 38
 Energy -1205.71044884
 C  -1.15455405   0.02789603  -1.44337172
 C  -1.19175158   0.08165046   0.02015866
 C   0.01878114   0.15366584   0.74910141
 C   1.37905751   0.15933435   0.06855296
 C   1.32977338   0.11294302  -1.42914857
 C   0.11353765   0.04893832  -2.13921771
 C  -2.42105848   0.06621832   0.72108348
 C  -2.47713466   0.11808760   2.10208442
 C  -1.26290128   0.17227513   2.80199224
 C  -0.03180274   0.21183794   2.15061255
 C   0.12045877   0.00254354  -3.57074541
 C  -1.05163804  -0.06382583  -4.29222776
 C  -2.27814196  -0.08864847  -3.60446320
 C  -2.32339565  -0.04349204  -2.21096724
 C   2.17922102  -1.10966607   0.54270244
 C   2.15297411   1.46112326   0.48142066
 C   2.62856445   0.13107530  -2.16233677
 H  -3.36680895   0.00850220   0.18328971
 H  -3.43977864   0.09368666   2.61429231
 S  -1.33213725   0.35687197   4.57870851
 H   0.88736201   0.26342114   2.73415942
 H   1.06967787   0.01994012  -4.10684099
 H  -1.03101574  -0.09830844  -5.38357629
 H  -3.21403703  -0.14377388  -4.16745615
 H  -3.30394516  -0.06514338  -1.73623426
 H   3.18684509  -1.13063400   0.10796225
 H   1.64932016  -2.03353216   0.26879817
 H   2.28824215  -1.07807060   1.63578578
 H   3.15751939   1.48655975   0.04025013
 H   2.27439127   1.48170487   1.57327076
 H   1.60190233   2.36066520   0.17065183
 O   0.08760214  -0.37986515   4.92390709
 O  -2.51698878  -0.73658400   4.84331478
 H   0.39531435  -0.07827833   5.81385447
 H  -2.96130576  -0.53213254   5.70331022
 H   3.49938374   0.15458632  -1.50052979
 H   2.71852133  -0.75427138  -2.81583548
 H   2.68125245   1.01345327  -2.82551639
 38
 Energy -1205.710425944
 C  -1.15369913   0.01615980  -1.44291513
 C  -1.19091284   0.07627165   0.02034058
 C   0.01966872   0.15138912   0.74900289
 C   1.37968868   0.15382950   0.06797569
 C   1.32927527   0.13413141  -1.43034187
 C   0.11310618   0.06241686  -2.13992760
 C  -2.42035626   0.06798397   0.72103899
 C  -2.47647726   0.12461748   2.10190026
 C  -1.26214819   0.17545624   2.80179762
 C  -0.03083679   0.21050855   2.15042517
 C   0.11887463   0.02813912  -3.57176854
 C  -1.05254577  -0.05853737  -4.29221778
 C  -2.27686921  -0.12095181  -3.60307212
 C  -2.32130064  -0.08333099  -2.20927760
 C   2.15399396  -1.14550499   0.50827709
 C   2.18040172   1.42560587   0.51454730
 C   2.62705248   0.17831582  -2.16403690
 H  -3.36633951   0.01561881   0.18305230
 H  -3.43932584   0.10720158   2.61399758
 S  -1.33013028   0.36667131   4.57785410
 H   0.88842777   0.26031612   2.73393057
 H   1.06665020   0.06984630  -4.10904616
 H  -1.03260311  -0.08381628  -5.38383055
 H  -3.21171983  -0.19898003  -4.16508355
 H  -3.30017668  -0.13441117  -1.73327658
 H   3.16213514  -1.17310739   0.07479345
 H   1.60702732  -2.05099878   0.20793449
 H   2.25838992  -1.14433743   1.60240105
 H   3.18273356   1.44615663   0.06841515
 H   2.31104110   1.41286450   1.60530003
 H   1.64513456   2.34437325   0.23383441
 O   0.08425685  -0.37923741   4.92537666
 O  -2.52293405  -0.71706457   4.84634208
 H   0.39422720  -0.07727432   5.81441862
 H  -2.96580128  -0.50617221   5.70551371
 H   3.49871251   0.16308671  -1.50299545
 H   2.71253418  -0.66864203  -2.86588423
 H   2.68314787   1.09721070  -2.77663485
 38
 Energy -1205.710408224
 C  -1.15180508   0.00159992  -1.44215261
 C  -1.18924404   0.06879611   0.02067471
 C   0.02105398   0.15016153   0.74923630
 C   1.38074716   0.14949096   0.06733461
 C   1.32893818   0.15685605  -1.43127419
 C   0.11294995   0.07530228  -2.14045627
 C  -2.41911464   0.06583115   0.72049732
 C  -2.47594875   0.12854808   2.10107769
 C  -1.26189013   0.17943849   2.80129791
 C  -0.03007008   0.21175946   2.15049229
 C   0.11638585   0.05356627  -3.57251984
 C  -1.05413526  -0.05529528  -4.29154040
 C  -2.27471790  -0.15796936  -3.60073608
 C  -2.31755196  -0.12819686  -2.20669562
 C   2.12733744  -1.17980765   0.47223353
 C   2.20944535   1.38844862   0.54655353
 C   2.62528321   0.23034871  -2.16481618
 H  -3.36479121   0.01629387   0.18168528
 H  -3.43913782   0.11653665   2.61269149
 S  -1.33050289   0.37824748   4.57650636
 H   0.88878917   0.26232640   2.73446284
 H   1.06159285   0.12172735  -4.11147148
 H  -1.03580189  -0.07089719  -5.38336371
 H  -3.20790479  -0.26068522  -4.16154299
 H  -3.29343150  -0.21043819  -1.72885524
 H   3.13484398  -1.21638768   0.03768544
 H   1.56125787  -2.06515709   0.14834912
 H   2.22894788  -1.20775115   1.56645098
 H   3.21045335   1.40096029   0.09744600
 H   2.34658408   1.34332705   1.63550556
 H   1.69310841   2.32608121   0.29401927
 O   0.08124000  -0.37069459   4.92838693
 O  -2.52727800  -0.70025733   4.84834163
 H   0.39154104  -0.06544484   5.81619006
 H  -2.96984356  -0.48453974   5.70647327
 H   3.49867236   0.16271581  -1.50892768
 H   2.70020337  -0.56423392  -2.92556325
 H   2.68972033   1.19101116  -2.71086673
 38
 Energy -1205.710310197
 C  -1.14902898  -0.01201398  -1.44153118
 C  -1.18737280   0.06150812   0.02085345
 C   0.02242896   0.14793496   0.74972423
 C   1.38168047   0.14502584   0.06689544
 C   1.32865710   0.18163436  -1.43150595
 C   0.11323163   0.08915234  -2.14075471
 C  -2.41793978   0.06373037   0.71922935
 C  -2.47592427   0.13190591   2.09957154
 C  -1.26236280   0.18210963   2.80058189
 C  -0.02980293   0.21145585   2.15079751
 C   0.11445303   0.07812748  -3.57294489
 C  -1.05463685  -0.05360505  -4.29073070
 C  -2.27068226  -0.19440264  -3.59873677
 C  -2.31204072  -0.17148727  -2.20451060
 C   2.09996242  -1.21399837   0.43143311
 C   2.23797940   1.34766670   0.58173767
 C   2.62317896   0.28564008  -2.16370275
 H  -3.36312622   0.01752794   0.17917666
 H  -3.43966461   0.12550134   2.61027720
 S  -1.33252087   0.38991557   4.57467920
 H   0.88839370   0.26254465   2.73560799
 H   1.05668272   0.17101807  -4.11336980
 H  -1.03782723  -0.06124394  -5.38266243
 H  -3.20145346  -0.32109443  -4.15865598
 H  -3.28413732  -0.28380624  -1.72495800
 H   3.10582707  -1.25888830  -0.00651328
 H   1.51413113  -2.07713709   0.08369922
 H   2.20026294  -1.27286324   1.52468665
 H   3.23742691   1.35415737   0.12941883
 H   2.38142998   1.26584905   1.66760313
 H   1.74146509   2.30405486   0.36177821
 O   0.07804885  -0.35865065   4.93182265
 O  -2.53073732  -0.68593457   4.85080435
 H   0.38764696  -0.04952153   5.81851210
 H  -2.97407638  -0.46529759   5.70728080
 H   3.49704667   0.18998638  -1.51193611
 H   2.70112238  -0.47044577  -2.96087607
 H   2.68515155   1.27301012  -2.66100834
 38
 Energy -1205.710222226
 C  -1.14624877  -0.02381673  -1.44064407
 C  -1.18538098   0.05571894   0.02125572
 C   0.02405205   0.14581311   0.75033750
 C   1.38265040   0.13942455   0.06608369
 C   1.32810599   0.20547748  -1.43165511
 C   0.11322035   0.10137347  -2.14095307
 C  -2.41659983   0.06339149   0.71821050
 C  -2.47563254   0.13645215   2.09834350
 C  -1.26250188   0.18537091   2.79999199
 C  -0.02916857   0.21120165   2.15120041
 C   0.11124661   0.09928987  -3.57315236
 C  -1.05652996  -0.05278470  -4.28936893
 C  -2.26735906  -0.22657562  -3.59608810
 C  -2.30656416  -0.20917297  -2.20167083
 C   2.07064006  -1.24837744   0.38853932
 C   2.26768783   1.30255444   0.61519687
 C   2.62043346   0.34242309  -2.16120841
 H  -3.36123934   0.02038616   0.17683438
 H  -3.43983444   0.13544106   2.60822543
 S  -1.33365938   0.40059730   4.57313292
 H   0.88830911   0.26251012   2.73686904
 H   1.04980735   0.21385218  -4.11560916
 H  -1.04158590  -0.05394392  -5.38135200
 H  -3.19567114  -0.37445640  -4.15487320
 H  -3.27434632  -0.34738124  -1.72003952
 H   3.07587039  -1.30079614  -0.05033982
 H   1.46649900  -2.08744206   0.01441166
 H   2.16618138  -1.34050501   1.48006937
 H   3.26346201   1.30528103   0.15516204
 H   2.42137977   1.17980408   1.69566763
 H   1.79007494   2.27651853   0.43372934
 O   0.07560628  -0.34831085   4.93467225
 O  -2.53354591  -0.67241681   4.85292824
 H   0.38531912  -0.03496781   5.81983480
 H  -2.97697322  -0.44776929   5.70831413
 H   3.49523200   0.19999977  -1.51883764
 H   2.69340386  -0.35671956  -3.00782772
 H   2.68757965   1.36257587  -2.58839216
 38
 Energy -1205.710112128
 C  -1.14342291  -0.03436258  -1.43965851
 C  -1.18339368   0.05195780   0.02175853
 C   0.02569297   0.14517807   0.75109912
 C   1.38354271   0.13286823   0.06527058
 C   1.32744288   0.22764150  -1.43139868
 C   0.11330532   0.11130695  -2.14102536
 C  -2.41523915   0.06578032   0.71711935
 C  -2.47530467   0.14329948   2.09704966
 C  -1.26262384   0.19087801   2.79938981
 C  -0.02850864   0.21355567   2.15167682
 C   0.10787678   0.11509275  -3.57312818
 C  -1.05850791  -0.05573163  -4.28771763
 C  -2.26417254  -0.25675890  -3.59332113
 C  -2.30110930  -0.24232524  -2.19864294
 C   2.03874377  -1.28219328   0.34663441
 C   2.29803098   1.25418985   0.64576440
 C   2.61706589   0.40157224  -2.15621973
 H  -3.35930345   0.02614165   0.17437482
 H  -3.43998923   0.14743727   2.60601943
 S  -1.33524287   0.41027241   4.57196603
 H   0.88821765   0.26552954   2.73821013
 H   1.04250058   0.24717024  -4.11804184
 H  -1.04520286  -0.05314668  -5.37971869
 H  -3.19004745  -0.42338466  -4.15087177
 H  -3.26461902  -0.40178053  -1.71482742
 H   3.04023348  -1.34667356  -0.09947546
 H   1.41231704  -2.09614369  -0.04565590
 H   2.13611601  -1.40263150   1.43535100
 H   3.29155516   1.24835818   0.18122126
 H   2.45695808   1.09389902   1.72046798
 H   1.84360640   2.24492415   0.49843132
 O   0.07427975  -0.33651976   4.93687481
 O  -2.53417885  -0.66355043   4.85287170
 H   0.38358566  -0.01916335   5.82072723
 H  -2.97811022  -0.43829408   5.70783604
 H   3.49241336   0.20111361  -1.52949372
 H   2.68286809  -0.22464744  -3.05710364
 H   2.69397534   1.45440921  -2.49540558
 38
 Energy -1205.709992156
 C  -1.14055552  -0.04244067  -1.43871328
 C  -1.18143243   0.05064289   0.02219278
 C   0.02729891   0.14575404   0.75192023
 C   1.38416603   0.12630531   0.06406489
 C   1.32654864   0.24988052  -1.43123915
 C   0.11350547   0.12062524  -2.14150139
 C  -2.41386957   0.07018639   0.71604463
 C  -2.47496930   0.15099704   2.09585802
 C  -1.26275384   0.19660066   2.79885714
 C  -0.02784475   0.21611466   2.15222068
 C   0.10422412   0.12637195  -3.57357381
 C  -1.06096647  -0.06238208  -4.28612812
 C  -2.26144658  -0.28497755  -3.59009285
 C  -2.29576215  -0.27082922  -2.19520253
 C   2.00476812  -1.31402858   0.30544061
 C   2.32865619   1.20379266   0.67287624
 C   2.61364179   0.46184158  -2.14781201
 H  -3.35730772   0.03386236   0.17186892
 H  -3.44014754   0.15952574   2.60391055
 S  -1.33733705   0.41846354   4.57110301
 H   0.88798843   0.26798875   2.73984287
 H   1.03477713   0.27132528  -4.12173657
 H  -1.04920874  -0.05925652  -5.37813881
 H  -3.18516418  -0.46842980  -4.14591912
 H  -3.25501154  -0.44764648  -1.70883746
 H   3.00005349  -1.39374558  -0.15236863
 H   1.35356235  -2.10214773  -0.09876854
 H   2.10817903  -1.45933848   1.39064673
 H   3.32174049   1.18250345   0.20802082
 H   2.48584248   1.01138117   1.74241924
 H   1.90296210   2.21089775   0.55247374
 O   0.07456801  -0.32284483   4.93779389
 O  -2.53246206  -0.65952722   4.85261955
 H   0.38174815  -0.00414181   5.82189530
 H  -2.97870550  -0.43382956   5.70625671
 H   3.48752001   0.19019023  -1.54507467
 H   2.66910464  -0.07303454  -3.10469184
 H   2.70863058   1.54272480  -2.37963933
 38
 Energy -1205.709899826
 C  -1.13790013  -0.04937342  -1.43802737
 C  -1.17980149   0.04895619   0.02252351
 C   0.02863986   0.14429691   0.75274778
 C   1.38459929   0.11845111   0.06284723
 C   1.32518273   0.27248615  -1.43045874
 C   0.11367009   0.12956668  -2.14183450
 C  -2.41277977   0.07374187   0.71491790
 C  -2.47481504   0.15713409   2.09466037
 C  -1.26306212   0.20057638   2.79835686
 C  -0.02739348   0.21649770   2.15275825
 C   0.10146886   0.13440080  -3.57385543
 C  -1.06211859  -0.07142043  -4.28481684
 C  -2.25829570  -0.31009368  -3.58756021
 C  -2.29066234  -0.29493613  -2.19240708
 C   1.97288579  -1.34372545   0.26311975
 C   2.35633062   1.15259314   0.69804016
 C   2.60851874   0.52655231  -2.13704870
 H  -3.35566542   0.04094167   0.16945246
 H  -3.44044418   0.17006408   2.60181925
 S  -1.33937946   0.42633372   4.57005803
 H   0.88764662   0.26810349   2.74133329
 H   1.02866254   0.28836781  -4.12470477
 H  -1.05106243  -0.07041712  -5.37684008
 H  -3.17998043  -0.50758055  -4.14195145
 H  -3.24625361  -0.48561472  -1.70391158
 H   2.96638971  -1.43105511  -0.19734245
 H   1.30464993  -2.10574497  -0.16251472
 H   2.07198688  -1.51974649   1.34425230
 H   3.34913025   1.11484890   0.23377170
 H   2.50953997   0.92992515   1.76223438
 H   1.95960769   2.17422057   0.60301530
 O   0.07571417  -0.30760656   4.93923885
 O  -2.52980045  -0.65645563   4.85344168
 H   0.38100998   0.01462297   5.82269089
 H  -2.97666716  -0.43170105   5.70702175
 H   3.48085319   0.18043621  -1.56948941
 H   2.65204265   0.09564826  -3.14401264
 H   2.72449326   1.62464595  -2.25062299
 38
 Energy -1205.709800673
 C  -1.13519439  -0.05539447  -1.43731246
 C  -1.17818903   0.04699349   0.02293157
 C   0.02998439   0.14189533   0.75375328
 C   1.38489172   0.10957100   0.06142215
 C   1.32354194   0.29533857  -1.42896973
 C   0.11375437   0.13984152  -2.14168090
 C  -2.41178864   0.07627558   0.71354943
 C  -2.47478124   0.16189197   2.09324323
 C  -1.26359595   0.20414442   2.79771370
 C  -0.02699385   0.21667258   2.15341290
 C   0.09951827   0.14319998  -3.57359903
 C  -1.06201523  -0.07978579  -4.28333748
 C  -2.25416548  -0.33346455  -3.58528915
 C  -2.28516850  -0.31734021  -2.18990743
 C   1.94087748  -1.37235952   0.21927695
 C   2.38304988   1.09779312   0.72322066
 C   2.60228144   0.58828179  -2.12610333
 H  -3.35412398   0.04670690   0.16684424
 H  -3.44091269   0.17840942   2.59944067
 S  -1.34355307   0.43471726   4.56857774
 H   0.88708853   0.26910229   2.74307716
 H   1.02363204   0.30538080  -4.12683747
 H  -1.05118545  -0.08127612  -5.37536150
 H  -3.17355979  -0.54405833  -4.13863498
 H  -3.23716502  -0.52121550  -1.69958728
 H   2.92941140  -1.46900453  -0.25027323
 H   1.25306278  -2.10797066  -0.22101977
 H   2.04241189  -1.57619147   1.29535051
 H   3.37243814   1.05085691   0.25265791
 H   2.53813764   0.83766782   1.77854827
 H   2.01152004   2.13161640   0.66333156
 O   0.07784751  -0.28433781   4.94234754
 O  -2.52382762  -0.65869296   4.85426133
 H   0.37935164   0.04501963   5.82444599
 H  -2.97349029  -0.43533232   5.70674414
 H   3.47314937   0.17765118  -1.59873915
 H   2.63312753   0.25463327  -3.16858404
 H   2.73846351   1.69009506  -2.13307335
 38
 Energy -1205.70971505
 C  -1.13260778  -0.06233845  -1.43688268
 C  -1.17709479   0.04173470   0.02328670
 C   0.03065560   0.13737141   0.75494657
 C   1.38465859   0.09758390   0.06055031
 C   1.32149492   0.31625091  -1.42597972
 C   0.11366325   0.15136788  -2.14064882
 C  -2.41133055   0.07339492   0.71208629
 C  -2.47566486   0.16246636   2.09167461
 C  -1.26514641   0.20724470   2.79690680
 C  -0.02757791   0.21695472   2.15406402
 C   0.09881203   0.15699406  -3.57240698
 C  -1.05970267  -0.08226098  -4.28232722
 C  -2.24803253  -0.35314408  -3.58483451
 C  -2.27894077  -0.33937917  -2.18915299
 C   1.90891222  -1.40127379   0.17759885
 C   2.40800064   1.04054124   0.74531578
 C   2.59522212   0.64565191  -2.11345904
 H  -3.35270252   0.04431312   0.16354869
 H  -3.44240149   0.18101058   2.59677405
 S  -1.34982287   0.44502143   4.56663596
 H   0.88540353   0.27243775   2.74483821
 H   1.02054244   0.32932324  -4.12628614
 H  -1.04841454  -0.08349307  -5.37434575
 H  -3.16447814  -0.57574176  -4.13837464
 H  -3.22754883  -0.55765364  -1.69827735
 H   2.89241317  -1.50649416  -0.30092778
 H   1.20276126  -2.11071799  -0.27609197
 H   2.01236054  -1.63218431   1.24802425
 H   3.39567007   0.97764516   0.27296641
 H   2.55827362   0.74972525   1.79328721
 H   2.06591549   2.08577875   0.71226615
 O   0.08163464  -0.25070138   4.94571020
 O  -2.51364879  -0.66511325   4.85611581
 H   0.37783545   0.08894514   5.82567076
 H  -2.96768290  -0.44482764   5.70709897
 H   3.46433179   0.17692320  -1.63139301
 H   2.61189884   0.40516369  -3.18071406
 H   2.75259823   1.74077917  -2.02203927
 38
 Energy -1205.709634863
 C  -1.13017411  -0.06841164  -1.43682562
 C  -1.17656940   0.03446275   0.02347518
 C   0.03056356   0.13083793   0.75628648
 C   1.38367429   0.08354608   0.06016070
 C   1.31965644   0.33404559  -1.42176026
 C   0.11369268   0.16353646  -2.13890160
 C  -2.41162756   0.06709414   0.71021078
 C  -2.47734859   0.15922997   2.08970266
 C  -1.26768510   0.20872872   2.79590321
 C  -0.02906366   0.21663171   2.15475451
 C   0.09937700   0.17441355  -3.57041105
 C  -1.05574112  -0.07841727  -4.28170469
 C  -2.24072917  -0.36681661  -3.58601174
 C  -2.27251145  -0.35785404  -2.19006515
 C   1.87700522  -1.42987365   0.13683475
 C   2.42975668   0.98202519   0.76621059
 C   2.58901151   0.69345805  -2.10041135
 H  -3.35207292   0.03778931   0.15997943
 H  -3.44473425   0.17841819   2.59371521
 S  -1.35881784   0.45594854   4.56391767
 H   0.88285860   0.27779741   2.74632221
 H   1.01934280   0.35786028  -4.12355746
 H  -1.04350532  -0.07695354  -5.37371110
 H  -3.15389818  -0.59945642  -4.14082620
 H  -3.21813241  -0.59020986  -1.69970170
 H   2.85506330  -1.54297255  -0.35124307
 H   1.15324407  -2.11322756  -0.32864381
 H   1.98278682  -1.68698053   1.20108268
 H   3.41376642   0.90997167   0.28765813
 H   2.57925741   0.65796491   1.80450937
 H   2.11258467   2.03571584   0.76498945
 O   0.08722624  -0.20434057   4.95009173
 O  -2.49710801  -0.67870098   4.86036138
 H   0.37517151   0.15001263   5.82693513
 H  -2.95600342  -0.46358936   5.71007548
 H   3.45682153   0.18341134  -1.65765368
 H   2.59419503   0.52582867  -3.18111060
 H   2.76216147   1.77721999  -1.93430411
 38
 Energy -1205.709565536
 C  -1.12933759  -0.07235440  -1.43796309
 C  -1.17763537   0.02542890   0.02291762
 C   0.02889167   0.12141360   0.75713046
 C   1.38166690   0.06819425   0.06023949
 C   1.31749600   0.34686850  -1.41685690
 C   0.11400684   0.17068980  -2.13729602
 C  -2.41318323   0.05488950   0.70851531
 C  -2.48015266   0.14940395   2.08798717
 C  -1.27121862   0.20606094   2.79480434
 C  -0.03189097   0.21259550   2.15495455
 C   0.10275976   0.18418816  -3.56861757
 C  -1.04958100  -0.07393210  -4.28288316
 C  -2.23499874  -0.36678887  -3.59028694
 C  -2.26927427  -0.36269725  -2.19412127
 C   1.84969712  -1.45579996   0.10360051
 C   2.44589218   0.92840703   0.78375198
 C   2.58215058   0.73673536  -2.08559781
 H  -3.35310873   0.02244049   0.15750701
 H  -3.44826594   0.16710402   2.59096994
 S  -1.36918139   0.46692782   4.56033731
 H   0.87868622   0.27842085   2.74779424
 H   1.02359596   0.36994178  -4.11948807
 H  -1.03458484  -0.07201265  -5.37485878
 H  -3.14663059  -0.59998798  -4.14738845
 H  -3.21508278  -0.60000376  -1.70638985
 H   2.82293934  -1.57466910  -0.39291791
 H   1.11193729  -2.11748880  -0.37080824
 H   1.95780049  -1.73444613   1.16219538
 H   3.42810157   0.84392561   0.30335723
 H   2.58920815   0.57841687   1.81454750
 H   2.15289997   1.98894815   0.80551065
 O   0.09578842  -0.14434681   4.95454295
 O  -2.47176003  -0.69962062   4.86834373
 H   0.37300276   0.23045087   5.82626093
 H  -2.93597218  -0.49208009   5.71708967
 H   3.44835329   0.18770077  -1.68621543
 H   2.57495413   0.64313436  -3.17480484
 H   2.77215941   1.80353223  -1.84625026
 38
 Energy -1205.709429592
 C  -1.12957886  -0.06895046  -1.43944538
 C  -1.17771169   0.01782676   0.02287225
 C   0.02853971   0.11821563   0.75795619
 C   1.38054707   0.05942320   0.05931261
 C   1.31627511   0.35709743  -1.41355779
 C   0.11580201   0.16853806  -2.13674596
 C  -2.41237019   0.02814160   0.71011509
 C  -2.47958313   0.12074470   2.08973654
 C  -1.27168993   0.19922653   2.79578506
 C  -0.03239847   0.21590556   2.15538777
 C   0.11121190   0.16998140  -3.56773020
 C  -1.04055219  -0.08273108  -4.28521371
 C  -2.23360416  -0.34830857  -3.59541205
 C  -2.27190984  -0.33971202  -2.19926283
 C   1.82401014  -1.47423307   0.06900312
 C   2.46196917   0.88337284   0.79639522
 C   2.57359785   0.77851259  -2.07526879
 H  -3.35274366  -0.01972933   0.16124645
 H  -3.44766070   0.12292787   2.59317158
 S  -1.37840844   0.47660512   4.55836222
 H   0.87749633   0.29483252   2.74763028
 H   1.03700854   0.33921916  -4.11564979
 H  -1.02015321  -0.09286558  -5.37705121
 H  -3.14779985  -0.56655085  -4.15432551
 H  -3.22372988  -0.55909903  -1.71518234
 H   2.78926896  -1.59935327  -0.44160229
 H   1.06959998  -2.11463061  -0.40802898
 H   1.94024059  -1.77175933   1.12162538
 H   3.44267994   0.78567870   0.31548379
 H   2.59860520   0.51144752   1.82046844
 H   2.19328266   1.94983459   0.83768165
 O   0.10007476  -0.09383144   4.96282253
 O  -2.45316796  -0.71269074   4.87819806
 H   0.36648468   0.29833780   5.83022668
 H  -2.92413925  -0.50627821   5.72349013
 H   3.44692136   0.22520905  -1.69700174
 H   2.56172848   0.72324199  -3.16695736
 H   2.75507975   1.83805687  -1.79955355
 38
 Energy -1205.709015611
 C  -1.12845646  -0.05858017  -1.43864830
 C  -1.17504623   0.01737636   0.02494561
 C   0.03108637   0.12614191   0.76043999
 C   1.38153803   0.06573812   0.05796550
 C   1.31819798   0.36748873  -1.41204295
 C   0.11910930   0.16311826  -2.13578912
 C  -2.40803010   0.00055684   0.71444750
 C  -2.47580015   0.08856122   2.09422093
 C  -1.26987957   0.19478848   2.79940782
 C  -0.03081149   0.22990653   2.15791130
 C   0.12058343   0.14236900  -3.56566308
 C  -1.03179474  -0.10399690  -4.28459278
 C  -2.23341745  -0.32960056  -3.59612908
 C  -2.27523716  -0.30556892  -2.20050094
 C   1.80087153  -1.47875341   0.02128201
 C   2.47970025   0.84780569   0.81106474
 C   2.56680034   0.80327632  -2.08086243
 H  -3.34835291  -0.06922253   0.16820949
 H  -3.44324236   0.06768068   2.59831724
 S  -1.38647151   0.48156306   4.56010677
 H   0.87769453   0.32560551   2.74979720
 H   1.05108831   0.28935429  -4.11207318
 H  -1.00625558  -0.13464533  -5.37593811
 H  -3.15104170  -0.53196076  -4.15531850
 H  -3.23424908  -0.49657966  -1.71901403
 H   2.74767933  -1.60958977  -0.52180804
 H   1.02076986  -2.09578652  -0.44437921
 H   1.94585147  -1.79671133   1.06453010
 H   3.45817582   0.74614685   0.32647462
 H   2.61148084   0.44417737   1.82387120
 H   2.23302442   1.91794374   0.88210039
 O   0.09630950  -0.06940716   4.97532594
 O  -2.44965851  -0.71755733   4.88299714
 H   0.35370205   0.33143528   5.84149706
 H  -2.92816688  -0.50937765   5.72358400
 H   3.46572185   0.35660930  -1.63396381
 H   2.58749383   0.64466502  -3.16302333
 H   2.66083555   1.89715788  -1.91102638
 38
 Energy -1205.708038674
 C  -1.12681880  -0.05047063  -1.43589866
 C  -1.17295601   0.01836318   0.02844996
 C   0.03295798   0.13564395   0.76448929
 C   1.38154702   0.07731279   0.05788975
 C   1.32016820   0.37958433  -1.40954876
 C   0.12202426   0.15847640  -2.13264679
 C  -2.40451890  -0.01925596   0.71918571
 C  -2.47333010   0.06768898   2.09894594
 C  -1.26993463   0.19708078   2.80399728
 C  -0.03095832   0.24751427   2.16181281
 C   0.13001646   0.11717555  -3.56073659
 C  -1.02208283  -0.12611987  -4.28118211
 C  -2.23057849  -0.31827765  -3.59483529
 C  -2.27632649  -0.27996639  -2.20000341
 C   1.78578753  -1.47428568  -0.03552742
 C   2.49099370   0.82193690   0.82826170
 C   2.56268760   0.81285486  -2.09402494
 H  -3.34399950  -0.10786623   0.17442164
 H  -3.44010899   0.02881944   2.60288049
 S  -1.39306035   0.48388868   4.56508406
 H   0.87585113   0.35804499   2.75376384
 H   1.06423891   0.24935903  -4.10481805
 H  -0.99216750  -0.17486838  -5.37174596
 H  -3.15011627  -0.50844123  -4.15505221
 H  -3.24081493  -0.44741315  -1.72094464
 H   2.69187642  -1.60686807  -0.64408840
 H   0.96818241  -2.07420706  -0.45622738
 H   2.00130654  -1.80718417   0.99102744
 H   3.47045721   0.71480509   0.34714150
 H   2.61228908   0.39078664   1.83118436
 H   2.26411728   1.89442645   0.92395723
 O   0.09152083  -0.05985327   4.98314978
 O  -2.45091478  -0.72092066   4.88457238
 H   0.34430069   0.33938443   5.85148732
 H  -2.93396709  -0.51492260   5.72308622
 H   3.47502136   0.52117512  -1.56139200
 H   2.63839173   0.48981481  -3.13823474
 H   2.55386650   1.92399118  -2.10656230
 38
 Energy -1205.706448255
 C  -1.12450351  -0.04687262  -1.43196702
 C  -1.17201980   0.01798134   0.03278071
 C   0.03337340   0.14461796   0.76930368
 C   1.37971433   0.09250436   0.05865589
 C   1.32222827   0.39107050  -1.40577359
 C   0.12548411   0.15130900  -2.12795474
 C  -2.40256179  -0.03546836   0.72413426
 C  -2.47285318   0.05294161   2.10391405
 C  -1.27202063   0.20395134   2.80876532
 C  -0.03297785   0.26708170   2.16609300
 C   0.14057575   0.09013902  -3.55354530
 C  -1.01201829  -0.14517177  -4.27610916
 C  -2.22658173  -0.30654297  -3.59282059
 C  -2.27567122  -0.26130252  -2.19865378
 C   1.77406662  -1.46493383  -0.10716206
 C   2.49515803   0.80559521   0.84582632
 C   2.56468568   0.81192906  -2.10259347
 H  -3.34067631  -0.14115142   0.18016707
 H  -3.43881162  -0.00193254   2.60802965
 S  -1.39899743   0.48552271   4.57124251
 H   0.87221682   0.39203614   2.75749627
 H   1.07888698   0.20750198  -4.09434059
 H  -0.97865726  -0.20672179  -5.36593457
 H  -3.14799002  -0.48103014  -4.15497513
 H  -3.24447813  -0.40930850  -1.72203653
 H   2.59231125  -1.59979189  -0.82949014
 H   0.90508694  -2.05541562  -0.42394034
 H   2.12639954  -1.80428642   0.87884763
 H   3.47272148   0.71265708   0.35825555
 H   2.61801676   0.33924574   1.83295337
 H   2.27192042   1.87492662   0.97832901
 O   0.08718879  -0.05529721   4.98768213
 O  -2.45290727  -0.72420444   4.88645225
 H   0.33835867   0.34019298   5.85819207
 H  -2.93779729  -0.52118168   5.72462024
 H   3.47432903   0.62628668  -1.52281024
 H   2.68204933   0.37182098  -3.10079348
 H   2.50112629   1.91041232  -2.25153664
 38
 Energy -1205.703874865
 C  -1.12215375  -0.04855525  -1.42739601
 C  -1.17214509   0.01728128   0.03707122
 C   0.03236581   0.15455070   0.77403477
 C   1.37709584   0.11203388   0.06097686
 C   1.32611180   0.39551333  -1.40058473
 C   0.12937687   0.13759349  -2.12148995
 C  -2.40216734  -0.04740080   0.72847390
 C  -2.47430058   0.04407667   2.10803988
 C  -1.27577996   0.21154745   2.81319182
 C  -0.03685504   0.28615348   2.17025616
 C   0.15067650   0.06306699  -3.54359330
 C  -1.00365476  -0.15614487  -4.26931752
 C  -2.22279430  -0.29560496  -3.59025822
 C  -2.27457366  -0.25017084  -2.19665095
 C   1.76480811  -1.44944498  -0.19107289
 C   2.49420652   0.80120971   0.86302642
 C   2.57352859   0.79916086  -2.10378271
 H  -3.33855638  -0.16769362   0.18462528
 H  -3.43968211  -0.02253129   2.61188607
 S  -1.40385235   0.48607687   4.57723930
 H   0.86668822   0.42226971   2.76175139
 H   1.09244964   0.16792029  -4.08118955
 H  -0.96749740  -0.21995066  -5.35887499
 H  -3.14530448  -0.45376658  -4.15523840
 H  -3.24664940  -0.38284003  -1.72218720
 H   2.46023444  -1.58366656  -1.03245384
 H   0.85791849  -2.03763409  -0.37624534
 H   2.27594497  -1.79081264   0.72215237
 H   3.47017870   0.73243002   0.36878570
 H   2.62249067   0.30401126   1.83461564
 H   2.26439758   1.86442155   1.03030597
 O   0.08415430  -0.05346704   4.98970210
 O  -2.45516097  -0.72721509   4.88840599
 H   0.33442870   0.33736380   5.86262354
 H  -2.94052396  -0.52744295   5.72711889
 H   3.47598035   0.66576908  -1.49981430
 H   2.71397036   0.29330679  -3.06805800
 H   2.49231308   1.88237882  -2.32863539
 38
 Energy -1205.700057772
 C  -1.12061541  -0.05312138  -1.42383441
 C  -1.17316826   0.01752303   0.03942319
 C   0.02948283   0.16739319   0.77837772
 C   1.37205568   0.14381301   0.06691619
 C   1.33413824   0.38358685  -1.39005823
 C   0.13300541   0.11584658  -2.11266020
 C  -2.40262249  -0.05588590   0.73128899
 C  -2.47636182   0.03924119   2.11024397
 C  -1.27991643   0.21677119   2.81752789
 C  -0.04176504   0.30189853   2.17482747
 C   0.15906044   0.04024160  -3.53007273
 C  -0.99766594  -0.15930724  -4.26026012
 C  -2.22072407  -0.28855737  -3.58819612
 C  -2.27494557  -0.24362310  -2.19567000
 C   1.75775797  -1.43421190  -0.28632217
 C   2.49348247   0.80760386   0.87983855
 C   2.58517975   0.77866206  -2.09761616
 H  -3.33715904  -0.18894762   0.18726954
 H  -3.44159583  -0.03503784   2.61325109
 S  -1.40719953   0.48589325   4.58180695
 H   0.86032137   0.44544888   2.76667764
 H   1.10251083   0.13925735  -4.06599224
 H  -0.95794631  -0.21529483  -5.35015914
 H  -3.14265426  -0.43452515  -4.15715770
 H  -3.24941912  -0.36282402  -1.72252662
 H   2.34396039  -1.56503888  -1.20752228
 H   0.83455868  -2.01955726  -0.36329141
 H   2.38932948  -1.76682083   0.55141577
 H   3.46754726   0.75324910   0.38063140
 H   2.62278801   0.29126241   1.84136221
 H   2.26242085   1.86705519   1.06930150
 O   0.08269682  -0.05271039   4.99076112
 O  -2.45715289  -0.72932399   4.89043170
 H   0.33301323   0.33549936   5.86480857
 H  -2.94217599  -0.53210345   5.72989676
 H   3.48365904   0.67568861  -1.48232124
 H   2.73935607   0.23690489  -3.04020114
 H   2.49078671   1.85078728  -2.36182013
 38
 Energy -1205.694606624
 C  -1.11945566  -0.05717520  -1.42241213
 C  -1.17416994   0.01849632   0.03863561
 C   0.02523527   0.18211493   0.78287245
 C   1.36000647   0.19861670   0.07852133
 C   1.34775896   0.34993159  -1.37063148
 C   0.13528010   0.09243627  -2.10366144
 C  -2.40284718  -0.06155938   0.73235393
 C  -2.47757506   0.03710182   2.11023730
 C  -1.28294559   0.21908253   2.82197985
 C  -0.04634529   0.31257915   2.18059670
 C   0.16507782   0.02534584  -3.51592241
 C  -0.99440609  -0.15859034  -4.25095852
 C  -2.22082789  -0.28547539  -3.58706635
 C  -2.27684422  -0.23957589  -2.19660684
 C   1.75578513  -1.43369866  -0.38733931
 C   2.49399170   0.82019427   0.89496955
 C   2.59496115   0.75814367  -2.08697615
 H  -3.33593202  -0.20404866   0.18837219
 H  -3.44326892  -0.04060310   2.61214987
 S  -1.40912637   0.48548074   4.58476232
 H   0.85440529   0.46148473   2.77307265
 H   1.10876026   0.12389593  -4.05149561
 H  -0.94976778  -0.20442032  -5.34113623
 H  -3.14098801  -0.42522304  -4.15988223
 H  -3.25244950  -0.34854066  -1.72320969
 H   2.28169756  -1.57699765  -1.34171139
 H   0.82305937  -2.00631304  -0.38360893
 H   2.44920351  -1.71779422   0.41772185
 H   3.46309476   0.76531657   0.38753854
 H   2.61943437   0.29406905   1.85170314
 H   2.27549005   1.88047080   1.09812769
 O   0.08235156  -0.05240297   4.99145096
 O  -2.45856686  -0.73053942   4.89188655
 H   0.33214443   0.33510482   5.86604219
 H  -2.94350599  -0.53499715   5.73189187
 H   3.49687646   0.67895826  -1.47302051
 H   2.75750803   0.19859673  -3.01731684
 H   2.47755042   1.82242169  -2.36701751
 38
 Energy -1205.688913499
 C  -1.11843869  -0.05984723  -1.42190847
 C  -1.17461765   0.01942756   0.03589911
 C   0.02190229   0.19630778   0.78740928
 C   1.34206939   0.26727161   0.09567476
 C   1.36538623   0.30039621  -1.34478087
 C   0.13641122   0.07368714  -2.09639957
 C  -2.40279053  -0.06537772   0.73240352
 C  -2.47798028   0.03615494   2.10890801
 C  -1.28456182   0.22007283   2.82605369
 C  -0.05010646   0.31962758   2.18690450
 C   0.16941264   0.01679614  -3.50416409
 C  -0.99283182  -0.15736843  -4.24330165
 C  -2.22201147  -0.28430072  -3.58629356
 C  -2.27937908  -0.23695500  -2.19835658
 C   1.75825644  -1.44304979  -0.48546778
 C   2.49356153   0.83276025   0.90718340
 C   2.60139526   0.74222519  -2.07568739
 H  -3.33462218  -0.21398464   0.18801538
 H  -3.44418720  -0.04304620   2.60979353
 S  -1.41027548   0.48517302   4.58684766
 H   0.85005253   0.47202178   2.77930811
 H   1.11236861   0.11643093  -4.04086711
 H  -0.94433502  -0.19489214  -5.33384595
 H  -3.14033523  -0.42072332  -4.16241003
 H  -3.25567268  -0.33897187  -1.72468602
 H   2.26333047  -1.63319694  -1.44263253
 H   0.81797918  -1.99608420  -0.41394291
 H   2.47167682  -1.64750292   0.32409713
 H   3.45463945   0.76897022   0.38688055
 H   2.61355646   0.30287672   1.86230193
 H   2.29650698   1.89685723   1.11815650
 O   0.08229482  -0.05226695   4.99187156
 O  -2.45940883  -0.73120292   4.89272537
 H   0.33270716   0.33452708   5.86657500
 H  -2.94395905  -0.53741035   5.73331952
 H   3.51236047   0.68085989  -1.47265524
 H   2.76864165   0.17432252  -2.99996881
 H   2.45763041   1.80012617  -2.36066060
 38
 Energy -1205.686551636
 C  -1.11783119  -0.06207219  -1.42100587
 C  -1.17469756   0.02039378   0.03244573
 C   0.02060058   0.21139340   0.79163188
 C   1.32247611   0.33452186   0.11582327
 C   1.38413626   0.24157052  -1.31684342
 C   0.13796325   0.05836637  -2.08975843
 C  -2.40284967  -0.06850648   0.73214883
 C  -2.47839968   0.03551705   2.10698083
 C  -1.28543971   0.22093729   2.82980540
 C  -0.05379426   0.32621578   2.19396028
 C   0.17319951   0.01035256  -3.49397977
 C  -0.99134032  -0.15634875  -4.23648853
 C  -2.22344284  -0.28362812  -3.58511210
 C  -2.28227205  -0.23474842  -2.19964623
 C   1.76297006  -1.44890993  -0.58133295
 C   2.49119119   0.84478961   0.91776693
 C   2.60519872   0.72951636  -2.06394581
 H  -3.33371757  -0.22242866   0.18771850
 H  -3.44507339  -0.04468426   2.60725612
 S  -1.41120049   0.48488174   4.58893161
 H   0.84560601   0.48155401   2.78681246
 H   1.11604192   0.10974703  -4.03081942
 H  -0.93939766  -0.18771725  -5.32724257
 H  -3.13994236  -0.41847343  -4.16398524
 H  -3.25905215  -0.33154556  -1.72571326
 H   2.25990906  -1.71694429  -1.52454593
 H   0.82165641  -1.98698741  -0.44398099
 H   2.48028636  -1.57618391   0.23927085
 H   3.44378611   0.76873492   0.38476838
 H   2.60509105   0.31621785   1.87436210
 H   2.31850612   1.91397928   1.13316500
 O   0.08202872  -0.05198580   4.99243712
 O  -2.46010583  -0.73160674   4.89344347
 H   0.33281063   0.33394072   5.86756086
 H  -2.94499007  -0.53961045   5.73438026
 H   3.52601966   0.68124598  -1.47369698
 H   2.77690025   0.15647112  -2.98401726
 H   2.43716880   1.78203441  -2.34855515
 38
 Energy -1205.688526989
 C  -1.11755469  -0.06410352  -1.41934435
 C  -1.17490036   0.02189312   0.02872264
 C   0.02037225   0.23013106   0.79540782
 C   1.30349966   0.39287450   0.13632635
 C   1.40239207   0.17794572  -1.29036682
 C   0.14134000   0.04474317  -2.08278055
 C  -2.40336038  -0.07184666   0.73160316
 C  -2.47928758   0.03464002   2.10446842
 C  -1.28624377   0.22231657   2.83342402
 C  -0.05820821   0.33516905   2.20204040
 C   0.17724284   0.00369081  -3.48424816
 C  -0.98927701  -0.15539610  -4.22961551
 C  -2.22488237  -0.28271135  -3.58341255
 C  -2.28538034  -0.23215510  -2.20022053
 C   1.76994755  -1.44934348  -0.67885359
 C   2.48672885   0.85806899   0.92738167
 C   2.60734844   0.71749875  -2.05099416
 H  -3.33324510  -0.23224695   0.18748138
 H  -3.44628056  -0.04745336   2.60427959
 S  -1.41222149   0.48446793   4.59166696
 H   0.84072603   0.49313234   2.79494602
 H   1.12025318   0.10135304  -4.02093618
 H  -0.93447025  -0.18042894  -5.32059935
 H  -3.13951755  -0.41575201  -4.16527290
 H  -3.26278704  -0.32333024  -1.72637982
 H   2.24911818  -1.80505259  -1.60342137
 H   0.83704129  -1.98211937  -0.47363166
 H   2.49560261  -1.52506263   0.14086021
 H   3.43127766   0.76445076   0.38351908
 H   2.59402101   0.33499064   1.88795550
 H   2.34193226   1.93330300   1.14272663
 O   0.08146665  -0.05171227   4.99311457
 O  -2.46076366  -0.73218346   4.89414656
 H   0.33324340   0.33366168   5.86840787
 H  -2.94559369  -0.54290002   5.73588058
 H   3.53721236   0.67867302  -1.47306430
 H   2.78404426   0.14311300  -2.96916750
 H   2.41802517   1.76590612  -2.33178273
 38
 Energy -1205.692078065
 C  -1.11714699  -0.06551477  -1.41672240
 C  -1.17556866   0.02488555   0.02595563
 C   0.01918752   0.25460031   0.79894100
 C   1.28861711   0.43426567   0.15340567
 C   1.41761446   0.12083603  -1.26970996
 C   0.14623713   0.03170915  -2.07505843
 C  -2.40436346  -0.07660219   0.73111958
 C  -2.48120702   0.03242996   2.10208196
 C  -1.28855138   0.22598034   2.83721993
 C  -0.06447818   0.35171614   2.21048140
 C   0.18215058  -0.00559643  -3.47405744
 C  -0.98628643  -0.15492401  -4.22187864
 C  -2.22583241  -0.28033281  -3.58099247
 C  -2.28826129  -0.22799865  -2.19965542
 C   1.78282976  -1.45499227  -0.77992737
 C   2.48029631   0.87384802   0.93564486
 C   2.60872711   0.70618867  -2.03630804
 H  -3.33268855  -0.24744073   0.18758304
 H  -3.44812302  -0.05549770   2.60127508
 S  -1.41386490   0.48373855   4.59618425
 H   0.83394057   0.51355954   2.80308269
 H   1.12550481   0.08813553  -4.01081147
 H  -0.92901927  -0.17254317  -5.31312379
 H  -3.13874293  -0.40906964  -4.16637671
 H  -3.26672532  -0.31095604  -1.72646484
 H   2.20944993  -1.87073713  -1.70621389
 H   0.86921640  -1.98956795  -0.49858678
 H   2.54347896  -1.51236156   0.00969775
 H   3.41939492   0.75399432   0.38743747
 H   2.57813583   0.36441838   1.90468628
 H   2.36535273   1.95640123   1.13962645
 O   0.08044173  -0.05184657   4.99385668
 O  -2.46194973  -0.73324779   4.89468655
 H   0.33516970   0.33255357   5.86887278
 H  -2.94481755  -0.54941457   5.73881033
 H   3.54518519   0.67169599  -1.46781833
 H   2.79018162   0.13620803  -2.95633344
 H   2.40307792   1.75268384  -2.30912073
 38
 Energy -1205.694679991
 C  -1.11647106  -0.06585870  -1.41236800
 C  -1.17672795   0.02952698   0.02660660
 C   0.01671319   0.27970141   0.80234575
 C   1.28204419   0.44884289   0.16403121
 C   1.42721705   0.08346264  -1.25809297
 C   0.15029923   0.01992180  -2.06689573
 C  -2.40559371  -0.08373185   0.73232871
 C  -2.48466791   0.02717302   2.10206764
 C  -1.29408647   0.23605349   2.84108936
 C  -0.07346068   0.38049047   2.21718665
 C   0.18746550  -0.02023109  -3.46392786
 C  -0.98215275  -0.15723432  -4.21363841
 C  -2.22549745  -0.27429868  -3.57713903
 C  -2.28996147  -0.22047874  -2.19706488
 C   1.80464045  -1.47458801  -0.87760455
 C   2.47463470   0.88723982   0.93997662
 C   2.60982058   0.70270123  -2.02072333
 H  -3.33105640  -0.27087767   0.18929516
 H  -3.45067988  -0.07366639   2.60073857
 S  -1.41774982   0.48349982   4.60316355
 H   0.82243556   0.55220561   2.81071820
 H   1.13226699   0.06501635  -3.99960331
 H  -0.92251806  -0.17049163  -5.30489318
 H  -3.13747103  -0.39488847  -4.16554313
 H  -3.26969780  -0.29197015  -1.72469333
 H   2.13502747  -1.90169061  -1.83714204
 H   0.92497335  -2.01550645  -0.50865901
 H   2.63239175  -1.53545437  -0.15808709
 H   3.41493650   0.72462549   0.40456368
 H   2.55325343   0.41710140   1.93022598
 H   2.38797981   1.98071837   1.10120253
 O   0.07802539  -0.05202011   4.99449245
 O  -2.46348013  -0.73640990   4.89546775
 H   0.33463500   0.32841520   5.87088316
 H  -2.94469105  -0.55964098   5.74213331
 H   3.54849322   0.66374222  -1.45559080
 H   2.79544575   0.14614202  -2.94794447
 H   2.39606878   1.75123437  -2.27715626
 38
 Energy -1205.696186265
 C  -1.11562393  -0.06375547  -1.40692091
 C  -1.17726523   0.03280251   0.03030132
 C   0.01555913   0.29536058   0.80626182
 C   1.28208915   0.44121041   0.17078046
 C   1.43382318   0.06034320  -1.25293059
 C   0.15276601   0.00991899  -2.05972360
 C  -2.40577082  -0.09396089   0.73580102
 C  -2.48818581   0.01911149   2.10475064
 C  -1.30153802   0.25273495   2.84475190
 C  -0.08314607   0.41332986   2.22201974
 C   0.19149222  -0.04092258  -3.45562861
 C  -0.97865543  -0.16534342  -4.20645984
 C  -2.22522630  -0.26321264  -3.57210531
 C  -2.29090753  -0.20667106  -2.19286556
 C   1.83192864  -1.49569739  -0.96173147
 C   2.47580580   0.88725658   0.93661338
 C   2.60712306   0.71693915  -2.00558745
 H  -3.32703188  -0.30016798   0.19252982
 H  -3.45241087  -0.09921064   2.60300971
 S  -1.42495606   0.48515611   4.61149783
 H   0.80890629   0.59948018   2.81669519
 H   1.13821577   0.02942672  -3.99029828
 H  -0.91753802  -0.18196326  -5.29764430
 H  -3.13750996  -0.37135887  -4.16240577
 H  -3.27209032  -0.26262747  -1.72143627
 H   2.06366277  -1.90985847  -1.95475741
 H   0.99528727  -2.04975507  -0.51736998
 H   2.72401585  -1.56293057  -0.32416519
 H   3.41856746   0.63735458   0.43878712
 H   2.51578047   0.50844465   1.96620346
 H   2.43969909   1.99491632   0.99429223
 O   0.07312366  -0.04978294   4.99459549
 O  -2.46471577  -0.74197448   4.89409052
 H   0.33059240   0.32237123   5.87438576
 H  -2.94530962  -0.57510964   5.74312131
 H   3.54763566   0.67064581  -1.44387359
 H   2.79584812   0.18692339  -2.94742605
 H   2.38272414   1.76974469  -2.23324162
 38
 Energy -1205.697114442
 C  -1.11497425  -0.05934204  -1.40216012
 C  -1.17591623   0.03327253   0.03436259
 C   0.01722884   0.30027844   0.81126289
 C   1.28435585   0.42713955   0.17684920
 C   1.43815266   0.04461742  -1.25035030
 C   0.15401839  -0.00002902  -2.05444198
 C  -2.40387780  -0.10494976   0.73915736
 C  -2.48965028   0.01164988   2.10725109
 C  -1.30701763   0.26502891   2.84803171
 C  -0.08895915   0.43248687   2.22719702
 C   0.19353074  -0.06573669  -3.44945724
 C  -0.97741000  -0.17841625  -4.20048033
 C  -2.22672715  -0.24865492  -3.56695417
 C  -2.29262350  -0.18635792  -2.18845172
 C   1.85896938  -1.50675113  -1.02564860
 C   2.48618138   0.87433761   0.92543632
 C   2.59646844   0.74728936  -1.99043305
 H  -3.32129227  -0.32664019   0.19545646
 H  -3.45263266  -0.11901329   2.60480188
 S  -1.43414171   0.48829140   4.61744684
 H   0.79977402   0.62699152   2.82377958
 H   1.14228165  -0.01523210  -3.98316836
 H  -0.91545827  -0.20540468  -5.29141921
 H  -3.14011121  -0.34220569  -4.15799640
 H  -3.27491087  -0.22235892  -1.71737593
 H   2.03852724  -1.90286290  -2.03624965
 H   1.05453784  -2.08066142  -0.54701220
 H   2.78374699  -1.57699613  -0.43683227
 H   3.41674623   0.47931803   0.49942936
 H   2.47158019   0.64844939   1.99771806
 H   2.55043465   1.97768523   0.81865735
 O   0.06633002  -0.04188640   4.99693320
 O  -2.46629901  -0.74747232   4.89039723
 H   0.32203311   0.32421109   5.87985762
 H  -2.94937418  -0.58907041   5.73966717
 H   3.53825792   0.70489195  -1.43027343
 H   2.79319487   0.24845163  -2.94734196
 H   2.34884099   1.80095208  -2.18827071
 38
 Energy -1205.69764798
 C  -1.11473639  -0.05096668  -1.39866284
 C  -1.17320359   0.03375877   0.03757312
 C   0.02160447   0.29545915   0.81602463
 C   1.28770050   0.41219117   0.18094536
 C   1.44121646   0.03436832  -1.25030891
 C   0.15446605  -0.01142859  -2.05098642
 C  -2.40115390  -0.11153780   0.74105259
 C  -2.48900690   0.00579267   2.10845409
 C  -1.30821426   0.26569802   2.85060185
 C  -0.08846566   0.43024344   2.23292362
 C   0.19372127  -0.09825501  -3.44484200
 C  -0.97850685  -0.19742765  -4.19519274
 C  -2.23010521  -0.22974040  -3.56206359
 C  -2.29531773  -0.15709523  -2.18444405
 C   1.88929309  -1.50947391  -1.07914570
 C   2.49862728   0.85700990   0.91414894
 C   2.57995458   0.78580110  -1.97748961
 H  -3.31608277  -0.34027149   0.19611400
 H  -3.45187804  -0.12921262   2.60506748
 S  -1.44548159   0.49197087   4.61939480
 H   0.79923416   0.62188086   2.83187329
 H   1.14417216  -0.07361483  -3.97784468
 H  -0.91658421  -0.24087447  -5.28561540
 H  -3.14496692  -0.30544297  -4.15337103
 H  -3.27821531  -0.16684985  -1.71332837
 H   2.05088272  -1.88365480  -2.10076455
 H   1.10665529  -2.10840095  -0.59431674
 H   2.82824973  -1.57877019  -0.51302636
 H   3.40167878   0.32770897   0.57749307
 H   2.43886146   0.78403994   2.00457864
 H   2.66985391   1.92338385   0.65867143
 O   0.05752891  -0.02354012   5.00728644
 O  -2.46744538  -0.75307542   4.88911384
 H   0.30595140   0.34709758   5.89040162
 H  -2.95579756  -0.59871409   5.73612489
 H   3.52471789   0.74398822  -1.42202264
 H   2.77987264   0.32440911  -2.95219989
 H   2.30707145   1.83948661  -2.13940351
 38
 Energy -1205.697832218
 C  -1.11525003  -0.03983941  -1.39736459
 C  -1.17157217   0.03634073   0.03886520
 C   0.02585718   0.28172544   0.81924839
 C   1.29158713   0.39168115   0.18382980
 C   1.44356826   0.02878560  -1.25287085
 C   0.15420341  -0.02437358  -2.04931847
 C  -2.40074971  -0.10740233   0.74071427
 C  -2.48911275   0.00647200   2.10794312
 C  -1.30791407   0.26063065   2.85215277
 C  -0.08554158   0.41488850   2.23733524
 C   0.19216604  -0.13640782  -3.44169868
 C  -0.98112298  -0.22164253  -4.19137499
 C  -2.23404484  -0.20987670  -3.55925757
 C  -2.29822330  -0.12322147  -2.18271084
 C   1.92864792  -1.50364085  -1.12413497
 C   2.50714970   0.82502936   0.91651035
 C   2.55750424   0.82945555  -1.97084752
 H  -3.31550908  -0.33249899   0.19399429
 H  -3.45309301  -0.12597125   2.60325336
 S  -1.45785987   0.49598819   4.61887848
 H   0.80231060   0.59923167   2.83848462
 H   1.14363597  -0.14247345  -3.97394278
 H  -0.91961156  -0.28619087  -5.28076759
 H  -3.15007598  -0.26679963  -4.15085824
 H  -3.28108258  -0.10374662  -1.71177465
 H   2.08204878  -1.85611046  -2.15454746
 H   1.16852233  -2.13079753  -0.63874087
 H   2.87800989  -1.56320223  -0.57454093
 H   3.40039804   0.26999331   0.59375147
 H   2.44012059   0.77212478   2.00754169
 H   2.70374917   1.88241909   0.64404127
 O   0.05005511   0.00813081   5.02094006
 O  -2.46091260  -0.76382812   4.89155248
 H   0.28816068   0.39250790   5.90097188
 H  -2.95585049  -0.61267555   5.73535735
 H   3.51111463   0.78311996  -1.43084707
 H   2.74806734   0.41023088  -2.96607209
 H   2.26175979   1.88284564  -2.08815439
 38
 Energy -1205.697932616
 C  -1.11746082  -0.03505337  -1.39688860
 C  -1.17305413   0.03951249   0.03915953
 C   0.02701907   0.26626659   0.82108348
 C   1.29399639   0.36534615   0.18756614
 C   1.44354135   0.02737080  -1.25555948
 C   0.15235087  -0.03443127  -2.04801246
 C  -2.40441367  -0.09268673   0.74009551
 C  -2.49232155   0.01897773   2.10731119
 C  -1.30884816   0.26073596   2.85289540
 C  -0.08438376   0.39986455   2.23958632
 C   0.18980595  -0.16193933  -3.43938525
 C  -0.98336643  -0.24132540  -4.18917389
 C  -2.23681805  -0.20448630  -3.55835629
 C  -2.30106024  -0.10762731  -2.18268677
 C   1.96825793  -1.49164972  -1.16516757
 C   2.51454502   0.76996612   0.93019602
 C   2.52897342   0.87894288  -1.96386639
 H  -3.32111477  -0.30666080   0.19219805
 H  -3.45819263  -0.10443498   2.60152480
 S  -1.46615301   0.50118288   4.61811749
 H   0.80420750   0.57714416   2.84181056
 H   1.14194053  -0.18582183  -3.97039195
 H  -0.92196746  -0.32028332  -5.27761764
 H  -3.15297058  -0.25280494  -4.15054461
 H  -3.28392002  -0.07278199  -1.71265953
 H   2.11959590  -1.82131925  -2.20334070
 H   1.22930840  -2.14771285  -0.68486472
 H   2.92433459  -1.53994449  -0.62649614
 H   3.41251401   0.25674549   0.55834367
 H   2.46358540   0.63667752   2.01577373
 H   2.68550752   1.84864127   0.73365909
 O   0.04907635   0.04460934   5.02787567
 O  -2.44499247  -0.77682973   4.89510243
 H   0.27728673   0.44015211   5.90551375
 H  -2.94497113  -0.63075942   5.73686480
 H   3.48955744   0.84497207  -1.43541539
 H   2.71693588   0.49199318  -2.97258339
 H   2.20163111   1.92591972  -2.04898015
 38
 Energy -1205.69800755
 C  -1.11964916  -0.03763942  -1.39616343
 C  -1.17534844   0.04000531   0.03955804
 C   0.02690380   0.25025903   0.82294552
 C   1.29550154   0.33617117   0.19223579
 C   1.44268262   0.02774793  -1.25761586
 C   0.15032758  -0.03832420  -2.04700408
 C  -2.40935732  -0.07473172   0.73953663
 C  -2.49670728   0.03856268   2.10636454
 C  -1.31077778   0.26566284   2.85307814
 C  -0.08391014   0.38693211   2.24179286
 C   0.18814447  -0.16773769  -3.43835203
 C  -0.98431060  -0.25022342  -4.18838590
 C  -2.23810549  -0.21299315  -3.55777690
 C  -2.30300945  -0.11289790  -2.18253468
 C   2.00155378  -1.47838886  -1.21060314
 C   2.52152238   0.70300735   0.94770464
 C   2.50240397   0.92741101  -1.95014917
 H  -3.32885183  -0.27433063   0.19103263
 H  -3.46489104  -0.07100924   2.59957691
 S  -1.47229152   0.50845938   4.61773287
 H   0.80585589   0.55763250   2.84430151
 H   1.14101932  -0.19317588  -3.96837629
 H  -0.92268493  -0.33334012  -5.27650091
 H  -3.15400839  -0.26442928  -4.15008659
 H  -3.28627052  -0.07991352  -1.71337004
 H   2.15112696  -1.78130562  -2.25705918
 H   1.28148938  -2.16217044  -0.74006117
 H   2.96301556  -1.52002242  -0.68128845
 H   3.42204879   0.23590898   0.52727439
 H   2.48493111   0.47900493   2.01962642
 H   2.67116376   1.79727496   0.84032890
 O   0.04964295   0.07879535   5.03066612
 O  -2.42827760  -0.78621767   4.89778765
 H   0.27119767   0.48341867   5.90580803
 H  -2.93040933  -0.64764253   5.73957271
 H   3.46726458   0.90399627  -1.42893861
 H   2.69061798   0.57264724  -2.97064395
 H   2.14709095   1.96719002  -2.00350842
 38
 Energy -1205.698071622
 C  -1.12122631  -0.04424350  -1.39577071
 C  -1.17737956   0.03694618   0.03963359
 C   0.02639104   0.23402819   0.82387378
 C   1.29659726   0.30650987   0.19631811
 C   1.44223968   0.02791001  -1.25930920
 C   0.14898098  -0.04065780  -2.04640260
 C  -2.41337443  -0.06146885   0.73922079
 C  -2.49985762   0.05498891   2.10564811
 C  -1.31167261   0.27028360   2.85295386
 C  -0.08321358   0.37528405   2.24274761
 C   0.18730783  -0.16485508  -3.43833670
 C  -0.98433471  -0.25132002  -4.18877708
 C  -2.23842174  -0.22265416  -3.55790159
 C  -2.30411149  -0.12487747  -2.18263675
 C   2.03370591  -1.46390466  -1.25480560
 C   2.52647685   0.63219486   0.96702002
 C   2.47699746   0.97342379  -1.93330078
 H  -3.33539738  -0.24831353   0.19056595
 H  -3.46963313  -0.04133227   2.59872377
 S  -1.47586053   0.51849178   4.61668348
 H   0.80807959   0.54170946   2.84450374
 H   1.14074867  -0.18536207  -3.96788974
 H  -0.92237370  -0.33268999  -5.27700092
 H  -3.15398027  -0.27907658  -4.15029676
 H  -3.28777052  -0.09993535  -1.71394547
 H   2.18115757  -1.74039414  -2.30876168
 H   1.33231603  -2.17403183  -0.79489630
 H   3.00013320  -1.49890900  -0.73438661
 H   3.43129760   0.22683358   0.49740133
 H   2.50425415   0.30182267   2.01265717
 H   2.64924814   1.73486280   0.96841469
 O   0.04920842   0.10437876   5.03282960
 O  -2.41977815  -0.78409122   4.90121863
 H   0.26682726   0.51598175   5.90566135
 H  -2.92315288  -0.64760059   5.74262702
 H   3.44404000   0.96283553  -1.41568108
 H   2.66823079   0.64794742  -2.96307899
 H   2.09375841   2.00409293  -1.95935675
 38
 Energy -1205.698141839
 C  -1.12276254  -0.05186074  -1.39536742
 C  -1.17931954   0.03342972   0.03963869
 C   0.02573940   0.21914754   0.82418036
 C   1.29722688   0.27809621   0.19962002
 C   1.44187398   0.02769705  -1.26081656
 C   0.14772886  -0.04447678  -2.04574488
 C  -2.41660257  -0.05037403   0.73946316
 C  -2.50164293   0.06954884   2.10554903
 C  -1.31124393   0.27449883   2.85290002
 C  -0.08178849   0.36473344   2.24305853
 C   0.18655194  -0.16297831  -3.43822537
 C  -0.98440925  -0.25294608  -4.18908069
 C  -2.23870836  -0.23289195  -3.55800190
 C  -2.30513987  -0.13773187  -2.18264338
 C   2.06974591  -1.44555374  -1.29936649
 C   2.52953100   0.56271298   0.98538378
 C   2.44830048   1.02126515  -1.91437024
 H  -3.34097117  -0.22629602   0.19117699
 H  -3.47252722  -0.01485702   2.59869589
 S  -1.47531053   0.52998966   4.61577236
 H   0.81177329   0.52678553   2.84306505
 H   1.14058139  -0.17859353  -3.96723887
 H  -0.92210481  -0.33206968  -5.27745547
 H  -3.15395846  -0.29388413  -4.15041065
 H  -3.28906171  -0.12030767  -1.71425363
 H   2.21565655  -1.69491112  -2.36020150
 H   1.38991846  -2.18367869  -0.85106397
 H   3.04112185  -1.47072247  -0.78791992
 H   3.43881428   0.22540801   0.47463192
 H   2.52012451   0.12642051   1.99310223
 H   2.62514118   1.66170842   1.09998260
 O   0.04870859   0.11455972   5.03406117
 O  -2.42124352  -0.77001209   4.90467273
 H   0.26708819   0.52959309   5.90506176
 H  -2.92439929  -0.63038343   5.74571442
 H   3.41629102   1.02685013  -1.39836757
 H   2.64393025   0.72455995  -2.95214402
 H   2.03439917   2.04022780  -1.91496159
 38
 Energy -1205.698175015
 C  -1.12420091  -0.05815121  -1.39504572
 C  -1.18130279   0.03254548   0.03945118
 C   0.02504647   0.20673264   0.82437040
 C   1.29742767   0.25160903   0.20240499
 C   1.44163557   0.02708343  -1.26196990
 C   0.14666802  -0.04988369  -2.04495814
 C  -2.41971405  -0.03531801   0.73939188
 C  -2.50295727   0.08689261   2.10528604
 C  -1.31017593   0.27848151   2.85313287
 C  -0.07989314   0.35424216   2.24355645
 C   0.18600703  -0.16593268  -3.43770068
 C  -0.98425643  -0.25956904  -4.18892386
 C  -2.23881789  -0.24505715  -3.55784445
 C  -2.30610162  -0.14935622  -2.18265175
 C   2.10921344  -1.42290384  -1.34457877
 C   2.53135195   0.49816527   1.00085148
 C   2.41643048   1.07057950  -1.89243144
 H  -3.34655221  -0.19839715   0.19135130
 H  -3.47515337   0.01554855   2.59798319
 S  -1.47369500   0.53934299   4.61537116
 H   0.81641497   0.50884298   2.84190866
 H   1.14070320  -0.17898454  -3.96588655
 H  -0.92161043  -0.33898690  -5.27725093
 H  -3.15355854  -0.31076637  -4.15054660
 H  -3.29026163  -0.13730084  -1.71466322
 H   2.25584568  -1.64398442  -2.41141856
 H   1.45285008  -2.19038266  -0.91061010
 H   3.08440001  -1.43612398  -0.84022384
 H   3.44397946   0.22632272   0.45949630
 H   2.53343890  -0.03226722   1.96395854
 H   2.60324524   1.58229384   1.22029289
 O   0.04803268   0.11786638   5.03543931
 O  -2.42556620  -0.75572524   4.90709150
 H   0.26811596   0.53419926   5.90537422
 H  -2.92837358  -0.61188352   5.74764524
 H   3.38790272   1.08602512  -1.38301134
 H   2.60848267   0.80965373  -2.94061900
 H   1.97477855   2.07710596  -1.85823388
 38
 Energy -1205.698218789
 C  -1.12551838  -0.06398507  -1.39467784
 C  -1.18323255   0.03447648   0.03919531
 C   0.02426818   0.19696318   0.82464128
 C   1.29740058   0.22710907   0.20512839
 C   1.44155696   0.02476787  -1.26233419
 C   0.14598760  -0.05884860  -2.04356440
 C  -2.42287374  -0.01560538   0.73887428
 C  -2.50450294   0.10820762   2.10463612
 C  -1.30940001   0.28410134   2.85323882
 C  -0.07835845   0.34525441   2.24415302
 C   0.18618782  -0.17554460  -3.43620965
 C  -0.98326042  -0.27219768  -4.18809028
 C  -2.23835050  -0.25930189  -3.55766137
 C  -2.30683021  -0.15991102  -2.18281615
 C   2.15218802  -1.39687847  -1.38818387
 C   2.53249364   0.43950763   1.01336399
 C   2.38007925   1.11965842  -1.86876763
 H  -3.35198992  -0.16447487   0.19067268
 H  -3.47784296   0.05095972   2.59700382
 S  -1.47191610   0.54693743   4.61539909
 H   0.82043822   0.49030937   2.84156424
 H   1.14153743  -0.18854163  -3.96363803
 H  -0.91990684  -0.35425318  -5.27618079
 H  -3.15259775  -0.32909675  -4.15064875
 H  -3.29136301  -0.15015594  -1.71553121
 H   2.30157866  -1.58891815  -2.46006586
 H   1.52207321  -2.19487505  -0.97050675
 H   3.13022738  -1.39501056  -0.88940486
 H   3.44731622   0.22732183   0.45057687
 H   2.54487450  -0.17106113   1.92922651
 H   2.58472985   1.50110554   1.32526349
 O   0.04734259   0.11789540   5.03631060
 O  -2.43025825  -0.74308524   4.90763992
 H   0.26937691   0.53381702   5.90593452
 H  -2.93243228  -0.59649305   5.74811089
 H   3.35410575   1.14956437  -1.36473043
 H   2.56888680   0.89325005  -2.92577365
 H   1.90703223   2.11010905  -1.80291634
 38
 Energy -1205.698243445
 C  -1.12706471  -0.06907301  -1.39366593
 C  -1.18469131   0.03898939   0.03941507
 C   0.02430855   0.19021483   0.82475343
 C   1.29773131   0.20612935   0.20656073
 C   1.44100998   0.02266388  -1.26339540
 C   0.14463980  -0.06948874  -2.04231506
 C  -2.42509477   0.00810995   0.73907791
 C  -2.50478436   0.13320520   2.10479487
 C  -1.30712678   0.29069030   2.85384521
 C  -0.07566917   0.33756264   2.24471883
 C   0.18492377  -0.18999120  -3.43466895
 C  -0.98434743  -0.29088889  -4.18619788
 C  -2.23944996  -0.27733458  -3.55562289
 C  -2.30826099  -0.17059054  -2.18140881
 C   2.19539630  -1.36725558  -1.42963937
 C   2.53407208   0.38941745   1.02132983
 C   2.34055252   1.16698243  -1.84673699
 H  -3.35654025  -0.12551750   0.19090866
 H  -3.47897495   0.09114849   2.59703279
 S  -1.46619966   0.55312388   4.61656075
 H   0.82569726   0.47110086   2.84120725
 H   1.14067484  -0.20426289  -3.96165725
 H  -0.92102736  -0.37815891  -5.27388260
 H  -3.15346372  -0.35210476  -4.14837636
 H  -3.29282809  -0.16104624  -1.71428449
 H   2.34541518  -1.53273928  -2.50563675
 H   1.59422049  -2.19441749  -1.02614064
 H   3.17670362  -1.34736402  -0.93797846
 H   3.44979119   0.23014116   0.44340676
 H   2.55715566  -0.28750122   1.89052600
 H   2.57037175   1.42459682   1.41174423
 O   0.04749689   0.10409034   5.03624583
 O  -2.44078817  -0.72514403   4.90656037
 H   0.27507292   0.51529887   5.90668777
 H  -2.94085160  -0.57395782   5.74748195
 H   3.31621170   1.21394796  -1.34691532
 H   2.52564275   0.97162446  -2.91080143
 H   1.83625811   2.13942721  -1.75204824
 38
 Energy -1205.698258682
 C  -1.12843052  -0.07549603  -1.39230566
 C  -1.18531910   0.04264012   0.03995021
 C   0.02508951   0.18491389   0.82473318
 C   1.29834895   0.18990373   0.20682283
 C   1.44039292   0.02317921  -1.26514423
 C   0.14313524  -0.08004042  -2.04136684
 C  -2.42601020   0.02938717   0.73982348
 C  -2.50369412   0.15534544   2.10554615
 C  -1.30389104   0.29579896   2.85479943
 C  -0.07237236   0.33062145   2.24514477
 C   0.18272595  -0.20484714  -3.43335654
 C  -0.98667604  -0.31198200  -4.18375224
 C  -2.24144108  -0.29937925  -3.55236384
 C  -2.30984390  -0.18473663  -2.17879366
 C   2.23772383  -1.33285715  -1.46876748
 C   2.53572076   0.35183574   1.02514239
 C   2.29905889   1.21413937  -1.82596149
 H  -3.35944158  -0.09017155   0.19180840
 H  -3.47829231   0.12697330   2.59795131
 S  -1.45819274   0.55788225   4.61805921
 H   0.83119861   0.45310286   2.84082929
 H   1.13832197  -0.21903663  -3.96085615
 H  -0.92383101  -0.40464727  -5.27101809
 H  -3.15553851  -0.38078033  -4.14410704
 H  -3.29417383  -0.17681677  -1.71111935
 H   2.39086280  -1.47139739  -2.54791608
 H   1.66505844  -2.18786908  -1.08211135
 H   3.22032064  -1.29526407  -0.98092338
 H   3.45154495   0.23862873   0.43705635
 H   2.57033081  -0.37662230   1.85245796
 H   2.55770148   1.36071043   1.47833075
 O   0.04757886   0.08134212   5.03599912
 O  -2.45528406  -0.70329546   4.90607674
 H   0.28250206   0.48601185   5.90756092
 H  -2.95245245  -0.54461555   5.74733025
 H   3.27766794   1.27677361  -1.33344597
 H   2.47583808   1.05002987  -2.89695160
 H   1.76596114   2.16757658  -1.70128929
 38
 Energy -1205.698271297
 C  -1.12755571  -0.07904630  -1.39182508
 C  -1.18525867   0.04788782   0.03961005
 C   0.02532244   0.18429577   0.82528015
 C   1.29906017   0.17973984   0.20888294
 C   1.44123806   0.02616491  -1.26461984
 C   0.14438423  -0.08689533  -2.04004195
 C  -2.42676389   0.04743711   0.73825178
 C  -2.50437263   0.17232824   2.10405926
 C  -1.30388116   0.29926605   2.85478115
 C  -0.07179467   0.32713050   2.24607349
 C   0.18479432  -0.21545739  -3.43164770
 C  -0.98400169  -0.32835001  -4.18209055
 C  -2.23906824  -0.31687161  -3.55116804
 C  -2.30838099  -0.19526809  -2.17824505
 C   2.27679082  -1.29714054  -1.49892711
 C   2.53703110   0.32049834   1.03076663
 C   2.26219616   1.25746550  -1.80405409
 H  -3.36097271  -0.06100544   0.18918199
 H  -3.47970501   0.15348185   2.59549964
 S  -1.45762634   0.55516533   4.61915242
 H   0.83256491   0.44138486   2.84233890
 H   1.14071914  -0.22913600  -3.95866919
 H  -0.92051944  -0.42567784  -5.26890849
 H  -3.15274601  -0.40413066  -4.14272412
 H  -3.29289025  -0.18848043  -1.71094885
 H   2.43496903  -1.41146160  -2.57993970
 H   1.72982141  -2.17608219  -1.12902365
 H   3.25881065  -1.24255989  -1.01170006
 H   3.45226835   0.25625512   0.43463698
 H   2.58518296  -0.45975149   1.81005531
 H   2.54504703   1.29726221   1.54822071
 O   0.04399462   0.06516164   5.03619442
 O  -2.46471007  -0.69954145   4.90025939
 H   0.28136349   0.46415410   5.90972724
 H  -2.96106546  -0.54130381   5.74208952
 H   3.24110061   1.33674917  -1.31434065
 H   2.43459630   1.11860829  -2.87954718
 H   1.70220966   2.19199120  -1.65657855
