 37
 Energy -920.4718252327 Gradient 0.00003786  HoF 155.23 kcal
 C   2.38123210  -1.72701585   0.94883132
 C   1.43486742  -1.01559917   0.20281410
 C   0.13521553  -1.50014304   0.04776841
 C  -0.19350170  -2.75051066   0.64169761
 C   0.77532345  -3.45894381   1.38544071
 C   2.05530474  -2.94862189   1.54559479
 H   3.38905923  -1.31906361   1.05778577
 H   1.73135201  -0.07378584  -0.25873826
 C  -0.90094567  -0.75864546  -0.79231017
 C  -1.50261800  -3.30576115   0.47574485
 H   0.50032687  -4.41836909   1.83209543
 H   2.80131645  -3.49819598   2.12341996
 C  -2.50621086  -2.66442353  -0.19838950
 C  -2.27149074  -1.38964259  -0.74906339
 H  -1.70187038  -4.28800493   0.91578608
 H  -3.50364699  -3.09456045  -0.30513691
 C  -1.04579752   0.76341836  -0.45362546
 C   0.11340259   1.69573102  -0.73452236
 C  -1.65623019   0.79419646   0.95894462
 C   0.77617761   1.70490184  -1.96348598
 C   0.45877211   2.65811949   0.24574598
 C  -1.25702531   1.85465659   1.85287416
 C   1.79647936   2.62660290  -2.21677698
 H   0.50899989   0.98441508  -2.74291707
 C   1.48701575   3.58217072  -0.02468459
 C  -0.25146562   2.70368153   1.50771081
 H  -1.75103147   1.90689113   2.82529500
 C   2.15630678   3.56425122  -1.24399337
 H   2.30883364   2.61364726  -3.18166968
 H   1.74948767   4.32219540   0.73659233
 H   0.05916699   3.47419466   2.22179139
 H   2.95202991   4.28517105  -1.44385482
 O  -2.46807754  -0.09054944   1.24256102
 O  -3.26472200  -0.89606478  -1.47359051
 H  -1.86611108   1.17454013  -1.08545660
 H  -0.58628656  -0.84406210  -1.85451941
 H  -3.04575441  -0.01897685  -1.85338779
 37
 Energy -920.4718075726 Gradient 0.00006619  HoF 155.25 kcal
 C   2.37253080  -1.73188913   0.97851937
 C   1.42860392  -1.01333187   0.23615140
 C   0.13491242  -1.50513460   0.05688128
 C  -0.19107914  -2.76781965   0.62615082
 C   0.77595202  -3.48412209   1.36474186
 C   2.05065451  -2.96812825   1.54670933
 H   3.37545000  -1.31760758   1.10734391
 H   1.72209961  -0.05981376  -0.20285708
 C  -0.89736149  -0.75908564  -0.78407065
 C  -1.49806240  -3.32336487   0.44762956
 H   0.50313961  -4.45313802   1.79155879
 H   2.79518628  -3.52342146   2.12095909
 C  -2.50287087  -2.67106129  -0.21437667
 C  -2.26835752  -1.38880834  -0.74680457
 H  -1.69618905  -4.31328513   0.87066443
 H  -3.50031013  -3.09971478  -0.32685219
 C  -1.03906651   0.76203814  -0.44631197
 C   0.11754861   1.69600353  -0.73341630
 C  -1.64792048   0.79730285   0.96726473
 C   0.78999670   1.69104034  -1.95712197
 C   0.44768700   2.67643673   0.23442787
 C  -1.26308281   1.87436886   1.84792314
 C   1.80343857   2.61825149  -2.21776014
 H   0.53595345   0.95550209  -2.72676334
 C   1.46855701   3.60630027  -0.04393732
 C  -0.26808975   2.73174310   1.49287138
 H  -1.75896498   1.93301135   2.81903683
 C   2.14641742   3.57562275  -1.25824363
 H   2.32362060   2.59399782  -3.17823507
 H   1.71897903   4.36053581   0.70738266
 H   0.03083982   3.51608076   2.19683583
 H   2.93633800   4.30117413  -1.46424365
 O  -2.44827452  -0.09434487   1.26067095
 O  -3.26335213  -0.88417842  -1.46095652
 H  -1.86068251   1.17465795  -1.07598918
 H  -0.58027836  -0.84572551  -1.84573367
 H  -3.04502137  -0.00144487  -1.82802946
 37
 Energy -920.4717689013 Gradient 0.00009379  HoF 155.27 kcal
 C   2.36131995  -1.73486652   1.00891870
 C   1.41971838  -1.00949277   0.27017262
 C   0.13299834  -1.50907963   0.06511692
 C  -0.18911506  -2.78461399   0.60773702
 C   0.77636449  -3.50843149   1.34119838
 C   2.04469528  -2.98595701   1.54688334
 H   3.35848012  -1.31393501   1.15906545
 H   1.70956059  -0.04427346  -0.14512623
 C  -0.89559981  -0.75798518  -0.77577555
 C  -1.49303134  -3.34134631   0.41459121
 H   0.50663524  -4.48743380   1.74666017
 H   2.78789459  -3.54657557   2.11766623
 C  -2.49941733  -2.67819340  -0.23475920
 C  -2.26633921  -1.38762607  -0.74612009
 H  -1.68932828  -4.33946605   0.81880699
 H  -3.49634923  -3.10621929  -0.35407007
 C  -1.03366111   0.76164994  -0.43679771
 C   0.12044408   1.69658518  -0.73176914
 C  -1.63716694   0.80007725   0.97950086
 C   0.79869377   1.67898888  -1.95210322
 C   0.43956413   2.69254347   0.22405296
 C  -1.26365043   1.89241519   1.84674948
 C   1.80630304   2.61004186  -2.22144597
 H   0.55403701   0.93066353  -2.71232037
 C   1.45408347   3.62652106  -0.06352324
 C  -0.27876292   2.75681028   1.48071997
 H  -1.75902592   1.95682214   2.81779061
 C   2.13713536   3.58409106  -1.27459339
 H   2.33141011   2.57558449  -3.17892210
 H   1.69590429   4.39288348   0.67829104
 H   0.01120627   3.55321357   2.17482669
 H   2.92217032   4.31289710  -1.48765812
 O  -2.42484389  -0.09851819   1.28420262
 O  -3.26432076  -0.87031564  -1.44650151
 H  -1.85790968   1.17678512  -1.06183164
 H  -0.57538907  -0.84417532  -1.83683066
 H  -3.04804691   0.01970538  -1.79698171
 37
 Energy -920.4717142265 Gradient 0.00012396  HoF 155.30 kcal
 C   2.34843023  -1.73574893   1.04128741
 C   1.40894969  -1.00400987   0.30607022
 C   0.13024684  -1.51183709   0.07385732
 C  -0.18677435  -2.80039152   0.58850114
 C   0.77749806  -3.53128875   1.31673661
 C   2.03845906  -3.00173634   1.54754045
 H   3.33891627  -1.30772577   1.21403038
 H   1.69407938  -0.02713033  -0.08456538
 C  -0.89491050  -0.75615130  -0.76698155
 C  -1.48703916  -3.35890064   0.37999242
 H   0.51184593  -4.52039198   1.69973174
 H   2.78053629  -3.56728134   2.11489053
 C  -2.49551681  -2.68555583  -0.25636912
 C  -2.26477917  -1.38672373  -0.74594814
 H  -1.68085224  -4.36515949   0.76478263
 H  -3.49168798  -3.11339269  -0.38257731
 C  -1.02968130   0.76204126  -0.42715070
 C   0.12262154   1.69674769  -0.73079645
 C  -1.62692305   0.80388129   0.99244728
 C   0.80610289   1.66615704  -1.94793503
 C   0.43286887   2.70680388   0.21320424
 C  -1.26309531   1.91076143   1.84601040
 C   1.80937207   2.59937467  -2.22589839
 H   0.56928328   0.90619486  -2.69897640
 C   1.44251006   3.64316345  -0.08350598
 C  -0.28727258   2.78046089   1.46843816
 H  -1.75730399   1.98162786   2.81720963
 C   2.13017718   3.58862862  -1.29150639
 H   2.33895411   2.55453368  -3.18046771
 H   1.67737013   4.42055394   0.64898249
 H  -0.00480077   3.58813048   2.15255367
 H   2.91151808   4.31930962  -1.51159682
 O  -2.40276032  -0.10035882   1.30866028
 O  -3.26615284  -0.85687590  -1.43138093
 H  -1.85658715   1.17985896  -1.04730790
 H  -0.57114789  -0.84158378  -1.82736060
 H  -3.05246265   0.04079514  -1.76371210
 37
 Energy -920.471624897 Gradient 0.00016277  HoF 155.36 kcal
 C   2.33397260  -1.73291161   1.07572896
 C   1.39591325  -0.99569792   0.34416101
 C   0.12695496  -1.51326619   0.08265814
 C  -0.18278817  -2.81528374   0.56734976
 C   0.78117456  -3.55241476   1.28992615
 C   2.03313986  -3.01436123   1.54776422
 H   3.31634230  -1.29683728   1.27286835
 H   1.67453774  -0.00671444  -0.01991809
 C  -0.89530631  -0.75402938  -0.75814054
 C  -1.47859564  -3.37662840   0.34268934
 H   0.52142842  -4.55206512   1.64882582
 H   2.77477266  -3.58415385   2.11142647
 C  -2.49036883  -2.69395312  -0.27935416
 C  -2.26391778  -1.38654608  -0.74610891
 H  -1.66845991  -4.39142629   0.70649380
 H  -3.48510555  -3.12296177  -0.41275330
 C  -1.02697174   0.76260137  -0.41772620
 C   0.12379322   1.69682174  -0.72945819
 C  -1.61816522   0.80849787   1.00492778
 C   0.81175081   1.65359236  -1.94360136
 C   0.42713042   2.71936528   0.20345676
 C  -1.26235413   1.92853709   1.84551958
 C   1.81223324   2.58729367  -2.22978447
 H   0.58094364   0.88335502  -2.68593257
 C   1.43370823   3.65627017  -0.10186833
 C  -0.29453321   2.80243154   1.45731535
 H  -1.75546199   2.00567498   2.81682908
 C   2.12549662   3.58965394  -1.30694370
 H   2.34561377   2.53233426  -3.18170323
 H   1.66335513   4.44337602   0.62189262
 H  -0.01840911   3.62007771   2.13211779
 H   2.90456520   4.32077892  -1.53352322
 O  -2.38335190  -0.10004228   1.33264629
 O  -3.26899429  -0.84577913  -1.41689894
 H  -1.85639442   1.18253270  -1.03351663
 H  -0.56813775  -0.83918446  -1.81784534
 H  -3.05890394   0.05938263  -1.73097516
 37
 Energy -920.4715120527 Gradient 0.00020046  HoF 155.43 kcal
 C   2.31879758  -1.72717238   1.11038159
 C   1.38124927  -0.98490190   0.38320539
 C   0.12313353  -1.51247010   0.09183696
 C  -0.17725903  -2.82807282   0.54523850
 C   0.78734680  -3.57080167   1.26144978
 C   2.02930293  -3.02381246   1.54691408
 H   3.29207414  -1.28271464   1.33242702
 H   1.65184895   0.01603317   0.04665203
 C  -0.89713448  -0.75058742  -0.74879948
 C  -1.46762458  -3.39369445   0.30361793
 H   0.53505896  -4.58102751   1.59515426
 H   2.77118867  -3.59741426   2.10634068
 C  -2.48361674  -2.70322410  -0.30381400
 C  -2.26353698  -1.38680926  -0.74609071
 H  -1.65202640  -4.41701341   0.64576213
 H  -3.47636124  -3.13444037  -0.44478075
 C  -1.02720654   0.76453118  -0.40879617
 C   0.12308169   1.69675705  -0.72897053
 C  -1.61151755   0.81393541   1.01748443
 C   0.81530107   1.64076273  -1.94014093
 C   0.42202876   2.72970391   0.19384298
 C  -1.26176520   1.94558836   1.84567350
 C   1.81550255   2.57266916  -2.23310170
 H   0.58864138   0.86201836  -2.67476980
 C   1.42763427   3.66515204  -0.11874466
 C  -0.30046595   2.82188995   1.44678156
 H  -1.75280480   2.02902858   2.81754271
 C   2.12360583   3.58610858  -1.32073182
 H   2.35277528   2.50748701  -3.18217784
 H   1.65393373   4.46039617   0.59709311
 H  -0.02864440   3.64808435   2.11287589
 H   2.90231505   4.31588033  -1.55284352
 O  -2.36585392  -0.09902240   1.35615329
 O  -3.27324608  -0.83604899  -1.40091407
 H  -1.85880971   1.18634849  -1.02066996
 H  -0.56618464  -0.83536981  -1.80774035
 H  -3.06907099   0.07796553  -1.69282402
 37
 Energy -920.4713753895 Gradient 0.00026028  HoF 155.52 kcal
 C   2.30219495  -1.71739319   1.14427631
 C   1.36415278  -0.97224621   0.42075158
 C   0.11839654  -1.51118363   0.09952868
 C  -0.17029738  -2.83977728   0.52189844
 C   0.79631104  -3.58603406   1.23200185
 C   2.02668691  -3.02846451   1.54550008
 H   3.26501076  -1.26357480   1.39155617
 H   1.62470145   0.04005372   0.11143192
 C  -0.90102181  -0.74767557  -0.74000356
 C  -1.45474477  -3.41048639   0.26406275
 H   0.55365737  -4.60650748   1.54075306
 H   2.76969776  -3.60422867   2.10118597
 C  -2.47646034  -2.71360283  -0.32751132
 C  -2.26500986  -1.38831320  -0.74550521
 H  -1.63219843  -4.44217753   0.58413258
 H  -3.46665636  -3.14844279  -0.47518361
 C  -1.02807549   0.76605418  -0.40001105
 C   0.12246905   1.69577638  -0.72762286
 C  -1.60573599   0.82047028   1.02947120
 C   0.81841278   1.62684511  -1.93584813
 C   0.41880460   2.73822208   0.18549391
 C  -1.26061755   1.96294372   1.84572608
 C   1.81917876   2.55579442  -2.23596825
 H   0.59448087   0.84015374  -2.66273752
 C   1.42479342   3.67071951  -0.13454993
 C  -0.30447043   2.84044834   1.43733092
 H  -1.75031921   2.05291646   2.81772556
 C   2.12409213   3.57917438  -1.33378274
 H   2.35944218   2.48028122  -3.18256611
 H   1.64926132   4.47335151   0.57359295
 H  -0.03606092   3.67439901   2.09510009
 H   2.90322044   4.30671083  -1.57143260
 O  -2.35148488  -0.09476089   1.37913513
 O  -3.28040813  -0.82947546  -1.38386476
 H  -1.86160612   1.19004330  -1.00809505
 H  -0.56747033  -0.83205153  -1.79855089
 H  -3.08275726   0.09241139  -1.65506534
 37
 Energy -920.4712909653 Gradient 0.00027613  HoF 155.57 kcal
 C   2.28622117  -1.70355608   1.17764167
 C   1.34596705  -0.95637137   0.45887189
 C   0.11359311  -1.50752984   0.10818549
 C  -0.16056687  -2.84871626   0.49960186
 C   0.80967412  -3.59726945   1.20255327
 C   2.02764396  -3.02854643   1.54305104
 H   3.23778060  -1.24003448   1.44935297
 H   1.59493572   0.06659523   0.17646430
 C  -0.90648041  -0.74511108  -0.73085017
 C  -1.43804361  -3.42627673   0.22535208
 H   0.57863313  -4.62774093   1.48596417
 H   2.77322724  -3.60566627   2.09385167
 C  -2.46691619  -2.72539919  -0.35041820
 C  -2.26701546  -1.39141011  -0.74438373
 H  -1.60669305  -4.46608270   0.52320732
 H  -3.45358055  -3.16588437  -0.50498547
 C  -1.03021447   0.76592917  -0.39221975
 C   0.11890217   1.69490531  -0.72659449
 C  -1.60275879   0.82858609   1.04014221
 C   0.81614476   1.61379941  -1.93288938
 C   0.41604152   2.74470824   0.17803192
 C  -1.26046382   1.98071716   1.84541436
 C   1.82021290   2.53666803  -2.24003216
 H   0.59141970   0.82050545  -2.65241023
 C   1.42550819   3.67094664  -0.14889760
 C  -0.30731694   2.85743359   1.42881681
 H  -1.74941977   2.07748455   2.81715334
 C   2.12696880   3.56647707  -1.34593251
 H   2.36196058   2.45092840  -3.18489890
 H   1.65166574   4.47887815   0.55265517
 H  -0.04037201   3.69770448   2.07904103
 H   2.90930885   4.28907786  -1.58805335
 O  -2.34123569  -0.08769571   1.40089974
 O  -3.28850906  -0.82719514  -1.36711719
 H  -1.86653397   1.19043356  -0.99686782
 H  -0.57079183  -0.82929421  -1.78874182
 H  -3.09991598   0.10250951  -1.61821021
 37
 Energy -920.471008177 Gradient 0.00031721  HoF 155.75 kcal
 C   2.27124720  -1.68996119   1.21032280
 C   1.32814308  -0.94015161   0.49812550
 C   0.10932385  -1.50171525   0.11890260
 C  -0.14976933  -2.85520723   0.47756480
 C   0.82454080  -3.60639135   1.17227640
 C   2.02999051  -3.02781465   1.53931223
 H   3.21147415  -1.21815025   1.50610229
 H   1.56418470   0.09331224   0.24395663
 C  -0.91149856  -0.73954833  -0.71930092
 C  -1.41940355  -3.44059140   0.18628610
 H   0.60566732  -4.64633398   1.42955393
 H   2.77854537  -3.60664662   2.08423182
 C  -2.45546339  -2.73741141  -0.37472765
 C  -2.26734509  -1.39485584  -0.74291954
 H  -1.57798961  -4.48813450   0.46180084
 H  -3.43819346  -3.18384093  -0.53717703
 C  -1.03973474   0.77197145  -0.38468713
 C   0.11266950   1.69401526  -0.72859646
 C  -1.60411571   0.83755934   1.05130984
 C   0.81157795   1.60065129  -1.93336738
 C   0.41410804   2.74788594   0.16943763
 C  -1.26171933   1.99772439   1.84526631
 C   1.82181405   2.51571738  -2.24384123
 H   0.58359976   0.80525647  -2.64937264
 C   1.42936581   3.66644755  -0.16123692
 C  -0.30917321   2.87093058   1.41973899
 H  -1.74752909   2.10211991   2.81784722
 C   2.13291641   3.54954234  -1.35590481
 H   2.36506914   2.42070012  -3.18695062
 H   1.65873315   4.47770276   0.53542502
 H  -0.04073385   3.71599504   2.06318455
 H   2.92014660   4.26575124  -1.60115075
 O  -2.33498072  -0.07995327   1.42236575
 O  -3.29554751  -0.82543449  -1.34898750
 H  -1.87688718   1.19600714  -0.98816312
 H  -0.57090323  -0.82429759  -1.77636427
 H  -3.11556805   0.11235365  -1.57480952
 37
 Energy -920.4707721328 Gradient 0.00035454  HoF 155.90 kcal
 C   2.25453389  -1.67635746   1.24178189
 C   1.30820220  -0.92467206   0.53582786
 C   0.10368892  -1.49648217   0.12796296
 C  -0.13918319  -2.86127644   0.45417900
 C   0.83971120  -3.61422790   1.14074245
 C   2.03190161  -3.02592539   1.53442175
 H   3.18272008  -1.19646071   1.56166943
 H   1.53073601   0.11822981   0.30952785
 C  -0.91830318  -0.73499032  -0.70881027
 C  -1.40076507  -3.45412962   0.14543218
 H   0.63390010  -4.66290976   1.37197999
 H   2.78370627  -3.60581129   2.07370017
 C  -2.44451627  -2.74917481  -0.40032879
 C  -2.26973708  -1.39814867  -0.74189070
 H  -1.54899861  -4.50900142   0.39791342
 H  -3.42295405  -3.20203920  -0.57083243
 C  -1.04640295   0.77563388  -0.37718658
 C   0.10849538   1.69240894  -0.72793717
 C  -1.60555729   0.84808172   1.06136228
 C   0.80843798   1.58722177  -1.93106264
 C   0.41442744   2.75047982   0.16358748
 C  -1.26193794   2.01519841   1.84546665
 C   1.82478176   2.49396175  -2.24582174
 H   0.57687585   0.78890670  -2.64262395
 C   1.43575255   3.66066117  -0.17141605
 C  -0.30884921   2.88429599   1.41292920
 H  -1.74642356   2.12716875   2.81789550
 C   2.14096133   3.53132193  -1.36388993
 H   2.36903993   2.38945165  -3.18734169
 H   1.66898451   4.47505294   0.52030040
 H  -0.03877908   3.73358691   2.05009545
 H   2.93334692   4.24077995  -1.61215139
 O  -2.33232334  -0.06823511   1.44175647
 O  -3.30488769  -0.82449077  -1.33102017
 H  -1.88405187   1.20021606  -0.97983302
 H  -0.57457188  -0.81987771  -1.76526896
 H  -3.13510644   0.12115902  -1.53100866
 37
 Energy -920.4705028488 Gradient 0.00039629  HoF 156.06 kcal
 C   2.23819626  -1.66255354   1.27195375
 C   1.28793219  -0.90937317   0.57285732
 C   0.09798202  -1.49079304   0.13737334
 C  -0.12777584  -2.86591716   0.43123910
 C   0.85634138  -3.62003935   1.10921440
 C   2.03508084  -3.02255817   1.52863187
 H   3.15426272  -1.17542064   1.61498395
 H   1.49631217   0.14201404   0.37397662
 C  -0.92554329  -0.73038470  -0.69785799
 C  -1.38094982  -3.46637126   0.10496933
 H   0.66456289  -4.67672032   1.31457895
 H   2.79080067  -3.60314928   2.06163541
 C  -2.43273075  -2.76085440  -0.42587384
 C  -2.27223561  -1.40182784  -0.74066109
 H  -1.51799485  -4.52803196   0.33436439
 H  -3.40646979  -3.22067693  -0.60455304
 C  -1.05402627   0.77955915  -0.37000711
 C   0.10377413   1.69062815  -0.72718599
 C  -1.60886346   0.85968219   1.07058868
 C   0.80417425   1.57390788  -1.92890053
 C   0.41570997   2.75168415   0.15862068
 C  -1.26214138   2.03240581   1.84583712
 C   1.82738776   2.47145001  -2.24750829
 H   0.56770775   0.77362858  -2.63660070
 C   1.44398862   3.65255974  -0.18020440
 C  -0.30704515   2.89614924   1.40722122
 H  -1.74529537   2.15179883   2.81808762
 C   2.15009310   3.51118919  -1.37083847
 H   2.37190870   2.35778964  -3.18780346
 H   1.68222282   4.46911868   0.50724704
 H  -0.03386785   3.74850910   2.03895324
 H   2.94810108   4.21333690  -1.62184600
 O  -2.33399232  -0.05389519   1.45922867
 O  -3.31456832  -0.82539524  -1.31318862
 H  -1.89197357   1.20373796  -0.97261454
 H  -0.57829453  -0.81562963  -1.75354893
 H  -3.15663644   0.12753890  -1.48683980
 37
 Energy -920.4702026029 Gradient 0.00043894  HoF 156.25 kcal
 C   2.22246037  -1.64902789   1.30091388
 C   1.26769127  -0.89465356   0.60916637
 C   0.09236089  -1.48470874   0.14697078
 C  -0.11558961  -2.86926132   0.40882085
 C   0.87428630  -3.62407282   1.07778797
 C   2.03946433  -3.01819806   1.52213279
 H   3.12620502  -1.15530942   1.66649543
 H   1.46134671   0.16431321   0.43740510
 C  -0.93318621  -0.72578217  -0.68646906
 C  -1.35999595  -3.47745731   0.06511711
 H   0.69676811  -4.68792239   1.25742580
 H   2.79938950  -3.59914994   2.04869963
 C  -2.42008748  -2.77255653  -0.45124571
 C  -2.27474047  -1.40609659  -0.73913058
 H  -1.48535754  -4.54526895   0.27161649
 H  -3.38875521  -3.23965881  -0.63851136
 C  -1.06245234   0.78372783  -0.36307510
 C   0.09888814   1.68850896  -0.72615077
 C  -1.61427883   0.87243307   1.07893092
 C   0.79870926   1.56098600  -1.92705579
 C   0.41820472   2.75145282   0.15466900
 C  -1.26232136   2.04929024   1.84636526
 C   1.82889166   2.44906501  -2.24948853
 H   0.55626990   0.75982478  -2.63174076
 C   1.45387636   3.64249634  -0.18768989
 C  -0.30365067   2.90636854   1.40265522
 H  -1.74434831   2.17638366   2.81822962
 C   2.15970793   3.48982667  -1.37713576
 H   2.37275149   2.32699796  -3.18911178
 H   1.69831748   4.46040320   0.49600396
 H  -0.02616009   3.76086746   2.02961046
 H   2.96366897   4.18423499  -1.63069369
 O  -2.33989505  -0.03706311   1.47482345
 O  -3.32439327  -0.82787073  -1.29520793
 H  -1.89946049   1.20714559  -0.96760673
 H  -0.58247188  -0.81132977  -1.74141855
 H  -3.17811926   0.13138150  -1.44272829
 37
 Energy -920.469868471 Gradient 0.00048226  HoF 156.46 kcal
 C   2.20762360  -1.63632980   1.32841519
 C   1.24780682  -0.88106513   0.64454164
 C   0.08695895  -1.47889075   0.15705969
 C  -0.10280556  -2.87179476   0.38733083
 C   0.89324140  -3.62681836   1.04704500
 C   2.04501301  -3.01326445   1.51512814
 H   3.09941540  -1.13701408   1.71512992
 H   1.42650369   0.18444673   0.49902566
 C  -0.94084810  -0.72151604  -0.67434745
 C  -1.33806113  -3.48767295   0.02581732
 H   0.73058183  -4.69698772   1.20148208
 H   2.80969247  -3.59429137   2.03468812
 C  -2.40656026  -2.78430679  -0.47648299
 C  -2.27714407  -1.41085642  -0.73681708
 H  -1.45109661  -4.56108426   0.20928192
 H  -3.36981958  -3.25896585  -0.67254934
 C  -1.07117814   0.78798265  -0.35655333
 C   0.09400383   1.68621833  -0.72506411
 C  -1.62157648   0.88650626   1.08608852
 C   0.79207752   1.54909688  -1.92583764
 C   0.42201984   2.74978263   0.15169380
 C  -1.26224554   2.06590902   1.84696133
 C   1.82945648   2.42738671  -2.25183290
 H   0.54230147   0.74811947  -2.62817453
 C   1.46508274   3.63086584  -0.19400431
 C  -0.29844158   2.91500541   1.39926969
 H  -1.74314638   2.20037673   2.81844066
 C   2.16952986   3.46801010  -1.38296449
 H   2.37151680   2.29780013  -3.19147524
 H   1.71642149   4.44915063   0.48674137
 H  -0.01512755   3.77038672   2.02242618
 H   2.97927870   4.15471862  -1.63904439
 O  -2.35118499  -0.01679432   1.48768869
 O  -3.33435188  -0.83195708  -1.27656437
 H  -1.90720785   1.20952351  -0.96371439
 H  -0.58691605  -0.80781296  -1.72857859
 H  -3.20130659   0.13313761  -1.39614934
 37
 Energy -920.4694924764 Gradient 0.00052900  HoF 156.70 kcal
 C   2.19401466  -1.62489334   1.35410267
 C   1.22881368  -0.86901889   0.67837846
 C   0.08192406  -1.47359016   0.16732179
 C  -0.08952440  -2.87373437   0.36690653
 C   0.91282511  -3.62853628   1.01744292
 C   2.05154769  -3.00819132   1.50793889
 H   3.07411134  -1.12073077   1.76080026
 H   1.39265911   0.20200734   0.55804663
 C  -0.94850696  -0.71780434  -0.66160406
 C  -1.31538634  -3.49702233  -0.01259626
 H   0.76477366  -4.70403753   1.14760784
 H   2.82094750  -3.58892922   2.02078617
 C  -2.39215538  -2.79610571  -0.50188066
 C  -2.27947064  -1.41617031  -0.73391783
 H  -1.41606553  -4.57530561   0.14822500
 H  -3.34969192  -3.27836517  -0.70732822
 C  -1.07958047   0.79193672  -0.35032739
 C   0.09038451   1.68301001  -0.72313793
 C  -1.63129804   0.90207268   1.09169163
 C   0.78555845   1.53759018  -1.92459938
 C   0.42755854   2.74664986   0.14995668
 C  -1.26195224   2.08205695   1.84749470
 C   1.82886518   2.40715540  -2.25479425
 H   0.52822809   0.73741561  -2.62516482
 C   1.47722330   3.61841210  -0.19940555
 C  -0.29096918   2.92150569   1.39739441
 H  -1.74250819   2.22446037   2.81804042
 C   2.17859483   3.44709718  -1.38902729
 H   2.36799861   2.27135112  -3.19524455
 H   1.73571699   4.43659191   0.47876326
 H  -0.00066704   3.77667873   2.01762657
 H   2.99324398   4.12686196  -1.64808993
 O  -2.36909574   0.00761015   1.49708492
 O  -3.34469720  -0.83718837  -1.25631098
 H  -1.91265550   1.21134008  -0.96293855
 H  -0.59150043  -0.80535760  -1.71515737
 H  -3.22599782   0.13314089  -1.34524882
 37
 Energy -920.4691089708 Gradient 0.00058372  HoF 156.94 kcal
 C   2.18237864  -1.61545694   1.37775057
 C   1.21182799  -0.85910279   0.70998836
 C   0.07786723  -1.46914054   0.17758529
 C  -0.07571351  -2.87544433   0.34787819
 C   0.93257320  -3.62976572   0.98992111
 C   2.05884049  -3.00366143   1.50141410
 H   3.05183171  -1.10751959   1.80227179
 H   1.36158355   0.21634715   0.61306477
 C  -0.95584292  -0.71468461  -0.64825517
 C  -1.29173249  -3.50591979  -0.05018139
 H   0.79877727  -4.70968195   1.09692382
 H   2.83295832  -3.58393151   2.00765711
 C  -2.37654105  -2.80811642  -0.52722421
 C  -2.28143138  -1.42220838  -0.72969320
 H  -1.37995000  -4.58834136   0.08840801
 H  -3.32814692  -3.29802567  -0.74205535
 C  -1.08774891   0.79564117  -0.34454348
 C   0.08734105   1.67957706  -0.72103956
 C  -1.64329387   0.91918940   1.09553845
 C   0.77851565   1.52751087  -1.92396346
 C   0.43399042   2.74260620   0.14892036
 C  -1.26042870   2.09702311   1.84846803
 C   1.82688386   2.38930165  -2.25858872
 H   0.51295136   0.72891430  -2.62332663
 C   1.48943818   3.60588366  -0.20413565
 C  -0.28155278   2.92623062   1.39678907
 H  -1.74017857   2.24663961   2.81837443
 C   2.18666073   3.42773348  -1.39515475
 H   2.36184556   2.24866160  -3.20069752
 H   1.75522759   4.42334524   0.47207834
 H   0.01715762   3.77976699   2.01529480
 H   3.00538418   4.10133930  -1.65741715
 O  -2.39406535   0.03656886   1.50236141
 O  -3.35529414  -0.84411873  -1.23377860
 H  -1.91520572   1.21352751  -0.96559618
 H  -0.59664311  -0.80387557  -1.70135748
 H  -3.25325950   0.13068111  -1.28721657
 37
 Energy -920.4686531518 Gradient 0.00063841  HoF 157.23 kcal
 C   2.17334085  -1.60897733   1.39826873
 C   1.19796681  -0.85220577   0.73779099
 C   0.07512427  -1.46634005   0.18732284
 C  -0.06203741  -2.87762389   0.33072132
 C   0.95108712  -3.63125031   0.96606326
 C   2.06607375  -3.00064489   1.49634817
 H   3.03336450  -1.09823084   1.83834075
 H   1.33496986   0.22659920   0.66143929
 C  -0.96211240  -0.71268473  -0.63433505
 C  -1.26786464  -3.51477388  -0.08662408
 H   0.82977180  -4.71445460   1.05283587
 H   2.84376876  -3.58028697   1.99778603
 C  -2.35985482  -2.82055206  -0.55353081
 C  -2.28273458  -1.42916689  -0.72428883
 H  -1.34358022  -4.60078865   0.03016340
 H  -3.30537196  -3.31754812  -0.77887594
 C  -1.09502710   0.79929939  -0.33990925
 C   0.08465381   1.67686840  -0.71954362
 C  -1.65683702   0.93764472   1.09720590
 C   0.77213384   1.51943944  -1.92392805
 C   0.44110585   2.73825866   0.14856629
 C  -1.25809139   2.11072277   1.84959740
 C   1.82458676   2.37476396  -2.26258709
 H   0.49922156   0.72270424  -2.62266670
 C   1.50134475   3.59427004  -0.20783989
 C  -0.27044218   2.92902579   1.39761314
 H  -1.73779098   2.26729740   2.81845454
 C   2.19357252   3.41145761  -1.40104200
 H   2.35542968   2.23051226  -3.20648248
 H   1.77418663   4.41043413   0.46716141
 H   0.03739096   3.77995037   2.01525486
 H   3.01548851   4.07996580  -1.66637863
 O  -2.42637538   0.07071813   1.50206244
 O  -3.36648805  -0.85221702  -1.20645436
 H  -1.91983248   1.20994277  -0.96898532
 H  -0.60173347  -0.80425682  -1.68738063
 H  -3.28296667   0.12577924  -1.21923355
 37
 Energy -920.4681608505 Gradient 0.00068142  HoF 157.53 kcal
 C   2.16719542  -1.60583440   1.41461083
 C   1.18815170  -0.84868850   0.75987097
 C   0.07377281  -1.46538118   0.19571234
 C  -0.04942750  -2.88041939   0.31620178
 C   0.96688667  -3.63344249   0.94746460
 C   2.07232045  -2.99971043   1.49369712
 H   3.02025470  -1.09337982   1.86613810
 H   1.31508574   0.23232692   0.69959179
 C  -0.96755080  -0.71184575  -0.62066649
 C  -1.24460369  -3.52338438  -0.12160718
 H   0.85600156  -4.71899655   1.01727759
 H   2.85269223  -3.57877704   1.99163947
 C  -2.34263194  -2.83278984  -0.58085183
 C  -2.28379875  -1.43673535  -0.71771986
 H  -1.30884002  -4.61212315  -0.02476405
 H  -3.28225500  -3.33637972  -0.81617747
 C  -1.10048746   0.80214538  -0.33641310
 C   0.08447548   1.67348045  -0.71730141
 C  -1.67203500   0.95735737   1.09575456
 C   0.76813447   1.51301406  -1.92373495
 C   0.44927401   2.73351062   0.14932910
 C  -1.25527616   2.12266625   1.85031131
 C   1.82246514   2.36449606  -2.26646023
 H   0.48869711   0.71813888  -2.62212231
 C   1.51213094   3.58478307  -0.21054984
 C  -0.25793553   2.92966307   1.39985501
 H  -1.73479576   2.28479321   2.81839306
 C   2.19879504   3.39984761  -1.40656684
 H   2.34838459   2.21869086  -3.21285599
 H   1.79047736   4.39976667   0.46363081
 H   0.05972356   3.77634376   2.01835768
 H   3.02172198   4.06567641  -1.67543145
 O  -2.46525887   0.10951754   1.49520451
 O  -3.37866177  -0.86087955  -1.17395259
 H  -1.91904390   1.20616713  -0.97729818
 H  -0.60795816  -0.80651207  -1.67424244
 H  -3.31796051   0.11793328  -1.13173933
 37
 Energy -920.4676243525 Gradient 0.00056099  HoF 157.87 kcal
 C   2.16447013  -1.60563738   1.42616297
 C   1.18296272  -0.84787069   0.77565163
 C   0.07410458  -1.46594469   0.20250854
 C  -0.03861247  -2.88367478   0.30518737
 C   0.97877461  -3.63632087   0.93535466
 C   2.07713187  -3.00073490   1.49334331
 H   3.01268245  -1.09231989   1.88577044
 H   1.30277228   0.23453780   0.72699410
 C  -0.97150245  -0.71215026  -0.60799000
 C  -1.22313361  -3.53131809  -0.15344298
 H   0.87479492  -4.72323933   0.99331541
 H   2.85831981  -3.57936414   1.99048363
 C  -2.32501307  -2.84437894  -0.60995698
 C  -2.28417576  -1.44463469  -0.71041180
 H  -1.27786983  -4.62193965  -0.07325281
 H  -3.25895230  -3.35344156  -0.85613725
 C  -1.10413549   0.80434623  -0.33496657
 C   0.08597128   1.67046579  -0.71558569
 C  -1.68727625   0.97673030   1.09089041
 C   0.76620157   1.50883770  -1.92356233
 C   0.45694031   2.72890160   0.15031946
 C  -1.25104340   2.13063656   1.85117137
 C   1.82113459   2.35852841  -2.26964327
 H   0.48247949   0.71543369  -2.62199979
 C   1.52035757   3.57827698  -0.21247285
 C  -0.24524293   2.92795105   1.40288850
 H  -1.73128375   2.29713780   2.81815513
 C   2.20219956   3.39325066  -1.41112370
 H   2.34348870   2.21212186  -3.21794279
 H   1.80232303   4.39235517   0.46131484
 H   0.08133219   3.77020255   2.02279954
 H   3.02507959   4.05799819  -1.68284558
 O  -2.50803023   0.15081837   1.48149344
 O  -3.39150244  -0.86964585  -1.13469845
 H  -1.91533392   1.19994747  -0.98952768
 H  -0.61428862  -0.81095534  -1.66258420
 H  -3.35730949   0.10502413  -1.02357920
 37
 Energy -920.4671153252 Gradient 0.00006408  HoF 158.19 kcal
 C   2.16457213  -1.60723301   1.43331019
 C   1.18176446  -0.84872527   0.78566674
 C   0.07601460  -1.46750667   0.20736286
 C  -0.03033961  -2.88701530   0.29793942
 C   0.98660632  -3.63948981   0.92943560
 C   2.08048511  -3.00301186   1.49458587
 H   3.01077487  -1.09402191   1.89676181
 H   1.29731644   0.23442860   0.74401060
 C  -0.97357363  -0.71357647  -0.59639886
 C  -1.20504037  -3.53800065  -0.17959781
 H   0.88714772  -4.72719598   0.97983845
 H   2.86213683  -3.58148909   1.99120530
 C  -2.30787655  -2.85449946  -0.64091328
 C  -2.28328760  -1.45275966  -0.70455117
 H  -1.25388349  -4.62953036  -0.10777082
 H  -3.23747300  -3.36799713  -0.89447263
 C  -1.10594955   0.80567689  -0.33524625
 C   0.08811315   1.66787467  -0.71445322
 C  -1.70063347   0.99392713   1.08309162
 C   0.76614192   1.50640313  -1.92363532
 C   0.46291211   2.72541158   0.15120746
 C  -1.24597907   2.13357893   1.85226160
 C   1.82065020   2.35593201  -2.27177733
 H   0.47927924   0.71422052  -2.62226669
 C   1.52573705   3.57466942  -0.21353839
 C  -0.23451616   2.92471962   1.40597392
 H  -1.72633919   2.30170734   2.81893756
 C   2.20418431   3.39041969  -1.41410084
 H   2.33997823   2.21022520  -3.22187009
 H   1.80944573   4.38820140   0.46018455
 H   0.09899716   3.76266021   2.02805338
 H   3.02596266   4.05555776  -1.68809628
 O  -2.55102947   0.19092993   1.46086262
 O  -3.40283448  -0.87563472  -1.09137045
 H  -1.91056362   1.18983867  -1.00320852
 H  -0.62082322  -0.81751610  -1.65271185
 H  -3.40339895   0.08085466  -0.86897331
 37
 Energy -920.4668587559  ZPE 0.286265  G(298.15) 152.20  HoF 158.35 kcal
 C   2.16550769  -1.60924396   1.43822465
 C   1.18276143  -0.85021031   0.79171609
 C   0.07906051  -1.46935542   0.21020523
 C  -0.02443492  -2.89018774   0.29302754
 C   0.99134797  -3.64247113   0.92738195
 C   2.08226944  -3.00553282   1.49696411
 H   3.01045170  -1.09647576   1.90447532
 H   1.29529292   0.23339195   0.75366225
 C  -0.97357721  -0.71594912  -0.58636508
 C  -1.19080861  -3.54312795  -0.20023433
 H   0.89433743  -4.73056890   0.97373547
 H   2.86329132  -3.58393131   1.99463482
 C  -2.29262517  -2.86245602  -0.67167466
 C  -2.28080152  -1.46078920  -0.70162789
 H  -1.23772904  -4.63482528  -0.12914526
 H  -3.21952645  -3.37879021  -0.92962638
 C  -1.10649862   0.80634938  -0.33709120
 C   0.09011124   1.66569515  -0.71420445
 C  -1.71146624   1.00870799   1.07244032
 C   0.76684166   1.50512283  -1.92417096
 C   0.46707429   2.72269698   0.15157880
 C  -1.24130341   2.13237008   1.85273773
 C   1.82102481   2.35489642  -2.27303075
 H   0.47815648   0.71413930  -2.62351755
 C   1.52898052   3.57284768  -0.21417847
 C  -0.22683081   2.92102423   1.40787985
 H  -1.72386097   2.30179230   2.81809106
 C   2.20566751   3.38937733  -1.41564492
 H   2.33888986   2.21000106  -3.22403965
 H   1.81315878   4.38618606   0.45957307
 H   0.10976089   3.75685590   2.03114188
 H   3.02676415   4.05488566  -1.69080115
 O  -2.59254486   0.22853663   1.43430202
 O  -3.40963196  -0.87498189  -1.04720148
 H  -1.90660147   1.17608783  -1.01676243
 H  -0.62591524  -0.82461285  -1.64475279
 H  -3.44659411   0.03254512  -0.66770276
 37
 Energy -920.4670655995 Gradient 0.00006408  HoF 158.22 kcal
 C   2.16636129  -1.61081335   1.44125987
 C   1.18409630  -0.85137050   0.79508451
 C   0.08181843  -1.47085339   0.21154646
 C  -0.02066068  -2.89243243   0.28999426
 C   0.99394217  -3.64465875   0.92681777
 C   2.08318529  -3.00743742   1.49879376
 H   3.01049946  -1.09848259   1.90946426
 H   1.29486183   0.23249654   0.75901537
 C  -0.97241868  -0.71843523  -0.58041074
 C  -1.18199436  -3.54637448  -0.21277726
 H   0.89806690  -4.73291633   0.97131517
 H   2.86355965  -3.58577029   1.99752613
 C  -2.28245772  -2.86789649  -0.69362825
 C  -2.27781263  -1.46725862  -0.70239131
 H  -1.22899027  -4.63794934  -0.13909946
 H  -3.20796090  -3.38593191  -0.95339082
 C  -1.10703078   0.80638262  -0.33882981
 C   0.09082303   1.66420827  -0.71451090
 C  -1.71860470   1.01852432   1.06357003
 C   0.76712577   1.50443154  -1.92477326
 C   0.46914063   2.72079312   0.15170431
 C  -1.23803553   2.12936167   1.85309065
 C   1.82119263   2.35438656  -2.27365267
 H   0.47755666   0.71429635  -2.62476839
 C   1.53040490   3.57179911  -0.21447815
 C  -0.22237047   2.91771196   1.40900761
 H  -1.72282810   2.29969501   2.81715952
 C   2.20627813   3.38886934  -1.41631980
 H   2.33855931   2.21002065  -3.22503831
 H   1.81473898   4.38506533   0.45930346
 H   0.11501388   3.75284505   2.03278571
 H   3.02700618   4.05462891  -1.69198313
 O  -2.62292353   0.25558461   1.41256959
 O  -3.41150440  -0.87016739  -1.01105444
 H  -1.90593279   1.16490712  -1.02495213
 H  -0.62693207  -0.83001925  -1.63990220
 H  -3.45999188  -0.01756788  -0.51206735
 37
 Energy -920.4676953444 Gradient 0.00069240  HoF 157.83 kcal
 C   2.16768630  -1.61251297   1.44386837
 C   1.18589973  -0.85267242   0.79795729
 C   0.08503329  -1.47254877   0.21260166
 C  -0.01719044  -2.89466097   0.28753722
 C   0.99636922  -3.64682368   0.92648675
 C   2.08438761  -3.00938381   1.50029226
 H   3.01170501  -1.10082458   1.91304110
 H   1.29535497   0.23135453   0.76336066
 C  -0.97038389  -0.72157531  -0.57590364
 C  -1.17414473  -3.54948905  -0.22387009
 H   0.90205177  -4.73529515   0.96899287
 H   2.86484736  -3.58783834   1.99881369
 C  -2.27307815  -2.87349466  -0.71427773
 C  -2.27423523  -1.47381439  -0.70515598
 H  -1.22161341  -4.64086980  -0.14624837
 H  -3.19771796  -3.39329370  -0.97377657
 C  -1.10803593   0.80595406  -0.34037547
 C   0.09070771   1.66277516  -0.71486235
 C  -1.72551382   1.02756089   1.05444939
 C   0.76666797   1.50378111  -1.92538601
 C   0.47042093   2.71877915   0.15197301
 C  -1.23474783   2.12463885   1.85403704
 C   1.82065703   2.35392750  -2.27414138
 H   0.47572989   0.71418440  -2.62541446
 C   1.53115210   3.57063004  -0.21453279
 C  -0.21842263   2.91354086   1.41050106
 H  -1.72074653   2.29472494   2.81758938
 C   2.20622071   3.38833428  -1.41669319
 H   2.33696948   2.21040958  -3.22620447
 H   1.81550365   4.38357932   0.45961977
 H   0.11973435   3.74752284   2.03540071
 H   3.02621125   4.05464698  -1.69306844
 O  -2.65322285   0.28254997   1.39060986
 O  -3.41082193  -0.86394872  -0.97074965
 H  -1.90690877   1.15372228  -1.03143468
 H  -0.62590537  -0.83501934  -1.63606118
 H  -3.45215354  -0.06979097  -0.36851443
 37
 Energy -920.4687795529 Gradient 0.00144518  HoF 157.15 kcal
 C   2.16922206  -1.61430687   1.44636171
 C   1.18783403  -0.85418173   0.80057848
 C   0.08830593  -1.47456630   0.21361679
 C  -0.01386006  -2.89680978   0.28511215
 C   0.99841230  -3.64878928   0.92615212
 C   2.08554944  -3.01122485   1.50166756
 H   3.01232703  -1.10298063   1.91749930
 H   1.29585990   0.23007098   0.76721826
 C  -0.96736567  -0.72481894  -0.57308255
 C  -1.16734258  -3.55228899  -0.23466922
 H   0.90453225  -4.73731964   0.96766105
 H   2.86495154  -3.58991501   2.00145132
 C  -2.26427457  -2.87896815  -0.73424144
 C  -2.27055314  -1.47950833  -0.70884029
 H  -1.21569010  -4.64336849  -0.15375931
 H  -3.18804562  -3.39971964  -0.99513378
 C  -1.10939855   0.80535288  -0.34231115
 C   0.09011787   1.66150321  -0.71532990
 C  -1.73274974   1.03644601   1.04452509
 C   0.76580262   1.50334436  -1.92607547
 C   0.47137689   2.71661883   0.15240330
 C  -1.23192328   2.11871653   1.85475614
 C   1.81989484   2.35354300  -2.27450420
 H   0.47493339   0.71489840  -2.62747920
 C   1.53157447   3.56941488  -0.21432543
 C  -0.21482601   2.90850201   1.41218383
 H  -1.72046452   2.28951994   2.81683238
 C   2.20585423   3.38785333  -1.41690783
 H   2.33644095   2.21032138  -3.22655571
 H   1.81631506   4.38203290   0.46006920
 H   0.12303194   3.74203498   2.03782475
 H   3.02591711   4.05411951  -1.69337037
 O  -2.68376125   0.30981249   1.36791337
 O  -3.40783407  -0.85808057  -0.92605730
 H  -1.90689397   1.14352687  -1.03958272
 H  -0.62192980  -0.83915348  -1.63321509
 H  -3.42439014  -0.11075139  -0.24671391
 37
 Energy -920.47025978 Gradient 0.00213987  HoF 156.22 kcal
 C   2.17080076  -1.61627765   1.44911655
 C   1.18977328  -0.85596109   0.80328787
 C   0.09160076  -1.47668906   0.21464327
 C  -0.01070873  -2.89874539   0.28259551
 C   0.99999679  -3.65054792   0.92566446
 C   2.08647869  -3.01302080   1.50319809
 H   3.01390256  -1.10566318   1.92107338
 H   1.29703206   0.22836318   0.77094345
 C  -0.96352169  -0.72814432  -0.57218954
 C  -1.16141500  -3.55473988  -0.24568936
 H   0.90744167  -4.73927216   0.96586145
 H   2.86560236  -3.59230379   2.00289133
 C  -2.25610328  -2.88417472  -0.75322080
 C  -2.26743791  -1.48396439  -0.71250017
 H  -1.20954751  -4.64582038  -0.16223784
 H  -3.17905959  -3.40640389  -1.01424013
 C  -1.11095290   0.80468738  -0.34479239
 C   0.08930617   1.66043479  -0.71588091
 C  -1.73975112   1.04515604   1.03368754
 C   0.76470582   1.50309678  -1.92681926
 C   0.47216044   2.71433144   0.15304813
 C  -1.23022077   2.11224739   1.85488302
 C   1.81904343   2.35322013  -2.27465767
 H   0.47257531   0.71557089  -2.62863155
 C   1.53195220   3.56808526  -0.21377686
 C  -0.21173683   2.90282126   1.41379126
 H  -1.71987525   2.28226379   2.81660466
 C   2.20539068   3.38735408  -1.41677169
 H   2.33473484   2.21057105  -3.22719501
 H   1.81696870   4.38002128   0.46130256
 H   0.12629371   3.73458437   2.04171491
 H   3.02487176   4.05402827  -1.69364798
 O  -2.71389380   0.33706016   1.34482650
 O  -3.40266389  -0.85303698  -0.87872832
 H  -1.90734462   1.13377233  -1.04748806
 H  -0.61620271  -0.84274919  -1.63149304
 H  -3.38426186  -0.13959774  -0.13769603
 37
 Energy -920.472114448 Gradient 0.00280190  HoF 155.05 kcal
 C   2.17260489  -1.61836719   1.45203034
 C   1.19190845  -0.85785335   0.80606656
 C   0.09510227  -1.47882144   0.21555576
 C  -0.00780991  -2.90031848   0.28033769
 C   1.00122369  -3.65196666   0.92493430
 C   2.08737964  -3.01471542   1.50461745
 H   3.01516290  -1.10822154   1.92530959
 H   1.29853813   0.22661399   0.77443561
 C  -0.95886000  -0.73169373  -0.57323960
 C  -1.15646225  -3.55684763  -0.25671488
 H   0.90900704  -4.74073712   0.96406173
 H   2.86531897  -3.59484994   2.00499908
 C  -2.24861061  -2.88907820  -0.77071928
 C  -2.26543259  -1.48678481  -0.71505697
 H  -1.20419514  -4.64787801  -0.17266078
 H  -3.17069865  -3.41196912  -1.03375375
 C  -1.11250309   0.80379151  -0.34795172
 C   0.08814494   1.65949595  -0.71650303
 C  -1.74623964   1.05375281   1.02152924
 C   0.76329967   1.50292492  -1.92758935
 C   0.47266800   2.71199192   0.15384561
 C  -1.22973802   2.10492233   1.85419474
 C   1.81787481   2.35308721  -2.27459430
 H   0.47112769   0.71656128  -2.63056165
 C   1.53228580   3.56671982  -0.21281979
 C  -0.20906413   2.89627046   1.41520531
 H  -1.72140448   2.27448564   2.81482727
 C   2.20477382   3.38696904  -1.41628068
 H   2.33383930   2.21099631  -3.22716933
 H   1.81781270   4.37796668   0.46286995
 H   0.12880166   3.72611286   2.04570595
 H   3.02432789   4.05364829  -1.69320614
 O  -2.74315537   0.36335159   1.32159728
 O  -3.39527206  -0.84871155  -0.82964223
 H  -1.90688183   1.12419320  -1.05720319
 H  -0.60941307  -0.84505585  -1.63157509
 H  -3.33718257  -0.15545530  -0.03324739
 37
 Energy -920.4743479354 Gradient 0.00337110  HoF 153.65 kcal
 C   2.17457174  -1.62040429   1.45515376
 C   1.19409358  -0.85992472   0.80892965
 C   0.09848836  -1.48098091   0.21650737
 C  -0.00521340  -2.90139659   0.27835320
 C   1.00189539  -3.65281734   0.92397916
 C   2.08816561  -3.01608203   1.50604222
 H   3.01724533  -1.11109655   1.92912714
 H   1.30099960   0.22449880   0.77772537
 C  -0.95324769  -0.73533043  -0.57633826
 C  -1.15321401  -3.55862886  -0.26711469
 H   0.91041175  -4.74174227   0.96228687
 H   2.86527452  -3.59746438   2.00652667
 C  -2.24191861  -2.89371268  -0.78592247
 C  -2.26595048  -1.48699401  -0.71627356
 H  -1.19907458  -4.64990393  -0.18365809
 H  -3.16270634  -3.41738652  -1.05195732
 C  -1.11364871   0.80252806  -0.35167434
 C   0.08645428   1.65879943  -0.71737325
 C  -1.75084418   1.06214767   1.00785857
 C   0.76174264   1.50289810  -1.92837476
 C   0.47286703   2.70981242   0.15480628
 C  -1.23138239   2.09674457   1.85203851
 C   1.81657261   2.35314136  -2.27406308
 H   0.46928734   0.71785072  -2.63241674
 C   1.53269344   3.56560433  -0.21144605
 C  -0.20696950   2.88901300   1.41584579
 H  -1.72450254   2.26541504   2.81213162
 C   2.20409214   3.38683105  -1.41527557
 H   2.33221583   2.21145148  -3.22680192
 H   1.81893168   4.37577393   0.46518574
 H   0.13034964   3.71580375   2.05069753
 H   3.02349465   4.05343743  -1.69231807
 O  -2.77071254   0.38614772   1.29802935
 O  -3.38516570  -0.84435983  -0.78088225
 H  -1.90748654   1.11329957  -1.06619331
 H  -0.60157060  -0.84667337  -1.63285641
 H  -3.28062133  -0.15393988   0.08596630
 37
 Energy -920.4782322375 Gradient 0.00426793  HoF 151.21 kcal
 C   2.17647121  -1.62181375   1.45772398
 C   1.19578683  -0.86179999   0.81152870
 C   0.10081846  -1.48273557   0.21764783
 C  -0.00323098  -2.90145059   0.27761276
 C   1.00183387  -3.65253196   0.92290285
 C   2.08890041  -3.01640922   1.50708310
 H   3.01949380  -1.11307272   1.93132840
 H   1.30388883   0.22272089   0.77991517
 C  -0.94758478  -0.73870309  -0.58146441
 C  -1.15331292  -3.56035957  -0.27413204
 H   0.91008205  -4.74144740   0.96056215
 H   2.86494187  -3.59901931   2.00750111
 C  -2.23654896  -2.89907906  -0.79429590
 C  -2.27357457  -1.48230584  -0.71744675
 H  -1.19487694  -4.65181440  -0.19315762
 H  -3.15596284  -3.42145977  -1.06778020
 C  -1.11425513   0.80128500  -0.35396678
 C   0.08398580   1.65836969  -0.71809287
 C  -1.74791136   1.07063060   0.99493886
 C   0.76009586   1.50280744  -1.92888381
 C   0.47250280   2.70868012   0.15621687
 C  -1.23541622   2.08822925   1.84915194
 C   1.81511525   2.35315875  -2.27314987
 H   0.46796670   0.71801080  -2.63255234
 C   1.53348968   3.56542538  -0.21022509
 C  -0.20507151   2.88306372   1.41451484
 H  -1.72935191   2.25806460   2.80828479
 C   2.20356679   3.38718221  -1.41382467
 H   2.33130401   2.21178963  -3.22590193
 H   1.82050449   4.37471665   0.46704654
 H   0.12993465   3.70722914   2.05396890
 H   3.02330545   4.05346701  -1.69111249
 O  -2.79231520   0.39893657   1.28115586
 O  -3.37377836  -0.84314168  -0.75056811
 H  -1.91175698   1.10091404  -1.07162121
 H  -0.59448834  -0.84448255  -1.63602390
 H  -3.20696992  -0.10516233   0.27853805
 37
 Energy -920.4782278568  HoF 151.22 kcal
 C   2.17647121  -1.62181375   1.45772398
 C   1.19578683  -0.86179999   0.81152870
 C   0.10081846  -1.48273557   0.21764783
 C  -0.00323098  -2.90145059   0.27761276
 C   1.00183387  -3.65253196   0.92290285
 C   2.08890041  -3.01640922   1.50708310
 H   3.01949380  -1.11307272   1.93132840
 H   1.30388883   0.22272089   0.77991517
 C  -0.94758478  -0.73870309  -0.58146441
 C  -1.15331292  -3.56035957  -0.27413204
 H   0.91008205  -4.74144740   0.96056215
 H   2.86494187  -3.59901931   2.00750111
 C  -2.23654896  -2.89907906  -0.79429590
 C  -2.27357457  -1.48230584  -0.71744675
 H  -1.19487694  -4.65181440  -0.19315762
 H  -3.15596284  -3.42145977  -1.06778020
 C  -1.11425513   0.80128500  -0.35396678
 C   0.08398580   1.65836969  -0.71809287
 C  -1.74791136   1.07063060   0.99493886
 C   0.76009586   1.50280744  -1.92888381
 C   0.47250280   2.70868012   0.15621687
 C  -1.23541622   2.08822925   1.84915194
 C   1.81511525   2.35315875  -2.27314987
 H   0.46796670   0.71801080  -2.63255234
 C   1.53348968   3.56542538  -0.21022509
 C  -0.20507151   2.88306372   1.41451484
 H  -1.72935191   2.25806460   2.80828479
 C   2.20356679   3.38718221  -1.41382467
 H   2.33130401   2.21178963  -3.22590193
 H   1.82050449   4.37471665   0.46704654
 H   0.12993465   3.70722914   2.05396890
 H   3.02330545   4.05346701  -1.69111249
 O  -2.79231520   0.39893657   1.28115586
 O  -3.37377836  -0.84314168  -0.75056811
 H  -1.91175698   1.10091404  -1.07162121
 H  -0.59448834  -0.84448255  -1.63602390
 H  -3.20696992  -0.10516233   0.27853805
 37
 Energy -920.4802116276  HoF 149.97 kcal
 C   2.20127356  -1.59998241   1.40517759
 C   1.19628488  -0.83959269   0.79623804
 C   0.10127898  -1.46054542   0.19923510
 C   0.02509471  -2.88292119   0.21978727
 C   1.05509841  -3.63335775   0.82491183
 C   2.14004177  -2.99638906   1.41230081
 H   3.04200916  -1.09027093   1.88200471
 H   1.28581072   0.24698913   0.79594211
 C  -0.97467076  -0.71589898  -0.56997235
 C  -1.12121322  -3.55133411  -0.33003174
 H   0.98392700  -4.72447175   0.82952760
 H   2.93424078  -3.58007312   1.88228552
 C  -2.23003437  -2.89647761  -0.79859619
 C  -2.28894338  -1.48182079  -0.67308836
 H  -1.13607266  -4.64577590  -0.28713696
 H  -3.14637434  -3.42873977  -1.06313569
 C  -1.17337877   0.82660160  -0.35328062
 C   0.04908624   1.65132529  -0.70820365
 C  -1.84595427   1.16566591   0.96359411
 C   0.74945266   1.45064619  -1.89766069
 C   0.44347418   2.71378626   0.14815431
 C  -1.32975610   2.18968658   1.80058873
 C   1.83435859   2.26602801  -2.23351399
 H   0.45448396   0.65733979  -2.59053119
 C   1.53635089   3.53370336  -0.20751503
 C  -0.26237480   2.93900603   1.37935481
 H  -1.84980480   2.40305495   2.73699893
 C   2.23072031   3.30923121  -1.38849963
 H   2.36927615   2.08951212  -3.16977461
 H   1.82767442   4.35046358   0.45892822
 H   0.07946497   3.76768548   2.00905918
 H   3.07524411   3.94619708  -1.65986814
 O  -2.92887344   0.55623321   1.25442812
 O  -3.39371234  -0.85764525  -0.63664186
 H  -1.95844601   1.11335371  -1.08967425
 H  -0.63448304  -0.80285979  -1.63056240
 H  -3.34055415   0.01164704   0.28917034
 37
 Energy -920.4819288546  HoF 148.89 kcal
 C   2.19753757  -1.61339038   1.41982178
 C   1.19418538  -0.84784247   0.81400988
 C   0.10110930  -1.46287830   0.20647129
 C   0.02612020  -2.88537848   0.21332456
 C   1.05461233  -3.64076387   0.81444262
 C   2.13717316  -3.00961251   1.41265668
 H   3.03595015  -1.10783677   1.90512447
 H   1.28354595   0.23863599   0.82475165
 C  -0.97444146  -0.71478197  -0.56240743
 C  -1.11759602  -3.55063983  -0.34680743
 H   0.98403200  -4.73191377   0.80749652
 H   2.92976921  -3.59782330   1.87976383
 C  -2.22716816  -2.89369891  -0.80895741
 C  -2.29110956  -1.47942012  -0.66871738
 H  -1.12943150  -4.64555502  -0.31682114
 H  -3.14153836  -3.42600127  -1.08014756
 C  -1.17344854   0.82828575  -0.34837037
 C   0.04719918   1.65504020  -0.70680349
 C  -1.84526443   1.17913739   0.96610439
 C   0.74815821   1.44947484  -1.89505409
 C   0.44056296   2.72369539   0.14258793
 C  -1.33420537   2.21101987   1.79406290
 C   1.83246242   2.26411617  -2.23445484
 H   0.45454234   0.65267194  -2.58439904
 C   1.53347874   3.54229868  -0.21584629
 C  -0.26687291   2.95777699   1.37021730
 H  -1.85791475   2.43127930   2.72683048
 C   2.22862685   3.31180091  -1.39489883
 H   2.36754077   2.08320946  -3.16975307
 H   1.82375351   4.36263085   0.44665292
 H   0.07294726   3.79130247   1.99456133
 H   3.07325747   3.94731014  -1.66922618
 O  -2.92653409   0.57318220   1.26811391
 O  -3.39909842  -0.86432798  -0.62544739
 H  -1.95832782   1.10877443  -1.08724670
 H  -0.63363420  -0.79966122  -1.62274851
 H  -3.28997935  -0.04011679   0.33111275
 37
 Energy -920.4803671009  HoF 149.87 kcal
 C   2.14654643  -1.54142904   1.46908307
 C   1.11885748  -0.79861664   0.87455410
 C   0.06563388  -1.43601148   0.22056158
 C   0.05733207  -2.85873031   0.16704371
 C   1.11068756  -3.58962135   0.75385138
 C   2.15231749  -2.93676015   1.40084706
 H   2.95037954  -1.01817751   1.99261690
 H   1.15733038   0.28959465   0.93197211
 C  -1.03105471  -0.71118885  -0.54692510
 C  -1.04504555  -3.55360586  -0.44187298
 H   1.09182384  -4.68149664   0.69764014
 H   2.96287215  -3.50827387   1.85789980
 C  -2.18294297  -2.93170520  -0.87775190
 C  -2.32282689  -1.52677543  -0.66832702
 H  -0.99886102  -4.64765556  -0.46975187
 H  -3.06703141  -3.49696755  -1.18115900
 C  -1.21945019   0.83771976  -0.32444785
 C   0.02402946   1.63267051  -0.69180066
 C  -1.87850946   1.24587479   0.98331720
 C   0.70852492   1.40417165  -1.88612865
 C   0.46639650   2.68810962   0.15033513
 C  -1.32523717   2.26185397   1.79901467
 C   1.82117209   2.17625856  -2.23270743
 H   0.38161933   0.62166142  -2.57644600
 C   1.59017369   3.46185292  -0.21225304
 C  -0.22473160   2.95714655   1.37729705
 H  -1.84565265   2.51223944   2.72588968
 C   2.26766199   3.20504156  -1.39553095
 H   2.34028698   1.97602435  -3.17303212
 H   1.91685907   4.26832174   0.45018311
 H   0.15258561   3.77521073   2.00050717
 H   3.13621005   3.80472893  -1.67551075
 O  -2.99258183   0.71835066   1.31336603
 O  -3.46353694  -0.99060575  -0.58938989
 H  -1.99578041   1.12643188  -1.06832926
 H  -0.69576304  -0.77365533  -1.60898289
 H  -3.33029470   0.03801286   0.45436744
 37
 Energy -920.4841344664  HoF 147.51 kcal
 C   2.18514347  -1.58162278   1.44078192
 C   1.15417473  -0.82500803   0.86940844
 C   0.08362757  -1.44795790   0.23028793
 C   0.05849107  -2.87017596   0.16925979
 C   1.11618292  -3.61431942   0.72960133
 C   2.17635791  -2.97618037   1.36178639
 H   3.00281414  -1.06957544   1.95375555
 H   1.20446005   0.26236092   0.93328806
 C  -1.01979245  -0.71630013  -0.52228490
 C  -1.06485557  -3.55247781  -0.41983957
 H   1.08573889  -4.70554578   0.66557491
 H   2.98973446  -3.55913490   1.79895553
 C  -2.20930370  -2.91787298  -0.81571072
 C  -2.32719811  -1.51075008  -0.59036526
 H  -1.02645637  -4.64634209  -0.46110099
 H  -3.10789014  -3.47202871  -1.09608882
 C  -1.21173012   0.83628692  -0.34258269
 C   0.02949192   1.64111661  -0.70058645
 C  -1.90418894   1.25815086   0.93779793
 C   0.73670643   1.41358743  -1.88198942
 C   0.44849108   2.70491290   0.14386285
 C  -1.37706233   2.28290272   1.75726668
 C   1.84944493   2.19285037  -2.21159167
 H   0.42932198   0.62660463  -2.57593198
 C   1.57437305   3.48410214  -0.20077277
 C  -0.26817172   2.97808099   1.35561336
 H  -1.92254073   2.53894289   2.66806557
 C   2.27493273   3.22728275  -1.37049358
 H   2.38588754   1.99326901  -3.14228316
 H   1.88344483   4.29488242   0.46477186
 H   0.09381970   3.80029502   1.98245548
 H   3.14478557   3.83099949  -1.63733862
 O  -3.03060341   0.73359504   1.24201837
 O  -3.45005289  -0.95582291  -0.45785432
 H  -1.97451618   1.10413559  -1.10789106
 H  -0.70125712  -0.79870994  -1.58725346
 H  -3.31180519   0.01546653   0.41740746
 37
 Energy -920.4839256614  HoF 147.64 kcal
 C   2.16360853  -1.59619197   1.49047102
 C   1.14448492  -0.83415559   0.90565944
 C   0.08633597  -1.45227618   0.24348230
 C   0.05855627  -2.87371265   0.17214726
 C   1.10518676  -3.62313004   0.74516815
 C   2.15459157  -2.99001274   1.40089107
 H   2.97198652  -1.08863940   2.02222609
 H   1.19443705   0.25256387   0.97835152
 C  -1.00291917  -0.71743181  -0.52387983
 C  -1.05930609  -3.54779915  -0.44032271
 H   1.07510696  -4.71390075   0.67331274
 H   2.95937210  -3.57697810   1.84838277
 C  -2.19626179  -2.90639503  -0.84588782
 C  -2.31263475  -1.49852915  -0.61032313
 H  -1.02251726  -4.64121700  -0.49124242
 H  -3.09323498  -3.45390314  -1.14408408
 C  -1.19794301   0.83274474  -0.34630886
 C   0.03235427   1.65001534  -0.71395143
 C  -1.88245876   1.24028541   0.94349950
 C   0.72381414   1.43301317  -1.90625170
 C   0.45630266   2.71011748   0.13161572
 C  -1.34888554   2.26512368   1.76162118
 C   1.82787808   2.22021976  -2.24666063
 H   0.41071468   0.64831297  -2.60045411
 C   1.57377534   3.49697841  -0.22361113
 C  -0.24750201   2.97024850   1.35367071
 H  -1.88553276   2.51230844   2.68010113
 C   2.25985403   3.25128572  -1.40464972
 H   2.35199826   2.02922145  -3.18620028
 H   1.88749410   4.30505782   0.44299367
 H   0.11693100   3.78974193   1.98262320
 H   3.12303922   3.86099112  -1.67950241
 O  -3.00495664   0.71222346   1.26997183
 O  -3.42845190  -0.93413481  -0.48868569
 H  -1.96247592   1.09617151  -1.11140110
 H  -0.67234536  -0.80586029  -1.58457432
 H  -3.36039651  -0.02235696   0.50180209
 37
 Energy -920.4848518771  HoF 147.06 kcal
 C   2.12440039  -1.55884535   1.52699312
 C   1.10522987  -0.80953783   0.92653937
 C   0.06642840  -1.44202265   0.24961594
 C   0.05494746  -2.86252395   0.17747373
 C   1.10212973  -3.59928689   0.76495955
 C   2.13379156  -2.95249457   1.43664300
 H   2.91781858  -1.04105386   2.07124978
 H   1.13960283   0.27784698   0.99963701
 C  -1.01759636  -0.71980032  -0.53263981
 C  -1.05078710  -3.54393735  -0.45150126
 H   1.08735138  -4.69038591   0.69314454
 H   2.93906262  -3.52937172   1.89613408
 C  -2.19006080  -2.91182512  -0.86439732
 C  -2.32723499  -1.50319557  -0.62386868
 H  -1.00146047  -4.63649940  -0.50805637
 H  -3.07822699  -3.46680672  -1.17496241
 C  -1.19335601   0.83065696  -0.35433868
 C   0.03315847   1.64894821  -0.72676273
 C  -1.85720377   1.21758976   0.94779701
 C   0.69933117   1.45101370  -1.93614620
 C   0.47898837   2.68688110   0.13498096
 C  -1.30653084   2.22021205   1.78347945
 C   1.80262607   2.23726470  -2.28105821
 H   0.36666417   0.68293609  -2.64006966
 C   1.59661658   3.47191483  -0.22548491
 C  -0.20300278   2.92510126   1.37542062
 H  -1.82970085   2.45077348   2.71401270
 C   2.25842286   3.24640048  -1.42488925
 H   2.30684782   2.06262718  -3.23467315
 H   1.92941241   4.26310767   0.45193013
 H   0.17880750   3.72646800   2.01722409
 H   3.12114433   3.85517359  -1.70326232
 O  -2.98065517   0.68521518   1.26506559
 O  -3.45074421  -0.95873319  -0.51112510
 H  -1.95836594   1.10522842  -1.11481541
 H  -0.68429159  -0.82110166  -1.59124314
 H  -3.31356471   0.00206243   0.46699397
 37
 Energy -920.4846956236  HoF 147.16 kcal
 C   2.14214093  -1.57860573   1.52778721
 C   1.11108609  -0.82232079   0.95539338
 C   0.07743628  -1.44519271   0.26122553
 C   0.08353933  -2.86385780   0.14521517
 C   1.14274963  -3.60560575   0.70185223
 C   2.16905197  -2.96796435   1.39017708
 H   2.93118713  -1.06996956   2.08675383
 H   1.13260331   0.26227800   1.06423639
 C  -1.01724742  -0.71492848  -0.50125437
 C  -1.01779527  -3.54238134  -0.49588384
 H   1.14168118  -4.69387924   0.59405473
 H   2.98372031  -3.54995334   1.82611537
 C  -2.17066032  -2.91414157  -0.86901171
 C  -2.32239433  -1.51322061  -0.57923709
 H  -0.95140489  -4.63129812  -0.59278080
 H  -3.05596335  -3.47092128  -1.18487960
 C  -1.22403523   0.83798764  -0.33311331
 C   0.01215615   1.64179617  -0.70496193
 C  -1.90459580   1.28709454   0.94114343
 C   0.68979743   1.40874771  -1.90087645
 C   0.46171072   2.69466333   0.13719575
 C  -1.35887892   2.30177166   1.75968264
 C   1.80812578   2.17306083  -2.24813365
 H   0.35447583   0.62952360  -2.59117060
 C   1.59584161   3.45536431  -0.22338975
 C  -0.23477300   2.97510179   1.35749296
 H  -1.89864252   2.56730675   2.67126686
 C   2.26900773   3.19363509  -1.40794466
 H   2.32116769   1.97164153  -3.19156570
 H   1.93121576   4.25652072   0.44117480
 H   0.14957999   3.78464996   1.98733369
 H   3.14445906   3.78318515  -1.68769984
 O  -3.04779649   0.79373158   1.25271204
 O  -3.44601434  -0.98645126  -0.42126614
 H  -1.98538430   1.08617934  -1.10638007
 H  -0.68692940  -0.80613501  -1.56184715
 H  -3.33021833   0.07258724   0.50058357
 37
 Energy -920.4851737829  HoF 146.86 kcal
 C   2.11894717  -1.57298288   1.55652366
 C   1.10017494  -0.81790915   0.96142925
 C   0.07286564  -1.44450739   0.26193710
 C   0.07022182  -2.86419550   0.16304092
 C   1.11762686  -3.60504935   0.74280904
 C   2.13874121  -2.96405091   1.43636322
 H   2.90390851  -1.06235749   2.11946660
 H   1.12573405   0.26797859   1.05692533
 C  -1.00697918  -0.71577804  -0.51872256
 C  -1.03009322  -3.54114952  -0.48288407
 H   1.11180799  -4.69464987   0.64982810
 H   2.94424758  -3.54499414   1.89036214
 C  -2.17317433  -2.90822906  -0.87875746
 C  -2.31645621  -1.50201730  -0.60814416
 H  -0.97162127  -4.63172655  -0.56491418
 H  -3.05916616  -3.46047168  -1.20066117
 C  -1.20580443   0.83376806  -0.34553569
 C   0.02011349   1.64849727  -0.72491945
 C  -1.86890310   1.24481074   0.94822727
 C   0.68088177   1.44137927  -1.93505641
 C   0.47460868   2.68793439   0.13107840
 C  -1.31711813   2.24729297   1.77796707
 C   1.78788978   2.22052979  -2.28600622
 H   0.33999504   0.67172731  -2.63326443
 C   1.59690570   3.46418886  -0.23442780
 C  -0.20485953   2.93823788   1.36820391
 H  -1.84113779   2.48989854   2.70501443
 C   2.25313645   3.22949374  -1.43423968
 H   2.28803929   2.04033411  -3.24065634
 H   1.93684915   4.25625713   0.43862888
 H   0.18319045   3.73938181   2.00645069
 H   3.11914153   3.83155060  -1.71682994
 O  -3.00117380   0.72443910   1.26418043
 O  -3.43419490  -0.95676607  -0.47582887
 H  -1.97572001   1.08890712  -1.10781971
 H  -0.66710547  -0.81839380  -1.57529148
 H  -3.31151956   0.03862142   0.48552315
 37
 Energy -920.4852480349  HoF 146.81 kcal
 C   2.09810286  -1.56853274   1.58637033
 C   1.08599781  -0.81484682   0.97811024
 C   0.06796251  -1.44277786   0.26638660
 C   0.06694100  -2.86217768   0.16840061
 C   1.10815740  -3.60156948   0.76071941
 C   2.12040102  -2.95939709   1.46656012
 H   2.87566766  -1.05732580   2.15896989
 H   1.10888079   0.27118850   1.07311698
 C  -1.00385914  -0.71592925  -0.52674501
 C  -1.02750663  -3.53980869  -0.48778041
 H   1.10442539  -4.69125319   0.66884194
 H   2.92076797  -3.53960537   1.93054298
 C  -2.16820071  -2.90837455  -0.89229567
 C  -2.31497144  -1.50169544  -0.62240901
 H  -0.96651779  -4.63018626  -0.57035024
 H  -3.05062559  -3.46114365  -1.22291193
 C  -1.20008415   0.83256158  -0.35281180
 C   0.02110996   1.65222733  -0.73871170
 C  -1.85009174   1.22816516   0.95148516
 C   0.66918104   1.46078508  -1.95843714
 C   0.48520792   2.68114056   0.12524144
 C  -1.28989094   2.22067483   1.78577707
 C   1.77172538   2.24513898  -2.31182373
 H   0.32114879   0.69981560  -2.66247813
 C   1.60314518   3.46282502  -0.24283508
 C  -0.18111580   2.91612451   1.37193968
 H  -1.80289926   2.45286258   2.72154487
 C   2.24595028   3.24359482  -1.45267354
 H   2.26144985   2.07750260  -3.27414533
 H   1.94999592   4.24688743   0.43599653
 H   0.21330665   3.70991282   2.01553168
 H   3.10839752   3.84972646  -1.73747656
 O  -2.97895608   0.70242647   1.27706353
 O  -3.43250268  -0.95647434  -0.49936491
 H  -1.97680887   1.08788909  -1.10787644
 H  -0.65751322  -0.82209770  -1.58041121
 H  -3.30637885   0.03174648   0.49893877
 37
 Energy -920.4852905476  HoF 146.79 kcal
 C   2.08775630  -1.57070989   1.60593784
 C   1.08210683  -0.81560285   0.98868328
 C   0.06983629  -1.44241408   0.26810835
 C   0.06720924  -2.86185727   0.17034894
 C   1.10225855  -3.60264715   0.77130585
 C   2.10914283  -2.96157082   1.48591324
 H   2.86111429  -1.06100205   2.18550173
 H   1.10508936   0.27045139   1.08352545
 C  -0.99459170  -0.71399611  -0.53229285
 C  -1.02474521  -3.53787155  -0.49207723
 H   1.09771017  -4.69241928   0.68034601
 H   2.90459978  -3.54296575   1.95680555
 C  -2.16247765  -2.90486528  -0.90233940
 C  -2.30743458  -1.49761694  -0.63341743
 H  -0.96449405  -4.62831026  -0.57469732
 H  -3.04379391  -3.45556835  -1.23924960
 C  -1.19870326   0.83238485  -0.35439025
 C   0.01813132   1.65476253  -0.74386176
 C  -1.83919686   1.22106048   0.95576505
 C   0.65689156   1.46953702  -1.96910838
 C   0.48869791   2.67869225   0.12294883
 C  -1.27595084   2.20890687   1.79239856
 C   1.75648002   2.25634741  -2.32645407
 H   0.30287522   0.71199757  -2.67400128
 C   1.60364863   3.46291229  -0.24933600
 C  -0.16943978   2.90688711   1.37473524
 H  -1.78172256   2.43585794   2.73336880
 C   2.23690598   3.25030431  -1.46529632
 H   2.23905665   2.09433163  -3.29333066
 H   1.95533715   4.24376340   0.43071285
 H   0.22822112   3.69789630   2.01983521
 H   3.09686808   3.85837765  -1.75350273
 O  -2.96471846   0.68735612   1.28425505
 O  -3.42225507  -0.94604612  -0.51728827
 H  -1.98373956   1.08254117  -1.10254040
 H  -0.64059971  -0.82080360  -1.58330997
 H  -3.29607408   0.03189906   0.49599812
 37
 Energy -920.4853019783  HoF 146.78 kcal
 C   2.08762282  -1.56793709   1.60497235
 C   1.08068691  -0.81378984   0.98854417
 C   0.06901752  -1.44128216   0.26773050
 C   0.06863439  -2.86055542   0.16832155
 C   1.10510167  -3.60029412   0.76809922
 C   2.11116197  -2.95864406   1.48343633
 H   2.86026410  -1.05753595   2.18487063
 H   1.10212551   0.27228529   1.08410255
 C  -0.99744619  -0.71454105  -0.53197868
 C  -1.02277403  -3.53808272  -0.49359326
 H   1.10187406  -4.68997338   0.67591925
 H   2.90742221  -3.53948865   1.95364095
 C  -2.16313250  -2.90719308  -0.89980520
 C  -2.31008660  -1.50080145  -0.62801086
 H  -0.95978438  -4.62815520  -0.57881419
 H  -3.04360064  -3.45963990  -1.23603248
 C  -1.20088765   0.83310041  -0.35653164
 C   0.01750106   1.65445128  -0.74499968
 C  -1.84326106   1.22447207   0.95233507
 C   0.65737724   1.47010663  -1.97005327
 C   0.48998582   2.67635334   0.12326270
 C  -1.27880479   2.21104983   1.78932676
 C   1.75893207   2.25507194  -2.32535429
 H   0.30267461   0.71486801  -2.67697277
 C   1.60723852   3.45838060  -0.24667730
 C  -0.16944083   2.90575266   1.37406874
 H  -1.78576180   2.43918967   2.72931532
 C   2.24119895   3.24639752  -1.46236653
 H   2.24178515   2.09359265  -3.29219895
 H   1.95991569   4.23729074   0.43503621
 H   0.22919691   3.69537517   2.02023070
 H   3.10286324   3.85280668  -1.74897207
 O  -2.97071204   0.69529853   1.28220776
 O  -3.42578973  -0.95258627  -0.50638036
 H  -1.98539705   1.08166309  -1.10554960
 H  -0.64580410  -0.82023785  -1.58351127
 H  -3.29989702   0.03323209   0.50238165
 37
 Energy -920.4853127621  HoF 146.77 kcal
 C   2.08462613  -1.56867595   1.61133675
 C   1.08003882  -0.81407352   0.99159092
 C   0.07013160  -1.44093499   0.26783359
 C   0.06964016  -2.86023798   0.16832897
 C   1.10386458  -3.60049651   0.77130179
 C   2.10788199  -2.95938226   1.48997598
 H   2.85577323  -1.05862350   2.19352000
 H   1.10190819   0.27195449   1.08679290
 C  -0.99484532  -0.71415957  -0.53405466
 C  -1.02084449  -3.53767000  -0.49515485
 H   1.09999908  -4.69022065   0.67958938
 H   2.90215385  -3.54069276   1.96294683
 C  -2.16110626  -2.90688002  -0.90188388
 C  -2.30784826  -1.50066873  -0.63004643
 H  -0.95740452  -4.62766126  -0.58106537
 H  -3.04078703  -3.45927900  -1.24018781
 C  -1.20134505   0.83370362  -0.35812856
 C   0.01584948   1.65590244  -0.74709601
 C  -1.84159966   1.22386892   0.95217252
 C   0.65255130   1.47430253  -1.97419180
 C   0.49176944   2.67478778   0.12294273
 C  -1.27549897   2.20850803   1.79026912
 C   1.75379524   2.25934734  -2.33028875
 H   0.29503574   0.72161057  -2.68244488
 C   1.60894705   3.45661614  -0.24767690
 C  -0.16555485   2.90251913   1.37508444
 H  -1.78058403   2.43508497   2.73162587
 C   2.23946435   3.24761344  -1.46570436
 H   2.23377316   2.10026990  -3.29896848
 H   1.96403785   4.23334123   0.43526957
 H   0.23459808   3.69060883   2.02218687
 H   3.10092056   3.85402338  -1.75292729
 O  -2.96822400   0.69340744   1.28375818
 O  -3.42322008  -0.95175862  -0.50912982
 H  -1.98837116   1.07934547  -1.10535173
 H  -0.64179592  -0.81848882  -1.58505960
 H  -3.29773029   0.03308848   0.50283473
 37
 Energy -920.4853224596  HoF 146.77 kcal
 C   2.08135795  -1.56609907   1.61705907
 C   1.07938863  -0.81188339   0.99257863
 C   0.07161521  -1.43921378   0.26645050
 C   0.07160580  -2.85863170   0.16783837
 C   1.10325783  -3.59854909   0.77558690
 C   2.10453599  -2.95695377   1.49770238
 H   2.85073385  -1.05548565   2.20109101
 H   1.10174999   0.27426318   1.08581143
 C  -0.99255433  -0.71357476  -0.53731561
 C  -1.01801432  -3.53680832  -0.49635141
 H   1.09866537  -4.68844647   0.68598264
 H   2.89638556  -3.53803973   1.97497628
 C  -2.15876937  -2.90670169  -0.90299591
 C  -2.30556967  -1.50052962  -0.63215795
 H  -0.95369354  -4.62672833  -0.58264173
 H  -3.03729209  -3.45945869  -1.24359580
 C  -1.20307145   0.83455671  -0.36060295
 C   0.01313476   1.65700703  -0.74959377
 C  -1.84125155   1.22345135   0.95094497
 C   0.64523347   1.47942004  -1.97955604
 C   0.49500788   2.66999533   0.12404268
 C  -1.27228950   2.20462132   1.79131549
 C   1.74715706   2.26348836  -2.33579330
 H   0.28248064   0.73170350  -2.69052026
 C   1.61321242   3.45030775  -0.24642203
 C  -0.16009691   2.89598834   1.37770357
 H  -1.77535479   2.42910059   2.73424786
 C   2.23880396   3.24583869  -1.46780042
 H   2.22298931   2.10816290  -3.30711792
 H   1.97255453   4.22287064   0.43905450
 H   0.24285470   3.68113267   2.02666166
 H   3.10083082   3.85142121  -1.75501597
 O  -2.96697646   0.69166731   1.28371360
 O  -3.42090236  -0.95118370  -0.51197818
 H  -1.99252468   1.07648493  -1.10628764
 H  -0.63864163  -0.81594899  -1.58807103
 H  -3.29655308   0.03275489   0.50105642
 37
 Energy -920.4853262758  HoF 146.76 kcal
 C   2.08138729  -1.56637082   1.61806205
 C   1.08041247  -0.81204749   0.99208179
 C   0.07257265  -1.43924610   0.26591109
 C   0.07241277  -2.85880354   0.16798354
 C   1.10294806  -3.59886349   0.77744999
 C   2.10376749  -2.95731566   1.50019081
 H   2.85073909  -1.05562519   2.20201992
 H   1.10382799   0.27407510   1.08417595
 C  -0.99189843  -0.71363240  -0.53776973
 C  -1.01736337  -3.53720036  -0.49562805
 H   1.09745914  -4.68886964   0.68923552
 H   2.89456150  -3.53847056   1.97912814
 C  -2.15823017  -2.90711500  -0.90182134
 C  -2.30466453  -1.50072465  -0.63217094
 H  -0.95311768  -4.62714032  -0.58169784
 H  -3.03658135  -3.45978871  -1.24300206
 C  -1.20346996   0.83498473  -0.36161120
 C   0.01226856   1.65810278  -0.75064698
 C  -1.84199307   1.22397476   0.94974358
 C   0.64277086   1.48240993  -1.98167833
 C   0.49618444   2.66857109   0.12468090
 C  -1.27229750   2.20421917   1.79091723
 C   1.74494305   2.26630074  -2.33762874
 H   0.27790911   0.73699841  -2.69401200
 C   1.61480635   3.44846312  -0.24532956
 C  -0.15883960   2.89414298   1.37857478
 H  -1.77523064   2.42804791   2.73408627
 C   2.23869483   3.24608531  -1.46795471
 H   2.21931166   2.11279282  -3.30995473
 H   1.97561166   4.21934741   0.44127843
 H   0.24505783   3.67816382   2.02829371
 H   3.10093908   3.85151186  -1.75484949
 O  -2.96724783   0.69170206   1.28240823
 O  -3.42021343  -0.95141030  -0.51256443
 H  -1.99259160   1.07557862  -1.10803349
 H  -0.63832691  -0.81555117  -1.58872509
 H  -3.29651981   0.03270279   0.49885677
 37
 Energy -920.4853301631  HoF 146.76 kcal
 C   2.08235648  -1.56429437   1.61679718
 C   1.08151601  -0.81056577   0.98988177
 C   0.07334673  -1.43856287   0.26487492
 C   0.07358030  -2.85820083   0.16775032
 C   1.10369757  -3.59765337   0.77862409
 C   2.10428539  -2.95540098   1.50109306
 H   2.85202621  -1.05280937   2.19969563
 H   1.10554672   0.27566043   1.08031245
 C  -0.99245363  -0.71360213  -0.53749568
 C  -1.01671558  -3.53730479  -0.49436962
 H   1.09765838  -4.68780841   0.69238808
 H   2.89451419  -3.53609367   1.98152512
 C  -2.15816510  -2.90766905  -0.89943881
 C  -2.30462122  -1.50088850  -0.63167224
 H  -0.95227022  -4.62726095  -0.57997515
 H  -3.03639024  -3.46034600  -1.24093905
 C  -1.20430323   0.83510329  -0.36226552
 C   0.01144566   1.65838051  -0.75115593
 C  -1.84443194   1.22488416   0.94796538
 C   0.64030767   1.48448743  -1.98322951
 C   0.49795944   2.66542730   0.12646166
 C  -1.27385517   2.20405294   1.79009876
 C   1.74338582   2.26751325  -2.33838355
 H   0.27247897   0.74220625  -2.69734649
 C   1.61767321   3.44419173  -0.24256819
 C  -0.15787579   2.89113088   1.38009616
 H  -1.77728514   2.42777328   2.73304629
 C   2.23988404   3.24386823  -1.46644266
 H   2.21631200   2.11597761  -3.31171803
 H   1.98038315   4.21295389   0.44541254
 H   0.24738781   3.67348360   2.03096464
 H   3.10286628   3.84860047  -1.75261024
 O  -2.96965650   0.69267433   1.27958237
 O  -3.42066723  -0.95203209  -0.51297038
 H  -1.99164571   1.07503215  -1.11071063
 H  -0.63985558  -0.81569883  -1.58891779
 H  -3.29841973   0.03279025   0.49563906
 37
 Energy -920.4853312996  HoF 146.76 kcal
 C   2.08362823  -1.56477172   1.61530424
 C   1.08233549  -0.81100669   0.98916668
 C   0.07350768  -1.43897230   0.26498732
 C   0.07365887  -2.85860635   0.16783944
 C   1.10406398  -3.59810903   0.77819106
 C   2.10520934  -2.95591324   1.49988992
 H   2.85389934  -1.05330672   2.19742629
 H   1.10653976   0.27520489   1.07954566
 C  -0.99292381  -0.71376532  -0.53640811
 C  -1.01713467  -3.53772306  -0.49337844
 H   1.09780747  -4.68828354   0.69220895
 H   2.89563646  -3.53665737   1.97993672
 C  -2.15872069  -2.90807960  -0.89789350
 C  -2.30496448  -1.50107724  -0.63104036
 H  -0.95286466  -4.62771323  -0.57868018
 H  -3.03717723  -3.46057377  -1.23909537
 C  -1.20407482   0.83490665  -0.36203879
 C   0.01173348   1.65845126  -0.75092514
 C  -1.84542887   1.22565080   0.94730239
 C   0.64085317   1.48461907  -1.98288039
 C   0.49807733   2.66535109   0.12693559
 C  -1.27540718   2.20531648   1.78920791
 C   1.74396978   2.26774159  -2.33771282
 H   0.27290027   0.74264773  -2.69724614
 C   1.61780665   3.44423968  -0.24178220
 C  -0.15869098   2.89159606   1.37997434
 H  -1.77951098   2.42963848   2.73165607
 C   2.24027620   3.24396792  -1.46552265
 H   2.21711227   2.11641165  -3.31097404
 H   1.98026295   4.21312654   0.44619221
 H   0.24646994   3.67387394   2.03100231
 H   3.10328043   3.84877995  -1.75146227
 O  -2.97077534   0.69355306   1.27834234
 O  -3.42111044  -0.95217514  -0.51296441
 H  -1.99028570   1.07506818  -1.11164569
 H  -0.64071894  -0.81649047  -1.58800940
 H  -3.29924030   0.03307977   0.49455045
 37
 Energy -920.485331901  HoF 146.76 kcal
 C   2.08436126  -1.56466376   1.61429663
 C   1.08243789  -0.81098265   0.98910694
 C   0.07339626  -1.43903088   0.26526636
 C   0.07370724  -2.85859704   0.16773749
 C   1.10464925  -3.59802578   0.77731109
 C   2.10612057  -2.95579830   1.49851410
 H   2.85491714  -1.05322040   2.19605812
 H   1.10620775   0.27522563   1.07993496
 C  -0.99336926  -0.71377332  -0.53554839
 C  -1.01736880  -3.53771278  -0.49298157
 H   1.09860933  -4.68817788   0.69103367
 H   2.89698513  -3.53651308   1.97787627
 C  -2.15916194  -2.90817458  -0.89706912
 C  -2.30543512  -1.50106741  -0.63079230
 H  -0.95308099  -4.62770825  -0.57822193
 H  -3.03771457  -3.46063641  -1.23806593
 C  -1.20395746   0.83466521  -0.36166344
 C   0.01203221   1.65804543  -0.75049922
 C  -1.84612792   1.22614070   0.94705451
 C   0.64147595   1.48388387  -1.98224011
 C   0.49817820   2.66509410   0.12731948
 C  -1.27660591   2.20627665   1.78864343
 C   1.74461537   2.26700165  -2.33698782
 H   0.27358569   0.74185464  -2.69657461
 C   1.61786334   3.44407025  -0.24139201
 C  -0.15928117   2.89192319   1.37985398
 H  -1.78116022   2.43127603   2.73068356
 C   2.24065449   3.24347389  -1.46491282
 H   2.21801813   2.11551161  -3.31009935
 H   1.97998282   4.21330923   0.44635872
 H   0.24579586   3.67417270   2.03097444
 H   3.10364273   3.84830778  -1.75085850
 O  -2.97171075   0.69418728   1.27778853
 O  -3.42154161  -0.95197798  -0.51335896
 H  -1.98965889   1.07520182  -1.11173224
 H  -0.64115083  -0.81702259  -1.58715889
 H  -3.29991116   0.03346142   0.49434495
 37
 Energy -920.4853208179  HoF 146.77 kcal
 C   2.08474555  -1.56499960   1.61390194
 C   1.08234540  -0.81127282   0.98956854
 C   0.07325729  -1.43921131   0.26566950
 C   0.07367433  -2.85872799   0.16769185
 C   1.10505153  -3.59821864   0.77650302
 C   2.10674542  -2.95609844   1.49746213
 H   2.85541820  -1.05369865   2.19563205
 H   1.10566152   0.27489520   1.08110592
 C  -0.99352717  -0.71384235  -0.53498130
 C  -1.01759643  -3.53775898  -0.49271474
 H   1.09923103  -4.68833068   0.68968986
 H   2.89800486  -3.53686305   1.97611143
 C  -2.15953687  -2.90824813  -0.89644892
 C  -2.30573307  -1.50106718  -0.63069609
 H  -0.95334680  -4.62775690  -0.57798351
 H  -3.03813783  -3.46072849  -1.23728392
 C  -1.20376598   0.83451056  -0.36145442
 C   0.01232987   1.65777032  -0.75017435
 C  -1.84635107   1.22653952   0.94690654
 C   0.64209810   1.48329861  -1.98170447
 C   0.49823370   2.66512332   0.12748072
 C  -1.27739355   2.20719474   1.78815133
 C   1.74509565   2.26657773  -2.33651360
 H   0.27444675   0.74104112  -2.69592064
 C   1.61768427   3.44437848  -0.24138288
 C  -0.15969465   2.89246268   1.37961562
 H  -1.78224813   2.43271954   2.72989944
 C   2.24074882   3.24349531  -1.46470307
 H   2.21871044   2.11489202  -3.30949263
 H   1.97935823   4.21407571   0.44608912
 H   0.24524793   3.67477326   2.03075079
 H   3.10356145   3.84851342  -1.75078576
 O  -2.97202827   0.69453334   1.27761564
 O  -3.42170026  -0.95161384  -0.51392011
 H  -1.98943580   1.07518889  -1.11156440
 H  -0.64109589  -0.81737521  -1.58651414
 H  -3.30005857   0.03382850   0.49439352
 37
 Energy -920.4853212224  HoF 146.77 kcal
 C   2.08454180  -1.56465720   1.61418974
 C   1.08180440  -0.81097866   0.99034969
 C   0.07305764  -1.43887379   0.26593753
 C   0.07401320  -2.85833109   0.16709595
 C   1.10580357  -3.59773184   0.77532156
 C   2.10724162  -2.95564406   1.49668469
 H   2.85489434  -1.05340134   2.19638430
 H   1.10457134   0.27509161   1.08269202
 C  -0.99381612  -0.71359943  -0.53469185
 C  -1.01691637  -3.53744865  -0.49387400
 H   1.10056448  -4.68777657   0.68764499
 H   2.89884943  -3.53636000   1.97481794
 C  -2.15914302  -2.90802967  -0.89709719
 C  -2.30581576  -1.50106682  -0.63029337
 H  -0.95219145  -4.62737192  -0.57996269
 H  -3.03766249  -3.46055945  -1.23809272
 C  -1.20425751   0.83477532  -0.36101549
 C   0.01209436   1.65752089  -0.74970915
 C  -1.84677823   1.22706600   0.94724313
 C   0.64199072   1.48209851  -1.98097184
 C   0.49798296   2.66525457   0.12744931
 C  -1.27778364   2.20793398   1.78822696
 C   1.74539176   2.26462831  -2.33595884
 H   0.27428442   0.73950014  -2.69479385
 C   1.61773156   3.44397602  -0.24169402
 C  -0.16009075   2.89313688   1.37946738
 H  -1.78274598   2.43374842   2.72984412
 C   2.24112381   3.24204265  -1.46471787
 H   2.21926537   2.11203663  -3.30866795
 H   1.97936390   4.21400246   0.44542361
 H   0.24479124   3.67569728   2.03033103
 H   3.10420637   3.84659003  -1.75097908
 O  -2.97269174   0.69552567   1.27805950
 O  -3.42185601  -0.95186964  -0.51270643
 H  -1.99000293   1.07545596  -1.11103553
 H  -0.64145524  -0.81658056  -1.58626431
 H  -3.30036102   0.03419933   0.49536272
 37
 Energy -920.4853214466  HoF 146.77 kcal
 C   2.08430482  -1.56456051   1.61449847
 C   1.08123451  -0.81088857   0.99117867
 C   0.07280481  -1.43872672   0.26629519
 C   0.07420437  -2.85812516   0.16668910
 C   1.10637132  -3.59749045   0.77431947
 C   2.10761768  -2.95545505   1.49599933
 H   2.85438574  -1.05338100   2.19711791
 H   1.10345457   0.27511646   1.08432308
 C  -0.99406645  -0.71352484  -0.53433260
 C  -1.01651581  -3.53727192  -0.49463797
 H   1.10164087  -4.68747616   0.68585655
 H   2.89956059  -3.53615131   1.97360231
 C  -2.15903676  -2.90795368  -0.89723642
 C  -2.30598531  -1.50113311  -0.62983374
 H  -0.95141162  -4.62711575  -0.58143024
 H  -3.03752088  -3.46048341  -1.23834071
 C  -1.20455603   0.83491060  -0.36077409
 C   0.01196098   1.65739060  -0.74953732
 C  -1.84689375   1.22741491   0.94744710
 C   0.64202627   1.48141353  -1.98061712
 C   0.49784941   2.66536920   0.12733403
 C  -1.27804042   2.20861085   1.78812199
 C   1.74578913   2.26340597  -2.33557274
 H   0.27425978   0.73871038  -2.69429179
 C   1.61771330   3.44386498  -0.24196275
 C  -0.16037126   2.89373946   1.37917941
 H  -1.78302503   2.43466192   2.72967005
 C   2.24144836   3.24119479  -1.46468639
 H   2.21999318   2.11021673  -3.30802702
 H   1.97915621   4.21423182   0.44487474
 H   0.24443363   3.67652635   2.02982105
 H   3.10468489   3.84549073  -1.75100452
 O  -2.97284904   0.69599105   1.27843017
 O  -3.42204563  -0.95202941  -0.51181826
 H  -1.99041408   1.07546585  -1.11071766
 H  -0.64167447  -0.81633751  -1.58589401
 H  -3.30048787   0.03437841   0.49595674
 37
 Energy -920.4853216614  HoF 146.77 kcal
 C   2.08405258  -1.56439078   1.61484199
 C   1.08055115  -0.81073148   0.99218003
 C   0.07251118  -1.43851388   0.26673810
 C   0.07448446  -2.85784886   0.16621388
 C   1.10711690  -3.59716965   0.77310518
 C   2.10813160  -2.95517238   1.49514880
 H   2.85379566  -1.05329571   2.19798097
 H   1.10208665   0.27520459   1.08632631
 C  -0.99439624  -0.71342576  -0.53386307
 C  -1.01607071  -3.53699432  -0.49541263
 H   1.10299964  -4.68708395   0.68371772
 H   2.90049906  -3.53582313   1.97210169
 C  -2.15904706  -2.90785703  -0.89703758
 C  -2.30623570  -1.50116381  -0.62920153
 H  -0.95051032  -4.62673555  -0.58306418
 H  -3.03745657  -3.46041987  -1.23828952
 C  -1.20493641   0.83509675  -0.36059592
 C   0.01175150   1.65727412  -0.74946698
 C  -1.84713015   1.22776523   0.94762851
 C   0.64198657   1.48079568  -1.98038834
 C   0.49779333   2.66530670   0.12724957
 C  -1.27847556   2.20945084   1.78788963
 C   1.74632315   2.26205377  -2.33515408
 H   0.27395558   0.73823132  -2.69407427
 C   1.61780754   3.44354550  -0.24215649
 C  -0.16071068   2.89434708   1.37882682
 H  -1.78345530   2.43575348   2.72937780
 C   2.24196061   3.24009581  -1.46453204
 H   2.22091646   2.10825648  -3.30732316
 H   1.97905291   4.21426832   0.44438601
 H   0.24405736   3.67735729   2.02922602
 H   3.10541127   3.84408460  -1.75084982
 O  -2.97299516   0.69628863   1.27884394
 O  -3.42234100  -0.95218150  -0.51090825
 H  -1.99085865   1.07547165  -1.11051580
 H  -0.64195858  -0.81626060  -1.58539674
 H  -3.30066707   0.03442044   0.49644744
 37
 Energy -920.485321755  HoF 146.77 kcal
 C   2.08401416  -1.56424914   1.61480185
 C   1.08028302  -0.81061527   0.99246262
 C   0.07237492  -1.43840684   0.26686399
 C   0.07461862  -2.85772877   0.16598618
 C   1.10749086  -3.59700436   0.77251180
 C   2.10844117  -2.95498129   1.49463137
 H   2.85362175  -1.05316761   2.19813206
 H   1.10152899   0.27529725   1.08702613
 C  -0.99462199  -0.71339235  -0.53367502
 C  -1.01594282  -3.53687316  -0.49562302
 H   1.10363547  -4.68688968   0.68276478
 H   2.90103361  -3.53558072   1.97127202
 C  -2.15921406  -2.90787100  -0.89661980
 C  -2.30642303  -1.50118924  -0.62880021
 H  -0.95019075  -4.62657276  -0.58362798
 H  -3.03755920  -3.46050613  -1.23790812
 C  -1.20511630   0.83517943  -0.36060259
 C   0.01164457   1.65725441  -0.74946368
 C  -1.84729477   1.22790415   0.94764702
 C   0.64200451   1.48061486  -1.98030761
 C   0.49781075   2.66520597   0.12727740
 C  -1.27881023   2.20992507   1.78767474
 C   1.74670888   2.26147352  -2.33485723
 H   0.27379438   0.73823565  -2.69409804
 C   1.61791795   3.44332334  -0.24208288
 C  -0.16094999   2.89465385   1.37864653
 H  -1.78381078   2.43631872   2.72913066
 C   2.24233401   3.23953823  -1.46426402
 H   2.22149590   2.10743228  -3.30689276
 H   1.97907915   4.21418930   0.44434429
 H   0.24378483   3.67777816   2.02892873
 H   3.10591369   3.84337528  -1.75051612
 O  -2.97301336   0.69627889   1.27896267
 O  -3.42257233  -0.95228154  -0.51048040
 H  -1.99100225   1.07548461  -1.11057196
 H  -0.64224946  -0.81643078  -1.58520833
 H  -3.30075988   0.03427764   0.49653493
 37
 Energy -920.4853217931  HoF 146.77 kcal
 C   2.08407174  -1.56417749   1.61463980
 C   1.08028413  -0.81055756   0.99236188
 C   0.07236127  -1.43837088   0.26681067
 C   0.07466143  -2.85770108   0.16591155
 C   1.10759443  -3.59695356   0.77234879
 C   2.10856234  -2.95489971   1.49442370
 H   2.85365744  -1.05308363   2.19798894
 H   1.10151144   0.27535604   1.08696615
 C  -0.99472000  -0.71336945  -0.53366790
 C  -1.01595478  -3.53683746  -0.49560029
 H   1.10377457  -4.68683597   0.68257456
 H   2.90121556  -3.53547164   1.97099683
 C  -2.15935067  -2.90789285  -0.89631929
 C  -2.30650883  -1.50118294  -0.62862365
 H  -0.95018377  -4.62653286  -0.58364854
 H  -3.03764821  -3.46058184  -1.23762775
 C  -1.20516622   0.83520078  -0.36063205
 C   0.01161332   1.65726291  -0.74947317
 C  -1.84739071   1.22790179   0.94764942
 C   0.64205807   1.48060418  -1.98028178
 C   0.49781263   2.66515350   0.12731903
 C  -1.27900515   2.21010241   1.78756228
 C   1.74691406   2.26132884  -2.33470423
 H   0.27381422   0.73829571  -2.69412973
 C   1.61796942   3.44322154  -0.24196587
 C  -0.16111275   2.89478026   1.37857707
 H  -1.78402431   2.43649346   2.72901007
 C   2.24251863   3.23935096  -1.46406715
 H   2.22174515   2.10724914  -3.30671213
 H   1.97912682   4.21410078   0.44444797
 H   0.24358343   3.67796595   2.02880777
 H   3.10615077   3.84314309  -1.75025921
 O  -2.97300195   0.69616556   1.27899493
 O  -3.42269144  -0.95232390  -0.51034841
 H  -1.99100165   1.07556546  -1.11063106
 H  -0.64245579  -0.81658915  -1.58522083
 H  -3.30078464   0.03411960   0.49652165
 OPTIMIZATION CONVERGED in 23 steps!
