   1.8837323  -3.5089456
H    0.0621058   2.2923095  -3.0119919
64
   Energy =    -1187.590829      kJ/mol
O    3.2182012   3.5988015   0.2220648
H    3.7833522   4.3653289   0.1277704
H    3.4644053   3.2220153   1.0666161
O    1.5012517   2.0904739   4.5781585
H    1.1629508   1.2007561   4.6771847
H    1.7617770   2.3475643   5.4623996
O    0.6172074  -2.4780088  -2.9313555
H    0.8454626  -2.9588315  -3.7266922
H    1.2892108  -2.7295390  -2.2981136
O    2.5413581  -1.7305767   2.9153346
H    3.4528101  -1.4933431   2.7455503
H    2.4519469  -2.6122356   2.5540390
O    5.0155156  -1.2638394  -0.6083967
H    4.4696731  -0.5080520  -0.8244818
H    5.6915044  -1.2726964  -1.2857533
O    0.5198493  -0.5769380   4.5981409
H   -0.2933850  -1.0200231   4.3569423
H    1.2036589  -1.0649413   4.1397648
O   -2.3856853   0.3009510  -0.8255207
H   -2.3088394  -0.6216430  -1.0679383
H   -2.2293474   0.3144682   0.1185275
O    3.0430407   0.8440194  -0.8226360
H    3.2060427   1.7523340  -0.5691675
H    2.3934743   0.5323532  -0.1927322
O   -2.0147033  -2.4571995  -1.7123419
H   -1.2144714  -2.5011470  -2.2353608
H   -2.6745197  -2.8992217  -2.2462988
O   -1.9363264  -1.7247405   3.4418165
H   -1.6758165  -2.2208169   2.6659982
H   -2.6502196  -2.2348813   3.8238691
O   -0.7352297  -2.7438601   0.9400326
H   -1.2081924  -2.8278618   0.1123242
H   -0.1814812  -1.9722614   0.8223496
O    1.7462794  -4.2086430   1.5811779
H    0.8405268  -3.9440058   1.4217085
H    1.6866328  -5.1319540   1.8256986
O    5.0963539  -0.5587217   2.2496078
H    5.9540656  -0.6731998   2.6583580
H    5.2355106  -0.7906891   1.3316330
O    2.6293991  -3.0545348  -1.0091168
H    2.4296189  -3.4726324  -0.1717796
H    3.4287503  -2.5552554  -0.8429577
O    0.3668080   3.1321138   0.0317604
H    0.0669576   3.1713277   0.9397270
H    1.2958555   3.3573674   0.0762900
O   -1.6122487   0.7133870   1.8701135
H   -1.4081535   1.5242177   2.3356778
H   -1.8129090   0.0836749   2.5622475
O    1.0601083   0.4249079  -2.9119839
H    1.8167573   0.5139012  -2.3328347
H    0.9065414  -0.5183479  -2.9623528
O    0.9913507  -0.2734158   0.9197779
H    0.2560456   0.1795868   1.3320477
H    1.4889320  -0.6378861   1.6515057
O    3.6334486   2.0262681   2.5240081
H    2.9970859   1.9549865   3.2352132
H    4.0903563   1.1853864   2.5261296
O   -0.4958676   3.2048138   2.8053862
H    0.1598321   2.9595617   3.4578896
H   -0.9287715   3.9728400   3.1776512
O   -0.6389542   1.7883946  -1.7357852
H    0.0364692   1.2668131  -2.2090098
H   -1.3421421   1.2151107  -1.3765387
H   -0.2371066   2.3373080  -1.0362152
64
   Energy =    -1187.468138      kJ/mol
O    0.8856116  -3.8325072   3.1025744
H    1.1795010  -4.4855518   3.7374075
H    1.0560789  -2.9919415   3.5271231
O    1.5918795  -1.0912936   3.8183643
H    2.2283124  -0.7819438   3.1740762
H    1.8750181  -0.6971718   4.6431988
O   -2.3793591  -4.2540471  -3.2762242
H   -2.9385456  -3.9348108  -2.5682342
H   -2.9114750  -4.9115090  -3.7239383
O   -4.8279382   1.0312565   1.0836495
H   -5.5343584   1.5647420   1.4472631
H   -4.0318043   1.5284560   1.2702363
O   -3.8941967  -4.0760231   1.8007327
H   -4.5592926  -4.5655792   2.2842961
H   -3.9362981  -3.1916351   2.1639636
O   -2.2022472   2.1347588   1.7339769
H   -1.6975633   1.3822508   2.0419982
H   -1.9657679   2.8430742   2.3324902
O    1.5297521  -1.6147692  -2.8940222
H    1.4568641  -0.8718826  -2.2951415
H    0.7012417  -1.6186146  -3.3729867
O   -1.1331082  -4.4659584   1.1208266
H   -2.0183504  -4.4265094   1.4822700
H   -0.5603975  -4.3156582   1.8726668
O   -1.0113490  -1.9010314  -4.2909547
H   -1.0483839  -1.8305675  -5.2446394
H   -1.4358067  -2.7362415  -4.0957346
O   -0.8675003   2.1428663  -0.9703780
H   -1.3459035   1.4402337  -1.4100245
H   -1.3321085   2.2679420  -0.1431256
O   -2.0600413  -0.3253446  -2.0645575
H   -3.0108202  -0.3909511  -1.9775715
H   -1.8637907  -0.7683822  -2.8898179
O   -4.8542262  -0.5541904  -1.3327835
H   -5.6426100  -0.3689109  -1.8426597
H   -4.9264509   0.0129068  -0.5652969
O   -3.7311891  -1.3492398   2.5915550
H   -2.8186583  -1.0651152   2.6406672
H   -4.1840624  -0.6267207   2.1571322
O   -3.6998982  -3.2055837  -1.0167249
H   -3.8531152  -3.5328158  -0.1305562
H   -4.1670874  -2.3709562  -1.0480679
O    2.5649197  -3.1975866   0.7581319
H    2.8601742  -2.3156182   0.9835374
H    2.0199095  -3.4642724   1.4981954
O    1.3373495   0.2130269  -0.5384478
H    0.7433364  -0.5104397  -0.3394612
H    0.7627635   0.9690305  -0.6574464
O   -0.2076692  -5.0883102  -1.4871572
H   -0.5949853  -5.0071721  -0.6158053
H   -0.9213504  -4.8737108  -2.0875384
O   -0.5802211  -1.8823535  -0.1068708
H   -1.2392261  -1.5770067  -0.7300297
H   -0.9036507  -2.7341860   0.1857484
O   -0.9166262  -0.3836878   2.4118804
H   -0.7637600  -0.8593514   1.5956529
H   -0.1386609  -0.5592606   2.9408373
O    3.2467765  -0.4392031   1.5177175
H    4.1153664  -0.0676977   1.3647909
H    2.7065227  -0.0836937   0.8123168
O    1.7981197  -3.6601402  -1.5271486
H    1.6708605  -2.8484476  -2.0535950
H    2.0901152  -3.4519603  -0.6196325
H    0.9919583  -4.2099320  -1.5228384
64
   Energy =    -1187.381873      kJ/mol
O    2.1026147  -3.0451508   0.5864330
H    2.6539455  -3.7355341   0.9542053
H    2.5563739  -2.2323480   0.8084813
O    3.3035302  -0.3891382   0.7021503
H    4.0223243   0.0075645   1.1938954
H    3.4596876  -0.1260849  -0.2046403
O   -4.3790966  -2.8328017  -2.5346407
H   -4.3797367  -2.5606317  -1.6171581
H   -5.1364634  -3.4125314  -2.6131279
O   -3.3984712   2.2035054   2.4745503
H   -2.7671532   2.5384011   1.8380491
H   -3.5013665   2.9144741   3.1068376
O   -2.4737021  -2.9294693   2.4257943
H   -2.7191648  -3.4107227   3.2157275
H   -2.2311147  -2.0590926   2.7411464
O   -1.4437002   2.5810475   0.2733965
H   -0.7610116   1.9666648   0.5423230
H   -1.9714475   2.0917476  -0.3574122
O   -0.8171113  -0.6457729  -4.6268864
H   -0.3890168   0.0432274  -4.1190824
H   -1.7511246  -0.5218242  -4.4592344
O   -0.7414320  -3.3830363   0.1864770
H    0.1794179  -3.3278292   0.4411118
H   -1.2222507  -3.3231173   1.0117493
O   -3.6702849  -0.4355087  -4.0237151
H   -3.9658960  -1.2651503  -3.6493353
H   -4.2705208  -0.2735535  -4.7512717
O    0.3435939   3.7647960  -1.8464362
H    0.1434937   4.6131025  -2.2416417
H   -0.2790074   3.6841194  -1.1241412
O   -3.1660313   1.0073216  -1.4945238
H   -3.9251750   0.9026266  -0.9212951
H   -3.4551090   0.6645806  -2.3399904
O   -5.0908669   0.6934012   0.6597166
H   -6.0240110   0.8718127   0.7748803
H   -4.6614505   1.2181512   1.3350612
O   -1.6980309  -0.2507867   2.9569936
H   -2.2609718   0.5219828   2.9148505
H   -0.9313589  -0.0175558   2.4338601
O   -4.0099573  -1.9439185   0.1096415
H   -4.3899834  -1.1159906   0.4028424
H   -3.5975589  -2.3087849   0.8923620
O    2.0399850  -2.5114709  -2.3099158
H    2.5089519  -1.6775739  -2.3330912
H    2.0449660  -2.7636024  -1.3867386
O    0.6478274   1.0426406  -2.7193569
H    0.1295922   0.5192389  -2.1083461
H    0.4893225   1.9481750  -2.4533967
O   -1.6938793  -4.0196654  -2.4108033
H   -1.4549201  -3.9357221  -1.4879256
H   -2.5905214  -3.6884136  -2.4572410
O   -0.9382243  -0.8242073  -1.1802728
H   -1.0387094  -1.6692028  -0.7423955
H   -1.8158821  -0.4428286  -1.1694001
O    0.4762490   0.4407334   1.0536009
H    0.1208579  -0.0783474   0.3324189
H    1.4183105   0.2744011   1.0270481
O    3.3361781   0.1160718  -2.1678807
H    3.9765136   0.4404609  -2.8008052
H    2.5155118   0.5396496  -2.4187588
O    0.0201160  -2.7758558  -3.6736917
H   -0.6726522  -3.2525137  -3.1786612
H   -0.3141898  -1.9291086  -4.0250381
H    0.8180101  -2.6429234  -3.1279083
64
   Energy =    -1187.238805      kJ/mol
O    3.1504379   2.8936484  -1.0990909
H    4.0014367   3.2934255  -1.2775017
H    3.3611626   2.0463583  -0.7072416
O    3.0121015  -0.3624630   3.1496167
H    2.3467538  -1.0275686   2.9741220
H    3.6517333  -0.8047306   3.7073997
O   -3.1535793   0.9017190  -3.1804441
H   -3.4731394   0.7648796  -4.0720761
H   -2.4727561   0.2390466  -3.0655688
O    1.1829781  -3.9825003   0.0140680
H    1.1163228  -3.4726371   0.8211912
H    1.6035003  -4.7996945   0.2809126
O    1.5092510  -0.7519873  -3.8381041
H    2.0210453  -1.2265243  -3.1833276
H    1.8721469  -1.0351056  -4.6771523
O    0.7773563  -1.9675835   2.1165484
H    0.5497716  -1.3300858   1.4400476
H   -0.0128947  -2.0420918   2.6511539
O   -2.9387078   2.5245247   0.9510897
H   -3.4702166   1.8916223   0.4686126
H   -2.4627202   1.9978515   1.5928859
O    1.2688223   2.0945141  -3.2418922
H    1.9341737   2.3389798  -2.5989340
H    1.4475959   1.1741092  -3.4335852
O   -4.3995279   0.5265321  -0.5786732
H   -4.1176937   0.6771894  -1.4807393
H   -5.3554063   0.5485932  -0.6194293
O   -1.8542791  -1.6826705   3.4588025
H   -2.3466321  -1.7426141   2.6403610
H   -2.4420413  -2.0487673   4.1193781
O   -2.8132768  -1.5734642   0.7887824
H   -2.4482364  -2.1677187   0.1334518
H   -3.3578689  -0.9679043   0.2862209
O   -1.4470272  -3.3807200  -1.1116586
H   -0.6093668  -3.6953511  -0.7722717
H   -1.8729102  -4.1630899  -1.4614760
O    2.7873787  -2.0438657  -1.6387292
H    2.3183873  -2.7032583  -1.1277501
H    2.9696323  -1.3418827  -1.0143457
O   -1.0392618  -0.8490829  -2.4431160
H   -1.1459749  -1.7479176  -2.1323754
H   -0.2312682  -0.8670757  -2.9556333
O    0.9677214   3.5674571   0.7274304
H    1.6999047   3.3791292   0.1406669
H    1.1499918   3.0502024   1.5116983
O   -1.2046601   1.0466720   2.5866580
H   -1.3886078   0.2298044   3.0500605
H   -0.3756914   1.3502924   2.9560858
O   -1.2819234   3.1210120  -2.6016356
H   -1.9196991   2.4487851  -2.8408099
H   -0.4377207   2.7545950  -2.8641460
O    0.1716473   0.1413729   0.0996396
H   -0.3282212  -0.0805894  -0.6856727
H   -0.4798116   0.4902507   0.7076995
O    3.0301425   0.3257687   0.2321213
H    2.0746317   0.3541942   0.1869292
H    3.2207558   0.1211451   1.1473519
O    1.4408245   2.0788828   3.1952409
H    1.6367143   2.6391230   3.9459801
H    2.0406930   1.3387200   3.2856185
O   -1.2513524   3.8422382  -0.2648476
H   -0.3657462   3.7435425   0.1328287
H   -1.2483344   3.5834425  -1.2056990
H   -1.9231837   3.3440004   0.2377331
64
   Energy =    -1187.103984      kJ/mol
O   -0.1512300   1.8542444  -1.8425914
H    0.5798346   1.7658253  -1.2313812
H    0.1128415   2.5609535  -2.4313866
O    2.1108485   2.5053087   2.8888903
H    2.8615587   3.0818047   3.0300914
H    2.2880487   1.7421753   3.4385072
O   -2.1745332  -4.7575067   0.4645823
H   -2.2907865  -5.6049149   0.0353553
H   -1.2260320  -4.6356924   0.5014347
O    3.9533646  -1.8996980   2.6552526
H    4.9024903  -1.8380023   2.7611077
H    3.8029118  -1.7124999   1.7288768
O    1.6941662  -3.1222766  -1.8125534
H    0.9894352  -2.5126355  -2.0305977
H    1.9729806  -3.4778418  -2.6561690
O    2.3061759  -0.0140531   4.2103433
H    2.8449116  -0.6422225   3.7296997
H    2.0637160  -0.4723980   5.0146967
O   -3.0667475  -1.2366238   3.1973809
H   -2.2422861  -0.8683038   3.5143273
H   -2.9565183  -2.1830266   3.2869499
O   -0.4743011  -1.1204770  -1.7866249
H   -0.4119687  -0.2060504  -2.0619246
H   -0.4065776  -1.0886285  -0.8325544
O   -2.7083709  -4.1199838   3.2678124
H   -2.6544413  -4.4165706   2.3595287
H   -3.3446233  -4.7079091   3.6744793
O    1.0090320  -1.5153561   6.2920794
H    0.5361005  -1.5215833   7.1240339
H    0.4928340  -2.0816707   5.7187744
O   -0.1248346  -3.0180736   4.0840309
H    0.6224834  -3.5272027   3.7707344
H   -0.8885899  -3.5460463   3.8521389
O    2.3008679  -4.2657553   3.0034699
H    2.7639325  -4.9808344   3.4394563
H    2.9400745  -3.5545659   2.9650555
O    3.3149714  -1.3213337  -0.0697368
H    2.7711787  -0.5348931  -0.0290924
H    2.8657734  -1.8912735  -0.6936286
O    0.5724783  -4.0455277   0.7070461
H    1.0657829  -3.8661597  -0.0931595
H    1.2426325  -4.2185827   1.3679519
O   -2.0411713   1.5670068   0.4116504
H   -1.4922455   1.7147380  -0.3582243
H   -1.6012850   2.0444753   1.1147685
O   -0.6211052   0.1335401   3.5856043
H   -0.6922138   1.0662546   3.3835190
H    0.2711414   0.0270472   3.9148559
O   -3.0472986  -2.2523303  -0.7986027
H   -2.7980526  -3.0952260  -0.4201127
H   -2.2801222  -1.9791291  -1.3012485
O   -0.3085328  -1.2721166   1.0665750
H   -0.0041829  -2.1761024   1.1442415
H   -0.4226856  -0.9792235   1.9704743
O    1.4781463   1.0192566   0.4133819
H    0.8618394   0.3638124   0.7395871
H    1.7375465   1.5124220   1.1914248
O   -0.7343841   2.9107152   2.6117847
H    0.2102281   3.0105340   2.7283835
H   -1.1131477   3.6585886   3.0733851
O   -3.3591322  -0.4425636   0.8773130
H   -3.2239874  -0.7627438   1.7891277
H   -2.8060843   0.3393780   0.6905219
H   -3.2021324  -1.1516890   0.2256399
64
   Energy =    -1186.971762      kJ/mol
O    0.1666108  -1.4895062   2.0355892
H    0.3938200  -2.0897757   2.7454510
H   -0.0372860  -0.6644324   2.4755102
O    1.3550753  -1.0279133  -2.8277427
H    2.1630230  -1.4203282  -3.1580188
H    1.5639610  -0.7686131  -1.9305351
O   -3.6850736   4.3533891   2.0095988
H   -3.7908337   5.0667445   2.6387172
H   -2.7994363   4.4669550   1.6652144
O    2.3873355   2.5752771   0.5972999
H    2.3056303   3.1596580  -0.1561418
H    2.0495757   3.0848953   1.3335463
O    0.9170009   3.8700289   2.8541593
H    0.2642315   4.2527837   2.2682906
H    1.1501520   4.5812999   3.4504692
O    0.8667177   1.9111095  -3.2374779
H    0.0928184   2.0500218  -3.7830369
H    1.0064598   0.9645551  -3.2564008
O   -4.7905996   1.2908493  -0.9993799
H   -4.1113462   1.1304207  -1.6541538
H   -4.8322507   2.2441188  -0.9259384
O   -0.5110743   1.2733377   2.6190698
H   -0.6543415   1.3837177   1.6793134
H    0.0276144   2.0237713   2.8690998
O   -4.7650298   4.1858618  -0.7215609
H   -4.5390824   4.3139367   0.1995231
H   -5.5679688   4.6919906  -0.8439289
O   -1.6600672   2.4721875  -4.6183233
H   -1.9214139   2.7044529  -5.5091667
H   -1.9835628   3.1928635  -4.0781123
O   -2.5072637   4.3475186  -2.6613875
H   -3.2034704   4.3680577  -2.0050906
H   -1.8234562   4.9131046  -2.3030985
O   -0.2299786   5.8790465  -1.5458007
H   -0.0489337   6.7935324  -1.7621097
H    0.5798970   5.4169803  -1.7613177
O    2.0554735   4.1355323  -1.9383837
H    2.8956480   4.3272843  -2.3545439
H    1.7113429   3.3878436  -2.4266326
O   -1.0904277   4.3330331   0.7613876
H   -1.0770773   3.4631984   0.3625635
H   -0.8116686   4.9222197   0.0606711
O   -2.2226794  -1.5826381   0.3546442
H   -1.9148035  -1.7221519  -0.5406767
H   -1.4276302  -1.6009232   0.8870102
O   -2.5618349   0.6491117  -2.5643707
H   -2.2892889   1.1318442  -3.3444600
H   -2.2039834  -0.2296465  -2.6891812
O   -3.4222514   1.4994006   2.7664094
H   -2.4713522   1.4546049   2.8645691
H   -3.6010741   2.4215719   2.5834506
O   -0.9903744   1.6148875  -0.2407448
H   -1.5282779   1.3788728  -0.9962632
H   -0.1437801   1.2024620  -0.4111400
O    1.5392356  -0.0409486  -0.1836865
H    1.9505146   0.7508443   0.1623840
H    1.2800775  -0.5356218   0.5934793
O   -1.3439973  -1.9626760  -2.3927014
H   -1.5582553  -2.7634670  -2.8709049
H   -0.4231606  -1.8007613  -2.5968941
O   -4.0323414  -0.0370358   0.9304969
H   -4.3343380   0.4724948   0.1550214
H   -3.3045032  -0.6428591   0.6950922
H   -3.7790204   0.5527432   1.6654627
64
   Energy =    -1186.826432      kJ/mol
O   -1.8927576  -3.4146004   5.0582917
H   -1.9184743  -3.6519899   5.9850258
H   -1.2213927  -2.7347980   5.0036183
O    2.1580011  -2.2974338   2.7939447
H    2.0004317  -3.2286057   2.6392131
H    3.0493310  -2.2595506   3.1402784
O   -5.8737295  -2.2054093  -0.6945624
H   -6.7948664  -1.9895766  -0.8386952
H   -5.5005542  -1.4149939  -0.3049023
O   -1.4951828   0.4224648   2.7221047
H   -1.4973748  -0.3775340   2.1968919
H   -1.0294814   1.0616367   2.1831866
O   -4.2784863   0.4984953   3.4537788
H   -3.3403552   0.6655488   3.3651540
H   -4.5780054   1.1461574   4.0914884
O    1.3901789  -0.2425875   0.7825146
H    1.6632943  -0.9303526   1.3893412
H    1.3921663  -0.6657351  -0.0758521
O   -2.1307406  -5.0206846  -1.1411609
H   -2.6502649  -4.3929707  -1.6430783
H   -1.3110563  -4.5616903  -0.9586967
O   -3.9631134  -2.3828824   3.3264151
H   -3.3610685  -2.6815509   4.0077303
H   -4.1283699  -1.4644258   3.5384976
O   -3.8371763  -3.1015850  -2.5425561
H   -4.6065810  -2.8760050  -2.0200798
H   -4.1904591  -3.3358332  -3.4005598
O    0.9935185  -1.4671369  -1.8749032
H    1.3677500  -1.3143655  -2.7423494
H    0.0612070  -1.2781692  -1.9794867
O   -1.8703592  -1.1792941  -1.5676739
H   -2.1843099  -0.2790319  -1.4851253
H   -2.5848339  -1.6431824  -2.0037756
O   -2.5050356   1.5583597  -0.8478545
H   -1.7206347   1.8488378  -0.3828932
H   -2.7634480   2.3130386  -1.3765643
O   -0.1287561   2.1535877   0.7045974
H    0.3934598   2.9366227   0.8777961
H    0.5097390   1.4413093   0.6757040
O   -4.4947867  -0.0670438   0.5344169
H   -3.8938326   0.5649364   0.1403274
H   -4.5264988   0.1769686   1.4592431
O   -1.4813544  -5.2691404   2.8836391
H   -1.5996790  -4.6625959   3.6143608
H   -0.5424470  -5.2431199   2.7002619
O    0.2703051  -3.6839103  -0.0864368
H    0.6380620  -3.0570294  -0.7090335
H   -0.3545995  -3.1727514   0.4274329
O   -5.0974907  -4.0944548   1.4165933
H   -4.8529336  -3.4919884   2.1187879
H   -5.4118821  -3.5272198   0.7128507
O   -1.8854866  -2.2216175   1.2221327
H   -2.6614112  -2.2815634   1.7790876
H   -2.2039250  -1.8303625   0.4088874
O    0.0287087  -1.3543374   4.6215336
H    0.7573222  -1.6432508   4.0724410
H   -0.3960536  -0.6642458   4.1124149
O    1.3708996  -5.1140275   2.1380463
H    1.8664904  -5.9148649   1.9680446
H    1.1115871  -4.8040157   1.2705782
O   -3.1115025  -5.5089972   1.0803212
H   -3.9008955  -4.9556233   1.2313899
H   -2.7106239  -5.3246841   0.2099703
H   -2.4610455  -5.4027022   1.7998993
64
   Energy =    -1186.741892      kJ/mol
O    0.0155818  -1.4788598   2.2548475
H   -0.1759019  -0.8059480   2.9078214
H    0.3670064  -2.2109646   2.7611820
O    1.5168998  -0.6567097  -2.5728072
H    1.4731924  -0.3785981  -1.6581516
H    2.4128483  -0.9740712  -2.6842036
O   -3.1622300   4.3216055   1.8932455
H   -2.3095640   4.4438107   1.4762588
H   -3.2088305   5.0150697   2.5511110
O    1.8725851   3.0789469   0.4952505
H    1.6641714   2.1655724   0.2998992
H    2.1060295   3.4579336  -0.3519355
O    1.2003600   3.0119711   3.3078641
H    1.5262668   3.0754577   2.4103089
H    1.8604468   3.4618825   3.8348522
O    0.9575697   2.1273529  -3.5256462
H    0.1242421   2.1638921  -3.9947744
H    1.0787105   1.1996512  -3.3242869
O   -4.8657274   1.1962497  -1.0709427
H   -4.8383607   2.1471088  -0.9662078
H   -4.2520733   1.0158350  -1.7827928
O   -0.5439106   0.8352296   3.9197300
H   -0.6248656   0.7874491   4.8721031
H    0.0777887   1.5466821   3.7674917
O   -4.6344579   4.0762094  -0.6366047
H   -5.4325493   4.6042682  -0.6291625
H   -4.2589284   4.1972324   0.2352796
O   -1.6821726   2.4001714  -4.8108408
H   -1.9593153   2.6450314  -5.6934997
H   -2.0347353   3.0899990  -4.2489791
O   -2.5670643   4.1467814  -2.7587036
H   -3.2307211   4.2198739  -2.0730882
H   -1.9126327   4.8065372  -2.5300274
O   -0.3493259   5.9395449  -2.0736995
H   -0.2419567   6.8641868  -2.2958716
H    0.5083366   5.5508869  -2.2446127
O    2.1061614   4.3448592  -2.1996915
H    1.7780014   3.6056605  -2.7113041
H    2.9365610   4.5746889  -2.6161841
O   -0.7940660   4.4069767   0.3729773
H   -0.6620310   5.0030771  -0.3639639
H    0.0667681   4.0165381   0.5225556
O   -2.1377571  -1.6581551   0.2902411
H   -1.7445440  -1.7171658  -0.5802487
H   -1.3929457  -1.6714932   0.8910150
O   -2.7267189   0.5540213  -2.8231647
H   -2.4024656   1.0417996  -3.5799892
H   -2.2262582  -0.2616511  -2.8314631
O   -3.1059524   1.5172491   2.6898290
H   -3.0755209   2.4421710   2.4460165
H   -2.2454014   1.3411420   3.0696837
O   -1.6336382   1.6550484  -0.3378864
H   -1.9473396   1.4875863  -1.2263677
H   -1.4633024   2.5965455  -0.3173893
O    0.8922473   0.3081431   0.0813068
H    0.0252317   0.6887089  -0.0576352
H    0.7798025  -0.2772446   0.8299915
O   -1.1294959  -1.8468389  -2.4302273
H   -0.2184318  -1.5901846  -2.5714434
H   -1.2313509  -2.6550742  -2.9324549
O   -3.8419274   0.0229142   0.8727466
H   -3.5189039   0.6373960   1.5584970
H   -4.1991930   0.5058827   0.1037938
H   -3.1460103  -0.6061760   0.6041756
64
   Energy =    -1186.624793      kJ/mol
O    3.6800629  -3.5452818   1.3664443
H    4.2862228  -3.8809220   2.0265708
H    2.8526672  -3.4354923   1.8346471
O    1.1326583  -0.5641521   3.7516923
H    1.0890092  -1.4465470   3.3838265
H    1.1541375  -0.7001590   4.6987362
O   -0.6398882  -3.0522719  -4.4082365
H   -1.0524552  -3.3625377  -3.6023984
H   -0.9693766  -3.6400532  -5.0877965
O   -2.4522025  -2.6322748   1.6297867
H   -2.1802394  -3.5331129   1.8040796
H   -3.0706460  -2.7050300   0.9030917
O   -0.4349536  -6.1655155  -0.4624890
H    0.4160335  -5.7645215  -0.6382050
H   -0.3606554  -7.0508785  -0.8181060
O   -1.5683269  -0.0197412   2.4405369
H   -0.7575404  -0.1391266   2.9347267
H   -1.8517287  -0.9084733   2.2267849
O    1.2766112   0.7409495  -3.0186972
H    0.4956090   0.4812721  -3.5070153
H    0.9565251   0.9273307  -2.1362811
O    1.9038872  -4.4361994  -0.8981677
H    2.6222202  -4.3902412  -0.2675039
H    1.4249238  -3.6167447  -0.7759413
O   -1.1548090  -0.1773539  -4.3108773
H   -1.4893993   0.1614248  -5.1410156
H   -1.0143396  -1.1101857  -4.4719497
O   -2.2231272   1.6743488   0.2780673
H   -2.1646544   1.1828985   1.0971575
H   -2.7212318   2.4594422   0.5047200
O   -2.5034566  -0.4960997  -1.6719048
H   -2.1330020  -0.2449759  -2.5178075
H   -2.4438688   0.2967900  -1.1393389
O   -4.0972138  -2.6812300  -0.8280716
H   -5.0456527  -2.6030631  -0.9290901
H   -3.7528566  -1.8465998  -1.1453439
O   -1.0631016  -5.1542239   2.2057286
H   -0.8994560  -5.6453922   1.4008528
H   -1.3706703  -5.8117565   2.8293500
O   -1.6270283  -3.8284109  -1.8501780
H   -1.4168650  -4.6433390  -1.3945742
H   -2.4984354  -3.5937099  -1.5317186
O    3.6235222  -1.1013852  -0.2479140
H    3.7161044  -1.9018965   0.2682850
H    3.2968305  -0.4516088   0.3741103
O    0.5027389   0.8930991  -0.3279429
H   -0.3234304   1.2507389  -0.0033059
H    1.1141782   1.0037008   0.3999035
O    2.1788168  -3.1686327  -3.5519957
H    1.2830182  -3.1385033  -3.8873888
H    2.1308199  -3.7484890  -2.7921838
O    0.3766624  -2.0221964  -0.5917876
H   -0.4629570  -2.3125403  -0.9475837
H    0.2942792  -1.0708007  -0.5292534
O    0.9396076  -2.9794453   2.1650734
H    0.3126204  -3.6862929   2.3170761
H    0.6684862  -2.5936207   1.3323167
O    2.5770768   0.8161501   1.6786905
H    2.1802100   0.4481200   2.4679318
H    3.0792120   1.5684171   1.9914299
O    2.9650678  -1.0103236  -2.6078449
H    2.6604416  -1.8721850  -2.9492882
H    2.3011565  -0.3124386  -2.7639348
H    3.2039869  -1.0675136  -1.6634760
64
   Energy =    -1186.452220      kJ/mol
O    5.5214416  -3.1423020   1.0331626
H    6.1119940  -3.7819822   1.4305395
H    5.6817174  -2.3337819   1.5194323
O    5.8350864  -0.4043957   1.9843073
H    5.6499984   0.1510646   1.2273017
H    6.4817064   0.0874923   2.4900545
O   -0.0774689  -3.2970389  -3.5596767
H   -0.6242166  -4.0001376  -3.9097772
H   -0.3366600  -3.2267223  -2.6411306
O   -1.4255947   0.5346994   2.4502014
H   -0.6472781   1.0711795   2.3009910
H   -1.8850172   0.9729400   3.1662512
O    0.6204523  -4.2677695   1.5726233
H    0.3136890  -5.0329923   2.0586086
H    0.4819904  -3.5331371   2.1701138
O    1.0517963   1.8773051   1.8958359
H    1.2493782   2.2463924   1.0352621
H    1.7332443   1.2203805   2.0370093
O    3.2293181   0.1069745  -3.9713028
H    3.3155043   0.9390596  -3.5064830
H    2.2861767  -0.0056578  -4.0881339
O    2.8916376  -3.6955614  -0.0739932
H    2.2546078  -3.9750059   0.5832397
H    3.7129942  -3.6099137   0.4096277
O    0.4217341  -0.5646487  -4.3734539
H    0.2446175  -1.4959152  -4.2422154
H    0.0118062  -0.3588130  -5.2133599
O    1.2606547   2.9687363  -0.9540963
H    0.7630233   2.1994567  -1.2305438
H    0.6278840   3.6861472  -0.9819213
O    0.0694413   0.4672408  -1.6765117
H    0.0186537   0.1275024  -2.5697360
H   -0.7160675   0.1295088  -1.2466696
O   -2.1064834  -0.6082043  -0.0951852
H   -1.9807568  -0.2226449   0.7716412
H   -3.0561391  -0.6332347  -0.2108522
O    0.3268011  -1.8593402   3.0483373
H   -0.3187578  -1.1606629   2.9436703
H    1.1718228  -1.4223756   2.9441671
O   -0.4521690  -2.8882383  -0.8053402
H   -1.0385337  -2.2142062  -0.4622536
H   -0.1813808  -3.3855679  -0.0338557
O    5.9514483  -1.7173396  -1.5440144
H    5.7067641  -0.8588241  -1.1991491
H    5.8836238  -2.3057285  -0.7923166
O    3.6692442   2.6069470  -2.5372891
H    3.9972453   3.4074717  -2.9464672
H    2.8939763   2.8867366  -2.0509469
O    2.7364482  -3.7737286  -2.8915663
H    2.7272657  -3.8750412  -1.9399872
H    1.8152554  -3.6735397  -3.1307679
O    2.4559849  -0.8637800  -0.6130350
H    2.4038939  -1.8170530  -0.5466392
H    1.5963055  -0.5990032  -0.9396785
O    2.8279187  -0.4901480   2.2917706
H    3.7739562  -0.4475814   2.4298013
H    2.7302249  -0.6829069   1.3594878
O    4.7898200   0.7534639  -0.4799853
H    4.6702577   1.4917797  -1.0770162
H    3.9704191   0.2625792  -0.5388560
O    4.3521116  -2.0003696  -3.4103538
H    3.6991324  -2.7006992  -3.2223586
H    3.9138354  -1.1552027  -3.6243456
H    4.9824032  -1.8960814  -2.6727616
64
   Energy =    -1186.264805      kJ/mol
O   -2.0128501   1.1031968   4.1606701
H   -2.3062095   1.1092326   5.0715791
H   -1.2628493   1.6974612   4.1465327
O    3.1595257   2.0509591   3.0849584
H    2.8879712   1.1899737   2.7674469
H    3.9359455   1.8763875   3.6165111
O   -2.8717147   1.7814272  -2.8626868
H   -3.6005662   1.9917546  -3.4461156
H   -2.7057057   2.5934783  -2.3842881
O   -0.5317739   5.3901438   2.1386036
H    0.2297248   5.6581925   1.6246766
H   -0.2355551   4.6187619   2.6213827
O   -3.2263060   4.9193976   1.3677896
H   -3.8239507   5.6223553   1.6218025
H   -2.3705047   5.2056476   1.6864058
O    3.1095715   3.3500252   0.4054805
H    3.0639064   2.9096275   1.2539002
H    2.3764825   2.9882365  -0.0920542
O    0.3149775  -1.1744610  -1.3672002
H    0.1951819  -0.5450829  -2.0781034
H    1.2596261  -1.1864111  -1.2144017
O   -3.1361588   2.0575717   1.6229047
H   -3.2693685   3.0042167   1.6672867
H   -2.9336174   1.8016597   2.5225364
O   -0.1985779   0.8013161  -3.4148798
H   -0.0698646   0.6094065  -4.3435643
H   -1.1144569   1.0713100  -3.3506915
O    4.6970410   1.1636820  -1.0149367
H    5.4854301   1.4616929  -1.4682393
H    4.3262596   1.9582809  -0.6315504
O    1.0469660   2.6772520  -1.5346756
H    0.7275650   2.1162317  -2.2411390
H    0.7925451   3.5616258  -1.7973624
O    0.2343906   5.4431635  -1.8802371
H    0.7654178   5.7993035  -1.1681798
H    0.2859280   6.1035102  -2.5709884
O    1.8496964   6.0315507   0.4513126
H    2.4363587   6.7436290   0.7055233
H    2.3951929   5.2462039   0.4902382
O   -2.1810756   3.9609528  -1.2203086
H   -1.4433267   4.5414826  -1.4062198
H   -2.5830653   4.3287585  -0.4335593
O   -0.8847148  -1.1286665   2.6071766
H   -1.2874234  -0.4462515   3.1438206
H    0.0323860  -0.8653848   2.5332844
O    3.1017098  -1.1717260  -0.6857903
H    3.7110794  -0.4581114  -0.8736042
H    3.6419080  -1.9612508  -0.7120142
O   -3.3571795   0.1588863  -0.4551679
H   -3.4304023   0.8290458   0.2240787
H   -3.2535470   0.6524158  -1.2685191
O   -0.3849543   1.6091702   0.7090500
H   -1.3050858   1.8442744   0.8270974
H   -0.1206487   2.0683806  -0.0878939
O    0.2621350   2.7424404   3.3495126
H    0.1009998   2.3707012   2.4825082
H    1.1984185   2.6100045   3.4967716
O    1.7374358  -0.0703712   1.6503029
H    2.2148117  -0.5027386   0.9424739
H    1.0723504   0.4543896   1.2051750
O   -1.5410460  -1.3603717   0.2221813
H   -0.7734780  -1.2809580  -0.3750779
H   -1.2806545  -1.2294643   1.1534413
H   -2.2556638  -0.7479399  -0.0355673
64
   Energy =    -1186.118406      kJ/mol
O    5.7184193  -1.7928857   0.5162832
H    6.3897799  -2.2545371   1.0182834
H    5.3422405  -1.1687229   1.1365747
O    4.5450136   0.3458050   2.0195913
H    3.6133544   0.2372036   1.8296753
H    4.7695430   1.1950877   1.6399116
O    2.2151078  -1.8600598  -5.6588059
H    1.6640909  -2.1281986  -4.9237323
H    2.0729771  -2.5340605  -6.3231652
O   -2.1999016  -0.6227696   0.0213801
H   -3.0628738  -0.4979378   0.4157750
H   -1.7256200   0.1837531   0.2224509
O    1.4401583  -3.9271805  -0.8333612
H    1.3230667  -4.8732647  -0.7493042
H    0.8904338  -3.5554988  -0.1437911
O   -0.5445794   1.6266927   0.6080499
H   -0.3252329   2.2888498  -0.0471496
H    0.2899295   1.2042289   0.8104617
O    4.0538449   2.2535779  -4.1460141
H    3.6617745   2.5581906  -3.3278802
H    3.3162999   1.9166458  -4.6543009
O    3.8970569  -2.6119539  -1.5502880
H    4.4800044  -2.4531821  -0.8081189
H    3.1887234  -3.1444625  -1.1889718
O    1.9361380   1.0249853  -5.7556007
H    2.0737783   0.0844486  -5.8664931
H    1.8196905   1.3566971  -6.6456898
O    0.1867136   3.4487025  -1.6400786
H    0.1115527   2.7681990  -2.3087467
H   -0.3382606   4.1745495  -1.9768270
O    0.3676003   1.0824230  -3.2970154
H   -0.3533125   0.4532448  -3.2805629
H    0.7080085   1.0334907  -4.1900883
O   -1.6774825  -0.9369214  -2.8319916
H   -1.9463047  -0.8408112  -1.9185647
H   -2.4894378  -1.1253784  -3.3021658
O   -0.1533240  -2.4674857   1.0839351
H   -0.3811925  -2.7398947   1.9725973
H   -0.9009356  -1.9449072   0.7943842
O    0.7960743  -2.3916083  -3.2735348
H    0.9707037  -2.9574338  -2.5217387
H   -0.0684108  -2.0203640  -3.0983368
O    6.3406037   0.4918477  -1.2470825
H    6.0808893   1.2377552  -0.7066922
H    6.1893910  -0.2716424  -0.6902443
O    3.0885895   2.8628035  -1.3949922
H    2.2028426   3.2246216  -1.3752098
H    2.9597193   1.9147908  -1.4176987
O    4.7190962  -1.7906521  -4.1303893
H    4.4651261  -2.2050466  -3.3059939
H    3.9368370  -1.8485395  -4.6786328
O    2.7031791   0.0402696  -1.7953601
H    3.0249374  -0.8586117  -1.8612039
H    1.9335902   0.0615382  -2.3638070
O    1.8122308  -0.2134678   1.0167215
H    1.2575348  -0.9898935   1.0897057
H    2.0986727  -0.2085997   0.1036067
O    5.3744355   2.6983873   0.3830248
H    5.7982281   3.5291410   0.5977327
H    4.6308666   2.9438699  -0.1671523
O    5.6351505   0.4292992  -3.5831415
H    5.9106163   0.4657079  -2.6477386
H    5.2667331  -0.4452241  -3.8104370
H    5.0067193   1.1448789  -3.7957575
64
   Energy =    -1185.989993      kJ/mol
O    1.2419014  -5.0095916   2.4426446
H    0.8520688  -5.3539766   1.6393509
H    1.5201817  -5.7870399   2.9263651
O    0.3812908   0.3115785   4.1960246
H    0.1507307   0.4727677   5.1107439
H   -0.4565682   0.3146701   3.7336029
O   -0.1302108  -3.7166436  -4.3549703
H   -0.8926432  -3.6288562  -3.7832698
H   -0.4434576  -4.2381120  -5.0937521
O   -4.4421848  -0.7021372   0.8210893
H   -5.2157740  -0.4286384   1.3136434
H   -3.7046625  -0.3458107   1.3160070
O   -2.8747144  -5.5601517  -0.7383631
H   -3.5080628  -6.2773875  -0.7212223
H   -3.1596022  -4.9721584  -0.0391106
O   -1.8953632   0.0457254   2.1539909
H   -1.4245679  -0.7810074   2.0504728
H   -1.5399937   0.6112813   1.4686368
O    2.6697355  -0.8133736  -2.3622926
H    2.0125298  -0.7944737  -3.0576880
H    2.2619093  -0.3446982  -1.6343693
O    0.0178879  -5.3454209  -0.2009050
H   -0.8995549  -5.5843821  -0.3314716
H    0.0419662  -4.3996105  -0.3448291
O    0.5414708  -0.8691226  -4.3641062
H    0.6999107  -0.5304502  -5.2450426
H    0.3664902  -1.8010443  -4.4935471
O   -0.9315235   1.8263563   0.0504683
H   -1.1183735   1.4524941  -0.8104413
H   -1.0243315   2.7707890  -0.0731633
O   -1.2384291   0.2240971  -2.2699423
H   -0.7726998  -0.1033478  -3.0391804
H   -2.1167126  -0.1485136  -2.3449802
O   -3.8983728  -0.9714859  -2.0157909
H   -4.6743283  -0.7377289  -2.5248114
H   -4.1598817  -0.8373278  -1.1050406
O   -3.2900373  -3.4711186   1.1238186
H   -2.4484146  -3.2219442   1.5051773
H   -3.7762115  -2.6493966   1.0585582
O   -2.1521251  -3.2366994  -2.4092498
H   -2.8285916  -2.5691418  -2.2969510
H   -2.4755246  -3.9907832  -1.9166833
O    2.8740997  -3.0256727   1.0858720
H    2.7614665  -2.2355405   1.6139402
H    2.4162700  -3.7085315   1.5757160
O    1.3589789   0.0434813  -0.0110493
H    1.7553541  -0.0426539   0.8557371
H    0.7150506   0.7444055   0.0885147
O    1.8720267  -4.8493975  -2.4912658
H    1.2691940  -4.5095479  -3.1522849
H    1.3039210  -5.2332933  -1.8236348
O    0.1592267  -2.4979835  -0.7564023
H   -0.6100500  -2.4632848  -1.3246105
H    0.4313166  -1.5849958  -0.6654533
O   -0.6055752  -2.5651985   2.0821527
H   -0.2285060  -2.5724066   1.2025970
H   -0.1362024  -3.2557755   2.5497463
O    2.5410156  -0.5796866   2.5536223
H    1.8759311  -0.3225174   3.1918840
H    3.3427664  -0.1556143   2.8589247
O    3.1250556  -3.0324707  -1.3473356
H    2.9252515  -2.1609125  -1.7380403
H    2.9906592  -3.0269432  -0.3808509
H    2.6050414  -3.7396638  -1.7735384
64
   Energy =    -1185.878172      kJ/mol
O   -1.8387382   2.4004437  -0.6970656
H   -1.8800430   3.3555552  -0.7407381
H   -1.8500532   2.2026776   0.2392099
O   -3.5101634  -0.6989539   1.4097901
H   -3.2697767  -1.6243797   1.4504419
H   -4.1923602  -0.6577975   0.7398909
O    1.3848884  -2.5084979  -4.8618317
H    2.1815401  -2.5195426  -5.3919971
H    1.6987080  -2.4709737  -3.9585264
O    0.8152302  -0.0286873   2.0757729
H    0.0036689   0.4772372   2.1112692
H    1.1446462  -0.0165526   2.9742099
O    2.4164998   0.0079357  -0.3265234
H    2.0255102   0.0164561   0.5469214
H    3.2536618   0.4589207  -0.2187109
O   -2.6293453  -3.4764198   1.7668669
H   -2.8583699  -3.8211846   2.6297320
H   -2.8335690  -4.1893866   1.1620343
O   -3.3570735  -2.8171600  -4.4732692
H   -3.6746338  -3.0145324  -3.5923317
H   -2.5688267  -3.3513265  -4.5691043
O    0.1097186   0.6676854  -1.9225124
H   -0.4336003   1.3241304  -1.4869258
H    0.8873567   0.5950199  -1.3694752
O   -0.8676912  -4.3274827  -4.7945368
H   -0.1188926  -3.7489778  -4.9376595
H   -0.8162368  -4.9663006  -5.5052515
O   -3.1591622  -5.4107285  -0.3299773
H   -3.4101093  -6.3309226  -0.4082054
H   -2.3742411  -5.3295573  -0.8714210
O   -0.8845813  -4.6315475  -1.8825976
H   -0.0101975  -4.7561585  -1.5141193
H   -0.7497274  -4.6463770  -2.8299338
O    1.6079680  -4.6509587  -0.3893132
H    2.1949039  -5.2466400   0.0760052
H    1.2083842  -4.1211011   0.3002048
O    0.1997966  -2.8152459   1.2332640
H   -0.7252577  -2.9796524   1.4151880
H    0.3417817  -1.9108385   1.5120807
O    2.0053931  -2.3050645  -2.1163255
H    1.9835501  -3.0682961  -1.5393925
H    2.1855072  -1.5684660  -1.5325165
O   -3.5857162   0.8723474  -2.4641306
H   -3.0200024   1.3500737  -1.8578330
H   -4.2436695   0.4607947  -1.9041547
O   -4.1733334  -2.9249284  -1.6097674
H   -3.3214521  -2.4899610  -1.5788988
H   -4.0262729  -3.7702206  -1.1858503
O   -0.2476876  -0.0716018  -4.6273726
H    0.0005046   0.2314650  -3.7542161
H    0.2879928  -0.8514078  -4.7715956
O   -1.5862988  -1.7209240  -1.8622243
H   -1.0712200  -2.5244252  -1.7920038
H   -0.9437893  -1.0164664  -1.7799299
O   -1.7556120   1.4100719   2.0508452
H   -2.3810969   0.7037151   1.8905953
H   -2.1112590   1.8783442   2.8058866
O   -5.5287623  -0.5160143  -0.8012121
H   -5.3052593  -1.3855446  -1.1325952
H   -6.4825609  -0.4726468  -0.8663192
O   -2.6870941  -0.4139072  -4.3589058
H   -1.7215223  -0.3025627  -4.4452720
H   -2.9356694  -1.3574622  -4.3489178
H   -3.0285856   0.0510225  -3.5718801
64
   Energy =    -1185.758345      kJ/mol
O    2.1705408   2.1948451  -1.4832863
H    2.7909816   2.8552091  -1.7912210
H    2.6754190   1.6578937  -0.8728500
O    0.5951090   0.3017989   1.2763749
H    0.0813356   1.0361295   1.6120037
H    0.1541429   0.0520429   0.4645732
O   -2.9600898  -1.2143400  -5.2260587
H   -3.6035526  -1.4235534  -5.9028428
H   -3.4322228  -1.3319782  -4.4019817
O    2.2370869  -2.0071265  -1.1728232
H    1.9658354  -2.6984088  -0.5691654
H    2.7042962  -1.3785176  -0.6228981
O    1.9522241  -2.0781382  -3.9854007
H    2.6898155  -2.4226890  -4.4884861
H    2.1964270  -2.2240120  -3.0716518
O   -0.5377580  -2.3329766   2.3018324
H   -0.1223385  -1.4892042   2.1248407
H   -0.0105973  -2.9663565   1.8152291
O   -4.2993195   1.4880928  -1.4547459
H   -4.4175823   0.6541651  -1.9090913
H   -4.0153843   1.2431053  -0.5742840
O    0.6996709   0.4192132  -3.2274528
H    1.3047045   0.9876134  -2.7513155
H    1.2366481  -0.3222545  -3.5062582
O   -3.7646847  -1.3114885  -2.4330308
H   -2.8813696  -1.0854086  -2.1423527
H   -4.0287034  -2.0310353  -1.8599708
O   -3.3849655  -2.3188178   2.1615141
H   -2.4418663  -2.4193590   2.2892113
H   -3.7632981  -2.4924157   3.0232447
O   -4.0811894  -3.4553165  -0.4293702
H   -3.9633637  -3.1624825   0.4740769
H   -4.7313570  -4.1551669  -0.3715520
O   -1.2293426  -3.6026669  -1.1797090
H   -2.1597130  -3.7264138  -0.9927627
H   -1.1834736  -3.5349257  -2.1332069
O    1.0090098  -4.1201250   0.4889681
H    1.2684860  -5.0354448   0.5924719
H    0.2593046  -4.1493064  -0.1051210
O   -0.8608088  -2.9507452  -3.9288425
H   -1.4013998  -2.4234383  -4.5166861
H    0.0360839  -2.6736449  -4.1149880
O   -0.5740925   2.9878815  -1.0063546
H   -0.7455312   2.9218979  -0.0671495
H    0.3442003   2.7354855  -1.1006193
O   -2.9197661   0.3270783   0.8857937
H   -3.1700622  -0.4486140   1.3872959
H   -2.2994777   0.0011382   0.2339834
O   -1.6567890   1.2817581  -4.4878731
H   -0.8081265   0.9491213  -4.1963666
H   -2.1184274   0.5088648  -4.8124915
O   -1.0367510  -0.6308613  -1.1134488
H   -0.4560164  -0.3319097  -1.8128962
H   -0.9195290  -1.5804599  -1.0941454
O    3.3415609   0.2950399   0.4030889
H    4.0413871   0.2924739   1.0558430
H    2.5345220   0.3132662   0.9170999
O   -1.3057502   2.5639627   1.7722282
H   -1.6521152   3.1576072   2.4381626
H   -2.0065811   1.9279081   1.6303766
O   -2.4047470   2.6272729  -2.5774670
H   -3.1585284   2.2002927  -2.1283712
H   -1.6674817   2.7869542  -1.9584942
H   -2.1125516   2.1084977  -3.3505646
64
   Energy =    -1185.660869      kJ/mol
O   -1.8887227   0.1932860   2.4647441
H   -1.7942258   0.1831235   3.4170142
H   -1.0293434   0.4632087   2.1415412
O    2.8003343  -0.6717587   0.1845098
H    2.3392138  -1.5088955   0.1353051
H    3.5918609  -0.8633753   0.6871230
O   -3.8833999   1.5310950  -3.6143634
H   -3.1016236   1.2024067  -3.1709212
H   -3.8481646   2.4794161  -3.4906831
O   -0.1182724   3.7488587   0.1816053
H    0.1159239   2.8810914   0.5102133
H    0.5204699   3.9239010  -0.5092056
O   -2.8446181   4.4909274   0.0511772
H   -1.8995777   4.3621886   0.1297651
H   -3.0389946   5.2111800   0.6505979
O    2.4453423   1.2401722  -2.0494069
H    2.7025955   0.5956481  -1.3904223
H    2.4364720   0.7512959  -2.8720687
O   -2.5263167  -2.1926841  -3.5293462
H   -2.7717284  -1.6679917  -4.2911351
H   -1.6039372  -1.9844332  -3.3820407
O   -3.3633601   1.6325481   0.4053524
H   -3.2593462   2.5815089   0.4724768
H   -2.9752933   1.2913902   1.2108750
O   -3.2076568  -0.3714813  -5.7078490
H   -3.7513442  -0.4906280  -6.4863472
H   -3.6655167   0.2946207  -5.1954783
O    2.0163218  -0.2977614  -4.5122770
H    1.2692214   0.1115019  -4.9483913
H    2.5778896  -0.5953654  -5.2277662
O   -0.4811074   0.8311881  -5.2497509
H   -0.6527632   1.6194044  -4.7348717
H   -1.3480845   0.5243363  -5.5144090
O   -0.7830206   3.0388529  -3.3817350
H   -1.4844824   3.6792236  -3.2645686
H    0.0025850   3.4830658  -3.0633799
O    1.6740198   3.9741850  -2.1484801
H    2.0795031   3.1074211  -2.1360331
H    2.3906130   4.5708866  -2.3636376
O   -3.3411657   4.3457666  -2.8331761
H   -3.7441470   5.1416127  -3.1797109
H   -3.2854056   4.4966445  -1.8897897
O   -1.9964727  -1.9814367   0.4809258
H   -1.0864689  -2.2525872   0.3616711
H   -1.9608911  -1.3201889   1.1718212
O    0.1204197  -1.4229251  -2.5741236
H   -0.3332345  -0.6272017  -2.2968631
H    0.7548856  -1.1227182  -3.2246466
O   -5.0423730   0.0467293  -1.2611533
H   -4.6288494   0.6127597  -0.6096481
H   -4.9503004   0.5235195  -2.0858018
O   -1.4532106   0.8268013  -1.6565520
H   -1.1568285   1.6258494  -2.0919037
H   -2.0632767   1.1318458  -0.9852708
O    0.3508338   0.8352419   0.8092817
H   -0.0886438   0.7092413  -0.0314528
H    1.2038972   0.4157573   0.6989780
O    0.7733915  -2.8418544  -0.1793023
H    0.5876181  -2.5168917  -1.0600626
H    0.8802733  -3.7864051  -0.2899893
O   -3.6212407  -1.9801787  -1.3401913
H   -2.9663054  -1.9837868  -0.6168432
H   -4.1859578  -1.1852514  -1.3031667
H   -3.1886949  -2.0675457  -2.2105112
64
   Energy =    -1185.405828      kJ/mol
O   -0.3712004   2.9826907   0.7328721
H   -0.3157204   3.9380350   0.7233668
H   -0.3726904   2.7519887   1.6616486
O   -2.1990804  -0.1591884   2.4318273
H   -2.9337890   0.2250381   1.9538895
H   -1.7662390   0.5870315   2.8461407
O    2.1612229  -2.6108395  -3.0071311
H    2.2221605  -2.6845242  -2.0549187
H    3.0265080  -2.8699226  -3.3233732
O    1.3325039  -0.3504621   3.1074489
H    2.0740408  -0.3757036   2.5030176
H    1.1757031  -1.2672525   3.3327491
O    3.4006857  -0.3521205   0.9736778
H    3.1223793  -1.1809300   0.5844841
H    4.3520490  -0.4280756   1.0443178
O   -1.9973917  -2.9385892   3.2518104
H   -2.1998400  -2.0395736   2.9936694
H   -2.5014858  -3.4811985   2.6457448
O   -2.3871468  -1.9686359  -3.0378189
H   -1.7511623  -2.6787025  -3.1225568
H   -2.7788096  -2.0995201  -2.1744992
O    1.4330347   1.1334894  -0.5640265
H    2.1475791   0.8547412   0.0083169
H    1.0189166   1.8576227  -0.0949972
O   -0.3774422  -4.0845394  -3.0809589
H    0.4743119  -3.6600686  -3.1819077
H   -0.3945337  -4.7532365  -3.7653589
O   -3.3341099  -4.6015878   1.1989906
H   -3.9217617  -5.3542277   1.2626289
H   -2.5757427  -4.9298480   0.7163151
O   -0.9468932  -5.0295395  -0.2829307
H   -0.6670888  -4.7302065  -1.1477778
H   -0.1418832  -5.0546702   0.2339626
O    1.4266440  -4.9704063   1.5054515
H    1.8791630  -5.7746039   1.7591129
H    1.2292050  -4.5348868   2.3344218
O    0.7717701  -3.2370929   3.7630551
H    0.8891507  -3.4341947   4.6921536
H   -0.1761624  -3.1694698   3.6503509
O    1.9221494  -2.6373904  -0.1413682
H    1.8579970  -3.4302485   0.3907143
H    1.0791165  -2.2002923  -0.0226587
O   -2.1376107   1.6946892  -1.1990231
H   -1.5645089   2.1313074  -0.5691262
H   -2.8659730   1.3659103  -0.6724834
O   -3.2405971  -2.0750658  -0.2589846
H   -2.3293383  -1.8346642  -0.0926545
H   -3.3527162  -2.9135413   0.1884967
O    1.0516514   0.1062427  -3.1579863
H    1.3227624   0.4762272  -2.3180688
H    1.4431170  -0.7669058  -3.1727378
O   -0.4996389  -0.9937743   0.1837639
H    0.0396567  -0.2509851  -0.0869311
H   -0.8823385  -0.7208427   1.0173709
O   -0.3391216   1.9133921   3.4090812
H   -0.2878345   2.2885638   4.2879823
H    0.2944551   1.1962007   3.4173470
O   -4.2629008   0.5429401   0.4120554
H   -4.1351295  -0.3665786   0.1431662
H   -5.2080709   0.6801881   0.3514939
O   -1.4064619   0.2930031  -3.0720622
H   -1.8156703  -0.5925006  -3.0472188
H   -1.6997687   0.8403336  -2.3193431
H   -0.4332047   0.2328843  -3.1086918
64
   Energy =    -1185.287830      kJ/mol
O    1.0681749   1.1389357  -2.0061539
H    0.9946235   1.4721831  -2.9002387
H    1.1657742   0.1926503  -2.1104112
O    2.5861094   2.4424727   2.6023498
H    2.7624294   1.6639086   3.1301760
H    3.1473972   3.1197183   2.9793717
O   -0.6964242  -5.4393702   0.1344953
H    0.2184518  -5.2511171   0.3428556
H   -0.6742842  -6.2980399  -0.2874613
O    4.8215746  -2.1557838   3.1759478
H    5.7542585  -1.9673701   3.2781837
H    4.5977256  -1.7985627   2.3167994
O    3.7067899  -3.3554173  -1.1037482
H    4.5170179  -3.5618011  -1.5693528
H    3.9268146  -2.5955562  -0.5651840
O    2.9513501   0.0460962   4.1102605
H    2.3255024  -0.3508547   4.7157321
H    3.5693640  -0.6565302   3.9096954
O   -2.6335610  -2.0492759   2.3614580
H   -2.3697578  -2.9509574   2.5437479
H   -1.9970370  -1.5131994   2.8340152
O    1.1951684  -1.7731878  -1.7129848
H    2.0030325  -2.2780412  -1.8042527
H    1.0597136  -1.7065709  -0.7679634
O   -1.7385848  -4.7933586   2.7866387
H   -1.5007095  -5.1105602   1.9156337
H   -2.3521361  -5.4474963   3.1205698
O    0.7997183  -1.1483120   5.6953579
H    0.5680812  -1.2258793   6.6206572
H    0.6923083  -2.0329605   5.3464862
O    0.5466701  -3.4956955   4.1048793
H    1.3649652  -3.9650357   3.9437450
H   -0.1302572  -4.0584580   3.7294874
O    3.2060428  -4.5547180   3.4887384
H    3.6609317  -5.2368266   3.9823529
H    3.8168914  -3.8180879   3.4791817
O    3.6601560  -1.1209751   0.7471552
H    2.7466175  -1.2664655   0.9923718
H    3.6845194  -0.2147835   0.4404395
O    1.8858619  -4.5313856   0.9055267
H    2.3975966  -4.6595129   1.7040016
H    2.5295365  -4.2682341   0.2480424
O   -1.1143790   0.8397029  -0.0995491
H   -0.4258625   0.9815480  -0.7489152
H   -0.8337313   1.3468810   0.6619353
O   -0.6087475  -0.3263137   3.2883969
H   -0.1698897  -0.4374148   4.1315527
H   -0.5023369   0.6024015   3.0834185
O   -1.4531245  -3.0316367  -1.3955608
H   -1.2687601  -3.8489887  -0.9331793
H   -0.5939793  -2.7142649  -1.6730421
O    0.7801305  -1.7562446   1.1507226
H    0.9377765  -2.6663508   1.4011337
H    0.3789970  -1.3608838   1.9244364
O    3.3937227   1.6528855  -0.1525828
H    3.0696524   2.0318054   0.6642706
H    2.6339162   1.6522034  -0.7344290
O   -0.2606554   2.3369803   2.2185833
H    0.6694655   2.5122682   2.3600064
H   -0.6993613   3.1467152   2.4788096
O   -2.3878728  -1.2410431   0.0386429
H   -1.8662522  -0.4176923  -0.0081649
H   -2.0064323  -1.9352568  -0.5312308
H   -2.4809633  -1.5498715   0.9595907
64
   Energy =    -1185.181341      kJ/mol
O    5.3774332  -1.7540087   0.6907791
H    6.0627628  -2.3035541   1.0704821
H    5.1447196  -1.1436851   1.3902080
O    4.6208760   0.5309172   2.3235984
H    4.6699505   0.7601764   3.2514363
H    4.8532446   1.3379583   1.8647512
O    2.1578729  -1.8264945  -5.7489423
H    2.0107710  -2.4793472  -6.4330444
H    1.5907587  -2.1019137  -5.0289583
O   -1.5824018  -0.8093851  -0.3714282
H   -1.2788335   0.0362595  -0.0419090
H   -1.0973495  -1.4548640   0.1423153
O    1.2629935  -4.0179651  -0.9877893
H    0.8992123  -3.6303389  -0.1920127
H    1.0521351  -4.9489008  -0.9188781
O   -0.3722253   1.6720356   0.6922252
H   -0.1905512   2.3020491  -0.0048608
H    0.4753477   1.2677560   0.8766950
O    4.0074989   2.2445440  -4.1350335
H    3.5970407   2.5566824  -3.3288418
H    3.2781968   1.9303999  -4.6691526
O    3.7265064  -2.6280757  -1.5280373
H    3.0062382  -3.1916673  -1.2462048
H    4.2255755  -2.4594730  -0.7290665
O    1.9278545   1.0673941  -5.7999632
H    1.7790377   1.4034746  -6.6835665
H    2.0400955   0.1243604  -5.9180340
O    0.1663303   3.4456098  -1.6598536
H    0.0485479   2.7592459  -2.3162705
H   -0.4839833   4.1095771  -1.8880880
O    0.3021091   1.1166175  -3.3709149
H   -0.4298182   0.5012898  -3.4097152
H    0.6829920   1.0915621  -4.2484978
O   -1.7631901  -0.9095260  -3.1827765
H   -1.8345103  -0.8850500  -2.2287505
H   -2.6612662  -1.0390957  -3.4869512
O    0.3642578  -2.4916500   1.2761440
H    0.9271049  -1.7207514   1.3452071
H    0.0685127  -2.6534210   2.1718092
O    0.7347032  -2.3954274  -3.3836969
H    0.8255978  -2.9758049  -2.6282160
H   -0.1414249  -2.0209544  -3.2941379
O    6.1328299   0.4201826  -1.1575749
H    5.9028927   1.1900561  -0.6376952
H    5.9223304  -0.3225087  -0.5919329
O    3.0295810   2.8193948  -1.3674033
H    2.1564329   3.2111302  -1.3700414
H    2.8704468   1.8788110  -1.4437559
O    4.5840479  -1.8357936  -4.1078148
H    3.8184016  -1.8773244  -4.6804510
H    4.2949614  -2.2427667  -3.2913265
O    2.5553109   0.0315554  -1.8083485
H    2.8213950  -0.8853802  -1.8737683
H    1.7674443   0.0915312  -2.3482747
O    2.0207165  -0.0968878   1.0852270
H    2.2468240  -0.0703882   0.1556979
H    2.8312035   0.1396117   1.5358155
O    5.2421180   2.6857137   0.4776659
H    4.5048260   2.8890693  -0.0975717
H    5.7325524   3.5053182   0.5374475
O    5.5046576   0.3688998  -3.5261092
H    5.7428973   0.3983444  -2.5802972
H    5.1264283  -0.4970225  -3.7696392
H    4.9013229   1.0984487  -3.7626072
64
   Energy =    -1185.056795      kJ/mol
O    3.9472520   3.7727037  -1.2587088
H    3.9324189   3.2560819  -0.4532691
H    4.4538521   4.5528192  -1.0337034
O    2.0281446   3.2455286   3.8251178
H    2.3245676   3.6567987   4.6368083
H    2.3172158   2.3361311   3.8978177
O    1.5237582  -2.0230214  -3.8059830
H    2.2000119  -2.1385518  -3.1387612
H    1.7782407  -2.6184104  -4.5106829
O    4.9222500  -1.4229276   2.6557858
H    5.2986732  -0.9159010   1.9367025
H    5.6565479  -1.5782911   3.2495198
O    5.5519978  -0.4017536  -2.4991847
H    5.1973747   0.3840613  -2.9146225
H    6.3439863  -0.6001030  -2.9984472
O    2.7741588   0.5026764   3.4166976
H    1.9724084  -0.0197539   3.4060149
H    3.4772069  -0.1348092   3.2934632
O   -1.5519861   0.3594236  -1.4595527
H   -1.3421645  -0.5596208  -1.6244269
H   -1.3096581   0.5000984  -0.5444904
O    4.2376795   1.9988936  -3.5488268
H    4.5165427   2.5398118  -4.2874025
H    4.1466846   2.6145447  -2.8218159
O   -0.6737584  -2.4018565  -1.8921178
H   -0.0371599  -2.3345214  -2.6034964
H   -1.2962538  -3.0650699  -2.1896053
O    0.2476430  -0.9429652   3.2071490
H    0.2983183  -1.5723041   2.4879718
H   -0.3401335  -1.3516684   3.8422330
O    0.6014304  -2.3929792   0.7946932
H    0.2460724  -2.5041965  -0.0868978
H    1.4778821  -2.7746284   0.7496640
O    3.3992638  -3.2796898   0.9713750
H    3.6157621  -4.1870673   1.1850241
H    3.9062548  -2.7593315   1.5943026
O    5.6907015   0.1807580   0.4032570
H    5.7481016   0.0149422  -0.5375201
H    4.9775023   0.8126621   0.4921128
O    3.3108507  -2.0098707  -1.6113993
H    3.4955326  -2.4666510  -0.7909753
H    4.1290627  -1.5622207  -1.8258519
O    0.9724330   3.6502165  -1.1666333
H    0.7651572   3.6800424  -0.2328247
H    1.9243098   3.7418544  -1.2038389
O   -0.3460318   0.9260422   1.0355367
H   -0.2434792   0.4034338   1.8306560
H   -0.2068353   1.8284023   1.3222802
O    1.5816501   0.8985548  -4.1875144
H    1.6015204  -0.0511121  -4.0709418
H    2.4630006   1.1874132  -3.9516473
O    1.7402422   0.3918450  -0.9734520
H    2.1566155  -0.4651337  -1.0632959
H    1.0615684   0.2603044  -0.3116739
O    3.3718638   1.9772529   0.8746677
H    2.7727962   1.4986300   0.3020514
H    3.1624509   1.6654127   1.7548683
O    0.2594885   3.7036225   1.6249826
H   -0.4252197   4.3148856   1.8958761
H    0.8510879   3.6583956   2.3758595
O   -0.0536795   1.9669005  -2.6396938
H    0.3677170   2.5961654  -2.0243595
H    0.6090592   1.5228097  -3.2016070
H   -0.6047127   1.3187602  -2.1617166
64
   Energy =    -1184.868454      kJ/mol
O    0.9913971  -1.2815692   2.7432186
H    1.1483690  -1.2959372   3.6871490
H    0.5178028  -0.4639275   2.5914892
O    3.9646879  -3.6610471  -0.5040181
H    4.7842818  -4.0871091  -0.2538420
H    3.2930916  -4.3257554  -0.3524513
O   -2.7131240   0.9115373  -2.2152420
H   -1.8394199   1.2941494  -2.2933462
H   -2.7545746   0.2633811  -2.9181123
O    3.3505843   1.3998471  -0.6304063
H    3.2289044   0.5153185  -0.2859438
H    3.6855144   1.2677158  -1.5170936
O    1.2197507   2.9493131   0.3952833
H    1.4735336   3.8581901   0.5546195
H    2.0294233   2.5189673   0.1212683
O    3.7743677  -1.9915570  -2.9578101
H    3.3213276  -2.5033307  -3.6276561
H    3.8532821  -2.5877298  -2.2133629
O   -2.2897160  -3.2478632  -2.2847320
H   -2.4613909  -2.5902297  -2.9584508
H   -1.3954577  -3.5410776  -2.4584520
O   -0.4000645   1.1861648   2.0092501
H    0.1410994   1.8111001   1.5271207
H   -0.8466207   1.7154893   2.6697457
O   -2.5230536  -1.1931063  -4.3417426
H   -2.9992580  -1.1468097  -5.1705593
H   -1.6114393  -1.0248607  -4.5794486
O    1.9779112  -3.2509763  -4.9640069
H    2.0622470  -3.6143409  -5.8453155
H    1.4709048  -2.4481347  -5.0833432
O    0.3946880  -0.8194314  -4.4510453
H    0.7947320   0.0360523  -4.6058472
H    0.4434807  -0.9387016  -3.5027599
O    1.7212407   1.8189028  -4.4050815
H    2.6164586   1.5768208  -4.1687926
H    1.8243981   2.5223468  -5.0456877
O    4.2219266   0.7854685  -3.4236067
H    5.1365383   0.9272291  -3.6670007
H    4.1484520  -0.1618374  -3.3093083
O    0.0130186   1.7624237  -2.0389974
H    0.6022203   1.9240236  -2.7755964
H    0.3879683   2.2666129  -1.3171545
O   -0.3287583  -3.4173897   1.2981021
H    0.3380581  -3.9897343   0.9191183
H    0.1678046  -2.7655530   1.7924557
O    0.6016623  -3.8169149  -2.4267879
H    1.0435588  -3.7695705  -3.2743356
H    0.6306770  -2.9212023  -2.0910672
O   -2.4951503  -0.1223733   0.4451987
H   -2.5652619   0.2952954  -0.4129904
H   -1.7948861   0.3564024   0.8882057
O    0.4228788  -1.0924772  -1.4401506
H    0.2166765  -0.1614431  -1.5208191
H    1.1772591  -1.1207337  -0.8519642
O    2.6796291  -1.2295367   0.3806858
H    3.1617130  -2.0460336   0.2511516
H    2.2843676  -1.3195935   1.2475822
O    1.5197083  -5.2474114  -0.1011895
H    1.2955405  -6.1769602  -0.0619564
H    1.1531388  -4.9474170  -0.9327432
O   -2.2711857  -2.5367485   0.0823297
H   -2.3484742  -1.5714001   0.2019732
H   -2.2682736  -2.7776785  -0.8632547
H   -1.4847972  -2.8889087   0.5403275
64
   Energy =    -1183.845447      kJ/mol
O    0.5689428  -2.5055211  -2.2600287
H    0.2157569  -2.7024684  -3.1273941
H    0.0849146  -3.0808325  -1.6679266
O   -2.9348091   2.4863749  -1.0881256
H   -2.9101130   2.4523021  -2.0442012
H   -2.4546509   3.2833646  -0.8642801
O   -2.6858040   1.8896840  -3.9614204
H   -3.2441201   2.0532896  -4.7212675
H   -2.7053695   0.9394082  -3.8498662
O   -0.7390735  -3.6999988   0.0464471
H   -0.1317143  -3.0978603   0.4758598
H   -0.6140573  -4.5320730   0.5023799
O    0.1280847   1.6844074  -3.3266544
H   -0.7730211   1.8357132  -3.6111998
H    0.3737631   2.4892194  -2.8708352
O    4.3920091  -0.3313913  -3.7782214
H    4.3084099   0.5994844  -3.5724718
H    5.2302651  -0.4015837  -4.2345668
O    3.5926134   2.3097428  -2.9321391
H    3.1902451   2.0140760  -2.1157250
H    3.0111146   3.0003971  -3.2494829
O   -0.4408083  -2.4563876  -4.9619890
H   -0.4316368  -2.9189274  -5.7997384
H    0.2488617  -1.7980219  -5.0442142
O   -3.0575277  -2.3224218  -0.9376843
H   -2.3916135  -2.8881727  -0.5473825
H   -3.8884822  -2.7421261  -0.7158418
O    0.9391462   4.0514888  -1.9676320
H    1.6370381   4.0728777  -1.3131546
H    0.1703578   4.3902174  -1.5092887
O    1.5458229  -0.4631825  -4.6189962
H    1.1991120   0.3713472  -4.3040310
H    2.4838366  -0.4177660  -4.4348255
O    0.4805843   1.0888361   1.3707558
H   -0.3728215   0.8723917   0.9956536
H    0.4081868   2.0114622   1.6144175
O    2.8340755   1.2036897  -0.3272145
H    2.0269176   1.1525770   0.1843859
H    2.9702931   0.3129499  -0.6495166
O    2.9813946   4.0432275   0.1989885
H    3.1787595   3.1148803   0.0762291
H    3.8317899   4.4785147   0.1423847
O   -1.3559944   4.7908960  -0.2240232
H   -0.8368955   4.6124776   0.5599120
H   -1.7721357   5.6347094  -0.0489329
O    1.2006010  -1.7995031   0.9757997
H    1.9660766  -1.7330173   0.4052928
H    1.0389650  -0.9018337   1.2654802
O   -2.2231270  -0.8466929  -3.3093562
H   -1.7560927  -1.4231593  -3.9138532
H   -2.5722176  -1.4342238  -2.6394350
O    3.1271341  -1.4996472  -1.3966081
H    2.3572160  -1.9053377  -1.7947196
H    3.6744216  -1.2444812  -2.1390487
O    0.5831088   4.0013972   1.8431612
H    1.4358068   4.1089878   1.4222316
H    0.7118886   4.3298454   2.7327615
O   -1.7977497   0.1246786  -0.0781069
H   -2.2767390   0.8788347  -0.4211360
H   -2.3641402  -0.6238739  -0.2644458
O    0.1737963  -0.1186874  -1.5920162
H    0.1489476   0.5368405  -2.3144090
H   -0.6171587  -0.0510625  -1.0245634
H    0.2851520  -1.0240637  -1.9385407
64
   Energy =    -1183.604073      kJ/mol
O   -1.9624361  -0.9142026  -2.9345776
H   -2.2214418  -1.7392954  -3.3444425
H   -1.8050321  -0.3209516  -3.6688313
O    4.0134026  -2.2092350  -1.8777463
H    3.6346494  -3.0831231  -1.9711105
H    4.1702102  -2.1151542  -0.9383787
O    2.4374148  -4.6197005  -2.4655945
H    2.6514171  -5.4883896  -2.8053498
H    1.8498044  -4.2441555  -3.1209808
O   -0.9896925   1.1732944  -4.7166724
H   -0.8070453   1.5514085  -3.8567183
H   -1.4461482   1.8675038  -5.1916174
O    0.5415361  -3.4441006  -0.6272117
H    1.2025451  -3.9260523  -1.1238413
H    1.0024040  -3.1427718   0.1555098
O   -3.2359724  -2.0298163   1.4817362
H   -2.5236443  -2.3555044   2.0316154
H   -4.0153208  -2.1001139   2.0326677
O   -0.9214774  -3.1200904   2.7564160
H   -0.7883497  -3.6586444   3.5362158
H   -0.0431371  -2.8266108   2.5150879
O   -2.3854817  -3.6480416  -3.7511576
H   -3.0367374  -4.2403857  -4.1264520
H   -2.4660839  -3.7713999  -2.8055693
O    0.9954318  -0.7496899  -5.5267338
H    0.3558894  -0.0497371  -5.3967230
H    1.3011738  -0.6309545  -6.4257749
O    4.4320395  -1.6029244   0.9792862
H    4.4944821  -0.6516691   1.0633420
H    5.1926301  -1.9359608   1.4551433
O   -2.3189708  -3.5374783  -0.9195025
H   -1.3910776  -3.6133822  -0.6979083
H   -2.7182702  -3.1397164  -0.1460707
O    2.0377787   1.5222509  -0.7595645
H    2.2418984   0.9343467  -1.4865825
H    2.8308949   1.5253991  -0.2240199
O    0.2375041   0.3790472   1.2072766
H   -0.6180730   0.2682554   0.7930733
H    0.7859518   0.7652695   0.5247162
O    4.2185012   1.3085524   1.1993766
H    4.8753564   1.9908045   1.3369438
H    3.6381027   1.3784575   1.9570719
O    1.6279967  -2.1357237   1.6750214
H    2.5670232  -1.9790020   1.5774561
H    1.2251578  -1.2815399   1.5202890
O   -0.6137167   1.9741247  -1.9919496
H   -1.2032445   1.5780880  -1.3504956
H    0.2399699   1.9827676  -1.5595195
O    0.4849661  -3.1370108  -3.9502336
H   -0.4380574  -3.3864149  -3.9911786
H    0.5735347  -2.4388863  -4.5987928
O   -2.3102145   0.1087578  -0.2492420
H   -2.3750022  -0.3006760  -1.1118067
H   -2.7208470  -0.5187373   0.3453017
O    2.2264565   1.1403097   3.2375333
H    1.9468388   1.5824353   4.0389010
H    1.4138430   0.9710096   2.7612475
O    2.1734849  -0.3605813  -2.9249370
H    2.8434716  -1.0095941  -2.7110410
H    1.9901929  -0.5024824  -3.8534409
O    0.1757107  -1.1823839  -1.6659253
H   -0.6460271  -1.1286214  -2.1894156
H    0.3088943  -2.0796696  -1.3063058
H    0.9476521  -0.8910696  -2.1869130
64
   Energy =    -1182.286360      kJ/mol
O   -1.8375543   0.7794916  -0.4001341
H   -2.6149727   0.2249745  -0.4632417
H   -1.7966718   1.2315886  -1.2426234
O    2.4081497  -3.5270162  -1.5607386
H    1.6207412  -4.0689906  -1.5148809
H    2.7037513  -3.4565953  -0.6532630
O   -0.2611785  -4.7248995  -1.1525030
H   -0.7281565  -5.5365142  -1.3501499
H   -0.8048124  -4.0364229  -1.5350122
O   -0.9847055   2.1673356  -2.8145745
H   -0.2713204   2.3740371  -2.2110785
H   -1.2312397   3.0114065  -3.1922204
O    0.1213112  -2.8434606   1.0467809
H    1.0527428  -2.9070473   1.2571214
H   -0.0252077  -3.5311069   0.3975306
O   -1.2984359   0.3705286   4.2548421
H   -1.6167703   0.5102054   5.1464726
H   -0.5226010  -0.1796494   4.3608403
O    0.9757194  -1.3343507   3.8734351
H    1.6761635  -1.9164440   4.1673684
H    1.3947776  -0.7593099   3.2334590
O   -3.8017522  -1.3262981  -0.2947803
H   -3.3996913  -1.4495533   0.5648746
H   -4.7308635  -1.5064302  -0.1528090
O   -0.7004094  -0.4573365  -3.9555673
H   -0.8120048  -0.4789148  -4.9057946
H   -0.8041965   0.4651570  -3.7230049
O    3.5482431  -2.8687699   4.2246832
H    3.9641034  -3.3877479   4.9128498
H    4.0284919  -2.0409947   4.2255113
O   -2.1588769  -1.3962604   2.0149639
H   -1.9662743  -0.8730991   2.7928185
H   -1.3986414  -1.9692874   1.9173253
O    3.2396982   0.7029220  -0.5164976
H    4.0001389   0.2032262  -0.2200430
H    2.8167233   0.1358024  -1.1609500
O    2.1684448   0.7585337   2.2004911
H    2.4854814   0.6983408   1.2995384
H    1.3145227   1.1841307   2.1260903
O    5.1980776  -0.9111270   0.8707359
H    6.1137511  -1.1024964   0.6688174
H    5.2108078  -0.6104967   1.7792020
O    3.0228329  -2.9140605   1.2989827
H    3.1946341  -3.1200048   2.2176353
H    3.6815765  -2.2575571   1.0733471
O    0.9456365   2.5703635  -0.7368289
H    1.7734429   2.0961732  -0.6611230
H    0.5814877   2.5595277   0.1481171
O   -1.5528379  -2.2940428  -1.8783197
H   -1.4513041  -1.7018896  -2.6232337
H   -2.3751512  -2.0254390  -1.4690472
O   -0.5003994   1.9185939   1.8903101
H   -0.8330000   1.5718336   2.7179485
H   -1.0811096   1.5494456   1.2252112
O    4.5409825  -0.1464170   3.6371905
H    4.9332229   0.5074772   4.2154820
H    3.7433451   0.2698117   3.3110318
O    1.5522430  -0.8859212  -2.2011079
H    1.7985956  -1.8084647  -2.1372706
H    0.9193429  -0.8559938  -2.9183199
O    0.2372745  -0.5968244  -0.0864837
H   -0.6137793  -0.1359239  -0.2108371
H    0.1123769  -1.4598896   0.3513572
H    0.7146687  -0.6940030  -0.9319638
64
   Energy =    -1182.069024      kJ/mol
O    1.7171431  -2.5636773   0.8957944
H    1.6518768  -3.4910114   1.1230455
H    1.9249874  -2.5599475  -0.0383566
O   -4.3405767  -1.3846393   0.6588276
H   -5.2798626  -1.5271539   0.5435765
H   -4.0210926  -1.1722467  -0.2179110
O   -2.9369144  -0.8135645  -1.8168413
H   -3.1614988  -0.7023286  -2.7404428
H   -2.2865717  -1.5156146  -1.8112535
O    1.2516585  -5.2122894   1.9909704
H    1.2066318  -4.7026639   2.7997384
H    1.8456568  -5.9342408   2.1954292
O   -0.8526101   0.5827845  -0.2972022
H   -1.2372241   1.3499952   0.1262491
H   -1.5511841   0.2417620  -0.8553682
O    3.4117927   1.5639501   1.6837676
H    4.0379707   2.2837077   1.7592748
H    2.5743746   1.9464907   1.9450049
O    0.7139663   2.1880144   2.3339619
H    0.5090192   1.5364864   3.0043045
H   -0.1395378   2.5035093   2.0375756
O    1.9424186  -2.1796433  -1.9591086
H    2.5546716  -2.2783865  -2.6879757
H    2.0484413  -1.2708530  -1.6785544
O   -1.1124131  -5.0011085   0.3935373
H   -0.3518940  -5.2113655   0.9350666
H   -1.4842733  -5.8519593   0.1619683
O   -1.9320963   2.8047617   1.2016843
H   -2.4179075   2.1799758   1.7397190
H   -2.4018126   3.6313346   1.3112067
O    2.0094741   0.3112400  -0.6271442
H    1.1086473   0.6170302  -0.5229587
H    2.4965364   0.7610412   0.0630011
O   -1.4367578  -2.0368651   4.5704921
H   -1.7732494  -2.2869466   3.7102107
H   -2.1109236  -1.4630513   4.9339333
O    0.4999255   0.1706778   4.4356123
H   -0.1402405  -0.5406862   4.4356140
H    1.2808922  -0.2097718   4.0341146
O   -1.3651320   2.1550057   5.4834273
H   -0.6173974   1.6248680   5.2082943
H   -1.0053712   2.7570629   6.1345422
O   -2.9491724   0.4653281   2.4469359
H   -3.1842019   0.3283347   3.3644571
H   -3.5453588  -0.1028145   1.9594659
O    1.1706427  -3.3694369   4.1602986
H    0.3456993  -2.9660060   4.4296739
H    1.7718587  -2.6333983   4.0478812
O   -0.8680506  -2.6726007  -1.3393358
H    0.0337963  -2.5615511  -1.6396546
H   -0.8651183  -3.5103740  -0.8767577
O    2.7959010  -0.9924646   3.0537873
H    3.1701328  -0.1821523   2.7085399
H    2.5485237  -1.4925046   2.2762169
O   -3.3209877   0.0656533   5.3306317
H   -4.0140255   0.1068641   5.9893058
H   -2.7471379   0.8022893   5.5401912
O   -2.1312371  -2.7503606   1.8557670
H   -2.9198707  -2.4213592   1.4248767
H   -1.9165540  -3.5535348   1.3817695
O   -0.2591737  -1.1311067   1.4340536
H    0.5319857  -1.6377641   1.1703290
H   -0.4780487  -0.4465381   0.7740193
H   -1.0191027  -1.7206701   1.5987002
64
   Energy =    -1181.782040      kJ/mol
O   -1.3665601   0.1388889  -2.1795547
H   -1.8641637  -0.5713212  -2.5843307
H   -1.0253884   0.6434350  -2.9177188
O    3.7810196  -3.0240654  -0.9521954
H    3.6908107  -2.7791301  -0.0314782
H    3.1297608  -3.7132206  -1.0817268
O    1.4683656  -4.7848001  -1.3931923
H    1.0530468  -4.2524353  -2.0713879
H    1.4108878  -5.6811550  -1.7234883
O    0.2084866   1.7640750  -4.0110664
H   -0.0059465   2.5339403  -4.5375425
H    0.4706516   2.1197551  -3.1621775
O    0.0874966  -2.8555088   0.2632437
H    0.3284154  -2.7315675   1.1810933
H    0.6336547  -3.5839595  -0.0315819
O   -2.5890286  -0.6647258   2.3700669
H   -3.1588819  -0.5850340   3.1347680
H   -1.7868496  -1.0613060   2.7093075
O    0.1209236  -1.7215426   2.9285950
H    0.7458526  -1.9979264   3.5986152
H    0.4884272  -0.9103650   2.5781905
O   -2.6572573  -2.2907825  -3.0350317
H   -3.4371668  -2.6264568  -3.4765237
H   -2.8468082  -2.3935632  -2.1026381
O    1.5147044  -0.7200078  -4.6815085
H    1.1229504   0.1489966  -4.5965884
H    1.8576770  -0.7419900  -5.5746702
O    2.5376344  -2.1510789   4.5917632
H    2.8579613  -2.5807385   5.3846280
H    2.7075696  -1.2207183   4.7380590
O   -2.7125049  -2.2670190  -0.1936428
H   -2.9458157  -1.7801096   0.5965069
H   -1.8150663  -2.5606333  -0.0379320
O    3.0612695   1.3436349  -0.0226146
H    3.7798614   1.1618273   0.5827142
H    3.1407642   0.6703246  -0.6980293
O    0.9817607   0.9105546   1.9857544
H    1.6586016   0.9799209   1.3127566
H    0.1645749   1.0967870   1.5238277
O    4.8096955   0.6110939   2.1635134
H    4.3258850   0.7948002   2.9685170
H    5.7222425   0.7956456   2.3849853
O    3.3738099  -1.9676929   1.7000595
H    3.9184747  -1.1856469   1.7872124
H    3.1775177  -2.2245823   2.6007973
O    0.7101650   2.5516777  -1.3024278
H    0.0108169   2.3709669  -0.6746482
H    1.5115731   2.2875114  -0.8509720
O    0.2343598  -2.7636394  -3.0380909
H    0.5797306  -2.1675011  -3.7023118
H   -0.7159741  -2.7051583  -3.1345106
O   -1.5067176   1.2972105   0.4716343
H   -1.9972209   0.7510548   1.0856144
H   -1.6602096   0.8943987  -0.3827861
O    2.7699838   0.7850508   4.3025236
H    2.0922570   0.9314582   3.6429005
H    2.6344600   1.4820764   4.9441153
O    2.7619602  -0.6371664  -2.0851598
H    2.5430113  -0.7342532  -3.0117055
H    3.1482813  -1.4779544  -1.8408592
O    0.5855073  -0.6902227  -0.8551407
H    1.4187118  -0.7031768  -1.3628691
H   -0.1641865  -0.4059641  -1.4113259
H    0.4103290  -1.5553743  -0.4391949
64
   Energy =    -1181.674514      kJ/mol
O   -2.0003270   1.3716390   0.3304497
H   -1.8120396   1.9558963  -0.4037455
H   -2.6959564   0.7986954   0.0084455
O    2.7300096  -2.3940302  -0.3328468
H    2.7616604  -2.1844773   0.6003933
H    1.9790906  -2.9806609  -0.4213701
O    0.1447579  -3.8478741  -0.5440317
H   -0.3159287  -3.1543608  -1.0158987
H   -0.0802112  -4.6492726  -1.0162611
O   -0.9219165   3.2117959  -1.6432159
H   -0.4076559   3.4602652  -0.8753291
H   -1.2305999   4.0427094  -2.0039770
O   -0.5574191  -2.2790178   1.7835344
H   -0.3263085  -2.8942402   1.0878760
H   -0.0315989  -2.5566555   2.5333888
O   -2.4441725   0.4295687   4.9502152
H   -1.6155729   0.1421182   5.3331592
H   -3.0366861   0.5141562   5.6969573
O    0.3289682  -0.3447938   5.6970970
H    0.8342001  -0.1781512   6.4925982
H    0.6647605   0.2883949   5.0629307
O   -3.7987273  -0.7705153  -0.3304399
H   -4.7126309  -0.9676003  -0.5348632
H   -3.7196877  -0.9458919   0.6070285
O    0.0082143   0.7812255  -2.8526730
H    0.1880001   0.8581475  -3.7894821
H   -0.2734424   1.6573134  -2.5900118
O    0.9105000  -2.7717895   4.1810472
H    1.0705424  -3.5334045   4.7379856
H    0.6838644  -2.0712681   4.7924042
O   -3.0313894  -0.9730006   2.4211906
H   -2.9213145  -0.5653798   3.2800154
H   -2.2439004  -1.5043326   2.3054375
O    2.7780257   2.0341414   1.4486494
H    2.5993412   1.4045855   0.7503784
H    3.5059273   1.6500952   1.9370337
O    1.0885709   1.7397174   3.8346332
H    0.2133159   1.9905269   3.5398881
H    1.6160663   1.7279720   3.0362211
O    4.5005265   0.6630431   3.3793670
H    4.2408835   0.9854694   4.2421984
H    5.4476837   0.5422250   3.4437676
O    2.6017254  -1.2834542   2.3313233
H    2.1992266  -1.7661015   3.0530556
H    3.2549296  -0.7244697   2.7516943
O    0.3790949   3.6486400   0.8610268
H    1.2123546   3.2334622   1.0827405
H   -0.1794802   3.4856450   1.6208148
O   -1.1379391  -1.4454115  -1.3662641
H   -2.0532319  -1.2720271  -1.1471110
H   -0.8902114  -0.7262100  -1.9469804
O   -1.5857111   2.4378464   2.9640071
H   -2.0024926   1.8992389   3.6363511
H   -1.8796542   2.0578561   2.1363259
O    3.1898244   1.6429204   5.8209799
H    2.4768311   1.9335736   5.2526380
H    3.4381376   2.4252696   6.3130384
O    1.7814969   0.2956582  -0.6262237
H    1.3312905   0.4197973  -1.4615409
H    2.1220077  -0.5977390  -0.6679980
O   -0.0084456   0.0715660   1.1111443
H   -0.1975076  -0.8526228   1.3607764
H    0.7046654   0.1205754   0.4468729
H   -0.8138393   0.5268447   0.8009058
64
   Energy =    -1181.479364      kJ/mol
O    0.8254322   1.8200754   2.8267911
H    0.9416860   2.7054385   3.1709836
H    1.7088740   1.4526494   2.8072994
O    1.1027328   3.4995003  -3.2456165
H    1.3395275   3.4926842  -4.1728344
H    0.2920466   2.9928415  -3.2016160
O    0.6479733   5.6241347  -1.3249903
H    0.6631513   6.5069357  -1.6941560
H    0.8406202   5.0509015  -2.0667060
O    3.4346446   0.6316507   2.3936114
H    3.8349911   1.2398350   1.7725753
H    4.1672414   0.3060098   2.9162119
O   -1.2770132   4.0449017   0.0949536
H   -0.7579893   4.6455819  -0.4395076
H   -2.0318498   3.8286091  -0.4521208
O   -2.4910342   1.4283692   3.7639221
H   -1.9191114   0.6650007   3.6863074
H   -3.0452408   1.2366524   4.5201965
O   -3.1768833   1.4191662   0.8810679
H   -2.7568035   0.5890910   0.6566590
H   -3.1132560   1.4698325   1.8346065
O    0.9849781   4.6508897   3.5366008
H    1.1344022   5.2188425   4.2922153
H    0.0326581   4.6128128   3.4500681
O    4.2004021   2.5724489   0.3870925
H    3.6232478   3.2999440   0.6183824
H    5.0316336   2.9888537   0.1601289
O   -3.4931086   3.0021194  -1.4270355
H   -3.5852916   2.4138763  -0.6778201
H   -4.3887599   3.1410782  -1.7342009
O   -1.7718491   4.1402577   2.9853321
H   -2.0071469   3.2550789   3.2627210
H   -1.7567706   4.0957711   2.0294843
O    0.5742592  -0.9360179  -1.3028024
H    0.9879899  -0.0773612  -1.3887491
H    0.0528418  -1.0315906  -2.0995715
O   -1.9000540  -1.1560280   0.2997552
H   -1.6520281  -1.2838933   1.2151704
H   -1.0677872  -1.0603479  -0.1628769
O   -3.7208623  -1.0410737  -1.9461390
H   -4.4816267  -1.6175259  -1.8769166
H   -3.2590083  -1.1530529  -1.1154750
O   -1.1131728   1.8793585  -2.6539375
H   -1.9686838   2.1607252  -2.3302324
H   -1.2598391   0.9907676  -2.9775829
O    1.3503127  -1.1720626   1.5142521
H    2.1286362  -0.6384010   1.6732145
H    1.2486016  -1.1699666   0.5626735
O    2.0835678   4.3664728   0.8816170
H    1.6982091   4.6063554   1.7241170
H    1.6227562   4.9109696   0.2436301
O   -1.0050906  -1.0350266   3.1763404
H   -0.1440077  -0.9835759   2.7619247
H   -0.9634883  -1.8226600   3.7183313
O   -1.3233824  -0.9161897  -3.5190053
H   -1.3527916  -1.3693212  -4.3614174
H   -2.1726329  -1.1003217  -3.1181058
O    1.8746112   1.6335170  -1.1216709
H    2.6899547   1.9240721  -0.7134505
H    1.7334878   2.2497432  -1.8401420
O   -0.0272864   1.9011922   0.4943558
H    0.7022549   1.8128407  -0.1476327
H    0.3036264   1.8805112   1.4121001
H   -0.5529967   2.7056578   0.3250949
64
   Energy =    -1181.204552      kJ/mol
O   -0.8390597  -0.4817933  -2.6374896
H    0.0067338  -0.1625928  -2.9514890
H   -1.4653740  -0.1934790  -3.3011585
O   -4.2577055   1.7968864   1.9565990
H   -3.8314763   0.9748113   1.7149953
H   -4.7053457   2.0781790   1.1588873
O   -5.1675641   2.6417563  -0.7124613
H   -5.9658812   2.9752835  -1.1214853
H   -4.9871168   1.8221330  -1.1723608
O   -1.2929302  -3.1368579  -1.5663632
H   -1.1035760  -2.3331148  -2.0500918
H   -0.8923968  -3.8311801  -2.0891834
O   -2.2956799   2.9820459  -0.8554111
H   -3.2391149   3.0325373  -0.7029894
H   -1.9064724   3.4079933  -0.0919077
O    1.2877757   3.2385133  -4.0797629
H    1.3090831   3.4792407  -3.1537783
H    1.6965695   3.9780214  -4.5290588
O    1.0440099   3.3943659  -1.2556071
H    0.4966236   3.7821055  -0.5730549
H    1.2301403   2.5102630  -0.9400618
O   -2.9335574   0.3639186  -4.4559531
H   -3.2686186   0.3278591  -5.3516567
H   -2.5884278   1.2518525  -4.3647925
O   -4.0089642  -2.5147958  -0.7386029
H   -4.6258518  -3.2449444  -0.6918678
H   -3.1961522  -2.9077803  -1.0560160
O   -0.6343729   3.9310835   1.2790460
H    0.1154010   3.3989622   1.5446346
H   -1.2197058   3.9150760   2.0360007
O   -1.6354900   2.7422973  -3.6977223
H   -0.7216641   2.9776891  -3.8569843
H   -1.7688798   2.9162455  -2.7661643
O   -0.9814304  -1.6749317   3.0089700
H   -0.9297087  -2.2198064   3.7940100
H   -0.8068905  -0.7873666   3.3214044
O    1.7971117   0.6389209  -0.5030711
H    1.9589760   0.4980286  -1.4357021
H    1.3540267  -0.1584232  -0.2136417
O    1.6040469   2.1675470   1.9549920
H    2.4633789   2.4284768   2.2856206
H    1.7960176   1.6284244   1.1879553
O   -2.4387413   3.3655554   3.4996917
H   -3.1384283   2.8978302   3.0441453
H   -2.8787664   3.8064839   4.2261979
O    0.4067945  -1.6725889   0.4362014
H    0.0411620  -1.7441440   1.3177024
H   -0.1116452  -2.2823345  -0.0884716
O   -4.0455981   0.2180577  -1.7868996
H   -4.1549369  -0.7032803  -1.5523094
H   -3.8041926   0.2025404  -2.7128229
O    1.7647929   0.4472372  -3.4338303
H    1.7010259   1.3496482  -3.7459833
H    2.4403868   0.0507136  -3.9835512
O   -0.5612362   1.0529185   3.5862889
H   -1.1803281   1.7807078   3.6401328
H    0.1796063   1.4045331   3.0929626
O   -2.8474506  -0.6392519   1.0939339
H   -3.2730154  -1.3583556   0.6274195
H   -2.3114533  -1.0695562   1.7598140
O   -1.3795388   0.6843767  -0.4493144
H   -1.7805956   1.5621616  -0.5936502
H   -1.9392451   0.1290832   0.1256322
H   -1.1885776   0.2383117  -1.2959226
64
   Energy =    -1180.673894      kJ/mol
O   -1.8275263   1.3137855   0.9214366
H   -2.5939703   0.7936001   0.6809745
H   -2.0932674   1.7798140   1.7139329
O    2.9086044  -2.5735323  -0.4176060
H    2.1097463  -3.0937608  -0.5015060
H    3.5731224  -3.0774729  -0.8869788
O    0.2495391  -3.7382584  -0.5270478
H   -0.1385385  -4.5174104  -0.9247528
H   -0.2854036  -3.0130675  -0.8492057
O   -0.3530667   2.7984204  -1.0865438
H    0.1459573   3.4654117  -0.6154293
H   -0.8898034   2.3806672  -0.4133074
O   -0.4945476  -2.4703843   2.0070398
H    0.0831837  -2.7145773   2.7298452
H   -0.2359788  -3.0469629   1.2883254
O   -3.0658347   0.4526984   4.8732511
H   -2.1601789   0.1579576   4.9668815
H   -3.4662694   0.2702500   5.7230840
O   -0.3537277  -0.2984771   4.6458524
H    0.1243095   0.4411894   4.2713858
H    0.2669885  -1.0261459   4.6132834
O   -3.7909552  -0.5669740  -0.0550365
H   -3.7616455  -0.9811097   0.8072186
H   -4.7051724  -0.6445192  -0.3271482
O    0.0853905   0.6077314  -2.8020157
H    0.1085338   0.8192050  -3.7350722
H   -0.0913356   1.4437778  -2.3711495
O    1.2711370  -2.7140857   4.2718690
H    1.9784137  -2.3523370   3.7382505
H    1.7170792  -3.2340110   4.9401987
O   -3.2078084  -1.4806156   2.5625937
H   -3.1978942  -0.9080144   3.3293276
H   -2.3167002  -1.8255319   2.5095819
O    2.5774987   2.1685568   1.3108728
H    3.3072438   1.7870212   1.7984730
H    2.3779688   1.5224738   0.6336611
O    0.7178554   2.1999241   3.5925850
H   -0.1441005   2.5751218   3.4133923
H    1.1896765   2.2767290   2.7635270
O    4.5789967   0.7936953   2.9398037
H    5.5123783   0.9509924   3.0808985
H    4.1746191   0.9744581   3.7881284
O    2.8560174  -1.4750322   2.2955182
H    3.0551846  -1.8341093   1.4310835
H    3.5150512  -0.7942357   2.4298376
O    1.1672111   4.6002118   0.6611861
H    1.8058175   3.9206149   0.8760841
H    1.6963468   5.3742486   0.4695262
O   -1.1812688  -1.3482641  -1.0782695
H   -0.9192407  -0.6961955  -1.7278841
H   -2.0837115  -1.1180292  -0.8581782
O   -2.1821654   2.7650833   3.3403541
H   -2.6420780   3.5830657   3.5280676
H   -2.5611796   2.1318307   3.9496083
O    2.9353880   1.2513254   5.2329031
H    2.9825768   1.6506991   6.1013069
H    2.1690563   1.6542522   4.8251815
O    1.7861755   0.0610065  -0.5319382
H    1.3211659   0.2193837  -1.3532384
H    2.1969336  -0.7952024  -0.6504083
O    0.1582199  -0.1262990   1.3704434
H    0.7628707  -0.0995049   0.6050251
H   -0.6448964   0.4031489   1.2065078
H   -0.0658821  -1.0444589   1.6132321
64
   Energy =    -1180.107607      kJ/mol
O    1.0730689   3.4405412  -0.5395603
H    2.0202380   3.5334303  -0.6400266
H    0.7048022   3.9363837  -1.2705672
O    0.7756974  -2.2313457  -2.9619070
H    0.1742120  -1.7425697  -3.5233022
H    0.2056593  -2.7326175  -2.3791254
O   -0.7865716  -0.2963057  -4.5363800
H   -1.0778801  -0.2542711  -5.4469972
H   -0.2092515   0.4600929  -4.4343310
O    3.9743451   3.1954194  -0.5306446
H    4.6599218   3.7783533  -0.2050313
H    3.7496213   2.6467372   0.2205533
O   -1.7140353   0.4417185  -1.8927376
H   -1.5020639   0.2071773  -2.7960148
H   -2.1600570  -0.3295134  -1.5432848
O   -2.8213916   2.9406695   1.8514540
H   -2.9386152   1.9941522   1.7726200
H   -3.5581582   3.2293560   2.3896792
O   -2.7183865   0.1170181   1.3734461
H   -1.8421976  -0.0214707   1.7325631
H   -2.8509017  -0.6178075   0.7748458
O   -0.3815728   4.4666118  -2.8113742
H   -0.7009969   5.2801541  -3.2012055
H   -1.1205824   4.1404932  -2.2981854
O    3.5938317   1.7283173  -2.9672249
H    4.3562536   1.7298267  -3.5456382
H    3.8686092   2.2409412  -2.2072477
O   -2.9255166  -1.8953292  -0.7496765
H   -3.7690225  -2.3327975  -0.8635642
H   -2.2834100  -2.6047314  -0.7669641
O   -2.1523391   3.1500253  -1.0304593
H   -2.4420282   3.1534299  -0.1183629
H   -2.2155125   2.2335061  -1.2985133
O    2.1371290  -1.2201821   1.2375974
H    1.8335225  -2.1260222   1.2935268
H    2.2337334  -1.0573336   0.2995146
O   -0.0999841  -0.0172684   2.6438595
H    0.6329065  -0.3877148   2.1524411
H   -0.0172512   0.9282188   2.5211385
O   -1.1598821  -2.6916963   3.1847069
H   -0.9191153  -1.7654787   3.1866071
H   -1.5885111  -2.8295860   4.0291681
O   -0.7521595  -3.8090169  -0.9721245
H   -0.8468447  -4.7165383  -1.2607259
H   -0.2270245  -3.8649312  -0.1740279
O    2.9038909   1.6444834   1.6125336
H    2.1019045   2.0112346   1.9842359
H    2.7596838   0.6984250   1.6179277
O    0.7619566   1.8909222  -3.5879544
H    0.4232326   2.7768508  -3.4604874
H    1.7086995   1.9783785  -3.4789559
O    0.1145987   2.8562766   2.1086968
H   -0.8292712   3.0066844   2.1570526
H    0.3668616   3.1912929   1.2484766
O    0.8293329  -3.8466208   1.4970908
H    0.1916596  -3.5670239   2.1536345
H    1.2951553  -4.5735966   1.9098461
O    2.2579017  -0.3455503  -1.4794929
H    2.7819379   0.2135540  -2.0527640
H    1.8382744  -0.9694383  -2.0715469
O    0.3597996   1.0367957  -0.6248522
H   -0.4625236   0.8530855  -1.1170116
H    1.1030506   0.5037059  -0.9648211
H    0.5731592   1.9889419  -0.6338532
64
   Energy =    -1179.717605      kJ/mol
O    0.9410438  -2.6396419  -1.1959167
H    0.6157138  -2.8499162  -2.0710146
H    0.5884023  -3.3314499  -0.6365448
O   -3.2418080   1.6972818   0.2597332
H   -4.0677679   2.1064866   0.5170129
H   -3.3132703   1.5887831  -0.6884084
O   -3.0781478   1.0918364  -2.5675470
H   -2.9195189   0.1487958  -2.5306320
H   -3.6182901   1.2135854  -3.3481075
O   -0.2585064  -4.5320373   0.7219545
H   -0.0449454  -5.4428771   0.9234836
H    0.2621992  -4.0211381   1.3413889
O   -0.1546038   1.1601866  -2.4145689
H   -1.0981793   1.2659439  -2.5342853
H    0.1567576   2.0344285  -2.1808888
O    3.9252249  -0.9822751  -2.1813257
H    3.6890132  -0.1207494  -1.8380637
H    4.7461532  -0.8362264  -2.6510039
O    2.9311481   1.4057893  -1.0194551
H    2.3998153   2.1941108  -1.1293908
H    2.8688368   1.2030462  -0.0862542
O   -0.2715771  -2.9371277  -3.8420274
H   -0.2685989  -3.4852743  -4.6264875
H    0.3158052  -2.2119890  -4.0541759
O   -2.7052611  -3.1155600   0.2397861
H   -3.4774995  -3.6322075   0.4690771
H   -1.9652357  -3.6859482   0.4468393
O    1.0157744   3.5998897  -1.4350519
H    0.5502705   3.4758126  -0.6081527
H    1.2237148   4.5338101  -1.4551699
O    1.4934961  -0.7097420  -3.9432828
H    1.0206749  -0.0015439  -3.5065370
H    2.2833733  -0.8309117  -3.4167250
O    0.3942277  -0.0806382   3.0012043
H   -0.3559002  -0.1731496   2.4141770
H    0.3343264   0.8172479   3.3268786
O    2.9866030   0.4927979   1.7503463
H    2.1301472   0.2787929   2.1198549
H    3.3381123  -0.3478105   1.4576518
O    2.8789165   3.3491155   2.2688606
H    3.7121686   3.7466294   2.5209018
H    3.0945279   2.4341838   2.0892414
O   -0.4961468   2.5833476   0.7353008
H   -0.3254774   2.7090117   1.6685381
H   -1.4371136   2.4165734   0.6841251
O    1.3733946  -2.7571657   2.2088403
H    2.1418494  -2.5415608   1.6807845
H    1.0928267  -1.9194784   2.5768252
O   -2.2267774  -1.5682327  -2.1771387
H   -2.4123198  -2.1839471  -1.4683926
H   -1.6524410  -2.0518839  -2.7704938
O    3.7391943  -2.0988153   0.6081431
H    3.7379610  -1.9066359  -0.3293626
H    4.5612714  -2.5659425   0.7559019
O    0.3578503   2.7953900   3.5336268
H    0.1673483   3.3108150   4.3171428
H    1.2307635   3.0813323   3.2650925
O   -1.6812421  -0.5664944   1.0570752
H   -2.1222250  -1.3912779   0.8543007
H   -2.3153038   0.1092996   0.8180785
O    0.3051813  -0.3618231  -0.4669264
H    0.1569942   0.2528357  -1.2101765
H   -0.4753102  -0.4066800   0.1170312
H    0.5610963  -1.2479913  -0.7853585
64
   Energy =    -1179.507748      kJ/mol
O    0.4008370  -2.5059076  -2.5734151
H   -0.4924392  -2.6028072  -2.9028378
H    0.7889889  -3.3748271  -2.6742526
O   -0.6954321  -2.9529456   3.4745550
H   -0.3997687  -2.1092301   3.8159911
H   -1.5749768  -2.7807238   3.1390078
O   -3.2018784  -2.6934703   1.9504879
H   -2.9725496  -3.2020977   1.1729548
H   -4.1237262  -2.8973845   2.1069069
O    1.9672243  -4.9527958  -2.3626182
H    2.5185732  -5.4154955  -2.9933118
H    2.5536669  -4.3173611  -1.9525460
O   -1.6612835  -0.6304939   0.6261453
H   -2.2574923  -1.2284470   1.0765212
H   -1.3990549  -0.0020219   1.2985369
O    0.4894504   2.2339533  -2.1254216
H    0.4501816   3.0417022  -2.6371354
H    0.6511736   2.5260910  -1.2285647
O    1.1789299   2.6972044   0.7259544
H    1.6560300   3.3984418   1.1692295
H    1.8007795   1.9707354   0.6885777
O   -2.4327879  -2.4425652  -3.0702938
H   -3.0898272  -2.4346079  -3.7660577
H   -2.3058874  -1.5199508  -2.8499983
O   -0.0479999  -5.8141955  -0.5024318
H   -0.1411842  -6.7646653  -0.4409904
H    0.6532338  -5.6829186  -1.1403103
O   -0.7368400   1.2541621   2.5115857
H   -0.2244053   0.7841805   3.1691413
H   -0.0905865   1.7645284   2.0240061
O   -1.5552872   0.1056319  -2.1257614
H   -1.6931140  -0.0118595  -1.1860535
H   -0.9721830   0.8617734  -2.1897210
O    3.1859339  -2.0938197   1.6802824
H    3.2769465  -1.7467096   2.5674591
H    2.4491413  -2.7020576   1.7353696
O    2.9565777   0.4460152   0.3228682
H    2.7009508   0.2414702  -0.5763912
H    2.9468800  -0.3985988   0.7727399
O    4.1594272   1.7942139   2.6044677
H    5.0240128   2.1894575   2.4943521
H    3.9608560   1.4105026   1.7505436
O    0.5355200  -0.4731738   4.5002488
H    1.4917291  -0.4946250   4.4677649
H    0.3315815  -0.2484823   5.4078688
O    3.4125396  -2.7652673  -1.2177266
H    3.2279365  -1.9201353  -1.6270246
H    3.4946699  -2.5669876  -0.2851007
O   -2.0407747  -3.7072270  -0.4552704
H   -2.2655134  -3.3965348  -1.3320909
H   -1.4897453  -4.4748240  -0.6069699
O    2.1184296  -0.1985756  -2.3932033
H    1.6324473   0.6222298  -2.4703473
H    1.4751898  -0.8777771  -2.5951416
O    3.4322185  -0.5575190   4.1639984
H    3.7518640   0.2476832   3.7573937
H    4.0788210  -0.7573067   4.8406381
O    0.9028498  -3.7836505   1.3162085
H    0.3064118  -3.6436094   2.0513966
H    0.5634545  -4.5635271   0.8775121
O    0.3715553  -1.8341039  -0.1588040
H   -0.4405934  -1.3749728   0.1272009
H    0.5618557  -2.6045996   0.4089175
H    0.3215793  -2.0902648  -1.0990538
64
   Energy =    -1179.134850      kJ/mol
O   -1.1090719   3.7381896   1.7210716
H   -1.2536510   4.4027585   1.0477987
H   -0.6428622   4.2001625   2.4175491
O    4.0111652   1.1872908  -0.7940727
H    3.5607970   1.5767472  -1.5433012
H    3.8619832   0.2465988  -0.8873163
O    2.3790382   2.7172525  -2.6977952
H    2.1286249   3.4326161  -2.1135013
H    2.6271799   3.1504400  -3.5142667
O    0.6606375   4.6894493   3.8622247
H    0.4593249   5.1228749   4.6913608
H    0.6670702   3.7564144   4.0749585
O    0.1252691   1.3612970  -1.5047209
H    0.8839078   1.7141942  -1.9692444
H    0.3278635   0.4336922  -1.3849040
O   -2.5921742   0.9987010   0.5667864
H   -2.7056295   1.7588741  -0.0034030
H   -2.5107966   0.2584023  -0.0342017
O   -2.1843252  -1.1509750  -1.3479156
H   -1.2811813  -1.4093270  -1.1650585
H   -2.6515687  -1.9781983  -1.4629646
O   -1.4217473   5.3898210  -0.6257307
H   -1.8988668   6.1745522  -0.8948128
H   -1.8196492   4.6820076  -1.1322141
O    2.6638593   5.0851113   1.8281545
H    2.0672189   5.0676466   2.5761963
H    3.3125259   5.7513193   2.0545390
O    0.6319079  -1.3262768  -0.6313319
H    1.5568742  -1.5629606  -0.6966728
H    0.4517019  -1.3211450   0.3085355
O   -2.2944183   2.9484786  -1.8398963
H   -2.8179233   2.6618918  -2.5880018
H   -1.5274580   2.3761995  -1.8508426
O    2.4913674  -0.1064590   3.1400022
H    2.7227748   0.6299651   2.5743332
H    3.0792298  -0.8111229   2.8684920
O    0.0260319  -1.3237568   2.2176469
H   -0.7076330  -0.8093290   2.5537292
H    0.8039257  -0.8833730   2.5593990
O    1.4518148  -3.8763845   2.0016819
H    0.8120348  -3.1797338   2.1473205
H    1.0437766  -4.6580396   2.3736652
O    3.5346424  -1.7156888  -0.7342713
H    3.9701697  -2.3362699  -1.3182630
H    3.7727758  -2.0070819   0.1456342
O    0.4987839   1.8722412   4.1670422
H    1.1575149   1.1968914   4.0063332
H   -0.3317736   1.4565780   3.9362833
O    1.3405297   4.4334561  -0.6766727
H    1.7506715   4.7802652   0.1153869
H    0.4767738   4.8448872  -0.6990655
O   -1.9636219   0.5751969   3.2916489
H   -2.7628581   0.4545638   3.8040163
H   -2.2724757   0.8278334   2.4218010
O    3.9275604  -2.4536290   2.0776525
H    3.1853996  -3.0525906   2.1569845
H    4.6426919  -2.8964266   2.5341264
O    2.7549584   2.2295831   1.5013733
H    3.2372034   1.9842552   0.7120032
H    2.9035951   3.1707927   1.5901595
O    0.3348116   1.8587120   0.9786506
H    1.2704655   2.0281883   1.1977743
H   -0.2361740   2.5950043   1.2685381
H    0.2211559   1.6754168   0.0269832
64
   Energy =    -1178.835972      kJ/mol
O   -0.6887624  -0.5139316  -1.4834686
H   -1.4086769  -0.9667855  -1.0447228
H   -0.7982060  -0.7304718  -2.4092027
O    5.2504286  -2.2368463  -1.4020718
H    5.5333845  -2.6610336  -0.5922246
H    4.7350208  -1.4847752  -1.1112196
O    3.9307842  -2.7715758  -3.8555614
H    4.5622381  -2.5981630  -3.1576751
H    4.4552973  -3.1363178  -4.5680925
O    0.6168084   1.9054453  -0.5956478
H    0.0670079   1.2243418  -0.9825181
H    1.2746425   2.0914941  -1.2653428
O    2.0495124  -3.6218959  -1.8197997
H    2.5207124  -3.9847145  -1.0700101
H    2.7269616  -3.4723366  -2.4790006
O   -2.5326501  -4.6425441  -0.8324150
H   -1.7757980  -4.8432484  -0.2821932
H   -3.0474460  -5.4492832  -0.8353275
O   -0.1069426  -4.6833523   0.6962484
H    0.8146599  -4.8759165   0.5247286
H   -0.1050038  -3.7908271   1.0415690
O   -0.6497622  -1.2412856  -4.2893362
H   -0.7217274  -2.1548935  -4.0136682
H   -1.1642278  -1.1928136  -5.0948341
O    2.8528437   1.9942323  -2.5299069
H    2.5948821   1.2259515  -3.0388780
H    3.1981174   2.6068152  -3.1790445
O    3.0214500  -4.4682906   0.7229217
H    2.6750871  -4.0778588   1.5250732
H    3.9683185  -4.3443264   0.7855653
O   -0.6425518  -3.7357089  -2.9574750
H   -1.2683543  -4.0853517  -2.3234621
H    0.2055457  -3.8032114  -2.5192679
O    4.0135091   0.5773803   2.1721658
H    4.4692491   1.2750246   2.6427451
H    4.2812984  -0.2264231   2.6171828
O   -0.3488683  -2.0094274   1.8679104
H    0.0638589  -1.1466876   1.8334507
H   -1.1842731  -1.8936352   1.4156469
O    4.5793189  -2.0574546   3.3623727
H    4.8791782  -2.1143961   4.2693972
H    3.6916413  -2.4145925   3.3805989
O    5.8320264  -3.5759168   1.1411481
H    6.6615567  -3.9960581   1.3674488
H    5.6020415  -3.0659729   1.9176245
O    1.0826481   0.4300945   1.8565429
H    2.0085946   0.5294443   2.0770058
H    0.9540875   1.0008126   1.0991762
O    2.0388237  -0.5997454  -3.4286091
H    2.6488441  -1.2839199  -3.7036212
H    1.2131706  -0.8295822  -3.8544299
O   -2.6709383  -1.8901986   0.0759692
H   -3.5564633  -1.5996535   0.2934092
H   -2.7806593  -2.7946415  -0.2169395
O    1.9384847  -3.2465699   3.1832601
H    1.5809569  -3.8791215   3.8060791
H    1.1712271  -2.7912325   2.8370884
O    3.5422209  -0.0221978  -0.5846010
H    3.7117504   0.3236370   0.2914750
H    3.4182079   0.7549489  -1.1291329
O    1.4830872  -1.4611469  -0.6473123
H    1.7248385  -2.2714131  -1.1343549
H    2.2155623  -0.8164266  -0.6460364
H    0.6637783  -1.0661930  -1.0007665
64
   Energy =    -1178.562113      kJ/mol
O   -2.0899081   3.2327596   1.0221910
H   -2.0336962   3.8667492   1.7368578
H   -2.9797705   2.8853283   1.0795295
O    2.1525951  -1.6526006  -0.1946485
H    1.6165605  -2.3186435   0.2353572
H    2.8026091  -2.1509780  -0.6895759
O    0.4625342  -3.4020876   1.2996415
H   -0.4556406  -3.2006237   1.1201464
H    0.6013212  -3.1063574   2.1991597
O   -1.4599768   1.2132775  -2.5899886
H   -1.6542260   1.2407147  -3.5266666
H   -1.2365174   2.1162325  -2.3650675
O   -1.3610469  -0.5748281   2.7862687
H   -1.7192686  -1.2447153   2.2042210
H   -0.6294171  -1.0065965   3.2268877
O   -1.3345586   3.0593582   5.2016159
H   -1.2960065   3.0530385   6.1578194
H   -0.5326776   2.6153201   4.9265372
O    1.0756799   1.8350642   4.1950922
H    1.3948430   1.2267755   3.5287807
H    1.7102925   2.5513634   4.1892979
O   -4.6017980   1.8059953   1.1971147
H   -4.3532831   1.6223590   2.1028571
H   -5.5463005   1.9558122   1.2334650
O   -2.6718845   0.1443119  -0.1937570
H   -3.4033445   0.6711628   0.1275618
H   -2.4462989   0.5365574  -1.0370279
O    0.9790354  -1.8944722   3.8489334
H    1.3151465  -2.0452080   4.7321996
H    1.6024438  -1.2836752   3.4563265
O   -3.2851572   1.3883558   3.6952521
H   -2.7030676   0.6563773   3.4921993
H   -2.7613400   1.9635918   4.2525405
O    1.9405672   3.0987862   0.0436292
H    2.7214832   2.8967121   0.5585929
H    1.6024531   2.2444923  -0.2241620
O    1.1351671   5.1114676   2.0392746
H    0.2212504   5.0651491   2.3193852
H    1.2117552   4.4419164   1.3597992
O    4.1036727   2.3320515   1.9162869
H    5.0454626   2.4324111   1.7791338
H    3.8980724   2.9430914   2.6235422
O    2.3665554   0.0290084   2.2044595
H    2.3848706  -0.4829109   1.3960942
H    3.0400968   0.6973895   2.0801218
O   -0.6594704   3.7458455  -1.4723700
H    0.2534680   3.7969344  -1.1899082
H   -1.1598910   3.6975308  -0.6580629
O   -2.3031162  -2.5010168   0.8268186
H   -3.0625908  -3.0738442   0.7223277
H   -2.5201800  -1.7200967   0.3179981
O   -1.6108074   5.0568744   3.1390401
H   -1.9716643   5.8880907   3.4467951
H   -1.5452803   4.5177128   3.9269882
O    2.9930312   4.0656931   3.9618440
H    2.3928703   4.5404971   3.3871968
H    3.3476720   4.7366336   4.5448706
O    0.6053744   0.6497942  -0.6614933
H    0.0032956   0.6332533  -1.4051860
H    1.0321410  -0.2065898  -0.6796068
O   -0.4797041   1.3564724   1.4529938
H   -0.0884122   1.0611239   0.6092844
H   -1.1504314   2.0504339   1.3090212
H   -0.8487812   0.6053560   1.9547824
64
   Energy =    -1178.403006      kJ/mol
O    3.2601089   2.2945294   0.7067828
H    4.0435888   1.7595081   0.5812331
H    3.4191393   3.0790805   0.1823400
O   -0.2568654  -0.7737000  -3.4184229
H   -0.3748244   0.1460464  -3.6550736
H   -1.0121801  -0.9781270  -2.8674595
O   -0.1579715   2.1274951  -3.9037380
H    0.7616833   2.2444578  -3.6662387
H   -0.2645114   2.6362603  -4.7072667
O    5.1460901   0.0957768   0.4262430
H    4.4642500  -0.3051725   0.9649313
H    5.9609515  -0.0936597   0.8909643
O   -0.5720007   2.3917370  -1.0637178
H   -0.6026690   2.3337747  -2.0184696
H   -1.3509394   1.9197661  -0.7698654
O   -0.4325822   3.9620500   3.1639567
H   -1.2953058   3.7943004   2.7852493
H   -0.6051030   4.5414520   3.9058335
O   -2.7962224   3.4639285   1.6289451
H   -3.6683613   3.8579010   1.6256883
H   -2.9082854   2.6300368   1.1729650
O    3.1632489   4.6117474  -1.0051627
H    2.3378135   4.7502252  -0.5411245
H    3.5156443   5.4919583  -1.1351539
O    4.4513909   0.2358597  -2.3651107
H    4.8220245   0.1351655  -1.4885592
H    5.1529014  -0.0394682  -2.9549656
O   -2.6727787   0.8839945   0.2336967
H   -2.0999683   0.5712730   0.9336573
H   -2.8058201   0.1196081  -0.3265396
O    0.7454472   4.4592075   0.4611801
H    0.3805493   4.4497195   1.3458330
H    0.1810158   3.8685244  -0.0371792
O    0.1219234  -2.1534655   0.2895860
H    0.8270416  -1.8501835  -0.2819730
H    0.5641638  -2.6729216   0.9607343
O   -0.7186076  -0.0879887   2.2165950
H   -0.0087099   0.5294411   2.3917436
H   -0.3446520  -0.7133434   1.5961597
O   -0.6757927  -2.3344744   4.2527876
H   -1.0808355  -2.2400767   5.1146929
H   -0.8846944  -1.5181223   3.7991569
O   -2.2367598  -1.6245869  -1.3564536
H   -2.7769019  -2.3982013  -1.5165119
H   -1.5295135  -1.9384863  -0.7933186
O    2.8906231  -0.7167066   1.9768027
H    2.4342000  -0.0259322   2.4567610
H    2.4854248  -1.5282888   2.2817614
O    2.4073734   2.3020238  -2.6270831
H    2.7046695   3.1108302  -2.2107917
H    3.1767638   1.7329361  -2.6217162
O    1.4462690   1.7677403   2.8807479
H    2.0640779   2.1310251   2.2465652
H    0.8634769   2.4967738   3.0922067
O    1.5040100  -3.2127080   2.6302980
H    0.8239967  -3.0508989   3.2839424
H    1.8659576  -4.0663218   2.8673395
O    1.9161373  -0.9115359  -1.6144077
H    2.7499292  -0.6693205  -2.0168679
H    1.2835472  -0.8720481  -2.3314305
O    1.2905236   1.0021133  -0.1386489
H    2.0603084   1.5355315   0.1353620
H    0.5936154   1.5609908  -0.5312818
H    1.5540737   0.2851686  -0.7458698
64
   Energy =    -1178.293106      kJ/mol
O    1.3301977  -0.8196099   3.4244786
H    1.8989196  -1.5245651   3.1155371
H    1.8822063  -0.3080585   4.0156240
O    1.9440897   2.6619458  -1.7285878
H    1.0769214   2.9124132  -2.0466075
H    2.1337329   3.2888988  -1.0308653
O    2.7347404   4.0928103   0.7335874
H    3.1398533   3.3510284   1.1824688
H    3.3308554   4.8242172   0.8934063
O    2.6223030  -2.9249056   1.8892920
H    2.7924908  -3.8469609   2.0808681
H    1.7479073  -2.9184028   1.5003946
O    0.2932524   3.0396666   1.8804064
H   -0.3863836   3.1559184   1.2167562
H    1.0512080   3.5085702   1.5318610
O   -2.7794285   1.0315471   4.8158534
H   -3.2678564   1.4662824   4.1170726
H   -3.3808759   1.0248020   5.5602100
O   -3.9502860   2.1360071   2.4246008
H   -3.8577183   3.0274668   2.0890685
H   -3.5006589   1.5895862   1.7803097
O    2.7011743   1.2263868   4.9204919
H    3.0718052   1.4349259   5.7778107
H    1.8187624   1.5960080   4.9445877
O    4.2645329  -0.8066671   0.8470475
H    5.1389778  -1.0881476   0.5787823
H    3.8418276  -1.6053851   1.1620414
O   -1.7989530   2.9590316  -0.0428828
H   -1.5407402   3.0192551  -0.9624210
H   -2.0063025   2.0339312   0.0876804
O   -0.0084146   1.9885456   4.5305987
H   -0.0259512   2.4595969   3.6977395
H   -0.9206913   1.7459596   4.6879345
O   -0.6920697  -0.8235277  -1.2998724
H    0.2019764  -0.4883409  -1.2351998
H   -1.0321049  -0.4443504  -2.1100896
O   -2.5103495   0.1619301   0.7034683
H   -1.9061812  -0.1845427   0.0471235
H   -2.2192120  -0.2288342   1.5271147
O   -4.2493599   0.7146758  -1.6610461
H   -5.2035057   0.6522143  -1.6216026
H   -3.9555139   0.4469171  -0.7905226
O   -0.7660665   3.0794680  -2.7818848
H   -0.9746023   3.7804602  -3.3991157
H   -1.1704712   2.2989520  -3.1601742
O   -0.0832981  -2.6155919   0.9875446
H   -0.3424062  -2.1669053   0.1829362
H   -0.6920357  -2.2898207   1.6502382
O    3.3410025   1.6490558   2.1005149
H    3.7776013   0.8485465   1.8099676
H    3.2657322   1.5500582   3.0494012
O   -1.5352093  -1.0472738   3.1774912
H   -2.0073754  -0.4987206   3.8035901
H   -0.6156834  -0.9593917   3.4276913
O   -2.0564197   0.5601691  -3.4911569
H   -2.2760743   0.1582314  -4.3314243
H   -2.8841115   0.5795419  -3.0111545
O    1.9304585   0.0987216  -0.5823981
H    2.0618065   0.9567770  -0.9853123
H    2.8018217  -0.1622329  -0.2849420
O    0.6039007   0.5718009   1.4779637
H    0.5341915   1.5271861   1.6638818
H    1.1572365   0.4030009   0.6921446
H    0.9333416   0.0824786   2.2552783
64
   Energy =    -1178.117070      kJ/mol
O    0.8413551  -1.5137909  -3.0681240
H    1.2892031  -2.2480120  -3.4878892
H    0.0439938  -1.3932304  -3.5834213
O   -1.6128813  -4.8022982   1.5874477
H   -2.3865241  -4.3985275   1.1946406
H   -1.4264090  -4.2645014   2.3567681
O   -3.6611225  -3.5489486  -0.1026878
H   -4.5924529  -3.6999505  -0.2629168
H   -3.2536452  -3.6286057  -0.9649339
O    2.3329221  -3.8914797  -3.8585206
H    3.0043062  -4.0030977  -4.5313030
H    2.8227924  -3.6815509  -3.0636570
O   -1.8623867  -1.2961972   0.1782316
H   -2.5213315  -1.9865326   0.1069570
H   -1.8428778  -1.0788498   1.1100207
O    0.4072732   2.4279692  -0.6214779
H    0.4912224   1.9000524   0.1723153
H    0.4906578   3.3317714  -0.3180973
O    0.6195224   0.5135256   1.4888162
H    1.3739894  -0.0689433   1.5746113
H   -0.0344847   0.1477640   2.0840845
O   -1.7876112  -1.0818489  -4.1777825
H   -1.8214340  -0.3894014  -3.5180676
H   -2.2156215  -0.7027609  -4.9452138
O    0.0144107  -5.3832471  -3.0227173
H   -0.0691735  -6.2392289  -3.4424316
H    0.8173100  -5.0137923  -3.3897418
O   -1.5903627  -0.6986537   2.9673788
H   -2.1182174  -0.2011793   3.5916703
H   -1.3689615  -1.5061879   3.4307591
O   -1.5289953   0.6350181  -1.9411228
H   -1.7353414   0.0849746  -1.1856596
H   -0.9601828   1.3201142  -1.5904849
O    2.7839708  -4.1090022   1.2910950
H    2.5982884  -4.1460645   2.2291779
H    1.9593835  -4.3572458   0.8736237
O    4.4737909  -0.3622996  -0.6625255
H    3.8216175   0.1228132  -1.1676855
H    5.2986764   0.0893471  -0.8398116
O    2.9557446  -1.2132244   1.6941486
H    3.5234881  -0.8157178   1.0342190
H    2.8824147  -2.1291954   1.4268076
O   -0.7491455  -3.2705788   3.9850400
H    0.2009118  -3.1801415   4.0561983
H   -1.0050516  -3.7416041   4.7778189
O    3.4425761  -3.0286822  -1.4067512
H    3.8560097  -2.1868425  -1.2164101
H    3.3816222  -3.4634119  -0.5563714
O   -2.0029234  -3.3924827  -2.4022081
H   -1.4010751  -4.0437219  -2.7620934
H   -2.0196111  -2.6942441  -3.0564524
O    2.3501716   0.8261885  -2.1496147
H    1.8084575   0.1149076  -2.4909012
H    1.7340302   1.3988670  -1.6932590
O    2.1257738  -2.8558374   4.0510236
H    2.7030452  -2.8365034   4.8140670
H    2.4317138  -2.1350816   3.5007845
O    0.4560270  -4.5258885  -0.3108697
H    0.2554229  -4.9581351  -1.1407927
H   -0.2998217  -4.7128849   0.2455261
O    0.3751326  -2.0461256  -0.6721412
H    0.5321545  -1.8063699  -1.6049042
H   -0.4795600  -1.6976088  -0.3555624
H    0.4357817  -3.0109008  -0.5390394
64
   Energy =    -1178.016519      kJ/mol
O    3.8809137  -1.4128287   1.1518801
H    3.9755666  -2.3471732   0.9677810
H    4.3091328  -0.9786967   0.4143104
O   -2.4355837  -1.7532616  -0.1268836
H   -2.5566074  -0.8788771  -0.4965541
H   -2.8676001  -1.7146532   0.7261830
O    0.0003678   0.7932424  -2.6354370
H    0.6808286   0.1267748  -2.5424571
H    0.2571824   1.2912867  -3.4112265
O    3.5476170  -4.3001992   0.9218382
H    4.1344389  -5.0115504   1.1777106
H    3.0434438  -4.1093325   1.7125534
O    0.7431516   1.2913066   0.1627857
H    0.5422288   1.2154437  -0.7698054
H   -0.0863268   1.5456236   0.5666912
O    3.3953966   2.4215191   3.8364857
H    2.4591510   2.6167492   3.8021228
H    3.7587853   3.0914850   4.4152305
O    0.5455808   2.5071525   3.4080613
H   -0.1280541   2.7649713   2.7790966
H    0.4032004   1.5701960   3.5410708
O    4.6751039   0.2468822  -1.0746109
H    4.3698843   0.9313487  -0.4794656
H    5.4635408   0.6121279  -1.4756271
O    2.1235676  -3.8365194  -1.5468429
H    2.6301508  -4.1291629  -0.7894893
H    2.1956424  -4.5546302  -2.1753119
O   -1.7771073   2.0508985   1.3386356
H   -2.1329682   1.5483958   2.0712373
H   -2.2676065   1.7435337   0.5765407
O    3.4608007   1.8546239   0.9190818
H    3.5192631   2.1198887   1.8367245
H    2.5224252   1.8463159   0.7313755
O   -0.7475339  -2.8652715   3.0272357
H   -1.6861579  -2.6794097   3.0101563
H   -0.5013589  -2.9405301   2.1055062
O    0.2462281  -0.3386901   4.0851387
H   -0.0603153  -1.1705326   3.7246938
H    1.2006644  -0.4004471   4.0521429
O   -2.5019006   0.6538209   3.8502946
H   -2.7920871   1.1923636   4.5862394
H   -1.6085561   0.3975033   4.0785232
O   -2.5742564   0.9528666  -1.2823575
H   -1.8096672   0.8976376  -1.8552488
H   -3.2913739   1.2055354  -1.8635221
O    2.1936337  -3.3495720   3.2651657
H    1.2444236  -3.3065729   3.3791945
H    2.5177134  -2.5326108   3.6438450
O    2.1179619  -0.9533962  -1.8010153
H    2.2498651  -1.9008933  -1.8275118
H    2.9970051  -0.5921485  -1.6886118
O    3.1686591  -0.5083891   3.8034683
H    3.5540850  -0.7034597   2.9495094
H    3.3598615   0.4183286   3.9466015
O   -3.4778620  -1.7962184   2.6284627
H   -3.3195483  -0.9779885   3.0988750
H   -4.3308808  -2.0932266   2.9446846
O    0.1365156  -2.8030190   0.2658827
H    0.5726210  -3.2009133  -0.4873393
H   -0.7043514  -2.5003317  -0.0764246
O    1.4305082  -0.8906101   1.1596089
H    1.1907772  -0.0426306   0.7405081
H    0.9225723  -1.6310093   0.7775150
H    2.3909662  -1.0540617   1.1049311
64
   Energy =    -1177.665757      kJ/mol
O    3.6249599  -3.0365328   1.4455713
H    3.5594535  -3.9807457   1.3040714
H    4.1362193  -2.7177189   0.7020508
O   -2.1075588  -2.2074275  -0.1965105
H   -2.8344119  -1.6421511   0.0642546
H   -1.6511379  -1.7124687  -0.8766185
O   -0.3190756  -0.9355483  -2.1099586
H   -0.3747185  -0.5987387  -3.0040024
H    0.4800801  -1.4619801  -2.1015291
O    2.6830026  -5.7882722   1.4214754
H    2.0562361  -5.4340480   2.0519833
H    3.0416312  -6.5648699   1.8505822
O    0.6054355   0.0318000   0.4610238
H    0.2970735  -0.1209190  -0.4319717
H   -0.1682684   0.3403734   0.9322096
O    3.7919429   0.7730019   3.9588759
H    2.9829103   1.2841112   3.9496619
H    4.4189068   1.3251816   4.4256362
O    1.1507393   1.8514640   3.4983135
H    0.6394617   2.3143792   2.8348710
H    0.7667329   0.9754092   3.5286185
O    4.7105045  -1.5265320  -0.7826265
H    4.3984306  -0.8116347  -0.2282052
H    5.5130310  -1.1888933  -1.1798702
O    1.9510459  -5.2903324  -1.3213640
H    2.2542309  -5.6176457  -0.4747259
H    2.0421717  -6.0366916  -1.9133904
O   -1.6783042   1.0672230   1.8348463
H   -2.4808711   0.6766318   1.4896273
H   -1.7808773   1.0249415   2.7853947
O    3.4222142   0.1906468   1.0596124
H    2.4895607   0.3507105   0.9168244
H    3.5698226   0.4333413   1.9734845
O   -1.5043684  -2.6946039   2.7496937
H   -2.3232024  -2.3822781   3.1341607
H   -1.6328759  -2.6037133   1.8057255
O    0.2567084  -0.8479688   4.1080574
H   -0.2864846  -1.4459902   3.5950633
H    1.1222364  -1.2562225   4.1145030
O   -2.0629209   0.7331291   4.7881367
H   -1.2231653   0.2762573   4.8320674
H   -1.9864553   1.4374557   5.4315093
O   -4.0999408  -0.5040120   1.0296421
H   -4.9701022  -0.2370155   0.7340353
H   -4.2308810  -0.7883453   1.9339985
O    1.0169253  -4.4627117   3.4152634
H    0.1638211  -4.0758659   3.2192667
H    1.4906474  -3.7744081   3.8818217
O    2.0466900  -2.4108278  -1.5725261
H    2.1206958  -3.3648356  -1.5881289
H    2.9453857  -2.1026268  -1.4575933
O    2.9140499  -2.0326429   4.0583048
H    3.2722389  -2.3576860   3.2325331
H    3.3218315  -1.1747976   4.1752100
O   -3.8865578  -1.3083183   3.8217027
H   -3.3999462  -0.6271227   4.2854192
H   -4.4854195  -1.6639333   4.4780211
O   -0.1094436  -4.1210085   0.3479925
H    0.3668291  -4.5352029  -0.3713534
H   -0.8391914  -3.6699460  -0.0761089
O    1.2286981  -2.2484660   1.3149065
H    2.1827994  -2.4491611   1.2749343
H    1.0336937  -1.3745557   0.9270410
H    0.7006292  -2.9506161   0.8902723
64
   Energy =    -1177.463567      kJ/mol
O    1.7210243   1.9247141  -2.4084891
H    2.2130040   2.6797946  -2.0865252
H    2.2836620   1.5411576  -3.0809283
O    3.3332454  -1.8221578   2.2754716
H    3.6009190  -2.3178607   1.5018563
H    2.5216448  -2.2419019   2.5600253
O    4.1871268  -2.8574698  -0.3389570
H    4.8639129  -3.4667878  -0.6331398
H    4.4198518  -2.0246672  -0.7489938
O    3.1055387   4.1129203  -0.9983342
H    2.3301631   4.0315145  -0.4433414
H    3.1678425   5.0490370  -1.1871595
O    1.4952800  -2.1082458  -1.1047162
H    2.3642807  -2.4422247  -0.8830243
H    0.8990670  -2.5960469  -0.5368858
O   -1.5335790   0.3912173  -3.0827161
H   -1.6339440  -0.1509905  -2.3005468
H   -2.2810154   0.1584275  -3.6331695
O   -1.5962118  -1.0075046  -0.6071733
H   -1.7641943  -0.3220664   0.0392070
H   -1.3126244  -1.7607651  -0.0894589
O    3.4078824   0.3650914  -4.2034227
H    2.6375351  -0.2025279  -4.2184098
H    3.7493647   0.3292197  -5.0967056
O    4.9358206   2.1333462   0.0071680
H    4.4422855   2.8906913  -0.3070020
H    5.7842305   2.4914620   0.2675618
O   -0.3802807  -3.3146589   0.6890584
H   -0.0902056  -3.2269797   1.5968139
H   -0.8732036  -4.1347966   0.6731761
O    0.9928051  -1.0877253  -3.7829713
H    1.1108692  -1.5591304  -2.9585386
H    0.1958196  -0.5740674  -3.6532755
O    0.3110078   1.5202228   2.6061822
H    1.1763349   1.2303164   2.3180595
H    0.0595111   0.8899116   3.2809476
O   -2.1569777   1.3269050   1.0850091
H   -1.3283415   1.4408007   1.5500263
H   -2.0798780   1.8915611   0.3161981
O   -3.0612430  -0.8232096   2.8113278
H   -4.0059547  -0.8927826   2.9474548
H   -2.9596179  -0.0871008   2.2082793
O    0.7534209  -2.8435391   3.3134624
H    0.8853299  -3.4855067   4.0108353
H    0.2962788  -2.1182786   3.7387500
O    0.7165317   3.5134084   0.4087037
H   -0.0002954   3.2890678  -0.1843236
H    0.5541870   2.9865243   1.1909367
O    4.2706225  -0.2648837  -1.4891131
H    4.0972585  -0.0579318  -2.4072455
H    4.5872287   0.5566246  -1.1139652
O   -1.5087382   2.8326935  -1.3631963
H   -1.4248374   2.1478118  -2.0263320
H   -1.9925428   3.5325275  -1.8013936
O   -0.7087328  -0.5667833   4.4236861
H   -0.9008504  -0.3407392   5.3335466
H   -1.5679795  -0.6447964   4.0096085
O    2.7974518   0.8060755   1.3998781
H    3.0920961  -0.0548789   1.6961777
H    3.5890529   1.2290071   1.0676917
O    1.2965792   0.3377939  -0.5461083
H    1.4755366   0.9252928  -1.3043990
H    1.3505398  -0.6015126  -0.8049078
H    1.8910548   0.5340029   0.2024146
64
   Energy =    -1177.229000      kJ/mol
O    4.1941933  -0.7191584   2.1122322
H    4.4875848  -1.6297159   2.0865850
H    4.7771064  -0.2624278   1.5060469
O   -0.4420208  -1.5552776  -1.9094442
H   -1.2825988  -1.2097052  -1.6096785
H    0.0178955  -0.7938991  -2.2624755
O    1.3725647   0.6329637  -2.6686544
H    2.1666004   0.1848051  -2.3779441
H    1.6231386   1.0560124  -3.4896866
O    4.5903097  -3.6340003   2.0310862
H    5.1716216  -4.2144149   2.5220512
H    3.7880774  -3.6018473   2.5518940
O    1.0666606   1.3969233   0.1036370
H    1.1311524   1.2309188  -0.8366473
H    0.1264941   1.4010292   0.2823024
O    3.1416948   2.0911774   4.1338302
H    2.2167797   2.2474430   3.9441874
H    3.4077810   2.8421256   4.6640435
O    0.3849471   2.2118075   3.3371323
H    0.1384088   1.3098295   3.5408618
H   -0.0149921   2.3828135   2.4846906
O    5.5875274   0.8121337   0.0570678
H    5.0082162   1.5083415   0.3661705
H    6.4028201   1.2605299  -0.1667397
O    3.7117841  -3.5255229  -0.7076759
H    4.0905424  -3.6872298   0.1561784
H    4.0298346  -4.2485873  -1.2479286
O   -1.6439304   1.3912004   0.9114473
H   -2.1113005   0.8309088   0.2921818
H   -2.0315145   1.1841420   1.7615982
O    3.5616824   2.4672679   1.1781511
H    3.4741934   2.3577319   2.1248289
H    2.6948606   2.2568363   0.8314671
O   -0.5881692  -2.6934903   2.4399771
H   -1.5068059  -2.5518572   2.2121659
H   -0.1375786  -2.7454237   1.5972896
O   -0.2482380  -0.4789829   4.2677041
H   -0.2987353  -1.2058372   3.6472333
H    0.6180763  -0.5632651   4.6655071
O   -2.8399786   0.5096800   3.4785848
H   -3.2862969   1.0957032   4.0895086
H   -2.0350726   0.2591491   3.9315880
O   -2.9793876  -0.6627903  -0.7599232
H   -3.7779812  -0.6314060  -1.2863399
H   -3.2221116  -1.1713367   0.0135863
O    2.2062168  -3.1096198   3.4980158
H    1.2798966  -3.1033540   3.2577185
H    2.3229013  -2.3181068   4.0231283
O    3.4592092  -0.6772720  -1.2576524
H    3.6727727  -1.6037465  -1.1486251
H    4.2249183  -0.2134527  -0.9194033
O    2.5468803  -0.6782622   5.0948555
H    2.8849016  -0.7441435   5.9877455
H    2.9139948   0.1393803   4.7593875
O   -3.3822302  -1.8758276   1.8948613
H   -3.3520924  -1.1250075   2.4874928
H   -4.0992512  -2.4152031   2.2277367
O    1.1082313  -2.6645529   0.1566778
H    1.8980923  -3.0646392  -0.2065052
H    0.6320847  -2.3384341  -0.6067239
O    1.8157867  -0.6187496   1.4076043
H    1.5787974   0.1833568   0.9049643
H    1.5684061  -1.4278144   0.9213917
H    2.7626330  -0.6224510   1.6435152
64
   Energy =    -1177.075936      kJ/mol
O   -1.9961890   1.3542475   0.3384797
H   -1.8081902   1.9465952  -0.3892785
H   -2.6946037   0.7873898   0.0117680
O    2.8948023  -2.4319296  -0.4041201
H    3.6098977  -2.9402082  -0.7864061
H    2.1297009  -3.0021112  -0.4773598
O    0.3210142  -3.7661740  -0.5344038
H   -0.2136615  -3.0977938  -0.9624704
H   -0.0167697  -4.5955724  -0.8718228
O   -0.8996424   3.2119348  -1.6057692
H   -0.4110223   3.4669034  -0.8234056
H   -1.2176080   4.0380359  -1.9695084
O   -0.6487375  -2.3069748   1.8189386
H   -0.3277247  -2.9173423   1.1554225
H   -0.1226584  -2.4983694   2.5951217
O   -2.6358249   0.4999982   4.9564527
H   -1.8231968   0.2230294   5.3792707
H   -3.2661101   0.5724402   5.6729330
O    0.0643430  -0.2048649   5.8497920
H    0.5819007  -0.1306643   6.6513402
H    0.4990880   0.3793877   5.2289080
O   -3.7841463  -0.7952198  -0.3388225
H   -3.7188131  -0.9488964   0.6034971
H   -4.6958438  -0.9939268  -0.5513654
O    0.0507597   0.7789290  -2.7837406
H    0.2030150   0.8545482  -3.7255216
H   -0.2366773   1.6517907  -2.5166381
O    0.8991896  -2.6031697   4.2061944
H    0.6056233  -1.9281111   4.8177221
H    1.6124823  -2.1912762   3.7189485
O   -3.0802557  -0.9221606   2.4219579
H   -3.0033282  -0.5254017   3.2894345
H   -2.3120686  -1.4881305   2.3483513
O    2.7354212   2.0367231   1.4764126
H    3.4858528   1.6715322   1.9447494
H    2.5414045   1.3927965   0.7955548
O    1.0508644   1.7193259   3.8842927
H    0.1747807   1.9703991   3.5922465
H    1.5751309   1.7042439   3.0838126
O    4.6264166   0.6236042   3.2082850
H    5.5793455   0.5755856   3.2822582
H    4.3308649   0.8794939   4.0817956
O    2.6377124  -1.3138505   2.2947855
H    2.9143778  -1.7316053   1.4794399
H    3.3879168  -0.7809300   2.5575409
O    0.3422114   3.6620957   0.9218784
H    1.1772920   3.2534715   1.1488540
H   -0.2239482   3.4831364   1.6724036
O   -1.1301685  -1.4797698  -1.3769302
H   -2.0381021  -1.3069215  -1.1286737
H   -0.8860229  -0.7350899  -1.9261989
O   -1.6179314   2.4304956   2.9815355
H   -2.0694144   1.9222820   3.6551328
H   -1.9068115   2.0433476   2.1553903
O    3.3115886   1.4713367   5.6803868
H    3.5481729   2.2308676   6.2123566
H    2.5442892   1.7559018   5.1842763
O    1.7676624   0.1962866  -0.5507660
H    1.3235857   0.3460576  -1.3851615
H    2.1669052  -0.6684846  -0.6436490
O   -0.0483633   0.0325112   1.1740458
H   -0.8370100   0.5054878   0.8476792
H   -0.2653385  -0.8835870   1.4307000
H    0.6749279   0.0554297   0.5194389
64
   Energy =    -1176.899414      kJ/mol
O   -1.3686832   2.1600762   1.2503559
H   -1.5818846   2.4273950   2.1441887
H   -2.2169460   1.9814659   0.8448933
O    3.0420750  -2.2801159  -0.8694775
H    2.3978388  -2.9840057  -0.9426205
H    3.8046225  -2.6023704  -1.3496073
O    0.9104406  -4.1749924  -0.8390345
H    0.8643673  -5.1019376  -1.0724892
H    0.1173280  -3.7935163  -1.2149330
O    0.5257607   1.9297107  -2.4612801
H    0.6739437   2.4124779  -3.2741939
H    0.6456759   2.5810897  -1.7705000
O   -1.2891799  -2.0508484   1.2421316
H   -1.3417956  -2.4571281   0.3772504
H   -0.7516918  -2.6523116   1.7571073
O   -3.0247443   0.4864103   4.8560825
H   -3.4892291   0.1724569   5.6316716
H   -2.2236455  -0.0364032   4.8285530
O   -0.5589222  -0.8206753   4.3834910
H    0.0795707  -0.1304169   4.2053856
H   -0.1470615  -1.6190048   4.0535032
O   -3.7459637   1.3054351  -0.1589778
H   -3.8784315   0.6808338   0.5538873
H   -4.6281544   1.5948124  -0.3910375
O   -1.4309924   0.0772340  -1.3970994
H   -2.2301756   0.5246500  -1.1196532
H   -0.9154523   0.7557013  -1.8327045
O    0.4751986  -3.2795752   3.1164132
H    0.7481575  -4.0744568   3.5741335
H    1.2896311  -2.9031266   2.7834908
O   -3.5816604  -0.4442011   2.0630372
H   -3.4699680  -0.1782954   2.9755448
H   -2.8518443  -1.0403201   1.8961187
O    2.7663450   1.8545230   1.6550219
H    3.4550474   1.3971818   2.1370793
H    2.5492338   1.2666344   0.9317648
O    1.0058164   1.6222380   4.0084918
H    0.2347098   2.1873867   3.9654485
H    1.4781216   1.7989656   3.1951367
O    4.5276280   0.0858247   3.1948883
H    5.4723241   0.0720843   3.3472419
H    4.1438934   0.1090744   4.0712777
O    2.5928860  -1.7847286   2.0002456
H    2.8864772  -1.9604138   1.1064950
H    3.2838310  -1.2400090   2.3767119
O    0.8608075   3.5093612  -0.0633171
H    1.6039810   3.2469258   0.4795200
H    0.0944738   3.1727820   0.4006854
O   -1.4950299  -2.7775039  -1.5832331
H   -2.2680947  -3.0680689  -2.0667557
H   -1.5033552  -1.8243415  -1.6684593
O   -1.6529088   2.8889310   3.9823978
H   -1.9389274   3.6907056   4.4196645
H   -2.1726113   2.1957892   4.3889873
O    2.9503905   0.1337066   5.5841856
H    3.0065609   0.3702854   6.5097809
H    2.2496241   0.6858199   5.2378497
O    1.7717378   0.2207912  -0.5062966
H    1.4700127   0.6485633  -1.3074359
H    2.1727938  -0.5946125  -0.8065001
O    0.0303896   0.0770075   1.2607589
H    0.6829557   0.1115768   0.5360879
H   -0.5555990   0.8571559   1.2476667
H   -0.4830064  -0.7524560   1.2362524
64
   Energy =    -1176.757713      kJ/mol
O    0.2289262   1.6749874   3.1644880
H    1.1587260   1.4498509   3.1392460
H    0.1755818   2.4039593   3.7822304
O   -0.0829757   4.6701583  -2.0978066
H   -0.8375283   4.0845083  -2.1570998
H   -0.3458744   5.3361389  -1.4628222
O   -0.6378258   6.4976825   0.1615861
H   -0.5623774   7.4453852   0.2712150
H   -0.0193927   6.1332671   0.7945104
O    2.9263593   0.7888764   2.5382998
H    3.5274859   0.2079501   3.0041570
H    2.4179347   0.2057635   1.9749749
O   -2.2772744   4.2260256   0.8331400
H   -2.9693194   4.1840985   0.1734680
H   -1.8278806   5.0523404   0.6567874
O   -4.3243150   0.7087516   3.0605128
H   -4.5902263   0.9114971   2.1638318
H   -5.1163650   0.3652723   3.4734657
O   -4.6476010   1.3564581   0.2784106
H   -4.6999268   2.1913662  -0.1863923
H   -3.8683383   0.9314749  -0.0793467
O   -0.2729354   4.1245411   4.6046088
H   -0.3375679   4.4898310   5.4867863
H   -1.1743883   3.9059234   4.3691514
O    3.2443155   3.4000388   1.3790011
H    4.1523928   3.7003923   1.3468351
H    3.2938084   2.5290722   1.7724713
O   -4.3026283   3.9445895  -1.1953391
H   -3.7044760   3.5425895  -1.8249907
H   -4.9222554   4.4364721  -1.7338231
O   -2.6799212   3.1335219   3.4675321
H   -3.2722445   2.3837100   3.4147447
H   -2.7259748   3.5367424   2.6008467
O    0.4853135   0.1173232  -1.7493814
H    0.8235274   0.9833685  -1.5226037
H    0.2121705   0.1984435  -2.6629807
O   -2.1455469   0.0099714  -0.5405457
H   -1.2670932  -0.0264881  -0.9184888
H   -2.0073766  -0.1094950   0.3988626
O   -3.1617886  -0.9107974  -3.2122546
H   -3.0530688  -0.8385821  -2.2641955
H   -3.7191662  -1.6795137  -3.3316562
O   -2.0911557   2.4942346  -2.3416750
H   -2.1225359   1.8027274  -1.6808540
H   -1.8006330   2.0511040  -3.1385961
O    1.0713642  -0.7599825   1.0121111
H    0.9178105  -0.6128480   0.0790387
H    0.1955238  -0.8403550   1.3893313
O    0.7857458   4.8228622   1.9718732
H    1.6570032   4.4301264   1.9216697
H    0.5208297   4.7025029   2.8835663
O   -1.6737567  -0.3031501   2.3117457
H   -1.1140116   0.3376341   2.7498463
H   -2.5517690  -0.1235494   2.6474379
O   -0.9339812   0.5292043  -4.2932452
H   -0.7315072   0.4330708  -5.2236289
H   -1.6640527  -0.0711786  -4.1436217
O    1.3270944   2.6620392  -0.6418495
H    1.0221730   3.4204789  -1.1394874
H    2.0543696   2.9962896  -0.1172556
O   -0.6162820   2.3656489   0.9135017
H   -1.2394103   3.1165191   0.9039856
H    0.1373146   2.5227217   0.3138302
H   -0.3130471   2.1680624   1.8196992
64
   Energy =    -1176.559149      kJ/mol
O    0.0344143   0.5016610   4.0599571
H    0.7108497  -0.1614303   4.1963255
H    0.3227242   1.2492211   4.5832951
O    1.8330505   2.3568345  -1.3883321
H    1.1560946   2.4928338  -2.0509679
H    1.8960939   3.1968942  -0.9342655
O    1.9334590   4.5933612   0.4764803
H    2.4094844   5.4211411   0.5399747
H    2.1959079   4.1055576   1.2568772
O    1.9829480  -1.6501399   3.7995048
H    1.3049760  -1.9282151   3.1839730
H    2.1541414  -2.4254633   4.3337498
O   -0.5960718   3.3997118   1.1856137
H   -1.2616611   3.3295692   0.5015653
H    0.1110496   3.9020586   0.7812893
O   -4.1184169   2.2529203   2.3962954
H   -5.0673508   2.3738090   2.4238934
H   -3.8744403   2.4761919   1.4982550
O   -2.8945291   2.6497104  -0.3228597
H   -2.7188162   1.7098456  -0.2824818
H   -3.0563512   2.8236123  -1.2499105
O    0.7578934   3.0376419   5.2256143
H    0.8565089   3.4760051   6.0705782
H   -0.1030761   3.3133622   4.9116701
O    3.7958497   0.3449258   2.7546347
H    4.7174135   0.1508796   2.9246859
H    3.3206216  -0.3884641   3.1446973
O   -3.1454451   2.7087873  -3.2927582
H   -3.7836923   3.1566776  -3.8476330
H   -3.4454785   1.8003821  -3.2676348
O   -1.7042622   3.4389480   3.8562685
H   -2.6070194   3.1593525   3.7055796
H   -1.3292286   3.5206680   2.9796141
O    0.0137887  -1.3828331  -0.7199173
H    0.7970863  -0.8992335  -0.4583305
H   -0.1337741  -1.1257916  -1.6298657
O   -2.5643052  -0.2178068  -0.0188106
H   -1.7019252  -0.5700951  -0.2380021
H   -2.6035936  -0.2574897   0.9365600
O   -3.7002774  -0.0806665  -2.7202627
H   -3.4989005  -0.2506485  -1.8002601
H   -4.3241971  -0.7657436  -2.9595214
O   -0.2132536   2.5994250  -3.4542325
H   -1.1563948   2.7613313  -3.4652903
H    0.0932074   2.9101436  -4.3059290
O   -0.2762222  -2.1433431   2.1060093
H   -1.1036055  -1.7355201   2.3608987
H   -0.2379183  -2.0341741   1.1560270
O    2.2381688   2.7968030   2.7071219
H    1.8543797   2.9603245   3.5684104
H    2.8333248   2.0603384   2.8459039
O   -2.5555094  -0.1776510   2.9266285
H   -1.8209854   0.1134572   3.4666115
H   -3.1425150   0.5774450   2.8933758
O   -0.7568581  -0.3834020  -3.3201284
H   -0.4970736   0.5330153  -3.4125547
H   -1.7123206  -0.3579434  -3.2722284
O    2.1032774   0.2383545   0.4217595
H    2.8370868   0.3236326   1.0301201
H    2.2128280   0.9665977  -0.1893966
O    0.0436575   1.0218705   1.6137618
H   -0.1618626   1.9596521   1.4390829
H    0.8681569   0.7506194   1.1678815
H    0.0822228   0.8398569   2.5716602
64
   Energy =    -1176.428466      kJ/mol
O    1.5802317   2.1457160  -1.8310272
H    1.3226151   2.0021308  -2.7414492
H    2.4572243   2.5246540  -1.8870747
O    3.5969124  -3.5886450  -0.6222639
H    3.1616563  -4.0414213   0.0998143
H    2.9987950  -3.6880312  -1.3626890
O    1.7175462  -3.4589396  -2.8852033
H    1.6098929  -3.9976630  -3.6688097
H    2.0331012  -2.6175546  -3.2143653
O    4.3115685   2.9970193  -1.3113520
H    4.0029937   2.8380085  -0.4195289
H    4.7256757   3.8588665  -1.2715288
O    0.1488538  -1.8892592  -1.0246306
H   -0.0792974  -2.4427513  -0.2780083
H    0.5823832  -2.4817521  -1.6385163
O   -2.6799010   1.7816948  -0.0651758
H   -3.5552975   2.1680979  -0.0501848
H   -2.7457753   1.0168382   0.5062314
O   -2.3214315  -0.6732947   1.4500045
H   -2.8016631  -0.8969628   2.2469998
H   -1.4520734  -0.4177427   1.7578371
O    0.5383794   1.1592144  -4.3331539
H   -0.1740993   0.8915083  -3.7530170
H    0.1019378   1.4211155  -5.1435723
O    4.9938872   0.5438351  -2.6326131
H    5.8446910   0.5557303  -3.0706115
H    4.9116353   1.4150319  -2.2451831
O   -0.4412896  -3.6802222   1.1975593
H   -1.3271734  -4.0421833   1.1908214
H   -0.3993625  -3.1642975   2.0024911
O   -1.1601536   0.3986439  -2.1928563
H   -0.9279506  -0.4356130  -1.7854887
H   -1.7209183   0.8315971  -1.5494702
O    3.0703809  -0.3397218   2.3753762
H    3.4972087  -0.5718008   1.5508711
H    3.0988741  -1.1432369   2.8944166
O    0.2609258   0.3939480   2.3495611
H    0.1889109   1.1666206   1.7895234
H    1.1879234   0.1586865   2.3152297
O   -0.0330550  -2.2358635   3.6626575
H    0.0228366  -1.3183263   3.3964754
H    0.8637614  -2.4718272   3.8990743
O    2.2158022  -4.8379156   1.6766804
H    2.1970065  -5.7906690   1.7647656
H    1.3035749  -4.5935540   1.5218250
O    3.0451631   2.4297265   1.1966711
H    2.1120245   2.6418768   1.2064678
H    3.1180971   1.6445940   1.7389799
O    2.4871465  -0.7632858  -3.3335730
H    1.9073464  -0.1529236  -3.7887005
H    3.3190337  -0.2955960  -3.2622901
O    0.0526260   2.6826932   0.5456554
H   -0.8840637   2.5723099   0.3835467
H    0.4580950   2.5841971  -0.3155906
O    2.8797365  -2.8947337   3.7898976
H    3.4332299  -3.2455000   4.4873639
H    2.8048727  -3.6114010   3.1601082
O    4.0133874  -0.8241176  -0.2905595
H    3.9554287  -1.7642614  -0.4597386
H    4.4909113  -0.4743275  -1.0425363
O    1.6725175   0.0162924  -0.4992872
H    1.0590566  -0.6966270  -0.7592821
H    2.5924907  -0.3060678  -0.4554835
H    1.5944290   0.7857300  -1.0943111
64
   Energy =    -1176.160962      kJ/mol
O   -2.3197273   1.1440292   1.0915489
H   -2.3561839   2.0647899   1.3498548
H   -2.9993074   0.7209548   1.6159820
O    3.1529470  -2.5575278   1.1026899
H    3.8505689  -3.1020722   0.7384834
H    2.9712497  -2.9424647   1.9598136
O    2.4793723  -3.4225483   3.7400002
H    1.5337385  -3.5563383   3.8010591
H    2.6421734  -2.6276751   4.2474681
O   -1.6172063  -2.3974725  -1.0335308
H   -1.6770870  -1.5009988  -1.3630767
H   -1.9742808  -2.9364819  -1.7390929
O    0.0244520  -0.7196979   4.1310412
H   -0.1475168  -1.6611049   4.1254843
H    0.9292419  -0.6431789   4.4332852
O   -0.8358021   3.5696580   4.3278489
H   -0.6069089   4.1559526   5.0487635
H    0.0028079   3.2184327   4.0291429
O    1.5297828   2.4822947   3.0573830
H    2.0906136   1.7429032   2.8236728
H    1.3050990   2.8867916   2.2196774
O   -4.0649984  -0.4064794   2.8004058
H   -3.6142185   0.0203110   3.5287592
H   -4.9766957  -0.4666474   3.0850795
O   -1.9442089  -2.1353645   1.8279024
H   -2.7483825  -1.6818218   2.0798052
H   -2.0243310  -2.2577438   0.8821461
O    2.8318678  -0.6335597   4.7998115
H    3.1415108  -0.2567232   3.9764242
H    3.3672509  -0.2127623   5.4722294
O   -2.2795731   0.9785911   4.5409586
H   -1.9109885   1.8615716   4.5594519
H   -1.5168828   0.4005300   4.5404152
O    1.3340571   1.2705739  -0.9774948
H    2.2518778   1.5037799  -0.8393953
H    1.2640965   0.3720324  -0.6556564
O    0.5636179   3.6793724   0.5207657
H    0.6128299   2.8826312  -0.0070912
H   -0.3602794   3.7519455   0.7595085
O    4.0621914   1.9711033  -0.1014216
H    3.9322470   2.8945127   0.1137080
H    4.8783737   1.9539756  -0.6008257
O    3.2472211   0.2276162   2.0786818
H    3.6187194   0.7832748   1.3937849
H    3.2636859  -0.6541306   1.7070601
O   -1.5394387   0.4315244  -1.6233391
H   -0.6597396   0.8019554  -1.6923429
H   -1.8677954   0.7489294  -0.7823354
O   -0.4634654  -3.5635679   3.8219807
H   -1.0323116  -3.2809338   3.1061712
H   -0.9689150  -4.2357929   4.2785829
O   -2.1104525   3.9040273   1.7504077
H   -2.6852101   4.6661473   1.6820112
H   -1.7657934   3.9431147   2.6423345
O    3.3049318   4.6329422   0.6221463
H    2.3545130   4.5364592   0.5651702
H    3.4698370   5.5389636   0.3617950
O    0.8192936  -1.3507926   0.0986238
H    1.5190660  -1.9451251   0.3686955
H    0.1552027  -1.9220085  -0.2867941
O   -0.1012429   0.1960844   1.7992220
H   -0.9920011   0.5245828   1.5737798
H   -0.0776812  -0.1735678   2.7019887
H    0.2141591  -0.4527129   1.1421305
64
   Energy =    -1176.072567      kJ/mol
O   -1.0201868   1.7927528   2.2356472
H   -0.6871919   0.9833380   2.6227045
H   -0.5170085   2.4866243   2.6613292
O    2.4346308   1.3737116  -3.1300173
H    2.6030213   2.2413474  -2.7629969
H    3.2015057   1.1899408  -3.6722189
O    2.5958033   3.8776652  -1.6738809
H    3.2140907   4.6071532  -1.6362108
H    2.5369253   3.5665872  -0.7707667
O   -0.1781815  -0.9353524   2.7882654
H   -0.3796974  -1.5470602   3.4961186
H   -0.8744517  -1.0737759   2.1464726
O   -0.2994587   4.0397753  -1.2771817
H   -0.8063683   3.8798941  -2.0730033
H    0.6072587   4.0965731  -1.5779951
O   -4.4502551   4.5723697   0.5877974
H   -5.2323849   5.0403420   0.8795611
H   -4.3299245   4.8495943  -0.3202325
O   -3.6281563   5.3474188  -2.0347248
H   -3.1775630   4.6973884  -2.5734988
H   -3.9316642   6.0067554  -2.6584310
O    0.5109231   4.1249863   2.9658610
H   -0.1642791   4.5561334   2.4423484
H    0.6773247   4.7305439   3.6879841
O    2.2575964  -0.0930917   1.5243677
H    3.0267605  -0.5594515   1.8510883
H    1.5239676  -0.4729195   2.0074525
O   -2.1246502   3.2349787  -3.3444334
H   -1.5198337   2.7539300  -3.9089158
H   -2.6100955   2.5545061  -2.8784384
O   -1.5473283   4.8848450   1.1807373
H   -1.1963775   4.7613937   0.2990092
H   -2.4967643   4.8967699   1.0612372
O   -1.5303775  -0.9523219  -1.9916543
H   -0.6374342  -0.6804564  -1.7804845
H   -1.5302635  -1.0573099  -2.9428792
O   -3.5485516   1.1561996  -1.8530754
H   -3.6298161   1.4061332  -0.9328686
H   -2.8833705   0.4681788  -1.8566569
O   -4.1501007   0.4579322  -4.6579588
H   -4.2147660   0.7232987  -3.7407619
H   -5.0538325   0.4616741  -4.9727701
O   -0.1054420   1.6329251  -4.6709356
H   -0.4818199   0.7642741  -4.8110649
H    0.7188542   1.4660810  -4.2142626
O   -2.2729927  -0.9340178   0.8518682
H   -2.1275601  -1.0647741  -0.0849367
H   -2.8893891  -0.2034795   0.8989903
O    1.9809236   2.7330217   0.8640898
H    2.1519468   1.8621482   1.2221145
H    1.6085715   3.2241824   1.5961870
O   -3.6366089   1.8148559   1.0093481
H   -2.8464135   1.9351620   1.5356265
H   -4.0098457   2.6927900   0.9333395
O   -1.6375218  -0.8853429  -4.8981681
H   -2.5161731  -0.5110012  -4.9589249
H   -1.6187006  -1.5633182  -5.5733322
O    0.9675049   0.1166717  -1.0323640
H    1.5578853   0.4862902  -1.6886295
H    1.5264639  -0.0490740  -0.2734539
O   -0.7137621   1.7877580  -0.2417287
H   -0.7894930   1.8179029   0.7306610
H   -0.5426589   2.6743622  -0.6116507
H   -0.0332555   1.1481931  -0.5246653
64
   Energy =    -1175.861271      kJ/mol
O    2.7636974   1.8250589  -1.6234649
H    3.4930332   2.3833371  -1.3546786
H    3.1328775   1.2577381  -2.3000034
O    3.2431467  -2.1541735   3.0876471
H    2.4036992  -2.3450886   3.5056551
H    3.2601779  -2.7190053   2.3152960
O    3.3161821  -3.4744823   0.4673043
H    3.6977017  -4.2907132   0.1447193
H    3.8129644  -2.7864925   0.0248922
O    4.6068677   3.5280928  -0.1506436
H    3.7965980   3.6629183   0.3404129
H    4.9397342   4.4109360  -0.3107654
O    1.0459284  -1.7515581  -0.0203156
H    0.3829351  -1.8958027   0.6545805
H    1.7142138  -2.4137928   0.1548731
O   -1.7836115   0.8325201  -2.3466692
H   -2.5238689   1.0380890  -2.9172931
H   -2.1174720   0.1591065  -1.7542990
O   -2.4348968  -1.4012399  -0.6404095
H   -2.9337703  -2.1747817  -0.9023440
H   -1.9926480  -1.6633439   0.1667885
O    3.5070376  -0.3184183  -3.3986390
H    2.5750806  -0.5203843  -3.3179098
H    3.7169632  -0.5164344  -4.3110929
O    5.8667074   1.0456958   0.5579705
H    5.5893195   1.9363712   0.3444179
H    6.8049124   1.1218363   0.7306704
O   -1.0331751  -2.0836991   1.9241021
H   -1.5527052  -1.3642912   2.2824204
H   -0.5431582  -2.4217785   2.6733931
O    0.7843130  -0.6455231  -2.6690191
H   -0.0551714  -0.1876527  -2.7073843
H    0.7581678  -1.1249128  -1.8411585
O    1.2783734   1.8423183   3.3119503
H    2.0849761   1.3641669   3.1206015
H    0.8312585   1.3058115   3.9662438
O   -0.9613036   1.6807351   1.4353229
H   -0.6594803   1.9898954   0.5814061
H   -0.1883354   1.7355018   1.9969027
O   -2.5975155   0.1033823   3.1122982
H   -3.5421610   0.2453138   3.0544055
H   -2.2235001   0.7207555   2.4839559
O    0.6273291  -2.5414837   4.3639167
H    0.3432492  -1.7060230   4.7342613
H    0.5522083  -3.1625353   5.0881425
O    2.0189737   3.6827504   1.0609442
H    1.2854504   3.5684485   0.4570154
H    1.7355453   3.2509818   1.8666089
O    4.3147867  -1.0753408  -0.6990422
H    4.1685797  -0.8798981  -1.6243945
H    4.9322696  -0.4049687  -0.4072075
O    0.0688839   2.7080717  -1.1188112
H   -0.5742074   2.1934573  -1.6061066
H    0.9148099   2.4238900  -1.4645006
O   -0.4148799   0.1251455   5.0456649
H   -0.6576812   0.4830226   5.8993761
H   -1.2166364   0.1800343   4.5260257
O    3.5914145   0.5092181   2.2480125
H    4.4501738   0.6316686   1.8437977
H    3.5901818  -0.4033448   2.5362464
O    1.9382709   0.5502894   0.3716758
H    2.2813417   0.9844995  -0.4320341
H    1.6083390  -0.3470547   0.1764731
H    2.6090532   0.5350462   1.0801985
64
   Energy =    -1175.723385      kJ/mol
O    1.4498047   1.3804311  -4.3215028
H    2.0558257   2.1163329  -4.2376080
H    1.8762295   0.7882447  -4.9406380
O    3.6242503  -1.5364004   0.7322971
H    2.9914954  -1.7182973   1.4268372
H    3.4842480  -2.2337012   0.0919672
O    3.2359125  -3.2906405  -1.6089228
H    3.6840629  -4.0877658  -1.8910642
H    3.5398836  -2.6169089  -2.2168197
O    3.0509184   3.6403236  -3.4537604
H    2.3419073   3.7150770  -2.8153510
H    3.1623048   4.5281425  -3.7932041
O    0.6187520  -2.0821246  -1.9528662
H    0.1761115  -2.1204191  -1.1052495
H    1.4249039  -2.5817420  -1.8249876
O   -1.4044773   1.2153760  -4.1316734
H   -0.4722477   1.3901306  -4.2591882
H   -1.7349835   1.9935120  -3.6832079
O   -2.2362871  -0.5961536  -2.0172173
H   -3.0097025  -1.0962380  -2.2772085
H   -2.0314240  -0.0573036  -2.7811041
O    2.3902528  -0.8678607  -5.8562648
H    1.5379292  -1.2156320  -5.5946338
H    2.5252631  -1.2053719  -6.7415386
O    4.8830411   1.5885646  -2.6133490
H    5.8022937   1.8539546  -2.5934957
H    4.4147150   2.3688430  -2.9094700
O   -0.4205626  -1.9817070   0.7038036
H    0.2402756  -2.0110308   1.3953847
H   -1.1661369  -1.5343693   1.1036277
O   -0.1581699  -1.5449033  -4.7090013
H   -0.7250396  -0.7756920  -4.6558590
H   -0.0427782  -1.8207824  -3.7999211
O    0.7808206   1.9888595   0.8662246
H    0.6688315   1.6228510   1.7433491
H    1.5869946   1.5888237   0.5407923
O   -1.9292353   1.5076340  -0.0803247
H   -1.0035084   1.5822936   0.1505579
H   -1.9643077   0.7760964  -0.6963392
O   -2.3751018  -0.2546494   2.2899715
H   -3.2721380  -0.4300207   2.5735596
H   -2.4691637   0.3661150   1.5677145
O    1.6369632  -1.7971923   2.8403460
H    1.7694600  -2.3518861   3.6088579
H    1.2548669  -0.9920218   3.1889923
O    0.8187899   3.4916559  -1.6968562
H   -0.1053695   3.5842475  -1.9275237
H    0.8095752   3.1497327  -0.8030694
O    3.6638268  -0.9923198  -3.2423547
H    3.3615122  -0.9959232  -4.1503438
H    4.1650692  -0.1812643  -3.1599139
O   -2.1129775   3.4494568  -2.3361288
H   -2.2586481   2.9289457  -1.5463823
H   -2.7947079   4.1205807  -2.3099071
O    0.1436978   0.6652992   3.4300426
H    0.0482199   1.1750618   4.2343295
H   -0.7486924   0.4023563   3.2056502
O    3.0174093   0.9038379  -0.5253634
H    3.7483280   1.1496440  -1.0920983
H    3.2934919   0.0813745  -0.1214034
O    1.1129689   0.3671877  -2.0474481
H    1.8683848   0.5789350  -1.4671935
H    1.2556686   0.7036898  -2.9522071
H    0.9260340  -0.5905335  -2.0507763
64
   Energy =    -1175.526363      kJ/mol
O   -1.8768905   1.2766608   1.0238999
H   -2.6538042   0.7751448   0.7774489
H   -2.1325697   1.7374010   1.8227727
O    2.8858191  -2.5709557  -0.3360160
H    2.0913672  -3.0824181  -0.4880151
H    3.5766183  -3.0643097  -0.7778865
O    0.2402763  -3.7089202  -0.6570062
H   -0.3004742  -2.9743045  -0.9464538
H   -0.1390440  -4.4719339  -1.0926407
O   -0.4230338   2.7730426  -1.0024383
H   -0.9459801   2.3619683  -0.3144002
H    0.1139893   3.4178287  -0.5423207
O   -0.5103038  -2.5348641   1.9132496
H   -0.2459956  -3.0849945   1.1761275
H    0.0560019  -2.8110984   2.6335576
O   -3.1034375   0.2701915   4.6969994
H   -2.9072356   1.1657197   4.4224354
H   -3.7077972   0.3718927   5.4320216
O   -0.2445691  -0.2445151   4.3503952
H    0.0943296  -1.1255814   4.5076248
H   -1.1537135  -0.2810184   4.6470013
O   -3.8342719  -0.5586730  -0.0311464
H   -3.8020454  -1.0365176   0.7973928
H   -4.7443174  -0.6358200  -0.3170080
O    0.0821253   0.6501353  -2.7796000
H    0.1015814   0.8944667  -3.7046810
H   -0.1127557   1.4666986  -2.3201469
O    1.1069491  -2.8504048   4.2661677
H    1.5295312  -3.4164956   4.9117812
H    1.8324054  -2.4453536   3.7913016
O   -3.2521478  -1.6831414   2.5189542
H   -3.2207692  -1.0774067   3.2591921
H   -2.3483842  -1.9797067   2.4135424
O    2.6297062   2.1238598   1.3538793
H    3.3560365   1.7236877   1.8315381
H    2.4048147   1.4834357   0.6792445
O    0.7399559   2.2981048   3.6261718
H    0.4995022   1.3918628   3.8178977
H    1.2833732   2.2407396   2.8405141
O    4.5820009   0.7036618   3.0100604
H    4.2795537   1.0757033   3.8382887
H    5.5359034   0.7676611   3.0527828
O    2.7797341  -1.5126698   2.4068787
H    2.9840436  -1.8535766   1.5363091
H    3.4428881  -0.8405116   2.5627034
O    1.2369963   4.5565876   0.6113273
H    1.8458286   3.8675000   0.8765307
H    1.7991869   5.2871484   0.3542787
O   -1.2186258  -1.3074775  -1.0866947
H   -0.9537181  -0.6466501  -1.7262119
H   -2.1192538  -1.0752979  -0.8612774
O   -2.1734894   2.7644095   3.4994000
H   -2.4253759   3.6870083   3.5342712
H   -1.2192436   2.7736670   3.5713754
O    3.2899366   1.8637734   5.2823961
H    3.4337378   2.4629485   6.0146268
H    2.4311559   2.1081101   4.9379451
O    1.7710597   0.0633150  -0.5106094
H    1.3145696   0.2226721  -1.3364867
H    2.1809721  -0.7938640  -0.6249213
O    0.1352079  -0.1544348   1.3821656
H   -0.6729844   0.3748871   1.2449464
H   -0.0805328  -1.0797247   1.6046072
H    0.7272533  -0.1046940   0.6080896
64
   Energy =    -1175.304864      kJ/mol
O    1.0911568  -0.7761800   2.4739928
H    1.5195477  -0.1357347   3.0415862
H    1.7144789  -1.5000549   2.4163211
O    2.5961792   1.9006814  -2.9120699
H    1.8130542   2.0658571  -3.4367446
H    2.6303833   2.6320614  -2.2958195
O    2.7194595   3.7167626  -0.6237221
H    3.1417430   4.5521364  -0.4245273
H    3.0646344   3.1113746   0.0321826
O    2.8757261  -2.9339832   1.6632253
H    2.1970460  -3.0995307   1.0091315
H    3.0351670  -3.7880267   2.0645228
O    0.2093099   2.4384662   0.0184576
H    0.9614896   2.9557604  -0.2687421
H   -0.3757649   2.4255130  -0.7387550
O   -3.1017179   1.8951942   2.6475628
H   -3.3116549   2.2441182   1.7815203
H   -3.9054077   2.0113500   3.1539636
O   -3.4071610   2.9000867  -0.0255629
H   -4.0498652   3.5008147  -0.4022703
H   -2.9108124   2.5777842  -0.7776336
O    2.1736028   1.4663649   3.9218164
H    2.4062029   1.7663525   4.8003128
H    1.3515347   1.9151391   3.7252027
O    4.6670316  -0.8854771   0.6694793
H    5.5911473  -1.1330402   0.6934338
H    4.2059456  -1.6462259   1.0223423
O   -1.6196317   1.9351247  -2.1456101
H   -1.1543288   2.1302617  -2.9587927
H   -1.6463501   0.9792248  -2.1082910
O   -0.2302309   2.5132120   2.8895411
H   -0.0895892   2.5539748   1.9438088
H   -1.1777625   2.4209480   2.9871242
O    0.9798427  -2.1093506  -2.9853522
H    0.7990181  -1.7550725  -3.8557779
H    1.6437463  -1.5239203  -2.6215465
O   -2.1782302  -2.7023830   0.1393620
H   -2.8853962  -3.2911360   0.4023020
H   -2.1410683  -2.0466672   0.8354274
O   -1.5996496  -0.9694415  -2.1751633
H   -1.9635959  -1.4754618  -1.4489830
H   -0.7291585  -1.3419407  -2.3142348
O    0.1360714   2.1526786  -4.5290528
H    0.1167113   2.7198824  -5.2996086
H   -0.0972542   1.2867261  -4.8630240
O    0.7346770  -3.0966209  -0.1914332
H    0.8258373  -2.9505114  -1.1328115
H   -0.2092249  -3.0724519  -0.0354961
O    3.2680254   1.6024544   1.2183063
H    3.8274978   0.8289495   1.1509851
H    3.0083905   1.6309893   2.1389728
O   -1.7907409  -0.6410074   2.0197054
H   -2.2059432   0.1820239   2.2767614
H   -0.9050755  -0.5846874   2.3778620
O   -0.7587014  -0.5847224  -5.0459309
H   -1.3320536  -0.7495647  -4.2976358
H   -1.2189649  -0.9718803  -5.7903216
O    2.7195516  -0.4670333  -1.4055431
H    2.8290380   0.3587862  -1.8765912
H    3.5070557  -0.5419023  -0.8669494
O    0.7754312  -0.0008017   0.1181848
H    0.9204913  -0.3036862   1.0343748
H    0.5576625   0.9499524   0.0893902
H    1.5426539  -0.2060987  -0.4487438
64
   Energy =    -1175.193760      kJ/mol
O   -0.2324839  -0.6107376   4.2895341
H    0.1426944  -0.3593987   5.1332884
H    0.3212674  -1.3296899   3.9856949
O    2.7265245   3.8105102   0.8193992
H    3.5074681   4.2332976   0.4627072
H    2.6547153   4.1524339   1.7103442
O    2.1899317   4.4697135   3.6030461
H    2.3242355   3.5949417   3.9671724
H    2.5695284   5.0606949   4.2530451
O    1.2040727  -2.5650490   2.6923673
H    0.4946181  -2.3299185   2.0946726
H    1.2225005  -3.5217616   2.6777860
O   -0.5974514   3.6096384   3.4196942
H    0.2550729   4.0406513   3.4769780
H   -1.0694862   4.1006244   2.7474092
O   -4.3921608   1.2276877   5.1608092
H   -4.4958528   1.9677506   4.5629746
H   -5.1951609   1.2258845   5.6814231
O   -4.0922173   3.2914711   3.1918538
H   -3.6862703   2.7488523   2.5161148
H   -3.7169342   4.1615776   3.0579555
O    0.7548645   0.7557814   6.6310129
H   -0.0454595   1.2582341   6.4797716
H    0.8256415   0.6988980   7.5836966
O    3.2071935  -0.5196340   2.7123700
H    4.0993424  -0.8604261   2.6508695
H    2.6509133  -1.2978183   2.6835094
O   -2.0605613   5.0429454   1.4107517
H   -1.3018583   5.1449322   0.8364524
H   -2.7381508   4.6682280   0.8483366
O   -1.5653726   2.0275640   5.6311891
H   -2.4957385   1.8184300   5.5503586
H   -1.4107566   2.6946127   4.9626152
O   -0.8157867   0.8726203  -0.4729469
H    0.0658891   1.0260006  -0.1338693
H   -0.9672833   1.5950205  -1.0820758
O   -3.1891324   1.3515707   1.1738196
H   -2.3847140   1.2209393   0.6721247
H   -3.1536651   0.6864102   1.8609548
O   -3.9328833   3.6453240  -0.4420610
H   -3.9245996   2.8328346   0.0635511
H   -4.8613550   3.8352744  -0.5751413
O    0.2568702   4.9728731  -0.3597492
H    1.0539826   4.5291972  -0.0705871
H   -0.1415142   4.3669582  -0.9842556
O   -1.0217438  -1.5903264   1.1835741
H   -1.0240711  -0.8951623   0.5258563
H   -1.7874251  -1.4077779   1.7278713
O    2.2313344   1.7226000   4.3152024
H    1.8575486   1.4097811   5.1387798
H    2.6344322   0.9471918   3.9251954
O   -2.9536779  -0.5877485   3.3440125
H   -3.5375945  -0.1453432   3.9597805
H   -2.1091116  -0.6165099   3.7931583
O   -1.4973267   3.2313290  -2.0196425
H   -2.3545650   3.4302956  -1.6436026
H   -1.6165166   3.3466319  -2.9621658
O    1.6218768   1.1909122   1.0312627
H    2.0670896   2.0348212   0.9574080
H    2.2591798   0.6205507   1.4606621
O   -0.3005374   1.2644603   2.6300136
H    0.4742704   1.2242376   2.0382023
H   -0.2402383   0.5965985   3.3388932
H   -0.4204434   2.1607757   2.9966562
64
   Energy =    -1175.068529      kJ/mol
O   -0.3860089  -0.0402165  -2.2662071
H   -0.9992006   0.2242648  -2.9516973
H   -0.1878944  -0.9557546  -2.4621458
O   -4.4693442  -1.5476954   2.4082635
H   -4.8634912  -0.8297608   1.9132189
H   -4.1021850  -1.1289010   3.1865030
O   -5.4543939   0.3280534   0.3148859
H   -6.3810497   0.3937564   0.0850089
H   -5.0472422  -0.0843221  -0.4467079
O    0.2607411  -2.8787792  -2.3702785
H    0.7788566  -2.6110614  -1.6115066
H    0.8751614  -3.3636278  -2.9209696
O   -3.1477638   2.0375245  -0.0458197
H   -2.9464315   2.6254226   0.6819800
H   -3.9851804   1.6399478   0.1919143
O    0.3247251   4.1059693  -0.2465078
H   -0.3179170   4.1474461   0.4614060
H    0.8302743   4.9137956  -0.1588271
O   -1.8560804   3.9977319   1.7357211
H   -1.7683005   3.2381554   2.3112118
H   -2.1779299   4.6950383   2.3067097
O   -2.5092571   0.9224274  -3.9707552
H   -2.2986504   1.7664994  -3.5719588
H   -2.7096029   1.1316813  -4.8828548
O   -2.5229405  -3.2583234  -1.7385607
H   -2.8599653  -4.1106801  -2.0137943
H   -1.6009944  -3.2710617  -1.9948893
O   -1.8434770   1.3979086   2.8596929
H   -2.1826824   0.8095002   3.5339083
H   -0.9258193   1.1450565   2.7605900
O   -1.6739679   3.0774646  -2.3028800
H   -0.9459476   3.5405598  -1.8888989
H   -2.2325593   2.8086730  -1.5737860
O    0.2483428  -2.0017354   2.3950609
H   -0.5978698  -2.0818010   1.9553282
H    0.0429297  -2.0814719   3.3263497
O    0.9834976   0.8075203   2.3450121
H    0.8051402  -0.1320190   2.3088768
H    1.1391571   1.0570636   1.4343258
O    0.9712880   0.7037262   5.2820024
H    1.1324456   0.9006682   4.3594552
H    1.7106683   1.0983775   5.7439745
O   -2.9971008  -0.5211081   4.7347186
H   -2.2238916  -1.0118112   5.0125839
H   -3.4309530  -0.2749505   5.5514376
O    1.6386490  -1.6826042  -0.1769142
H    1.7719125  -0.7358151  -0.2179341
H    1.2981758  -1.8387253   0.7037421
O   -3.7579980  -0.6263172  -1.8008618
H   -3.4694896  -0.1371895  -2.5711658
H   -3.4078073  -1.5073216  -1.9314335
O    1.4089774   1.4068845  -0.5134374
H    0.8852166   1.0540268  -1.2324766
H    1.1592188   2.3294670  -0.4653395
O   -0.4121412  -1.8017574   5.2595125
H   -0.1209066  -2.4253115   5.9245042
H    0.1307289  -1.0268966   5.4035056
O   -2.1637303  -2.0237813   0.8302405
H   -2.3947842  -2.5552293   0.0686445
H   -2.9823585  -1.9353262   1.3179647
O   -1.4276931   0.2012157  -0.0105827
H   -2.1144281   0.8939288   0.0164197
H   -1.7689050  -0.6494977   0.3241512
H   -1.0555925   0.1056724  -0.9075767
64
   Energy =    -1174.923193      kJ/mol
O   -1.3641836  -3.5589628  -2.2287289
H   -2.2580635  -3.9007088  -2.2350263
H   -0.8180495  -4.3123259  -2.4524091
O   -0.3301855  -3.9418401   3.9084380
H   -0.0850933  -3.0770999   4.2370800
H   -1.2855915  -3.9174044   3.8589047
O   -3.1813969  -4.0366120   3.2202949
H   -3.1090652  -4.5423761   2.4110841
H   -3.9641630  -4.3816375   3.6493470
O    0.7172338  -5.6183314  -2.4767139
H    1.1531421  -5.9798798  -3.2481527
H    1.2431301  -4.8545408  -2.2402646
O   -2.5319878  -1.8169009   1.4822979
H   -1.9606421  -1.2073453   1.9490499
H   -2.7865292  -2.4605608   2.1431775
O   -2.0777073   0.5193729  -2.1794868
H   -2.4878056   1.1368526  -2.7847879
H   -2.0752859   0.9747336  -1.3377671
O   -2.0724091   1.6095624   0.4611396
H   -1.5977166   1.1832767   1.1744408
H   -2.5038143   2.3575455   0.8737681
O   -4.1310696  -4.3390760  -1.7806551
H   -4.2163446  -3.4074210  -1.5791642
H   -4.9516128  -4.5657510  -2.2178947
O   -0.3857103  -6.7702666  -0.0800697
H    0.0143286  -6.5320482  -0.9161751
H   -0.2508029  -7.7151515  -0.0104731
O   -0.5603848   0.0212869   2.4287284
H    0.1303298  -0.0344577   1.7686852
H   -0.1480786  -0.2908569   3.2339743
O   -3.8878753  -1.6026564  -1.0632382
H   -3.5579051  -1.5828334  -0.1651413
H   -3.3594648  -0.9534107  -1.5270417
O    2.7344244  -2.5501940   1.0782040
H    2.0930389  -3.2317598   1.2780639
H    3.0525702  -2.2622957   1.9336273
O    1.4448608  -0.0664474   0.3386354
H    1.1746257  -0.1293235  -0.5772636
H    1.8665983  -0.9056730   0.5221815
O    2.9264942   1.2645276   2.4951350
H    3.3311899   2.1156492   2.3288077
H    2.4876902   1.0432730   1.6739476
O    0.7050470  -1.3054577   4.7218171
H    0.6837791  -0.9960294   5.6271641
H    1.6347259  -1.3196357   4.4952173
O    1.9410451  -3.1480582  -1.7350743
H    1.4903942  -2.3444555  -1.9938942
H    2.3423976  -2.9369175  -0.8923484
O   -2.6488857  -5.0831049   0.6195517
H   -2.0119700  -5.7361972   0.3303110
H   -3.2011208  -4.9310123  -0.1471004
O    0.6168008  -0.5979073  -2.4198906
H    1.0220579  -0.1846597  -3.1820220
H   -0.2926822  -0.3008853  -2.4415667
O    3.4409585  -1.2929354   3.6503813
H    3.4394260  -0.3964036   3.3155982
H    4.2934688  -1.3888812   4.0744943
O    0.6116957  -4.4571266   1.3071104
H    0.2654899  -4.4040409   2.1977140
H    0.3398951  -5.3201579   0.9954172
O   -0.6951222  -2.7501067   0.0202641
H   -1.4419347  -2.4189568   0.5539273
H   -0.1908126  -3.4329557   0.5014861
H   -0.9975346  -3.0783607  -0.8474810
64
   Energy =    -1174.727147      kJ/mol
O   -1.2669670   2.5127390   0.0942727
H   -1.2780898   3.2511063   0.7029937
H   -2.1647515   2.1814417   0.1030162
O    2.7911859  -2.5814194   0.2843763
H    2.1898711  -3.1579907   0.7553724
H    3.4789815  -3.1638711  -0.0373975
O    0.9288104  -4.0576448   1.8677568
H    0.9798383  -3.6325278   2.7236323
H    0.0422207  -3.8706335   1.5598012
O   -0.3160255  -0.1880911  -3.0062078
H   -0.1393681   0.7512506  -2.9584515
H   -0.4090434  -0.3671561  -3.9416941
O   -0.8185138  -0.9112825   2.5542289
H   -1.1577140  -1.6603307   2.0646156
H   -0.1886546  -1.2907281   3.1667236
O   -1.0683713   3.0152517   4.3808877
H   -0.2691486   2.4935983   4.3103745
H   -1.1713423   3.1701823   5.3196341
O    1.3721073   1.5039052   4.0178767
H    1.6888484   0.7843245   3.4722303
H    2.0534570   2.1726623   3.9517121
O   -3.8246176   1.1595451   0.2115227
H   -3.6942084   1.1313044   1.1591762
H   -4.7607901   1.3260627   0.1033368
O   -1.7928222  -0.7484399  -0.5903837
H   -2.5377819  -0.1607274  -0.4659643
H   -1.4663377  -0.5395392  -1.4653806
O    1.2328314  -2.1519634   4.1799335
H    1.4232260  -2.1198233   5.1172532
H    1.9367556  -1.6456787   3.7749423
O   -2.8409867   1.1406711   2.8896278
H   -2.3935397   1.7987270   3.4212338
H   -2.2369639   0.3986769   2.8683614
O    3.1156867   2.1588051  -0.6060643
H    2.6151613   1.3496649  -0.7091068
H    2.5719158   2.7065177  -0.0402239
O    1.6588093   3.8185365   1.1967334
H    0.8190513   4.1723473   1.4890957
H    2.2065865   3.8221209   1.9814490
O    4.8239848   1.5365865   1.7206715
H    5.7485165   1.4488937   1.4895820
H    4.3900010   1.7513585   0.8952127
O    2.8469524  -0.5524054   2.4026504
H    2.8995843  -1.1963140   1.6966313
H    3.5570162   0.0625209   2.2195484
O    0.3119227   2.5329487  -2.3708888
H   -0.1674766   2.6611018  -1.5525952
H    1.2139224   2.7736388  -2.1603752
O   -1.7144885  -3.1599036   0.9372180
H   -1.8280257  -2.4889174   0.2643598
H   -2.5022469  -3.6994837   0.8728656
O   -1.0407196   4.6276756   1.9956024
H   -1.1123592   4.2281962   2.8622830
H   -1.3846734   5.5132716   2.1107842
O    3.4897315   3.4625806   3.4668417
H    4.0956056   2.9138526   2.9691816
H    4.0533725   4.0780609   3.9351835
O    1.5473639  -0.3017609  -0.8065936
H    1.9053977  -1.1627024  -0.5910877
H    1.0068550  -0.4541591  -1.5814975
O    0.2670241   0.7634197   1.0400638
H   -0.1757922   0.1101747   1.6139716
H    0.7425463   0.3274482   0.3079483
H   -0.3646921   1.4281164   0.7064493
64
   Energy =    -1174.629963      kJ/mol
O   -1.4944863  -3.0205527  -2.9850912
H   -0.9493338  -3.7868886  -3.1622613
H   -2.3866820  -3.3132893  -3.1698706
O   -1.5375236  -3.3797867   3.2247107
H   -2.4112504  -3.7072993   3.0121354
H   -1.6389156  -2.4286466   3.2547675
O   -4.1732299  -3.9703059   2.0538449
H   -5.0131949  -4.3563203   2.3014393
H   -3.9634791  -4.3730168   1.2114199
O    0.5538062  -5.0852648  -3.1052245
H    1.0255251  -5.4685868  -3.8444110
H    1.0801308  -4.3270656  -2.8523062
O   -3.2935163  -1.5006377   0.6935241
H   -2.9383758  -0.9633643   1.4013827
H   -3.6876537  -2.2514251   1.1371739
O   -2.4021019   1.5178475  -2.7677003
H   -2.6340437   2.3621243  -3.1540303
H   -2.2572396   1.7098896  -1.8414249
O   -1.9322533   1.4362491   0.1000255
H   -1.8292759   2.1448135   0.7349928
H   -1.0618668   1.0436126   0.0358761
O   -4.3160543  -3.6132825  -2.9931287
H   -5.0630202  -3.7344893  -3.5789632
H   -4.3572244  -2.6912932  -2.7399648
O   -0.7823341  -6.2284428  -0.8343599
H   -0.6493139  -7.1728835  -0.7556919
H   -0.2709387  -5.9776732  -1.6034116
O   -1.9939305  -0.4882939   3.1236561
H   -2.3401041  -0.0066034   3.8746484
H   -1.1446466  -0.0829114   2.9497795
O   -3.8673955  -0.9688942  -2.0657266
H   -3.4901159  -0.1347450  -2.3444855
H   -3.8146982  -0.9483776  -1.1103977
O    2.1028231  -2.0915242   0.5346298
H    2.4417951  -1.8539629   1.3974819
H    1.4461718  -2.7646806   0.7121706
O    0.6872090   0.2576315  -0.4102869
H    1.1645326  -0.5229212  -0.1296610
H    0.4265488   0.0680502  -1.3113788
O    0.5685329   0.6439595   2.5385110
H    0.6779498   0.6197439   1.5880938
H    1.2871694   0.1097066   2.8761302
O    1.2163416  -3.5952274   4.1726275
H    0.2745187  -3.5759875   4.0039539
H    1.3111739  -4.1618929   4.9379695
O    1.7730602  -2.6266155  -2.3447336
H    2.0331007  -2.4201208  -1.4471869
H    1.3367650  -1.8338457  -2.6562040
O   -3.1890168  -4.6518066  -0.5102930
H   -3.6184523  -4.4418410  -1.3393593
H   -2.4978326  -5.2694947  -0.7481527
O   -0.2265444  -0.4348139  -3.1110844
H   -0.7361587  -1.2399496  -3.1999727
H   -0.8749915   0.2667100  -3.1679330
O    2.6737607  -1.2740830   3.3079022
H    3.4901041  -1.1330571   3.7870122
H    2.2695605  -2.0265548   3.7394802
O   -0.0840602  -3.9482487   0.7832493
H   -0.5611741  -3.9126137   1.6120700
H   -0.2977679  -4.8076661   0.4205069
O   -1.2737613  -2.2438047  -0.6109219
H   -1.4452808  -2.5499740  -1.5214311
H   -2.0975413  -1.9611090  -0.1708592
H   -0.8090484  -2.9251640  -0.0894076
64
   Energy =    -1174.449874      kJ/mol
O   -1.8649327  -1.5489383  -1.5336331
H   -2.3988835  -2.3431159  -1.5390757
H   -1.6634269  -1.3893596  -2.4554690
O    3.5642249  -4.2854093  -0.2974509
H    2.9151081  -4.8851667   0.0696863
H    4.0468700  -3.9603517   0.4623139
O    1.2137232  -5.8420952   0.5441728
H    1.1190599  -6.7907389   0.6276307
H    0.6847360  -5.6148366  -0.2202729
O   -0.7193304  -0.8531572  -4.1421173
H   -1.0521053  -0.3224756  -4.8656428
H   -0.2347884  -0.2353810  -3.5949218
O    0.3173761  -3.3543507   1.6939731
H    1.0286534  -2.9868314   2.2182491
H    0.6606567  -4.1891921   1.3760903
O   -2.1568959  -0.8020950   1.4956032
H   -1.5761594  -0.7389089   2.2536295
H   -2.5000437  -1.6947822   1.5303949
O   -0.1476878  -0.3830812   3.5733420
H    0.4357974  -1.1043610   3.8081859
H    0.3242490   0.0946071   2.8914763
O   -3.1759260  -4.0874171  -1.1388649
H   -3.1367730  -4.0735535  -0.1827655
H   -4.0167039  -4.4987142  -1.3383105
O    0.6656438  -3.3569656  -3.9228436
H    0.2106778  -2.5467782  -4.1518709
H    0.9279144  -3.7305007  -4.7639958
O    2.4586526  -2.1778748   3.1956455
H    2.6804227  -1.2517675   3.2904855
H    3.2656088  -2.5867430   2.8833961
O   -2.5888293  -3.8131802   1.6638103
H   -1.6414391  -3.7457042   1.7810714
H   -2.9073159  -4.1759285   2.4901463
O    2.9949037   0.1560834  -0.5235666
H    3.7869859   0.0495555   0.0028447
H    2.8582212  -0.7009209  -0.9269432
O    1.1637501   1.1990658   1.4654967
H    1.7173198   0.8206423   0.7827029
H    0.3456579   1.4150576   1.0183682
O    5.2061598  -0.1540061   1.4315084
H    4.6851990   0.2289377   2.1370615
H    5.9708377   0.4171048   1.3611424
O    5.0036875  -3.0511052   1.9232054
H    5.8083847  -3.4290169   2.2774602
H    5.2346406  -2.1454844   1.7173830
O    0.5655211   0.8074944  -2.2141312
H    1.4073054   0.7602556  -1.7613411
H   -0.0574966   1.0661909  -1.5353262
O   -0.3281209  -4.6380318  -1.5011443
H   -0.0829747  -4.2884878  -2.3576334
H   -1.2797146  -4.5424354  -1.4667640
O   -1.3222186   1.4540988  -0.0856785
H   -1.9898970   2.1386241  -0.0471824
H   -1.7386484   0.6904779   0.3134711
O    3.2447470   0.6831181   3.3976504
H    3.2042534   1.1765388   4.2166422
H    2.5302204   1.0375443   2.8687978
O    2.1583959  -2.2964551  -1.7054224
H    1.7986498  -2.6717196  -2.5089213
H    2.6301688  -3.0199711  -1.2933468
O    0.2401893  -1.6980112  -0.2230428
H   -0.6111659  -1.6540446  -0.6978552
H    0.1953543  -2.3188559   0.5284406
H    0.9718566  -1.9251687  -0.8274005
64
   Energy =    -1174.272377      kJ/mol
O   -1.3228554   1.8321627   1.3367293
H   -1.1447032   2.6555274   1.7908039
H   -2.0712078   1.4589545   1.8020630
O    3.4892741  -2.4666279   0.0240187
H    4.1091678  -2.9689262  -0.5044503
H    3.2227378  -3.0692318   0.7180492
O    2.5343202  -3.9711321   2.2582428
H    1.5806289  -3.9850002   2.3365494
H    2.8278955  -3.4412906   2.9991428
O   -1.3488083  -1.3163563  -1.6569811
H   -1.3369114  -0.3654552  -1.7642049
H   -1.8052533  -1.6393709  -2.4336218
O    0.5900760  -1.1797621   3.6522046
H    0.2341063  -2.0304042   3.3961873
H    1.4830755  -1.3701497   3.9388328
O    0.3429135   3.1081635   5.1191454
H    0.5868110   3.4400871   5.9829695
H    1.1337356   2.6767159   4.7961830
O    2.5092290   1.8526971   3.6910752
H    2.9538389   1.0544787   3.4064340
H    2.3631261   2.3462858   2.8843067
O   -3.3764434   0.2819588   2.6466091
H   -2.8595005   0.3762497   3.4464407
H   -4.2855693   0.3241124   2.9425221
O   -1.6073005  -1.5283429   1.2122521
H   -2.3160939  -1.0025363   1.5823745
H   -1.7170886  -1.4457807   0.2651611
O    3.3459666  -1.8279363   4.2219175
H    3.7427678  -1.3193369   3.5150040
H    4.0082359  -1.8353466   4.9127110
O   -1.3754633   0.7240228   4.6195121
H   -0.8855320   1.5076824   4.8678995
H   -0.7022696   0.0730869   4.4221700
O    1.9119785   1.8466837  -1.1999491
H    2.8069966   1.9028962  -1.5340658
H    1.7858822   0.9177097  -1.0077035
O    2.0929547   3.3921315   1.2506101
H    1.8903574   2.9345202   0.4348911
H    1.2631767   3.7886392   1.5153768
O    4.7421845   1.8984260  -1.8268955
H    5.2823551   2.4370647  -2.4047669
H    5.0025017   2.1591999  -0.9436723
O    3.9354479  -0.2493718   1.9244858
H    4.3301817   0.5318820   1.5376022
H    3.8830896  -0.8743818   1.2016633
O   -1.0639785   1.5496907  -1.5705517
H   -0.1464594   1.7981038  -1.6814612
H   -1.2477920   1.7180346  -0.6465797
O   -0.3876875  -3.7101629   2.5921066
H   -0.9171422  -3.1403573   2.0345668
H   -0.9911286  -4.3972792   2.8742081
O   -0.4122505   4.2506535   2.5559950
H   -0.7828425   5.1316843   2.6039286
H   -0.2069761   4.0273410   3.4636542
O    4.8731955   2.4239679   1.0705415
H    4.0411981   2.8822449   1.1872196
H    5.4957029   2.9180033   1.6037064
O    1.2309879  -0.8476571  -0.4515541
H    1.8882032  -1.5419658  -0.4084876
H    0.4915206  -1.2458059  -0.9103753
O    0.6668128   0.3274434   1.6450397
H    0.6132623  -0.2690187   2.4154622
H    0.8457577  -0.1689003   0.8241820
H   -0.1385992   0.8719976   1.5616259
64
   Energy =    -1174.158006      kJ/mol
O   -2.0743303   0.8448412   0.3550959
H   -2.4701781   1.6598933   0.6630662
H   -2.8163921   0.2587505   0.2078091
O    3.0841840  -1.9496702   3.2576917
H    2.3048940  -2.0913419   3.7948020
H    3.7173046  -2.5907326   3.5802574
O    0.5207828  -2.0663223   4.4854034
H   -0.0577537  -1.4672621   4.9568626
H   -0.0713164  -2.6870088   4.0611182
O    0.6293403  -2.0738676  -1.3713116
H    0.9519877  -2.4877875  -2.1715742
H    0.4909317  -1.1585547  -1.6139977
O   -3.1809846  -2.1107964   4.4619087
H   -2.6038498  -1.4623202   4.8647056
H   -2.5874529  -2.7211943   4.0248895
O   -3.3489378   1.2990158   3.4633262
H   -2.8503035   0.9579989   4.2055679
H   -3.9711457   0.6030851   3.2526391
O    0.1386176   1.5729485   3.7963049
H    1.0775684   1.4055860   3.8751239
H    0.0811367   2.3796572   3.2846719
O   -4.0534674  -1.1828565   0.0336793
H   -4.7270683  -1.3668905  -0.6207248
H   -4.5209765  -1.1946563   0.8686327
O   -1.5160844  -2.5483633   0.5223927
H   -2.3501758  -2.1814264   0.2299885
H   -0.9305498  -2.4392138  -0.2266646
O   -1.4699981   0.0440689   5.5446692
H   -1.4519098   0.3052671   6.4651580
H   -0.8697634   0.6507239   5.1116110
O   -5.1354174  -0.9950479   2.6960875
H   -4.5629978  -1.4829352   3.2878247
H   -6.0149711  -1.1297273   3.0483630
O    1.8022578   1.8921108   0.6023798
H    1.7853797   0.9665519   0.8450879
H    2.5953151   2.2336138   1.0150383
O   -0.0684000   3.7844627   1.8675391
H    0.3885891   3.2082263   1.2551962
H   -0.9918848   3.7020174   1.6304111
O    4.0246166   2.9255367   2.1991396
H    3.5580736   3.6432989   2.6269321
H    4.8888812   3.2857477   2.0012864
O    2.8710786   0.9186277   4.0154974
H    3.4232023   1.4714346   3.4628536
H    3.0869608   0.0244124   3.7516314
O    0.1043442   0.7512210  -1.6291474
H    0.7775046   1.2504122  -1.1670711
H   -0.6693655   0.8174741  -1.0698307
O   -1.2723818  -3.8297242   3.0470140
H   -1.3176372  -4.7811856   2.9546869
H   -1.3383687  -3.4986804   2.1515214
O   -2.9340269   3.3380017   1.5230012
H   -3.1661879   2.8258090   2.2973468
H   -3.6108652   4.0124949   1.4700845
O    2.1701533   4.6956965   3.4788668
H    1.3760737   4.6290435   2.9489175
H    2.1556642   5.5893790   3.8208799
O    1.4258018  -0.9420610   1.1604764
H    2.0115620  -1.4368244   1.7331416
H    1.3245306  -1.4949626   0.3859474
O   -0.6898157  -0.1682749   2.1945029
H    0.0782261  -0.6095311   1.7851249
H   -0.4080747   0.5184008   2.8279728
H   -1.2901848   0.1982020   1.5181618
64
   Energy =    -1174.071172      kJ/mol
O   -2.5700682   0.7572218  -0.5879756
H   -2.4329689   1.3007342  -1.3636362
H   -3.1233689   0.0386887  -0.8936222
O    3.0353957  -1.8751269  -1.1267769
H    3.4013129  -1.7096495  -0.2581153
H    2.4587260  -2.6289748  -1.0042352
O    0.8480753  -3.8542190  -1.1035247
H    0.7860623  -4.7464466  -1.4440181
H    0.1890713  -3.3639743  -1.5946715
O   -1.4727128   2.5833446  -2.5698778
H   -1.7947876   3.4194584  -2.9060814
H   -0.9377493   2.8197430  -1.8123945
O   -0.1692267  -2.3387939   1.1215902
H    0.1886540  -2.9663839   0.4939729
H    0.3856261  -2.4312750   1.8958233
O   -3.0330102  -0.0409828   3.9837992
H   -2.2409376  -0.2217425   4.4895642
H   -3.7358318  -0.0347804   4.6333025
O   -0.3580865  -0.4493067   5.0689802
H    0.0465401  -0.2214069   5.9057539
H    0.0538721   0.1381755   4.4357298
O   -3.8672811  -1.7662484  -1.1230683
H   -3.6988876  -1.8817438  -0.1881053
H   -4.7107821  -2.1940191  -1.2692519
O   -0.5656822   0.1998581  -3.9005402
H   -0.8919083   1.0554170  -3.6222477
H   -0.4969512   0.2677400  -4.8526533
O    3.9085147  -1.2780427   4.1027242
H    3.6009691  -0.4722916   4.5174918
H    4.4806943  -1.6804322   4.7558279
O   -2.9454320  -1.7155562   1.5611063
H   -2.0413898  -2.0287148   1.5389554
H   -3.0121713  -1.2342904   2.3855942
O    2.4409688   1.4191900   0.6979350
H    3.1332677   0.8040207   0.9390577
H    2.1602673   1.1351639  -0.1717702
O    0.6846768   1.3558412   3.0070262
H    1.2400302   1.2944130   2.2300703
H   -0.1893307   1.5390818   2.6629547
O    4.3130854  -0.7681491   1.2874383
H    4.2611494  -0.9768949   2.2199505
H    5.2506186  -0.6936694   1.1104199
O    1.2540756  -2.5239385   3.5420450
H    2.1416555  -2.1999266   3.6939317
H    0.7027060  -1.9886277   4.1123828
O   -0.1120997   3.0814709  -0.0706669
H    0.7680653   2.8519174   0.2267654
H   -0.6728986   2.9101109   0.6856344
O   -1.1146620  -2.0032234  -2.0828028
H   -1.0497988  -1.3476121  -2.7769338
H   -2.0459219  -2.0290394  -1.8638512
O   -2.0105583   1.8703826   2.0030379
H   -2.4523335   1.3755219   2.6928195
H   -2.3434222   1.4949848   1.1880966
O    2.6717857   1.1285834   5.1330669
H    3.0559097   1.9410700   5.4619522
H    2.0881960   1.4077272   4.4278343
O    1.3340918   0.2932691  -1.7320446
H    0.8649130   0.2083236  -2.5618077
H    1.8989642  -0.4784028  -1.6960889
O   -0.3092491  -0.0841151   0.1128172
H   -1.2146520   0.1542124  -0.1621940
H   -0.2771682  -0.9862874   0.4832785
H    0.3235887   0.0198379  -0.6226389
64
   Energy =    -1173.941046      kJ/mol
O   -2.3058996   2.2627337   0.9074050
H   -2.2810095   3.1079167   1.3556209
H   -2.9917660   1.7718277   1.3595663
O    2.7923749  -1.6573424  -0.7199182
H    3.3945132  -2.1211084  -1.3014694
H    2.6268024  -2.2729305  -0.0061338
O    2.1802200  -3.2159659   1.5933737
H    1.2305437  -3.2801253   1.6926191
H    2.4609150  -2.6658523   2.3244254
O   -2.0017019  -0.4269391  -2.2232763
H   -1.9974587   0.5290120  -2.2678947
H   -2.4127091  -0.7032135  -3.0421761
O    0.0184760  -0.5712485   3.0594967
H   -0.2204910  -1.4361136   2.7266988
H    0.9415790  -0.6530662   3.2983231
O   -0.7567655   3.0061136   3.9743195
H   -1.2120245   2.2062265   4.2365620
H    0.1249602   2.7150049   3.7426586
O    1.9425680   2.3321064   3.1461338
H    2.2845475   1.7517047   2.4664021
H    2.2621422   3.2006825   2.9026196
O   -4.0635649   0.4383571   2.2420550
H   -3.6288998   0.4093899   3.0941574
H   -4.9977857   0.4213179   2.4489184
O   -2.1863811  -1.0578090   0.5899856
H   -2.9270331  -0.6322246   1.0214526
H   -2.3024655  -0.8572839  -0.3385429
O    2.8536168  -1.0140528   3.5117850
H    3.3789203  -0.7631894   4.2713737
H    3.1486296  -0.4303796   2.8131117
O   -2.2717437   0.4526257   4.5257640
H   -2.3090847   0.1573045   5.4352926
H   -1.5113782   0.0021920   4.1586060
O    1.2554591   2.8179586  -1.2766778
H    2.1554614   2.9588541  -0.9834277
H    1.1380257   1.8688158  -1.2422039
O    0.4895428   5.0664885   0.4797276
H    0.5585597   4.2853191  -0.0687816
H   -0.3371654   4.9572923   0.9492816
O    3.9210117   3.1306953  -0.0308574
H    3.7136675   3.7933989   0.6276892
H    4.7087413   3.4604164  -0.4628496
O    3.1777188   0.5842399   1.1333151
H    3.5400156   1.3474634   0.6837795
H    3.1311343  -0.0919995   0.4577550
O   -1.7072915   2.4247008  -1.9520861
H   -0.8070922   2.7492533  -1.9646619
H   -1.9715533   2.4866883  -1.0343855
O   -0.7460858  -3.1239867   1.9172619
H   -1.3192973  -2.5983573   1.3595938
H   -1.2510161  -3.9158951   2.1010492
O   -1.9405046   4.8167573   2.1411432
H   -2.3485729   5.5952273   2.5197144
H   -1.5423854   4.3682164   2.8869069
O    2.8919943   4.9019074   2.0349631
H    3.1265104   5.7364180   2.4404820
H    2.0687428   5.0793587   1.5804093
O    0.5610567   0.0376800  -0.9896659
H    1.2086571  -0.6667937  -1.0031515
H   -0.1783489  -0.3069473  -1.4900284
O   -0.1100299   1.0831794   1.1529281
H   -0.0813895   0.4492041   1.8941708
H    0.1240934   0.6527701   0.3090562
H   -0.9787026   1.5241556   1.0969513
64
   Energy =    -1173.573513      kJ/mol
O    0.7294312  -3.0705796  -1.0888082
H    0.2870298  -3.7308948  -0.5557829
H    0.4296543  -3.2428050  -1.9811778
O   -3.4154815   1.5133875   0.1389180
H   -4.3103645   1.8286856   0.2639086
H   -3.3015803   1.4859014  -0.8108832
O   -2.6334229   1.2079812  -2.6487790
H   -2.5523294   0.2550306  -2.6147162
H   -3.0322554   1.3842236  -3.5006725
O   -0.4955297  -4.5903779   1.0595921
H    0.0830133  -4.0124407   1.5567117
H   -0.3442307  -5.4588913   1.4319419
O    0.2052979   1.1548117  -1.9321771
H   -0.6941370   1.2993568  -2.2253916
H    0.4758854   1.9962739  -1.5653323
O    4.5843130  -0.8858630  -2.3849953
H    5.4367511  -0.9078951  -2.8194089
H    4.4819188   0.0232582  -2.1041657
O    3.5771266   1.6561192  -1.4607811
H    4.0150050   2.4865385  -1.2749921
H    3.2886501   1.3405413  -0.6046017
O   -0.1698307  -2.9095010  -3.8241420
H   -0.0923790  -3.3344317  -4.6781247
H    0.5033625  -2.2293658  -3.8329941
O   -2.8008161  -3.1321919   0.1988298
H   -3.6227594  -3.5942912   0.3623067
H   -2.1251127  -3.7162164   0.5426199
O    0.7915399   3.6842550  -0.6813467
H    0.9197612   4.5689688  -1.0229487
H    1.4385364   3.6016935   0.0189606
O    1.7417840  -0.8980255  -3.2679198
H    1.4052618  -0.0614235  -2.9474494
H    2.6775347  -0.8718880  -3.0690765
O    0.5248804   0.0983410   2.7706649
H   -0.3258139  -0.0231145   2.3494535
H    0.4743261   0.9682480   3.1663382
O    2.8988651   0.4102430   1.1007615
H    2.1041474   0.3024885   1.6229340
H    3.0708021  -0.4607841   0.7435490
O    2.5777077   3.3068203   1.5547233
H    2.0064439   3.3417988   2.3217210
H    2.8386102   2.3882113   1.4919654
O   -1.2958149   3.1434280   1.3566855
H   -0.6897210   3.3490296   0.6451875
H   -2.0109475   2.6693476   0.9327935
O    1.3108093  -2.6909046   2.1856201
H    1.1173230  -1.8170404   2.5244058
H    2.1004620  -2.5738442   1.6577975
O   -2.0902979  -1.5197296  -2.1353523
H   -2.3726985  -2.1518134  -1.4746170
H   -1.5584787  -2.0314207  -2.7446075
O    3.2987752  -2.2244229  -0.0988560
H    2.5187574  -2.5601993  -0.5400789
H    3.8618350  -1.9165802  -0.8088192
O    0.4302692   2.9167294   3.6294061
H    0.1539190   3.3980153   4.4090507
H   -0.2502850   3.0987787   2.9816752
O   -1.7587508  -0.6134922   1.1277371
H   -2.2165922  -1.4334138   0.9434519
H   -2.3625456   0.0690358   0.8354382
O    0.2856919  -0.7306043  -0.3053735
H    0.2744499  -0.0353041  -0.9899295
H   -0.5272590  -0.7102864   0.2339627
H    0.4287006  -1.6124032  -0.6980120
64
   Energy =    -1173.450392      kJ/mol
O    0.4393881  -1.6333967  -2.4517128
H   -0.0635452  -1.7699743  -3.2543684
H    0.0790777  -2.2677315  -1.8323204
O   -2.5771873   3.2676740  -0.2210711
H   -2.8969448   3.2312663  -1.1223373
H   -1.9421436   3.9836145  -0.2208658
O   -3.4181567   2.6504447  -2.9731296
H   -3.3713125   1.6953619  -2.9347415
H   -4.2018814   2.8312565  -3.4917181
O   -0.4723765  -3.2014538  -0.1662512
H    0.2081005  -2.6656081   0.2407765
H   -0.2742907  -4.0945169   0.1149099
O   -0.5316920   2.4685790  -3.2777330
H   -1.4863108   2.5350028  -3.2658130
H   -0.2273395   3.3621043  -3.1201471
O    3.6592912   1.2073737  -4.0840647
H    4.4446980   1.3918662  -4.5987975
H    3.4688907   2.0302777  -3.6341446
O    2.8487450   3.5332373  -2.6472249
H    3.2757749   3.7418308  -1.8165713
H    2.0955401   4.1224561  -2.6840357
O   -1.1182196  -1.4625501  -4.8719492
H   -0.4625081  -0.7965728  -5.0777838
H   -1.2629399  -1.9202612  -5.6998428
O   -2.8272871  -1.5697087  -0.3096910
H   -2.1313179  -2.2131655  -0.1776248
H   -3.6010516  -1.9686717   0.0877613
O    0.3886136   5.1215295  -2.7200413
H    0.3400990   5.9457301  -3.2039741
H    0.1004730   5.3457540  -1.8354229
O    0.8873467   0.5580755  -4.8841045
H    0.4436091   1.3126196  -4.4973082
H    1.8182879   0.7294648  -4.7433016
O    1.1732638   1.4612450   1.5967816
H    1.2567512   2.4105435   1.6846079
H    0.2861594   1.3285689   1.2631739
O    3.7179635   1.2833287   0.1357540
H    3.5787947   0.6935203  -0.6049277
H    2.8704149   1.3154539   0.5790152
O    4.1373391   4.0949025  -0.0041804
H    4.1655514   3.1405158   0.0606374
H    5.0505624   4.3679736   0.0812983
O   -0.5077747   5.3835877   0.0154431
H    0.2033984   5.0843167   0.5815889
H   -0.8669795   6.1478820   0.4656402
O    1.5580310  -1.3914908   0.6409868
H    2.2350662  -1.2376542  -0.0176549
H    1.4957391  -0.5643625   1.1183020
O   -2.5891526  -0.0516746  -2.7705804
H   -2.2303905  -0.5762858  -3.4860691
H   -2.7285234  -0.6781140  -2.0606503
O    3.1311629  -0.7279979  -1.9603587
H    2.3092222  -1.1207974  -2.2535707
H    3.4036338  -0.1705080  -2.6889298
O    1.7192859   4.3819583   1.6194890
H    2.5443267   4.3649573   1.1348553
H    1.9574969   4.7091321   2.4867053
O   -1.3124112   0.8026935   0.3255172
H   -1.8464416   1.5811625   0.1685178
H   -1.9212277   0.0707980   0.2279335
O    0.2343221   0.7344780  -1.6391766
H   -0.3639132   0.7493799  -0.8684120
H    0.3047927  -0.1628825  -2.0159573
H   -0.0418760   1.3820145  -2.3148960
64
   Energy =    -1173.273471      kJ/mol
O    0.9288165   1.3164814   3.3354657
H    0.7483100   2.0750579   3.8902904
H    0.2212715   0.7025811   3.5313168
O    0.7128254   4.3601333  -2.2312113
H   -0.0416843   4.0914153  -2.7550023
H    0.3502813   4.9583010  -1.5780586
O   -0.1635399   5.8681754   0.1381051
H   -0.2026760   6.8043059   0.3329879
H    0.4861174   5.5229600   0.7501696
O    3.2143095   0.4836321   1.8072734
H    2.8797825  -0.2595928   1.3057162
H    2.5342196   0.6597247   2.4571352
O   -1.6233415   3.4490226   0.7166201
H   -1.2578142   4.3037807   0.4893985
H   -2.1180878   3.1860752  -0.0592252
O   -3.6167668   0.6616056   3.9906104
H   -4.4057100   0.5599062   4.5226604
H   -3.9399037   0.7207205   3.0917560
O   -4.0024051   0.8977158   1.1615847
H   -3.1841918   0.4936337   0.8733209
H   -4.1264386   1.6377688   0.5676247
O    0.5419221   3.8981663   4.5873563
H    0.5554131   4.3386102   5.4368729
H   -0.3878261   3.8029416   4.3815610
O    4.0288074   3.1067129   1.0868885
H    4.9725045   3.2636561   1.1124995
H    3.9278500   2.2036623   1.3871527
O   -3.1512900   2.5062814  -1.4974521
H   -2.7316579   2.8675034  -2.2780152
H   -3.2178102   1.5679952  -1.6736490
O   -1.9926648   3.1219250   3.5879192
H   -2.0056464   3.2218094   2.6362334
H   -2.5737930   2.3810754   3.7590423
O    0.4601943  -0.0274536  -1.5573946
H    1.0064446   0.7510874  -1.4509250
H    0.0077208   0.1092745  -2.3895150
O   -1.6506368  -0.6808725   0.3814905
H   -1.3354462  -0.8238198   1.2737193
H   -0.8628961  -0.4725415  -0.1204199
O   -3.2624701  -0.4134937  -2.0368205
H   -2.8250037  -0.6737405  -1.2264218
H   -4.1021076  -0.8721119  -2.0138091
O   -1.4974882   3.2837186  -3.8408617
H   -1.7112365   3.6853512  -4.6827965
H   -1.3392043   2.3628970  -4.0479491
O    1.8682848  -1.6756754   0.3624462
H    2.2991177  -2.4563111   0.0148226
H    1.4850342  -1.2516376  -0.4051229
O    1.4953068   4.3061739   1.8660922
H    1.3275218   4.2508827   2.8066465
H    2.3997759   4.0098436   1.7662161
O   -1.1391383  -0.6845997   3.3288731
H   -1.0296479  -1.5201404   3.7824531
H   -1.9796866  -0.3505714   3.6415310
O   -1.2350103   0.3508795  -3.9476322
H   -1.1431074  -0.2332040  -4.7001291
H   -1.9744163  -0.0061738  -3.4560603
O    1.9750294   2.2885989  -0.7974920
H    1.6501865   3.0500769  -1.2775750
H    2.7519165   2.6079883  -0.3389202
O    0.2476073   1.8115846   0.9496467
H    0.5472372   1.7102735   1.8727629
H   -0.4678132   2.4714656   0.8795310
H    0.9915336   2.0309605   0.3575035
64
   Energy =    -1173.189379      kJ/mol
O   -3.1958366  -1.9223479  -3.3315270
H   -3.4938118  -1.4820688  -2.5357781
H   -3.9142707  -1.8061953  -3.9529868
O    0.3262114  -3.8853650   3.5446786
H    0.5619886  -3.0206611   3.8801596
H   -0.6257383  -3.9257213   3.6342024
O   -2.5957593  -4.2949371   3.2146851
H   -2.5198347  -4.8517818   2.4400815
H   -3.2601492  -4.7236541   3.7537945
O    0.3910382  -5.2733008  -2.9264217
H    0.6806895  -5.5741451  -3.7874944
H    0.7959483  -4.4121577  -2.8247769
O   -2.4747778  -1.9837240   1.5024058
H   -1.9397382  -1.3482551   1.9775512
H   -2.6267911  -2.6877539   2.1325527
O   -1.9743782   1.8262023  -1.3180501
H   -2.3588054   2.5891906  -1.7492296
H   -1.6761424   2.1550354  -0.4702438
O   -1.1448989   2.6766523   1.3449431
H   -1.0605917   1.8771887   1.8641747
H   -1.6701302   3.2621493   1.8900822
O   -2.0858591  -4.1362885  -1.9247036
H   -2.4904234  -3.4958058  -2.5094778
H   -1.3830168  -4.5252711  -2.4448541
O    0.3685115  -6.6803145  -0.3762973
H    0.4426375  -6.3595696  -1.2748958
H    0.7765517  -7.5457347  -0.3963528
O   -0.6301291  -0.0290689   2.5265064
H   -0.1634050  -0.0802430   1.6925993
H    0.0052024  -0.3305846   3.1755777
O   -3.6096635  -0.5879748  -0.8363221
H   -3.3268446  -0.9996146  -0.0199782
H   -3.1102947   0.2272855  -0.8791327
O    2.6949490  -1.9760312   0.0798564
H    2.2391161  -2.7443889   0.4229219
H    3.1048602  -1.5779915   0.8475728
O    0.5901450   0.0129100  -0.0649025
H    0.1339573  -0.1079556  -0.8974502
H    1.2812794  -0.6490061  -0.0720772
O    2.2289734   1.8874399   1.5120595
H    1.8697025   2.7536220   1.7031202
H    1.6178471   1.5085177   0.8805582
O    1.3667002  -1.2343862   4.2975140
H    1.5764900  -1.0253424   5.2075361
H    2.1645418  -1.0231481   3.8130776
O    1.2772734  -2.6041355  -2.4781820
H    0.7533527  -1.8200237  -2.6410538
H    1.8773573  -2.3500467  -1.7773329
O   -2.1778808  -5.5689414   0.6836914
H   -1.4171887  -6.0930657   0.4337065
H   -2.5098401  -5.2189907  -0.1428609
O   -0.6720147  -0.3742439  -2.7229890
H   -1.4132616  -0.9066750  -3.0109497
H   -1.0635940   0.4571063  -2.4558303
O    3.5469839  -0.4580403   2.4807084
H    3.2199038   0.3947614   2.1950528
H    4.4758689  -0.3112446   2.6581201
O    0.9814138  -4.1515131   0.8261573
H    0.7785797  -4.1673813   1.7612818
H    0.8818660  -5.0605145   0.5439202
O   -0.8469953  -2.8025960  -0.2078170
H   -1.4718560  -2.4859534   0.4715004
H   -0.1369321  -3.3425245   0.1877498
H   -1.3097000  -3.2891406  -0.9158878
64
   Energy =    -1172.987170      kJ/mol
O   -2.7894735   2.0148934   0.4378686
H   -3.1029777   1.1189389   0.3160828
H   -2.7705800   2.1351963   1.3870901
O    2.8698145  -2.6323159  -0.2502402
H    2.0666385  -3.1377469  -0.3739299
H    3.5472376  -3.1482139  -0.6870450
O    0.2154454  -3.7840189  -0.4621590
H   -0.1296859  -4.6047467  -0.8130742
H   -0.2751930  -3.1022281  -0.9207290
O   -0.2279958   2.5144424  -0.7050852
H    0.1470819   3.2540182  -0.2273871
H   -1.1017422   2.4053794  -0.3302203
O   -0.4519833  -2.3751786   1.9921944
H    0.1428746  -2.6346219   2.6955325
H   -0.2568333  -2.9810917   1.2776056
O   -2.5728615   0.5935280   5.1325883
H   -1.6720027   0.3209409   5.3057957
H   -3.0402972   0.4072133   5.9466166
O    0.2803661  -0.1574045   5.0597086
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H    0.5632338  -1.0477037   4.8518519
O   -3.5743528  -0.8151431  -0.1228829
H   -3.4557032  -0.9687988   0.8142208
H   -4.4876856  -1.0470028  -0.2899625
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H    0.1560718   1.0766404  -3.7037691
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H    1.9537183  -2.4482910   3.7603981
H    1.6945580  -3.5085358   4.8087497
O   -2.8921569  -0.9751820   2.6369992
H   -2.8212418  -0.5128080   3.4718840
H   -2.1027111  -1.5144135   2.5939180
O    2.7324870   2.2238615   1.2374838
H    3.3725055   1.8055070   1.8129897
H    2.5228889   1.5550027   0.5859105
O    0.2752093   1.5873150   2.7628692
H   -0.4497914   2.2099741   2.8130782
H    0.9868323   2.0805000   2.3551775
O    4.4620086   0.8281738   3.1139364
H    5.4041111   0.9368349   3.2423378
H    4.0838885   0.9711721   3.9813625
O    2.6721881  -1.3366923   2.3706678
H    2.9045204  -1.7244204   1.5271395
H    3.3590799  -0.6908806   2.5348575
O    1.0173614   4.4890154   1.0875912
H    1.3402027   5.3655209   0.8793533
H    1.8000701   3.9383713   1.0845127
O   -1.1411119  -1.5565352  -1.5343120
H   -0.8358073  -0.7996916  -2.0341401
H   -1.9708102  -1.2720383  -1.1515410
O   -2.3011443   2.7655258   3.2250507
H   -2.6848273   3.5993694   3.4958708
H   -2.5217877   2.1593904   3.9319931
O    3.0221734   1.0953790   5.5604900
H    3.0823103   1.5372285   6.4072508
H    2.1355567   0.7357191   5.5403226
O    1.8679606   0.0276296  -0.5652116
H    1.4593808   0.2101854  -1.4111355
H    2.2327168  -0.8520247  -0.6601459
O   -0.1338014  -0.1104115   0.9714625
H    0.5942899  -0.0827286   0.3223844
H   -0.2208105  -0.9973013   1.3690069
H   -0.0244184   0.5759386   1.6564039
