 38
 Energy -1205.710329118
 C  -1.15420693   0.14456040  -1.43175407
 C  -1.18871536   0.05666475   0.03004951
 C   0.02399051   0.00676055   0.75690033
 C   1.38290714   0.01509831   0.07373922
 C   1.32964500   0.04794964  -1.42429507
 C   0.11179700   0.11712274  -2.13116678
 C  -2.41727431   0.01549906   0.73123967
 C  -2.47042619  -0.06083967   2.11127361
 C  -1.25475785  -0.10733298   2.80898122
 C  -0.02380853  -0.05439770   2.15846310
 C   0.11516293   0.17323154  -3.56234170
 C  -1.05771516   0.26794795  -4.27942101
 C  -2.28108689   0.31633804  -3.58732993
 C  -2.32338741   0.25452892  -2.19432512
 C   2.17493391  -1.27100568   0.50108165
 C   2.16720750   1.30023499   0.53039771
 C   2.62631846   0.02035148  -2.16078393
 H  -3.36466235   0.03132386   0.19328641
 H  -3.43297950  -0.10522452   2.62220594
 S  -1.31831881  -0.08494260   4.59523698
 H   0.89702036  -0.08736346   2.74045479
 H   1.06235750   0.14455983  -4.10153314
 H  -1.03979701   0.31114231  -5.37050861
 H  -3.21690917   0.40253429  -4.14653420
 H  -3.30124814   0.29759745  -1.71539764
 H   3.17938175  -1.28790884   0.05947192
 H   1.63558935  -2.18126645   0.20113397
 H   2.29672478  -1.27894322   1.59294172
 H   3.17220489   1.33122830   0.08997353
 H   2.28330962   1.27942311   1.62311552
 H   1.62306073   2.21397241   0.25049406
 O   0.08175612  -0.88689226   4.86770758
 O  -2.53108130  -1.16715613   4.76171699
 H   0.39781384  -0.67562237   5.78046498
 H  -2.96978757  -1.03112957   5.63799861
 H   3.49903323   0.00822939  -1.50115049
 H   2.67700041  -0.87434736  -2.80788765
 H   2.71490456   0.89330591  -2.83046202
 38
 Energy -1205.710364809
 C  -1.15196142   0.15969926  -1.43001675
 C  -1.18727678   0.06834743   0.03150645
 C   0.02491694   0.00841527   0.75854598
 C   1.38373544   0.01831717   0.07480687
 C   1.32980761   0.02465354  -1.42376202
 C   0.11242186   0.10462782  -2.13054175
 C  -2.41668028   0.02935960   0.73121494
 C  -2.47105263  -0.05313672   2.11082802
 C  -1.25562288  -0.10911990   2.80855296
 C  -0.02360707  -0.05698216   2.15979258
 C   0.11425106   0.14695230  -3.56214823
 C  -1.05762749   0.26120999  -4.27812285
 C  -2.27795511   0.34772502  -3.58453041
 C  -2.31924515   0.29580136  -2.19103713
 C   2.20361063  -1.23522814   0.53644372
 C   2.14028995   1.33467791   0.49603010
 C   2.62541543  -0.03309776  -2.15999542
 H  -3.36339710   0.04934816   0.19222188
 H  -3.43399034  -0.09764401   2.62121555
 S  -1.32024838  -0.09835981   4.59500106
 H   0.89646360  -0.09549803   2.74276267
 H   1.05939646   0.09264973  -4.10289573
 H  -1.04055913   0.29370450  -5.36959219
 H  -3.21216616   0.45523838  -4.14273465
 H  -3.29472664   0.36738194  -1.71058080
 H   3.20640566  -1.24546274   0.09122447
 H   1.68232828  -2.16502731   0.26591887
 H   2.33320389  -1.20987932   1.62697800
 H   3.14559951   1.37283504   0.05658777
 H   2.25117256   1.34508187   1.58960368
 H   1.57806792   2.22859733   0.18935044
 O   0.07872722  -0.90352237   4.86314818
 O  -2.53410944  -1.18059993   4.75370659
 H   0.39454583  -0.69880898   5.77746204
 H  -2.97279358  -1.05008534   5.63083893
 H   3.49900947   0.00037779  -1.50212523
 H   2.68072723  -0.96938722  -2.74662935
 H   2.70819804   0.79340104  -2.88534680
 38
 Energy -1205.710280687
 C  -1.14964238   0.17111005  -1.42828055
 C  -1.18535162   0.07405945   0.03265830
 C   0.02654540   0.00911644   0.75973148
 C   1.38483689   0.02322383   0.07478917
 C   1.32939354   0.00072064  -1.42396078
 C   0.11230797   0.09056491  -2.13049477
 C  -2.41524453   0.03087034   0.73097717
 C  -2.47056702  -0.05600998   2.11030577
 C  -1.25554246  -0.11166341   2.80862388
 C  -0.02290640  -0.05800399   2.16082855
 C   0.11128537   0.12148254  -3.56245556
 C  -1.05984514   0.25582161  -4.27647514
 C  -2.27576159   0.37835556  -3.58055737
 C  -2.31495583   0.33389213  -2.18684574
 C   2.23561187  -1.19264316   0.57185484
 C   2.10992854   1.37192172   0.45605011
 C   2.62332684  -0.08732356  -2.15955888
 H  -3.36133261   0.04821597   0.19069328
 H  -3.43375699  -0.10472747   2.61977727
 S  -1.32126936  -0.10756559   4.59508626
 H   0.89659280  -0.09726899   2.74454095
 H   1.05350124   0.04358822  -4.10534042
 H  -1.04490000   0.27970447  -5.36820265
 H  -3.20811377   0.50768098  -4.13724954
 H  -3.28674948   0.43360544  -1.70376563
 H   3.23677174  -1.19397544   0.12317918
 H   1.73601151  -2.14288035   0.33317748
 H   2.37205196  -1.13114327   1.65994270
 H   3.11502514   1.41847958   0.01655942
 H   2.21585161   1.41640616   1.54942886
 H   1.52797904   2.24279268   0.12123711
 O   0.07626594  -0.91598875   4.86127672
 O  -2.53703574  -1.18839331   4.74850326
 H   0.39156163  -0.71484446   5.77657827
 H  -2.97627061  -1.06107986   5.62582068
 H   3.49806220  -0.01058365  -1.50662259
 H   2.68265670  -1.05986940  -2.68501539
 H   2.70138202   0.69105430  -2.93546278
 38
 Energy -1205.710171226
 C  -1.14668792   0.18132835  -1.42696002
 C  -1.18344250   0.07842347   0.03342648
 C   0.02796617   0.00981508   0.76092772
 C   1.38578597   0.02840389   0.07493491
 C   1.32945323  -0.02297729  -1.42349421
 C   0.11297367   0.07812857  -2.13025333
 C  -2.41399202   0.03005474   0.72991966
 C  -2.47062603  -0.06106715   2.10901128
 C  -1.25618265  -0.11531563   2.80826200
 C  -0.02276423  -0.05882265   2.16182658
 C   0.10915160   0.10040449  -3.56235695
 C  -1.06076080   0.25399408  -4.27480186
 C  -2.27206346   0.40795417  -3.57742762
 C  -2.30950322   0.36866372  -2.18345691
 C   2.26658638  -1.14769394   0.60672404
 C   2.07859613   1.40755219   0.41538791
 C   2.62163010  -0.14402349  -2.15624760
 H  -3.35922307   0.04411837   0.18794816
 H  -3.43414831  -0.11469613   2.61734127
 S  -1.32291406  -0.11604883   4.59468128
 H   0.89598373  -0.09841650   2.74647039
 H   1.04810063   0.00195877  -4.10737759
 H  -1.04733041   0.27172506  -5.36666073
 H  -3.20209679   0.55751434  -4.13290777
 H  -3.27743816   0.49271737  -1.69814354
 H   3.26476214  -1.14261629   0.15185188
 H   1.78773022  -2.11682658   0.40412127
 H   2.41177465  -1.04703325   1.69064987
 H   3.08081076   1.46642030  -0.02950887
 H   2.18495076   1.48174018   1.50723825
 H   1.47370301   2.25412092   0.05978010
 O   0.07336355  -0.92715552   4.85925450
 O  -2.54024862  -1.19557660   4.74496065
 H   0.38811506  -0.72972807   5.77555115
 H  -2.97991004  -1.06939106   5.62222447
 H   3.49692167  -0.01630557  -1.51164037
 H   2.68799734  -1.15333567  -2.60826325
 H   2.69361916   0.57527152  -2.98625499
 38
 Energy -1205.710053705
 C  -1.14356453   0.19094730  -1.42575370
 C  -1.18134987   0.08179130   0.03405206
 C   0.02958754   0.01021166   0.76209010
 C   1.38684602   0.03396276   0.07482002
 C   1.32939277  -0.04590747  -1.42292006
 C   0.11379827   0.06824835  -2.13015867
 C  -2.41251832   0.02815574   0.72876785
 C  -2.47041857  -0.06701303   2.10763496
 C  -1.25659414  -0.11982683   2.80783007
 C  -0.02240323  -0.06029382   2.16273520
 C   0.10692587   0.08520988  -3.56225836
 C  -1.06183011   0.25617310  -4.27299245
 C  -2.26856297   0.43563659  -3.57433244
 C  -2.30402675   0.39952059  -2.18007354
 C   2.29713131  -1.10083813   0.63877134
 C   2.04698696   1.44109229   0.37443668
 C   2.61928776  -0.20435794  -2.15075576
 H  -3.35694289   0.03939188   0.18516551
 H  -3.43427574  -0.12525761   2.61478703
 S  -1.32437635  -0.12418593   4.59414632
 H   0.89564563  -0.09972948   2.74826562
 H   1.04237489  -0.02934918  -4.10980430
 H  -1.04978904   0.27038271  -5.36492322
 H  -3.19639837   0.60261972  -4.12852287
 H  -3.26811092   0.54364916  -1.69244685
 H   3.29383470  -1.08542948   0.18112559
 H   1.84250106  -2.08762724   0.46776084
 H   2.44590746  -0.96437869   1.71812994
 H   3.04678704   1.51047522  -0.07467018
 H   2.15171391   1.54559961   1.46409647
 H   1.42136433   2.26278882  -0.00281724
 O   0.07042888  -0.93809532   4.85809352
 O  -2.54358292  -1.20194986   4.74198610
 H   0.38476747  -0.74301990   5.77504396
 H  -2.98373939  -1.07593514   5.61900551
 H   3.49483582  -0.01680228  -1.52055190
 H   2.69587100  -1.24932354  -2.51323730
 H   2.68421739   0.44094678  -3.03843218
 38
 Energy -1205.7099352
 C  -1.14063263   0.19871176  -1.42464445
 C  -1.17928206   0.08357012   0.03466347
 C   0.03127588   0.00828157   0.76294077
 C   1.38760354   0.03847248   0.07390976
 C   1.32902269  -0.06870868  -1.42282968
 C   0.11446402   0.05929634  -2.13053830
 C  -2.41088235   0.02710342   0.72803848
 C  -2.46978507  -0.07094518   2.10678965
 C  -1.25645514  -0.12460379   2.80749209
 C  -0.02161134  -0.06458976   2.16328877
 C   0.10393382   0.07498015  -3.56259513
 C  -1.06375349   0.26322564  -4.27115200
 C  -2.26593519   0.46257053  -3.57090576
 C  -2.29898777   0.42625547  -2.17637831
 C   2.32749641  -1.05345452   0.66668807
 C   2.01344669   1.47153683   0.33416189
 C   2.61666975  -0.26551198  -2.14275740
 H  -3.35465804   0.03732587   0.18321321
 H  -3.43390157  -0.13124891   2.61319077
 S  -1.32447644  -0.13154101   4.59374636
 H   0.89558485  -0.10615099   2.74976511
 H   1.03551238  -0.05176902  -4.11355503
 H  -1.05296471   0.27746583  -5.36308850
 H  -3.19184983   0.64542394  -4.12326908
 H  -3.25929907   0.58602402  -1.68609008
 H   3.32227298  -1.02568723   0.20567767
 H   1.89879520  -2.05661570   0.52617626
 H   2.47887750  -0.88272904   1.74070469
 H   3.01057306   1.55262254  -0.11920621
 H   2.11589651   1.60492013   1.42093684
 H   1.36719566   2.26749942  -0.06271729
 O   0.06821561  -0.94944332   4.85659923
 O  -2.54658398  -1.20618819   4.74014530
 H   0.38288536  -0.75674801   5.77394286
 H  -2.98645573  -1.08030655   5.61733144
 H   3.49034784  -0.00307444  -1.53585291
 H   2.71305063  -1.34189576  -2.39415050
 H   2.67056647   0.28602485  -3.09037267
 38
 Energy -1205.709822385
 C  -1.13792417   0.20501259  -1.42349755
 C  -1.17724258   0.08391418   0.03531842
 C   0.03318595   0.00836192   0.76385591
 C   1.38843292   0.04427211   0.07271312
 C   1.32804053  -0.09223725  -1.42242797
 C   0.11492229   0.05100846  -2.13079182
 C  -2.40930657   0.02148999   0.72698326
 C  -2.46901544  -0.07851927   2.10572717
 C  -1.25611937  -0.12935597   2.80705474
 C  -0.02057504  -0.06618324   2.16393305
 C   0.10160353   0.06974466  -3.56274268
 C  -1.06468079   0.27533039  -4.26928485
 C  -2.26299668   0.48873243  -3.56737664
 C  -2.29417554   0.44958420  -2.17265236
 C   2.35537844  -1.00510167   0.69262566
 C   1.98280731   1.49951793   0.29320064
 C   2.61188090  -0.33043442  -2.13357951
 H  -3.35247845   0.02750131   0.18092268
 H  -3.43320481  -0.14314761   2.61140388
 S  -1.32376539  -0.13783513   4.59326166
 H   0.89597451  -0.11145017   2.75083511
 H   1.03006979  -0.06456250  -4.11662380
 H  -1.05448594   0.29333770  -5.36117087
 H  -3.18715135   0.68549274  -4.11790326
 H  -3.25116800   0.62168595  -1.67985974
 H   3.34863990  -0.96439977   0.22942293
 H   1.95301681  -2.02274765   0.58079528
 H   2.50661786  -0.80181073   1.76086501
 H   2.97524300   1.59088865  -0.16873421
 H   2.08794710   1.65934070   1.37623503
 H   1.31652279   2.27090321  -0.11854486
 O   0.06547397  -0.96205061   4.85484720
 O  -2.55053152  -1.20714161   4.73993310
 H   0.38138490  -0.77144789   5.77220850
 H  -2.98979815  -1.07875164   5.61703249
 H   3.48395870   0.00525019  -1.55963232
 H   2.72976562  -1.42564440  -2.27064011
 H   2.65434377   0.12087831  -3.13181464
 38
 Energy -1205.709726113
 C  -1.13479754   0.21087958  -1.42216971
 C  -1.17488305   0.08424355   0.03615027
 C   0.03536418   0.01075882   0.76531090
 C   1.38972593   0.05320641   0.07160663
 C   1.32698813  -0.11459223  -1.42110809
 C   0.11557844   0.04248767  -2.13051387
 C  -2.40712081   0.01523072   0.72616983
 C  -2.46793973  -0.08740875   2.10485853
 C  -1.25560276  -0.13397052   2.80697348
 C  -0.01935503  -0.06503621   2.16500196
 C   0.10018529   0.06441104  -3.56228789
 C  -1.06452448   0.28686086  -4.26696221
 C  -2.25922031   0.51316448  -3.56368853
 C  -2.28887232   0.47142617  -2.16880645
 C   2.38227385  -0.95235147   0.71793417
 C   1.95288577   1.52841779   0.24969493
 C   2.60534705  -0.39568600  -2.12364965
 H  -3.34937339   0.01711289   0.17836830
 H  -3.43223489  -0.15761178   2.60950664
 S  -1.32259341  -0.14571703   4.59312581
 H   0.89653070  -0.10471573   2.75320143
 H   1.02585759  -0.07611550  -4.11889595
 H  -1.05462689   0.30883123  -5.35877725
 H  -3.18146828   0.72275400  -4.11266036
 H  -3.24252494   0.65509011  -1.67359661
 H   3.37359047  -0.89973157   0.25188998
 H   2.00607187  -1.98294199   0.63657350
 H   2.53246833  -0.71524341   1.77931062
 H   2.94035231   1.62865644  -0.22134931
 H   2.06066566   1.71673871   1.32794304
 H   1.26720571   2.27394446  -0.17717875
 O   0.06134967  -0.97978442   4.85214258
 O  -2.55651147  -1.20684570   4.73871363
 H   0.37908387  -0.79302618   5.76969002
 H  -2.99482957  -1.07613773   5.61592894
 H   3.47851182  -0.00369483  -1.58658061
 H   2.73453516  -1.49791024  -2.15890193
 H   2.63785438  -0.03729855  -3.15805925
 38
 Energy -1205.709635006
 C  -1.13182141   0.21748711  -1.42048993
 C  -1.17268665   0.08822794   0.03762930
 C   0.03754468   0.01363707   0.76699355
 C   1.39058577   0.06376416   0.07044678
 C   1.32537176  -0.13691028  -1.41892227
 C   0.11564617   0.03082627  -2.12949834
 C  -2.40514974   0.01661143   0.72629486
 C  -2.46671597  -0.08946306   2.10492489
 C  -1.25480003  -0.13794984   2.80714705
 C  -0.01779926  -0.06650455   2.16611432
 C   0.09884486   0.05237486  -3.56112573
 C  -1.06333377   0.29257954  -4.26470404
 C  -2.25393740   0.53549223  -3.56072200
 C  -2.28277199   0.49434173  -2.16552067
 C   2.40991447  -0.89564828   0.74015861
 C   1.92048497   1.55737648   0.20719646
 C   2.59864885  -0.45478443  -2.11238921
 H  -3.34678511   0.01784489   0.17728878
 H  -3.43113897  -0.16171765   2.60898369
 S  -1.32069167  -0.15618855   4.59325082
 H   0.89755356  -0.10865151   2.75474323
 H   1.02192655  -0.09769526  -4.11926105
 H  -1.05338400   0.31592443  -5.35648990
 H  -3.17360903   0.75809959  -4.10888651
 H  -3.23286473   0.69230018  -1.66876278
 H   3.39855022  -0.82769494   0.27048640
 H   2.06283821  -1.93836778   0.68787896
 H   2.55784295  -0.62615924   1.79404854
 H   2.90304135   1.66670818  -0.27233848
 H   2.02939861   1.77367706   1.28010962
 H   1.21585125   2.27606247  -0.23428825
 O   0.05647639  -1.00289382   4.84761098
 O  -2.56345995  -1.20726617   4.73633588
 H   0.37573864  -0.82402016   5.76620659
 H  -3.00003130  -1.07533086   5.61420309
 H   3.46894447   0.00409317  -1.62337873
 H   2.75387302  -1.55176388  -2.04007916
 H   2.61439900  -0.19738100  -3.17580937
 38
 Energy -1205.709562902
 C  -1.12923102   0.22569070  -1.41809151
 C  -1.17036195   0.09600941   0.04005096
 C   0.04008320   0.01972531   0.76922380
 C   1.39139414   0.07659292   0.06907065
 C   1.32300528  -0.15814158  -1.41566991
 C   0.11459682   0.01756454  -2.12725078
 C  -2.40287074   0.02283541   0.72759923
 C  -2.46484281  -0.08762176   2.10614368
 C  -1.25322504  -0.14016041   2.80799651
 C  -0.01551752  -0.06648196   2.16765050
 C   0.09671529   0.03384613  -3.55871722
 C  -1.06235793   0.29123310  -4.26188633
 C  -2.24798101   0.55559087  -3.55772574
 C  -2.27630883   0.51903566  -2.16214094
 C   2.43536870  -0.83650224   0.76104825
 C   1.89009657   1.58585835   0.16222901
 C   2.59017271  -0.51011583  -2.10187257
 H  -3.34398184   0.02462293   0.17752612
 H  -3.42930272  -0.16143610   2.60978391
 S  -1.31722947  -0.16900714   4.59406805
 H   0.89940141  -0.11334944   2.75638378
 H   1.01703390  -0.12986654  -4.11748605
 H  -1.05296824   0.31190226  -5.35373019
 H  -3.16442311   0.79142079  -4.10577273
 H  -3.22247928   0.73448845  -1.66492199
 H   3.42016805  -0.75773444   0.28496419
 H   2.11518790  -1.88900432   0.74217504
 H   2.58294109  -0.53136677   1.80528615
 H   2.86560646   1.70296507  -0.33003716
 H   2.00463465   1.82987463   1.22863395
 H   1.16606460   2.27784230  -0.28999656
 O   0.05081981  -1.03265304   4.84102668
 O  -2.57132298  -1.20713414   4.73231888
 H   0.37354989  -0.86302034   5.76017921
 H  -3.00556390  -1.07567971   5.61140713
 H   3.46051581  -0.00789773  -1.65539022
 H   2.76067779  -1.59644271  -1.94950377
 H   2.59227769  -0.33062359  -3.18071746
 38
 Energy -1205.709484219
 C  -1.12736451   0.23359127  -1.41566969
 C  -1.16876333   0.10882165   0.04312460
 C   0.04201489   0.02921918   0.77192971
 C   1.39176115   0.09097779   0.06840609
 C   1.32011301  -0.17700634  -1.41093719
 C   0.11347837   0.00656048  -2.12403468
 C  -2.40105595   0.04081064   0.73086884
 C  -2.46283733  -0.07350899   2.10938321
 C  -1.25127680  -0.13670605   2.80988780
 C  -0.01314927  -0.06387358   2.16953768
 C   0.09584084   0.01719293  -3.55533060
 C  -1.06045203   0.28546182  -4.25953928
 C  -2.24346592   0.56373294  -3.55675129
 C  -2.27158701   0.53460191  -2.16070204
 C   2.45741243  -0.77874133   0.77925236
 C   1.86201351   1.61268828   0.12129375
 C   2.58036379  -0.56427892  -2.08890282
 H  -3.34234606   0.04822803   0.18107563
 H  -3.42736023  -0.14424393   2.61333512
 S  -1.31276514  -0.18487181   4.59576042
 H   0.90167966  -0.11871746   2.75750710
 H   1.01489426  -0.15548596  -4.11345119
 H  -1.05036779   0.30305647  -5.35143854
 H  -3.15782604   0.80519969  -4.10580176
 H  -3.21518627   0.76133677  -1.66350112
 H   3.43832049  -0.68949256   0.29691231
 H   2.16253409  -1.83885528   0.79059248
 H   2.60345835  -0.44172396   1.81391280
 H   2.83111992   1.73580508  -0.38232211
 H   1.98077635   1.88246666   1.18103484
 H   1.12115971   2.27974770  -0.34072958
 O   0.04658016  -1.06583013   4.82950549
 O  -2.57748458  -1.21173706   4.72368995
 H   0.37289681  -0.91080644   5.74997608
 H  -3.00869606  -1.08621626   5.60513642
 H   3.44986779  -0.01811359  -1.69271406
 H   2.77050835  -1.63224219  -1.85452074
 H   2.56603363  -0.46750932  -3.17777658
 38
 Energy -1205.709369582
 C  -1.12639499   0.23375015  -1.41389284
 C  -1.16594388   0.12084401   0.04667597
 C   0.04532935   0.03104803   0.77465296
 C   1.39326079   0.09662530   0.06719349
 C   1.31892690  -0.19100469  -1.40766283
 C   0.11463287   0.00735062  -2.12181047
 C  -2.39701364   0.07677840   0.73790705
 C  -2.45778211  -0.03811082   2.11637102
 C  -1.24670914  -0.13030096   2.81385978
 C  -0.00835178  -0.07169453   2.17170673
 C   0.10129614   0.02758548  -3.55259435
 C  -1.05481105   0.29249547  -4.25873207
 C  -2.24345756   0.54837657  -3.55765560
 C  -2.27337061   0.51749636  -2.16157962
 C   2.47885574  -0.73306056   0.79141803
 C   1.83717140   1.62951060   0.08312340
 C   2.56993707  -0.61198541  -2.08105344
 H  -3.33997202   0.10481951   0.19194788
 H  -3.42280747  -0.08977245   2.62170342
 S  -1.31354461  -0.19901996   4.59911916
 H   0.90637340  -0.14496677   2.75770359
 H   1.02382108  -0.13262680  -4.10876688
 H  -1.04110411   0.31989045  -5.35038024
 H  -3.16066289   0.77648264  -4.10763231
 H  -3.22160407   0.73022318  -1.66734948
 H   3.45556054  -0.63482526   0.30228112
 H   2.20761818  -1.79892601   0.82984102
 H   2.62399344  -0.36778383   1.81670995
 H   2.79705536   1.75893135  -0.43658807
 H   1.96576467   1.91995952   1.13626624
 H   1.07820128   2.27385438  -0.38122918
 O   0.04040701  -1.08918410   4.82777629
 O  -2.58379736  -1.22120294   4.70982177
 H   0.36349691  -0.94681123   5.75140582
 H  -3.01754044  -1.10449269   5.59127080
 H   3.44770201  -0.06070182  -1.70996258
 H   2.75230053  -1.67220318  -1.80833415
 H   2.54788220  -0.55570608  -3.17252912
 38
 Energy -1205.708919285
 C  -1.12486488   0.22533495  -1.41187314
 C  -1.16150790   0.12411276   0.05046081
 C   0.05021011   0.02242594   0.77772585
 C   1.39592223   0.08988201   0.06499597
 C   1.32093792  -0.20099439  -1.40727851
 C   0.11761453   0.01422770  -2.12063538
 C  -2.39071767   0.11061596   0.74580065
 C  -2.45096959  -0.00218878   2.12426124
 C  -1.24163317  -0.12781341   2.81917902
 C  -0.00297197  -0.08965460   2.17486178
 C   0.10930082   0.05583333  -3.55003524
 C  -1.04816742   0.31284484  -4.25706071
 C  -2.24493116   0.52838179  -3.55697267
 C  -2.27699330   0.48378879  -2.16153669
 C   2.49823031  -0.70095950   0.80304104
 C   1.81775309   1.63303973   0.03552619
 C   2.56232459  -0.63683727  -2.08889378
 H  -3.33482140   0.16481395   0.20424845
 H  -3.41635200  -0.02813580   2.63101422
 S  -1.31983471  -0.20646174   4.60436801
 H   0.91071361  -0.18287508   2.75962568
 H   1.03622052  -0.08203956  -4.10492663
 H  -1.03027940   0.35977234  -5.34798139
 H  -3.16634494   0.73917223  -4.10674114
 H  -3.23225351   0.66830778  -1.67001374
 H   3.47307584  -0.59776809   0.31144915
 H   2.24874193  -1.77076745   0.86808567
 H   2.63884161  -0.30670678   1.81832291
 H   2.75836272   1.76697404  -0.51754319
 H   1.97650256   1.94278739   1.07919915
 H   1.03362089   2.25551941  -0.41602422
 O   0.03117089  -1.09835088   4.84025569
 O  -2.59125355  -1.22922297   4.70070009
 H   0.34782844  -0.95885312   5.76649612
 H  -3.03111480  -1.11691497   5.57972325
 H   3.46674123  -0.19567898  -1.64761491
 H   2.65388313  -1.73184601  -1.92442050
 H   2.57374386  -0.47421169  -3.17060907
 38
 Energy -1205.707907806
 C  -1.12302966   0.21769560  -1.40936045
 C  -1.15864512   0.12449025   0.05404780
 C   0.05325758   0.01385373   0.78123975
 C   1.39674474   0.07868804   0.06376066
 C   1.32324555  -0.21250904  -1.40599446
 C   0.12054312   0.01913632  -2.11802118
 C  -2.38645130   0.13266452   0.75176683
 C  -2.44699151   0.02077359   2.13027474
 C  -1.23999778  -0.13034032   2.82397040
 C  -0.00098057  -0.10723086   2.17829187
 C   0.11813058   0.08063014  -3.54542868
 C  -1.03931689   0.33401640  -4.25381081
 C  -2.24269509   0.51626497  -3.55589375
 C  -2.27815518   0.45805246  -2.16136769
 C   2.51046942  -0.67599995   0.81844042
 C   1.80384833   1.62911070  -0.02204300
 C   2.55838415  -0.64553370  -2.10338431
 H  -3.33043388   0.20681766   0.21263421
 H  -3.41252340   0.01392147   2.63760774
 S  -1.32638568  -0.21044036   4.60944504
 H   0.91133145  -0.21648353   2.76225696
 H   1.04857787  -0.04240171  -4.09807623
 H  -1.01742146   0.39851872  -5.34374714
 H  -3.16629781   0.71451032  -4.10654177
 H  -3.23884598   0.61918906  -1.67249425
 H   3.48586492  -0.56767922   0.32937467
 H   2.28018661  -1.74824819   0.90771624
 H   2.64180860  -0.25438230   1.82409404
 H   2.70279781   1.76495594  -0.64049555
 H   2.03400524   1.95395448   1.00389981
 H   0.98299142   2.23472632  -0.42807016
 O   0.02375764  -1.10072939   4.85379088
 O  -2.59721947  -1.23464699   4.70148511
 H   0.33589901  -0.95864207   5.78112554
 H  -3.04109450  -1.12162137   5.57843159
 H   3.47653137  -0.35681137  -1.57900970
 H   2.54726069  -1.75672406  -2.11732025
 H   2.62436195  -0.32158527  -3.14789737
 38
 Energy -1205.70630566
 C  -1.12062191   0.21407316  -1.40582178
 C  -1.15717093   0.12592353   0.05812398
 C   0.05456842   0.00603187   0.78538691
 C   1.39558510   0.06383147   0.06347208
 C   1.32551899  -0.22375781  -1.40321795
 C   0.12400986   0.02621204  -2.11383031
 C  -2.38406422   0.15056918   0.75713004
 C  -2.44541638   0.03730409   2.13555929
 C  -1.24078981  -0.13546003   2.82834930
 C  -0.00129511  -0.12528279   2.18198325
 C   0.12839181   0.10728667  -3.53851657
 C  -1.02966488   0.35266101  -4.24897537
 C  -2.23903192   0.50408593  -3.55434758
 C  -2.27760052   0.43898391  -2.16055784
 C   2.51492253  -0.66047679   0.83514227
 C   1.79287204   1.62050337  -0.09394812
 C   2.56046512  -0.64406978  -2.11307542
 H  -3.32724341   0.24180999   0.21932592
 H  -3.41085123   0.04587783   2.64325544
 S  -1.33251923  -0.21350042   4.61398169
 H   0.90937611  -0.24880635   2.76557308
 H   1.06271853  -0.00121479  -4.08799366
 H  -1.00446923   0.42991917  -5.33802397
 H  -3.16462789   0.68661937  -4.10699230
 H  -3.24265857   0.58071080  -1.67443204
 H   3.48848789  -0.56828246   0.33944786
 H   2.28712118  -1.72947767   0.96205588
 H   2.64879865  -0.20287002   1.82483274
 H   2.60344866   1.75931441  -0.82421919
 H   2.15811209   1.95177536   0.89009312
 H   0.92249479   2.21630148  -0.39683453
 O   0.01815559  -1.10086558   4.86451512
 O  -2.60251675  -1.23908364   4.70642217
 H   0.32750608  -0.95611487   5.79230839
 H  -3.04854384  -1.12262792   5.58183868
 H   3.47614217  -0.46193854  -1.54162697
 H   2.49305887  -1.74220754  -2.26369376
 H   2.66888632  -0.20256293  -3.11158930
 38
 Energy -1205.703734936
 C  -1.11836921   0.21543570  -1.40145384
 C  -1.15715156   0.12700055   0.06221520
 C   0.05405002  -0.00300327   0.78950775
 C   1.39334351   0.04444041   0.06508689
 C   1.32942710  -0.22831345  -1.39850687
 C   0.12783690   0.03975952  -2.10744573
 C  -2.38361819   0.16351553   0.76175097
 C  -2.44621572   0.04831596   2.13996896
 C  -1.24364678  -0.14059844   2.83244693
 C  -0.00396712  -0.14252336   2.18554724
 C   0.13843131   0.13430893  -3.52849799
 C  -1.02138353   0.36361298  -4.24229801
 C  -2.23540566   0.49280946  -3.55214349
 C  -2.27668024   0.42738041  -2.15893038
 C   2.51423906  -0.65656998   0.85185736
 C   1.78374945   1.60571532  -0.17793808
 C   2.56919473  -0.63125973  -2.11497313
 H  -3.32554640   0.26872449   0.22437543
 H  -3.41153324   0.06885055   2.64781355
 S  -1.33743497  -0.21534758   4.61805926
 H   0.90496333  -0.27691916   2.76936360
 H   1.07626491   0.03825854  -4.07455337
 H  -0.99341192   0.44332174  -5.33104809
 H  -3.16214826   0.65896587  -4.10782734
 H  -3.24501597   0.55376160  -1.67513695
 H   3.48593846  -0.59003639   0.34892953
 H   2.27911923  -1.71920429   1.01498301
 H   2.65459961  -0.16720017   1.82570779
 H   2.47057020   1.74504919  -1.02560233
 H   2.30639717   1.93927030   0.73163958
 H   0.87717114   2.19864427  -0.34949006
 O   0.01471533  -1.09979112   4.87112279
 O  -2.60675025  -1.24195080   4.71113613
 H   0.32305302  -0.95304394   5.79891610
 H  -3.05287470  -1.12548143   5.58654551
 H   3.47773396  -0.50277219  -1.51904972
 H   2.48283627  -1.71349669  -2.34315358
 H   2.70166155  -0.12255677  -3.07879787
 38
 Energy -1205.699929084
 C  -1.11694191   0.21972002  -1.39788312
 C  -1.15822086   0.12673107   0.06452227
 C   0.05142081  -0.01537641   0.79352864
 C   1.38848591   0.01285425   0.07054697
 C   1.33745584  -0.21666264  -1.38812355
 C   0.13142220   0.06137254  -2.09842583
 C  -2.38417761   0.17247630   0.76484327
 C  -2.44797308   0.05462907   2.14247624
 C  -1.24727978  -0.14375574   2.83676671
 C  -0.00814473  -0.15686374   2.18979380
 C   0.14687203   0.15715148  -3.51478867
 C  -1.01534316   0.36673448  -4.23334341
 C  -2.23337188   0.48554781  -3.55031793
 C  -2.27716476   0.42045872  -2.15816661
 C   2.51378607  -0.66326456   0.86839874
 C   1.77633576   1.59113097  -0.27324787
 C   2.58083057  -0.61088687  -2.10906558
 H  -3.32464151   0.28982926   0.22748934
 H  -3.41347356   0.08309554   2.64973442
 S  -1.34080378  -0.21604096   4.62170340
 H   0.89942450  -0.29812166   2.77397394
 H   1.08642426   0.06703327  -4.05905281
 H  -0.98379144   0.43872158  -5.32257371
 H  -3.15956614   0.63950146  -4.11018403
 H  -3.24796624   0.53324175  -1.67596841
 H   3.48345290  -0.61136203   0.36039351
 H   2.27729543  -1.72217413   1.05385508
 H   2.65555278  -0.15470586   1.83227209
 H   2.35231425   1.72778488  -1.20009886
 H   2.41931012   1.91530009   0.55909634
 H   0.85476304   2.18087796  -0.33565303
 O   0.01306510  -1.09857662   4.87451856
 O  -2.60955324  -1.24347544   4.71383902
 H   0.32126114  -0.95160192   5.80227722
 H  -3.05550444  -1.12893968   5.58956244
 H   3.48522750  -0.51401850  -1.50147076
 H   2.48053893  -1.68147917  -2.37759838
 H   2.72813514  -0.06538771  -3.05055697
 38
 Energy -1205.694469649
 C  -1.11581937   0.22351705  -1.39639103
 C  -1.15933159   0.12574227   0.06373745
 C   0.04729231  -0.03002336   0.79784493
 C   1.37653467  -0.04192263   0.08167925
 C   1.35133718  -0.18327052  -1.36860918
 C   0.13379743   0.08479194  -2.08916031
 C  -2.38454237   0.17843134   0.76611397
 C  -2.44910462   0.05762877   2.14267151
 C  -1.25009472  -0.14480067   2.84131734
 C  -0.01229186  -0.16680241   2.19552132
 C   0.15295323   0.17209532  -3.50052439
 C  -1.01205666   0.36591989  -4.22412473
 C  -2.23351128   0.48237350  -3.54928608
 C  -2.27907600   0.41613897  -2.15920941
 C   2.51450301  -0.67607777   0.88337410
 C   1.77368209   1.59122683  -0.37429104
 C   2.59069151  -0.59055182  -2.09848589
 H  -3.32390109   0.30500937   0.22906544
 H  -3.41518516   0.08988901   2.64892304
 S  -1.34279242  -0.21604484   4.62459958
 H   0.89400075  -0.31259747   2.78040983
 H   1.09273480   0.08236005  -4.04446906
 H  -0.97563660   0.42767031  -5.31381621
 H  -3.15800237   0.63016200  -4.11303505
 H  -3.25102717   0.51857823  -1.67690413
 H   3.47922847  -0.62361452   0.36739170
 H   2.29054943  -1.73596552   1.08230286
 H   2.65229493  -0.15775249   1.84260800
 H   2.28879764   1.74055721  -1.33367611
 H   2.47803992   1.86734588   0.42401162
 H   0.84335601   2.16756884  -0.35622270
 O   0.01258241  -1.09779835   4.87604295
 O  -2.61105776  -1.24420416   4.71481871
 H   0.32030559  -0.95128882   5.80407011
 H  -3.05740118  -1.13222790   5.59076305
 H   3.49838067  -0.51822791  -1.49224139
 H   2.46685635  -1.65279989  -2.38367229
 H   2.74698257  -0.02654890  -3.02716077
 38
 Energy -1205.688744866
 C  -1.11482196   0.22602825  -1.39592401
 C  -1.15986204   0.12476267   0.06097165
 C   0.04404309  -0.04431361   0.80224424
 C   1.35873665  -0.11072974   0.09844153
 C   1.36920587  -0.13409564  -1.34242590
 C   0.13496726   0.10369837  -2.08165940
 C  -2.38459480   0.18237580   0.76625557
 C  -2.44948983   0.05913413   2.14143362
 C  -1.25160490  -0.14499758   2.84550736
 C  -0.01580533  -0.17362931   2.20177787
 C   0.15734543   0.18062834  -3.48871262
 C  -1.01046068   0.36455848  -4.21655971
 C  -2.23470690   0.48115606  -3.54851654
 C  -2.28165652   0.41335473  -2.16100479
 C   2.51430793  -0.68888516   0.89536382
 C   1.77542522   1.60131011  -0.47238181
 C   2.59718461  -0.57471505  -2.08715597
 H  -3.32290616   0.31469352   0.22886527
 H  -3.41612773   0.09305102   2.64668258
 S  -1.34397408  -0.21585530   4.62695730
 H   0.88996584  -0.32176754   2.78659248
 H   1.09636518   0.08972421  -4.03381830
 H  -0.97017917   0.41787206  -5.30678108
 H  -3.15737497   0.62566662  -4.11565744
 H  -3.25430931   0.50880191  -1.67855378
 H   3.47101647  -0.62738162   0.36679785
 H   2.31165726  -1.75274978   1.10194916
 H   2.64649505  -0.16689355   1.85315855
 H   2.27015725   1.79748405  -1.43375916
 H   2.49927196   1.79773198   0.32985937
 H   0.83808728   2.15743377  -0.38689214
 O   0.01241701  -1.09738636   4.87674236
 O  -2.61177880  -1.24445391   4.71492238
 H   0.32045865  -0.95114069   5.80470222
 H  -3.05817179  -1.13524031   5.59118426
 H   3.51375334  -0.52015155  -1.49201549
 H   2.44706538  -1.63036523  -2.37729652
 H   2.75800494  -0.00181494  -3.00942657
 38
 Energy -1205.68636042
 C  -1.11417002   0.22796694  -1.39508697
 C  -1.16012985   0.12368605   0.05740680
 C   0.04268769  -0.05957509   0.80627987
 C   1.33908758  -0.17834769   0.11832764
 C   1.38847869  -0.07537814  -1.31412318
 C   0.13661746   0.11882120  -2.07493692
 C  -2.38481049   0.18559723   0.76603971
 C  -2.44991718   0.06023627   2.13956461
 C  -1.25243039  -0.14516294   2.84933889
 C  -0.01931549  -0.18015617   2.20874951
 C   0.16120304   0.18683155  -3.47857966
 C  -1.00893538   0.36337578  -4.20986021
 C  -2.23611651   0.48046794  -3.54739771
 C  -2.28451282   0.41100069  -2.16238870
 C   2.51208750  -0.70097179   0.90575185
 C   1.77908105   1.60795184  -0.56796207
 C   2.60134350  -0.56185440  -2.07524654
 H  -3.32235958   0.32304989   0.22874250
 H  -3.41701441   0.09550231   2.64431536
 S  -1.34486309  -0.21564552   4.62933730
 H   0.88617398  -0.32958653   2.79385154
 H   1.10005851   0.09602684  -4.02388265
 H  -0.96523785   0.41048849  -5.30040618
 H  -3.15698759   0.62358826  -4.11727967
 H  -3.25761850   0.50136535  -1.67970284
 H   3.46034047  -0.62682715   0.36482671
 H   2.33389603  -1.77014165   1.11664937
 H   2.63786797  -0.18041473   1.86521679
 H   2.26683302   1.88234085  -1.51415259
 H   2.50583550   1.72671570   0.24559594
 H   0.84108899   2.14821063  -0.41713488
 O   0.01200049  -1.09709759   4.87744075
 O  -2.61226792  -1.24453302   4.71492707
 H   0.32013184  -0.95259044   5.80577506
 H  -3.05959949  -1.13885634   5.59120360
 H   3.52756815  -0.52026662  -1.49300246
 H   2.42720217  -1.61202133  -2.36491072
 H   2.76670292   0.01620331  -2.99328695
 38
 Energy -1205.688353874
 C  -1.11381872   0.22970122  -1.39351159
 C  -1.16053459   0.12210806   0.05355382
 C   0.04245435  -0.07863062   0.80974219
 C   1.32004664  -0.23716925   0.13850767
 C   1.40736397  -0.01182643  -1.28722818
 C   0.14012531   0.13224378  -2.06791268
 C  -2.38550176   0.18910737   0.76554851
 C  -2.45080347   0.06160108   2.13710928
 C  -1.25311012  -0.14566538   2.85299460
 C  -0.02346999  -0.18899678   2.21665617
 C   0.16531277   0.19324387  -3.46891718
 C  -1.00684386   0.36228851  -4.20311311
 C  -2.23753377   0.47957187  -3.54576399
 C  -2.28756953   0.40824241  -2.16307464
 C   2.50766017  -0.71431203   0.91539281
 C   1.78489721   1.60915873  -0.66522572
 C   2.60387885  -0.54971914  -2.06224829
 H  -3.32232519   0.33304622   0.22879268
 H  -3.41821709   0.09924942   2.64154223
 S  -1.34578828  -0.21533683   4.63223463
 H   0.88194110  -0.33871493   2.80180252
 H   1.10432034   0.10411738  -4.01406730
 H  -0.96031155   0.40312645  -5.29400166
 H  -3.15656942   0.62116130  -4.11860748
 H  -3.26123935   0.49308144  -1.68046073
 H   3.44795103  -0.62221959   0.36401615
 H   2.35743577  -1.78971594   1.12613742
 H   2.62629360  -0.19933215   1.87897915
 H   2.25598887   1.97175955  -1.59128829
 H   2.51905049   1.67614063   0.14766332
 H   0.85544753   2.14285141  -0.44698566
 O   0.01112512  -1.09689491   4.87843677
 O  -2.61272732  -1.24460752   4.71518242
 H   0.32032961  -0.95286579   5.80669096
 H  -3.06046360  -1.14103856   5.59168841
 H   3.53897626  -0.51781889  -1.49240276
 H   2.40836972  -1.59559790  -2.34825991
 H   2.77430268   0.03000693  -2.97818415
 38
 Energy -1205.691958498
 C  -1.11339926   0.23106447  -1.39093931
 C  -1.16137307   0.11899244   0.05063160
 C   0.04143389  -0.10347906   0.81279116
 C   1.30524818  -0.27913939   0.15532674
 C   1.42299703   0.04530209  -1.26620746
 C   0.14508471   0.14537177  -2.06009262
 C  -2.38675461   0.19391388   0.76508456
 C  -2.45267863   0.06448168   2.13476575
 C  -1.25514429  -0.14761357   2.85673933
 C  -0.02921741  -0.20493852   2.22479086
 C   0.17028348   0.20248320  -3.45868853
 C  -1.00379305   0.36173494  -4.19548659
 C  -2.23846749   0.47720629  -3.54345803
 C  -2.29046028   0.40389601  -2.16266676
 C   2.50126736  -0.73040989   0.92359245
 C   1.79687053   1.61550358  -0.76646691
 C   2.60534451  -0.53845019  -2.04763383
 H  -3.32230108   0.34810698   0.22902316
 H  -3.42023829   0.10820299   2.63872219
 S  -1.34740543  -0.21486790   4.63644121
 H   0.87610778  -0.35559066   2.80966695
 H   1.10963111   0.11718289  -4.00383197
 H  -0.95476441   0.39509978  -5.28676375
 H  -3.15578863   0.61459127  -4.11991098
 H  -3.26524400   0.48041990  -1.68089836
 H   3.43638878  -0.61181046   0.36845326
 H   2.38083450  -1.81324349   1.12289097
 H   2.60990748  -0.22925267   1.89579586
 H   2.21651390   2.03877980  -1.69252598
 H   2.56476164   1.66406668   0.01674618
 H   0.88715575   2.15013875  -0.47273615
 O   0.00940539  -1.09633603   4.88046085
 O  -2.61344339  -1.24469514   4.71617247
 H   0.32240606  -0.95050547   5.80731057
 H  -3.06103323  -1.14535722   5.59333428
 H   3.54686952  -0.51127609  -1.48718574
 H   2.39344237  -1.58219838  -2.32609477
 H   2.78077051   0.03738899  -2.96513898
 38
 Energy -1205.694586836
 C  -1.11281170   0.23100564  -1.38686838
 C  -1.16262046   0.11412290   0.05085355
 C   0.03929165  -0.12882084   0.81538978
 C   1.29889975  -0.29418888   0.16541798
 C   1.43302617   0.08292806  -1.25458223
 C   0.14919575   0.15730551  -2.05189731
 C  -2.38818349   0.20123734   0.76622465
 C  -2.45581600   0.07129529   2.13475742
 C  -1.25988041  -0.15412803   2.86027035
 C  -0.03707179  -0.23192332   2.23081304
 C   0.17570233   0.21736532  -3.44844368
 C  -0.99949341   0.36404267  -4.18737053
 C  -2.23813341   0.47107567  -3.54005160
 C  -2.29225776   0.39599660  -2.16054892
 C   2.49563798  -0.74460368   0.92738995
 C   1.81806176   1.63586280  -0.86475625
 C   2.60648716  -0.53493318  -2.03240207
 H  -3.32133450   0.37102260   0.23076898
 H  -3.42296205   0.12823491   2.63853804
 S  -1.35117047  -0.21493090   4.64163638
 H   0.86614854  -0.38989219   2.81673677
 H   1.11651727   0.14072477  -3.99238876
 H  -0.94800083   0.39298309  -5.27873669
 H  -3.15442408   0.60039264  -4.11982964
 H  -3.26840078   0.46091468  -1.67989095
 H   3.43242954  -0.58290641   0.38568033
 H   2.40327808  -1.83841492   1.08299925
 H   2.58467237  -0.28358743   1.92103618
 H   2.14244048   2.07082211  -1.82280701
 H   2.65158374   1.68854121  -0.15121610
 H   0.94274239   2.17624026  -0.48470184
 O   0.00590732  -1.09515905   4.88585392
 O  -2.61587166  -1.24567398   4.72006846
 H   0.32210568  -0.94569998   5.81113759
 H  -3.06293185  -1.15206479   5.59822719
 H   3.55026215  -0.50331093  -1.47535849
 H   2.38655490  -1.58078955  -2.29445637
 H   2.78591738   0.02753387  -2.95721165
 38
 Energy -1205.696131388
 C  -1.11186499   0.22821534  -1.38234091
 C  -1.16271132   0.11103154   0.05361642
 C   0.03902463  -0.14385875   0.81801373
 C   1.29954104  -0.28683338   0.17091822
 C   1.43998038   0.10610203  -1.25045112
 C   0.15181166   0.16723513  -2.04560877
 C  -2.38795623   0.21258483   0.76927716
 C  -2.45808024   0.08211820   2.13715342
 C  -1.26550894  -0.16671863   2.86293780
 C  -0.04459881  -0.26189760   2.23437652
 C   0.17978984   0.23841172  -3.44080582
 C  -0.99606505   0.37234608  -4.18093258
 C  -2.23788401   0.45967906  -3.53589434
 C  -2.29318781   0.38137459  -2.15733038
 C   2.49720080  -0.74623586   0.92196861
 C   1.84486336   1.65779951  -0.94953234
 C   2.60418954  -0.54849405  -2.01880857
 H  -3.31758401   0.40099388   0.23393803
 H  -3.42402740   0.15733286   2.64111964
 S  -1.35825060  -0.21727798   4.64572537
 H   0.85491426  -0.43273018   2.82199353
 H   1.12250345   0.17712898  -3.98362214
 H  -0.94313881   0.40494426  -5.27218258
 H  -3.15459933   0.57650845  -4.11761068
 H  -3.27078546   0.43032695  -1.67782561
 H   3.43713354  -0.49703233   0.41858561
 H   2.45380140  -1.85406327   0.97145781
 H   2.54742042  -0.37936877   1.95538119
 H   2.07197590   2.08004720  -1.94020867
 H   2.74116015   1.71732294  -0.31701534
 H   1.01261052   2.21072796  -0.49558313
 O  -0.00076873  -1.09413605   4.89700101
 O  -2.62164065  -1.24903791   4.72899983
 H   0.31642212  -0.93644928   5.82056226
 H  -3.06837465  -1.15290296   5.60709422
 H   3.55029803  -0.50735816  -1.46622562
 H   2.37479427  -1.59948343  -2.25049307
 H   2.78473370  -0.01337046  -2.95919607
 38
 Energy -1205.697125328
 C  -1.11064536   0.22354561  -1.37887535
 C  -1.16026350   0.11139094   0.05661503
 C   0.04211502  -0.14809058   0.82160214
 C   1.30287128  -0.27306989   0.17483742
 C   1.44492455   0.12215407  -1.24983244
 C   0.15339772   0.17721644  -2.04190007
 C  -2.38467649   0.22614135   0.77241995
 C  -2.45756894   0.09224700   2.13944904
 C  -1.26895422  -0.17794649   2.86532137
 C  -0.04808222  -0.28001073   2.23833011
 C   0.18168697   0.26342251  -3.43601673
 C  -0.99519629   0.38546786  -4.17619265
 C  -2.23954704   0.44451713  -3.53195670
 C  -2.29456787   0.36011710  -2.15420241
 C   2.50796421  -0.73599166   0.90772960
 C   1.87119255   1.66979921  -1.01416562
 C   2.59460562  -0.57707393  -2.00638018
 H  -3.31121301   0.43225085   0.23728680
 H  -3.42258883   0.18149247   2.64316247
 S  -1.36755311  -0.22150228   4.64872368
 H   0.84819947  -0.45883579   2.82819365
 H   1.12627405   0.22227450  -3.97786102
 H  -0.94176106   0.42867186  -5.26705837
 H  -3.15763300   0.54640364  -4.11426819
 H  -3.27316560   0.38824483  -1.67509354
 H   3.43814670  -0.34491030   0.47748963
 H   2.56062431  -1.83903840   0.79071888
 H   2.50364741  -0.52406679   1.98288983
 H   2.04657838   2.07480097  -2.02197501
 H   2.79940372   1.73295252  -0.42981781
 H   1.07071560   2.24155088  -0.52636005
 O  -0.01059385  -1.09463956   4.91170737
 O  -2.62952878  -1.25448227   4.73707721
 H   0.30425889  -0.92810272   5.83449511
 H  -3.07875760  -1.15161706   5.61316886
 H   3.54248398  -0.53775187  -1.45631214
 H   2.34437091  -1.62959353  -2.20694612
 H   2.78115430  -0.07350328  -2.96280389
 38
 Energy -1205.697681856
 C  -1.10988220   0.21577160  -1.37542546
 C  -1.15629693   0.11169674   0.06008538
 C   0.04754297  -0.14555963   0.82608678
 C   1.30682830  -0.26020202   0.17761494
 C   1.44831856   0.13322801  -1.25068278
 C   0.15397442   0.18953934  -2.03889291
 C  -2.37994382   0.23683561   0.77550323
 C  -2.45453445   0.10140921   2.14191800
 C  -1.26851574  -0.17944643   2.86885334
 C  -0.04644097  -0.28205510   2.24410700
 C   0.18159448   0.29673776  -3.43154784
 C  -0.99692643   0.40434265  -4.17085231
 C  -2.24327945   0.42443297  -3.52705914
 C  -2.29707570   0.33023864  -2.15023940
 C   2.52077798  -0.72367513   0.89322276
 C   1.90111108   1.67362715  -1.06728437
 C   2.57867217  -0.61309124  -1.99604574
 H  -3.30332916   0.45315165   0.23991340
 H  -3.41923866   0.19786545   2.64504619
 S  -1.37776916  -0.22615852   4.65277914
 H   0.84878598  -0.46065774   2.83568522
 H   1.12771752   0.28213600  -3.97257335
 H  -0.94402330   0.46378995  -5.26099642
 H  -3.16313964   0.50728423  -4.10959267
 H  -3.27617940   0.33109673  -1.67125295
 H   3.42489337  -0.19485534   0.55868147
 H   2.68184142  -1.78678836   0.61778461
 H   2.46853751  -0.67389972   1.98529004
 H   2.05734846   2.05819147  -2.08587602
 H   2.84391649   1.73536378  -0.50657181
 H   1.12286633   2.26943485  -0.57163120
 O  -0.02172881  -1.09748946   4.92362504
 O  -2.63834778  -1.26153057   4.73470979
 H   0.28770331  -0.93061336   5.84819709
 H  -3.09322235  -1.15701278   5.60771618
 H   3.52940313  -0.57538303  -1.45050160
 H   2.30381000  -1.66551327  -2.16279609
 H   2.76815435  -0.14469878  -2.96947539
 38
 Energy -1205.697868957
 C  -1.11004872   0.20402166  -1.37231303
 C  -1.15331346   0.10994704   0.06336049
 C   0.05290353  -0.13486924   0.83054068
 C   1.31112149  -0.24401795   0.18062585
 C   1.45091417   0.13816629  -1.25262336
 C   0.15356941   0.20400121  -2.03569284
 C  -2.37693804   0.23946610   0.77793001
 C  -2.45161910   0.10764206   2.14426253
 C  -1.26599921  -0.17308537   2.87226553
 C  -0.04223178  -0.27020688   2.24983103
 C   0.17879073   0.33956355  -3.42621319
 C  -1.00139824   0.43138778  -4.16424629
 C  -2.24861723   0.40225468  -3.52163359
 C  -2.30029362   0.29299076  -2.14616399
 C   2.52961098  -0.70031664   0.89329121
 C   1.94284828   1.66625188  -1.11074153
 C   2.55458637  -0.65813213  -1.99125709
 H  -3.29928706   0.45767518   0.24129832
 H  -3.41627142   0.20651240   2.64700624
 S  -1.38573093  -0.23160835   4.65588155
 H   0.85315023  -0.44446696   2.84271302
 H   1.12553176   0.35860232  -3.96657568
 H  -0.94968885   0.51392277  -5.25293450
 H  -3.17008014   0.46356574  -4.10427836
 H  -3.27888587   0.26068240  -1.66707786
 H   3.42325550  -0.14044583   0.57957405
 H   2.71939284  -1.75080370   0.59066622
 H   2.46849020  -0.68139700   1.98571209
 H   2.09143305   2.03004453  -2.13790222
 H   2.89599836   1.71642296  -0.56670389
 H   1.18822589   2.29102992  -0.61372432
 O  -0.03073942  -1.10321470   4.92902287
 O  -2.64538272  -1.26947016   4.72131001
 H   0.27267435  -0.94296792   5.85678919
 H  -3.10692393  -1.17208646   5.59164102
 H   3.51515871  -0.61622281  -1.46328509
 H   2.25651639  -1.71042166  -2.11265136
 H   2.73239548  -0.23195714  -2.98586967
 38
 Energy -1205.69795564
 C  -1.11144503   0.19970012  -1.37033175
 C  -1.15343929   0.10803167   0.06518042
 C   0.05521257  -0.11997267   0.83385631
 C   1.31422412  -0.22116037   0.18518566
 C   1.45139859   0.13628601  -1.25479531
 C   0.15210758   0.21477145  -2.03301686
 C  -2.37872816   0.22921276   0.77862187
 C  -2.45331315   0.09916272   2.14486259
 C  -1.26587751  -0.17138369   2.87404152
 C  -0.04024937  -0.25491925   2.25362033
 C   0.17628622   0.36857369  -3.42200977
 C  -1.00406867   0.45567531  -4.15962772
 C  -2.25147757   0.39922637  -3.51841925
 C  -2.30263131   0.27791333  -2.14416248
 C   2.53742469  -0.65339016   0.90652301
 C   1.98799202   1.64929740  -1.15165596
 C   2.52287118  -0.71446618  -1.98548335
 H  -3.30224666   0.43921261   0.24078429
 H  -3.41878954   0.19083038   2.64732221
 S  -1.38821734  -0.23830312   4.65740295
 H   0.85602353  -0.42236038   2.84725499
 H   1.12349104   0.40647006  -3.96109608
 H  -0.95297225   0.55483566  -5.24694935
 H  -3.17332526   0.45198590  -4.10131276
 H  -3.28090223   0.22867966  -1.66596391
 H   3.43661749  -0.13718966   0.54148009
 H   2.69743009  -1.72772816   0.67898283
 H   2.49503372  -0.55443742   1.99603793
 H   2.13545531   1.98991234  -2.18684030
 H   2.94805939   1.68485291  -0.61899525
 H   1.25715652   2.30560563  -0.65941647
 O  -0.03413571  -1.11231348   4.92754925
 O  -2.64853662  -1.27589194   4.71450260
 H   0.26783676  -0.95782430   5.85680289
 H  -3.11146852  -1.18362145   5.58463882
 H   3.49152422  -0.68628443  -1.47150854
 H   2.19118557  -1.75997313  -2.07194303
 H   2.69614567  -0.32206366  -2.99467980
 38
 Energy -1205.698005605
 C  -1.11323903   0.20553496  -1.36896138
 C  -1.15541667   0.10929117   0.06608241
 C   0.05505305  -0.10404733   0.83630672
 C   1.31561293  -0.19550031   0.19042701
 C   1.45074023   0.13123320  -1.25689410
 C   0.15043304   0.21838408  -2.03158460
 C  -2.38315817   0.21276623   0.77861198
 C  -2.45783962   0.08029864   2.14445115
 C  -1.26776442  -0.17524668   2.87511003
 C  -0.04051559  -0.24129301   2.25625460
 C   0.17529121   0.37410275  -3.42048853
 C  -1.00411717   0.46834761  -4.15814573
 C  -2.25193811   0.41572895  -3.51692986
 C  -2.30399830   0.29074616  -2.14318141
 C   2.54411179  -0.59360517   0.92460291
 C   2.02662808   1.62951588  -1.19826323
 C   2.49265684  -0.77205392  -1.97198837
 H  -3.30934764   0.40849670   0.24010979
 H  -3.42540873   0.15743398   2.64520448
 S  -1.38990415  -0.24686400   4.65849978
 H   0.85705629  -0.40144910   2.85011455
 H   1.12327857   0.41040595  -3.95869736
 H  -0.95264324   0.57164027  -5.24505730
 H  -3.17337775   0.47505073  -4.09984228
 H  -3.28284092   0.24675941  -1.66580730
 H   3.44601115  -0.12455869   0.50906531
 H   2.68035874  -1.68625211   0.78612921
 H   2.51855459  -0.40336066   2.00318833
 H   2.17125163   1.94310325  -2.24224620
 H   2.99305260   1.65498088  -0.67688669
 H   1.31816518   2.31602081  -0.71422339
 O  -0.03202588  -1.11586388   4.92581860
 O  -2.64629184  -1.28920273   4.71363268
 H   0.26932328  -0.96325383   5.85560781
 H  -3.10957136  -1.19999367   5.58389637
 H   3.46590249  -0.75809335  -1.46621004
 H   2.12917741  -1.80899599  -2.02577788
 H   2.66632754  -0.41277845  -2.99347111
 38
 Energy -1205.698053846
 C  -1.11472399   0.21428827  -1.36778407
 C  -1.15756347   0.11415653   0.06690969
 C   0.05393330  -0.08808601   0.83844387
 C   1.31609571  -0.16998694   0.19579384
 C   1.44998936   0.12635294  -1.25785886
 C   0.14917335   0.22001717  -2.03020361
 C  -2.38725938   0.20262294   0.77856503
 C  -2.46196821   0.06644975   2.14387533
 C  -1.26995738  -0.17793729   2.87568105
 C  -0.04148205  -0.22895876   2.25841876
 C   0.17501269   0.37129805  -3.41973097
 C  -1.00326368   0.47316750  -4.15771699
 C  -2.25154282   0.43214135  -3.51612908
 C  -2.30475249   0.30864342  -2.14240846
 C   2.54863451  -0.53233912   0.94420165
 C   2.06237532   1.60863686  -1.24281510
 C   2.46369683  -0.82604748  -1.95443596
 H  -3.31545105   0.38681239   0.23955080
 H  -3.43102487   0.13101515   2.64350929
 S  -1.39418568  -0.25716893   4.65871219
 H   0.85722521  -0.38451409   2.85208504
 H   1.12370699   0.40060225  -3.95747299
 H  -0.95112186   0.57527788  -5.24470515
 H  -3.17245779   0.49949953  -4.09900013
 H  -3.28414766   0.27534227  -1.66543882
 H   3.45352309  -0.11809127   0.48207195
 H   2.66058308  -1.63554549   0.90360967
 H   2.53819453  -0.24520801   2.00234882
 H   2.20503302   1.89526410  -2.29471165
 H   3.03382383   1.62462099  -0.73079158
 H   1.37521919   2.32365069  -0.76918860
 O  -0.02744766  -1.11221894   4.92550179
 O  -2.63915839  -1.31332994   4.70841959
 H   0.27080268  -0.95924680   5.85623793
 H  -3.10485867  -1.23200997   5.57816659
 H   3.43992436  -0.82573514  -1.45417039
 H   2.07078354  -1.85320570  -1.97770469
 H   2.63859827  -0.49838598  -2.98639611
 38
 Energy -1205.698083715
 C  -1.11585800   0.22636739  -1.36632036
 C  -1.15966878   0.12157557   0.06788963
 C   0.05243972  -0.07290220   0.84026850
 C   1.31606125  -0.14480668   0.20088369
 C   1.44951306   0.12397104  -1.25787770
 C   0.14840559   0.22461506  -2.02832521
 C  -2.39065077   0.19760048   0.77915394
 C  -2.46567792   0.05460142   2.14360807
 C  -1.27204951  -0.18198701   2.87597663
 C  -0.04265000  -0.21900070   2.26006023
 C   0.17546787   0.37004368  -3.41854371
 C  -1.00161933   0.47890604  -4.15711658
 C  -2.25033006   0.45045067  -3.51532575
 C  -2.30492515   0.32958360  -2.14150371
 C   2.55124723  -0.47327393   0.96290256
 C   2.10012625   1.58667406  -1.28567036
 C   2.43279622  -0.87744385  -1.93471208
 H  -3.32030312   0.37372216   0.23996893
 H  -3.43582007   0.10783627   2.64244759
 S  -1.39761527  -0.27108405   4.65855507
 H   0.85731536  -0.37146764   2.85297720
 H   1.12489164   0.39116139  -3.95568357
 H  -0.94879958   0.57843570  -5.24431337
 H  -3.17060730   0.52531881  -4.09828381
 H  -3.28477374   0.30683007  -1.66492175
 H   3.45885432  -0.11403549   0.46352354
 H   2.64131953  -1.57758009   1.01715189
 H   2.55293081  -0.09607232   1.99360185
 H   2.24105351   1.84656928  -2.34461046
 H   3.07638652   1.59082595  -0.78288594
 H   1.43629947   2.33044836  -0.82296485
 O  -0.02441461  -1.11646071   4.92287395
 O  -2.63382314  -1.33773090   4.70192088
 H   0.27186498  -0.96515937   5.85452097
 H  -3.10122694  -1.26433856   5.57146046
 H   3.40934821  -0.89662099  -1.43538087
 H   2.00711737  -1.89158336  -1.93392641
 H   2.61335621  -0.57729186  -2.97419908
 38
 Energy -1205.698135359
 C  -1.11713299   0.23618926  -1.36552560
 C  -1.16238156   0.12530267   0.06804382
 C   0.05009390  -0.06154360   0.84111675
 C   1.31506738  -0.12324605   0.20492285
 C   1.44883246   0.12132669  -1.25756193
 C   0.14773798   0.23011145  -2.02668520
 C  -2.39471896   0.18846967   0.77875124
 C  -2.46838399   0.04344021   2.14300332
 C  -1.27316225  -0.18501104   2.87595668
 C  -0.04329663  -0.21109894   2.26084683
 C   0.17615394   0.37294974  -3.41718927
 C  -0.99976430   0.48888869  -4.15637991
 C  -2.24895358   0.46963194  -3.51492012
 C  -2.30513315   0.34824551  -2.14126290
 C   2.55143635  -0.41698934   0.98196999
 C   2.13823588   1.56176437  -1.32383390
 C   2.40072991  -0.92669564  -1.91455587
 H  -3.32607367   0.35527924   0.23960940
 H  -3.43919738   0.08676127   2.64155392
 S  -1.39976566  -0.28275370   4.65816069
 H   0.85857666  -0.36049689   2.85215494
 H   1.12632401   0.38861476  -3.95352501
 H  -0.94583557   0.58844926  -5.24351604
 H  -3.16830352   0.55193560  -4.09834453
 H  -3.28538474   0.33359002  -1.66526152
 H   3.46310420  -0.13500853   0.44390523
 H   2.60923557  -1.51062795   1.15432480
 H   2.57053949   0.06901889   1.96752587
 H   2.28166332   1.79576966  -2.38835534
 H   3.11689042   1.55287849  -0.82600976
 H   1.49678238   2.33328183  -0.87502310
 O  -0.02077706  -1.11938785   4.91981731
 O  -2.62846739  -1.35817639   4.69597049
 H   0.27366062  -0.97022071   5.85239993
 H  -3.09710817  -1.29170852   5.56541179
 H   3.37881621  -0.96148710  -1.41894416
 H   1.94585332  -1.92753858  -1.88706373
 H   2.58164496  -0.65525379  -2.96203321
 38
 Energy -1205.69818719
 C  -1.11854031   0.24181749  -1.36571978
 C  -1.16563749   0.12400441   0.06716331
 C   0.04718227  -0.05350970   0.84153420
 C   1.31368378  -0.10284485   0.20895088
 C   1.44823484   0.12045422  -1.25645741
 C   0.14750667   0.23701354  -2.02485050
 C  -2.39941615   0.17303132   0.77682895
 C  -2.47236227   0.02719306   2.14098489
 C  -1.27532077  -0.18852914   2.87542933
 C  -0.04491669  -0.20321370   2.26147388
 C   0.17813646   0.38082668  -3.41523506
 C  -0.99630491   0.50155185  -4.15582634
 C  -2.24649222   0.48534484  -3.51595041
 C  -2.30514795   0.36012740  -2.14277634
 C   2.55098448  -0.36286625   0.99879916
 C   2.17758614   1.53483981  -1.36091617
 C   2.36597033  -0.97477757  -1.89217639
 H  -3.33235487   0.32830435   0.23698065
 H  -3.44403509   0.05937379   2.63868768
 S  -1.40280900  -0.28940586   4.65748847
 H   0.85873953  -0.34517626   2.85214041
 H   1.12941577   0.39539523  -3.94994560
 H  -0.94073298   0.60398066  -5.24261252
 H  -3.16468345   0.57295996  -4.10042101
 H  -3.28609411   0.34871970  -1.66814190
 H   3.46482457  -0.14893419   0.43494479
 H   2.58477484  -1.43522417   1.27500443
 H   2.58401380   0.21476522   1.93492499
 H   2.32317616   1.74355706  -2.43023420
 H   3.15853216   1.51082339  -0.86835734
 H   1.56076952   2.33382376  -0.92566552
 O  -0.01578018  -1.11243139   4.91954054
 O  -2.62055401  -1.37726306   4.69302854
 H   0.27647741  -0.96135183   5.85248117
 H  -3.09079230  -1.31637736   5.56201968
 H   3.34445501  -1.02739999  -1.39874487
 H   1.88047315  -1.95999463  -1.83942708
 H   2.54746268  -0.73159087  -2.94669274
 38
 Energy -1205.698223411
 C  -1.11912689   0.24848717  -1.36568123
 C  -1.16818766   0.12287297   0.06635154
 C   0.04481519  -0.04449986   0.84248690
 C   1.31271580  -0.08093248   0.21327594
 C   1.44827085   0.12229353  -1.25490174
 C   0.14800313   0.24621271  -2.02293129
 C  -2.40377627   0.15507151   0.77409461
 C  -2.47678577   0.00736665   2.13795210
 C  -1.27813442  -0.19282342   2.87471640
 C  -0.04689783  -0.19422273   2.26269248
 C   0.18039276   0.39069686  -3.41321053
 C  -0.99275312   0.51548037  -4.15506101
 C  -2.24378083   0.50165661  -3.51650938
 C  -2.30453991   0.37226112  -2.14386435
 C   2.55076251  -0.31173554   1.01251918
 C   2.21884687   1.50643830  -1.39991260
 C   2.32924964  -1.02117537  -1.86574908
 H  -3.33804145   0.29707402   0.23290148
 H  -3.44964485   0.02592207   2.63402290
 S  -1.40871012  -0.29684072   4.65643918
 H   0.85836256  -0.32645379   2.85364809
 H   1.13265756   0.40423301  -3.94648137
 H  -0.93571086   0.62055626  -5.24151554
 H  -3.16097397   0.59410816  -4.10180555
 H  -3.28610882   0.36339591  -1.67047279
 H   3.46528958  -0.15221353   0.43272802
 H   2.56821588  -1.35925788   1.37036704
 H   2.59473329   0.33574436   1.90273659
 H   2.36822165   1.68709917  -2.47360388
 H   3.20095823   1.46697165  -0.91093779
 H   1.62828212   2.33401627  -0.98191126
 O  -0.01068574  -1.09983187   4.92219609
 O  -2.61028118  -1.40250280   4.68823768
 H   0.27700563  -0.94406325   5.85581237
 H  -3.08376309  -1.34897509   5.55596481
 H   3.31065738  -1.08500552  -1.37924959
 H   1.81662931  -1.98996379  -1.77859930
 H   2.50329753  -0.81289223  -2.92918295
 38
 Energy -1205.698249244
 C  -1.12043464   0.25345100  -1.36586673
 C  -1.17120315   0.11873414   0.06518129
 C   0.04213062  -0.03794392   0.84292361
 C   1.31133521  -0.06039781   0.21677374
 C   1.44756933   0.12523400  -1.25363115
 C   0.14777047   0.25598570  -2.02129712
 C  -2.40842278   0.13255859   0.77092127
 C  -2.48139843  -0.01610236   2.13464780
 C  -1.28113596  -0.19877186   2.87370792
 C  -0.04926762  -0.18655029   2.26338182
 C   0.18173072   0.40216310  -3.41135599
 C  -0.99035725   0.53042734  -4.15420596
 C  -2.24211667   0.51749512  -3.51692506
 C  -2.30477300   0.38243539  -2.14493798
 C   2.55024586  -0.26291874   1.02340750
 C   2.25725360   1.47767642  -1.43629920
 C   2.29164600  -1.06288626  -1.84010784
 H  -3.34390308   0.25979025   0.22815151
 H  -3.45526596  -0.01190700   2.62909681
 S  -1.41314093  -0.30187656   4.65540740
 H   0.85723856  -0.30708081   2.85507591
 H   1.13480710   0.41575577  -3.94339319
 H  -0.93202583   0.63893188  -5.24025610
 H  -3.15842337   0.61460163  -4.10285554
 H  -3.28687980   0.37470343  -1.67265546
 H   3.46443163  -0.15152198   0.43238517
 H   2.55599864  -1.28236550   1.45305335
 H   2.60387865   0.44478474   1.86740597
 H   2.41003007   1.63151991  -2.51345883
 H   3.24004024   1.42257504  -0.95036946
 H   1.69308974   2.33174445  -1.03535208
 O  -0.00253583  -1.08105562   4.92498535
 O  -2.59625973  -1.42736989   4.68729391
 H   0.28124838  -0.91852866   5.85864234
 H  -3.07209791  -1.38019605   5.55410297
 H   3.27311211  -1.14243005  -1.35585312
 H   1.75098307  -2.01351746  -1.72695363
 H   2.46268013  -0.88328807  -2.90948545
