25
   Energy =     -535.3883672794  kJ/mol
O    0.3866584  -2.9573724   0.7973593
H    0.9130827  -3.1353150   1.5765032
H    0.9909310  -2.5272870   0.1926012
O    1.9425516  -2.3091346   3.2176172
H    2.6709384  -1.8208213   2.8344018
H    2.3292776  -2.7742262   3.9592263
O    3.3942490  -0.5191571   1.7274446
H    3.1603044  -0.7248011   0.8225514
H    4.3417538  -0.3863840   1.7060639
O    0.0390097   0.7841022  -0.1228269
H   -0.3793957   1.3865817  -0.7374867
H   -0.6787759   0.2483318   0.2141970
O   -1.3838275  -1.1263340   1.3826550
H   -2.3057821  -1.3755871   1.4436784
H   -0.9360071  -1.9277185   1.1123014
O    1.3953197   1.4496720   2.3142506
H    2.2407302   1.0383854   2.1354333
H    0.9786470   1.5246393   1.4559878
O    2.0426353  -1.0853695  -0.6024411
H    2.3849526  -1.2108005  -1.4872784
H    1.3980510  -0.3836704  -0.6917759
O    0.1309387  -0.4516230   3.3606414
H    0.5814626   0.3636771   3.0699533
H   -0.5789378  -0.7046704   2.7407802
H    0.7661465  -1.1811410   3.4890945
25
   Energy =     -535.1626698555  kJ/mol
O   -3.2585691   2.6201873  -1.0855457
H   -2.8300216   1.8244347  -1.4001505
H   -3.5903836   2.3873137  -0.2186430
O   -1.4711411   0.0164040   1.3178045
H   -2.2361788   0.5246604   1.5865870
H   -1.5790357  -0.8285025   1.7540877
O    0.5702329   1.8479237   1.7428266
H    0.0151315   1.0683640   1.7434455
H    1.3149313   1.6126365   2.2959227
O   -1.3906536   0.4978905  -1.4582759
H   -1.4214404  -0.2072710  -2.1045350
H   -1.4216173   0.0502097  -0.6130100
O   -1.2383338   3.8665092   2.0655991
H   -0.4905127   3.2806211   2.1811416
H   -1.0790923   4.5828296   2.6799105
O   -3.3564156   2.0013104   1.7455216
H   -2.8396724   2.7259604   2.0972461
H   -4.1382986   1.9744724   2.2966930
O    0.6331486   2.4733026  -1.0841294
H    0.9207302   2.2149135  -0.2086963
H    0.1478389   1.7158315  -1.4105696
O   -1.2537847   4.0658503  -0.5690191
H   -1.2432847   4.2216833   0.3942002
H   -0.4668030   3.5652222  -0.8557539
H   -2.0770649   3.6221202  -0.8474056
25
   Energy =     -533.0867807509  kJ/mol
O   -2.8078646   4.4609974  -0.7850010
H   -2.2789729   4.2523539  -0.0152006
H   -2.5070116   5.3284699  -1.0548716
O   -1.7590116   2.8156231   1.1450105
H   -1.0183541   2.7874267   1.7503886
H   -2.5072011   2.5277394   1.6676831
O   -6.0704693   1.6047494  -1.7689954
H   -6.3753154   1.8280663  -2.6482278
H   -5.9254184   2.4496153  -1.3435390
O   -4.0972362  -0.5256340   1.0786339
H   -4.3601613   0.2672305   1.5456324
H   -4.7239307  -1.1906079   1.3630893
O   -1.9755343   1.7591489  -1.4716286
H   -1.6920976   1.8820212  -0.5658597
H   -2.2341973   2.6333198  -1.7627814
O   -5.3359605   3.6957028  -0.0790947
H   -5.9560450   4.4062744   0.0834922
H   -4.5350763   4.1362950  -0.3624926
O   -4.3433207   2.1066168   2.0051898
H   -4.6887749   2.3213630   2.8714442
H   -4.8328461   2.6692062   1.4054320
O   -3.9643420   0.1905599  -1.3796403
H   -4.7785146   0.6779215  -1.6072084
H   -3.1746541   0.7559852  -1.4738369
H   -4.0200234  -0.1944071  -0.4847182
25
   Energy =     -531.7848427209  kJ/mol
O    0.8805276  -3.5699516  -1.9506972
H    0.2854019  -4.2842789  -2.1774419
H    1.6468543  -4.0053162  -1.5777999
O    0.2514433   0.5574454  -2.1717310
H    0.1281394   0.0130921  -1.3943464
H   -0.1072093   1.4102337  -1.9268400
O    2.9659449  -2.1637162  -3.4080463
H    3.4286465  -2.6331581  -2.7142288
H    2.0892652  -2.5474461  -3.4139818
O    4.0150516   0.6544614  -0.5881707
H    4.9653945   0.7664271  -0.5753895
H    3.8550135  -0.1023028  -0.0246576
O    0.3816276  -1.4874369  -0.2340756
H   -0.3612438  -1.6207889   0.3543211
H    0.3776546  -2.2564876  -0.8036338
O    2.9993703  -1.6057972   0.7331779
H    3.0769676  -1.6578793   1.6856050
H    2.0597955  -1.5191096   0.5733788
O    3.4846103  -3.6836609  -1.0740666
H    4.1536715  -4.3468270  -0.9054868
H    3.5131827  -3.1133619  -0.3060862
O    2.7278220   0.2799546  -2.7796090
H    3.2720078   0.4746138  -1.9933805
H    2.8515482  -0.6410840  -3.0772082
H    1.7860222   0.4762866  -2.6163529
25
   Energy =     -530.9607887489  kJ/mol
O    2.1044554   1.6121545   0.8561508
H    1.9866460   2.5193282   1.1372344
H    1.2740581   1.3798175   0.4410470
O   -0.0948047   1.3239265  -0.9674757
H   -0.8444484   0.7312672  -0.9160897
H    0.3845743   1.0376212  -1.7446991
O    3.9011554   4.3093795  -1.1211363
H    4.6895344   4.8080791  -1.3346979
H    4.2043612   3.4055732  -1.0371625
O    1.8742332   4.4726462   0.9562437
H    1.8547720   5.0476333   1.7210067
H    2.6806714   4.7093464   0.4985520
O   -0.0380174   4.1620576  -1.1245540
H    0.3871106   4.3978018  -0.3002105
H   -0.3254774   3.2582910  -0.9963979
O    2.0490269   1.3476113  -2.9306372
H    2.2268953   0.8700338  -3.7406580
H    2.8221447   1.1952488  -2.3875665
O    3.9395071   1.5980825  -0.9990978
H    3.3743587   1.4847593  -0.2351499
H    4.6884311   1.0266774  -0.8303961
O    1.8760040   3.9314835  -2.7062646
H    2.6882024   4.2107034  -2.2430631
H    1.9296167   2.9976371  -2.9841894
H    1.0832266   4.0941618  -2.1610809
25
   Energy =     -530.0762720881  kJ/mol
O    2.1473314  -1.8733727  -5.1910548
H    1.2072230  -2.0494767  -5.1588864
H    2.5315854  -2.6823720  -5.5282793
O    0.4388766  -1.9306277  -1.6673573
H    0.0233367  -1.1199483  -1.3741394
H   -0.0591381  -2.1886900  -2.4427517
O   -1.4672486   0.5319023  -4.1062619
H   -1.3245520   0.7327528  -3.1815198
H   -2.3559657   0.8391249  -4.2841593
O   -0.3833960   0.8336561  -1.5648082
H   -0.7438976   1.3069122  -0.8151960
H    0.4490399   1.2696152  -1.7460301
O   -0.5477767  -2.1038975  -4.3415921
H   -1.0024050  -1.2646265  -4.4107921
H   -1.1770567  -2.7454932  -4.6705495
O    0.9736617   1.4519060  -5.1264687
H    0.0336191   1.3161817  -5.0092075
H    1.0403957   2.0162528  -5.8964755
O    2.1081188   1.4572734  -2.7479804
H    2.7960624   2.0937950  -2.5545246
H    1.8348393   1.6634968  -3.6416479
O    2.5479449  -1.1208873  -2.7881475
H    1.8263932  -1.5058743  -2.2558564
H    2.5208369  -1.4440034  -3.7084989
H    2.5322150  -0.1458071  -2.7541367
25
   Energy =     -530.0496687036  kJ/mol
O    5.4623329   2.1010061  -3.5675461
H    6.2162431   2.4966735  -4.0044878
H    4.8135112   1.9898419  -4.2621857
O    1.5859740  -0.0622124   0.4739773
H    0.9139267  -0.0622158  -0.2073477
H    1.3422225  -0.7853866   1.0514334
O    1.6436703   2.7505785  -2.7218687
H    2.4010929   2.8665443  -2.1485326
H    1.2049034   3.6010395  -2.7147399
O    2.7585588  -0.7981102  -3.1949088
H    2.9737403  -0.1722472  -3.8861712
H    1.8272394  -0.6575532  -3.0253826
O    0.3856412   0.3104480  -2.0227963
H   -0.5401045   0.2216301  -2.2485342
H    0.5959942   1.2215034  -2.2267101
O    3.0433345   1.5162648  -4.8277216
H    2.4252143   2.0855024  -4.3697399
H    2.7824772   1.5692015  -5.7469617
O    4.1041200   2.5175909  -1.3702324
H    4.4779459   3.0450555  -0.6646216
H    4.7467512   2.5725996  -2.0772335
O    3.6850019  -0.0333832  -0.9786640
H    2.9688555  -0.1320967  -0.3232437
H    3.4287247  -0.4072373  -1.8428056
H    3.9618903   0.8984461  -1.0635908
25
   Energy =     -529.9519192118  kJ/mol
O   -2.3641179   1.9566468   1.5292831
H   -1.8036216   1.4473662   0.9441947
H   -3.1372731   1.4077461   1.6588603
O    1.7173063   2.7124072   0.2044462
H    2.4622045   2.3421750   0.6776333
H    1.1300464   1.9701527   0.0628997
O    1.2472405   4.2563959  -2.1368498
H    1.8182842   3.7687381  -1.5435959
H    1.8421820   4.6417360  -2.7798187
O   -0.6306033   2.9718096   3.4817841
H   -1.3837224   2.5345456   3.0849681
H   -0.9666167   3.3304640   4.3029499
O   -1.9657281   4.4185357   0.1054516
H   -2.4324007   3.6843553   0.5042586
H   -1.7860778   4.1309781  -0.7894717
O   -1.1382367   3.0323485  -2.2124554
H   -0.3217788   3.4688138  -2.4548309
H   -1.6305501   2.9726696  -3.0309401
O   -0.4562082   1.1257215  -0.3977242
H   -0.7434471   1.6118784  -1.1703797
H   -0.3691298   0.2223407  -0.7013224
O    0.1374390   4.3708740   1.4905622
H    0.8109957   3.8419533   1.0228551
H   -0.6524731   4.5103636   0.9348940
H   -0.0984133   3.9671948   2.3470682
25
   Energy =     -529.1256652572  kJ/mol
O   -1.4755439  -3.1104305  -2.4517882
H   -0.8195638  -3.5048064  -3.0262524
H   -0.9654703  -2.6568017  -1.7810445
O   -0.3044868   0.7283941  -1.8111503
H    0.0789304   1.5646110  -1.5473629
H   -1.1642939   0.9588746  -2.1625213
O   -3.3958531   1.5219302   0.0372492
H   -3.4913435   1.4914373  -0.9144876
H   -4.1968943   1.9453420   0.3453186
O   -0.6033644  -1.4302436  -0.3275251
H    0.1143133  -1.6257982   0.2745949
H   -0.3362396  -0.6219591  -0.7647570
O   -4.6490907  -2.2980115  -0.5148263
H   -4.7102072  -3.2352625  -0.3313147
H   -4.4256259  -2.2495412  -1.4441085
O   -3.6625595  -1.6826454  -3.0286950
H   -4.1257627  -1.9486446  -3.8227595
H   -2.8553856  -2.1966801  -3.0381809
O   -3.0046680   0.9852994  -2.6355437
H   -3.2796214   0.1062789  -2.8954957
H   -3.2334706   1.5388228  -3.3819433
O   -2.9186509  -0.8928587   0.7042386
H   -3.1205976   0.0485275   0.5455085
H   -3.5907900  -1.4728206   0.2991968
H   -2.0215081  -1.1200450   0.3948736
25
   Energy =     -529.0406757464  kJ/mol
O    2.9205966  -0.8775001  -2.8996421
H    2.0663585  -1.2442117  -3.1269110
H    2.8356996   0.0584365  -3.0803805
O   -0.1418402  -0.1443191  -1.2977487
H   -0.1949259  -0.8641457  -1.9261457
H   -1.0273883   0.2176196  -1.2721323
O    1.0245706  -4.4617074  -1.5631084
H    0.5460225  -4.3098564  -0.7483788
H    0.7145522  -5.3141656  -1.8681573
O    1.1666854  -1.0849950   0.8117021
H    1.2217451  -0.4863584   1.5563186
H    0.6105534  -0.6306225   0.1791564
O   -0.1524746  -3.6207324   0.7010915
H   -0.2811084  -4.1370455   1.4965319
H    0.2658734  -2.8147793   1.0032102
O    3.5726144  -4.1213027  -0.5180385
H    4.3175640  -4.5246737  -0.9632274
H    2.8066158  -4.4409626  -0.9943945
O    0.4780387  -2.2004878  -3.0746780
H    0.5918265  -3.0546646  -2.6584020
H    0.0395943  -2.3937894  -3.9030814
O    3.3500982  -1.5847066  -0.4973872
H    3.5132504  -2.5466031  -0.4794412
H    3.2434757  -1.2602017  -1.4114516
H    2.5827982  -1.3448898   0.0557169
25
   Energy =     -527.5923382196  kJ/mol
O   -3.1242310  -0.9417991   1.1979517
H   -2.3014029  -0.4546788   1.2369246
H   -3.2173057  -1.3257028   2.0696204
O   -4.8534942   0.5821831  -0.3565313
H   -5.4139999   1.2498342   0.0383442
H   -4.4496138   0.1369218   0.3880989
O   -2.3943513   1.1971517  -1.6947228
H   -3.2595519   1.2128762  -1.2860274
H   -1.7818140   1.1882627  -0.9594880
O   -0.8686564   0.7299415   0.7613699
H   -0.0065800   0.3330967   0.6381234
H   -0.7049527   1.4915263   1.3172844
O   -3.2873198  -2.6374180  -1.1370500
H   -3.1527178  -2.2278219  -0.2826703
H   -4.2288268  -2.5646565  -1.2923609
O   -5.8021872  -1.5518256  -1.9406778
H   -6.7009734  -1.8454086  -1.7928820
H   -5.7207348  -0.7552284  -1.4166076
O   -4.6072141  -0.8318699  -4.3824011
H   -5.2608126  -1.1655742  -3.7681522
H   -4.7667956  -1.3188846  -5.1906100
O   -2.5009747  -1.0228186  -2.9390362
H   -3.2013327  -0.9779301  -3.6170254
H   -2.3630573  -0.1554284  -2.5138320
H   -2.6910100  -1.7153128  -2.2783365
25
   Energy =     -527.1166119042  kJ/mol
O    6.0927649   2.4244621   0.7274444
H    5.6029592   3.2439142   0.6608119
H    6.6768766   2.5541201   1.4743404
O    3.9398693   3.4431343  -2.3765875
H    4.2098371   3.9431891  -1.6065784
H    4.6827534   3.5067027  -2.9765321
O    0.7856502   1.3341457  -0.6844826
H    0.8805852   0.8940676   0.1600112
H    0.0199890   0.9225917  -1.0847794
O    4.5062310   0.3509433   0.3718544
H    5.0360118  -0.4411712   0.2838868
H    5.1377661   1.0406247   0.5752118
O    2.0478790   0.7838084   1.6820732
H    1.8193939   0.4082350   2.5321264
H    2.9272579   0.4520995   1.5017592
O    2.0185736   3.5781956   0.9806549
H    1.3209109   3.4904703   0.3314845
H    2.0477335   2.7274687   1.4179930
O    4.3781548   4.4940258   0.1085354
H    4.5246813   5.4233166   0.2840341
H    3.5239665   4.3080783   0.4979414
O    3.1577139   1.1398912  -1.6875091
H    2.2213967   1.1690616  -1.4142971
H    3.4697495   2.0176189  -1.9780490
H    3.7228924   0.7795862  -0.9783270
25
   Energy =     -526.8877001942  kJ/mol
O    1.5184700  -3.5413489  -2.2203221
H    2.4304861  -3.5658360  -1.9313960
H    1.2484645  -4.4592480  -2.2405615
O    0.1926435   0.4243053  -2.4908953
H   -0.1156325   1.2526820  -2.1240040
H    0.0033135  -0.2237484  -1.8126388
O    2.8593149  -2.0361749  -4.3496793
H    3.5757473  -2.4520332  -3.8704738
H    2.0828694  -2.5389678  -4.1043569
O    4.0040385  -0.2635948  -0.9848061
H    4.7058705   0.3386356  -0.7386319
H    3.3784722  -0.2111189  -0.2624735
O    0.1138961  -1.7088405  -0.7022499
H   -0.7120672  -2.0574194  -0.3673938
H    0.5067660  -2.4394407  -1.1794582
O    1.9756795  -0.2125272   0.7231621
H    2.0227997  -0.3226737   1.6726350
H    1.3002613  -0.8300120   0.4432086
O    4.2197707  -2.9206178  -1.9662781
H    4.9841311  -3.4580026  -1.7593436
H    4.3582414  -2.1087115  -1.4789535
O    2.6386342   0.1883376  -3.1589862
H    3.1986561   0.1428156  -2.3611837
H    2.7381898  -0.6120907  -3.7081572
H    1.7038064   0.3453909  -2.9274329
25
   Energy =     -526.5935801347  kJ/mol
O   -1.9458645  -0.5051818  -2.3163737
H   -2.0803074  -0.5253480  -3.2636697
H   -2.8140529  -0.6661516  -1.9473358
O    2.1419069  -0.7604719  -2.5530525
H    2.6170329  -0.2730224  -1.8803717
H    1.8395445  -0.0907418  -3.1661511
O   -1.3057387  -0.8088210  -4.9878001
H   -1.8086781  -0.6284022  -5.7817474
H   -0.5714418  -0.1961950  -5.0245245
O    1.0765381   0.6311558  -4.6476973
H    1.6002663   0.3298396  -5.3898351
H    1.0918450   1.5856626  -4.7150316
O   -0.0783714  -3.3192150  -4.3481983
H   -0.4921056  -2.6209050  -4.8551879
H    0.8317328  -3.3236323  -4.6440732
O    2.2535083  -0.8223507  -6.5254157
H    2.8475464  -0.6348689  -7.2519284
H    2.6626914  -1.5538612  -6.0635576
O    2.7615570  -2.7496144  -4.5611129
H    3.4435437  -3.4191922  -4.5120106
H    2.8953256  -2.2131511  -3.7799827
O   -0.0267390  -2.1692461  -2.1152210
H   -0.8009808  -1.5770398  -2.0702007
H   -0.0695853  -2.7498862  -2.8982963
H    0.8077877  -1.6639837  -2.0937575
25
   Energy =     -525.4252808514  kJ/mol
O    2.3851465   0.4306383  -0.7012888
H    3.1115922   0.9918130  -0.9718637
H    2.4304415  -0.3215884  -1.2911656
O    4.2494185   2.4929453  -0.1727491
H    4.0494487   2.2813203   0.7388859
H    5.2050667   2.4731314  -0.2196019
O    2.9009839   1.0887707   1.9451971
H    2.7267958   0.4888723   1.2201924
H    3.3415465   0.5498755   2.6019679
O    0.5698440   4.9095456   1.9785794
H    0.4043821   4.0522347   2.3703594
H   -0.0546526   5.4940496   2.4077769
O   -0.0573837   1.8850820  -0.4433061
H   -0.1136749   1.7570483   0.5034198
H    0.7007952   1.3660653  -0.7109582
O    0.3409305   2.1449534   2.3826182
H    1.2178903   1.7678385   2.4502722
H   -0.1595400   1.7143051   3.0753827
O    2.8778525   4.5730642  -1.4438196
H    3.4666548   4.0094953  -0.9422688
H    3.2939400   5.4346024  -1.4220420
O    0.4885145   4.3550721  -0.5261827
H    0.4414650   4.6828885   0.3916998
H    1.3796734   4.4822443  -0.9028106
H    0.2089854   3.4219647  -0.5841459
25
   Energy =     -525.2777504555  kJ/mol
O   -4.2570520   3.3150312  -0.8695751
H   -5.1239816   3.0558356  -0.5579632
H   -4.2801193   4.2717398  -0.8748491
O   -5.7293136  -0.2793035   0.7884023
H   -5.2846596  -0.6241574   0.0143159
H   -6.3698869  -0.9525480   1.0170046
O   -1.5178681   0.4567929  -1.1870125
H   -1.8696597   0.8181544  -2.0003462
H   -0.5742405   0.4025596  -1.3369360
O   -4.2362206  -0.8789744  -1.3453182
H   -3.3233358  -1.1014098  -1.1636177
H   -4.1872166  -0.1591305  -1.9740269
O   -3.4463635   1.4612040  -2.8359912
H   -3.8224572   2.2448462  -2.4356041
H   -3.5768086   1.5857806  -3.7758402
O   -6.5317634   2.2460770  -0.0957412
H   -6.4090156   1.3766630   0.2849209
H   -7.2101924   2.6508827   0.4443677
O   -3.7930089   0.7879260   2.3532774
H   -3.3311607   0.1938302   2.9445452
H   -4.4725803   0.2466833   1.9519169
O   -2.5258303   2.0646714   0.5723313
H   -2.0506270   1.4672847  -0.0355310
H   -3.1425704   2.6456613   0.0883188
H   -2.9856142   1.5649604   1.2730976
25
   Energy =     -525.1638675807  kJ/mol
O   -2.4365570   2.9571385   3.1991958
H   -2.3094259   2.3872549   2.4409600
H   -3.3856034   2.9907298   3.3176601
O   -1.2203017   1.6025390   1.1319935
H   -1.0285775   2.2487200   0.4526237
H   -1.4333563   0.8036841   0.6500288
O   -0.4148379   3.8639194  -0.1419533
H   -0.7700254   4.5363812   0.4389841
H   -0.6089211   4.1815822  -1.0235843
O   -0.4208636   2.1084991   4.9482418
H   -1.3064018   2.3085956   4.6455296
H   -0.5442676   1.4529888   5.6344844
O   -1.8157567  -0.7586126  -0.1526589
H   -1.1807934  -1.3672907  -0.5297318
H   -2.6488456  -0.9998484  -0.5571577
O    1.6774233   4.0474116   2.1466588
H    0.8953078   4.5762842   2.3029930
H    1.8304407   4.1179980   1.2046108
O   -0.9317469   5.1521723   2.2543356
H   -1.5397336   4.5774630   2.7189996
H   -1.1484784   6.0313676   2.5640035
O    0.7875651   1.7488413   2.7205032
H    1.2404957   2.5844863   2.4997384
H    0.4240568   1.7710529   3.6257954
H    0.0957568   1.5368653   2.0657872
25
   Energy =     -524.9058459402  kJ/mol
O   -2.4423260   1.9807524   1.2520067
H   -2.7858708   2.2606412   0.4037788
H   -2.9736704   2.4520360   1.8934239
O    0.1273884   1.8498125   2.4632885
H   -0.5696381   2.0886539   1.8525839
H    0.8446375   2.4480235   2.2546054
O   -5.2092562   0.7739535   4.0238879
H   -6.0527737   0.7480820   4.4751751
H   -5.0007608   1.7056538   3.9581952
O   -2.8274648  -0.5025111   4.3749248
H   -2.3095597   0.2217840   4.7256700
H   -3.7340762  -0.2032872   4.4410466
O    0.2173309  -0.9005395   1.6883960
H    0.6893832  -1.6030213   2.1350919
H    0.5549428  -0.0963432   2.0822712
O   -3.5743927   3.0627845   3.4869879
H   -3.7718866   3.9938544   3.5867686
H   -2.8583213   2.9022253   4.1012466
O   -1.4099885   1.9692175   4.8129048
H   -1.0002398   2.2122637   5.6428963
H   -0.6949152   1.9897689   4.1772169
O   -2.3163394  -0.5599354   1.9393057
H   -2.5544600  -0.5940828   2.8849897
H   -2.5078045   0.3171832   1.5569581
H   -1.3841263  -0.8119548   1.7991254
25
   Energy =     -524.8099218070  kJ/mol
O    4.0098063  -0.9419393  -2.2462380
H    4.7589757  -1.1866185  -2.7891271
H    3.3465203  -1.6039623  -2.4402185
O    1.6388847   4.4319427  -3.2567458
H    2.5158976   4.6913378  -2.9749412
H    1.1550142   5.2549249  -3.3232360
O    3.6760170   4.6742620   0.7477930
H    3.9624893   4.7181923  -0.1642678
H    4.0125500   5.4777855   1.1439582
O    3.6642685   1.9525944   1.3187046
H    4.1969614   1.4908957   1.9659477
H    3.9426753   2.8657157   1.3861618
O    0.9655367   3.9476227   0.7251846
H    0.7628725   3.4221096   1.4988864
H    1.8535573   4.2692773   0.8794861
O    3.4548798   1.5977386  -1.3370939
H    3.6344080   0.7434265  -1.7292313
H    3.6474308   1.4800925  -0.4070752
O    4.1632773   4.1871070  -1.9680318
H    4.9875677   4.4029509  -2.4037015
H    4.1629770   3.2315794  -1.9149457
O    1.1433537   2.6649528  -1.4641367
H    0.9936096   3.1145622  -0.6111340
H    1.1879955   3.3050918  -2.1992659
H    1.9410211   2.1037094  -1.4338358
25
   Energy =     -524.8090958741  kJ/mol
O    0.3647540   4.4942755  -2.3299873
H   -0.2468037   3.9752619  -2.8519771
H    0.5942452   5.2329818  -2.8934570
O   -1.6260464   1.9833689   3.2849163
H   -0.9522928   2.2319825   3.9174499
H   -2.0006117   1.1765845   3.6379757
O   -0.0877888   1.1239711  -1.1065216
H    0.8621738   1.0376068  -1.1837454
H   -0.3677720   1.4630673  -1.9565066
O   -1.4618714   2.5901347  -3.1312185
H   -1.7002273   2.2963217  -4.0102587
H   -2.2975928   2.6818225  -2.6740376
O   -3.2289465   5.6921510  -1.0056429
H   -3.6692514   4.8456866  -1.0796762
H   -3.8445919   6.2412312  -0.5205214
O   -3.5310982   2.9234404  -1.2388634
H   -4.3263105   2.3915175  -1.2622443
H   -3.0517614   2.6049141  -0.4742533
O   -1.5376641   2.5654359   0.5978701
H   -0.9216978   1.9550588   0.1930533
H   -1.5344599   2.3297159   1.5253814
O   -0.9398743   4.9121143  -0.1746031
H   -1.7856893   5.3444886  -0.3978410
H   -1.0858653   4.0477270   0.2540073
H   -0.3674915   4.8261118  -0.9602029
25
   Energy =     -524.5579326388  kJ/mol
O    0.9054775  -1.2417005  -4.0191792
H    1.7191484  -1.0128520  -4.4679768
H    0.9515399  -0.7739766  -3.1855342
O   -0.0995161   0.1584395  -1.8425384
H    0.2212935   0.7781670  -1.1876565
H   -0.6175171   0.6923107  -2.4446246
O   -2.0532893  -1.8141697  -1.1047485
H   -2.7470667  -1.3973609  -1.6154290
H   -1.3069979  -1.2203985  -1.1843497
O    0.4411981  -3.9742464  -3.6312114
H    1.1872027  -4.4230537  -3.2338447
H    0.7421586  -3.0747042  -3.7580894
O   -3.6243192  -3.6595126  -4.1963494
H   -4.4192470  -4.1895032  -4.2515855
H   -3.9379789  -2.7756470  -4.0059538
O   -1.4804379   0.3425490  -4.2922441
H   -1.5553618   0.9849998  -4.9975772
H   -0.7809340  -0.2454248  -4.5765544
O   -3.7310480  -1.0063037  -3.2625571
H   -3.0911341  -0.4970767  -3.7595978
H   -4.5071022  -0.4474328  -3.2271383
O   -1.8111026  -3.9799405  -2.4101177
H   -1.8776463  -3.2007821  -1.8264485
H   -2.5385421  -3.9990545  -3.0602346
H   -0.9411287  -4.0199138  -2.8502689
25
   Energy =     -522.7582477077  kJ/mol
O   -4.1585012   1.2214754   3.1638826
H   -4.6631572   1.4535391   2.3845751
H   -4.7738000   1.3288549   3.8889538
O   -3.8331446  -2.8107102  -0.3579328
H   -3.8671289  -1.8581147  -0.4431276
H   -4.3845262  -3.1350845  -1.0696989
O   -3.4900488  -0.1830428   0.1749568
H   -3.9509158   0.6456613   0.0457198
H   -2.5633084   0.0556949   0.1777362
O   -5.2294645   2.0836936   0.6505676
H   -5.0321452   3.0084618   0.5031902
H   -6.1392178   1.9848759   0.3705046
O   -4.2895239  -2.9735620   2.3796558
H   -4.0286995  -3.8235152   2.7337765
H   -4.2264999  -3.0794663   1.4306228
O   -1.1904867  -3.2740023   0.3778487
H   -0.5904932  -3.7941737  -0.1562680
H   -2.0156267  -3.2867436  -0.1067469
O   -0.9413896  -0.7699635   1.2618312
H   -0.0691313  -0.4876435   1.5362617
H   -0.8090013  -1.6498445   0.9095046
O   -2.8224703  -0.9908949   3.0359286
H   -2.0681425  -0.9093817   2.4223074
H   -3.3481289  -0.1692171   3.0626524
H   -3.3791098  -1.7607690   2.8131462
25
   Energy =     -522.5866455395  kJ/mol
O    0.7429348  -1.1387456  -3.5046015
H   -0.1451855  -0.9168825  -3.2255489
H    0.6615762  -1.3225535  -4.4402546
O    2.0136334  -0.1590012  -1.0422179
H    2.2280763   0.0369943  -1.9540574
H    2.8564944  -0.3578595  -0.6349196
O    0.6622941  -2.6140367   0.4724396
H    0.1954610  -1.7787356   0.4862334
H    0.0630312  -3.2307829   0.8923912
O    3.9937314  -3.0210684  -1.7574608
H    4.1101024  -2.7892168  -0.8362909
H    4.5514782  -3.7883624  -1.8840689
O    3.4686606  -1.9062430   0.7046727
H    3.9671728  -1.8604749   1.5202965
H    2.6033240  -2.2175385   0.9695103
O   -1.5845401  -0.7864285  -2.2133887
H   -1.4008764  -0.3711152  -1.3709910
H   -2.3984891  -0.3792416  -2.5092555
O   -0.3399838  -0.0799900   0.1988342
H    0.4893663   0.2646000  -0.1317520
H   -0.5994176   0.5355309   0.8841659
O    1.4499419  -3.0736990  -1.9851026
H    2.4222866  -3.1516464  -1.9594986
H    1.0802765  -2.9529526  -1.0901426
H    1.1673476  -2.3578079  -2.5849575
25
   Energy =     -522.4861359713  kJ/mol
O    0.2996835   2.2585987   1.7038609
H    0.0975852   1.4934715   2.2419947
H   -0.5487011   2.6729906   1.5477383
O    0.8125774   6.2261145  -1.3613869
H    0.6255078   7.0407695  -1.8274271
H    0.2850844   5.5660570  -1.8107492
O   -0.7746075   3.9656277  -1.8180692
H   -0.1185989   3.2744588  -1.7298109
H   -1.2691332   3.7283396  -2.6022822
O    2.0106792   4.4420396   2.1539218
H    1.6052826   3.5777355   2.2208790
H    2.3384136   4.6222310   3.0348148
O   -4.3459547   4.4365842   1.1769768
H   -4.9570708   3.7515975   1.4474978
H   -4.7478378   5.2502850   1.4806746
O   -1.6465612   4.0423795   0.7869268
H   -1.6387362   3.9554763  -0.1660884
H   -2.5675224   4.1799000   1.0077656
O    1.1838612   2.3525664  -0.9870158
H    1.0316791   2.0464331  -0.0931622
H    1.7548421   1.6891322  -1.3739098
O    0.1633070   5.8308636   1.0688241
H   -0.6346334   5.2693448   1.0556542
H    0.8969542   5.3933367   1.5405418
H    0.4277590   6.0923045   0.1666603
25
   Energy =     -522.3342600083  kJ/mol
O    0.5813690   0.3827890  -0.8137251
H   -0.3056193   0.7411733  -0.7879603
H    0.9036319   0.4752280   0.0826302
O   -2.0386919   1.1596728  -1.3010500
H   -2.4149540   1.9410752  -0.8964659
H   -2.6793002   0.4693301  -1.1310520
O   -3.5021829  -1.1396616  -1.7069364
H   -4.4358394  -1.2779511  -1.5487821
H   -3.4410905  -0.9656484  -2.6459989
O   -6.2432695  -1.4870672  -1.4291615
H   -6.7913522  -1.0389704  -0.7852159
H   -6.6993919  -2.3106730  -1.6008500
O   -1.7068799  -2.9935360  -0.7932105
H   -2.4526995  -2.5002424  -1.1341884
H   -1.9130349  -3.9070243  -0.9904173
O   -2.2644770   0.1929352  -3.9478733
H   -2.0971538   0.8550243  -3.2774314
H   -2.6411457   0.6819003  -4.6792317
O   -0.1681975  -1.5942238  -4.3110288
H   -0.8100375  -0.8855162  -4.3513555
H    0.5297937  -1.3199151  -4.9055154
O    0.3692187  -1.9495508  -1.8371185
H   -0.3799984  -2.4170372  -1.4220093
H    0.2370604  -1.8518403  -2.7989774
H    0.5278691  -1.0859035  -1.4115260
25
   Energy =     -521.6768275050  kJ/mol
O    0.5866565  -0.7313343   2.3869116
H    0.2652395  -0.9325435   3.2655795
H    1.3623719  -1.2821191   2.2832147
O   -1.2043112   0.0604883   0.3640515
H   -0.6816023  -0.5124452   0.9247421
H   -1.2011701  -0.3715442  -0.4898743
O   -3.5101511   0.9359508   1.6467178
H   -4.3044459   0.4539773   1.4172649
H   -2.8271303   0.5464726   1.1011533
O   -2.4091916   1.2329543   4.2264530
H   -2.8904181   0.8984402   3.4698999
H   -1.8789114   0.4923979   4.5201031
O    0.5513529   2.0195780   1.6121349
H    0.8054521   1.1935507   2.0231871
H    0.0705691   1.7588673   0.8268145
O   -3.0393604   3.6993382   1.2940855
H   -3.7260587   4.3602950   1.3802985
H   -3.5073186   2.8645995   1.3028979
O   -0.6184270  -0.9560889   4.9648857
H   -0.0803403  -0.7108214   5.7173203
H   -1.0509355  -1.7665220   5.2331877
O   -1.2322466   3.1513301   3.0255659
H   -1.8974969   3.5475372   2.4317245
H   -1.6333219   2.4806201   3.6099222
H   -0.4834248   2.7803689   2.5217413
25
   Energy =     -521.4955066227  kJ/mol
O   -4.6906903   1.6354279  -0.2954266
H   -4.6558205   0.7176117  -0.5642179
H   -5.6212457   1.8090875  -0.1548549
O    0.7928271   0.8782994  -0.2038652
H    0.4111632   1.7331029  -0.0051321
H    1.5854389   0.8392187   0.3310092
O   -2.6796776   2.4967796  -1.9620296
H   -3.5331879   2.5373928  -1.5310749
H   -2.7812210   3.0351529  -2.7466915
O   -0.8700769   3.0629100   0.1112813
H   -0.5853095   3.9699814   0.2207358
H   -1.3937064   3.0708094  -0.6897187
O   -2.8746888  -0.2671351  -1.7289967
H   -2.6610851   0.5885526  -2.1005117
H   -2.9530452  -0.8452796  -2.4875878
O   -2.7715402   1.8345577   1.9136262
H   -3.5286494   1.8368273   1.3282788
H   -2.1092001   2.3477056   1.4512020
O   -2.1286557  -0.7229819   2.2722192
H   -1.6878331  -0.9551855   3.0892921
H   -2.3302390   0.2079833   2.3645189
O   -1.0289099  -0.8993854   0.0222957
H   -1.4222557  -0.8883453   0.9152362
H   -1.7035241  -0.7390637  -0.6642743
H   -0.2926474  -0.2629356  -0.0486612
25
   Energy =     -521.4736596566  kJ/mol
O   -3.1031165   0.7470231  -1.6859719
H   -3.1039815   1.6299175  -1.3167185
H   -2.8133626   0.8654611  -2.5903315
O   -2.2501695  -0.9118714   0.3295599
H   -2.2688945  -0.3814601  -0.4667845
H   -1.3358096  -1.1802755   0.4176303
O   -6.0428248   0.8278657   1.0032244
H   -5.2914574   0.7997744   1.5952625
H   -6.7775042   0.5191552   1.5331257
O   -4.3418625  -2.6565460  -0.4055637
H   -4.7418868  -3.2882513   0.1917471
H   -3.5534326  -2.3617715   0.0497796
O   -2.2696941   0.9659295  -4.2973717
H   -2.8264289   1.2028303  -5.0388402
H   -1.3890498   1.2277398  -4.5652750
O   -3.1876150   2.8545630  -0.0581364
H   -3.3274064   2.4549963   0.8001503
H   -3.7587325   3.6224606  -0.0612022
O   -3.4956841   0.9306537   2.0333448
H   -3.1715914   1.0147581   2.9298611
H   -2.9508887   0.2466935   1.6444389
O   -5.3007445  -0.3870358  -1.1262598
H   -5.0648961  -1.3105397  -0.9172104
H   -5.6672708   0.0705301  -0.3462101
H   -4.5394223   0.0981515  -1.4966211
25
   Energy =     -521.3675884828  kJ/mol
O    2.3735096   1.2177784  -6.1626606
H    3.1621338   1.4047739  -6.6715376
H    2.0690377   2.0758593  -5.8679653
O    3.4865797   0.7402723  -2.1891400
H    2.7955873   0.8981815  -1.5461427
H    4.1593093   0.2611861  -1.7056500
O    0.0379360  -0.9856168  -3.5901632
H   -0.2883694  -0.0867172  -3.5533446
H   -0.5366268  -1.4239350  -4.2175435
O    1.2171979   1.1693476  -0.7274190
H    0.8949550   0.2926686  -0.5189850
H    1.1511041   1.6514799   0.0966146
O    0.5838658  -1.4357949  -0.8397603
H    0.1774861  -1.5553861  -1.6979006
H    0.1048634  -2.0301046  -0.2625222
O   -0.2315736   1.5846424  -3.1232276
H    0.1945241   1.6836522  -2.2720583
H    0.1714877   2.2563876  -3.6729104
O    1.0534798   3.4438305  -5.0377311
H    0.3880464   3.8234605  -5.6112559
H    1.5194600   4.1985653  -4.6784415
O    2.4847933  -0.4434906  -4.2051684
H    2.9039872  -0.0320758  -3.4259380
H    1.5825860  -0.7535537  -4.0000625
H    2.4860642   0.1626848  -4.9698483
25
   Energy =     -521.3413224963  kJ/mol
O   -0.0842200  -3.5247152  -1.7578911
H    0.6790668  -3.2398735  -2.2599964
H   -0.1530697  -2.8898677  -1.0450940
O   -0.7943927  -1.8549440   0.3077518
H   -0.1061890  -1.5813622   0.9138705
H   -1.3765785  -2.4005209   0.8361993
O   -3.0302428  -0.4682535  -0.5012654
H   -3.2046378   0.4341075  -0.2344653
H   -2.1201818  -0.6216921  -0.2480919
O   -3.0317234  -1.0982129  -3.2206844
H   -3.1747385  -0.7465926  -2.3421851
H   -3.8352691  -0.8891410  -3.6965567
O    1.1260068  -1.1816298   2.1953922
H    1.8716831  -1.7394794   2.4158959
H    1.3994661  -0.3019658   2.4547425
O   -3.4150244  -2.8941089   0.8934228
H   -3.8964676  -2.9924820   1.7146331
H   -3.6652857  -2.0285931   0.5707729
O   -4.0228617  -4.5626024  -1.2617860
H   -3.8640206  -4.1521754  -0.4119798
H   -3.9913666  -5.5024132  -1.0839799
O   -2.3554596  -3.5459708  -2.9145717
H   -1.4569351  -3.5721442  -2.5348951
H   -2.9991273  -3.9931426  -2.3332673
H   -2.6309664  -2.6306297  -3.1106132
25
   Energy =     -520.8116192968  kJ/mol
O   -0.4095606   4.2799567  -0.5293802
H   -0.4396803   5.0735115  -1.0634353
H   -0.6808942   3.5804765  -1.1234818
O   -3.0383202   1.0003005  -0.1054813
H   -3.5980111   0.2807807  -0.3968378
H   -2.5082170   1.2174991  -0.8720755
O   -0.8500138   0.5226098   1.7495689
H   -0.1632296   0.4060887   1.0933665
H   -1.6612127   0.5625532   1.2433949
O    1.0525769   0.5116405  -0.5272315
H    1.8201121   1.0474211  -0.3280326
H    1.4121835  -0.3397151  -0.7756829
O   -3.9409250   3.1425080   1.3938504
H   -4.6964185   3.6280828   1.0632480
H   -3.8306637   2.4203064   0.7756930
O   -1.0132423   1.8655001  -1.8453915
H   -1.0214787   1.8007362  -2.8001633
H   -0.2537773   1.3490552  -1.5764141
O   -0.3455604   2.6970179   3.2496333
H   -0.5292277   1.8307981   2.8866169
H   -0.5740933   2.6223586   4.1759432
O   -1.6529138   4.2372989   1.7459923
H   -1.1863046   4.3065510   0.8917877
H   -2.5558031   3.8860735   1.6292989
H   -1.1446719   3.7033084   2.3853122
25
   Energy =     -520.5985775191  kJ/mol
O   -0.7471841  -1.5969096   3.5934684
H   -1.0908960  -2.4027131   3.2082487
H   -0.5744887  -1.8224908   4.5073287
O   -2.5671718  -1.9321194  -0.2124789
H   -2.4044172  -2.1587569  -1.1279010
H   -2.0309366  -2.5482304   0.2862298
O   -4.6264696  -2.7800734   1.5311569
H   -4.2699188  -2.4324470   0.7139185
H   -5.3987904  -3.2777814   1.2634656
O   -0.2219042  -2.4692365   6.1786251
H    0.6952806  -2.5200141   6.4470369
H   -0.6877514  -2.1922801   6.9673791
O   -2.3673141   0.7144247   0.6699422
H   -2.2857423  -0.1283060   0.2238456
H   -1.6405989   1.2367117   0.3308955
O   -4.7645244  -0.8899098   3.5862024
H   -4.9153272  -1.4930314   2.8586352
H   -5.5418509  -0.3318637   3.6003230
O   -1.9384187  -3.5935741   1.9596646
H   -1.6082679  -4.4905339   2.0077775
H   -2.8833970  -3.6786968   2.0846506
O   -2.4647501   0.1814939   3.1799414
H   -2.4009976   0.4686863   2.2495427
H   -3.3548945  -0.1618200   3.3847928
H   -1.7738858  -0.4724755   3.3972341
25
   Energy =     -519.7777420954  kJ/mol
O   -0.4805669  -2.4001860   2.7578452
H    0.2407211  -3.0281556   2.7931872
H   -0.8775673  -2.5389076   1.8981951
O   -2.0013659  -2.2608210   0.4209080
H   -1.6459546  -1.6989259  -0.2674290
H   -2.3937083  -2.9966045  -0.0487104
O   -3.9553979  -1.0056811   2.2889561
H   -3.6961256  -1.5148738   3.0566486
H   -3.3937421  -1.3298284   1.5851645
O   -1.9713702  -0.2187407   6.1846535
H   -2.5625021  -0.0051528   6.9063145
H   -2.3390047  -1.0146156   5.8008838
O   -0.0633810   0.3757682   2.5871561
H    0.8439175   0.6689403   2.6690759
H   -0.0223357  -0.5712538   2.7187455
O   -4.0182917   1.5490633   3.1329006
H   -4.1121863   0.7206386   2.6630628
H   -4.2422926   2.2182473   2.4864738
O   -2.6738990  -2.3430795   4.5200594
H   -1.8628691  -2.5622377   4.0617458
H   -2.9929518  -3.1801546   4.8567520
O   -1.7543990   1.4304605   4.2406065
H   -1.8283488   0.8688488   5.0351563
H   -1.0910452   1.0779605   3.6177974
H   -2.6207997   1.5472686   3.8071422
25
   Energy =     -519.5140080994  kJ/mol
O   -0.0537478  -2.0272931  -0.3863873
H   -0.1067003  -2.3919710   0.4968212
H    0.4749593  -2.6578172  -0.8750174
O   -1.9130874  -2.1299757  -2.4060375
H   -1.5599476  -2.0520688  -1.5199935
H   -2.8043382  -2.4555160  -2.2813511
O    2.1296616  -1.4495369  -4.0652893
H    2.2689901  -1.5419451  -5.0075736
H    1.6201657  -2.2219871  -3.8211871
O   -0.1488589  -2.9160307   2.2364618
H   -0.8313390  -3.4121958   2.6880062
H    0.6133006  -2.9779049   2.8119058
O    0.5498706  -3.4011449  -2.8749564
H   -0.3875483  -3.2560307  -3.0016012
H    0.6771232  -4.3298207  -3.0678793
O    1.3142441   0.3721106  -0.5416839
H    0.8109412  -0.4098809  -0.3157933
H    0.9769136   1.0514364   0.0419048
O   -1.5281262   0.4234320  -3.4521147
H   -1.8097752  -0.4591411  -3.2121359
H   -1.9142123   0.5721719  -4.3150546
O    0.9988048   0.6129602  -3.0553782
H    1.1603136   0.6139250  -2.0930375
H    1.4653720  -0.1242610  -3.4924199
H    0.0437002   0.5958185  -3.2545439
25
   Energy =     -519.3053179843  kJ/mol
O    3.3949750   2.4964711  -0.3545658
H    4.0228569   3.1482295  -0.0433959
H    2.9969389   2.8966040  -1.1274255
O    1.7914485   3.2459142  -2.5397032
H    2.2190180   3.5658044  -3.3338731
H    1.3991579   2.4120012  -2.7976730
O    0.2656649  -0.1571153   0.0059187
H    0.6983675  -1.0087115  -0.0524224
H    0.1413935   0.1117202  -0.9041008
O   -0.1376673   3.7015807   1.3000891
H   -0.8622243   3.6170315   1.9195403
H   -0.5601571   3.7627349   0.4435765
O   -0.7984189   3.7243276  -1.4798317
H   -1.4423935   4.3671355  -1.7763887
H    0.0265555   4.0141508  -1.8687676
O   -0.1364024   1.1783920  -2.4321583
H   -0.5990534   0.7243935  -3.1362113
H   -0.7221224   1.8925523  -2.1816422
O   -2.3713768   3.5635186   2.9452352
H   -2.5394635   4.3099777   3.5200369
H   -2.6402722   2.8010565   3.4572878
O    1.4709399   1.7799340   1.1910142
H    2.2506001   2.0485785   0.6693382
H    0.8439148   2.5199059   1.2980967
H    1.0347628   0.9993701   0.8003033
25
   Energy =     -518.9026019594  kJ/mol
O    1.7824990   0.8073477  -0.9138384
H    2.6583948   0.6428443  -0.5651314
H    1.3703073  -0.0558032  -0.9441639
O   -0.6337865   1.3913239   0.4286888
H    0.2899725   1.5150886   0.2114269
H   -0.7290505   1.7761194   1.2997275
O    1.3496810   1.2466173  -3.6075126
H    1.6520593   1.2498859  -2.6995435
H    1.6356381   2.0896867  -3.9586734
O   -0.2407699  -0.9424169  -1.1809511
H   -0.7505570  -0.6385222  -0.4302073
H   -0.4158319  -1.8822263  -1.2252560
O   -0.7574959  -3.6201114  -2.1129239
H   -1.4949070  -4.1588157  -1.8267880
H   -0.0279754  -4.2344467  -2.1919383
O   -2.3981728   1.6291648  -1.6639807
H   -1.8277681   1.7230947  -0.9013098
H   -2.8117284   2.4866840  -1.7613660
O   -1.6560996  -1.8022632  -4.1355448
H   -1.2529804  -2.4531061  -3.5613064
H   -1.4902040  -2.1272773  -5.0202457
O   -1.1563629   0.7034764  -3.7055744
H   -1.6251854   1.0495217  -2.9228588
H   -0.2032812   0.9093563  -3.6677028
H   -1.3081066  -0.2542179  -3.8150328
25
   Energy =     -518.0309134882  kJ/mol
O    1.1911779   0.7373088  -0.2740382
H    1.1405448  -0.2151593  -0.1959867
H    2.1283036   0.9302503  -0.2535412
O   -1.9745846  -1.3340858   1.4725499
H   -2.3163807  -1.9230479   2.1449712
H   -1.8799594  -0.4918013   1.9169080
O    0.1698525  -0.2777340  -4.1006727
H   -0.3176398  -1.0260777  -3.7568934
H   -0.1262419  -0.1943136  -5.0068848
O   -1.0333541  -2.0995892  -2.5632694
H   -1.8811074  -1.8503051  -2.1958146
H   -0.4639919  -2.2071497  -1.8016207
O    0.3988945  -1.9238833  -0.0323286
H   -0.3022964  -1.8821430   0.6176256
H    0.9563911  -2.6438695   0.2620671
O   -3.2905017  -1.0513309  -1.0673895
H   -3.0400306  -1.1937776  -0.1547974
H   -4.1652692  -1.4328813  -1.1384694
O   -2.6222605   1.5974620  -1.6186087
H   -3.0193481   0.7305762  -1.5368673
H   -3.2465765   2.0989019  -2.1426686
O   -0.1466803   1.4966607  -2.3406360
H   -1.0889640   1.5673231  -2.0971327
H    0.4024314   1.2629531  -1.5685980
H   -0.0161307   0.8649417  -3.0728064
25
   Energy =     -515.6825519893  kJ/mol
O    0.3341188   1.2547258  -2.5065619
H    0.5789839   0.3349906  -2.6064591
H   -0.3899400   1.3782467  -3.1200214
O   -0.7436128   4.9484947  -3.5573449
H   -1.1489576   5.7284884  -3.9357054
H    0.1810896   5.0202436  -3.7932028
O   -2.5767681   1.3270478   0.5146805
H   -3.0412642   1.2328345  -0.3167150
H   -2.7152581   0.4928498   0.9627715
O   -0.8920743   4.6802205  -0.6440165
H   -1.8147997   4.7061308  -0.3915135
H   -0.8942945   4.8733537  -1.5813243
O   -3.5199418   4.0858079   0.1818960
H   -4.0874119   4.6790004   0.6737817
H   -3.4055486   3.3303369   0.7581155
O   -1.7926529   2.3316313  -3.9127406
H   -1.5003774   3.2397885  -3.9880863
H   -2.0858060   2.1000377  -4.7938064
O   -3.7032374   1.9095029  -1.7933247
H   -3.9854483   2.7846936  -1.5282783
H   -3.1403322   2.0586407  -2.5527632
O   -0.2969530   2.2558793  -0.2229569
H   -0.0197636   1.8369272  -1.0595158
H   -0.4344187   3.2153707  -0.3354958
H   -1.0918710   1.8244013   0.1432640
25
   Energy =     -515.4455822136  kJ/mol
O    0.1169856  -3.2006538  -3.1861191
H    0.4970998  -3.8927397  -3.7268422
H   -0.1393807  -2.5220199  -3.8102854
O   -4.2915212  -0.6767519  -0.6567875
H   -5.0555985  -1.2394883  -0.7807427
H   -4.6392735   0.1118316  -0.2407880
O   -3.4715834  -0.9987939  -3.4081905
H   -2.5880295  -0.7875725  -3.7091377
H   -3.5371467  -0.5854270  -2.5475625
O   -0.8007660  -0.9385732  -4.6441437
H   -0.9801775  -0.9643783  -5.5838228
H   -0.1883764  -0.2110550  -4.5366847
O   -1.9701905  -1.9393930   0.1860502
H   -2.8064814  -1.4849522   0.0862885
H   -1.9215863  -2.1506009   1.1181876
O   -6.2487022  -2.6154285  -1.3939231
H   -6.7513374  -3.1156750  -0.7513015
H   -6.8988739  -2.3237078  -2.0326930
O   -3.9459484  -3.6236995  -2.9146200
H   -4.7509143  -3.6217620  -2.3970513
H   -3.8552880  -2.7214913  -3.2206467
O   -1.8210484  -3.7919002  -1.5889139
H   -2.6633905  -3.8156117  -2.0809335
H   -1.0677251  -3.6168873  -2.1839434
H   -1.8545939  -3.1444930  -0.8595825
25
   Energy =     -513.9957508862  kJ/mol
O    6.4032074  -1.3657318   1.5581322
H    5.8740418  -1.7079975   0.8379314
H    7.2993655  -1.3740190   1.2224491
O    2.2473245  -1.7197991   1.7740218
H    1.6921696  -2.4986286   1.8068699
H    1.6476287  -1.0067190   1.5555430
O    4.1338441   0.1666089  -2.0918032
H    4.9311111   0.3346593  -2.5937750
H    3.4321267   0.1864989  -2.7422248
O    3.8795223   1.7009161   0.3293213
H    3.9661504   1.2444401  -0.5073247
H    2.9673226   1.5637777   0.5841467
O    4.4351800  -1.9946016  -0.1331954
H    4.2648769  -1.4048493  -0.8673891
H    3.6446305  -1.9437962   0.4037419
O    3.2135778  -0.1181351   3.7928668
H    2.9654407  -0.9485680   3.3870831
H    3.3344501  -0.3299382   4.7182752
O    1.4616868   0.9690675   1.7286960
H    1.7270477   1.0479225   2.6447837
H    0.6473964   1.4685121   1.6709252
O    5.1835979   0.7129817   2.2818249
H    5.7252270  -0.0511520   2.0081039
H    4.7477746   1.1312924   1.5154961
H    4.5340532   0.4606125   2.9648967
