 36
 Energy -920.1016465193  HoF 19.02 kcal
 C   -3.63159200   1.95696348   0.53671303
 C   -2.30112040   1.58777943   0.75234336
 C   -1.86588879   0.28608077   0.49508479
 C   -2.80533009  -0.67215670   0.04066758
 C   -4.13535367  -0.28373036  -0.19695068
 C   -4.54809152   1.02424220   0.04461953
 H   -3.95026431   2.98097753   0.74699411
 H   -1.58752296   2.32897413   1.12404812
 C   -0.42506055  -0.12416356   0.67564914
 C   -2.40513148  -2.06376721  -0.08184822
 H   -4.85078137  -1.03094942  -0.55387552
 H   -5.58536601   1.31509722  -0.13843691
 C   -1.21425869  -2.52066868   0.37686147
 C   -0.26644341  -1.60934364   1.03704689
 H   -3.14342768  -2.76424019  -0.48908366
 H   -0.97231887  -3.58680721   0.39471998
 C    0.42622628   0.11171237  -0.67842790
 C    1.86897368  -0.28957456  -0.49331147
 C    0.26001573   1.59407128  -1.04811583
 C    2.31228598  -1.59011799  -0.74254880
 C    2.80206226   0.67666364  -0.04252032
 C    1.20071322   2.51433768  -0.39019415
 C    3.64447750  -1.95033408  -0.52224055
 H    1.60375434  -2.33785285  -1.11055918
 C    4.13388443   0.29736021   0.19961523
 C    2.39363769   2.06657050   0.07220451
 H    0.95302981   3.57903475  -0.41451331
 C    4.55466163  -1.00953294  -0.03389765
 H    3.96944713  -2.97365634  -0.72611362
 H    4.84426707   1.05068809   0.55378431
 H    3.12727997   2.77327260   0.47710038
 H    5.59323871  -1.29333252   0.15281904
 O   -0.61909691   1.97534700  -1.80517999
 O    0.61329313  -2.00032414   1.78857136
 H   -0.05731053  -0.48647908  -1.46744569
 H    0.06311068   0.46785860   1.46642059
 36
 Energy -920.1015348499 Gradient 0.00008197  HoF 19.09 kcal
 C  -3.68344235   2.00704726   0.49540550
 C  -2.34394015   1.70137187   0.75294601
 C  -1.85123927   0.40973186   0.55553881
 C  -2.74237931  -0.60303896   0.12071091
 C  -4.08146523  -0.27902243  -0.15811004
 C  -4.55116370   1.01968764   0.02247232
 H  -4.04687632   3.02476645   0.65808343
 H  -1.67083704   2.48550738   1.11061305
 C  -0.39874626   0.06321012   0.77311993
 C  -2.28572105  -1.98137436   0.05977079
 H  -4.75876723  -1.06844599  -0.49824645
 H  -5.59501886   1.26073525  -0.19275807
 C  -1.08660164  -2.37346587   0.55518552
 C  -0.18603477  -1.40026655   1.19197436
 H  -2.98909086  -2.72542696  -0.33181274
 H  -0.80376710  -3.42768751   0.61928337
 C   0.45265657   0.29819472  -0.58080879
 C   1.88090413  -0.16573386  -0.43314106
 C   0.34466691   1.79820893  -0.89629076
 C   2.26577573  -1.47175453  -0.74305548
 C   2.85952213   0.74333321   0.03752127
 C   1.32741736   2.65394368  -0.21172372
 C   3.58576238  -1.89365171  -0.56432452
 H   1.51910506  -2.17399241  -1.12592431
 C   4.17903457   0.30152028   0.23783150
 C   2.50797190   2.14231300   0.21489100
 H   1.12178874   3.72758467  -0.18959447
 C   4.54215420  -1.01018628  -0.05701867
 H   3.86561868  -2.91969092  -0.81608556
 H   4.92571337   1.01038641   0.60865504
 H   3.27398951   2.80316653   0.63679445
 H   5.57168294  -1.34236702   0.09713963
 O  -0.52230000   2.24451184  -1.63186071
 O   0.69606420  -1.72510089   1.97115488
 H  -0.06325980  -0.25514408  -1.38168152
 H   0.05447698   0.69895385   1.55089144
 36
 Energy -920.1015463835 Gradient 0.00007267  HoF 19.08 kcal
 C  -3.69786203   1.99455710   0.48328668
 C  -2.35718612   1.69892088   0.74673302
 C  -1.85525643   0.40988133   0.55593320
 C  -2.73809001  -0.61048102   0.12164631
 C  -4.07831098  -0.29653113  -0.16309539
 C  -4.55730221   0.99967623   0.01101432
 H  -4.06865714   3.01042061   0.64087344
 H  -1.69079889   2.48902304   1.10370243
 C  -0.40106872   0.07341942   0.77817665
 C  -2.27206595  -1.98599870   0.06715452
 H  -4.74911758  -1.09176354  -0.50258591
 H  -5.60199244   1.23292458  -0.20871604
 C  -1.07187892  -2.36852091   0.56742440
 C  -0.17935451  -1.38700579   1.20274024
 H  -2.96943441  -2.73605893  -0.32371572
 H  -0.78231628  -3.42060803   0.63623008
 C   0.44868121   0.31075490  -0.57588303
 C   1.87471832  -0.16320677  -0.43748154
 C   0.34992659   1.81351925  -0.88144396
 C   2.24898613  -1.46994930  -0.75727368
 C   2.86169629   0.73621369   0.03389873
 C   1.34031139   2.65824060  -0.19389288
 C   3.56671352  -1.90224585  -0.58709206
 H   1.49546320  -2.16447817  -1.14085900
 C   4.17906602   0.28400363   0.22509693
 C   2.52004748   2.13633014   0.22243927
 H   1.14147119   3.73295838  -0.16330106
 C   4.53160836  -1.02847516  -0.07906331
 H   3.83822254  -2.92867725  -0.84633239
 H   4.93239769   0.98538729   0.59668312
 H   3.29265716   2.78955557   0.64418772
 H   5.55947859  -1.36874282   0.06838323
 O  -0.51080255   2.27049508  -1.61739976
 O   0.70302138  -1.70282662   1.98522980
 H  -0.07322524  -0.23372266  -1.37889906
 H   0.04671681   0.71453355   1.55470386
 36
 Energy -920.1014527114 Gradient 0.00008132  HoF 19.14 kcal
 C  -3.71299637   1.98112536   0.46710797
 C  -2.37106248   1.69663471   0.73672579
 C  -1.85886729   0.41056422   0.55317154
 C  -2.73308493  -0.61839988   0.12134300
 C  -4.07458397  -0.31571392  -0.16927465
 C  -4.56352078   0.97793159  -0.00350781
 H  -4.09162522   2.99503060   0.61849923
 H  -1.71227919   2.49339841   1.09256601
 C  -0.40285517   0.08537587   0.77983302
 C  -2.25738830  -1.99091017   0.07570155
 H  -4.73851792  -1.11760069  -0.50662558
 H  -5.60909004   1.20254252  -0.22802427
 C  -1.05600031  -2.36248893   0.58125584
 C  -0.17182808  -1.37119836   1.21291870
 H  -2.94865005  -2.74790573  -0.31267634
 H  -0.75940734  -3.41214346   0.65692733
 C   0.44724693   0.32434663  -0.57485856
 C   1.86996547  -0.16116560  -0.44356333
 C   0.35585997   1.83024856  -0.86667239
 C   2.23277304  -1.46902880  -0.77199092
 C   2.86568457   0.72749306   0.02963504
 C   1.35899712   2.66261728  -0.18297525
 C   3.54734949  -1.91301849  -0.60794515
 H   1.47235138  -2.15524613  -1.15700348
 C   4.17985149   0.26349242   0.21475475
 C   2.53613410   2.12922857   0.22602861
 H   1.16843393   3.73858516  -0.14483948
 C   4.52078865  -1.05006329  -0.09759348
 H   3.80979093  -2.94013602  -0.87375421
 H   4.93988131   0.95659275   0.58822909
 H   3.31532056   2.77409720   0.64852545
 H   5.54620002  -1.39960337   0.04523205
 O  -0.51624176   2.29968735  -1.58184202
 O   0.71039915  -1.67606621   1.99981049
 H  -0.08061553  -0.21145233  -1.37975674
 H   0.03921117   0.73281780   1.55440843
 36
 Energy -920.1013912886 Gradient 0.00009041  HoF 19.18 kcal
 C  -3.72934996   1.96726154   0.44483292
 C  -2.38632819   1.69491625   0.72182635
 C  -1.86371601   0.41148126   0.54943585
 C  -2.72857098  -0.62713721   0.12155831
 C  -4.07118992  -0.33673958  -0.17626257
 C  -4.57048460   0.95435512  -0.02174455
 H  -4.11610967   2.97937352   0.58739007
 H  -1.73524145   2.49930317   1.07433197
 C  -0.40601757   0.09843728   0.78272008
 C  -2.24253749  -1.99639621   0.08702439
 H  -4.72777291  -1.14608148  -0.51019440
 H  -5.61684910   1.16943378  -0.25182676
 C  -1.03986967  -2.35572004   0.59832504
 C  -0.16489162  -1.35360140   1.22558725
 H  -2.92709453  -2.76110396  -0.29811836
 H  -0.73565052  -3.40257278   0.68192072
 C   0.44458044   0.33820383  -0.57165951
 C   1.86387094  -0.15916511  -0.44768340
 C   0.36438351   1.84689111  -0.85219595
 C   2.21524632  -1.46721033  -0.78756710
 C   2.86785014   0.71782560   0.02943418
 C   1.37581100   2.66617881  -0.16472152
 C   3.52666036  -1.92295570  -0.63073547
 H   1.44805151  -2.14410561  -1.17565350
 C   4.17879243   0.24195032   0.20716322
 C   2.54978067   2.12060692   0.23723104
 H   1.19368613   3.74324412  -0.11777651
 C   4.50836402  -1.07177870  -0.11639913
 H   3.78026466  -2.94993734  -0.90553449
 H   4.94534044   0.92605525   0.58390172
 H   3.33499554   2.75620175   0.66258053
 H   5.53134683  -1.43056181   0.02075201
 O  -0.50577104   2.32878285  -1.56151332
 O   0.71726852  -1.64630402   2.01707941
 H  -0.08892238  -0.18810056  -1.37903785
 H   0.02885092   0.75320552   1.55527089
 36
 Energy -920.101326112 Gradient 0.00010090  HoF 19.22 kcal
 C  -3.74512815   1.95303911   0.42272078
 C  -2.40124940   1.69271008   0.70735807
 C  -1.86831201   0.41213247   0.54564733
 C  -2.72365051  -0.63587023   0.12125127
 C  -4.06714190  -0.35761824  -0.18395773
 C  -4.57669723   0.93078004  -0.04045356
 H  -4.13998349   2.96318569   0.55671253
 H  -1.75791129   2.50429385   1.05728359
 C  -0.40904750   0.11126815   0.78535539
 C  -2.22743712  -2.00175059   0.09778302
 H  -4.71631653  -1.17415793  -0.51485758
 H  -5.62367037   1.13641232  -0.27634812
 C  -1.02405614  -2.34884122   0.61569696
 C  -0.15827660  -1.33604223   1.23843930
 H  -2.90514113  -2.77402917  -0.28438090
 H  -0.71241842  -3.39281431   0.70748163
 C   0.44195358   0.35211130  -0.56863665
 C   1.85772928  -0.15702706  -0.45200479
 C   0.37282011   1.86348401  -0.83757139
 C   2.19767447  -1.46511816  -0.80316967
 C   2.86982201   0.70825376   0.02904826
 C   1.39223926   2.66940456  -0.14590503
 C   3.50577218  -1.93255189  -0.65333611
 H   1.42390533  -2.13274356  -1.19432959
 C   4.17740905   0.22060214   0.19948325
 C   2.56308958   2.11181333   0.24853939
 H   1.21848471   3.74741201  -0.08991306
 C   4.49559676  -1.09318590  -0.13508617
 H   3.75051281  -2.95932146  -0.93688620
 H   4.95042323   0.89551584   0.57956637
 H   3.35421568   2.73811816   0.67672181
 H   5.51604228  -1.46114379  -0.00343519
 O  -0.49509008   2.35800808  -1.54101678
 O   0.72325860  -1.61654861   2.03493264
 H  -0.09696269  -0.16442228  -1.37866511
 H   0.01862951   0.77319785   1.55583091
 36
 Energy -920.1012470311 Gradient 0.00010761  HoF 19.27 kcal
 C  -3.76088729   1.93843876   0.40033683
 C  -2.41627036   1.69032620   0.69272261
 C  -1.87291203   0.41279599   0.54187572
 C  -2.71865459  -0.64451562   0.12110429
 C  -4.06293008  -0.37866457  -0.19151826
 C  -4.58277964   0.90683630  -0.05926849
 H  -4.16384950   2.94649703   0.52563368
 H  -1.78098690   2.50931592   1.03978664
 C  -0.41205934   0.12424618   0.78777380
 C  -2.21228223  -2.00687380   0.10897906
 H  -4.70451878  -1.20246684  -0.51919697
 H  -5.63026100   1.10295865  -0.30097519
 C  -1.00820300  -2.34169093   0.63325954
 C  -0.15170882  -1.31827342   1.25135955
 H  -2.88315409  -2.78671745  -0.26988125
 H  -0.68921658  -3.38266829   0.73332154
 C   0.43944516   0.36608046  -0.56555353
 C   1.85151195  -0.15485076  -0.45609876
 C   0.38151054   1.87990137  -0.82323676
 C   2.18008984  -1.46273076  -0.81861409
 C   2.87149607   0.69855095   0.02900948
 C   1.40915319   2.67261662  -0.12825197
 C   3.48477658  -1.94171092  -0.67566988
 H   1.39990322  -2.12075852  -1.21325190
 C   4.17565063   0.19932411   0.19222458
 C   2.57639470   2.10288761   0.25948482
 H   1.24407320   3.75150449  -0.06379865
 C   4.48252820  -1.11429542  -0.15333835
 H   3.72077643  -2.96803028  -0.96813819
 H   4.95489992   0.86516330   0.57554341
 H   3.37340068   2.71972963   0.69043321
 H   5.50033813  -1.49136978  -0.02721935
 O  -0.48444598   2.38655343  -1.52049235
 O   0.72925135  -1.58664582   2.05257428
 H  -0.10469043  -0.14081995  -1.37807826
 H   0.00815215   0.79343791   1.55618266
 36
 Energy -920.1011720242 Gradient 0.00011473  HoF 19.32 kcal
 C  -3.77637576   1.92381367   0.37765985
 C  -2.43119761   1.68794375   0.67782436
 C  -1.87762380   0.41352402   0.53816456
 C  -2.71361308  -0.65309670   0.12112746
 C  -4.05848425  -0.39962310  -0.19898545
 C  -4.58852183   0.88288246  -0.07812984
 H  -4.18736280   2.92970808   0.49397786
 H  -1.80385707   2.51414061   1.02191845
 C  -0.41564837   0.13727586   0.79128518
 C  -2.19702644  -2.01169112   0.12009297
 H  -4.69249448  -1.23054030  -0.52346534
 H  -5.63639822   1.06935077  -0.32569036
 C  -0.99223552  -2.33413050   0.65036977
 C  -0.14510513  -1.30028195   1.26390208
 H  -2.86090228  -2.79901863  -0.25564089
 H  -0.66573704  -3.37197931   0.75827614
 C   0.43686858   0.37986400  -0.56191066
 C   1.84512654  -0.15274443  -0.45987968
 C   0.39030649   1.89590138  -0.80842760
 C   2.16221536  -1.46030681  -0.83364057
 C   2.87308665   0.68879294   0.02884093
 C   1.42605188   2.67542269  -0.11044203
 C   3.46341059  -1.95075375  -0.69806689
 H   1.37560338  -2.10895466  -1.23107272
 C   4.17368002   0.17799122   0.18444657
 C   2.58952557   2.09365714   0.27066591
 H   1.26950479   3.75504219  -0.03758911
 C   4.46914566  -1.13530349  -0.17219052
 H   3.69050949  -2.97655859  -0.99930742
 H   4.95930853   0.83450565   0.57081346
 H   3.39234690   2.70105809   0.70424739
 H   5.48429900  -1.52135383  -0.05189968
 O  -0.47338105   2.41492424  -1.49951891
 O   0.73565340  -1.55649307   2.06924474
 H  -0.11266150  -0.11737526  -1.37673140
 H  -0.00299899   0.81360808   1.55748285
 36
 Energy -920.1010896217 Gradient 0.00012322  HoF 19.37 kcal
 C  -3.79117267   1.90915366   0.35499408
 C  -2.44549916   1.68549404   0.66255725
 C  -1.88201056   0.41421826   0.53440361
 C  -2.70849198  -0.66158933   0.12175801
 C  -4.05395338  -0.42048079  -0.20529950
 C  -4.59387017   0.85897290  -0.09619264
 H  -4.20992407   2.91285183   0.46214522
 H  -1.82595146   2.51892854   1.00302373
 C  -0.41883426   0.15021490   0.79390205
 C  -2.18189585  -2.01636138   0.13193485
 H  -4.68055487  -1.25847806  -0.52595565
 H  -5.64210676   1.03587983  -0.34918272
 C  -0.97640528  -2.32648012   0.66789633
 C  -0.13861428  -1.28225672   1.27655679
 H  -2.83892534  -2.81106324  -0.24026832
 H  -0.64259176  -3.36112423   0.78375897
 C   0.43433772   0.39373527  -0.55888280
 C   1.83867851  -0.15053638  -0.46438986
 C   0.39911833   1.91194744  -0.79404796
 C   2.14424992  -1.45761309  -0.84928153
 C   2.87445457   0.67893018   0.02809972
 C   1.44229077   2.67762080  -0.09144409
 C   3.44176954  -1.95955938  -0.72063092
 H   1.35130502  -2.09674323  -1.24945859
 C   4.17126790   0.15652776   0.17653728
 C   2.60236292   2.08402559   0.28162662
 H   1.29422729   3.75775299  -0.00920361
 C   4.45528413  -1.15630645  -0.19090284
 H   3.65997864  -2.98473047  -1.03051992
 H   4.96302256   0.80371112   0.56611444
 H   3.41082357   2.68174366   0.71812312
 H   5.46756071  -1.55144772  -0.07605390
 O  -0.46157025   2.44326052  -1.47950400
 O   0.74153502  -1.52611600   2.08633328
 H  -0.12042342  -0.09363965  -1.37604335
 H  -0.01374341   0.83346223   1.55805735
 36
 Energy -920.1009977256 Gradient 0.00012793  HoF 19.43 kcal
 C  -3.80551633   1.89440539   0.33191008
 C  -2.45938128   1.68302338   0.64638298
 C  -1.88628240   0.41485182   0.53043569
 C  -2.70354551  -0.67015796   0.12334502
 C  -4.04955776  -0.44151899  -0.21017349
 C  -4.59907101   0.83487271  -0.11345256
 H  -4.23178682   2.89594416   0.42926838
 H  -1.84735164   2.52356437   0.98231665
 C  -0.42191750   0.16319135   0.79605535
 C  -2.16721688  -2.02101152   0.14511805
 H  -4.66896534  -1.28666213  -0.52603784
 H  -5.64766309   1.00210740  -0.37151341
 C  -0.96083381  -2.31857832   0.68601363
 C  -0.13192831  -1.26395222   1.28879659
 H  -2.81769521  -2.82314404  -0.22271665
 H  -0.61969588  -3.34987344   0.81004150
 C   0.43192426   0.40765543  -0.55635558
 C   1.83214636  -0.14827596  -0.46916869
 C   0.40823923   1.92782219  -0.78024329
 C   2.12631816  -1.45450007  -0.86565339
 C   2.87543344   0.66883541   0.02785932
 C   1.45891993   2.67968039  -0.07367028
 C   3.41994315  -1.96799389  -0.74342634
 H   1.32759407  -2.08364551  -1.27011061
 C   4.16823055   0.13477619   0.16962056
 C   2.61490241   2.07408728   0.29269164
 H   1.31960132   3.76028703   0.01713248
 C   4.44086049  -1.17733674  -0.20892030
 H   3.62937155  -2.99221682  -1.06240382
 H   4.96596631   0.77224496   0.56297574
 H   3.42882645   2.66212063   0.73219929
 H   5.45010759  -1.58157242  -0.09911823
 O  -0.44945893   2.47151118  -1.45981067
 O   0.74779914  -1.49542632   2.10259240
 H  -0.12799527  -0.06987155  -1.37576850
 H  -0.02445014   0.85326554   1.55810909
 36
 Energy -920.1009001503 Gradient 0.00013251  HoF 19.49 kcal
 C  -3.81943830   1.87948009   0.30863363
 C  -2.47297503   1.68032875   0.62987076
 C  -1.89052838   0.41532777   0.52644480
 C  -2.69867935  -0.67881173   0.12541268
 C  -4.04514370  -0.46254995  -0.21446716
 C  -4.60398956   0.81070093  -0.13045759
 H  -4.25300417   2.87879917   0.39599459
 H  -1.86847734   2.52827550   0.96079288
 C  -0.42506266   0.17598427   0.79806037
 C  -2.15280738  -2.02564896   0.15911276
 H  -4.65746393  -1.31468690  -0.52532526
 H  -5.65283664   0.96834880  -0.39347948
 C  -0.94554629  -2.31065707   0.70472683
 C  -0.12529205  -1.24568377   1.30091353
 H  -2.79683058  -2.83512019  -0.20392395
 H  -0.59724089  -3.33849237   0.83709486
 C   0.42950126   0.42165489  -0.55389865
 C   1.82555707  -0.14581471  -0.47406312
 C   0.41753039   1.94360830  -0.76641565
 C   2.10825109  -1.45108235  -0.88179133
 C   2.87628600   0.65890318   0.02718665
 C   1.47536823   2.68153880  -0.05564274
 C   3.39787050  -1.97609718  -0.76607879
 H   1.30357093  -2.07026785  -1.28972445
 C   4.16491750   0.11321187   0.16214851
 C   2.62721094   2.06401014   0.30373499
 H   1.34463193   3.76239386   0.04430823
 C   4.42616157  -1.19804071  -0.22724501
 H   3.59847290  -2.99934135  -1.09378490
 H   4.96854682   0.74101951   0.55904405
 H   3.44645582   2.64207437   0.74651111
 H   5.43228596  -1.61131736  -0.12259778
 O  -0.43676072   2.49943371  -1.44044737
 O   0.75437933  -1.46466919   2.11821632
 H  -0.13527789  -0.04568365  -1.37576775
 H  -0.03531758   0.87293694   1.55789239
 36
 Energy -920.1007970698 Gradient 0.00013923  HoF 19.55 kcal
 C  -3.83300599   1.86424455   0.28517255
 C  -2.48638453   1.67726678   0.61335967
 C  -1.89473702   0.41556712   0.52241880
 C  -2.69380542  -0.68746557   0.12741438
 C  -4.04047549  -0.48353841  -0.21906913
 C  -4.60846117   0.78647699  -0.14791218
 H  -4.27378353   2.86124323   0.36250506
 H  -1.88927392   2.53218529   0.93934636
 C  -0.42837506   0.18864429   0.79999323
 C  -2.13869995  -2.03018623   0.17361192
 H  -4.64570394  -1.34256369  -0.52479904
 H  -5.65739414   0.93457008  -0.41611434
 C  -0.93073530  -2.30261344   0.72397632
 C  -0.11869153  -1.22738749   1.31276810
 H  -2.77640035  -2.84696445  -0.18427347
 H  -0.57549315  -3.32690770   0.86503174
 C   0.42721836   0.43566804  -0.55132609
 C   1.81895878  -0.14327759  -0.47889523
 C   0.42672406   1.95930514  -0.75219202
 C   2.09012163  -1.44755731  -0.89750606
 C   2.87710079   0.64904660   0.02628896
 C   1.49195846   2.68322625  -0.03782328
 C   3.37563551  -1.98396280  -0.78835204
 H   1.27958645  -2.05693280  -1.30857700
 C   4.16152650   0.09186438   0.15435301
 C   2.63963337   2.05388976   0.31429620
 H   1.36996157   3.76425370   0.07087942
 C   4.41128431  -1.21846370  -0.24559355
 H   3.56727789  -3.00619054  -1.12452396
 H   4.97104417   0.70993066   0.55448932
 H   3.46427411   2.62215768   0.75976792
 H   5.41422466  -1.64067066  -0.14612831
 O  -0.42455070   2.52725381  -1.41999020
 O   0.76137371  -1.43371187   2.13291370
 H  -0.14231886  -0.02133887  -1.37565906
 H  -0.04653605   0.89221499   1.55774272
 36
 Energy -920.1006902374 Gradient 0.00014370  HoF 19.62 kcal
 C  -3.84632976   1.84877129   0.26124001
 C  -2.49974226   1.67402575   0.59642705
 C  -1.89900558   0.41575056   0.51818866
 C  -2.68883113  -0.69611470   0.12925976
 C  -4.03563130  -0.50459698  -0.22372294
 C  -4.61269932   0.76198708  -0.16549849
 H  -4.29426617   2.84330056   0.32838566
 H  -1.90996083   2.53583673   0.91739273
 C  -0.43185832   0.20126168   0.80200975
 C  -2.12439641  -2.03451323   0.18773595
 H  -4.63369579  -1.37041879  -0.52440393
 H  -5.66162459   0.90047863  -0.43879680
 C  -0.91590862  -2.29431420   0.74299369
 C  -0.11228276  -1.20902770   1.32459372
 H  -2.75546843  -2.85847689  -0.16538316
 H  -0.55363760  -3.31492987   0.89243855
 C   0.42504353   0.44978337  -0.54862861
 C   1.81229750  -0.14064557  -0.48342234
 C   0.43611806   1.97490411  -0.73791232
 C   2.07190809  -1.44370591  -0.91297449
 C   2.87770672   0.63905975   0.02575027
 C   1.50871484   2.68470169  -0.02023164
 C   3.35318555  -1.99147126  -0.81030585
 H   1.25545404  -2.04304247  -1.32702740
 C   4.15776873   0.07053102   0.14699794
 C   2.65196828   2.04357784   0.32480964
 H   1.39540808   3.76573239   0.09736917
 C   4.39603095  -1.23868249  -0.26353148
 H   3.53599380  -3.01252708  -1.15487743
 H   4.97303902   0.67881667   0.55043916
 H   3.48188319   2.60177386   0.77315915
 H   5.39564641  -1.66986036  -0.16925154
 O  -0.41225216   2.55511747  -1.39886737
 O   0.76851935  -1.40293136   2.14699640
 H  -0.14906737   0.00308511  -1.37539165
 H  -0.05814761   0.91161158   1.55752828
 36
 Energy -920.1005797316 Gradient 0.00014677  HoF 19.69 kcal
 C  -3.85929806   1.83297111   0.23693524
 C  -2.51289742   1.67052528   0.57918483
 C  -1.90315028   0.41580892   0.51395618
 C  -2.68375333  -0.70476797   0.13133466
 C  -4.03052157  -0.52568719  -0.22822158
 C  -4.61654744   0.73730790  -0.18327736
 H  -4.31428232   2.82496864   0.29359751
 H  -1.93051683   2.53918480   0.89472342
 C  -0.43531702   0.21385771   0.80386122
 C  -2.11018249  -2.03871261   0.20201859
 H  -4.62141898  -1.39821217  -0.52362058
 H  -5.66535259   0.86619063  -0.46176567
 C  -0.90107740  -2.28584723   0.76155881
 C  -0.10598462  -1.19060956   1.33606744
 H  -2.73489256  -2.86969617  -0.14595140
 H  -0.53176360  -3.30267459   0.91928302
 C   0.42287659   0.46405403  -0.54601746
 C   1.80552110  -0.13788090  -0.48801185
 C   0.44577489   1.99049099  -0.72356198
 C   2.05366747  -1.43956010  -0.92838801
 C   2.87804776   0.62909211   0.02532027
 C   1.52530587   2.68592759  -0.00210638
 C   3.33057520  -1.99862196  -0.83202601
 H   1.23164387  -2.02883502  -1.34577853
 C   4.15360790   0.04921706   0.13994480
 C   2.66397859   2.03299163   0.33579258
 H   1.42086089   3.76685184   0.12431923
 C   4.38043304  -1.25869951  -0.28110328
 H   3.50445132  -3.01834673  -1.18505679
 H   4.97448045   0.64758248   0.54681364
 H   3.49904810   2.58108459   0.78703392
 H   5.37663171  -1.69875360  -0.19181260
 O  -0.39901917   2.58291350  -1.37834247
 O   0.77494024  -1.37212150   2.16113844
 H  -0.15565099   0.02794748  -1.37528776
 H  -0.06976943   0.93061563   1.55733527
 36
 Energy -920.100472217 Gradient 0.00014686  HoF 19.76 kcal
 C  -3.87200569   1.81697151   0.21273991
 C  -2.52585117   1.66678174   0.56177360
 C  -1.90728664   0.41578367   0.50933098
 C  -2.67866061  -0.71334413   0.13306914
 C  -4.02524661  -0.54663571  -0.23301427
 C  -4.62009572   0.71265788  -0.20106085
 H  -4.33394282   2.80626495   0.25925386
 H  -1.95080905   2.54216180   0.87193362
 C  -0.43893239   0.22638136   0.80555537
 C  -2.09610839  -2.04270726   0.21657770
 H  -4.60898968  -1.42571346  -0.52322981
 H  -5.66867569   0.83188939  -0.48458997
 C  -0.88681533  -2.27714122   0.78110730
 C  -0.09989206  -1.17206606   1.34764841
 H  -2.71426546  -2.88078239  -0.12606398
 H  -0.51078747  -3.29009035   0.94759215
 C   0.42090801   0.47818803  -0.54340107
 C   1.79879909  -0.13510994  -0.49260514
 C   0.45548195   2.00575801  -0.70905280
 C   2.03551635  -1.43519221  -0.94383602
 C   2.87828929   0.61908533   0.02476114
 C   1.54187597   2.68680175   0.01598533
 C   3.30798403  -2.00540531  -0.85378042
 H   1.20805701  -2.01425615  -1.36469792
 C   4.14926597   0.02803783   0.13279252
 C   2.67586183   2.02219019   0.34672120
 H   1.44610776   3.76740990   0.15149247
 C   4.36469755  -1.27839886  -0.29875937
 H   3.47312534  -3.02364796  -1.21522435
 H   4.97562208   0.61645490   0.54305933
 H   3.51595482   2.55997871   0.80100414
 H   5.35739174  -1.72730156  -0.21452764
 O  -0.38593684   2.61018668  -1.35718289
 O   0.78174205  -1.34096890   2.17468450
 H  -0.16187038   0.05280605  -1.37518983
 H  -0.08191309   0.94967380   1.55692641
 36
 Energy -920.1003510632 Gradient 0.00015309  HoF 19.83 kcal
 C  -3.88416063   1.80102579   0.18868651
 C  -2.53841651   1.66292437   0.54441241
 C  -1.91133306   0.41566792   0.50488992
 C  -2.67358993  -0.72174522   0.13497047
 C  -4.01994292  -0.56725795  -0.23729112
 C  -4.62333943   0.68823422  -0.21834492
 H  -4.35284184   2.78760107   0.22485223
 H  -1.97048608   2.54480082   0.84890848
 C  -0.44259783   0.23868144   0.80727758
 C  -2.08224037  -2.04642417   0.23092657
 H  -4.59668981  -1.45269460  -0.52206106
 H  -5.67165785   0.79801213  -0.50669634
 C  -0.87283092  -2.26837522   0.80015392
 C  -0.09397835  -1.15380168   1.35877541
 H  -2.69393696  -2.89139150  -0.10643863
 H  -0.49022027  -3.27740670   0.97507879
 C   0.41899980   0.49261935  -0.54053857
 C   1.79195362  -0.13218664  -0.49705404
 C   0.46552680   2.02124122  -0.69411459
 C   2.01703595  -1.43046116  -0.95931477
 C   2.87843701   0.60892176   0.02436787
 C   1.55883485   2.68754946   0.03433092
 C   3.28488157  -2.01194724  -0.87598413
 H   1.18416992  -1.99908543  -1.38366212
 C   4.14464479   0.00654432   0.12532575
 C   2.68789614   2.01106446   0.35767804
 H   1.47216329   3.76778103   0.17865470
 C   4.34849282  -1.29817933  -0.31696425
 H   3.44098399  -3.02851297  -1.24606933
 H   4.97654932   0.58476483   0.53883526
 H   3.53308256   2.53846730   0.81467323
 H   5.33759913  -1.75586989  -0.23805788
 O  -0.37236954   2.63770442  -1.33553128
 O   0.78822762  -1.31064051   2.18759295
 H  -0.16793952   0.07840756  -1.37499046
 H  -0.09407661   0.96802038   1.55682325
 36
 Energy -920.1002292778 Gradient 0.00015520  HoF 19.91 kcal
 C  -3.89591174   1.78487657   0.16436006
 C  -2.55069460   1.65883529   0.52664042
 C  -1.91534171   0.41538928   0.50039040
 C  -2.66871424  -0.73019942   0.13755471
 C  -4.01473023  -0.58790648  -0.24075486
 C  -4.62637944   0.66368801  -0.23532133
 H  -4.37107820   2.76865996   0.18987901
 H  -1.98974456   2.54713640   0.82512854
 C  -0.44626987   0.25088979   0.80885850
 C  -2.06876309  -2.05008329   0.24567166
 H  -4.58457019  -1.47964654  -0.51977124
 H  -5.67431672   0.76397652  -0.52844619
 C  -0.85877011  -2.25950453   0.81830313
 C  -0.08813699  -1.13555368   1.36945415
 H  -2.67414651  -2.90181264  -0.08602542
 H  -0.46938242  -3.26450355   1.00122772
 C   0.41719733   0.50717733  -0.53776085
 C   1.78512042  -0.12911083  -0.50165616
 C   0.47578102   2.03659661  -0.67909612
 C   1.99849887  -1.42540892  -0.97488259
 C   2.87847108   0.59874968   0.02382847
 C   1.57588193   2.68797041   0.05271790
 C   3.26158118  -2.01816405  -0.89806652
 H   1.16035468  -1.98347039  -1.40275744
 C   4.13973208  -0.01494047   0.11794877
 C   2.69988658   1.99973116   0.36867730
 H   1.49814051   3.76760118   0.20625006
 C   4.33194483  -1.31781023  -0.33496255
 H   3.40873554  -3.03293867  -1.27668745
 H   4.97706519   0.55293672   0.53482184
 H   3.55004397   2.51644934   0.82864400
 H   5.31729903  -1.78438509  -0.26124735
 O  -0.35827234   2.66534120  -1.31357355
 O   0.79448655  -1.28015282   2.20008620
 H  -0.17376928   0.10424572  -1.37483200
 H  -0.10653914   0.98625342   1.55656777
 36
 Energy -920.1001083132 Gradient 0.00016020  HoF 19.99 kcal
 C  -3.90720928   1.76838756   0.13927530
 C  -2.56262388   1.65443981   0.50800997
 C  -1.91925966   0.41486162   0.49564641
 C  -2.66383763  -0.73885289   0.14045407
 C  -4.00943032  -0.60879803  -0.24375898
 C  -4.62910892   0.63884108  -0.25233505
 H  -4.38868167   2.74935854   0.15363327
 H  -2.00847770   2.54912543   0.79971907
 C  -0.44997902   0.26290522   0.81016316
 C  -2.05548478  -2.05381526   0.26122311
 H  -4.57250292  -1.50677020  -0.51643278
 H  -5.67661379   0.72964130  -0.55009536
 C  -0.84510751  -2.25057143   0.83741397
 C  -0.08244031  -1.11724358   1.38018330
 H  -2.65462236  -2.91221448  -0.06460744
 H  -0.44906382  -3.25138853   1.02873665
 C   0.41553299   0.52182951  -0.53506775
 C   1.77828419  -0.12576968  -0.50631484
 C   0.48605096   2.05191023  -0.66401883
 C   1.97997829  -1.42010185  -0.98992170
 C   2.87845625   0.58881303   0.02297030
 C   1.59288275   2.68829839   0.07093552
 C   3.23816382  -2.02402969  -0.91958575
 H   1.13655080  -1.96773782  -1.42079879
 C   4.13472164  -0.03600220   0.11014344
 C   2.71177860   1.98842140   0.37923092
 H   1.52422828   3.76723611   0.23332579
 C   4.31526845  -1.33695812  -0.35299391
 H   3.37619749  -3.03703852  -1.30626848
 H   4.97742544   0.52159750   0.53001495
 H   3.56685444   2.49462719   0.84173487
 H   5.29680271  -1.81229186  -0.28451977
 O  -0.34420018   2.69275152  -1.29145279
 O   0.80064768  -1.24963886   2.21239177
 H  -0.17915458   0.13030648  -1.37484734
 H  -0.11922090   1.00420643   1.55604552
 36
 Energy -920.0999832775 Gradient 0.00015802  HoF 20.06 kcal
 C  -3.91826907   1.75169383   0.11360041
 C  -2.57449032   1.64979722   0.48883603
 C  -1.92335774   0.41416958   0.49080323
 C  -2.65934892  -0.74746759   0.14374059
 C  -4.00435448  -0.62963956  -0.24648562
 C  -4.63176081   0.61394561  -0.26959733
 H  -4.40579018   2.72975454   0.11654555
 H  -2.02703910   2.55071897   0.77362313
 C  -0.45402873   0.27471357   0.81154468
 C  -2.04300559  -2.05737041   0.27807040
 H  -4.56072896  -1.53377303  -0.51251426
 H  -5.67868826   0.69527403  -0.57207803
 C  -0.83224993  -2.24152942   0.85758763
 C  -0.07641375  -1.09913762   1.39043055
 H  -2.63624483  -2.92238465  -0.04091968
 H  -0.43001067  -3.23814865   1.05762985
 C   0.41387411   0.53648411  -0.53216788
 C   1.77138930  -0.12233959  -0.51057487
 C   0.49635875   2.06704767  -0.64871983
 C   1.96136282  -1.41463685  -1.00427814
 C   2.87828245   0.57909884   0.02198966
 C   1.60975332   2.68846088   0.08917497
 C   3.21461082  -2.02956731  -0.94058999
 H   1.11263943  -1.95188646  -1.43775328
 C   4.12946463  -0.05669238   0.10219137
 C   2.72351888   1.97714302   0.38965685
 H   1.54989522   3.76649230   0.26073958
 C   4.29837586  -1.35565659  -0.37087220
 H   3.34361195  -3.04076065  -1.33510930
 H   4.97746728   0.49071524   0.52480915
 H   3.58343444   2.47263147   0.85478800
 H   5.27606166  -1.83958677  -0.30769137
 O  -0.33003831   2.71981115  -1.26891086
 O   0.80930091  -1.21924878   2.22179812
 H  -0.18402937   0.15621603  -1.37478255
 H  -0.13235573   1.02187064   1.55558312
 36
 Energy -920.0998720572 Gradient 0.00015935  HoF 20.13 kcal
 C  -3.92918604   1.73442562   0.08816558
 C  -2.58624821   1.64463524   0.46954179
 C  -1.92738412   0.41315454   0.48553012
 C  -2.65463622  -0.75630015   0.14640038
 C  -3.99895037  -0.65066349  -0.24973620
 C  -4.63412781   0.58860446  -0.28680408
 H  -4.42285045   2.70940339   0.07996729
 H  -2.04538280   2.55171121   0.74706664
 C  -0.45816601   0.28645912   0.81262054
 C  -2.03037472  -2.06101223   0.29422273
 H  -4.54857809  -1.56077358  -0.50933452
 H  -5.68045409   0.66045443  -0.59376894
 C  -0.81964231  -2.23237576   0.87759963
 C  -0.07113658  -1.08089340   1.40075813
 H  -2.61736385  -2.93263089  -0.01840744
 H  -0.41136111  -3.22470223   1.08649037
 C   0.41251724   0.55133743  -0.52925784
 C   1.76463265  -0.11866470  -0.51485260
 C   0.50701065   2.08223463  -0.63335928
 C   1.94303215  -1.40872086  -1.01858370
 C   2.87806615   0.56950536   0.02124433
 C   1.62683390   2.68860846   0.10729388
 C   3.19120962  -2.03456201  -0.96126659
 H   1.08923278  -1.93557889  -1.45477460
 C   4.12403374  -0.07719161   0.09474745
 C   2.73522854   1.96585040   0.40008631
 H   1.57605688   3.76565846   0.28765491
 C   4.28138785  -1.37397968  -0.38820519
 H   3.31119626  -3.04380355  -1.36353873
 H   4.97714682   0.45988791   0.52028046
 H   3.59986395   2.45070360   0.86763242
 H   5.25507381  -1.86652651  -0.33011073
 O  -0.31555174   2.74679969  -1.24620117
 O   0.81658624  -1.18881128   2.23173502
 H  -0.18892522   0.18308823  -1.37463583
 H  -0.14601615   1.03929542   1.55500610
 36
 Energy -920.0997334835 Gradient 0.00015882  HoF 20.22 kcal
 C  -3.93977812   1.71631610   0.06313574
 C  -2.59774815   1.63884331   0.45039992
 C  -1.93101427   0.41182790   0.48000509
 C  -2.64926156  -0.76535909   0.14863289
 C  -3.99290207  -0.67214506  -0.25291800
 C  -4.63601704   0.56253838  -0.30359776
 H  -4.43967951   2.68794276   0.04417857
 H  -2.06365228   2.55187036   0.72123069
 C  -0.46190804   0.29821213   0.81333653
 C  -2.01669335  -2.06463183   0.30900062
 H  -4.53562537  -1.58818519  -0.50611834
 H  -5.68171736   0.62468192  -0.61477115
 C  -0.80583611  -2.22310623   0.89561373
 C  -0.06588096  -1.06258641   1.41060048
 H  -2.59734001  -2.94273205   0.00276854
 H  -0.39068587  -3.21073957   1.11293880
 C   0.41127896   0.56646763  -0.52651788
 C   1.75787511  -0.11466651  -0.51922400
 C   0.51762047   2.09748199  -0.61796307
 C   1.92469927  -1.40239292  -1.03282866
 C   2.87764789   0.56014772   0.02035719
 C   1.64372675   2.68866819   0.12546122
 C   3.16774639  -2.03902741  -0.98188116
 H   1.06597096  -1.91875118  -1.47182293
 C   4.11833187  -0.09727483   0.08715021
 C   2.74666981   1.95459386   0.41049876
 H   1.60230599   3.76458745   0.31470824
 C   4.26421429  -1.39172783  -0.40562851
 H   3.27883731  -3.04619139  -1.39188231
 H   4.97644205   0.42953549   0.51548649
 H   3.61595315   2.42860586   0.88055974
 H   5.23389008  -1.89270721  -0.35269448
 O  -0.30084920   2.77374880  -1.22342220
 O   0.82013116  -1.15812724   2.24497190
 H  -0.19316345   0.21002177  -1.37476581
 H  -0.15954459   1.05646809   1.55429156
 36
 Energy -920.0996134365 Gradient 0.00015818  HoF 20.30 kcal
 C  -3.95003231   1.69824687   0.03739414
 C  -2.60909236   1.63308077   0.43069190
 C  -1.93486260   0.41054175   0.47474827
 C  -2.64418171  -0.77430499   0.15165846
 C  -3.98699562  -0.69351508  -0.25541510
 C  -4.63772647   0.53651063  -0.32035560
 H  -4.45590402   2.66651336   0.00685270
 H  -2.08141807   2.55203463   0.69371496
 C  -0.46616897   0.30993153   0.81451470
 C  -2.00313619  -2.06789832   0.32426888
 H  -4.52291182  -1.61537817  -0.50193993
 H  -5.68267601   0.58898778  -0.63582737
 C  -0.79199230  -2.21345310   0.91357194
 C  -0.06072221  -1.04410665   1.42080642
 H  -2.57728301  -2.95235876   0.02406695
 H  -0.37011873  -3.19648526   1.13864521
 C   0.40993628   0.58143602  -0.52325342
 C   1.75094751  -0.11070261  -0.52329705
 C   0.52824113   2.11235067  -0.60205699
 C   1.90613997  -1.39594480  -1.04666181
 C   2.87715012   0.55083864   0.01920740
 C   1.66061536   2.68842993   0.14364479
 C   3.14392034  -2.04330639  -1.00239295
 H   1.04250858  -1.90180644  -1.48815597
 C   4.11247088  -0.11725863   0.07889623
 C   2.75810864   1.94322042   0.42053117
 H   1.62773080   3.76298361   0.34199733
 C   4.24672054  -1.40930982  -0.42346010
 H   3.24591902  -3.04832928  -1.41993459
 H   4.97564192   0.39920723   0.50961152
 H   3.63197278   2.40647854   0.89276794
 H   5.21228740  -1.91869690  -0.37589783
 O  -0.28644637   2.80009615  -1.19978070
 O   0.82566953  -1.12757813   2.25610699
 H  -0.19757606   0.23707211  -1.37424067
 H  -0.17367563   1.07363887   1.55384338
 36
 Energy -920.0994875138 Gradient 0.00015096  HoF 20.37 kcal
 C  -3.95971506   1.68037345   0.01135592
 C  -2.61992313   1.62724934   0.41033410
 C  -1.93863278   0.40917714   0.46915746
 C  -2.63948061  -0.78295535   0.15480387
 C  -3.98138543  -0.71430133  -0.25756340
 C  -4.63929520   0.51099921  -0.33694838
 H  -4.47119127   2.64524707  -0.03075129
 H  -2.09864172   2.55196846   0.66561250
 C  -0.47043394   0.32131810   0.81536511
 C  -1.99077744  -2.07094248   0.34044726
 H  -4.51077688  -1.64180378  -0.49691982
 H  -5.68345379   0.55400877  -0.65645750
 C  -0.77966779  -2.20388682   0.93270622
 C  -0.05591875  -1.02596255   1.43054464
 H  -2.55886515  -2.96155252   0.04697124
 H  -0.35164541  -3.18225734   1.16624070
 C   0.40893179   0.59663051  -0.52000252
 C   1.74418648  -0.10664945  -0.52733128
 C   0.53927383   2.12728490  -0.58586529
 C   1.88754683  -1.38927398  -1.06041658
 C   2.87679325   0.54131949   0.01811702
 C   1.67798821   2.68788335   0.16179437
 C   3.11990808  -2.04742806  -1.02293536
 H   1.01899173  -1.88447518  -1.50427258
 C   4.10653790  -0.13753224   0.07063993
 C   2.76991002   1.93151178   0.43026786
 H   1.65465838   3.76099508   0.36907423
 C   4.22900434  -1.42698839  -0.44133838
 H   3.21275055  -3.05016720  -1.44804748
 H   4.97471023   0.36843947   0.50376832
 H   3.64832873   2.38428383   0.90404593
 H   5.19033474  -1.94479144  -0.39920286
 O  -0.27152361   2.82657233  -1.17545790
 O   0.83155783  -1.09757109   2.26588704
 H  -0.20133758   0.26456278  -1.37386674
 H  -0.18806251   1.09026502   1.55326258
 36
 Energy -920.099367822 Gradient 0.00014735  HoF 20.45 kcal
 C  -3.96885490   1.66239904  -0.01499244
 C  -2.63026988   1.62110534   0.38930750
 C  -1.94230308   0.40752636   0.46318116
 C  -2.63497076  -0.79171152   0.15814785
 C  -3.97596795  -0.73504377  -0.25912934
 C  -4.64069063   0.48551814  -0.35316100
 H  -4.48564171   2.62387354  -0.06895949
 H  -2.11479988   2.55133553   0.63601861
 C  -0.47474079   0.33244992   0.81581725
 C  -1.97894810  -2.07400302   0.35707899
 H  -4.49913323  -1.66800350  -0.49088717
 H  -5.68405724   0.51918868  -0.67637901
 C  -0.76774541  -2.19438849   0.95173861
 C  -0.05116917  -1.00811417   1.43967683
 H  -2.54121153  -2.97063844   0.07078383
 H  -0.33380164  -3.16808773   1.19368878
 C   0.40808987   0.61192516  -0.51682704
 C   1.73741312  -0.10244955  -0.53143620
 C   0.55062486   2.14214709  -0.56953095
 C   1.86898634  -1.38237405  -1.07395770
 C   2.87625158   0.53185452   0.01691389
 C   1.69568350   2.68715252   0.17991039
 C   3.09583238  -2.05117834  -1.04326335
 H   0.99561141  -1.86698799  -1.51998849
 C   4.10039089  -0.15752506   0.06217286
 C   2.78153754   1.91951618   0.44044506
 H   1.68154558   3.75867690   0.39597558
 C   4.21115083  -1.44422695  -0.45935003
 H   3.17946171  -3.05159886  -1.47569736
 H   4.97350160   0.33792686   0.49749958
 H   3.66456480   2.36060876   0.91683546
 H   5.16818586  -1.97035159  -0.42276286
 O  -0.25628855   2.85329816  -1.15033593
 O   0.83719497  -1.06754364   2.27513888
 H  -0.20461399   0.29250140  -1.37372056
 H  -0.20275790   1.10631785   1.55246461
 36
 Energy -920.0992465902 Gradient 0.00014098  HoF 20.53 kcal
 C  -3.97752084   1.64405368  -0.04212245
 C  -2.64025617   1.61458984   0.36746035
 C  -1.94598365   0.40561949   0.45708819
 C  -2.63069137  -0.80055164   0.16201727
 C  -3.97065004  -0.75582657  -0.26020932
 C  -4.64184338   0.45985096  -0.36952130
 H  -4.49929508   2.60203424  -0.10856170
 H  -2.13023627   2.55023559   0.60465532
 C  -0.47915372   0.34334573   0.81623722
 C  -1.96743507  -2.07699295   0.37414588
 H  -4.48768734  -1.69411869  -0.48405277
 H  -5.68429574   0.48421283  -0.69651082
 C  -0.75616847  -2.18481834   0.97101403
 C  -0.04658257  -0.99035236   1.44868619
 H  -2.52391788  -2.97954359   0.09522926
 H  -0.31650100  -3.15378575   1.22141962
 C   0.40737997   0.62736789  -0.51351149
 C   1.73073653  -0.09794356  -0.53549310
 C   0.56187545   2.15695705  -0.55267095
 C   1.85044745  -1.37519908  -1.08699272
 C   2.87579768   0.52279260   0.01529939
 C   1.71308439   2.68628662   0.19839396
 C   3.07168957  -2.05455677  -1.06309280
 H   0.97225313  -1.84936192  -1.53474792
 C   4.09420823  -0.17703044   0.05333652
 C   2.79322284   1.90776786   0.45006324
 H   1.70786074   3.75595053   0.42385331
 C   4.19319042  -1.46098307  -0.47726930
 H   3.14609709  -3.05266898  -1.50249341
 H   4.97217758   0.30799174   0.49063213
 H   3.68071082   2.33774412   0.92831405
 H   5.14586127  -1.99531809  -0.44617554
 O  -0.24111392   2.87966049  -1.12466068
 O   0.84321136  -1.03803103   2.28348519
 H  -0.20761340   0.32078869  -1.37342365
 H  -0.21776307   1.12205940   1.55166020
 36
 Energy -920.099128956 Gradient 0.00013308  HoF 20.60 kcal
 C  -3.98565562   1.62554317  -0.07005070
 C  -2.64983401   1.60775709   0.34477941
 C  -1.94955636   0.40345113   0.45058736
 C  -2.62661535  -0.80944728   0.16600737
 C  -3.96541770  -0.77655313  -0.26115213
 C  -4.64271777   0.43418721  -0.38619100
 H  -4.51214842   2.58000620  -0.14923201
 H  -2.14508533   2.54863317   0.57222305
 C  -0.48365637   0.35398387   0.81638233
 C  -1.95666645  -2.07996662   0.39210823
 H  -4.47655676  -1.72003753  -0.47659547
 H  -5.68417858   0.44932419  -0.71689761
 C  -0.74535838  -2.17525009   0.99092668
 C  -0.04219691  -0.97277128   1.45749970
 H  -2.50765935  -2.98830844   0.12116433
 H  -0.30011834  -3.13934247   1.25011632
 C   0.40691123   0.64292075  -0.51002980
 C   1.72416746  -0.09325532  -0.53926470
 C   0.57334448   2.17165502  -0.53569241
 C   1.83196288  -1.36785158  -1.09929516
 C   2.87542887   0.51397373   0.01355553
 C   1.73079485   2.68547756   0.21623933
 C   3.04745026  -2.05772829  -1.08213224
 H   0.94899336  -1.83162905  -1.54850787
 C   4.08801694  -0.19620419   0.04434531
 C   2.80511042   1.89619162   0.45905433
 H   1.73466627   3.75317295   0.45076487
 C   4.17512701  -1.47743940  -0.49486872
 H   3.11248560  -3.05359343  -1.52808240
 H   4.97084775   0.27845997   0.48319974
 H   3.69696992   2.31507503   0.93898066
 H   5.12331834  -2.01997603  -0.46926050
 O  -0.22612880   2.90565128  -1.09831177
 O   0.84924745  -1.00856802   2.29123129
 H  -0.21002307   0.34932301  -1.37304380
 H  -0.23329277   1.13734563   1.55073058
 36
 Energy -920.0990240872 Gradient 0.00012415  HoF 20.67 kcal
 C  -3.99332619   1.60665075  -0.09846481
 C  -2.65906324   1.60050915   0.32153833
 C  -1.95309842   0.40102520   0.44382749
 C  -2.62259017  -0.81840108   0.16997499
 C  -3.96010764  -0.79723887  -0.26215653
 C  -4.64325517   0.40837779  -0.40313111
 H  -4.52434207   2.55742936  -0.19056503
 H  -2.15935183   2.54642227   0.53886198
 C  -0.48829617   0.36433403   0.81644901
 C  -1.94625616  -2.08287459   0.41045389
 H  -4.46544182  -1.74573487  -0.46911357
 H  -5.68362075   0.41434186  -0.73756049
 C  -0.73497622  -2.16568107   1.01112518
 C  -0.03807364  -0.95536345   1.46620155
 H  -2.49186939  -2.99687661   0.14780590
 H  -0.28434491  -3.12477581   1.27936498
 C   0.40656755   0.65846891  -0.50637116
 C   1.71769797  -0.08839833  -0.54283200
 C   0.58469412   2.18623942  -0.51837598
 C   1.81361920  -1.36028079  -1.11116767
 C   2.87504697   0.50540402   0.01172033
 C   1.74871344   2.68467522   0.23345939
 C   3.02330923  -2.06049810  -1.10082005
 H   0.92593648  -1.81372361  -1.56162657
 C   4.08171821  -0.21500915   0.03534774
 C   2.81706302   1.88484155   0.46749713
 H   1.76162462   3.75041115   0.47642675
 C   4.15702756  -1.49342128  -0.51227857
 H   3.07907440  -3.05400553  -1.55323096
 H   4.96929477   0.24935035   0.47564467
 H   3.71348998   2.29269360   0.94837806
 H   5.10071279  -2.04398333  -0.49214980
 O  -0.21154639   2.93153358  -1.07077302
 O   0.85523972  -0.97935384   2.29848202
 H  -0.21197160   0.37791394  -1.37255148
 H  -0.24905995   1.15225820   1.54967297
 36
 Energy -920.0989214871 Gradient 0.00011500  HoF 20.73 kcal
 C  -4.00053845   1.58743193  -0.12731714
 C  -2.66781351   1.59277003   0.29741368
 C  -1.95651903   0.39816099   0.43662916
 C  -2.61874979  -0.82754332   0.17388388
 C  -3.95502265  -0.81799695  -0.26276126
 C  -4.64374692   0.38242134  -0.41972806
 H  -4.53577265   2.53450756  -0.23259006
 H  -2.17280584   2.54353634   0.50398726
 C  -0.49298683   0.37428820   0.81635222
 C  -1.93618049  -2.08587639   0.42841685
 H  -4.45478301  -1.77134740  -0.46079836
 H  -5.68307213   0.37929904  -0.75743802
 C  -0.72498930  -2.15632218   1.03073866
 C  -0.03422702  -0.93842149   1.47446040
 H  -2.47647961  -3.00535068   0.17399059
 H  -0.26904004  -3.11039831   1.30771269
 C   0.40650183   0.67429908  -0.50244456
 C   1.71138048  -0.08314851  -0.54626375
 C   0.59617679   2.20088327  -0.50030832
 C   1.79546967  -1.35215145  -1.12282928
 C   2.87473527   0.49719537   0.00991342
 C   1.76669738   2.68388609   0.25107914
 C   2.99928102  -2.06256950  -1.11935300
 H   0.90318418  -1.79526933  -1.57445977
 C   4.07545162  -0.23326955   0.02620589
 C   2.82919793   1.87372118   0.47571571
 H   1.78876225   3.74748656   0.50252680
 C   4.13896256  -1.50872927  -0.52974094
 H   3.04573926  -3.05365072  -1.57810492
 H   4.96772498   0.22082202   0.46770642
 H   3.73010641   2.27071371   0.95732067
 H   5.07806121  -2.06725969  -0.51520294
 O  -0.19711537   2.95725383  -1.04197421
 O   0.86068229  -0.95082191   2.30540317
 H  -0.21372104   0.40717331  -1.37164259
 H  -0.26535365   1.16641728   1.54875945
 36
 Energy -920.0988226276 Gradient 0.00010049  HoF 20.79 kcal
 C  -4.00706779   1.56806796  -0.15694751
 C  -2.67592848   1.58470580   0.27222603
 C  -1.95988384   0.39503592   0.42903374
 C  -2.61530804  -0.83666974   0.17833870
 C  -3.95031687  -0.83854350  -0.26252714
 C  -4.64407079   0.35659315  -0.43612163
 H  -4.54609674   2.51135084  -0.27595898
 H  -2.18504935   2.54005000   0.46711741
 C  -0.49777016   0.38388472   0.81576404
 C  -1.92679870  -2.08881008   0.44695462
 H  -4.44487801  -1.79652300  -0.45104414
 H  -5.68232866   0.34456239  -0.77691239
 C  -0.71550745  -2.14702661   1.05030248
 C  -0.03067391  -0.92175270   1.48224856
 H  -2.46206421  -3.01358555   0.20124187
 H  -0.25433777  -3.09599270   1.33603716
 C   0.40659483   0.69018253  -0.49850950
 C   1.70523756  -0.07771385  -0.54962605
 C   0.60773693   2.21540168  -0.48185359
 C   1.77749567  -1.34387132  -1.13403075
 C   2.87449263   0.48927687   0.00786269
 C   1.78459386   2.68288984   0.26902717
 C   2.97540440  -2.06429679  -1.13751377
 H   0.88062691  -1.77684451  -1.58642747
 C   4.06921759  -0.25100594   0.01670782
 C   2.84116368   1.86254503   0.48415971
 H   1.81550354   3.74408614   0.52951191
 C   4.12100627  -1.52344828  -0.54731237
 H   3.01260014  -3.05294481  -1.60231584
 H   4.96609099   0.19290631   0.45923918
 H   3.74646234   2.24847071   0.96653070
 H   5.05552849  -2.08971915  -0.53845525
 O  -0.18253576   2.98286857  -1.01241224
 O   0.86602440  -0.92280795   2.31148348
 H  -0.21439573   0.43681746  -1.37126366
 H  -0.28190999   1.18001219   1.54745114
 36
 Energy -920.0987387139 Gradient 0.00008297  HoF 20.84 kcal
 C  -4.01288298   1.54871192  -0.18748434
 C  -2.68332374   1.57647734   0.24580120
 C  -1.96307211   0.39182360   0.42116492
 C  -2.61220143  -0.84563240   0.18334323
 C  -3.94588707  -0.85878098  -0.26158458
 C  -4.64420647   0.33100324  -0.45241437
 H  -4.55526317   2.48817300  -0.32087685
 H  -2.19605975   2.53619396   0.42794679
 C  -0.50251332   0.39326032   0.81502956
 C  -1.91833702  -2.09147130   0.46693250
 H  -4.43557741  -1.82121534  -0.43990499
 H  -5.68139287   0.31017920  -0.79605655
 C  -0.70699857  -2.13755045   1.07114463
 C  -0.02723208  -0.90513403   1.49010140
 H  -2.44898190  -3.02137140   0.23067860
 H  -0.24108605  -3.08134503   1.36615509
 C   0.40691968   0.70592136  -0.49455775
 C   1.69919989  -0.07227414  -0.55296120
 C   0.61934136   2.22956199  -0.46351056
 C   1.75963486  -1.33563301  -1.14471256
 C   2.87432665   0.48154330   0.00536178
 C   1.80260635   2.68177408   0.28612330
 C   2.95153817  -2.06596008  -1.15504765
 H   0.85824888  -1.75863098  -1.59755642
 C   4.06298928  -0.26843940   0.00687068
 C   2.85317412   1.85145605   0.49173528
 H   1.84244117   3.74050202   0.55523915
 C   4.10301409  -1.53793530  -0.56468166
 H   2.97939649  -3.05226679  -1.62545250
 H   4.96442571   0.16544340   0.45005789
 H   3.76275517   2.22644459   0.97465319
 H   5.03286491  -2.11190729  -0.56141437
 O  -0.16829811   3.00775099  -0.98249478
 O   0.87180609  -0.89478365   2.31687854
 H  -0.21494312   0.46628202  -1.37056447
 H  -0.29865815   1.19332708   1.54589777
 36
 Energy -920.0986701449 Gradient 0.00006866  HoF 20.89 kcal
 C  -4.01773067   1.52926289  -0.21894530
 C  -2.68985569   1.56771641   0.21837675
 C  -1.96616930   0.38800868   0.41287136
 C  -2.60950585  -0.85475705   0.18873587
 C  -3.94181115  -0.87872046  -0.26027626
 C  -4.64396453   0.30570325  -0.46897247
 H  -4.56293843   2.46486579  -0.36716774
 H  -2.20549523   2.53135154   0.38716110
 C  -0.50740094   0.40203989   0.81424716
 C  -1.91096915  -2.09423141   0.48808768
 H  -4.42714920  -1.84526689  -0.42790302
 H  -5.68000036   0.27639004  -0.81545790
 C  -0.69955483  -2.12838298   1.09286757
 C  -0.02409664  -0.88911971   1.49782986
 H  -2.43739426  -3.02902387   0.26193045
 H  -0.22928667  -3.06692810   1.39755099
 C   0.40734010   0.72167730  -0.49019117
 C   1.69335250  -0.06656061  -0.55605886
 C   0.63073563   2.24366756  -0.44480691
 C   1.74191857  -1.32719692  -1.15469369
 C   2.87433911   0.47427569   0.00252902
 C   1.82098290   2.68085624   0.30215674
 C   2.92783702  -2.06717739  -1.17210394
 H   0.83599884  -1.74046575  -1.60749068
 C   4.05696707  -0.28515406  -0.00347872
 C   2.86539684   1.84075958   0.49864862
 H   1.86964148   3.73704444   0.57966140
 C   4.08523331  -1.55168893  -0.58222917
 H   2.94636763  -3.05115567  -1.64781004
 H   4.96294433   0.13890086   0.43996328
 H   3.77924486   2.20496853   0.98175907
 H   5.01043757  -2.13312839  -0.58475923
 O  -0.15477188   3.03240009  -0.95120655
 O   0.87789530  -0.86739399   2.32132734
 H  -0.21510591   0.49565259  -1.36936885
 H  -0.31601170   1.20591112   1.54437166
 36
 Energy -920.0986118354 Gradient 0.00004639  HoF 20.92 kcal
 C  -4.02180962   1.50991603  -0.25114746
 C  -2.69556416   1.55862107   0.18979098
 C  -1.96914161   0.38388643   0.40410619
 C  -2.60744139  -0.86378370   0.19435184
 C  -3.93843103  -0.89813889  -0.25826828
 C  -4.64376943   0.28093897  -0.48523089
 H  -4.56925980   2.44167280  -0.41467790
 H  -2.21337592   2.52572148   0.34450819
 C  -0.51229470   0.41008982   0.81314754
 C  -1.90486995  -2.09695400   0.50965770
 H  -4.41997246  -1.86849111  -0.41452114
 H  -5.67873338   0.24347530  -0.83414533
 C  -0.69322066  -2.11961945   1.11443206
 C  -0.02139419  -0.87397556   1.50503578
 H  -2.42762734  -3.03632027   0.29415186
 H  -0.21902638  -3.05298043   1.42881460
 C   0.40823906   0.73743131  -0.48538588
 C   1.68789740  -0.06065135  -0.55898234
 C   0.64218321   2.25754142  -0.42466028
 C   1.72453062  -1.31868243  -1.16394510
 C   2.87489951   0.46762176  -0.00118330
 C   1.83939708   2.67996959   0.31892293
 C   2.90452502  -2.06791187  -1.18902736
 H   0.81394264  -1.72261492  -1.61583732
 C   4.05156748  -0.30087379  -0.01523532
 C   2.87831557   1.83066396   0.50424310
 H   1.89679528   3.73344254   0.60489134
 C   4.06801118  -1.56451264  -0.60069865
 H   2.91360175  -3.04966444  -1.66958782
 H   4.96220585   0.11371022   0.42759357
 H   3.79677172   2.18432780   0.98641288
 H   4.98861092  -2.15315504  -0.60946712
 O  -0.14216282   3.05647864  -0.91705266
 O   0.88357686  -0.84141379   2.32505360
 H  -0.21438542   0.52561976  -1.36798400
 H  -0.33360080   1.21718620   1.54299363
 36
 Energy -920.0985639691 Gradient 0.00002150  HoF 20.95 kcal
 C  -4.02531815   1.49048683  -0.28325549
 C  -2.70056124   1.54914754   0.16062881
 C  -1.97197199   0.37950267   0.39521491
 C  -2.60572812  -0.87266695   0.20042286
 C  -3.93549802  -0.91712271  -0.25531203
 C  -4.64362734   0.25651149  -0.50052840
 H  -4.57459752   2.41831668  -0.46234271
 H  -2.21987610   2.51939482   0.29994254
 C  -0.51715095   0.41769051   0.81186704
 C  -1.89934731  -2.09952570   0.53110587
 H  -4.41358360  -1.89098972  -0.39986829
 H  -5.67762273   0.21114825  -0.85138565
 C  -0.68738434  -2.11110263   1.13549149
 C  -0.01871381  -0.85948003   1.51164655
 H  -2.41855319  -3.04320265   0.32610072
 H  -0.20935609  -3.03935088   1.45908346
 C   0.40927572   0.75347229  -0.48028691
 C   1.68250869  -0.05432556  -0.56192160
 C   0.65374448   2.27143096  -0.40398918
 C   1.70692209  -1.30975091  -1.17292139
 C   2.87557484   0.46133957  -0.00530294
 C   1.85812523   2.67905052   0.33551147
 C   2.88072487  -2.06843333  -1.20555182
 H   0.79159473  -1.70421643  -1.62362403
 C   4.04606743  -0.31634024  -0.02755231
 C   2.89153860   1.82074906   0.50936704
 H   1.92427526   3.72964977   0.63001004
 C   4.05036854  -1.57718002  -0.61917077
 H   2.88012312  -3.04800737  -1.69062290
 H   4.96142847   0.08870172   0.41437018
 H   3.81463075   2.16386865   0.99029510
 H   4.96619371  -2.17310458  -0.63410109
 O  -0.12937840   3.08059154  -0.88182268
 O   0.88963761  -0.81651258   2.32758166
 H  -0.21339559   0.55623477  -1.36624052
 H  -0.35149975   1.22766614   1.54165962
 36
 Energy -920.0985380576 Gradient 0.00004264  HoF 20.97 kcal
 C  -4.02787040   1.47057755  -0.31675949
 C  -2.70458099   1.53888066   0.12976050
 C  -1.97463695   0.37441849   0.38583106
 C  -2.60462495  -0.88185018   0.20738777
 C  -3.93318741  -0.93609799  -0.25122382
 C  -4.64333755   0.23200275  -0.51577594
 H  -4.57837436   2.39436579  -0.51233709
 H  -2.22456945   2.51176668   0.25263911
 C  -0.52202039   0.42451186   0.81033589
 C  -1.89511878  -2.10229408   0.55449201
 H  -4.40844974  -1.91315928  -0.38302262
 H  -5.67639189   0.17897697  -0.86834648
 C  -0.68264924  -2.10289057   1.15788563
 C  -0.01632915  -0.84558307   1.51815270
 H  -2.41144702  -3.05000219   0.36111701
 H  -0.20117334  -3.02587157   1.49130800
 C   0.41038014   0.76921122  -0.47501720
 C   1.67748237  -0.04778404  -0.56449002
 C   0.66467625   2.28494422  -0.38326759
 C   1.68992508  -1.30101672  -1.18041928
 C   2.87660092   0.45611889  -0.01018274
 C   1.87665730   2.67866533   0.35052664
 C   2.85786743  -2.06838308  -1.22102810
 H   0.76981321  -1.68686597  -1.62890771
 C   4.04120084  -0.33004442  -0.04079933
 C   2.90481484   1.81199786   0.51292255
 H   1.95080852   3.72638758   0.65319433
 C   4.03372086  -1.58825731  -0.63786855
 H   2.84776111  -3.04601948  -1.70990578
 H   4.96126106   0.06620577   0.39934087
 H   3.83255498   2.14517615   0.99187990
 H   4.94503383  -2.19085386  -0.65928797
 O  -0.11802759   3.10386669  -0.84538292
 O   0.89590084  -0.79233075   2.32930890
 H  -0.21187718   0.58627555  -1.36435046
 H  -0.36972172   1.23723002   1.54005501
 36
 Energy -920.0985287827  ZPE 0.274443  G(298.15) 145.04  HoF 20.98 kcal
 C  -4.02940805   1.45128071  -0.35059699
 C  -2.70752222   1.52850378   0.09828740
 C  -1.97707810   0.36923041   0.37610374
 C  -2.60410326  -0.89049791   0.21426823
 C  -3.93146471  -0.95387080  -0.24707914
 C  -4.64289307   0.20878555  -0.53100478
 H  -4.58049113   2.37108401  -0.56273789
 H  -2.22740429   2.50341334   0.20455954
 C  -0.52685266   0.43070834   0.80882295
 C  -1.89216601  -2.10467082   0.57771401
 H  -4.40448441  -1.93367144  -0.36597411
 H  -5.67504336   0.14867115  -0.88510029
 C  -0.67920679  -2.09500723   1.17997494
 C  -0.01452097  -0.83260508   1.52444977
 H  -2.40609834  -3.05598772   0.39599469
 H  -0.19488335  -3.01294445   1.52307495
 C   0.41204174   0.78495971  -0.46879945
 C   1.67294198  -0.04110748  -0.56642985
 C   0.67565573   2.29838325  -0.36102790
 C   1.67328069  -1.29212525  -1.18699090
 C   2.87836024   0.45137938  -0.01560812
 C   1.89594924   2.67858652   0.36503145
 C   2.83529785  -2.06802290  -1.23590478
 H   0.74835785  -1.66975981  -1.63265054
 C   4.03716017  -0.34293119  -0.05515650
 C   2.91895583   1.80381736   0.51526998
 H   1.97864267   3.72338082   0.67546940
 C   4.01760423  -1.59871538  -0.65698898
 H   2.81548708  -3.04382849  -1.72811560
 H   4.96208013   0.04485653   0.38231789
 H   3.85162047   2.12728378   0.99131391
 H   4.92433781  -2.20791349  -0.68524183
 O  -0.10816072   3.12649538  -0.80510981
 O   0.90152824  -0.76965002   2.33075268
 H  -0.20928845   0.61683065  -1.36175202
 H  -0.38823205   1.24565882   1.53886394
 36
 Energy -920.098540717 Gradient 0.00004264  HoF 20.97 kcal
 C  -4.03017794   1.43235514  -0.38466331
 C  -2.70959545   1.51811911   0.06614224
 C  -1.97917505   0.36409744   0.36580631
 C  -2.60373165  -0.89865287   0.22097047
 C  -3.92993064  -0.97074930  -0.24288644
 C  -4.64217481   0.18641223  -0.54613417
 H  -4.58153910   2.34803612  -0.61337254
 H  -2.22875186   2.49452695   0.15560768
 C  -0.53152125   0.43678708   0.80670740
 C  -1.88986814  -2.10649663   0.60110014
 H  -4.40112040  -1.95293650  -0.34867009
 H  -5.67347408   0.11949825  -0.90150720
 C  -0.67652478  -2.08686894   1.20229535
 C  -0.01261888  -0.81981082   1.53000218
 H  -2.40172758  -3.06113607   0.43130806
 H  -0.18969572  -2.99969750   1.55536647
 C   0.41390238   0.80104492  -0.46288604
 C   1.66833912  -0.03419209  -0.56862890
 C   0.68698105   2.31187888  -0.33906539
 C   1.65625258  -1.28327963  -1.19299228
 C   2.87979597   0.44645514  -0.02070769
 C   1.91621273   2.67883136   0.37769841
 C   2.81178733  -2.06843707  -1.24884206
 H   0.72662018  -1.65218093  -1.63621106
 C   4.03208742  -0.35691829  -0.06756240
 C   2.93365644   1.79580506   0.51643272
 H   2.00785398   3.72085515   0.69482877
 C   4.00018449  -1.61050652  -0.67330846
 H   2.78207495  -3.04256868  -1.74385979
 H   4.96168313   0.02204403   0.36773744
 H   3.87137940   2.10966166   0.98893763
 H   4.90188452  -2.22684865  -0.70711708
 O  -0.09831877   3.14890692  -0.76406748
 O   0.90821583  -0.74740453   2.33021220
 H  -0.20649786   0.64783094  -1.35922987
 H  -0.40668738   1.25380576   1.53700431
 36
 Energy -920.0985708676 Gradient 0.00003097  HoF 20.95 kcal
 C  -4.02929120   1.41408646  -0.42082466
 C  -2.71011950   1.50756167   0.03209402
 C  -1.98098797   0.35879685   0.35474857
 C  -2.60421233  -0.90624607   0.22780656
 C  -3.92919457  -0.98628255  -0.23869736
 C  -4.64103684   0.16548461  -0.56238929
 H  -4.57994297   2.32568228  -0.66700194
 H  -2.22751904   2.48474552   0.10421584
 C  -0.53609153   0.44220152   0.80422681
 C  -1.88946474  -2.10783295   0.62536859
 H  -4.39945505  -1.97031069  -0.33064863
 H  -5.67144279   0.09243590  -0.91916014
 C  -0.67570640  -2.07884722   1.22530121
 C  -0.01144349  -0.80775893   1.53550742
 H  -2.40001672  -3.06533785   0.46819515
 H  -0.18714709  -2.98668205   1.58876067
 C   0.41611625   0.81651655  -0.45667163
 C   1.66410295  -0.02773474  -0.57032825
 C   0.69826476   2.32461830  -0.31697785
 C   1.63947941  -1.27513558  -1.19771579
 C   2.88167923   0.44162328  -0.02630006
 C   1.93658571   2.67890673   0.38932745
 C   2.78851418  -2.06930211  -1.26052270
 H   0.70503263  -1.63575955  -1.63767693
 C   4.02751138  -0.37049613  -0.08058719
 C   2.94860567   1.78801995   0.51635833
 H   2.03723412   3.71817430   0.71268416
 C   3.98312697  -1.62219424  -0.68935487
 H   2.74881109  -3.04202150  -1.75761230
 H   4.96186047   0.00000590   0.35180297
 H   3.89145561   2.09271499   0.98462742
 H   4.87977710  -2.24553063  -0.72877102
 O  -0.08890484   3.17003800  -0.72221291
 O   0.91387748  -0.72646901   2.32979932
 H  -0.20286112   0.67816395  -1.35648523
 H  -0.42535352   1.26099185   1.53490883
 36
 Energy -920.0986363917 Gradient 0.00005904  HoF 20.91 kcal
 C  -4.02804200   1.39536508  -0.45764709
 C  -2.71013987   1.49650107  -0.00298200
 C  -1.98266920   0.35334777   0.34318394
 C  -2.60474588  -0.91367543   0.23451599
 C  -3.92851337  -1.00161066  -0.23444061
 C  -4.63972543   0.14445441  -0.57868407
 H  -4.57782824   2.30255702  -0.72147650
 H  -2.22552297   2.47407578   0.05192571
 C  -0.54081467   0.44741976   0.80168083
 C  -1.88923580  -2.10893975   0.64915747
 H  -4.39803749  -1.98720480  -0.31234981
 H  -5.66928303   0.06530052  -0.93661683
 C  -0.67481405  -2.07095145   1.24717360
 C  -0.01092940  -0.79593942   1.54098184
 H  -2.39863054  -3.06902967   0.50445076
 H  -0.18442388  -2.97376218   1.62055624
 C   0.41846077   0.83175387  -0.44983627
 C   1.66006579  -0.02121336  -0.57154389
 C   0.70957315   2.33682298  -0.29410456
 C   1.62310427  -1.26676405  -1.20205111
 C   2.88370203   0.43720326  -0.03188703
 C   1.95639733   2.67862040   0.40226274
 C   2.76584874  -2.06935855  -1.27263359
 H   0.68387618  -1.61938444  -1.63838234
 C   4.02329803  -0.38310077  -0.09445615
 C   2.96324495   1.78031954   0.51695697
 H   2.06559774   3.71487996   0.73243672
 C   3.96669949  -1.63264296  -0.70652437
 H   2.71631866  -3.04048486  -1.77194657
 H   4.96239398  -0.02081561   0.33459665
 H   3.91099273   2.07588063   0.98116926
 H   4.85852969  -2.26242802  -0.75225229
 O  -0.07921365   3.19025500  -0.67964747
 O   0.91781328  -0.70589253   2.33048033
 H  -0.19862799   0.70845330  -1.35320373
 H  -0.44455814   1.26779287   1.53276491
 36
 Energy -920.0987239157 Gradient 0.00008878  HoF 20.85 kcal
 C  -4.02647396   1.37542620  -0.49423070
 C  -2.70982969   1.48430256  -0.03797851
 C  -1.98412297   0.34711617   0.33119575
 C  -2.60499065  -0.92162968   0.24078634
 C  -3.92753500  -1.01754151  -0.23045060
 C  -4.63810752   0.12256330  -0.59493189
 H  -4.57550901   2.27789010  -0.77537311
 H  -2.22321681   2.46198578   0.00051357
 C  -0.54560328   0.45225522   0.79881931
 C  -1.88859469  -2.11006352   0.67300385
 H  -4.39636802  -2.00447330  -0.29431067
 H  -5.66684165   0.03732365  -0.95386679
 C  -0.67415826  -2.06267273   1.27033524
 C  -0.01042478  -0.78390841   1.54677238
 H  -2.39650637  -3.07273662   0.54072400
 H  -0.18213988  -2.96011814   1.65442140
 C   0.42077272   0.84670664  -0.44302238
 C   1.65617949  -0.01450519  -0.57261235
 C   0.71983511   2.34879795  -0.27146200
 C   1.60728942  -1.25851581  -1.20539197
 C   2.88571693   0.43371181  -0.03793626
 C   1.97612662   2.67947762   0.41186136
 C   2.74392631  -2.06913306  -1.28324286
 H   0.66349028  -1.60374618  -1.63780602
 C   4.01921803  -0.39443682  -0.10802131
 C   2.97784915   1.77416660   0.51499993
 H   2.09387493   3.71306145   0.74737207
 C   3.95075789  -1.64219552  -0.72240087
 H   2.68487200  -3.03892215  -1.78410950
 H   4.96288578  -0.03969240   0.31729416
 H   3.93071714   2.06160106   0.97383628
 H   4.83781428  -2.27824025  -0.77394040
 O  -0.07226811   3.20912969  -0.63522655
 O   0.92223365  -0.68461075   2.33067987
 H  -0.19436167   0.73803331  -1.34967508
 H  -0.46429369   1.27439487   1.52984607
 36
 Energy -920.0988292559 Gradient 0.00012080  HoF 20.79 kcal
 C  -4.02327697   1.35646014  -0.53101347
 C  -2.70807387   1.47207074  -0.07257761
 C  -1.98520027   0.34070273   0.31963235
 C  -2.60579122  -0.92903449   0.24716905
 C  -3.92684671  -1.03197719  -0.22713635
 C  -4.63566703   0.10239727  -0.61211179
 H  -4.57077193   2.25435383  -0.82933703
 H  -2.21883187   2.44927246  -0.04948109
 C  -0.55015032   0.45608250   0.79649014
 C  -1.88988811  -2.11085656   0.69769225
 H  -4.39570084  -2.01969778  -0.27728698
 H  -5.66339138   0.01182228  -0.97263749
 C  -0.67550395  -2.05494155   1.29437613
 C  -0.01005548  -0.77334967   1.55250577
 H  -2.39715520  -3.07553716   0.57812044
 H  -0.18283937  -2.94734770   1.68924868
 C   0.42306834   0.86119740  -0.43529011
 C   1.65245378  -0.00778383  -0.57332042
 C   0.72941056   2.36023649  -0.24798409
 C   1.59131978  -1.25085885  -1.20693855
 C   2.88828076   0.43125478  -0.04572105
 C   1.99588893   2.68092983   0.41990780
 C   2.72187194  -2.06922073  -1.29236499
 H   0.64260995  -1.58942267  -1.63395008
 C   4.01572831  -0.40448927  -0.12360568
 C   2.99315844   1.76941437   0.51009841
 H   2.12217459   3.71199090   0.76003903
 C   3.93507461  -1.65113656  -0.73861825
 H   2.65302858  -3.03817345  -1.79360961
 H   4.96424537  -0.05661743   0.29655311
 H   3.95163088   2.04939642   0.96176035
 H   4.81741056  -2.29320913  -0.79611449
 O  -0.06707973   3.22669774  -0.58777459
 O   0.92767268  -0.66608508   2.32940662
 H  -0.18985105   0.76704967  -1.34518748
 H  -0.48357031   1.27955409   1.52763934
 36
 Energy -920.0989644765 Gradient 0.00014962  HoF 20.70 kcal
 C  -4.01886174   1.33807365  -0.56831515
 C  -2.70519247   1.45971405  -0.10729740
 C  -1.98603376   0.33420249   0.30824137
 C  -2.60747047  -0.93573810   0.25425381
 C  -3.92692417  -1.04503719  -0.22344447
 C  -4.63290854   0.08357894  -0.62968896
 H  -4.56405507   2.23135702  -0.88427259
 H  -2.21286090   2.43599316  -0.09885354
 C  -0.55454879   0.45909243   0.79439668
 C  -1.89331641  -2.11098497   0.72403708
 H  -4.39656100  -2.03299897  -0.25955612
 H  -5.65950215  -0.01176237  -0.99223478
 C  -0.67889036  -2.04737970   1.32001416
 C  -0.00982672  -0.76400319   1.55799399
 H  -2.40094394  -3.07706770   0.61800795
 H  -0.18652746  -2.93483264   1.72631411
 C   0.42543590   0.87520934  -0.42676680
 C   1.64888730  -0.00117293  -0.57347242
 C   0.73881498   2.37100372  -0.22391598
 C   1.57543028  -1.24347944  -1.20735350
 C   2.89111166   0.42926753  -0.05403187
 C   2.01547712   2.68246338   0.42725260
 C   2.70001989  -2.06914924  -1.30097179
 H   0.62165108  -1.57588505  -1.62793693
 C   4.01269912  -0.41355467  -0.14051826
 C   3.00857645   1.76523709   0.50410610
 H   2.15022754   3.71106812   0.77150916
 C   3.91981739  -1.65922466  -0.75564957
 H   2.62130763  -3.03745451  -1.80200488
 H   4.96623323  -0.07205503   0.27346510
 H   3.97275111   2.03855015   0.94769145
 H   4.79754434  -2.30696757  -0.81965634
 O  -0.06189661   3.24286739  -0.54040742
 O   0.93435635  -0.64945254   2.32614856
 H  -0.18506411   0.79560433  -1.33979696
 H  -0.50274716   1.28340724   1.52598953
 36
 Energy -920.0991064323 Gradient 0.00017764  HoF 20.61 kcal
 C  -4.01359857   1.31987122  -0.60550608
 C  -2.70147364   1.44714941  -0.14194571
 C  -1.98649267   0.32764421   0.29661671
 C  -2.60920424  -0.94205529   0.26123066
 C  -3.92707675  -1.05733727  -0.21981384
 C  -4.62971377   0.06543249  -0.64736586
 H  -4.55621572   2.20847821  -0.93865922
 H  -2.20598169   2.42225025  -0.14700953
 C  -0.55880013   0.46184929   0.79214870
 C  -1.89719498  -2.11060690   0.75038129
 H  -4.39795246  -2.04513945  -0.24178216
 H  -5.65519348  -0.03436422  -1.01185081
 C  -0.68275600  -2.03971147   1.34539622
 C  -0.01018260  -0.75478633   1.56368750
 H  -2.40554753  -3.07773007   0.65802874
 H  -0.19094937  -2.92211322   1.76323630
 C   0.42800843   0.88858968  -0.41819013
 C   1.64561970   0.00521444  -0.57362279
 C   0.74789952   2.38109704  -0.20017816
 C   1.56001335  -1.23652594  -1.20715806
 C   2.89416588   0.42767052  -0.06304952
 C   2.03474552   2.68410902   0.43361295
 C   2.67878429  -2.06905740  -1.30913877
 H   0.60118626  -1.56320943  -1.62080914
 C   4.01004964  -0.42185982  -0.15817750
 C   3.02396859   1.76167163   0.49671617
 H   2.17762748   3.71024166   0.78199272
 C   3.90512966  -1.66671937  -0.77287872
 H   2.59039614  -3.03680931  -1.80963622
 H   4.96856039  -0.08631011   0.24913268
 H   3.99374252   2.02860719   0.93189289
 H   4.77840202  -2.31977415  -0.84352441
 O  -0.05808280   3.25748405  -0.49081190
 O   0.93992608  -0.63339454   2.32356839
 H  -0.17990794   0.82327365  -1.33421616
 H  -0.52173957   1.28708568   1.52372944
 36
 Energy -920.0992691463 Gradient 0.00019841  HoF 20.51 kcal
 C  -4.00774362   1.30140092  -0.64259589
 C  -2.69739669   1.43422453  -0.17578906
 C  -1.98672563   0.32089491   0.28511595
 C  -2.61062549  -0.94828785   0.26733749
 C  -3.92675047  -1.06940783  -0.21737090
 C  -4.62584003   0.04733519  -0.66583717
 H  -4.54772045   2.18511665  -0.99268500
 H  -2.19911062   2.40820362  -0.19248859
 C  -0.56313702   0.46449442   0.79035787
 C  -1.90077534  -2.10996473   0.77545246
 H  -4.39888939  -2.05679615  -0.22589627
 H  -5.65004512  -0.05684191  -1.03271295
 C  -0.68662668  -2.03184126   1.37027248
 C  -0.01082102  -0.74572923   1.56975340
 H  -2.40956812  -3.07798252   0.69590814
 H  -0.19543460  -2.90921277   1.79933313
 C   0.43042828   0.90167301  -0.40883959
 C   1.64225739   0.01157383  -0.57334018
 C   0.75651025   2.39060858  -0.17511275
 C   1.54455238  -1.22966096  -1.20620198
 C   2.89721803   0.42662661  -0.07266858
 C   2.05357533   2.68581853   0.43986960
 C   2.65760187  -2.06870617  -1.31695569
 H   0.58062194  -1.55105335  -1.61212827
 C   4.00751018  -0.42924181  -0.17695875
 C   3.03920276   1.75866306   0.48845803
 H   2.20456837   3.70948571   0.79200296
 C   3.89058643  -1.67343367  -0.79069715
 H   2.55950828  -3.03606345  -1.81639355
 H   4.97107613  -0.09923811   0.22288787
 H   4.01480045   2.01979271   0.91406712
 H   4.75945060  -2.33155832  -0.86825556
 O  -0.05468526   3.27074245  -0.44006874
 O   0.94464347  -0.61759912   2.32194115
 H  -0.17476759   0.85097111  -1.32774312
 H  -0.54099430   1.29052402   1.52185980
 36
 Energy -920.0994425667 Gradient 0.00021442  HoF 20.40 kcal
 C  -4.00122941   1.28300256  -0.67904684
 C  -2.69301136   1.42123878  -0.20809206
 C  -1.98668608   0.31409457   0.27402723
 C  -2.61175976  -0.95438977   0.27269228
 C  -3.92572946  -1.08126232  -0.21668084
 C  -4.62100737   0.02941431  -0.68561748
 H  -4.53857367   2.16189678  -1.04499585
 H  -2.19255123   2.39430391  -0.23413233
 C  -0.56742381   0.46685579   0.78907776
 C  -1.90484514  -2.10892173   0.80065874
 H  -4.39912799  -2.06810150  -0.21262986
 H  -5.64363373  -0.07903224  -1.05563392
 C  -0.69165733  -2.02360751   1.39652199
 C  -0.01178881  -0.73683248   1.57649010
 H  -2.41433332  -3.07755151   0.73410389
 H  -0.20188366  -2.89575388   1.83771617
 C   0.43278320   0.91427591  -0.39867193
 C   1.63880400   0.01773905  -0.57238424
 C   0.76489998   2.39962103  -0.15024971
 C   1.52896130  -1.22306851  -1.20411551
 C   2.90025323   0.42595543  -0.08271342
 C   2.07232750   2.68797784   0.44450616
 C   2.63637230  -2.06818919  -1.32432939
 H   0.55982047  -1.53943953  -1.60161126
 C   4.00503795  -0.43590886  -0.19667689
 C   3.05442855   1.75641294   0.47862915
 H   2.23146782   3.70938974   0.79964342
 C   3.87610207  -1.67950695  -0.80905611
 H   2.52861918  -3.03513978  -1.82257324
 H   4.97376196  -0.11105260   0.19488924
 H   4.03588949   2.01219925   0.89388312
 H   4.74069502  -2.34232262  -0.89407156
 O  -0.05186767   3.28254002  -0.38871623
 O   0.94940785  -0.60248319   2.32030923
 H  -0.16956808   0.87784557  -1.32029616
 H  -0.56014796   1.29364225   1.52020632
 36
 Energy -920.0996092241 Gradient 0.00022967  HoF 20.30 kcal
 C  -3.99279841   1.26592280  -0.71568019
 C  -2.68637316   1.40874564  -0.24073599
 C  -1.98660004   0.30729989   0.26326913
 C  -2.61359853  -0.95977276   0.27816531
 C  -3.92508729  -1.09153797  -0.21668678
 C  -4.61523816   0.01348464  -0.70604964
 H  -4.52674627   2.14000738  -1.09783603
 H  -2.18296615   2.38036349  -0.27562268
 C  -0.57183652   0.46859275   0.78840903
 C  -1.91038739  -2.10716385   0.82613279
 H  -4.40057280  -2.07723926  -0.20069423
 H  -5.63618619  -0.09837330  -1.07971380
 C  -0.69818822  -2.01543502   1.42318764
 C  -0.01342520  -0.72880274   1.58358127
 H  -2.42103944  -3.07597597   0.77199240
 H  -0.21035761  -2.88257672   1.87629845
 C   0.43501653   0.92603079  -0.38785706
 C   1.63539099   0.02347016  -0.57094340
 C   0.77298217   2.40766130  -0.12477762
 C   1.51341766  -1.21716952  -1.20089846
 C   2.90338860   0.42553285  -0.09346841
 C   2.09056821   2.68986090   0.44881454
 C   2.61531272  -2.06796612  -1.33091038
 H   0.53903510  -1.52905755  -1.58907358
 C   4.00280658  -0.44189885  -0.21754948
 C   3.06955612   1.75457853   0.46741761
 H   2.25770212   3.70911397   0.80642340
 C   3.86188237  -1.68517443  -0.82778108
 H   2.49790997  -3.03477489  -1.82722863
 H   4.97676147  -0.12167785   0.16474910
 H   4.05704785   2.00578565   0.87102418
 H   4.72225480  -2.35242555  -0.92051434
 O  -0.04890249   3.29289127  -0.33701054
 O   0.95380275  -0.58895047   2.31864658
 H  -0.16435348   0.90358511  -1.31207938
 H  -0.57910588   1.29610880   1.51898987
 36
 Energy -920.0998205395 Gradient 0.00023630  HoF 20.17 kcal
 C  -3.98474800   1.24842129  -0.75252544
 C  -2.68154334   1.39619646  -0.27108757
 C  -1.98590562   0.30139782   0.25303992
 C  -2.61496822  -0.96429694   0.28301188
 C  -3.92381863  -1.10138107  -0.21766935
 C  -4.60915493  -0.00288387  -0.72796544
 H  -4.51523226   2.11765128  -1.15023966
 H  -2.17678399   2.36726137  -0.31257852
 C  -0.57587934   0.47093469   0.78819146
 C  -1.91597953  -2.10463162   0.85067700
 H  -4.40095779  -2.08602538  -0.18991497
 H  -5.62796971  -0.11883915  -1.10614691
 C  -0.70479477  -2.00674533   1.44879833
 C  -0.01549559  -0.72045970   1.59112057
 H  -2.42800560  -3.07334567   0.80875627
 H  -0.21913704  -2.86884566   1.91373401
 C   0.43748225   0.93733355  -0.37645681
 C   1.63204127   0.02872755  -0.56903730
 C   0.78122180   2.41511479  -0.09929306
 C   1.49799304  -1.21200028  -1.19641988
 C   2.90662316   0.42522164  -0.10480233
 C   2.10888735   2.69177972   0.45211499
 C   2.59448741  -2.06803918  -1.33670869
 H   0.51835623  -1.52010195  -1.57434114
 C   4.00082144  -0.44736642  -0.23944436
 C   3.08480354   1.75308682   0.45489104
 H   2.28400426   3.70894265   0.81191163
 C   3.84799305  -1.69051242  -0.84690963
 H   2.46746062  -3.03486102  -1.83064612
 H   4.98003124  -0.13128083   0.13275624
 H   4.07833346   2.00000279   0.84617115
 H   4.70429454  -2.36181203  -0.94779295
 O  -0.04598571   3.30186945  -0.28407476
 O   0.95726147  -0.57589506   2.31800355
 H  -0.15879552   0.92907663  -1.30310639
 H  -0.59735286   1.29922968   1.51780508
 36
 Energy -920.1000095683 Gradient 0.00024206  HoF 20.05 kcal
 C  -3.97731462   1.23020336  -0.78740048
 C  -2.67736365   1.38383494  -0.29904819
 C  -1.98552193   0.29549222   0.24324331
 C  -2.61537717  -0.96922203   0.28636107
 C  -3.92100793  -1.11245832  -0.22113774
 C  -4.60222105  -0.02066218  -0.75086007
 H  -4.50521517   2.09436367  -1.19937303
 H  -2.17256904   2.35500902  -0.34497158
 C  -0.58023441   0.47354129   0.78825392
 C  -1.92052417  -2.10181541   0.87404663
 H  -4.39887370  -2.09641745  -0.18331698
 H  -5.61846899  -0.14129085  -1.13447117
 C  -0.71174953  -1.99714731   1.47601395
 C  -0.01770501  -0.71154007   1.59921890
 H  -2.43336642  -3.07051428   0.84335201
 H  -0.22863174  -2.85384859   1.95347631
 C   0.43979872   0.94840429  -0.36469444
 C   1.62859338   0.03394304  -0.56675014
 C   0.78925486   2.42219384  -0.07357955
 C   1.48245408  -1.20708669  -1.19096044
 C   2.90977551   0.42544300  -0.11683018
 C   2.12696432   2.69415906   0.45404453
 C   2.57353771  -2.06814280  -1.34179298
 H   0.49744466  -1.51144831  -1.55782983
 C   3.99873111  -0.45211679  -0.26231248
 C   3.09983071   1.75234305   0.44092326
 H   2.31006706   3.70938707   0.81529102
 C   3.83399100  -1.69536094  -0.86629316
 H   2.43688365  -3.03518574  -1.83269671
 H   4.98324796  -0.13984118   0.09894633
 H   4.09940136   1.99550394   0.81896390
 H   4.68619998  -2.37054620  -0.97549816
 O  -0.04328867   3.30955671  -0.23078046
 O   0.96051651  -0.56195326   2.31780495
 H  -0.15317610   0.95421848  -1.29371931
 H  -0.61588105   1.30268621   1.51662604
 36
 Energy -920.1002122036 Gradient 0.00024588  HoF 19.92 kcal
 C  -3.96860140   1.21247241  -0.82173998
 C  -2.67194948   1.37138044  -0.32657834
 C  -1.98470847   0.28918624   0.23355948
 C  -2.61560685  -0.97431959   0.28917513
 C  -3.91768942  -1.12327358  -0.22591417
 C  -4.59422772  -0.03779030  -0.77429417
 H  -4.49373350   2.07185697  -1.24701800
 H  -2.16709078   2.34258495  -0.37599315
 C  -0.58469538   0.47585814   0.78883329
 C  -1.92555643  -2.09877719   0.89772303
 H  -4.39665881  -2.10629659  -0.17889956
 H  -5.60784540  -0.16262913  -1.16344305
 C  -0.71962441  -1.98703640   1.50419347
 C  -0.02043887  -0.70250626   1.60814887
 H  -2.43928442  -3.06730238   0.87825610
 H  -0.23941269  -2.83788535   1.99486456
 C   0.44190357   0.95887416  -0.35234681
 C   1.62490203   0.03888572  -0.56411319
 C   0.79696807   2.42861761  -0.04797348
 C   1.46677031  -1.20263975  -1.18452424
 C   2.91262192   0.42605875  -0.12957529
 C   2.14422715   2.69647004   0.45590972
 C   2.55257467  -2.06824915  -1.34628606
 H   0.47642425  -1.50383233  -1.53959130
 C   3.99649156  -0.45599665  -0.28630935
 C   3.11422627   1.75198454   0.42616252
 H   2.33510957   3.70979437   0.81852723
 C   3.81997395  -1.69955805  -0.88613856
 H   2.40644686  -3.03567190  -1.83371682
 H   4.98625674  -0.14702138   0.06327870
 H   4.11977631   1.99174727   0.79030302
 H   4.66822606  -2.37827137  -1.00398857
 O  -0.04031384   3.31613631  -0.17813801
 O   0.96365144  -0.54836570   2.31778726
 H  -0.14788134   0.97869526  -1.28348156
 H  -0.63461603   1.30634445   1.51506784
 36
 Energy -920.1004093698 Gradient 0.00024715  HoF 19.80 kcal
 C  -3.95967920   1.19448585  -0.85626786
 C  -2.66687223   1.35911403  -0.35308391
 C  -1.98391220   0.28342554   0.22449157
 C  -2.61576947  -0.97883679   0.29197448
 C  -3.91401503  -1.13386427  -0.23109138
 C  -4.58572581  -0.05523260  -0.79854041
 H  -4.48182909   2.04878072  -1.29526373
 H  -2.16245488   2.33061946  -0.40554681
 C  -0.58919774   0.47859178   0.78993227
 C  -1.93064398  -2.09510111   0.92074635
 H  -4.39390040  -2.11596943  -0.17511715
 H  -5.59631482  -0.18471465  -1.19401887
 C  -0.72745371  -1.97653013   1.53150180
 C  -0.02359126  -0.69330406   1.61746972
 H  -2.44532216  -3.06328561   0.91206325
 H  -0.25028855  -2.82174868   2.03480625
 C   0.44388575   0.96894205  -0.33951235
 C   1.62109370   0.04345443  -0.56089366
 C   0.80491381   2.43440980  -0.02208111
 C   1.45106278  -1.19872371  -1.17698735
 C   2.91530975   0.42667723  -0.14261075
 C   2.16134378   2.69846216   0.45740655
 C   2.53163361  -2.06852568  -1.35031716
 H   0.45539941  -1.49715180  -1.51930712
 C   3.99412997  -0.45954025  -0.31127132
 C   3.12848863   1.75172644   0.41061693
 H   2.35992803   3.70995967   0.82095200
 C   3.80597544  -1.70344243  -0.90664653
 H   2.37602347  -3.03643057  -1.83382398
 H   4.98913521  -0.15350586   0.02583139
 H   4.13994257   1.98845237   0.76013316
 H   4.65030303  -2.38538101  -1.03367495
 O  -0.03606938   3.32211702  -0.12605196
 O   0.96563360  -0.53490002   2.31907002
 H  -0.14229427   1.00270784  -1.27273201
 H  -0.65303153   1.31039945   1.51389572
 36
 Energy -920.1006054598 Gradient 0.00024355  HoF 19.67 kcal
 C  -3.95050529   1.17698669  -0.88949583
 C  -2.66158924   1.34728707  -0.37843753
 C  -1.98293509   0.27784682   0.21553816
 C  -2.61558101  -0.98324986   0.29386746
 C  -3.90982127  -1.14430511  -0.23736066
 C  -4.57672780  -0.07229368  -0.82276538
 H  -4.46986378   2.02639869  -1.34107373
 H  -2.15823685   2.31938174  -0.43293002
 C  -0.59369050   0.48133209   0.79106933
 C  -1.93545234  -2.09118329   0.94245481
 H  -4.39052060  -2.12552394  -0.17337103
 H  -5.58421750  -0.20628153  -1.22456129
 C  -0.73559045  -1.96564251   1.55841023
 C  -0.02722393  -0.68380112   1.62712780
 H  -2.45084905  -3.05902229   0.94374431
 H  -0.26173230  -2.80505265   2.07437440
 C   0.44606029   0.97846834  -0.32652371
 C   1.61736903   0.04763315  -0.55744055
 C   0.81295670   2.43975384   0.00337881
 C   1.43559657  -1.19537851  -1.16860860
 C   2.91794076   0.42742046  -0.15614455
 C   2.17836198   2.70081661   0.45725073
 C   2.51093742  -2.06909953  -1.35359544
 H   0.43476100  -1.49133512  -1.49781949
 C   3.99171255  -0.46272401  -0.33676917
 C   3.14253284   1.75193073   0.39361261
 H   2.38460577   3.71062506   0.82128771
 C   3.79207461  -1.70716995  -0.92707369
 H   2.34601963  -3.03759519  -1.83283129
 H   4.99184814  -0.15928666  -0.01272816
 H   4.15971207   1.98586360   0.72809936
 H   4.63253996  -2.39208429  -1.06338548
 O  -0.03246162   3.32625557  -0.07225278
 O   0.96662312  -0.52123320   2.32128239
 H  -0.13639226   1.02604369  -1.26179234
 H  -0.67115713   1.31472602   1.51215012
 36
 Energy -920.1008005385 Gradient 0.00024905  HoF 19.55 kcal
 C  -3.94160831   1.15983705  -0.92146585
 C  -2.65670007   1.33575004  -0.40244798
 C  -1.98179002   0.27254979   0.20674994
 C  -2.61506967  -0.98743914   0.29497342
 C  -3.90525872  -1.15451609  -0.24431834
 C  -4.56765719  -0.08914947  -0.84670257
 H  -4.45832561   2.00446145  -1.38490620
 H  -2.15487468   2.30871397  -0.45831412
 C  -0.59813601   0.48430980   0.79220938
 C  -1.94008811  -2.08709477   0.96269738
 H  -4.38661059  -2.13489138  -0.17288305
 H  -5.57199546  -0.22776570  -1.25478886
 C  -0.74384594  -1.95454942   1.58435726
 C  -0.03125252  -0.67429473   1.63684720
 H  -2.45606975  -3.05456399   0.97318039
 H  -0.27337180  -2.78826453   2.11258882
 C   0.44836640   0.98751084  -0.31341475
 C   1.61385893   0.05151994  -0.55376473
 C   0.82085524   2.44447998   0.02917229
 C   1.42059718  -1.19266358  -1.15918336
 C   2.92063298   0.42855843  -0.17049241
 C   2.19520727   2.70364463   0.45480304
 C   2.49079587  -2.07004509  -1.35573891
 H   0.41471403  -1.48670048  -1.47446598
 C   3.98939585  -0.46537504  -0.36286129
 C   3.15642268   1.75296729   0.37443950
 H   2.40905917   3.71201966   0.81838842
 C   3.77852366  -1.71072244  -0.94709554
 H   2.31674178  -3.03943217  -1.82989880
 H   4.99452329  -0.16406789  -0.05254842
 H   4.17924107   1.98487852   0.69281021
 H   4.61511607  -2.39849928  -1.09248639
 O  -0.02912173   3.32885488  -0.01633254
 O   0.96674332  -0.50790002   2.32418610
 H  -0.12990861   1.04892043  -1.25070370
 H  -0.68881511   1.31958992   1.50988984
 36
 Energy -920.1009927058 Gradient 0.00025345  HoF 19.43 kcal
 C  -3.93260373   1.14292414  -0.95237693
 C  -2.65190674   1.32464121  -0.42511707
 C  -1.98073092   0.26735804   0.19829189
 C  -2.61434992  -0.99169896   0.29533648
 C  -3.90022595  -1.16490974  -0.25233537
 C  -4.55810881  -0.10600422  -0.87086561
 H  -4.44686658   1.98289679  -1.42683955
 H  -2.15205633   2.29865220  -0.48170680
 C  -0.60284045   0.48731182   0.79370807
 C  -1.94459611  -2.08294670   0.98183893
 H  -4.38199588  -2.14457676  -0.17436864
 H  -5.55909659  -0.24922050  -1.28550323
 C  -0.75235428  -1.94334900   1.60967487
 C  -0.03588566  -0.66465281   1.64688958
 H  -2.46104017  -3.05004272   1.00085931
 H  -0.28542817  -2.77119093   2.15012750
 C   0.45052987   0.99618241  -0.29980272
 C   1.61025767   0.05514953  -0.54955479
 C   0.82891487   2.44870721   0.05509941
 C   1.40562514  -1.19054194  -1.14828523
 C   2.92317155   0.42991436  -0.18555165
 C   2.21182785   2.70651430   0.45167372
 C   2.47068519  -2.07129194  -1.35666075
 H   0.39480645  -1.48311040  -1.44886712
 C   3.98698928  -0.46739826  -0.38992024
 C   3.17021690   1.75459214   0.35346286
 H   2.43318445   3.71369252   0.81414850
 C   3.76495415  -1.71399184  -0.96712818
 H   2.28757428  -3.04179395  -1.82511099
 H   4.99701942  -0.16767853  -0.09433063
 H   4.19868775   1.98494997   0.65427314
 H   4.59770204  -2.40439171  -1.12187297
 O  -0.02441376   3.33098189   0.03944546
 O   0.96585817  -0.49466248   2.32792581
 H  -0.12350279   1.07127530  -1.23912150
 H  -0.70642448   1.32455911   1.50766400
 36
 Energy -920.1012075404 Gradient 0.00025046  HoF 19.30 kcal
 C  -3.92367418   1.12614162  -0.98250766
 C  -2.64731536   1.31365766  -0.44693806
 C  -1.97949720   0.26238461   0.18995494
 C  -2.61328548  -0.99583828   0.29503303
 C  -3.89471393  -1.17527957  -0.26107470
 C  -4.54833737  -0.12286460  -0.89500124
 H  -4.43552090   1.96149606  -1.46760990
 H  -2.14990675   2.28891401  -0.50416497
 C  -0.60748451   0.49053253   0.79527170
 C  -1.94881434  -2.07868189   0.99975977
 H  -4.37668832  -2.15435309  -0.17709366
 H  -5.54586699  -0.27084090  -1.31625382
 C  -0.76084607  -1.93188882   1.63418440
 C  -0.04086706  -0.65479231   1.65708808
 H  -2.46563295  -3.04540656   1.02684543
 H  -0.29750371  -2.75392783   2.18652574
 C   0.45280546   1.00452458  -0.28605805
 C   1.60669766   0.05854332  -0.54511960
 C   0.83712765   2.45250187   0.08106110
 C   1.39096863  -1.18895173  -1.13636579
 C   2.92548161   0.43156871  -0.20108740
 C   2.22807914   2.70963981   0.44736151
 C   2.45092755  -2.07283647  -1.35657270
 H   0.37541353  -1.48036442  -1.42172847
 C   3.98435468  -0.46895808  -0.41748301
 C   3.18346235   1.75662778   0.33152263
 H   2.45682296   3.71567762   0.80837443
 C   3.75148059  -1.71702776  -0.98694858
 H   2.25895711  -3.04468921  -1.81861071
 H   4.99910476  -0.17047597  -0.13717755
 H   4.21729192   1.98579070   0.61441452
 H   4.58039934  -2.40987035  -1.15103428
 O  -0.01932712   3.33186318   0.09589015
 O   0.96405602  -0.48125537   2.33260468
 H  -0.11659167   1.09369308  -1.22731238
 H  -0.72388293   1.33005778   1.50492558
 36
 Energy -920.1014136019 Gradient 0.00025591  HoF 19.17 kcal
 C  -3.91489480   1.10934672  -1.01194116
 C  -2.64277533   1.30271122  -0.46858880
 C  -1.97819010   0.25743503   0.18143973
 C  -2.61208474  -0.99998597   0.29432931
 C  -3.88909507  -1.18570573  -0.26988531
 C  -4.53861503  -0.13977063  -0.91858912
 H  -4.42450433   1.94014320  -1.50709160
 H  -2.14797997   2.27924249  -0.52673948
 C  -0.61226013   0.49385789   0.79662358
 C  -1.95284867  -2.07434848   1.01670003
 H  -4.37117402  -2.16420972  -0.18014400
 H  -5.53277311  -0.29248244  -1.34603850
 C  -0.76942825  -1.92022059   1.65789848
 C  -0.04621221  -0.64466235   1.66721976
 H  -2.46975269  -3.04078601   1.05116792
 H  -0.30967272  -2.73632497   2.22188242
 C   0.45507460   1.01261279  -0.27227517
 C   1.60325506   0.06182213  -0.54054083
 C   0.84544787   2.45583351   0.10709173
 C   1.37673585  -1.18764969  -1.12372435
 C   2.92763735   0.43346396  -0.21703404
 C   2.24388981   2.71282325   0.44247094
 C   2.43158744  -2.07450464  -1.35564129
 H   0.35664452  -1.47836252  -1.39321610
 C   3.98156435  -0.47010807  -0.44533361
 C   3.19621645   1.75906467   0.30860957
 H   2.47981017   3.71783589   0.80175444
 C   3.73814085  -1.71985883  -1.00642141
 H   2.23095563  -3.04786126  -1.81081016
 H   5.00078873  -0.17257353  -0.18065320
 H   4.23512246   1.98736653   0.57301815
 H   4.56325361  -2.41499915  -1.17971785
 O  -0.01316258   3.33201159   0.15297215
 O   0.96146847  -0.46767476   2.33777284
 H  -0.10934715   1.11548837  -1.21554393
 H  -0.74120863   1.33592517   1.50148025
 36
 Energy -920.1016279176 Gradient 0.00026141  HoF 19.03 kcal
 C  -3.90638821   1.09250602  -1.04079418
 C  -2.63857371   1.29183732  -0.48973442
 C  -1.97684532   0.25275005   0.17289618
 C  -2.61077310  -1.00391142   0.29337111
 C  -3.88338442  -1.19606157  -0.27863184
 C  -4.52900894  -0.15675746  -0.94170450
 H  -4.41379523   1.91863674  -1.54590014
 H  -2.14676391   2.26976015  -0.54915112
 C  -0.61696924   0.49742728   0.79759766
 C  -1.95680284  -2.06972872   1.03300322
 H  -4.36546814  -2.17401708  -0.18310559
 H  -5.51977591  -0.31437557  -1.37520563
 C  -0.77794640  -1.90820596   1.68088469
 C  -0.05181122  -0.63422697   1.67714361
 H  -2.47380394  -3.03583552   1.07474553
 H  -0.32172511  -2.71839711   2.25623252
 C   0.45754616   1.02041893  -0.25873760
 C   1.59986214   0.06493934  -0.53606185
 C   0.85419569   2.45866284   0.13329152
 C   1.36291601  -1.18659464  -1.11080331
 C   2.92950941   0.43543543  -0.23324975
 C   2.25941594   2.71600214   0.43697519
 C   2.41269262  -2.07628856  -1.35413893
 H   0.33869878  -1.47666501  -1.36473000
 C   3.97848299  -0.47102493  -0.47328606
 C   3.20846380   1.76164740   0.28507017
 H   2.50239273   3.71999050   0.79436606
 C   3.72487275  -1.72256432  -1.02555068
 H   2.20372039  -3.05122954  -1.80207935
 H   5.00191441  -0.17423752  -0.22445895
 H   4.25212784   1.98926296   0.53073087
 H   4.54614173  -2.41993025  -1.20790578
 O  -0.00619977   3.33092526   0.21081434
 O   0.95829097  -0.45371892   2.34319360
 H  -0.10148187   1.13807469  -1.20388478
 H  -0.75813899   1.34237483   1.49710907
 36
 Energy -920.1018474328 Gradient 0.00027095  HoF 18.89 kcal
 C  -3.89816546   1.07558419  -1.06910629
 C  -2.63446810   1.28092656  -0.51102326
 C  -1.97548368   0.24809293   0.16403605
 C  -2.60943970  -1.00778958   0.29216143
 C  -3.87776626  -1.20639896  -0.28716238
 C  -4.51966531  -0.17379419  -0.96416204
 H  -4.40352752   1.89707460  -1.58370051
 H  -2.14579279   2.26023031  -0.57223654
 C  -0.62179094   0.50108416   0.79807357
 C  -1.96080086  -2.06485838   1.04880974
 H  -4.35980485  -2.18378854  -0.18588186
 H  -5.50717524  -0.33631147  -1.40320666
 C  -0.78682244  -1.89570508   1.70358194
 C  -0.05762141  -0.62347162   1.68669071
 H  -2.47782143  -3.03061595   1.09756836
 H  -0.33424844  -2.69973041   2.29030217
 C   0.46001561   1.02802047  -0.24545023
 C   1.59658710   0.06803754  -0.53178466
 C   0.86308925   2.46096231   0.15967632
 C   1.34971566  -1.18558199  -1.09795178
 C   2.93112540   0.43749315  -0.24951417
 C   2.27445195   2.71910862   0.43115659
 C   2.39446161  -2.07798272  -1.35239133
 H   0.32165484  -1.47542410  -1.33611005
 C   3.97517646  -0.47175918  -0.50083540
 C   3.22009121   1.76439938   0.26114331
 H   2.52426422   3.72215104   0.78653141
 C   3.71184063  -1.72511864  -1.04412870
 H   2.17746116  -3.05451378  -1.79302325
 H   5.00245528  -0.17560593  -0.26756419
 H   4.26817936   1.99145425   0.48779274
 H   4.52931469  -2.42461441  -1.23517043
 O   0.00195125   3.32894245   0.26969964
 O   0.95493127  -0.43962473   2.34818116
 H  -0.09328849   1.16047934  -1.19246551
 H  -0.77507166   1.34911863   1.49179172
 36
 Energy -920.1020796593 Gradient 0.00028590  HoF 18.75 kcal
 C  -3.89021019   1.05847506  -1.09706812
 C  -2.63054158   1.26989195  -0.53233186
 C  -1.97403798   0.24358852   0.15496692
 C  -2.60811953  -1.01143520   0.29087356
 C  -3.87227984  -1.21661669  -0.29526813
 C  -4.51065570  -0.19089810  -0.98588723
 H  -4.39349993   1.87514347  -1.62127117
 H  -2.14518821   2.25056958  -0.59621716
 C  -0.62652132   0.50494189   0.79811581
 C  -1.96473852  -2.05975838   1.06402226
 H  -4.35428318  -2.19338591  -0.18793295
 H  -5.49501314  -0.35841291  -1.43010241
 C  -0.79537541  -1.88307821   1.72515403
 C  -0.06374235  -0.61238373   1.69600731
 H  -2.48184423  -3.02510052   1.11979485
 H  -0.34629197  -2.68099736   2.32287287
 C   0.46259815   1.03542881  -0.23257614
 C   1.59346630   0.07107009  -0.52777762
 C   0.87231399   2.46277293   0.18616028
 C   1.33702953  -1.18471081  -1.08501109
 C   2.93250780   0.43965549  -0.26600668
 C   2.28902965   2.72207621   0.42500034
 C   2.37677674  -2.07971162  -1.35020851
 H   0.30543217  -1.47414745  -1.30772729
 C   3.97163242  -0.47228312  -0.52830557
 C   3.23111081   1.76725483   0.23685565
 H   2.54545302   3.72411342   0.77841203
 C   3.69896021  -1.72752621  -1.06229693
 H   2.15209341  -3.05788723  -1.78323673
 H   5.00248313  -0.17664493  -0.31065767
 H   4.28320002   1.99401662   0.44452460
 H   4.51260708  -2.42911576  -1.26179300
 O   0.01131457   3.32601863   0.32937317
 O   0.95067146  -0.42504006   2.35374263
 H  -0.08476997   1.18280508  -1.18125374
 H  -0.79133905   1.35648223   1.48549418
 36
 Energy -920.1023231925 Gradient 0.00030066  HoF 18.60 kcal
 C  -3.88243177   1.04116654  -1.12470775
 C  -2.62666269   1.25883200  -0.55385521
 C  -1.97261656   0.23926502   0.14576344
 C  -2.60678163  -1.01490713   0.28951768
 C  -3.86690136  -1.22676980  -0.30291896
 C  -4.50188586  -0.20810680  -1.00694812
 H  -4.38370995   1.85293453  -1.65833105
 H  -2.14461184   2.24075913  -0.62121811
 C  -0.63136558   0.50904395   0.79778998
 C  -1.96838865  -2.05447346   1.07840086
 H  -4.34877468  -2.20287641  -0.18943300
 H  -5.48320555  -0.38065315  -1.45587686
 C  -0.80375255  -1.87018038   1.74572386
 C  -0.07008556  -0.60086040   1.70511631
 H  -2.48523327  -3.01954426   1.14056766
 H  -0.35797604  -2.66191809   2.35398791
 C   0.46522133   1.04264748  -0.21985172
 C   1.59034150   0.07402816  -0.52385209
 C   0.88184923   2.46401406   0.21292112
 C   1.32478101  -1.18383542  -1.07227035
 C   2.93354605   0.44182703  -0.28249095
 C   2.30320922   2.72493022   0.41889281
 C   2.35957369  -2.08133661  -1.34799230
 H   0.28997752  -1.47326256  -1.27943603
 C   3.96777205  -0.47268030  -0.55553261
 C   3.24148842   1.77016896   0.21232133
 H   2.56616035   3.72601699   0.77025532
 C   3.68615932  -1.72980891  -1.08014633
 H   2.12748084  -3.06113489  -1.77344018
 H   5.00188123  -0.17746986  -0.35329312
 H   4.29726610   1.99676120   0.40055573
 H   4.49603095  -2.43337901  -1.28784433
 O   0.02190964   3.32197621   0.38965137
 O   0.94574696  -0.40993085   2.35970645
 H  -0.07578650   1.20545637  -1.17016800
 H  -0.80742499   1.36429735   1.47840078
 36
 Energy -920.1025787886 Gradient 0.00031838  HoF 18.43 kcal
 C  -3.87473287   1.02371372  -1.15214014
 C  -2.62278506   1.24759732  -0.57556807
 C  -1.97105420   0.23507258   0.13634335
 C  -2.60548138  -1.01810961   0.28814071
 C  -3.86163987  -1.23674587  -0.31027983
 C  -4.49334116  -0.22528669  -1.02745275
 H  -4.37391086   1.83040908  -1.69531818
 H  -2.14390375   2.23063504  -0.64740395
 C  -0.63611951   0.51323144   0.79710653
 C  -1.97224432  -2.04879812   1.09267855
 H  -4.34341844  -2.21217633  -0.19049324
 H  -5.47172108  -0.40289731  -1.48080334
 C  -0.81238198  -1.85682470   1.76622445
 C  -0.07658991  -0.58911531   1.71391132
 H  -2.48903045  -3.01346458   1.16144563
 H  -0.36998771  -2.64237510   2.38497777
 C   0.46789041   1.04966535  -0.20747140
 C   1.58732226   0.07693713  -0.52011366
 C   0.89160992   2.46463607   0.23983718
 C   1.31293533  -1.18301227  -1.05948168
 C   2.93430455   0.44405289  -0.29902549
 C   2.31677764   2.72747033   0.41284162
 C   2.34274032  -2.08289005  -1.34556170
 H   0.27516150  -1.47216868  -1.25134447
 C   3.96359815  -0.47292419  -0.58262268
 C   3.25116841   1.77306149   0.18790791
 H   2.58596686   3.72750411   0.76236666
 C   3.67340164  -1.73189542  -1.09779415
 H   2.10355539  -3.06428241  -1.76327317
 H   5.00070752  -0.17808557  -0.39578101
 H   4.31018353   1.99968614   0.35707594
 H   4.47945206  -2.43740533  -1.31359276
 O   0.03382762   3.31709028   0.45020551
 O   0.94074543  -0.39455616   2.36524317
 H  -0.06637067   1.22804090  -1.15927502
 H  -0.82280733   1.37240486   1.47073817
 36
 Energy -920.1028581047 Gradient 0.00033764  HoF 18.26 kcal
 C  -3.86692011   1.00601313  -1.17964095
 C  -2.61864594   1.23629028  -0.59772595
 C  -1.96938594   0.23099821   0.12680503
 C  -2.60418373  -1.02107126   0.28698460
 C  -3.85648126  -1.24651992  -0.31699959
 C  -4.48485330  -0.24256041  -1.04744308
 H  -4.36394299   1.80746852  -1.73245190
 H  -2.14264892   2.22020008  -0.67480075
 C  -0.64089481   0.51772437   0.79604440
 C  -1.97621857  -2.04267385   1.10700166
 H  -4.33823598  -2.22109923  -0.19056698
 H  -5.46038384  -0.42530615  -1.50482327
 C  -0.82103463  -1.84303833   1.78629340
 C  -0.08306553  -0.57703624   1.72235033
 H  -2.49314642  -3.00674949   1.18249010
 H  -0.38210699  -2.62209364   2.41556101
 C   0.47044072   1.05662260  -0.19558554
 C   1.58416675   0.07994034  -0.51694657
 C   0.90166288   2.46475779   0.26674473
 C   1.30139395  -1.18215270  -1.04699537
 C   2.93464274   0.44630340  -0.31564668
 C   2.32980866   2.72973469   0.40741078
 C   2.32629464  -2.08437080  -1.34306830
 H   0.26096331  -1.47129725  -1.22374529
 C   3.95905039  -0.47304438  -0.60947953
 C   3.26003535   1.77585046   0.16372921
 H   2.60516054   3.72862193   0.75545404
 C   3.66063041  -1.73387744  -1.11512190
 H   2.08027099  -3.06740298  -1.75294080
 H   4.99886004  -0.17857650  -0.43761721
 H   4.32191167   2.00247646   0.31380281
 H   4.46292219  -2.44125558  -1.33869896
 O   0.04690061   3.31100305   0.51103804
 O   0.93557983  -0.37893332   2.37066566
 H  -0.05700203   1.25091544  -1.14858392
 H  -0.83784533   1.38082311   1.46261693
 36
 Energy -920.1031617503 Gradient 0.00035597  HoF 18.07 kcal
 C  -3.86008810   0.98712719  -1.20660772
 C  -2.61486132   1.22411796  -0.62111457
 C  -1.96765759   0.22727261   0.11687083
 C  -2.60291129  -1.02352691   0.28644743
 C  -3.85151563  -1.25667789  -0.32227060
 C  -4.47727093  -0.26080407  -1.06577513
 H  -4.35516149   1.78281545  -1.76937957
 H  -2.14178222   2.20869341  -0.70541318
 C  -0.64548680   0.52251911   0.79424535
 C  -1.97962309  -2.03604964   1.12108265
 H  -4.33284266  -2.23050347  -0.18849083
 H  -5.45024882  -0.44899700  -1.52635910
 C  -0.82901143  -1.82868980   1.80579770
 C  -0.08939466  -0.56432831   1.73035031
 H  -2.49649081  -2.99962094   1.20321739
 H  -0.39319607  -2.60154105   2.44487208
 C   0.47304234   1.06363162  -0.18431641
 C   1.58108463   0.08299158  -0.51398182
 C   0.91195338   2.46434746   0.29385809
 C   1.29020476  -1.18099318  -1.03522835
 C   2.93463662   0.44872042  -0.33231557
 C   2.34229327   2.73162984   0.40267542
 C   2.31019317  -2.08553180  -1.34087530
 H   0.24737029  -1.46995209  -1.19708406
 C   3.95410414  -0.47295029  -0.63612904
 C   3.26822422   1.77865043   0.13996982
 H   2.62353746   3.72915841   0.74980557
 C   3.64783581  -1.73557348  -1.13230699
 H   2.05769254  -3.07011115  -1.74295468
 H   4.99637090  -0.17891071  -0.47910276
 H   4.33257254   2.00543898   0.27141805
 H   4.44633941  -2.44481298  -1.36338053
 O   0.06129097   3.30419596   0.57191543
 O   0.93045886  -0.36240853   2.37571438
 H  -0.04693480   1.27406005  -1.13845744
 H  -0.85226315   1.38974500   1.45342560
 36
 Energy -920.1034534075 Gradient 0.00037768  HoF 17.89 kcal
 C  -3.85245286   0.96805507  -1.23409196
 C  -2.61074421   1.21182751  -0.64397736
 C  -1.96598343   0.22298879   0.10698943
 C  -2.60169024  -1.02646334   0.28597701
 C  -3.84696918  -1.26646395  -0.32690696
 C  -4.46955184  -0.27883431  -1.08386322
 H  -4.34523764   1.75787381  -1.80703980
 H  -2.14012851   2.19676254  -0.73572008
 C  -0.65011198   0.52718649   0.79196380
 C  -1.98356304  -2.02917775   1.13603694
 H  -4.32856347  -2.23903042  -0.18531608
 H  -5.44007334  -0.47237181  -1.54737303
 C  -0.83718723  -1.81389275   1.82535071
 C  -0.09560652  -0.55140413   1.73782011
 H  -2.50062755  -2.99197138   1.22560797
 H  -0.40452876  -2.57971347   2.47488835
 C   0.47548590   1.07059104  -0.17361866
 C   1.57791425   0.08641720  -0.51204607
 C   0.92233641   2.46334315   0.32107994
 C   1.27934104  -1.17961921  -1.02393845
 C   2.93424429   0.45126539  -0.34887141
 C   2.35412381   2.73326630   0.39863826
 C   2.29444382  -2.08640281  -1.33893141
 H   0.23429618  -1.46835562  -1.17121638
 C   3.94884454  -0.47262094  -0.66242615
 C   3.27558279   1.78147018   0.11667555
 H   2.64113421   3.72938804   0.74509641
 C   3.63506532  -1.73692963  -1.14939145
 H   2.03569363  -3.07253928  -1.73322658
 H   4.99330006  -0.17904374  -0.51963717
 H   4.34199938   2.00850179   0.22941668
 H   4.42983477  -2.44793619  -1.38781097
 O   0.07678481   3.29629248   0.63281688
 O   0.92548405  -0.34555707   2.38011589
 H  -0.03721144   1.29782039  -1.12833225
 H  -0.86624852   1.39838560   1.44400641
 36
 Energy -920.1037694547 Gradient 0.00039942  HoF 17.69 kcal
 C  -3.84381113   0.94960287  -1.26166923
 C  -2.60575661   1.19970202  -0.66677635
 C  -1.96408871   0.21907596   0.09755924
 C  -2.60092286  -1.02862258   0.28596885
 C  -3.84259331  -1.27533793  -0.33163224
 C  -4.46123915  -0.29596786  -1.10230979
 H  -4.33362745   1.73346684  -1.84522300
 H  -2.13705137   2.18464205  -0.76635619
 C  -0.65436687   0.53157295   0.78992398
 C  -1.98844448  -2.02176997   1.15118635
 H  -4.32484290  -2.24647228  -0.18241909
 H  -5.42906479  -0.49463148  -1.56926253
 C  -0.84617183  -1.79901846   1.84499273
 C  -0.10185888  -0.53903760   1.74509397
 H  -2.50622110  -2.98345899   1.24821398
 H  -0.41705267  -2.55826282   2.50459717
 C   0.47789096   1.07697086  -0.16314212
 C   1.57483256   0.08963789  -0.51017570
 C   0.93234551   2.46163640   0.34822371
 C   1.26907253  -1.17821164  -1.01336530
 C   2.93347962   0.45407751  -0.36539919
 C   2.36466897   2.73529688   0.39333408
 C   2.27957709  -2.08698371  -1.33718119
 H   0.22220046  -1.46691871  -1.14646073
 C   3.94340454  -0.47183660  -0.68807367
 C   3.28176810   1.78481191   0.09317162
 H   2.65712405   3.73006511   0.73905199
 C   3.62273843  -1.73783615  -1.16592105
 H   2.01519210  -3.07462013  -1.72382090
 H   4.98974679  -0.17855914  -0.55918065
 H   4.34980461   2.01259884   0.18796517
 H   4.41394065  -2.45049496  -1.41114359
 O   0.09233130   3.28616588   0.69512266
 O   0.92094655  -0.33012237   2.38381103
 H  -0.02759836   1.32055585  -1.11811487
 H  -0.87887868   1.40704831   1.43460257
 36
 Energy -920.1041117603 Gradient 0.00043898  HoF 17.47 kcal
 C  -3.83509703   0.93033590  -1.28958597
 C  -2.60038897   1.18716224  -0.69074512
 C  -1.96215708   0.21555545   0.08810709
 C  -2.60040955  -1.03013038   0.28651528
 C  -3.83838047  -1.28410368  -0.33557252
 C  -4.45314116  -0.31357482  -1.12030097
 H  -4.32181207   1.70784872  -1.88411033
 H  -2.13325669   2.17171845  -0.79948706
 C  -0.65878386   0.53611303   0.78798552
 C  -1.99375634  -2.01356574   1.16660678
 H  -4.32106914  -2.25372020  -0.17833495
 H  -5.41833192  -0.51757107  -1.59035451
 C  -0.85552720  -1.78384601   1.86469862
 C  -0.10808491  -0.52687063   1.75224028
 H  -2.51254813  -2.97392664   1.27099107
 H  -0.43016066  -2.53643770   2.53419927
 C   0.48004909   1.08336884  -0.15228659
 C   1.57156227   0.09288028  -0.50787693
 C   0.94266791   2.45900256   0.37599282
 C   1.25904860  -1.17641833  -1.00328295
 C   2.93229915   0.45715445  -0.38198388
 C   2.37498206   2.73638119   0.39092994
 C   2.26494508  -2.08701062  -1.33617271
 H   0.21055380  -1.46515032  -1.12248127
 C   3.93761905  -0.47050091  -0.71432208
 C   3.28739952   1.78812166   0.07028733
 H   2.67261901   3.72980149   0.73611643
 C   3.61038270  -1.73816216  -1.18306494
 H   1.99506097  -3.07599658  -1.71560299
 H   4.98563066  -0.17731236  -0.59941447
 H   4.35672235   2.01691287   0.14580827
 H   4.39804158  -2.45228819  -1.43532659
 O   0.10937974   3.27565614   0.75570331
 O   0.91670649  -0.31503264   2.38697334
 H  -0.01761895   1.34358859  -1.10744200
 H  -0.89131577   1.41470233   1.42687068
 36
 Energy -920.1044607418 Gradient 0.00043395  HoF 17.25 kcal
 C  -3.82521056   0.91011094  -1.31878586
 C  -2.59429732   1.17389252  -0.71529253
 C  -1.96011845   0.21196241   0.07885369
 C  -2.60009799  -1.03141341   0.28768512
 C  -3.83427151  -1.29270527  -0.33895016
 C  -4.44442876  -0.33166133  -1.13864423
 H  -4.30812487   1.68063202  -1.92537783
 H  -2.12812079   2.15763293  -0.83400806
 C  -0.66309389   0.54093344   0.78614785
 C  -1.99969631  -2.00473024   1.18313131
 H  -4.31787437  -2.26044775  -0.17304928
 H  -5.40683416  -0.54113387  -1.61198417
 C  -0.86523441  -1.76790303   1.88499406
 C  -0.11445658  -0.51422355   1.75953485
 H  -2.51980481  -2.96347837   1.29548677
 H  -0.44362302  -2.51355724   2.56462802
 C   0.48219286   1.08996092  -0.14173182
 C   1.56802855   0.09640030  -0.50635963
 C   0.95354571   2.45604839   0.40399767
 C   1.24873900  -1.17440767  -0.99347940
 C   2.93062857   0.46009883  -0.39856274
 C   2.38536635   2.73601508   0.39222068
 C   2.24992272  -2.08663273  -1.33594152
 H   0.19877643  -1.46313302  -1.09837190
 C   3.93113339  -0.46891190  -0.74139733
 C   3.29263171   1.79041770   0.04995040
 H   2.68831817   3.72716975   0.73916022
 C   3.59739329  -1.73792532  -1.20173435
 H   1.97467751  -3.07692524  -1.70793461
 H   4.98064817  -0.17597993  -0.64049241
 H   4.36297637   2.01971897   0.10797285
 H   4.38140491  -2.45332020  -1.46163875
 O   0.12744199   3.26546289   0.81352501
 O   0.91240546  -0.29959696   2.39014900
 H  -0.00808725   1.36710215  -1.09636303
 H  -0.90312952   1.42287180   1.41896942
 36
 Energy -920.1048146329 Gradient 0.00044180  HoF 17.03 kcal
 C  -3.81453593   0.88928966  -1.34828661
 C  -2.58743628   1.16033518  -0.74038028
 C  -1.95783405   0.20864766   0.06982699
 C  -2.59984659  -1.03210489   0.28956163
 C  -3.83002831  -1.30104105  -0.34171663
 C  -4.43520564  -0.35003075  -1.15692659
 H  -4.29332035   1.65246714  -1.96729154
 H  -2.12181029   2.14287719  -0.86964025
 C  -0.66717248   0.54596664   0.78425331
 C  -2.00592301  -1.99496532   1.20028556
 H  -4.31458261  -2.26672302  -0.16696677
 H  -5.39466030  -0.56519529  -1.63364897
 C  -0.87515895  -1.75118115   1.90563191
 C  -0.12065357  -0.50121661   1.76693379
 H  -2.52762073  -2.95184782   1.32075473
 H  -0.45752437  -2.48969337   2.59536902
 C   0.48425320   1.09629232  -0.13170894
 C   1.56442793   0.09982338  -0.50507144
 C   0.96404807   2.45253705   0.43139195
 C   1.23860461  -1.17218491  -0.98467144
 C   2.92858306   0.46290765  -0.41445014
 C   2.39490824   2.73552015   0.39354256
 C   2.23506944  -2.08586497  -1.33680611
 H   0.18736822  -1.46077032  -1.07592022
 C   3.92430472  -0.46726769  -0.76800615
 C   3.29693664   1.79247222   0.03098592
 H   2.70309223   3.72440119   0.74239262
 C   3.58430132  -1.73729044  -1.22086564
 H   1.95472136  -3.07725549  -1.70210384
 H   4.97512712  -0.17469655  -0.68046614
 H   4.36791168   2.02226851   0.07222097
 H   4.36467382  -2.45372927  -1.48872607
 O   0.14564153   3.25377391   0.87097197
 O   0.90828759  -0.28415399   2.39345416
 H   0.00146655   1.38996634  -1.08558404
 H  -0.91430545   1.43125182   1.41105789
 36
 Energy -920.1051720015 Gradient 0.00044746  HoF 16.81 kcal
 C  -3.80282451   0.86782399  -1.37840599
 C  -2.57978982   1.14623005  -0.76572619
 C  -1.95540841   0.20532973   0.06108955
 C  -2.59973587  -1.03248811   0.29200031
 C  -3.82581692  -1.30910334  -0.34394293
 C  -4.42541796  -0.36861669  -1.17515389
 H  -4.27692792   1.62307116  -2.01060305
 H  -2.11396630   2.12706361  -0.90612477
 C  -0.67115519   0.55101575   0.78257423
 C  -2.01273207  -1.98452947   1.21836479
 H  -4.31172804  -2.27240688  -0.15994284
 H  -5.38183179  -0.58953505  -1.65533892
 C  -0.88541896  -1.73395086   1.92685665
 C  -0.12675352  -0.48828659   1.77429124
 H  -2.53646240  -2.93917987   1.34746167
 H  -0.47198651  -2.46516916   2.62686935
 C   0.48612099   1.10252830  -0.12171414
 C   1.56060927   0.10332994  -0.50402447
 C   0.97451072   2.44846613   0.45873911
 C   1.22858431  -1.16967018  -0.97669447
 C   2.92604904   0.46583631  -0.43015198
 C   2.40400665   2.73439792   0.39644783
 C   2.22042105  -2.08452011  -1.33871826
 H   0.17632659  -1.45819539  -1.05455331
 C   3.91700313  -0.46529008  -0.79445901
 C   3.30056040   1.79442951   0.01293214
 H   2.71731008   3.72078316   0.74769369
 C   3.57108248  -1.73612234  -1.24050257
 H   1.93524255  -3.07679597  -1.69772094
 H   4.96893421  -0.17308909  -0.71991851
 H   4.37193132   2.02492787   0.03803969
 H   4.34787986  -2.45343487  -1.51629823
 O   0.16402555   3.24148368   0.92679005
 O   0.90447916  -0.26876445   2.39636676
 H   0.01076732   1.41282275  -1.07441997
 H  -0.92495993   1.43892374   1.40436919
 36
 Energy -920.1055260229 Gradient 0.00044322  HoF 16.59 kcal
 C  -3.79002872   0.84556123  -1.40893844
 C  -2.57124799   1.13159762  -0.79142378
 C  -1.95281191   0.20211291   0.05280562
 C  -2.59987294  -1.03238916   0.29531790
 C  -3.82159162  -1.31691855  -0.34555467
 C  -4.41497535  -0.38757594  -1.19348294
 H  -4.25893027   1.59252360  -2.05471075
 H  -2.10485251   2.11033983  -0.94333859
 C  -0.67500492   0.55615626   0.78114269
 C  -2.02020591  -1.97322331   1.23740975
 H  -4.30908890  -2.27754422  -0.15212771
 H  -5.36811498  -0.61444358  -1.67734749
 C  -0.89611523  -1.71611396   1.94860391
 C  -0.13272148  -0.47530578   1.78177279
 H  -2.54640751  -2.92524145   1.37543142
 H  -0.48714893  -2.43976818   2.65896443
 C   0.48779454   1.10870220  -0.11198965
 C   1.55659244   0.10685208  -0.50300029
 C   0.98481752   2.44396611   0.48580379
 C   1.21859495  -1.16664857  -0.96992882
 C   2.92317246   0.46873311  -0.44540255
 C   2.41271099   2.73268749   0.40086443
 C   2.20580028  -2.08253851  -1.34192758
 H   0.16546172  -1.45499884  -1.03512723
 C   3.90933111  -0.46299240  -0.82097295
 C   3.30359177   1.79603736  -0.00346541
 H   2.73111839   3.71633188   0.75523180
 C   3.55764543  -1.73435963  -1.26096662
 H   1.91596381  -3.07547937  -1.69542222
 H   4.96218755  -0.17115455  -0.75907086
 H   4.37504257   2.02715606   0.00590760
 H   4.33080849  -2.45235453  -1.54506553
 O   0.18248421   3.22863668   0.98091344
 O   0.90110047  -0.25390740   2.39900575
 H   0.01972347   1.43523788  -1.06317942
 H  -0.93524870   1.44668019   1.39786994
 36
 Energy -920.1058672446 Gradient 0.00043782  HoF 16.37 kcal
 C  -3.77594234   0.82234785  -1.44023520
 C  -2.56183348   1.11632233  -0.81731424
 C  -1.95004540   0.19886499   0.04481774
 C  -2.60017443  -1.03193150   0.29921419
 C  -3.81727677  -1.32459342  -0.34675605
 C  -4.40365388  -0.40708369  -1.21211580
 H  -4.23901129   1.56031629  -2.10038527
 H  -2.09450549   2.09266082  -0.98087911
 C  -0.67869838   0.56125615   0.77999319
 C  -2.02841171  -1.96108115   1.25750232
 H  -4.30673818  -2.28220779  -0.14350168
 H  -5.35327200  -0.64009255  -1.69998180
 C  -0.90733699  -1.69759364   1.97113027
 C  -0.13864291  -0.46236144   1.78945308
 H  -2.55755735  -2.91005197   1.40493244
 H  -0.50313253  -2.41349878   2.69202640
 C   0.48937407   1.11478550  -0.10227957
 C   1.55260298   0.11067237  -0.50262669
 C   0.99479724   2.43898779   0.51272643
 C   1.20869983  -1.16327419  -0.96395016
 C   2.92008276   0.47181412  -0.46023353
 C   2.42095413   2.72991994   0.40769012
 C   2.19119741  -2.07986784  -1.34653634
 H   0.15486915  -1.45138936  -1.01653473
 C   3.90128975  -0.46036296  -0.84746260
 C   3.30619017   1.79725932  -0.01788364
 H   2.74436286   3.71032652   0.76638562
 C   3.54397717  -1.73188884  -1.28249872
 H   1.89688001  -3.07324495  -1.69495089
 H   4.95493823  -0.16908683  -0.79767629
 H   4.37735152   2.03038668  -0.02126547
 H   4.31350517  -2.45033031  -1.57523989
 O   0.20055161   3.21589123   1.03235908
 O   0.89801907  -0.23941233   2.40153847
 H   0.02833888   1.45745582  -1.05149674
 H  -0.94514585   1.45386152   1.39233039
 36
 Energy -920.1061971687 Gradient 0.00041539  HoF 16.16 kcal
 C  -3.76071433   0.79843851  -1.47176308
 C  -2.55148720   1.10052423  -0.84331073
 C  -1.94705207   0.19565154   0.03728900
 C  -2.60073440  -1.03102564   0.30381456
 C  -3.81295717  -1.33193952  -0.34754368
 C  -4.39164580  -0.42684073  -1.23085854
 H  -4.21736919   1.52707764  -2.14658525
 H  -2.08260065   2.07387320  -1.01915957
 C  -0.68217413   0.56635995   0.77907314
 C  -2.03744884  -1.94804481   1.27846135
 H  -4.30465376  -2.28624163  -0.13444242
 H  -5.33746413  -0.66617831  -1.72296578
 C  -0.91925933  -1.67847428   1.99426734
 C  -0.14439408  -0.44966275   1.79717912
 H  -2.57009000  -2.89347307   1.43561428
 H  -0.52019875  -2.38640047   2.72577944
 C   0.49086904   1.12085473  -0.09270670
 C   1.54819929   0.11448724  -0.50248925
 C   1.00475773   2.43392973   0.53901830
 C   1.19877182  -1.15964610  -0.95902809
 C   2.91629484   0.47490277  -0.47444840
 C   2.42928813   2.72696414   0.41581259
 C   2.17668399  -2.07664727  -1.35228172
 H   0.14440436  -1.44760234  -0.99982794
 C   3.89270585  -0.45725193  -0.87365852
 C   3.30830361   1.79819720  -0.03052258
 H   2.75778439   3.70401034   0.77905257
 C   3.53012382  -1.72868053  -1.30468071
 H   1.87816285  -3.07032450  -1.69635100
 H   4.94698402  -0.16644305  -0.83537624
 H   4.37942787   2.03030244  -0.04893799
 H   4.29603359  -2.44724256  -1.60642437
 O   0.21855281   3.20280445   1.08201850
 O   0.89545600  -0.22602185   2.40366504
 H   0.03657939   1.47941291  -1.03957383
 H  -0.95468108   1.46064975   1.38753232
 36
 Energy -920.1065110911 Gradient 0.00041150  HoF 15.97 kcal
 C  -3.74431693   0.77403928  -1.50332543
 C  -2.54022445   1.08432483  -0.86904967
 C  -1.94398253   0.19262128   0.03045504
 C  -2.60164672  -1.02953525   0.30919017
 C  -3.80878838  -1.33878447  -0.34766381
 C  -4.37903168  -0.44660072  -1.24927437
 H  -4.19386201   1.49269628  -2.19343656
 H  -2.06919498   2.05421921  -1.05741491
 C  -0.68556810   0.57150673   0.77881623
 C  -2.04705149  -1.93431260   1.30002053
 H  -4.30310222  -2.28945083  -0.12453712
 H  -5.32090428  -0.69226933  -1.74582551
 C  -0.93113364  -1.65929903   2.01728865
 C  -0.14969348  -0.43746328   1.80477193
 H  -2.58367306  -2.87575857   1.46721259
 H  -0.53738503  -2.35929299   2.75925985
 C   0.49206509   1.12689269  -0.08308342
 C   1.54349485   0.11838197  -0.50242837
 C   1.01468075   2.42848697   0.56505582
 C   1.18859114  -1.15549260  -0.95537433
 C   2.91214676   0.47789510  -0.48815161
 C   2.43728843   2.72374037   0.42393635
 C   2.16187357  -2.07273579  -1.35951289
 H   0.13383091  -1.44311272  -0.98495530
 C   3.88363123  -0.45410489  -0.89944789
 C   3.30999531   1.79887146  -0.04243048
 H   2.77085882   3.69736710   0.79162636
 C   3.51582207  -1.72508702  -1.32740019
 H   1.85922457  -3.06635108  -1.70001793
 H   4.93841777  -0.16390105  -0.87223351
 H   4.38079248   2.03116920  -0.07400645
 H   4.27810800  -2.44368958  -1.63814620
 O   0.23667787   3.18927604   1.13064205
 O   0.89348657  -0.21332821   2.40539315
 H   0.04444162   1.50125250  -1.02722064
 H  -0.96374996   1.46692206   1.38416541
 36
 Energy -920.1068181976 Gradient 0.00038920  HoF 15.77 kcal
 C  -3.72688389   0.74889838  -1.53476326
 C  -2.52807508   1.06751600  -0.89470605
 C  -1.94064871   0.18950593   0.02400473
 C  -2.60271201  -1.02765503   0.31535022
 C  -3.80471320  -1.34523786  -0.34694168
 C  -4.36585533  -0.46659070  -1.26729076
 H  -4.16885371   1.45721970  -2.24029825
 H  -2.05438289   2.03347933  -1.09568791
 C  -0.68844777   0.57641917   0.77838021
 C  -2.05723146  -1.91981321   1.32240095
 H  -4.30205848  -2.29184622  -0.11360904
 H  -5.30363908  -0.71873941  -1.76828077
 C  -0.94354284  -1.63945230   2.04101074
 C  -0.15502194  -0.42526913   1.81245189
 H  -2.59815990  -2.85693679   1.49966048
 H  -0.55512919  -2.33128816   2.79331498
 C   0.49326612   1.13290125  -0.07399024
 C   1.53888429   0.12253939  -0.50286075
 C   1.02408380   2.42293904   0.59028212
 C   1.17849164  -1.15079091  -0.95285576
 C   2.90797772   0.48102587  -0.50150886
 C   2.44489249   2.71993370   0.43337725
 C   2.14702248  -2.06813557  -1.36810384
 H   0.12336698  -1.43789862  -0.97180418
 C   3.87441023  -0.45072607  -0.92506637
 C   3.31135157   1.79933142  -0.05271429
 H   2.78355279   3.68976422   0.80645903
 C   3.50130880  -1.72092764  -1.35089412
 H   1.84024395  -3.06148909  -1.70581315
 H   4.92964484  -0.16131679  -0.90824027
 H   4.38162254   2.03202218  -0.09612072
 H   4.25979054  -2.43942801  -1.67099916
 O   0.25410642   3.17529171   1.17753335
 O   0.89191455  -0.20157784   2.40682535
 H   0.05190346   1.52242477  -1.01514477
 H  -0.97243966   1.47277510   1.38077160
 36
 Energy -920.1071229241 Gradient 0.00037621  HoF 15.58 kcal
 C  -3.70830248   0.72274251  -1.56636792
 C  -2.51501296   1.04984692  -0.92030332
 C  -1.93716439   0.18619679   0.01790825
 C  -2.60416075  -1.02539517   0.32219062
 C  -3.80082568  -1.35144858  -0.34560861
 C  -4.35207782  -0.48705293  -1.28510051
 H  -4.14206112   1.42002345  -2.28779722
 H  -2.03818907   2.01147944  -1.13389511
 C  -0.69133668   0.58122863   0.77835235
 C  -2.06862063  -1.90416025   1.34609654
 H  -4.30166665  -2.29355399  -0.10171776
 H  -5.28560245  -0.74578688  -1.79065496
 C  -0.95691294  -1.61871924   2.06577189
 C  -0.16016705  -0.41350746   1.82021605
 H  -2.61463430  -2.83618552   1.53422268
 H  -0.57445593  -2.30197517   2.82890829
 C   0.49438918   1.13863186  -0.06481262
 C   1.53419028   0.12657849  -0.50345811
 C   1.03318413   2.41700249   0.61522652
 C   1.16870417  -1.14581842  -0.95184589
 C   2.90355514   0.48411078  -0.51404191
 C   2.45235981   2.71527440   0.44498232
 C   2.13276304  -2.06266231  -1.37858102
 H   0.11343049  -1.43263228  -0.96079994
 C   3.86522611  -0.44655287  -0.95043689
 C   3.31236395   1.79928850  -0.06086498
 H   2.79600928   3.68103614   0.82393810
 C   3.48717945  -1.71563638  -1.37546085
 H   1.82226311  -3.05546572  -1.71440104
 H   4.92072833  -0.15774400  -0.94339287
 H   4.38212889   2.03207922  -0.11532582
 H   4.24204344  -2.43362775  -1.70517424
 O   0.27054384   3.16209164   1.22085517
 O   0.89099460  -0.19102355   2.40763086
 H   0.05905402   1.54288357  -1.00268930
 H  -0.98097158   1.47810241   1.37824188
 36
 Energy -920.107368902 Gradient 0.00034313  HoF 15.43 kcal
 C  -3.68827969   0.69548018  -1.59813245
 C  -2.50083282   1.03135367  -0.94583885
 C  -1.93354558   0.18287161   0.01254873
 C  -2.60607604  -1.02258400   0.33000939
 C  -3.79712454  -1.35729562  -0.34351008
 C  -4.33751492  -0.50797199  -1.30280360
 H  -4.11302498   1.38110473  -2.33591434
 H  -2.02017932   1.98797443  -1.17253114
 C  -0.69401173   0.58601273   0.77892667
 C  -2.08093263  -1.88745955   1.37084593
 H  -4.30191311  -2.29442997  -0.08890079
 H  -5.26649366  -0.77349135  -1.81317408
 C  -0.97071898  -1.59748842   2.09097893
 C  -0.16510809  -0.40202531   1.82822787
 H  -2.63257393  -2.81380859   1.57018229
 H  -0.59446768  -2.27202620   2.86483167
 C   0.49540503   1.14422568  -0.05571344
 C   1.52953909   0.13086422  -0.50410278
 C   1.04187389   2.41126018   0.63904613
 C   1.15886950  -1.14013886  -0.95211297
 C   2.89921900   0.48710924  -0.52565865
 C   2.46004899   2.70948080   0.45861448
 C   2.11801266  -2.05633700  -1.39111505
 H   0.10339951  -1.42628268  -0.95180826
 C   3.85564295  -0.44256242  -0.97545005
 C   3.31382208   1.79832236  -0.06618910
 H   2.80868706   3.67072064   0.84452495
 C   3.47250780  -1.70983519  -1.40132418
 H   1.80355821  -3.04810783  -1.72635998
 H   4.91144323  -0.15470586  -0.97738516
 H   4.38310142   2.03096919  -0.12975393
 H   4.22351750  -2.42700899  -1.74139522
 O   0.28595641   3.15021928   1.26023129
 O   0.89054925  -0.18153823   2.40834019
 H   0.06564113   1.56253491  -0.99009318
 H  -0.98942981   1.48337215   1.37609191
 36
 Energy -920.1076133098 Gradient 0.00031949  HoF 15.28 kcal
 C  -3.66734392   0.66731335  -1.62955652
 C  -2.48572466   1.01205470  -0.97126047
 C  -1.92963036   0.17949338   0.00742834
 C  -2.60826788  -1.01918378   0.33855325
 C  -3.79371718  -1.36258346  -0.34042632
 C  -4.32263534  -0.52908175  -1.31968471
 H  -4.08253039   1.34064273  -2.38392830
 H  -2.00074314   1.96309267  -1.21147645
 C  -0.69624079   0.59069362   0.77931712
 C  -2.09391175  -1.86972197   1.39633212
 H  -4.30289734  -2.29426328  -0.07476277
 H  -5.24703939  -0.80147065  -1.83471260
 C  -0.98494943  -1.57543544   2.11660915
 C  -0.16989655  -0.39067780   1.83613422
 H  -2.65164460  -2.78984049   1.60718294
 H  -0.61501308  -2.24099478   2.90120692
 C   0.49651535   1.14992936  -0.04716211
 C   1.52478917   0.13521606  -0.50518854
 C   1.05049045   2.40560636   0.66189398
 C   1.14869898  -1.13384786  -0.95413111
 C   2.89484143   0.48963687  -0.53617566
 C   2.46799082   2.70300841   0.47343980
 C   2.10292708  -2.04926255  -1.40545890
 H   0.09309024  -1.41916178  -0.94511699
 C   3.84594007  -0.43885145  -0.99938615
 C   3.31542025   1.79637736  -0.06925156
 H   2.82177112   3.65931833   0.86678015
 C   3.45745944  -1.70372453  -1.42769140
 H   1.78442569  -3.03958312  -1.74112232
 H   4.90207941  -0.15239362  -1.00922332
 H   4.38444989   2.02811723  -0.14040458
 H   4.20454210  -2.42003722  -1.77812017
 O   0.30061893   3.13895661   1.29681344
 O   0.89044077  -0.17285661   2.40870403
 H   0.07207962   1.58239885  -0.97758547
 H  -0.99747987   1.48817586   1.37418962
 36
 Energy -920.1078365279 Gradient 0.00029363  HoF 15.14 kcal
 C  -3.64560784   0.63817095  -1.66066036
 C  -2.46983523   0.99184518  -0.99664586
 C  -1.92557593   0.17589130   0.00253087
 C  -2.61084298  -1.01531968   0.34770776
 C  -3.79080883  -1.36738235  -0.33633889
 C  -4.30764543  -0.55043106  -1.33575271
 H  -4.05072912   1.29855809  -2.43175510
 H  -1.97988228   1.93663628  -1.25060574
 C  -0.69828211   0.59518725   0.77972131
 C  -2.10758033  -1.85094254   1.42244044
 H  -4.30491664  -2.29300032  -0.05928035
 H  -5.22752560  -0.82969858  -1.85516169
 C  -0.99938957  -1.55284890   2.14228842
 C  -0.17440475  -0.37958547   1.84385830
 H  -2.67205653  -2.76409515   1.64523812
 H  -0.63604427  -2.20910875   2.93768306
 C   0.49756729   1.15545083  -0.03899825
 C   1.52011806   0.13962400  -0.50676542
 C   1.05859765   2.39989925   0.68392442
 C   1.13869367  -1.12685435  -0.95842844
 C   2.89059074   0.49182913  -0.54544334
 C   2.47580789   2.69576951   0.48943035
 C   2.08805435  -2.04121738  -1.42204288
 H   0.08273327  -1.41055030  -0.94325216
 C   3.83652218  -0.43515093  -1.02196390
 C   3.31706165   1.79364936  -0.07009782
 H   2.83466711   3.64695886   0.89057082
 C   3.44271141  -1.69703936  -1.45431868
 H   1.76550959  -3.02953350  -1.75981881
 H   4.89301085  -0.15028067  -1.03836211
 H   4.38588073   2.02426088  -0.14748376
 H   4.18585961  -2.41227918  -1.81514494
 O   0.31437427   3.12825782   1.33097458
 O   0.89045333  -0.16471052   2.40909330
 H   0.07793530   1.60126248  -0.96535198
 H  -1.00540505   1.49268048   1.37224195
 36
 Energy -920.1080294864 Gradient 0.00026491  HoF 15.01 kcal
 C  -3.62335070   0.60819039  -1.69127172
 C  -2.45341764   0.97077513  -1.02185163
 C  -1.92148957   0.17216439  -0.00222737
 C  -2.61378587  -1.01097440   0.35732830
 C  -3.78833392  -1.37171231  -0.33146362
 C  -4.29263295  -0.57202877  -1.35095710
 H  -4.01803764   1.25492959  -2.47915150
 H  -1.95790836   1.90869410  -1.28978634
 C  -0.70019940   0.59980801   0.77976395
 C  -2.12172470  -1.83114134   1.44893356
 H  -4.30773142  -2.29080155  -0.04277781
 H  -5.20801724  -0.85822894  -1.87451078
 C  -1.01413261  -1.52926238   2.16809061
 C  -0.17910883  -0.36808572   1.85152357
 H  -2.69301040  -2.73698815   1.68383120
 H  -0.65733183  -2.17593289   2.97423110
 C   0.49868224   1.16080696  -0.03164588
 C   1.51566070   0.14404467  -0.50885285
 C   1.06643420   2.39402866   0.70487042
 C   1.12885583  -1.11919793  -0.96491441
 C   2.88670014   0.49359693  -0.55335189
 C   2.48367382   2.68788137   0.50641551
 C   2.07336372  -2.03241217  -1.44059793
 H   0.07254868  -1.40098996  -0.94436876
 C   3.82745033  -0.43185899  -1.04282103
 C   3.31910748   1.78999077  -0.06843860
 H   2.84745560   3.63364171   0.91583780
 C   3.42823886  -1.69009857  -1.48096771
 H   1.74677118  -3.01820930  -1.78176746
 H   4.88440979  -0.14901483  -1.06427225
 H   4.38796416   2.01892004  -0.15029796
 H   4.16750984  -2.40416770  -1.85194038
 O   0.32710729   3.11752007   1.36284336
 O   0.89041579  -0.15676458   2.40924091
 H   0.08388664   1.61942661  -0.95392993
 H  -1.01329965   1.49756993   1.36943402
 36
 Energy -920.108220588 Gradient 0.00024108  HoF 14.89 kcal
 C  -3.60104646   0.57724453  -1.72107070
 C  -2.43673754   0.94895223  -1.04682076
 C  -1.91744008   0.16847817  -0.00682927
 C  -2.61714817  -1.00600316   0.36747348
 C  -3.78652439  -1.37542806  -0.32537465
 C  -4.27806464  -0.59375652  -1.36487198
 H  -3.98498793   1.20969047  -2.52567898
 H  -1.93522703   1.87931831  -1.32914189
 C  -0.70198905   0.60430353   0.77966880
 C  -2.13658673  -1.81003596   1.47602672
 H  -4.31156050  -2.28743715  -0.02472397
 H  -5.18912865  -0.88696999  -1.89206085
 C  -1.02912544  -1.50490495   2.19398867
 C  -0.18333756  -0.35708027   1.85855064
 H  -2.71538758  -2.70770184   1.72351822
 H  -0.67910900  -2.14166375   3.01088344
 C   0.49963214   1.16623018  -0.02467793
 C   1.51115340   0.14856085  -0.51141049
 C   1.07397174   2.38824294   0.72495273
 C   1.11886797  -1.11089240  -0.97318139
 C   2.88297307   0.49476454  -0.56017756
 C   2.49176762   2.67888172   0.52434563
 C   2.05853471  -2.02290838  -1.46068982
 H   0.06207114  -1.39046176  -0.94869970
 C   3.81859815  -0.42910396  -1.06218105
 C   3.32155841   1.78517023  -0.06489502
 H   2.86042045   3.61898307   0.94240524
 C   3.41381070  -1.68310257  -1.50741744
 H   1.72768801  -3.00572246  -1.80641394
 H   4.87612592  -0.14871497  -1.08737981
 H   4.39061277   2.01195188  -0.14999897
 H   4.14918397  -2.39600730  -1.88826960
 O   0.34004713   3.10866834   1.39219989
 O   0.89134127  -0.14997225   2.40787241
 H   0.08917075   1.63761269  -0.94245172
 H  -1.02083585   1.50177026   1.36722684
 36
 Energy -920.1083768598 Gradient 0.00021605  HoF 14.80 kcal
 C  -3.57830996   0.54569746  -1.74993333
 C  -2.41942619   0.92635357  -1.07133405
 C  -1.91328276   0.16465524  -0.01111955
 C  -2.62117610  -1.00022490   0.37851023
 C  -3.78553043  -1.37818722  -0.31816732
 C  -4.26375167  -0.61527907  -1.37754875
 H  -3.95113530   1.16331507  -2.57112014
 H  -1.91118712   1.84837842  -1.36826537
 C  -0.70317309   0.60837102   0.77921607
 C  -2.15229085  -1.78770644   1.50368257
 H  -4.31677151  -2.28245187  -0.00524679
 H  -5.17058744  -0.91542636  -1.90810473
 C  -1.04424734  -1.48005265   2.21963738
 C  -0.18702734  -0.34676113   1.86488180
 H  -2.73915577  -2.67639339   1.76420950
 H  -0.70102196  -2.10671105   3.04713567
 C   0.50083559   1.17167885  -0.01848066
 C   1.50694381   0.15341700  -0.51455436
 C   1.08126801   2.38284979   0.74401410
 C   1.10907396  -1.10164244  -0.98347778
 C   2.87966106   0.49581661  -0.56589358
 C   2.49996217   2.66963857   0.54334227
 C   2.04391796  -2.01241646  -1.48249397
 H   0.05169667  -1.37857068  -0.95614461
 C   3.81021177  -0.42650019  -1.08001153
 C   3.32435732   1.77971713  -0.05914150
 H   2.87358566   3.60365599   0.97050478
 C   3.39974924  -1.67564141  -1.53375093
 H   1.70877861  -2.99172735  -1.83390275
 H   4.86847305  -0.14907394  -1.10760705
 H   4.39386826   2.00377681  -0.14582888
 H   4.13127084  -2.38731314  -1.92420365
 O   0.35058673   3.09927627   1.41908099
 O   0.89305598  -0.14505223   2.40546397
 H   0.09438025   1.65531618  -0.93165663
 H  -1.02781738   1.50537518   1.36481657
 36
 Energy -920.1085169111 Gradient 0.00018931  HoF 14.71 kcal
 C  -3.55543851   0.51339699  -1.77803306
 C  -2.40153153   0.90265450  -1.09578241
 C  -1.90910372   0.16048590  -0.01545868
 C  -2.62587775  -0.99385049   0.38982095
 C  -3.78562062  -1.38001997  -0.30991932
 C  -4.25019867  -0.63642027  -1.38892369
 H  -3.91666158   1.11546536  -2.61578356
 H  -1.88571723   1.81531316  -1.40781968
 C  -0.70426008   0.61199988   0.77839001
 C  -2.16868738  -1.76460709   1.53121607
 H  -4.32359748  -2.27585504   0.01547158
 H  -5.15314875  -0.94323246  -1.92227459
 C  -1.05961002  -1.45502932   2.24470507
 C  -0.19081155  -0.33692494   1.87077154
 H  -2.76393076  -2.64373956   1.80477448
 H  -0.72308168  -2.07153293   3.08248914
 C   0.50203445   1.17666131  -0.01286386
 C   1.50321203   0.15830857  -0.51827970
 C   1.08772669   2.37691908   0.76251063
 C   1.10017839  -1.09181381  -0.99589845
 C   2.87690611   0.49682612  -0.57033819
 C   2.50764833   2.65954982   0.56384968
 C   2.03059712  -2.00080936  -1.50626299
 H   0.04213202  -1.36601374  -0.96736825
 C   3.80286443  -0.42341779  -1.09624622
 C   3.32730966   1.77371740  -0.05097232
 H   2.88571980   3.58728324   1.00071010
 C   3.38709436  -1.66711847  -1.56008825
 H   1.69144267  -2.97618538  -1.86475955
 H   4.86187989  -0.14899380  -1.12476976
 H   4.39738966   1.99495596  -0.13788433
 H   4.11512945  -2.37717140  -1.95990578
 O   0.35988284   3.09033087   1.44379585
 O   0.89454561  -0.14108853   2.40285785
 H   0.09925978   1.67229746  -0.92118776
 H  -1.03486387   1.50854505   1.36182346
 36
 Energy -920.1086260387 Gradient 0.00016300  HoF 14.64 kcal
 C  -3.53295680   0.47965707  -1.80505072
 C  -2.38356958   0.87741977  -1.12003730
 C  -1.90501225   0.15560581  -0.01988244
 C  -2.63113387  -0.98734378   0.40157984
 C  -3.78702359  -1.38127983  -0.30009987
 C  -4.23781983  -0.65783168  -1.39844213
 H  -3.88247217   1.06549064  -2.65911923
 H  -1.85968894   1.77985864  -1.44766644
 C  -0.70520762   0.61500805   0.77702094
 C  -2.18535244  -1.74086910   1.55885729
 H  -4.33230711  -2.26777626   0.03840972
 H  -5.13741622  -0.97098931  -1.93377251
 C  -1.07456599  -1.42997586   2.26908206
 C  -0.19443058  -0.32753677   1.87614890
 H  -2.78926146  -2.60974780   1.84575492
 H  -0.74457292  -2.03612780   3.11693563
 C   0.50313676   1.18163096  -0.00782709
 C   1.49991392   0.16349631  -0.52232564
 C   1.09364567   2.37150126   0.77969393
 C   1.09198182  -1.08110184  -1.01017650
 C   2.87470185   0.49782394  -0.57362008
 C   2.51510138   2.64932057   0.58470714
 C   2.01830918  -1.98801247  -1.53163394
 H   0.03323140  -1.35235164  -0.98171197
 C   3.79640984  -0.42008453  -1.11094635
 C   3.33059792   1.76729369  -0.04096853
 H   2.89727333   3.57059670   1.03155743
 C   3.37557051  -1.65775070  -1.58629710
 H   1.67523233  -2.95890812  -1.89839539
 H   4.85626157  -0.14883905  -1.13914638
 H   4.40145949   1.98524755  -0.12652076
 H   4.10035494  -2.36592744  -1.99524487
 O   0.36830122   3.08217693   1.46650310
 O   0.89600348  -0.13767908   2.39984808
 H   0.10351873   1.68796225  -0.91162001
 H  -1.04190524   1.51098595   1.35832155
 36
 Energy -920.1087133361 Gradient 0.00013416  HoF 14.59 kcal
 C  -3.51118424   0.44718916  -1.83007412
 C  -2.36487419   0.85185780  -1.14374122
 C  -1.90093483   0.15045423  -0.02437220
 C  -2.63736182  -0.97978851   0.41357965
 C  -3.79013961  -1.38045077  -0.28926039
 C  -4.22716616  -0.67683451  -1.40592361
 H  -3.84889178   1.01670343  -2.69980579
 H  -1.83172559   1.74282402  -1.48704010
 C  -0.70560308   0.61732513   0.77483398
 C  -2.20319371  -1.71560453   1.58649488
 H  -4.34344794  -2.25684892   0.06227831
 H  -5.12418075  -0.99534370  -1.94241441
 C  -1.09042252  -1.40404603   2.29331409
 C  -0.19775861  -0.31899285   1.88066458
 H  -2.81644607  -2.57321786   1.88710918
 H  -0.76732042  -1.99954482   3.15129161
 C   0.50462551   1.18578307  -0.00400580
 C   1.49733886   0.16847404  -0.52735845
 C   1.09921357   2.36496630   0.79655896
 C   1.08472280  -1.07003637  -1.02664535
 C   2.87332951   0.49831880  -0.57609943
 C   2.52234197   2.63801782   0.60648023
 C   2.00725839  -1.97462194  -1.55866670
 H   0.02514821  -1.33804506  -0.99962009
 C   3.79116553  -0.41704877  -1.12426517
 C   3.33428206   1.75995349  -0.02930504
 H   2.90823053   3.55263986   1.06369899
 C   3.36545862  -1.64813838  -1.61230335
 H   1.66042774  -2.94064513  -1.93472235
 H   4.85193804  -0.14926091  -1.15074431
 H   4.40600280   1.97458895  -0.11250225
 H   4.08728080  -2.35427712  -2.02994724
 O   0.37555781   3.07293071   1.48794609
 O   0.89792766  -0.13622146   2.39575188
 H   0.10845338   1.70403434  -0.90247146
 H  -1.04814374   1.51272053   1.35403786
 36
 Energy -920.1088149522 Gradient 0.00010763  HoF 14.52 kcal
 C  -3.48988915   0.41395950  -1.85459451
 C  -2.34720258   0.82619872  -1.16673470
 C  -1.89714388   0.14615145  -0.02861422
 C  -2.64443150  -0.97080900   0.42587215
 C  -3.79471430  -1.37775129  -0.27733610
 C  -4.21771736  -0.69525025  -1.41232821
 H  -3.81551560   0.96638526  -2.73981805
 H  -1.80457636   1.70507678  -1.52575152
 C  -0.70588004   0.61942108   0.77272036
 C  -2.22208146  -1.68891398   1.61389155
 H  -4.35656009  -2.24307545   0.08778367
 H  -5.11237922  -1.01910595  -1.94954541
 C  -1.10665559  -1.37799635   2.31675338
 C  -0.20123974  -0.31135387   1.88465082
 H  -2.84527407  -2.53436149   1.92816084
 H  -0.79036524  -1.96298060   3.18439702
 C   0.50618195   1.18955917  -0.00047811
 C   1.49519994   0.17319380  -0.53279509
 C   1.10481396   2.35818071   0.81264231
 C   1.07848806  -1.05896564  -1.04426858
 C   2.87246968   0.49853232  -0.57803574
 C   2.52973465   2.62596553   0.62864088
 C   1.99775628  -1.96087496  -1.58652255
 H   0.01814347  -1.32389840  -1.01962000
 C   3.78692420  -0.41397335  -1.13647231
 C   3.33837487   1.75191314  -0.01668683
 H   2.91907598   3.53368413   1.09656397
 C   3.35689858  -1.63818354  -1.63788738
 H   1.64746052  -2.92171205  -1.97247809
 H   4.84861728  -0.14957657  -1.16033175
 H   4.41106803   1.96285439  -0.09666988
 H   4.07613714  -2.34202331  -2.06377577
 O   0.38277714   3.06386660   1.50811964
 O   0.89987014  -0.13685150   2.39080655
 H   0.11290991   1.71909043  -0.89360852
 H  -1.05332454   1.51425285   1.35038208
 36
 Energy -920.1088655055 Gradient 0.00008646  HoF 14.49 kcal
 C  -3.46879265   0.37906664  -1.87800941
 C  -2.32923189   0.79869777  -1.18930941
 C  -1.89364330   0.14085362  -0.03267982
 C  -2.65187638  -0.96194452   0.43856974
 C  -3.79966597  -1.37541932  -0.26475451
 C  -4.20857760  -0.71470976  -1.41767508
 H  -3.78221854   0.91352162  -2.77852818
 H  -1.77671789   1.66467273  -1.56396021
 C  -0.70625589   0.62115212   0.77004871
 C  -2.24082005  -1.66194438   1.64127443
 H  -4.37011487  -2.22926754   0.11381890
 H  -5.10095357  -1.04403982  -1.95535103
 C  -1.12225694  -1.35191226   2.33950413
 C  -0.20479913  -0.30352986   1.88848922
 H  -2.87369442  -2.49488160   1.96925146
 H  -0.81246292  -1.92616264   3.21660688
 C   0.50767513   1.19296268   0.00239062
 C   1.49362270   0.17798136  -0.53814378
 C   1.10934077   2.35188956   0.82729747
 C   1.07328522  -1.04757617  -1.06252359
 C   2.87208432   0.49910804  -0.57910978
 C   2.53615391   2.61441844   0.65044971
 C   1.98976605  -1.94632052  -1.61468414
 H   0.01220465  -1.30956074  -1.04087127
 C   3.78367431  -0.41011065  -1.14748158
 C   3.34223387   1.74426912  -0.00319814
 H   2.92839319   3.51537082   1.12892654
 C   3.34984248  -1.62719056  -1.66281570
 H   1.63646956  -2.90182200  -2.01107693
 H   4.84623469  -0.14891770  -1.16806724
 H   4.41591682   1.95162655  -0.07916875
 H   4.06688481  -2.32837102  -2.09676653
 O   0.38799829   3.05551418   1.52560888
 O   0.90122037  -0.13692588   2.38639181
 H   0.11697743   1.73257465  -0.88582461
 H  -1.05906811   1.51577865   1.34516860
 36
 Energy -920.108908546 Gradient 0.00005837  HoF 14.46 kcal
 C  -3.44846508   0.34470138  -1.90001855
 C  -2.31096338   0.77025244  -1.21144033
 C  -1.89011811   0.13474454  -0.03702528
 C  -2.66017073  -0.95282810   0.45083524
 C  -3.80646616  -1.37137141  -0.25177375
 C  -4.20136529  -0.73216289  -1.42159718
 H  -3.74968371   0.86119108  -2.81507141
 H  -1.74751360   1.62194172  -1.60197644
 C  -0.70629409   0.62138812   0.76688050
 C  -2.26026527  -1.63475974   1.66759726
 H  -4.38627106  -2.21277655   0.14018051
 H  -5.09236604  -1.06569006  -1.95897022
 C  -1.13828101  -1.32652746   2.36113126
 C  -0.20832687  -0.29741625   1.89160022
 H  -2.90324356  -2.45436937   2.00914350
 H  -0.83513566  -1.89013969   3.24738391
 C   0.50909613   1.19556433   0.00466097
 C   1.49304038   0.18274952  -0.54363527
 C   1.11267311   2.34543409   0.84097088
 C   1.07019271  -1.03630750  -1.08111238
 C   2.87251307   0.50041404  -0.57950201
 C   2.54110215   2.60380157   0.67147459
 C   1.98479621  -1.93132759  -1.64238893
 H   0.00850726  -1.29574183  -1.06318549
 C   3.78219633  -0.40499748  -1.15692583
 C   3.34564791   1.73776518   0.01056821
 H   2.93530992   3.49841177   1.16012956
 C   3.34565562  -1.61508182  -1.68626664
 H   1.62932154  -2.88153191  -2.04938359
 H   4.84547303  -0.14647108  -1.17360195
 H   4.42020823   1.94215596  -0.06088396
 H   4.06123684  -2.31315113  -2.12755694
 O   0.39138573   3.04626936   1.54226128
 O   0.90236344  -0.13924587   2.38161969
 H   0.12068365   1.74468202  -0.87872290
 H  -1.06439957   1.51541536   1.34010905
 36
 Energy -920.1089185052 Gradient 0.00003472  HoF 14.46 kcal
 C  -3.42875038   0.30996031  -1.92201615
 C  -2.29259956   0.74038838  -1.23411759
 C  -1.88694223   0.12752514  -0.04248143
 C  -2.67017698  -0.94297234   0.46252082
 C  -3.81577907  -1.36531324  -0.23881346
 C  -4.19604844  -0.74824737  -1.42527198
 H  -3.71738158   0.80801872  -2.85123331
 H  -1.71751702   1.57681611  -1.64015769
 C  -0.70633441   0.61979701   0.76247965
 C  -2.28245498  -1.60587453   1.69361085
 H  -4.40612471  -2.19279535   0.16680942
 H  -5.08626892  -1.08507358  -1.96186885
 C  -1.15689977  -1.30048457   2.38258679
 C  -0.21303272  -0.29301341   1.89402140
 H  -2.93667985  -2.41051737   2.04907702
 H  -0.86126806  -1.85287703   3.27837023
 C   0.51077664   1.19616530   0.00599493
 C   1.49469688   0.18638866  -0.54792572
 C   1.11387788   2.33932812   0.85208125
 C   1.07167367  -1.02729654  -1.09740531
 C   2.87468376   0.50275317  -0.57837812
 C   2.54369753   2.59494777   0.69110657
 C   1.98619987  -1.91747781  -1.66649185
 H   0.00984993  -1.28616803  -1.08320627
 C   3.78428398  -0.39779823  -1.16346694
 C   3.34853419   1.73347699   0.02470645
 H   2.93801155   3.48444063   1.18893430
 C   3.34734354  -1.60195219  -1.70582119
 H   1.63035741  -2.86330946  -2.08325840
 H   4.84784041  -0.14017552  -1.17592861
 H   4.42369796   1.93637791  -0.04171683
 H   4.06283400  -2.29609173  -2.15342567
 O   0.39105858   3.03825816   1.55379647
 O   0.90227367  -0.14475156   2.37633340
 H   0.12452992   1.75270378  -0.87371912
 H  -1.06970161   1.51352910   1.33336979
