 38
 Energy -920.7269729955 Gradient 0.00005633  HoF 363.63 kcal
 C  -0.10574590   2.37380908   0.63732032
 C  -1.13942616   1.29704703   0.50711188
 C  -0.85943858   0.07318528  -0.10442310
 C   0.48727725  -0.25670629  -0.67266491
 C   1.33943025  -1.19814214  -0.09152722
 C   0.96332088  -1.94990049   1.14870969
 C   1.97882437  -2.85362666   1.72804783
 C   3.18499619  -3.07492300   1.12353453
 C   3.48093944  -2.40798168  -0.08723898
 C   2.60859470  -1.49406728  -0.69965389
 C   2.97864683  -0.84872752  -1.91404564
 C   2.13615554   0.06245345  -2.49778264
 C   0.89810984   0.36887137  -1.88427883
 C  -0.48528749   3.59157082   1.38341575
 C  -1.74958274   3.78359694   1.86711825
 C  -2.72473353   2.78084758   1.66239079
 C  -2.46008147   1.56706108   1.00827011
 C  -3.48936423   0.59582866   0.84886680
 C  -3.22293042  -0.59961994   0.23187454
 C  -1.91641580  -0.87169755  -0.23927726
 O  -1.60913915  -2.03391835  -0.83161707
 O   0.05373943   1.26613488  -2.41155566
 H   0.17277247   2.71178414  -0.38850511
 H   0.07906481  -2.58726432   0.91204545
 H   1.71853346  -3.37126686   2.65700129
 H   3.91490129  -3.76246380   1.55627428
 H   4.44227755  -2.60786683  -0.57394976
 H   3.94024471  -1.08597784  -2.37715828
 H   2.41514441   0.55595730  -3.43408846
 H   0.28318044   4.36048204   1.51346152
 H  -2.01692219   4.69947236   2.39855326
 H  -3.74021127   2.95354048   2.03655505
 H  -4.49400051   0.81139993   1.22254838
 H  -4.01319346  -1.34582272   0.10270847
 H  -2.40401032  -2.60035501  -0.93448773
 H   0.38714676   1.60454676  -3.27039902
 H   0.85166508   1.97764284   1.03224033
 H   0.57325264  -1.27351247   1.93601770
 38
 Energy -920.7269403859 Gradient 0.00010880  HoF 363.65 kcal
 C  -0.11274879   2.38576603   0.63029123
 C  -1.14095462   1.30302408   0.50796724
 C  -0.85456853   0.07461475  -0.09271116
 C   0.49229156  -0.25348540  -0.66218034
 C   1.34187891  -1.20416314  -0.09102116
 C   0.96550581  -1.96555470   1.14311123
 C   1.97544671  -2.88364705   1.70878362
 C   3.17793901  -3.10801418   1.09789251
 C   3.47570024  -2.42828508  -0.10502463
 C   2.60826115  -1.50090183  -0.70442183
 C   2.98056034  -0.84489731  -1.91224832
 C   2.14178723   0.07607764  -2.48562660
 C   0.90527010   0.38099695  -1.86859663
 C  -0.50044284   3.61090416   1.35939032
 C  -1.76739384   3.80369269   1.83601464
 C  -2.73630894   2.79308483   1.64220255
 C  -2.46357638   1.57230497   1.00416908
 C  -3.48823047   0.59482596   0.85450841
 C  -3.21559814  -0.60548012   0.24999900
 C  -1.90799055  -0.87562087  -0.21891036
 O  -1.59730246  -2.04231747  -0.80147277
 O   0.06440942   1.28607252  -2.38901935
 H   0.16893375   2.71234094  -0.39833304
 H   0.07489964  -2.59289120   0.90361344
 H   1.71401836  -3.40930776   2.63291105
 H   3.90350525  -3.80655020   1.52019397
 H   4.43437789  -2.62882752  -0.59667572
 H   3.94047012  -1.08213080  -2.37880069
 H   2.42208445   0.57789530  -3.41711410
 H   0.26426085   4.38467842   1.48254644
 H  -2.04091298   4.72524824   2.35433703
 H  -3.75366864   2.96487896   2.01159804
 H  -4.49414625   0.80960673   1.22516032
 H  -4.00213685  -1.35683501   0.12803954
 H  -2.39112797  -2.61079500  -0.90129053
 H   0.39814170   1.62760952  -3.24649968
 H   0.84455006   1.99857363   1.03445592
 H   0.58440485  -1.29395952   1.93896729
 38
 Energy -920.7268734172 Gradient 0.00016064  HoF 363.69 kcal
 C  -0.11989802   2.39615953   0.62577619
 C  -1.14298539   1.30804855   0.50941738
 C  -0.84991771   0.07528346  -0.08053156
 C   0.49741494  -0.25032833  -0.65089001
 C   1.34518071  -1.20955140  -0.08984213
 C   0.96903363  -1.98171954   1.13753145
 C   1.97366211  -2.91417697   1.68840977
 C   3.17224891  -3.14085499   1.07050443
 C   3.47184522  -2.44672225  -0.12337981
 C   2.60915766  -1.50561448  -0.70849101
 C   2.98392913  -0.83756814  -1.90876994
 C   2.14811925   0.09245801  -2.47153300
 C   0.91217897   0.39360570  -1.85184143
 C  -0.51618750   3.62845740   1.33755218
 C  -1.78678202   3.82277439   1.80400551
 C  -2.74952498   2.80484799   1.61968927
 C  -2.46809242   1.57691399   0.99899611
 C  -3.48803990   0.59332654   0.85845635
 C  -3.20869903  -0.61184821   0.26710399
 C  -1.89977632  -0.88001800  -0.19896165
 O  -1.58594481  -2.05072279  -0.77260024
 O   0.07354346   1.30464667  -2.36643817
 H   0.16589574   2.71229535  -0.40497384
 H   0.07281744  -2.59970239   0.89470047
 H   1.71130515  -3.44876303   2.60715013
 H   3.89347857  -3.85067401   1.48123495
 H   4.42801688  -2.64685254  -0.62004723
 H   3.94271020  -1.07328377  -2.37838048
 H   2.42972460   0.60342735  -3.39763636
 H   0.24507196   4.40642295   1.45564160
 H  -2.06710234   4.75006398   2.30825973
 H  -3.76936279   2.97627628   1.98238420
 H  -4.49557190   0.80745690   1.22504943
 H  -3.99140361  -1.36828990   0.15192870
 H  -2.37904866  -2.62073500  -0.86957998
 H   0.40834038   1.64979822  -3.22206120
 H   0.83662560   2.01702733   1.03939530
 H   0.59623107  -1.31618532   1.94245198
 38
 Energy -920.7267621241 Gradient 0.00022088  HoF 363.76 kcal
 C  -0.12605655   2.40501804   0.62383302
 C  -1.14476582   1.31238498   0.51187161
 C  -0.84551101   0.07533754  -0.06747239
 C   0.50223327  -0.24822234  -0.63882619
 C   1.34899079  -1.21521327  -0.08810703
 C   0.97391520  -1.99857861   1.13240301
 C   1.97332985  -2.94568814   1.66697563
 C   3.16823933  -3.17302453   1.04204056
 C   3.46964868  -2.46299697  -0.14169385
 C   2.61101099  -1.50888915  -0.71191255
 C   2.98796796  -0.82793020  -1.90408265
 C   2.15411955   0.10980748  -2.45649862
 C   0.91803653   0.40509887  -1.83457999
 C  -0.53158673   3.64533854   1.31573734
 C  -1.80642356   3.84227023   1.76950146
 C  -2.76308300   2.81726616   1.59485847
 C  -2.47273371   1.58173918   0.99327792
 C  -3.48846284   0.59279081   0.86132600
 C  -3.20276130  -0.61737407   0.28361828
 C  -1.89246496  -0.88416278  -0.17908552
 O  -1.57569378  -2.05860889  -0.74414417
 O   0.07976987   1.31994830  -2.34390445
 H   0.16767815   2.70926268  -0.40819935
 H   0.07133438  -2.60631420   0.88739240
 H   1.71022482  -3.49023412   2.57964362
 H   3.88543561  -3.89388365   1.44041589
 H   4.42376002  -2.66108066  -0.64311998
 H   3.94613731  -1.06079226  -2.37632153
 H   2.43645141   0.63031390  -3.37706729
 H   0.22656220   4.42703779   1.42920685
 H  -2.09384311   4.77582732   2.25793305
 H  -3.78574203   2.98894989   1.94938661
 H  -4.49777571   0.80696968   1.22289887
 H  -3.98200644  -1.37827804   0.17470077
 H  -2.36745186  -2.63119800  -0.83674669
 H   0.41560292   1.67077751  -3.19681162
 H   0.82794162   2.03391374   1.05047736
 H   0.61082754  -1.33945184   1.94709543
 38
 Energy -920.7266145459 Gradient 0.00028372  HoF 363.86 kcal
 C  -0.13119009   2.41256081   0.62292394
 C  -1.14634740   1.31624567   0.51476542
 C  -0.84145256   0.07471237  -0.05361912
 C   0.50672747  -0.24666282  -0.62598468
 C   1.35285461  -1.22114589  -0.08598013
 C   0.97856672  -2.01771490   1.12613904
 C   1.97367163  -2.97795299   1.64452958
 C   3.16550906  -3.20415287   1.01314632
 C   3.46862976  -2.47745262  -0.15962247
 C   2.61350116  -1.51097554  -0.71451040
 C   2.99271844  -0.81631860  -1.89784600
 C   2.15983972   0.12796766  -2.44011105
 C   0.92296835   0.41596646  -1.81674058
 C  -0.54547403   3.66118698   1.29398050
 C  -1.82476135   3.86174329   1.73361044
 C  -2.77601091   2.83049900   1.56837086
 C  -2.47725571   1.58712448   0.98696581
 C  -3.48938667   0.59357457   0.86342146
 C  -3.19773222  -0.62174678   0.29998314
 C  -1.88606620  -0.88817852  -0.15880165
 O  -1.56739671  -2.06636092  -0.71579940
 O   0.08410822   1.33311336  -2.32189058
 H   0.17204694   2.70453429  -0.40978905
 H   0.07120182  -2.61658822   0.87709836
 H   1.70969999  -3.53334084   2.55040477
 H   3.87912956  -3.93528018   1.39899730
 H   4.42107903  -2.67221521  -0.66548612
 H   3.95091125  -1.04490897  -2.37211431
 H   2.44274044   0.65827034  -3.35490986
 H   0.21004509   4.44601604   1.40332482
 H  -2.11894229   4.80173682   2.20536650
 H  -3.80161769   3.00329406   1.91371222
 H  -4.50057103   0.80850994   1.21925945
 H  -3.97399502  -1.38660472   0.19728520
 H  -2.35892001  -2.63970208  -0.80590911
 H   0.42050972   1.68794683  -3.17290942
 H   0.81917717   2.04881899   1.06391404
 H   0.62275957  -1.36680286   1.95072883
 38
 Energy -920.7264137839 Gradient 0.00035675  HoF 363.98 kcal
 C  -0.13534961   2.41870475   0.62315157
 C  -1.14771571   1.31947477   0.51807879
 C  -0.83788064   0.07342907  -0.03944035
 C   0.51079982  -0.24577459  -0.61275357
 C   1.35704974  -1.22688297  -0.08334462
 C   0.98401315  -2.03688687   1.12018357
 C   1.97436989  -3.01104436   1.62080916
 C   3.16336249  -3.23495273   0.98307499
 C   3.46876865  -2.48992421  -0.17719976
 C   2.61682898  -1.51146037  -0.71617216
 C   2.99818371  -0.80251054  -1.89012558
 C   2.16522363   0.14688913  -2.42289285
 C   0.92681731   0.42584480  -1.79884894
 C  -0.55768048   3.67562537   1.27291914
 C  -1.84160105   3.88083372   1.69673085
 C  -2.78819851   2.84424440   1.54038894
 C  -2.48161882   1.59291874   0.98010672
 C  -3.49082645   0.59561232   0.86451504
 C  -3.19378560  -0.62505000   0.31591041
 C  -1.88077198  -0.89207537  -0.13847385
 O  -1.56077143  -2.07422836  -0.68703283
 O   0.08606855   1.34363843  -2.30060474
 H   0.17774061   2.69850514  -0.40985213
 H   0.07099876  -2.62568560   0.86807306
 H   1.70935124  -3.57830481   2.51898828
 H   3.87328612  -3.97657643   1.35547901
 H   4.42005081  -2.68002797  -0.68700811
 H   3.95694416  -1.02557314  -2.36582296
 H   2.44843149   0.68714358  -3.33175549
 H   0.19598451   4.46273180   1.37878592
 H  -2.14209387   4.82736955   2.15111572
 H  -3.81690649   3.01896970   1.87539371
 H  -4.50391642   0.81208391   1.21389176
 H  -3.96752047  -1.39321324   0.21918192
 H  -2.35225187  -2.64804789  -0.77449200
 H   0.42201819   1.70167973  -3.15046902
 H   0.81084450   2.06179203   1.07853497
 H   0.63701815  -1.39437171   1.95519228
 38
 Energy -920.7261604 Gradient 0.00043071  HoF 364.14 kcal
 C  -0.13808456   2.42303541   0.62546626
 C  -1.14872030   1.32197838   0.52202970
 C  -0.83495971   0.07161736  -0.02532794
 C   0.51392306  -0.24611179  -0.59987431
 C   1.36106252  -1.23276065  -0.08055459
 C   0.98960685  -2.05667121   1.11395638
 C   1.97529087  -3.04464592   1.59583342
 C   3.16194357  -3.26476708   0.95226342
 C   3.47002945  -2.50017971  -0.19414790
 C   2.62077637  -1.51042865  -0.71687182
 C   3.00454037  -0.78634004  -1.88057337
 C   2.17056205   0.16681053  -2.40456022
 C   0.92965473   0.43472170  -1.78112621
 C  -0.56821432   3.68883698   1.25216064
 C  -1.85691091   3.89958273   1.65851308
 C  -2.79944009   2.85822876   1.51131770
 C  -2.48557465   1.59880431   0.97317955
 C  -3.49259660   0.59858461   0.86515741
 C  -3.19104979  -0.62739700   0.33138999
 C  -1.87678347  -0.89574728  -0.11840269
 O  -1.55604773  -2.08186265  -0.65861885
 O   0.08607593   1.35182841  -2.28024431
 H   0.18813625   2.68999227  -0.40666924
 H   0.07028260  -2.63454046   0.85996080
 H   1.70897496  -3.62468068   2.48545913
 H   3.86832466  -4.01655836   1.31071362
 H   4.42080682  -2.68411890  -0.70714219
 H   3.96479069  -1.00222913  -2.35656389
 H   2.45405272   0.71747638  -3.30707184
 H   0.18397559   4.47775014   1.35507424
 H  -2.16339783   4.85289927   2.09429555
 H  -3.83127270   3.03561657   1.83515563
 H  -4.50750586   0.81733728   1.20776563
 H  -3.96284705  -1.39827128   0.24051580
 H  -2.34759780  -2.65593608  -0.74362943
 H   0.42195849   1.71384462  -3.12841945
 H   0.80216157   2.07242142   1.09785495
 H   0.65278914  -1.42297129   1.96002857
 38
 Energy -920.7258445421 Gradient 0.00051054  HoF 364.34 kcal
 C  -0.13989352   2.42606249   0.62847727
 C  -1.14962909   1.32401671   0.52586282
 C  -0.83258745   0.06926182  -0.01129594
 C   0.51670529  -0.24684811  -0.58684820
 C   1.36506404  -1.23851371  -0.07750393
 C   0.99490634  -2.07730744   1.10700111
 C   1.97610394  -3.07854620   1.56973213
 C   3.16095711  -3.29357992   0.92098500
 C   3.47222927  -2.50848931  -0.21026069
 C   2.62537488  -1.50796622  -0.71649297
 C   3.01176590  -0.76804534  -1.86913687
 C   2.17603283   0.18775310  -2.38508145
 C   0.93172779   0.44295447  -1.76352051
 C  -0.57703025   3.70074628   1.23145824
 C  -1.87028360   3.91763269   1.61969136
 C  -2.80945913   2.87224946   1.48169352
 C  -2.48926597   1.60489500   0.96603766
 C  -3.49467321   0.60236867   0.86566114
 C  -3.18921538  -0.62894312   0.34688973
 C  -1.87390458  -0.89924081  -0.09860671
 O  -1.55324281  -2.08948962  -0.63051447
 O   0.08409182   1.35766055  -2.26090866
 H   0.20173704   2.67972457  -0.40171471
 H   0.07002761  -2.64471170   0.85003463
 H   1.70825633  -3.67206234   2.44993798
 H   3.86393327  -4.05518585   1.26512308
 H   4.42304639  -2.68511128  -0.72573804
 H   3.97409561  -0.97568292  -2.34455579
 H   2.45988677   0.74905020  -3.28092157
 H   0.17435694   4.49081399   1.33147892
 H  -2.18208593   4.87768021   2.03651598
 H  -3.84424519   3.05268942   1.79417989
 H  -4.51129505   0.82365033   1.20143129
 H  -3.95937303  -1.40209267   0.26198984
 H  -2.34557055  -2.66280839  -0.71366782
 H   0.41944952   1.72360679  -3.10760760
 H   0.79285877   2.08107106   1.11971715
 H   0.66708101  -1.45351651   1.96411325
 38
 Energy -920.7254643721 Gradient 0.00059790  HoF 364.58 kcal
 C  -0.14105663   2.42824127   0.63162753
 C  -1.15046706   1.32563940   0.52969315
 C  -0.83077417   0.06649911   0.00261897
 C   0.51886269  -0.24816125  -0.57383157
 C   1.36894964  -1.24417834  -0.07422814
 C   1.00029856  -2.09798438   1.09996646
 C   1.97683927  -3.11257364   1.54256451
 C   3.16021395  -3.32160387   0.88898830
 C   3.47522520  -2.51507038  -0.22568695
 C   2.63048944  -1.50427342  -0.71506278
 C   3.01967210  -0.74799871  -1.85590212
 C   2.18142901   0.20928625  -2.36447795
 C   0.93309871   0.45050627  -1.74595163
 C  -0.58434549   3.71155383   1.21107436
 C  -1.88195370   3.93494752   1.58061682
 C  -2.81842246   2.88624287   1.45153434
 C  -2.49268676   1.61108886   0.95865979
 C  -3.49693309   0.60676646   0.86610754
 C  -3.18813245  -0.62987401   0.36255147
 C  -1.87194695  -0.90273800  -0.07873577
 O  -1.55205496  -2.09697620  -0.60270282
 O   0.08070968   1.36122255  -2.24330492
 H   0.21527414   2.66898770  -0.39637783
 H   0.06942297  -2.65437371   0.84098827
 H   1.70717342  -3.72019035   2.41257861
 H   3.85970898  -4.09290033   1.21826091
 H   4.42665193  -2.68329074  -0.74284241
 H   3.98471244  -0.94621076  -2.32983651
 H   2.46546131   0.78122958  -3.25351237
 H   0.16649988   4.50241277   1.30892559
 H  -2.19847685   4.90149103   1.97840030
 H  -3.85605462   3.07019977   1.75232232
 H  -4.51514828   0.83105189   1.19497379
 H  -3.95711724  -1.40491436   0.28378587
 H  -2.34520204  -2.66955431  -0.68330728
 H   0.41676316   1.73170156  -3.08773326
 H   0.78407234   2.08866064   1.14088272
 H   0.68234588  -1.48461837   1.96852772
 38
 Energy -920.7250253116 Gradient 0.00068470  HoF 364.85 kcal
 C  -0.14161741   2.42958700   0.63542984
 C  -1.15119768   1.32695694   0.53329406
 C  -0.82944932   0.06347294   0.01618285
 C   0.52060339  -0.25002248  -0.56109169
 C   1.37279680  -1.24968067  -0.07076902
 C   1.00573012  -2.11867948   1.09282807
 C   1.97754350  -3.14648885   1.51445013
 C   3.15966151  -3.34869887   0.85638250
 C   3.47879987  -2.52009478  -0.24045547
 C   2.63612172  -1.49933171  -0.71271660
 C   3.02836550  -0.72622097  -1.84095907
 C   2.18686954   0.23137263  -2.34316470
 C   0.93364849   0.45702003  -1.72901011
 C  -0.59048008   3.72137834   1.19100750
 C  -1.89216112   3.95149451   1.54149013
 C  -2.82640545   2.89993323   1.42135694
 C  -2.49583513   1.61733050   0.95117061
 C  -3.49938497   0.61173826   0.86636657
 C  -3.18778686  -0.63021854   0.37812401
 C  -1.87084790  -0.90602555  -0.05913282
 O  -1.55198430  -2.10429761  -0.57508687
 O   0.07566488   1.36249323  -2.22690278
 H   0.23097853   2.65760268  -0.38933187
 H   0.06827903  -2.66310140   0.83316595
 H   1.70598207  -3.76858138   2.37357281
 H   3.85571510  -4.12952270   1.17018022
 H   4.43120822  -2.67938148  -0.75862759
 H   3.99677483  -0.91393728  -2.31225496
 H   2.47121962   0.81424831  -3.22497511
 H   0.16038537   4.51252992   1.28651426
 H  -2.21287420   4.92434153   1.92008068
 H  -3.86669482   3.08753238   1.71049405
 H  -4.51905385   0.83935856   1.18830708
 H  -3.95580818  -1.40674947   0.30549834
 H  -2.34578334  -2.67665147  -0.65095547
 H   0.41182456   1.73703403  -3.06948321
 H   0.77465842   2.09495992   1.16383135
 H   0.69946068  -1.51525794   1.97274872
 38
 Energy -920.7245143666 Gradient 0.00077428  HoF 365.17 kcal
 C  -0.14177028   2.43035558   0.63931528
 C  -1.15195140   1.32802602   0.53683500
 C  -0.82868413   0.06019006   0.02955393
 C   0.52191440  -0.25203055  -0.54827418
 C   1.37655014  -1.25484170  -0.06699794
 C   1.01131652  -2.13930819   1.08557085
 C   1.97835518  -3.18017844   1.48528031
 C   3.15944646  -3.37487604   0.82299538
 C   3.48289138  -2.52378117  -0.25486807
 C   2.64195636  -1.49356485  -0.70952886
 C   3.03744060  -0.70333350  -1.82448765
 C   2.19249242   0.25412379  -2.32059306
 C   0.93398899   0.46332323  -1.71199329
 C  -0.59562303   3.73043305   1.17094367
 C  -1.90096849   3.96704647   1.50282313
 C  -2.83352486   2.91319213   1.39149919
 C  -2.49876074   1.62355257   0.94375005
 C  -3.50201059   0.61714585   0.86656521
 C  -3.18819359  -0.62996461   0.39348792
 C  -1.87063753  -0.90926229  -0.03967124
 O  -1.55326987  -2.11158771  -0.54754415
 O   0.06978440   1.36160449  -2.21262804
 H   0.24828831   2.64534752  -0.38127572
 H   0.06723799  -2.67161670   0.82564859
 H   1.70468678  -3.81716876   2.33278306
 H   3.85204852  -4.16491214   1.12083533
 H   4.43656630  -2.67309823  -0.77367075
 H   4.00943082  -0.88010807  -2.29259194
 H   2.47708137   0.84800727  -3.19494909
 H   0.15515914   4.52189203   1.26454444
 H  -2.22529841   4.94583614   1.86252912
 H  -3.87628769   3.10447159   1.66906680
 H  -4.52301024   0.84831879   1.18165834
 H  -3.95570916  -1.40764094   0.32699358
 H  -2.34768971  -2.68368250  -0.61894506
 H   0.40566635   1.73884820  -3.05400918
 H   0.76465668   2.10056957   1.18758946
 H   0.71699433  -1.54687252   1.97729946
 38
 Energy -920.7239487005 Gradient 0.00086632  HoF 365.53 kcal
 C  -0.14172257   2.43061145   0.64321957
 C  -1.15268983   1.32876242   0.54011128
 C  -0.82823172   0.05662278   0.04253988
 C   0.52276746  -0.25463074  -0.53581724
 C   1.38005167  -1.26025148  -0.06343041
 C   1.01694613  -2.15984381   1.07820476
 C   1.97905101  -3.21368205   1.45507262
 C   3.15940515  -3.40008711   0.78905026
 C   3.48749484  -2.52619398  -0.26868079
 C   2.64798670  -1.48715916  -0.70578535
 C   3.04658229  -0.67968898  -1.80704144
 C   2.19773954   0.27693880  -2.29758625
 C   0.93380080   0.46918736  -1.69501951
 C  -0.59983799   3.73875958   1.15087149
 C  -1.90845989   3.98185230   1.46451236
 C  -2.83965032   2.92603262   1.36180528
 C  -2.50145830   1.62971486   0.93617598
 C  -3.50476752   0.62291355   0.86665447
 C  -3.18907801  -0.62924588   0.40878622
 C  -1.87097948  -0.91242870  -0.02037172
 O  -1.55571664  -2.11912295  -0.51961341
 O   0.06354368   1.36013482  -2.19870547
 H   0.26597089   2.63282550  -0.37252885
 H   0.06549998  -2.67930088   0.82059596
 H   1.70321856  -3.86573080   2.29030878
 H   3.84865976  -4.19903957   1.07049668
 H   4.44284250  -2.66503806  -0.78728478
 H   4.02244077  -0.84488000  -2.27131094
 H   2.48249294   0.88174397  -3.16439492
 H   0.15144442   4.53009115   1.24171623
 H  -2.23594016   4.96632457   1.80536170
 H  -3.88465173   3.12121465   1.62801381
 H  -4.52695610   0.85781609   1.17502385
 H  -3.95612453  -1.40782574   0.34865433
 H  -2.35172396  -2.68930929  -0.58861794
 H   0.40125373   1.74224958  -3.03722447
 H   0.75443206   2.10573052   1.21130550
 H   0.73716819  -1.57789368   1.98180346
 38
 Energy -920.7232780782 Gradient 0.00095745  HoF 365.95 kcal
 C  -0.14161351   2.43084486   0.64593981
 C  -1.15361213   1.32966400   0.54238222
 C  -0.82818249   0.05309194   0.05486658
 C   0.52348460  -0.25760572  -0.52374774
 C   1.38350154  -1.26552346  -0.05969460
 C   1.02235096  -2.18069832   1.07033626
 C   1.97965453  -3.24679924   1.42404777
 C   3.15942902  -3.42443728   0.75454781
 C   3.49252572  -2.52757155  -0.28188576
 C   2.65441914  -1.48000129  -0.70106085
 C   3.05635688  -0.65508768  -1.78790337
 C   2.20320137   0.29968027  -2.27422517
 C   0.93344434   0.47409339  -1.67902152
 C  -0.60333710   3.74625553   1.13094693
 C  -1.91478489   3.99556514   1.42696935
 C  -2.84517493   2.93842262   1.33280613
 C  -2.50414347   1.63600882   0.92819275
 C  -3.50769359   0.62905705   0.86637974
 C  -3.19051238  -0.62808970   0.42390129
 C  -1.87188421  -0.91544551  -0.00103225
 O  -1.55876447  -2.12666695  -0.49110413
 O   0.05663163   1.35782077  -2.18443235
 H   0.28328742   2.62084179  -0.36453008
 H   0.06391427  -2.68731872   0.81438090
 H   1.70146969  -3.91404917   2.24646399
 H   3.84529778  -4.23192932   1.01925852
 H   4.44988297  -2.65547240  -0.79959186
 H   4.03660336  -0.80791597  -2.24713474
 H   2.48832680   0.91540901  -3.13317484
 H   0.14823457   4.53747346   1.22038220
 H  -2.24465140   4.98513383   1.75028400
 H  -3.89208675   3.13745793   1.58856901
 H  -4.53097384   0.86779183   1.16808054
 H  -3.95742022  -1.40740098   0.37036386
 H  -2.35583546  -2.69601224  -0.55517887
 H   0.39296146   1.74249128  -3.02231287
 H   0.74393174   2.11082061   1.23331797
 H   0.75656017  -1.60953738   1.98536166
 38
 Energy -920.7225558337 Gradient 0.00105309  HoF 366.40 kcal
 C  -0.14228588   2.43121169   0.64693005
 C  -1.15499312   1.33047130   0.54388056
 C  -0.82860300   0.04941106   0.06680167
 C   0.52389209  -0.26064367  -0.51164541
 C   1.38697395  -1.27046544  -0.05556371
 C   1.02796086  -2.20131648   1.06236372
 C   1.98032665  -3.27939903   1.39217176
 C   3.15959433  -3.44814740   0.71938927
 C   3.49774454  -2.52831757  -0.29471081
 C   2.66100287  -1.47241434  -0.69548172
 C   3.06652663  -0.62996303  -1.76719479
 C   2.20913901   0.32281858  -2.24947498
 C   0.93331164   0.47896038  -1.66268418
 C  -0.60630438   3.75324866   1.11108567
 C  -1.91999634   4.00849334   1.39133741
 C  -2.84993768   2.95038739   1.30460951
 C  -2.50704293   1.64239319   0.91960464
 C  -3.51117721   0.63564750   0.86541047
 C  -3.19253039  -0.62649649   0.43883478
 C  -1.87335766  -0.91848757   0.01848121
 O  -1.56250407  -2.13453160  -0.46133853
 O   0.05000497   1.35382331  -2.17250888
 H   0.29621720   2.61045562  -0.35920995
 H   0.06303041  -2.69569041   0.80827439
 H   1.69976562  -3.96174839   2.20120595
 H   3.84200347  -4.26403096   0.96680759
 H   4.45710737  -2.64508532  -0.81131630
 H   4.05117622  -0.77042441  -2.22087009
 H   2.49480235   0.94955182  -3.10027892
 H   0.14626558   4.54386772   1.19727581
 H  -2.25164831   5.00270003   1.69813207
 H  -3.89857835   3.15308359   1.55015605
 H  -4.53549818   0.87833802   1.16029934
 H  -3.95921337  -1.40636285   0.39198856
 H  -2.36075620  -2.70266303  -0.52126497
 H   0.38688289   1.74155852  -3.00876353
 H   0.73461567   2.11568238   1.24967515
 H   0.77526889  -1.64331959   1.98946808
 38
 Energy -920.7217567467 Gradient 0.00114950  HoF 366.90 kcal
 C  -0.14327319   2.43202446   0.64664128
 C  -1.15647916   1.33147246   0.54441895
 C  -0.82927821   0.04584843   0.07802012
 C   0.52417019  -0.26391966  -0.49987018
 C   1.39016944  -1.27556711  -0.05147834
 C   1.03378107  -2.22183592   1.05455224
 C   1.98099595  -3.31182595   1.35944281
 C   3.15980515  -3.47100160   0.68357590
 C   3.50316640  -2.52831292  -0.30718214
 C   2.66760405  -1.46460074  -0.68938087
 C   3.07689858  -0.60473908  -1.74557218
 C   2.21548198   0.34611701  -2.22396193
 C   0.93340659   0.48345546  -1.64662057
 C  -0.60923562   3.75989072   1.09234557
 C  -1.92488766   4.02055678   1.35733337
 C  -2.85452553   2.96179161   1.27650948
 C  -2.51000317   1.64880222   0.91030752
 C  -3.51485427   0.64241992   0.86402312
 C  -3.19477359  -0.62459709   0.45382175
 C  -1.87507172  -0.92139611   0.03815212
 O  -1.56684559  -2.14265463  -0.43030128
 O   0.04374606   1.34894500  -2.16167998
 H   0.30669139   2.60240038  -0.35552833
 H   0.06141686  -2.70283043   0.80489484
 H   1.69792649  -4.00952233   2.15451346
 H   3.83880444  -4.29484206   0.91320347
 H   4.46483145  -2.63355006  -0.82197731
 H   4.06609377  -0.73265825  -2.19305020
 H   2.50169552   0.98379376  -3.06640451
 H   0.14564687   4.54870050   1.17455286
 H  -2.25827247   5.01874046   1.64895472
 H  -3.90490462   3.16789322   1.51172429
 H  -4.54014894   0.88900666   1.15220078
 H  -3.96133745  -1.40511778   0.41419565
 H  -2.36661437  -2.70919611  -0.48550819
 H   0.38146270   1.73938557  -2.99630129
 H   0.72607011   2.12095290   1.26257881
 H   0.79727433  -1.67559122   1.99331753
 38
 Energy -920.7208745771 Gradient 0.00125492  HoF 367.46 kcal
 C  -0.14450370   2.43335851   0.64429733
 C  -1.15832248   1.33280126   0.54382852
 C  -0.83036261   0.04237525   0.08878546
 C   0.52415694  -0.26746074  -0.48833981
 C   1.39323827  -1.28086578  -0.04768353
 C   1.03959661  -2.24249091   1.04600789
 C   1.98169296  -3.34364116   1.32574426
 C   3.16037724  -3.49309613   0.64746988
 C   3.50891414  -2.52783958  -0.31913710
 C   2.67433553  -1.45683055  -0.68283869
 C   3.08755294  -0.57936391  -1.72272299
 C   2.22191589   0.36912207  -2.19777179
 C   0.93352565   0.48739452  -1.63074861
 C  -0.61166640   3.76576348   1.07438649
 C  -1.92913506   4.03159564   1.32495056
 C  -2.85913270   2.97307297   1.24886542
 C  -2.51304662   1.65551109   0.90035013
 C  -3.51851339   0.64962946   0.86213993
 C  -3.19741794  -0.62229312   0.46886193
 C  -1.87725450  -0.92420691   0.05820023
 O  -1.57175096  -2.15091351  -0.39798049
 O   0.03797853   1.34342614  -2.15168351
 H   0.31434150   2.59581972  -0.35482224
 H   0.06008513  -2.71037058   0.80153844
 H   1.69592606  -4.05612383   2.10655658
 H   3.83612743  -4.32437044   0.85932707
 H   4.47306075  -2.62126364  -0.83154846
 H   4.08139905  -0.69429635  -2.16325532
 H   2.50880009   1.01798851  -3.03141593
 H   0.14260543   4.55497820   1.15900728
 H  -2.26311268   5.03320787   1.60383851
 H  -3.91093392   3.18230643   1.47458077
 H  -4.54468634   0.90032006   1.14349058
 H  -3.96391356  -1.40310763   0.43665740
 H  -2.37258024  -2.71664674  -0.44555169
 H   0.37713104   1.73655086  -2.98448743
 H   0.71917625   2.12612007   1.27012772
 H   0.81955287  -1.70864231   1.99620878
 38
 Energy -920.7198981986 Gradient 0.00135411  HoF 368.07 kcal
 C  -0.14642251   2.43504037   0.63969027
 C  -1.16040229   1.33415986   0.54243288
 C  -0.83178003   0.03886166   0.09911282
 C   0.52388643  -0.27134029  -0.47700534
 C   1.39604410  -1.28651214  -0.04406247
 C   1.04534448  -2.26377015   1.03688742
 C   1.98267869  -3.37502599   1.29121585
 C   3.16160805  -3.51410294   0.61110196
 C   3.51509202  -2.52664165  -0.33071917
 C   2.68095510  -1.44902599  -0.67588011
 C   3.09810408  -0.55419765  -1.69901624
 C   2.22843430   0.39183007  -2.17102889
 C   0.93391866   0.49101806  -1.61491280
 C  -0.61374934   3.77123946   1.05707168
 C  -1.93252711   4.04219229   1.29481094
 C  -2.86304566   2.98401697   1.22221197
 C  -2.51620267   1.66236009   0.88980185
 C  -3.52265698   0.65733614   0.85962698
 C  -3.20053494  -0.61939871   0.48386063
 C  -1.87988976  -0.92688166   0.07860107
 O  -1.57746202  -2.15934632  -0.36409171
 O   0.03291091   1.33750966  -2.14233739
 H   0.31541492   2.59214348  -0.35878078
 H   0.05899846  -2.71903053   0.79809385
 H   1.69442678  -4.10272485   2.05704579
 H   3.83439982  -4.35204566   0.80507233
 H   4.48187466  -2.60778269  -0.84021864
 H   4.09664569  -0.65634601  -2.13203855
 H   2.51601005   1.05175363  -2.99570540
 H   0.14173219   4.55934023   1.14102969
 H  -2.26694635   5.04674470   1.56228191
 H  -3.91617374   3.19643004   1.43870942
 H  -4.54968010   0.91216491   1.13405884
 H  -3.96715893  -1.40052331   0.45947396
 H  -2.37959138  -2.72383181  -0.40472694
 H   0.37374131   1.73347873  -2.97306409
 H   0.71512940   2.13141047   1.26998279
 H   0.84157673  -1.74271091   1.99826236
 38
 Energy -920.7188783064 Gradient 0.00146144  HoF 368.71 kcal
 C  -0.14864022   2.43710093   0.63339936
 C  -1.16269915   1.33568538   0.54028511
 C  -0.83339201   0.03544914   0.10894928
 C   0.52345774  -0.27544433  -0.46594419
 C   1.39866232  -1.29240852  -0.04051591
 C   1.05084565  -2.28555179   1.02718085
 C   1.98390876  -3.40621477   1.25610994
 C   3.16330674  -3.53371760   0.57456239
 C   3.52146900  -2.52474306  -0.34184568
 C   2.68754733  -1.44125197  -0.66856667
 C   3.10861454  -0.52953094  -1.67480816
 C   2.23502683   0.41397163  -2.14402936
 C   0.93467580   0.49442373  -1.59913236
 C  -0.61563091   3.77654353   1.04064161
 C  -1.93555957   4.05192812   1.26645941
 C  -2.86682556   2.99460460   1.19598660
 C  -2.51949985   1.66923487   0.87863556
 C  -3.52709014   0.66534225   0.85641884
 C  -3.20400081  -0.61607269   0.49870580
 C  -1.88277125  -0.92934684   0.09945461
 O  -1.58383834  -2.16797013  -0.32857126
 O   0.02878547   1.33158668  -2.13358275
 H   0.31201078   2.59069049  -0.36618166
 H   0.05832644  -2.72866893   0.79370182
 H   1.69324407  -4.14876753   2.00652042
 H   3.83364899  -4.37761618   0.75056426
 H   4.49105261  -2.59350963  -0.84782603
 H   4.11161252  -0.61909176  -2.10016999
 H   2.52328943   1.08473317  -2.95968318
 H   0.14108665   4.56347055   1.12449919
 H  -2.27007557   5.05911021   1.52380662
 H  -3.92115023   3.21005420   1.40333035
 H  -4.55493395   0.92440882   1.12361509
 H  -3.97064547  -1.39725838   0.48223229
 H  -2.38767414  -2.73051849  -0.36133441
 H   0.37167943   1.72960636  -2.96252782
 H   0.71335176   2.13653443   1.26427775
 H   0.86280852  -1.77820979   1.99939485
 38
 Energy -920.7177533476 Gradient 0.00157138  HoF 369.42 kcal
 C  -0.15131581   2.43920151   0.62593010
 C  -1.16529728   1.33719749   0.53755529
 C  -0.83529572   0.03202700   0.11837116
 C   0.52296502  -0.27959092  -0.45519895
 C   1.40106322  -1.29858074  -0.03751844
 C   1.05615835  -2.30771372   1.01630617
 C   1.98519758  -3.43659205   1.22029646
 C   3.16565466  -3.55234863   0.53845913
 C   3.52819660  -2.52254539  -0.35226921
 C   2.69402842  -1.43400323  -0.66133584
 C   3.11902300  -0.50555870  -1.65018206
 C   2.24173742   0.43551684  -2.11680148
 C   0.93577686   0.49769535  -1.58350273
 C  -0.61732621   3.78125608   1.02528651
 C  -1.93822502   4.06133520   1.23950751
 C  -2.87044301   3.00507566   1.16990553
 C  -2.52297673   1.67626303   0.86685779
 C  -3.53187090   0.67375074   0.85250093
 C  -3.20782631  -0.61222947   0.51344269
 C  -1.88601733  -0.93162605   0.12056600
 O  -1.59073287  -2.17669009  -0.29128000
 O   0.02575336   1.32600760  -2.12510804
 H   0.30476395   2.59087339  -0.37619388
 H   0.05783972  -2.73934046   0.78806024
 H   1.69187370  -4.19382057   1.95494713
 H   3.83388658  -4.40126820   0.69712549
 H   4.50070943  -2.57877220  -0.85414383
 H   4.12661568  -0.58251968  -2.06708789
 H   2.53072157   1.11701050  -2.92327691
 H   0.14089253   4.56666578   1.10976527
 H  -2.27256501   5.07078474   1.48798229
 H  -3.92591909   3.22360229   1.36807796
 H  -4.56055780   0.93704411   1.11220281
 H  -3.97463107  -1.39356200   0.50514489
 H  -2.39607147  -2.73761522  -0.31493454
 H   0.37086625   1.72532356  -2.95247048
 H   0.71319113   2.14114865   1.25403676
 H   0.88303909  -1.81426480   1.99888088
 38
 Energy -920.7165487527 Gradient 0.00168363  HoF 370.17 kcal
 C  -0.15438438   2.44158224   0.61765345
 C  -1.16811793   1.33885384   0.53413320
 C  -0.83744878   0.02873148   0.12725952
 C   0.52219925  -0.28407848  -0.44495664
 C   1.40313717  -1.30524941  -0.03511656
 C   1.06121138  -2.33055630   1.00420678
 C   1.98701783  -3.46630446   1.18401749
 C   3.16894947  -3.56970621   0.50271620
 C   3.53522421  -2.51986677  -0.36224940
 C   2.70020581  -1.42710612  -0.65406398
 C   3.12925367  -0.48242793  -1.62535224
 C   2.24851572   0.45633451  -2.08942818
 C   0.93719185   0.50067643  -1.56808617
 C  -0.61905960   3.78567100   1.01103016
 C  -1.94077852   4.07028963   1.21401592
 C  -2.87411437   3.01536557   1.14417349
 C  -2.52664310   1.68339258   0.85441513
 C  -3.53692598   0.68243526   0.84782480
 C  -3.21197179  -0.60799462   0.52813200
 C  -1.88951802  -0.93368895   0.14215451
 O  -1.59809288  -2.18541551  -0.25216200
 O   0.02391594   1.32093795  -2.11694664
 H   0.29502639   2.59255212  -0.38786776
 H   0.05794602  -2.75182440   0.78093744
 H   1.69128410  -4.23761612   1.90279044
 H   3.83580852  -4.42272693   0.64455331
 H   4.51081368  -2.56316555  -0.85938393
 H   4.14124942  -0.54713776  -2.03353071
 H   2.53833463   1.14858471  -2.88640760
 H   0.14070131   4.56945892   1.09673387
 H  -2.27453330   5.08183966   1.45463382
 H  -3.93065369   3.23668178   1.33323048
 H  -4.56642661   0.95003061   1.09967594
 H  -3.97883368  -1.38916709   0.52834039
 H  -2.40510672  -2.74419183  -0.26709111
 H   0.37125941   1.72100854  -2.94296760
 H   0.71417114   2.14551126   1.24064155
 H   0.90173998  -1.85182892   1.99664468
 38
 Energy -920.7152473291 Gradient 0.00179791  HoF 370.99 kcal
 C  -0.15785665   2.44414788   0.60868455
 C  -1.17120754   1.34066325   0.53001521
 C  -0.83977688   0.02558366   0.13575646
 C   0.52130367  -0.28874546  -0.43509129
 C   1.40496583  -1.31246260  -0.03344569
 C   1.06596439  -2.35404827   0.99080086
 C   1.98930978  -3.49529749   1.14728333
 C   3.17324583  -3.58579554   0.46763041
 C   3.54267234  -2.51681708  -0.37167607
 C   2.70628176  -1.42076838  -0.64693831
 C   3.13924724  -0.46027008  -1.60054943
 C   2.25527531   0.47629265  -2.06217224
 C   0.93893921   0.50354331  -1.55279240
 C  -0.62100966   3.78992373   0.99760328
 C  -1.94341398   4.07889531   1.19010269
 C  -2.87775788   3.02532643   1.11882952
 C  -2.53045518   1.69054793   0.84135315
 C  -3.54229536   0.69140769   0.84229903
 C  -3.21637533  -0.60327250   0.54265034
 C  -1.89321108  -0.93549110   0.16426385
 O  -1.60586079  -2.19402321  -0.21113648
 O   0.02315931   1.31639008  -2.10911694
 H   0.28322259   2.59564636  -0.40080676
 H   0.05862685  -2.76630515   0.77100991
 H   1.69110934  -4.28066628   1.84976367
 H   3.83922199  -4.44192718   0.59339182
 H   4.52144460  -2.54703174  -0.86346212
 H   4.15543885  -0.51299434  -1.99992607
 H   2.54592716   1.17900006  -2.84965584
 H   0.14050482   4.57185733   1.08486617
 H  -2.27673373   5.09211738   1.42410320
 H  -3.93531033   3.24931667   1.29896434
 H  -4.57263716   0.96325287   1.08597377
 H  -3.98348941  -1.38435608   0.55156518
 H  -2.41448742  -2.75071584  -0.21527587
 H   0.37396810   1.71787693  -2.93295616
 H   0.71572158   2.14943550   1.22459008
 H   0.91764328  -1.89024515   1.99249545
 38
 Energy -920.7138586254 Gradient 0.00191554  HoF 371.86 kcal
 C  -0.16176145   2.44702746   0.59884142
 C  -1.17446988   1.34255286   0.52549473
 C  -0.84213847   0.02255019   0.14390765
 C   0.52041189  -0.29342318  -0.42562998
 C   1.40656177  -1.32003356  -0.03239147
 C   1.07009663  -2.37829079   0.97566633
 C   1.99183016  -3.52363166   1.11016238
 C   3.17844580  -3.60066891   0.43348356
 C   3.55056620  -2.51359067  -0.38043760
 C   2.71217476  -1.41501339  -0.64016321
 C   3.14896270  -0.43928486  -1.57607558
 C   2.26207987   0.49531699  -2.03527563
 C   0.94114128   0.50629253  -1.53774005
 C  -0.62312516   3.79393471   0.98510200
 C  -1.94606474   4.08702852   1.16777795
 C  -2.88161958   3.03512864   1.09397967
 C  -2.53448460   1.69776912   0.82777140
 C  -3.54788571   0.70057227   0.83596666
 C  -3.22097032  -0.59811759   0.55694099
 C  -1.89700503  -0.93695879   0.18679661
 O  -1.61409081  -2.20252728  -0.16790601
 O   0.02372563   1.31267209  -2.10145935
 H   0.26884259   2.59959007  -0.41546719
 H   0.05969576  -2.78275870   0.75811145
 H   1.69123985  -4.32241978   1.79618347
 H   3.84430353  -4.45903533   0.54416644
 H   4.53254379  -2.53081239  -0.86638181
 H   4.16918797  -0.48044260  -1.96631610
 H   2.55354624   1.20831539  -2.81316953
 H   0.13977808   4.57427390   1.07457678
 H  -2.27841530   5.10183584   1.39624552
 H  -3.94011031   3.26152157   1.26517938
 H  -4.57906657   0.97668258   1.07097152
 H  -3.98814447  -1.37882271   0.57467764
 H  -2.42446011  -2.75661190  -0.16118710
 H   0.37835736   1.71521229  -2.92333057
 H   0.71797780   2.15402231   1.20621246
 H   0.93054887  -1.93040313   1.98606085
 38
 Energy -920.7123756295 Gradient 0.00204079  HoF 372.79 kcal
 C  -0.16615971   2.45010821   0.58855786
 C  -1.17799695   1.34454599   0.52043364
 C  -0.84461263   0.01977910   0.15142471
 C   0.51951184  -0.29805921  -0.41673462
 C   1.40795300  -1.32798658  -0.03227689
 C   1.07354504  -2.40321391   0.95847698
 C   1.99462909  -3.55116029   1.07293106
 C   3.18452248  -3.61445094   0.40056844
 C   3.55859470  -2.51030465  -0.38852535
 C   2.71787619  -1.40990362  -0.63375889
 C   3.15855861  -0.41959827  -1.55198242
 C   2.26907029   0.51332908  -2.00872639
 C   0.94379881   0.50896664  -1.52303116
 C  -0.62551947   3.79789421   0.97375840
 C  -1.94894840   4.09497828   1.14702993
 C  -2.88531167   3.04450590   1.06961627
 C  -2.53866923   1.70486394   0.81375804
 C  -3.55386742   0.70989835   0.82875937
 C  -3.22571538  -0.59249508   0.57095573
 C  -1.90080423  -0.93801775   0.20984720
 O  -1.62237673  -2.21073600  -0.12229884
 O   0.02552659   1.30981381  -2.09403416
 H   0.25137229   2.60505248  -0.43137713
 H   0.06119641  -2.80165524   0.74038211
 H   1.69151373  -4.36298641   1.74249642
 H   3.85089440  -4.47399129   0.49744430
 H   4.54389479  -2.51445942  -0.86796925
 H   4.18264289  -0.44966982  -1.93301172
 H   2.56147408   1.23639939  -2.77695140
 H   0.13916067   4.57618587   1.06581911
 H  -2.28088621   5.11086953   1.37111466
 H  -3.94470654   3.27315978   1.23211117
 H  -4.58594704   0.99005313   1.05475896
 H  -3.99305040  -1.37304182   0.59769388
 H  -2.43470270  -2.76176810  -0.10451739
 H   0.38413260   1.71267489  -2.91397972
 H   0.72086483   2.15813250   1.18491519
 H   0.93910392  -1.97204803   1.97721490
 38
 Energy -920.7107949741 Gradient 0.00216942  HoF 373.78 kcal
 C  -0.17091446   2.45322033   0.57814392
 C  -1.18199997   1.34691342   0.51481987
 C  -0.84706346   0.01746285   0.15847559
 C   0.51871418  -0.30254792  -0.40837329
 C   1.40911340  -1.33628419  -0.03328341
 C   1.07630032  -2.42879256   0.93914950
 C   1.99765355  -3.57793771   1.03571430
 C   3.19146325  -3.62712950   0.36908941
 C   3.56693342  -2.50703148  -0.39583695
 C   2.72341528  -1.40569424  -0.62786693
 C   3.16801017  -0.40117904  -1.52838190
 C   2.27625137   0.53028926  -1.98280473
 C   0.94695288   0.51171137  -1.50876339
 C  -0.62827318   3.80134357   0.96289020
 C  -1.95200513   4.10226684   1.12785870
 C  -2.88997125   3.05397049   1.04651602
 C  -2.54344328   1.71231879   0.79933969
 C  -3.56000640   0.71920186   0.82050251
 C  -3.23028398  -0.58657365   0.58461062
 C  -1.90430617  -0.93866314   0.23343940
 O  -1.63045895  -2.21855142  -0.07423959
 O   0.02845539   1.30769683  -2.08697463
 H   0.23405068   2.61093501  -0.44712107
 H   0.06334081  -2.82229765   0.71715375
 H   1.69203336  -4.40215600   1.68865725
 H   3.85913211  -4.48707977   0.45340134
 H   4.55555905  -2.49831269  -0.86830591
 H   4.19566393  -0.42072984  -1.90026101
 H   2.56959690   1.26288067  -2.74158375
 H   0.13771255   4.57803014   1.05746371
 H  -2.28225496   5.11953010   1.34821264
 H  -3.95008923   3.28469982   1.20097649
 H  -4.59320820   1.00293536   1.03666828
 H  -3.99751877  -1.36665347   0.62026030
 H  -2.44451362  -2.76640334  -0.04353205
 H   0.39163710   1.71116489  -2.90471043
 H   0.72329541   2.16145855   1.16312338
 H   0.94184922  -2.01446327   1.96494475
 38
 Energy -920.7090723745 Gradient 0.00229362  HoF 374.86 kcal
 C  -0.17605020   2.45745844   0.56768248
 C  -1.18567095   1.34949741   0.50877756
 C  -0.84913248   0.01541272   0.16521502
 C   0.51806779  -0.30694506  -0.40077107
 C   1.41013089  -1.34490227  -0.03508721
 C   1.07805843  -2.45502210   0.91751455
 C   2.00080683  -3.60386595   0.99856331
 C   3.19913041  -3.63877950   0.33919185
 C   3.57535577  -2.50378889  -0.40240194
 C   2.72877963  -1.40203948  -0.62236875
 C   3.17723209  -0.38420741  -1.50558749
 C   2.28349941   0.54598979  -1.95780062
 C   0.95048371   0.51435750  -1.49508458
 C  -0.63219363   3.80547672   0.95301860
 C  -1.95628523   4.10915107   1.11051291
 C  -2.89498506   3.06248315   1.02403290
 C  -2.54796078   1.71927961   0.78452738
 C  -3.56599750   0.72815223   0.81119049
 C  -3.23467440  -0.58053511   0.59765448
 C  -1.90741264  -0.93885570   0.25748872
 O  -1.63826746  -2.22581487  -0.02364484
 O   0.03259723   1.30648797  -2.08021111
 H   0.21684607   2.61795190  -0.46238216
 H   0.06582827  -2.84566069   0.68821224
 H   1.69257955  -4.44004849   1.63503698
 H   3.86871121  -4.49811925   0.41247368
 H   4.56733279  -2.48240956  -0.86737059
 H   4.20833075  -0.39380087  -1.86817802
 H   2.57789330   1.28771006  -2.70728378
 H   0.13459768   4.58098003   1.05031272
 H  -2.28518474   5.12719588   1.32807753
 H  -3.95605178   3.29414907   1.17025889
 H  -4.60003831   1.01559917   1.01697933
 H  -4.00191601  -1.36050437   0.64223040
 H  -2.45411624  -2.77005999   0.02122524
 H   0.40024493   1.71060798  -2.89558844
 H   0.72479524   2.16669959   1.14215810
 H   0.93936023  -2.05864506   1.95008915
 38
 Energy -920.7073325571 Gradient 0.00241959  HoF 375.96 kcal
 C  -0.18152795   2.46226308   0.55731483
 C  -1.18901893   1.35215573   0.50244676
 C  -0.85096676   0.01371477   0.17127231
 C   0.51759038  -0.31115359  -0.39378789
 C   1.41092850  -1.35367724  -0.03786334
 C   1.07864651  -2.48165611   0.89348581
 C   2.00380941  -3.62891141   0.96176675
 C   3.20713644  -3.64950114   0.31101360
 C   3.58369596  -2.50073237  -0.40815384
 C   2.73392099  -1.39904084  -0.61731350
 C   3.18624303  -0.36863973  -1.48357290
 C   2.29090386   0.56053677  -1.93374344
 C   0.95440956   0.51697846  -1.48202064
 C  -0.63699404   3.81034150   0.94421011
 C  -1.96152557   4.11605979   1.09480667
 C  -2.89944767   3.06968924   1.00211093
 C  -2.55208717   1.72547930   0.76959777
 C  -3.57205145   0.73689789   0.80111945
 C  -3.23902497  -0.57429250   0.60976455
 C  -1.91021609  -0.93850007   0.28170275
 O  -1.64542513  -2.23231254   0.02975156
 O   0.03765292   1.30603881  -2.07376842
 H   0.19895414   2.62608286  -0.47755611
 H   0.06922493  -2.87133953   0.65257709
 H   1.69289566  -4.47630814   1.58171950
 H   3.87929531  -4.50770915   0.37466314
 H   4.57900317  -2.46709898  -0.86520497
 H   4.22056334  -0.36887207  -1.83685454
 H   2.58655948   1.31107321  -2.67390952
 H   0.13096312   4.58436969   1.04445001
 H  -2.29185656   5.13412518   1.31120161
 H  -3.96134240   3.30223758   1.14053906
 H  -4.60730853   1.02767444   0.99683902
 H  -4.00588242  -1.35383508   0.66280146
 H  -2.46301818  -2.77247913   0.08859217
 H   0.40989944   1.71009983  -2.88717334
 H   0.72625867   2.17278144   1.12086995
 H   0.92976225  -2.10433460   1.93163057
 38
 Energy -920.7054626478 Gradient 0.00253297  HoF 377.13 kcal
 C  -0.18710555   2.46698263   0.54713314
 C  -1.19265492   1.35498167   0.49600562
 C  -0.85262529   0.01256373   0.17689800
 C   0.51730225  -0.31486082  -0.38740261
 C   1.41145145  -1.36240099  -0.04148400
 C   1.07799393  -2.50850700   0.86708576
 C   2.00635571  -3.65304033   0.92524002
 C   3.21518815  -3.65948518   0.28460723
 C   3.59171263  -2.49795543  -0.41310677
 C   2.73874020  -1.39663784  -0.61268592
 C   3.19510639  -0.35441916  -1.46231295
 C   2.29855359   0.57396667  -1.91074006
 C   0.95885287   0.51978585  -1.46959779
 C  -0.64195741   3.81469429   0.93556940
 C  -1.96682035   4.12227366   1.08037406
 C  -2.90460079   3.07682821   0.98193951
 C  -2.55663083   1.73174052   0.75487172
 C  -3.57799077   0.74521381   0.79034334
 C  -3.24302484  -0.56794725   0.62069339
 C  -1.91246276  -0.93759882   0.30599377
 O  -1.65143580  -2.23786779   0.08584951
 O   0.04355259   1.30616596  -2.06788723
 H   0.18192744   2.63365928  -0.49199346
 H   0.07311249  -2.89878467   0.60946186
 H   1.69239612  -4.51134405   1.52866663
 H   3.89021767  -4.51582074   0.34016545
 H   4.59030489  -2.45260836  -0.86190999
 H   4.23248428  -0.34612935  -1.80637691
 H   2.59559234   1.33263867  -2.64204358
 H   0.12670739   4.58760532   1.03883209
 H  -2.29708340   5.14051331   1.29577081
 H  -3.96727890   3.30983024   1.11342404
 H  -4.61442096   1.03871082   0.97528827
 H  -4.00970196  -1.34742476   0.68189607
 H  -2.47054608  -2.77401103   0.15874730
 H   0.42081841   1.71093930  -2.87858130
 H   0.72694387   2.17850508   1.10023953
 H   0.91283362  -2.15090284   1.90976432
 38
 Energy -920.7034856142 Gradient 0.00262108  HoF 378.37 kcal
 C  -0.19280014   2.47210090   0.53723438
 C  -1.19616486   1.35801475   0.48941228
 C  -0.85389129   0.01191537   0.18209199
 C   0.51727195  -0.31793892  -0.38156880
 C   1.41178591  -1.37078353  -0.04569609
 C   1.07588297  -2.53526420   0.83829345
 C   2.00816863  -3.67624957   0.88920599
 C   3.22283115  -3.66883922   0.25998001
 C   3.59918459  -2.49560909  -0.41726985
 C   2.74329454  -1.39470184  -0.60832622
 C   3.20380213  -0.34156952  -1.44189714
 C   2.30636694   0.58619026  -1.88892495
 C   0.96365710   0.52267844  -1.45787597
 C  -0.64763972   3.81921608   0.92742557
 C  -1.97282177   4.12792729   1.06725404
 C  -2.91015183   3.08308630   0.96301961
 C  -2.56110566   1.73746530   0.74047946
 C  -3.58371427   0.75273549   0.77882662
 C  -3.24653119  -0.56189328   0.63042533
 C  -1.91393110  -0.93622362   0.33022545
 O  -1.65579313  -2.24220394   0.14446208
 O   0.05030266   1.30700758  -2.06242901
 H   0.16588726   2.64150748  -0.50567202
 H   0.07825618  -2.92781524   0.55885543
 H   1.69098589  -4.54449659   1.47626273
 H   3.90118585  -4.52309442   0.30877114
 H   4.60098395  -2.43928517  -0.85760325
 H   4.24399967  -0.32548039  -1.77687722
 H   2.60476011   1.35223101  -2.61196332
 H   0.12128506   4.59153593   1.03314919
 H  -2.30329590   5.14625653   1.28210923
 H  -3.97355216   3.31607846   1.08807666
 H  -4.62132377   1.04868862   0.95280074
 H  -4.01252253  -1.34114932   0.69908171
 H  -2.47629349  -2.77402789   0.23117867
 H   0.43248717   1.71205397  -2.87078371
 H   0.72696403   2.18488636   1.08112501
 H   0.88902382  -2.19943641   1.88412267
 38
 Energy -920.7014221473 Gradient 0.00267872  HoF 379.66 kcal
 C  -0.19855405   2.47750348   0.52760790
 C  -1.19959664   1.36118799   0.48266600
 C  -0.85480761   0.01184706   0.18678100
 C   0.51750320  -0.32046345  -0.37623286
 C   1.41199890  -1.37879788  -0.05043463
 C   1.07250430  -2.56154518   0.80766442
 C   2.00901082  -3.69855363   0.85373420
 C   3.22963606  -3.67787270   0.23680338
 C   3.60601594  -2.49377234  -0.42066102
 C   2.74762135  -1.39323096  -0.60410591
 C   3.21226842  -0.32995301  -1.42225505
 C   2.31429995   0.59736183  -1.86817214
 C   0.96875306   0.52562632  -1.44687131
 C  -0.65391936   3.82381517   0.91972095
 C  -1.97950230   4.13305565   1.05519144
 C  -2.91601372   3.08848625   0.94523346
 C  -2.56561082   1.74264980   0.72650536
 C  -3.58912448   0.75933096   0.76691627
 C  -3.24940836  -0.55624641   0.63891622
 C  -1.91453332  -0.93437091   0.35418468
 O  -1.65800403  -2.24508186   0.20532863
 O   0.05769461   1.30846631  -2.05745677
 H   0.15083529   2.64958229  -0.51847698
 H   0.08440125  -2.95740602   0.50089515
 H   1.68794946  -4.57660162   1.42413632
 H   3.91110820  -4.52976536   0.27976519
 H   4.61094915  -2.42726216  -0.85231213
 H   4.25514434  -0.30679711  -1.74833024
 H   2.61429758   1.37028494  -2.58318323
 H   0.11494415   4.59583631   1.02788583
 H  -2.31063333   5.15112863   1.26993075
 H  -3.98015364   3.32117469   1.06448764
 H  -4.62796510   1.05702165   0.92993731
 H  -4.01473499  -1.33591649   0.71449492
 H  -2.47964529  -2.77259260   0.30627626
 H   0.44459099   1.71302022  -2.86379081
 H   0.72607734   2.19169755   1.06332035
 H   0.85841048  -2.24768192   1.85478998
 38
 Energy -920.6993113756 Gradient 0.00269928  HoF 380.99 kcal
 C  -0.20441522   2.48312096   0.51820190
 C  -1.20292998   1.36449284   0.47586126
 C  -0.85536687   0.01235180   0.19114936
 C   0.51798926  -0.32242006  -0.37132619
 C   1.41187312  -1.38635531  -0.05543960
 C   1.06801987  -2.58705890   0.77577232
 C   2.00856863  -3.72007892   0.81812237
 C   3.23540291  -3.68674882   0.21475084
 C   3.61204000  -2.49245220  -0.42340468
 C   2.75160443  -1.39207667  -0.59985810
 C   3.22052681  -0.31944407  -1.40312512
 C   2.32242037   0.60765888  -1.84832782
 C   0.97412772   0.52876583  -1.43651015
 C  -0.66081588   3.82846142   0.91226023
 C  -1.98679970   4.13758561   1.04394206
 C  -2.92234828   3.09304028   0.92847442
 C  -2.57012669   1.74722306   0.71292520
 C  -3.59413655   0.76481646   0.75480563
 C  -3.25165926  -0.55132018   0.64633963
 C  -1.91431850  -0.93214309   0.37776501
 O  -1.65775409  -2.24630250   0.26799569
 O   0.06563066   1.31029771  -2.05300675
 H   0.13705166   2.65757368  -0.53061718
 H   0.09135476  -2.98619832   0.43982210
 H   1.68341903  -4.60715997   1.37171870
 H   3.92006907  -4.53647601   0.25275108
 H   4.62007942  -2.41645012  -0.84617330
 H   4.26588471  -0.28990302  -1.72043697
 H   2.62426755   1.38687258  -2.55573291
 H   0.10780549   4.60033581   1.02315555
 H  -2.31869674   5.15540064   1.25891468
 H  -3.98717013   3.32498386   1.04242181
 H  -4.63425319   1.06366786   0.90712709
 H  -4.01579190  -1.33115100   0.72844714
 H  -2.48016596  -2.76959300   0.38282137
 H   0.45773266   1.71502568  -2.85683521
 H   0.72464599   2.19895591   1.04693482
 H   0.82521997  -2.29605869   1.82254690
 38
 Energy -920.6971781294 Gradient 0.00267931  HoF 382.33 kcal
 C  -0.21042730   2.48904016   0.50889007
 C  -1.20619340   1.36778983   0.46888254
 C  -0.85556444   0.01326239   0.19512793
 C   0.51869971  -0.32379090  -0.36674768
 C   1.41151864  -1.39338813  -0.06060825
 C   1.06237796  -2.61142864   0.74293322
 C   2.00669001  -3.74088896   0.78250132
 C   3.23981127  -3.69551754   0.19358008
 C   3.61721243  -2.49165613  -0.42554299
 C   2.75519776  -1.39124017  -0.59559610
 C   3.22868224  -0.30988991  -1.38440782
 C   2.33080590   0.61720288  -1.82925675
 C   0.97990025   0.53202992  -1.42666912
 C  -0.66831137   3.83327384   0.90502136
 C  -1.99482905   4.14157729   1.03331964
 C  -2.92879755   3.09653343   0.91248858
 C  -2.57455749   1.75102120   0.69969343
 C  -3.59875409   0.76917106   0.74269773
 C  -3.25321136  -0.54712077   0.65298097
 C  -1.91330812  -0.92965914   0.40099857
 O  -1.65497109  -2.24569349   0.33200536
 O   0.07413021   1.31254215  -2.04892865
 H   0.12408123   2.66554000  -0.54214739
 H   0.09842984  -3.01365781   0.37568258
 H   1.67677621  -4.63690369   1.31893000
 H   3.92727079  -4.54296499   0.22726991
 H   4.62835722  -2.40703227  -0.83912835
 H   4.27650346  -0.27471304  -1.69288343
 H   2.63470341   1.40219307  -2.52936603
 H   0.09970461   4.60535196   1.01842878
 H  -2.32828801   5.15871555   1.24876835
 H  -3.99438800   3.32732185   1.02164609
 H  -4.64011756   1.06863306   0.88460749
 H  -4.01615150  -1.32786831   0.74155272
 H  -2.47755292  -2.76551156   0.46065150
 H   0.47102678   1.71691044  -2.85054446
 H   0.72223965   2.20655542   1.03160169
 H   0.79118048  -2.34496612   1.78864771
 38
 Energy -920.6950229606 Gradient 0.00262809  HoF 383.68 kcal
 C  -0.21651661   2.49490969   0.49946385
 C  -1.20943289   1.37107086   0.46185683
 C  -0.85550494   0.01460023   0.19865303
 C   0.51961266  -0.32462002  -0.36244919
 C   1.41093027  -1.40000526  -0.06598139
 C   1.05587195  -2.63458714   0.70983693
 C   2.00324983  -3.76114762   0.74660465
 C   3.24271569  -3.70436060   0.17291352
 C   3.62157607  -2.49141550  -0.42707543
 C   2.75856370  -1.39069839  -0.59127992
 C   3.23674371  -0.30125683  -1.36599957
 C   2.33946133   0.62608586  -1.81071827
 C   0.98598598   0.53546621  -1.41726340
 C  -0.67620679   3.83790381   0.89778365
 C  -2.00334752   4.14498175   1.02314661
 C  -2.93567049   3.09934459   0.89720995
 C  -2.57914490   1.75425467   0.68678346
 C  -3.60303128   0.77239316   0.73069125
 C  -3.25407420  -0.54374754   0.65913980
 C  -1.91147770  -0.92691757   0.42408310
 O  -1.64986614  -2.24335035   0.39689715
 O   0.08327534   1.31517722  -2.04517345
 H   0.11148191   2.67336235  -0.55370263
 H   0.10547283  -3.03792915   0.31110967
 H   1.66834904  -4.66550788   1.26531763
 H   3.93271674  -4.55008330   0.20249437
 H   4.63591045  -2.39885226  -0.83106867
 H   4.28684075  -0.26096480  -1.66576265
 H   2.64562478   1.41650277  -2.50373514
 H   0.09098760   4.61045163   1.01354870
 H  -2.33858576   5.16139421   1.23928226
 H  -4.00189952   3.32894073   1.00192147
 H  -4.64568277   1.07189214   0.86251486
 H  -4.01518745  -1.32512230   0.75387303
 H  -2.47189109  -2.75987599   0.54086282
 H   0.48495931   1.71925310  -2.84467856
 H   0.71979227   2.21445733   1.01668955
 H   0.75683541  -2.39089351   1.75249770
 38
 Energy -920.6929102735 Gradient 0.00256908  HoF 385.01 kcal
 C  -0.22273953   2.50090242   0.49011114
 C  -1.21267194   1.37436581   0.45473469
 C  -0.85513156   0.01622365   0.20196779
 C   0.52073137  -0.32497602  -0.35841821
 C   1.41006288  -1.40628203  -0.07157550
 C   1.04873022  -2.65631101   0.67676881
 C   1.99820951  -3.78099431   0.70975370
 C   3.24424359  -3.71335472   0.15250407
 C   3.62520587  -2.49171804  -0.42808096
 C   2.76161186  -1.39050654  -0.58683978
 C   3.24477098  -0.29344062  -1.34774365
 C   2.34849391   0.63447977  -1.79251977
 C   0.99253750   0.53912064  -1.40810774
 C  -0.68471037   3.84231347   0.89048461
 C  -2.01235431   4.14779042   1.01322432
 C  -2.94319180   3.10149508   0.88229316
 C  -2.58381841   1.75693134   0.67424889
 C  -3.60693309   0.77449486   0.71884618
 C  -3.25414694  -0.54118595   0.66505394
 C  -1.90875433  -0.92398597   0.44715361
 O  -1.64270309  -2.23924641   0.46240715
 O   0.09300819   1.31818419  -2.04178019
 H   0.09918719   2.68114575  -0.56485876
 H   0.11023428  -3.05889375   0.24999850
 H   1.65750718  -4.69384712   1.20981986
 H   3.93623460  -4.55734778   0.17837284
 H   4.64282406  -2.39176970  -0.82192316
 H   4.29713647  -0.24853773  -1.63879519
 H   2.65722040   1.42987517  -2.47866891
 H   0.08128259   4.61563934   1.00869112
 H  -2.34881173   5.16363619   1.22999676
 H  -4.01019240   3.32949192   0.98270647
 H  -4.65092380   1.07338078   0.84081361
 H  -4.01337127  -1.32406961   0.76628963
 H  -2.46436973  -2.75260255   0.61950198
 H   0.49993244   1.72233286  -2.83855355
 H   0.71684935   2.22241918   1.00198706
 H   0.72685808  -2.43461986   1.71694024
 38
 Energy -920.6908338465 Gradient 0.00249563  HoF 386.31 kcal
 C  -0.22924086   2.50699508   0.48086564
 C  -1.21583568   1.37753548   0.44759727
 C  -0.85421411   0.01809018   0.20491325
 C   0.52216962  -0.32491461  -0.35465507
 C   1.40895650  -1.41228109  -0.07740818
 C   1.04089956  -2.67667772   0.64376662
 C   1.99152434  -3.80038500   0.67199795
 C   3.24435057  -3.72247814   0.13240968
 C   3.62809141  -2.49258703  -0.42854372
 C   2.76440496  -1.39060962  -0.58240674
 C   3.25279364  -0.28640637  -1.32955313
 C   2.35791541   0.64241805  -1.77460504
 C   0.99948316   0.54307111  -1.39924746
 C  -0.69389909   3.84682439   0.88326794
 C  -2.02222694   4.15016345   1.00342241
 C  -2.95098300   3.10273609   0.86769698
 C  -2.58853721   1.75883080   0.66183647
 C  -3.61046547   0.77537990   0.70718542
 C  -3.25331309  -0.53946437   0.67101214
 C  -1.90511589  -0.92081231   0.47014754
 O  -1.63379621  -2.23338021   0.52795997
 O   0.10334914   1.32151908  -2.03858363
 H   0.08698289   2.68893761  -0.57593966
 H   0.11240999  -3.07585283   0.19365313
 H   1.64498097  -4.72104653   1.15302664
 H   3.93817782  -4.56526654   0.15492643
 H   4.64914075  -2.38595735  -0.81163000
 H   4.30731773  -0.23777966  -1.61177273
 H   2.66949067   1.44260522  -2.45391984
 H   0.07068593   4.62118380   1.00383100
 H  -2.36080819   5.16517880   1.22095391
 H  -4.01866764   3.32894587   0.96421399
 H  -4.65583666   1.07312382   0.81971021
 H  -4.00998326  -1.32349198   0.77876950
 H  -2.45441976  -2.74342605   0.70030496
 H   0.51562691   1.72587101  -2.83261802
 H   0.71366708   2.23098821   0.98797244
 H   0.70182747  -2.47552604   1.68180483
 38
 Energy -920.6888344937 Gradient 0.00241379  HoF 387.56 kcal
 C  -0.23579135   2.51325220   0.47160608
 C  -1.21883789   1.38055955   0.44017024
 C  -0.85292034   0.02017074   0.20763748
 C   0.52377846  -0.32444237  -0.35104224
 C   1.40766316  -1.41792460  -0.08338087
 C   1.03247862  -2.69559024   0.61099666
 C   1.98337478  -3.81916337   0.63355501
 C   3.24304273  -3.73172842   0.11257675
 C   3.63031482  -2.49399171  -0.42843009
 C   2.76689996  -1.39110031  -0.57792054
 C   3.26077849  -0.28014175  -1.31152152
 C   2.36764450   0.64986928  -1.75698140
 C   1.00683778   0.54720242  -1.39053438
 C  -0.70363687   3.85133020   0.87596348
 C  -2.03275889   4.15203127   0.99370201
 C  -2.95909911   3.10315827   0.85350691
 C  -2.59321257   1.76014907   0.64935768
 C  -3.61348980   0.77520006   0.69585651
 C  -3.25171620  -0.53855437   0.67716662
 C  -1.90067677  -0.91759045   0.49319657
 O  -1.62329641  -2.22586012   0.59327488
 O   0.11425970   1.32527796  -2.03560442
 H   0.07552151   2.69693112  -0.58653063
 H   0.11208470  -3.08970792   0.14011342
 H   1.63017040  -4.74772516   1.09454357
 H   3.93804461  -4.57340729   0.13188382
 H   4.65488384  -2.38126689  -0.80018224
 H   4.31745135  -0.22793173  -1.58492439
 H   2.68232765   1.45447459  -2.42960477
 H   0.05924634   4.62695558   0.99883284
 H  -2.37369986   5.16603622   1.21198194
 H  -4.02760998   3.32704013   0.94635069
 H  -4.66029714   1.07108085   0.79935121
 H  -4.00588012  -1.32450442   0.79189973
 H  -2.44226626  -2.73247794   0.78322136
 H   0.53166908   1.72959156  -2.82692542
 H   0.70987567   2.23975303   0.97451246
 H   0.67985443  -2.51375209   1.64766749
 38
 Energy -920.6868687166 Gradient 0.00232942  HoF 388.80 kcal
 C  -0.24249823   2.51957556   0.46247903
 C  -1.22185994   1.38371643   0.43244201
 C  -0.85137778   0.02220534   0.21019544
 C   0.52557090  -0.32359557  -0.34769272
 C   1.40608743  -1.42334297  -0.08971275
 C   1.02353923  -2.71309540   0.57851999
 C   1.97366531  -3.83738257   0.59416419
 C   3.24043168  -3.74100299   0.09315093
 C   3.63183948  -2.49592178  -0.42769815
 C   2.76918244  -1.39184420  -0.57345343
 C   3.26881089  -0.27466872  -1.29361968
 C   2.37773345   0.65681997  -1.73969445
 C   1.01454509   0.55163641  -1.38205367
 C  -0.71394189   3.85580658   0.86860217
 C  -2.04393151   4.15340729   0.98396437
 C  -2.96752820   3.10277560   0.83951407
 C  -2.59771423   1.76069678   0.63724754
 C  -3.61606160   0.77387692   0.68491167
 C  -3.24933373  -0.53847261   0.68363840
 C  -1.89547089  -0.91419106   0.51623712
 O  -1.61131092  -2.21672823   0.65829771
 O   0.12582529   1.32957904  -2.03266470
 H   0.06494911   2.70492862  -0.59682988
 H   0.10887484  -3.09996738   0.09171428
 H   1.61391043  -4.77314464   1.03464537
 H   3.93649224  -4.58207471   0.10971449
 H   4.66010277  -2.37786318  -0.78738074
 H   4.32752739  -0.21962843  -1.55822126
 H   2.69563221   1.46551746  -2.40592787
 H   0.04700447   4.63297917   0.99375650
 H  -2.38765893   5.16637069   1.20292336
 H  -4.03678611   3.32415512   0.92891959
 H  -4.66422728   1.06788951   0.77943154
 H  -4.00036038  -1.32589221   0.80551683
 H  -2.42797759  -2.72014736   0.86580858
 H   0.54785305   1.73204040  -2.82261687
 H   0.70579407   2.24878459   0.96201313
 H   0.66160024  -2.54915339   1.61431662
 38
 Energy -920.684988534 Gradient 0.00223150  HoF 389.98 kcal
 C  -0.24940917   2.52591125   0.45350361
 C  -1.22484384   1.38657335   0.42486244
 C  -0.84934375   0.02450170   0.21226172
 C   0.52760236  -0.32229654  -0.34459508
 C   1.40438031  -1.42840897  -0.09622684
 C   1.01384451  -2.72936757   0.54584426
 C   1.96264925  -3.85486362   0.55426168
 C   3.23652929  -3.75032302   0.07423942
 C   3.63271116  -2.49837888  -0.42637681
 C   2.77119983  -1.39294531  -0.56884690
 C   3.27681393  -0.26991474  -1.27587952
 C   2.38818884   0.66334705  -1.72273111
 C   1.02274741   0.55617175  -1.37383603
 C  -0.72479460   3.86019309   0.86108741
 C  -2.05571537   4.15432643   0.97431341
 C  -2.97631894   3.10165132   0.82589252
 C  -2.60237377   1.76067520   0.62539378
 C  -3.61825546   0.77145328   0.67442626
 C  -3.24607182  -0.53916825   0.69044065
 C  -1.88930686  -0.91068353   0.53918858
 O  -1.59788643  -2.20596765   0.72263454
 O   0.13797716   1.33430581  -2.02990198
 H   0.05465612   2.71255485  -0.60670290
 H   0.10228188  -3.10712599   0.04628073
 H   1.59570885  -4.79773229   0.97360041
 H   3.93307490  -4.59081242   0.08851076
 H   4.66465148  -2.37538600  -0.77365969
 H   4.33756131  -0.21235156  -1.53167070
 H   2.70967872   1.47573773  -2.38265136
 H   0.03399550   4.63907079   0.98843316
 H  -2.40237773   5.16607911   1.19394323
 H  -4.04646400   3.32012619   0.91207344
 H  -4.66792030   1.06262125   0.76048413
 H  -3.99396307  -1.32890018   0.81991510
 H  -2.41187715  -2.70568423   0.94917550
 H   0.56462289   1.73545762  -2.81802501
 H   0.70096069   2.25794163   0.95022293
 H   0.64674936  -2.58178540   1.58214087
 38
 Energy -920.6831808871 Gradient 0.00213542  HoF 391.11 kcal
 C  -0.25647831   2.53228037   0.44449506
 C  -1.22776933   1.38943146   0.41719706
 C  -0.84694911   0.02684898   0.21421029
 C   0.52977564  -0.32066740  -0.34178901
 C   1.40243185  -1.43317268  -0.10298791
 C   1.00369379  -2.74423329   0.51352678
 C   1.95021538  -3.87161646   0.51378519
 C   3.23135526  -3.75963555   0.05593215
 C   3.63286419  -2.50136288  -0.42436723
 C   2.77294813  -1.39434022  -0.56449987
 C   3.28481944  -0.26591436  -1.25836030
 C   2.39896182   0.66948298  -1.70594335
 C   1.03120715   0.56101840  -1.36589015
 C  -0.73617108   3.86453828   0.85352681
 C  -2.06806708   4.15474962   0.96470859
 C  -2.98543236   3.09978184   0.81263505
 C  -2.60696179   1.75996030   0.61393326
 C  -3.61998875   0.76782753   0.66449852
 C  -3.24195677  -0.54068784   0.69746246
 C  -1.88231677  -0.90697889   0.56206730
 O  -1.58313624  -2.19368406   0.78635513
 O   0.15074588   1.33928123  -2.02744522
 H   0.04506392   2.72015508  -0.61649869
 H   0.09437758  -3.11180137   0.00332636
 H   1.57608070  -4.82091007   0.91124703
 H   3.92826503  -4.60006758   0.06828405
 H   4.66867505  -2.37425017  -0.75844514
 H   4.34750238  -0.20657226  -1.50535856
 H   2.72425517   1.48542247  -2.35964819
 H   0.02022597   4.64541603   0.98292968
 H  -2.41805345   5.16527243   1.18496009
 H  -4.05635243   3.31527238   0.89579136
 H  -4.67114187   1.05586769   0.74239032
 H  -3.98600342  -1.33227558   0.83448583
 H  -2.39414441  -2.68976613   1.03088790
 H   0.58275276   1.74088032  -2.81254484
 H   0.69596752   2.26749520   0.93911892
 H   0.63257555  -2.61248425   1.55011400
 38
 Energy -920.681446854 Gradient 0.00202802  HoF 392.20 kcal
 C  -0.26368507   2.53869334   0.43566959
 C  -1.23061054   1.39210359   0.40951133
 C  -0.84407630   0.02937049   0.21592341
 C   0.53211862  -0.31864429  -0.33932716
 C   1.40010089  -1.43784781  -0.11059492
 C   0.99267992  -2.75791020   0.48104609
 C   1.93648402  -3.88757753   0.47279206
 C   3.22496736  -3.76881336   0.03866031
 C   3.63229592  -2.50488892  -0.42174179
 C   2.77433945  -1.39614978  -0.56017847
 C   3.29278812  -0.26265519  -1.24113206
 C   2.41009322   0.67520136  -1.68953848
 C   1.04015266   0.56616730  -1.35802782
 C  -0.74800553   3.86877929   0.84591707
 C  -2.08095589   4.15472745   0.95510450
 C  -2.99480917   3.09714533   0.79967465
 C  -2.61154504   1.75863547   0.60284637
 C  -3.62125505   0.76317228   0.65515384
 C  -3.23698603  -0.54296047   0.70481460
 C  -1.87437496  -0.90319059   0.58484308
 O  -1.56704216  -2.17989907   0.84918625
 O   0.16402568   1.34477913  -2.02512871
 H   0.03535990   2.72782300  -0.62590924
 H   0.08155186  -3.11386427  -0.03364895
 H   1.55473877  -4.84300950   0.84812200
 H   3.92180237  -4.60909424   0.05012358
 H   4.67187530  -2.37437157  -0.74245642
 H   4.35739898  -0.20172856  -1.47927288
 H   2.73960293   1.49435927  -2.33705271
 H   0.00578913   4.65178910   0.97734295
 H  -2.43441256   5.16387418   1.17584007
 H  -4.06666747   3.30916101   0.87998721
 H  -4.67399937   1.04726653   0.72541001
 H  -3.97711827  -1.33728896   0.84997785
 H  -2.37491082  -2.67201799   1.11191162
 H   0.60146084   1.74619210  -2.80727228
 H   0.69047289   2.27705788   0.92830138
 H   0.62509569  -2.63932965   1.52068260
 38
 Energy -920.6798087652 Gradient 0.00191269  HoF 393.23 kcal
 C  -0.27106268   2.54501324   0.42703628
 C  -1.23342311   1.39468265   0.40193957
 C  -0.84084190   0.03189902   0.21738556
 C   0.53469812  -0.31611443  -0.33696561
 C   1.39765621  -1.44199187  -0.11799811
 C   0.98051848  -2.77056557   0.44767257
 C   1.92174327  -3.90239193   0.43229569
 C   3.21742188  -3.77794344   0.02242991
 C   3.63095458  -2.50904558  -0.41867914
 C   2.77549437  -1.39821173  -0.55585213
 C   3.30062634  -0.26021261  -1.22403532
 C   2.42152350   0.68038984  -1.67365330
 C   1.04939228   0.57164439  -1.35047108
 C  -0.76033559   3.87297036   0.83820487
 C  -2.09436716   4.15425320   0.94548124
 C  -3.00443102   3.09381142   0.78712707
 C  -2.61605106   1.75667917   0.59193459
 C  -3.62204349   0.75737996   0.64650913
 C  -3.23111418  -0.54597324   0.71265767
 C  -1.86561032  -0.89931532   0.60732512
 O  -1.54956705  -2.16476665   0.91089414
 O   0.17786163   1.35082759  -2.02279838
 H   0.02610203   2.73531889  -0.63507710
 H   0.06969959  -3.11517325  -0.07403735
 H   1.53269312  -4.86308586   0.78560011
 H   3.91410092  -4.61857525   0.03372141
 H   4.67437100  -2.37593489  -0.72564737
 H   4.36706386  -0.19860119  -1.45348938
 H   2.75545912   1.50241517  -2.31529374
 H  -0.00935119   4.65840033   0.97133034
 H  -2.45169159   5.16200187   1.16658725
 H  -4.07709891   3.30231913   0.86496496
 H  -4.67633829   1.03735256   0.70950871
 H  -3.96686083  -1.34236525   0.86597916
 H  -2.35376547  -2.65298245   1.19159435
 H   0.62081611   1.75228120  -2.80193373
 H   0.68506180   2.28704980   0.91807124
 H   0.61483574  -2.66541552   1.48918077
 38
 Energy -920.6782388303 Gradient 0.00179806  HoF 394.21 kcal
 C  -0.27854469   2.55144206   0.41854683
 C  -1.23611337   1.39708809   0.39442009
 C  -0.83710489   0.03459520   0.21867422
 C   0.53741622  -0.31322763  -0.33488123
 C   1.39500867  -1.44574455  -0.12551057
 C   0.96795103  -2.78184378   0.41431647
 C   1.90599162  -3.91610556   0.39217436
 C   3.20854637  -3.78697251   0.00682390
 C   3.62890319  -2.51366048  -0.41488974
 C   2.77626309  -1.40063768  -0.55147896
 C   3.30835380  -0.25864723  -1.20762015
 C   2.43322240   0.68521412  -1.65797039
 C   1.05903143   0.57717366  -1.34300662
 C  -0.77312144   3.87710703   0.83026445
 C  -2.10830910   4.15334190   0.93581280
 C  -3.01431772   3.08969781   0.77495502
 C  -2.62049296   1.75412330   0.58157420
 C  -3.62231071   0.75061304   0.63852650
 C  -3.22439354  -0.54973614   0.72079482
 C  -1.85587569  -0.89538360   0.62961495
 O  -1.53085550  -2.14834613   0.97150526
 O   0.19232269   1.35739861  -2.02062429
 H   0.01719239   2.74255149  -0.64387164
 H   0.05801484  -3.11459470  -0.11701612
 H   1.50918413  -4.88173047   0.72313439
 H   3.90430817  -4.62814477   0.01815523
 H   4.67596352  -2.37840903  -0.70823490
 H   4.37653590  -0.19665641  -1.42874194
 H   2.77193803   1.50989834  -2.29364641
 H  -0.02518932   4.66511527   0.96509457
 H  -2.46961173   5.15956359   1.15715273
 H  -4.08796408   3.29415982   0.85045830
 H  -4.67827786   1.02564229   0.69473182
 H  -3.95571603  -1.34900809   0.88263245
 H  -2.33132417  -2.63227977   1.27005141
 H   0.64093218   1.75876494  -2.79654478
 H   0.67888111   2.29705584   0.90862486
 H   0.59770772  -2.69222699   1.45569687
 38
 Energy -920.676783505 Gradient 0.00166831  HoF 395.13 kcal
 C  -0.28616099   2.55774263   0.41020704
 C  -1.23877221   1.39946203   0.38696527
 C  -0.83302516   0.03728008   0.21965970
 C   0.54033273  -0.30992317  -0.33299412
 C   1.39222768  -1.44921193  -0.13341924
 C   0.95446359  -2.79180443   0.38077150
 C   1.88892982  -3.92879355   0.35236055
 C   3.19818851  -3.79611139  -0.00805003
 C   3.62589617  -2.51908960  -0.41131855
 C   2.77676700  -1.40331516  -0.54732788
 C   3.31615874  -0.25761232  -1.19115131
 C   2.44531954   0.68982696  -1.64228054
 C   1.06891428   0.58308383  -1.33577785
 C  -0.78634717   3.88118337   0.82224427
 C  -2.12270763   4.15200505   0.92604928
 C  -3.02438340   3.08490367   0.76319354
 C  -2.62484505   1.75087081   0.57162687
 C  -3.62213433   0.74268485   0.63142737
 C  -3.21670946  -0.55421653   0.72936267
 C  -1.84527931  -0.89126881   0.65162270
 O  -1.51083252  -2.13066911   1.03090496
 O   0.20730362   1.36417343  -2.01861953
 H   0.00897143   2.74964161  -0.65240137
 H   0.04424134  -3.11194205  -0.15699730
 H   1.48474002  -4.89841035   0.66148338
 H   3.89288267  -4.63835933   0.00413239
 H   4.67662719  -2.38306815  -0.69087791
 H   4.38609513  -0.19588101  -1.40346909
 H   2.78894948   1.51706874  -2.27200224
 H  -0.04166078   4.67204342   0.95841458
 H  -2.48840811   5.15667550   1.14741090
 H  -4.09887181   3.28532276   0.83666860
 H  -4.67972511   1.01261760   0.68120875
 H  -3.94298843  -1.35590592   0.89962290
 H  -2.30720716  -2.61055099   1.34652733
 H   0.66155337   1.76576375  -2.79126748
 H   0.67265234   2.30749761   0.89999254
 H   0.58439911  -2.71485607   1.42306997
 38
 Energy -920.6754066658 Gradient 0.00153489  HoF 395.99 kcal
 C  -0.29388320   2.56406834   0.40210974
 C  -1.24141016   1.40164270   0.37939302
 C  -0.82855256   0.04012077   0.22040806
 C   0.54340082  -0.30620045  -0.33144482
 C   1.38925360  -1.45215729  -0.14151883
 C   0.94024413  -2.80052167   0.34679621
 C   1.87094760  -3.94038933   0.31321352
 C   3.18664108  -3.80516017  -0.02163140
 C   3.62196847  -2.52532522  -0.40759041
 C   2.77711813  -1.40640968  -0.54348115
 C   3.32399321  -0.25702036  -1.17455963
 C   2.45767131   0.69398089  -1.62700179
 C   1.07923258   0.58912973  -1.32875660
 C  -0.79993740   3.88513773   0.81399067
 C  -2.13752989   4.15027346   0.91614507
 C  -3.03465144   3.07941449   0.75182713
 C  -2.62912077   1.74710390   0.56219943
 C  -3.62142594   0.73391034   0.62524677
 C  -3.20828762  -0.55942007   0.73846340
 C  -1.83383099  -0.88727459   0.67314972
 O  -1.48942981  -2.11182032   1.08893396
 O   0.22258452   1.37151043  -2.01658559
 H   0.00108585   2.75661138  -0.66044415
 H   0.03010285  -3.10768710  -0.19898745
 H   1.45896636  -4.91358057   0.60050437
 H   3.87965274  -4.64857052  -0.00784887
 H   4.67609111  -2.38911636  -0.67396470
 H   4.39559268  -0.19554301  -1.37846378
 H   2.80666063   1.52338912  -2.25088308
 H  -0.05867890   4.67893480   0.95156613
 H  -2.50766000   5.15331314   1.13730997
 H  -4.11014317   3.27518381   0.82362520
 H  -4.68072877   0.99799736   0.66941155
 H  -3.92950019  -1.36417269   0.91783426
 H  -2.28152394  -2.58812137   1.42057131
 H   0.68224331   1.77315740  -2.78596834
 H   0.66569517   2.31765244   0.89210997
 H   0.56791589  -2.73691921   1.38935830
 38
 Energy -920.6741363476 Gradient 0.00139783  HoF 396.79 kcal
 C  -0.30178409   2.57025551   0.39415817
 C  -1.24401502   1.40375053   0.37198207
 C  -0.82378194   0.04291900   0.22096934
 C   0.54654736  -0.30223160  -0.33019099
 C   1.38602924  -1.45497201  -0.14991866
 C   0.92526699  -2.80821549   0.31230941
 C   1.85209126  -3.95091819   0.27462394
 C   3.17403962  -3.81399959  -0.03404581
 C   3.61751761  -2.53180085  -0.40290087
 C   2.77703754  -1.40972879  -0.53969210
 C   3.33159162  -0.25736531  -1.15868989
 C   2.47020129   0.69772187  -1.61212359
 C   1.08966815   0.59542677  -1.32205513
 C  -0.81398283   3.88905243   0.80556515
 C  -2.15281965   4.14818906   0.90597913
 C  -3.04510982   3.07333467   0.74076719
 C  -2.63334359   1.74269356   0.55327201
 C  -3.62027326   0.72408299   0.62007306
 C  -3.19890981  -0.56521171   0.74812607
 C  -1.82157481  -0.88312368   0.69433986
 O  -1.46681397  -2.09201641   1.14533756
 O   0.23850957   1.37946377  -2.01442740
 H  -0.00632765   2.76335848  -0.66827812
 H   0.01594963  -3.10216655  -0.24183739
 H   1.43294016  -4.92697569   0.54048697
 H   3.86533504  -4.65895712  -0.01767971
 H   4.67529266  -2.39622103  -0.65474736
 H   4.40482926  -0.19707747  -1.35389584
 H   2.82462389   1.52922428  -2.23015955
 H  -0.07633101   4.68606268   0.94403203
 H  -2.52777328   5.14958540   1.12666241
 H  -4.12145235   3.26462402   0.81116591
 H  -4.68127936   0.98207010   0.65876356
 H  -3.91451223  -1.37252757   0.93643684
 H  -2.25429677  -2.56474165   1.49274966
 H   0.70372948   1.78160372  -2.78034207
 H   0.65876984   2.32835744   0.88479307
 H   0.54952314  -2.75695074   1.35414622
 38
 Energy -920.6729815001 Gradient 0.00125893  HoF 397.51 kcal
 C  -0.30984632   2.57647552   0.38652608
 C  -1.24661647   1.40569764   0.36476844
 C  -0.81863464   0.04586980   0.22129800
 C   0.54982324  -0.29795343  -0.32921245
 C   1.38261771  -1.45751658  -0.15868613
 C   0.90970487  -2.81482558   0.27734103
 C   1.83255080  -3.96044450   0.23707287
 C   3.16034177  -3.82271509  -0.04538723
 C   3.61224040  -2.53886147  -0.39805064
 C   2.77664807  -1.41340851  -0.53608624
 C   3.33912258  -0.25831420  -1.14316242
 C   2.48299107   0.70116996  -1.59739312
 C   1.10053676   0.60187793  -1.31523497
 C  -0.82839125   3.89289710   0.79674998
 C  -2.16852802   4.14577040   0.89553969
 C  -3.05578116   3.06662910   0.73006760
 C  -2.63751945   1.73782365   0.54492247
 C  -3.61868478   0.71352411   0.61582547
 C  -3.18885021  -0.57160503   0.75838134
 C  -1.80849803  -0.87898314   0.71514989
 O  -1.44304415  -2.07131325   1.20014295
 O   0.25491358   1.38794927  -2.01235055
 H  -0.01358470   2.76970508  -0.67568945
 H   0.00178786  -3.09538975  -0.28668855
 H   1.40594624  -4.93891663   0.48179740
 H   3.84927466  -4.66935829  -0.02591489
 H   4.67337770  -2.40420362  -0.63585933
 H   4.41389244  -0.19925959  -1.33025424
 H   2.84330607   1.53450642  -2.20949831
 H  -0.09453003   4.69320439   0.93615985
 H  -2.54832360   5.14547624   1.11538806
 H  -4.13312280   3.25281341   0.79934651
 H  -4.68145887   0.96478759   0.65001773
 H  -3.89876200  -1.38210744   0.95614375
 H  -2.22602287  -2.54098115   1.56185033
 H   0.72589347   1.79033820  -2.77457990
 H   0.65113472   2.33884903   0.87825284
 H   0.52807089  -2.77584715   1.31776818
 38
 Energy -920.6719339128 Gradient 0.00111341  HoF 398.17 kcal
 C  -0.31807820   2.58257223   0.37891065
 C  -1.24918406   1.40755045   0.35780322
 C  -0.81325512   0.04873203   0.22158587
 C   0.55326901  -0.29334909  -0.32835838
 C   1.37920699  -1.45973092  -0.16751177
 C   0.89356407  -2.82024804   0.24170626
 C   1.81238705  -3.96874856   0.20103026
 C   3.14559513  -3.83154734  -0.05582533
 C   3.60631242  -2.54668992  -0.39339053
 C   2.77607852  -1.41744453  -0.53272963
 C   3.34661075  -0.25997364  -1.12783388
 C   2.49601717   0.70421948  -1.58278838
 C   1.11151865   0.60857160  -1.30869344
 C  -0.84322541   3.89674630   0.78761048
 C  -2.18465985   4.14307991   0.88474528
 C  -3.06656586   3.05940950   0.71967901
 C  -2.64158903   1.73236952   0.53713144
 C  -3.61669399   0.70213589   0.61278566
 C  -3.17802269  -0.57844406   0.76914410
 C  -1.79486978  -0.87478282   0.73543254
 O  -1.41841279  -2.04977568   1.25328501
 O   0.27184971   1.39695518  -2.01000371
 H  -0.02035445   2.77576912  -0.68301041
 H  -0.01057229  -3.08751403  -0.33518354
 H   1.37887643  -4.94881526   0.42589657
 H   3.83191355  -4.68037702  -0.03239756
 H   4.67070256  -2.41401969  -0.61742560
 H   4.42289340  -0.20289674  -1.30642512
 H   2.86221903   1.53926942  -2.18905880
 H  -0.11332988   4.70064661   0.92725699
 H  -2.56968019   5.14108002   1.10343404
 H  -4.14476669   3.24066478   0.78808935
 H  -4.68114709   0.94668752   0.64257540
 H  -3.88184187  -1.39162759   0.97603177
 H  -2.19641707  -2.51703750   1.62868021
 H   0.74857755   1.80061262  -2.76810161
 H   0.64350217   2.34997788   0.87214705
 H   0.50159769  -2.79299780   1.27851513
 38
 Energy -920.6709930673 Gradient 0.00097166  HoF 398.76 kcal
 C  -0.32657648   2.58879082   0.37139000
 C  -1.25179187   1.40935011   0.35096230
 C  -0.80751780   0.05183804   0.22184779
 C   0.55687293  -0.28853841  -0.32750167
 C   1.37577064  -1.46162801  -0.17606007
 C   0.87709287  -2.82467589   0.20574054
 C   1.79178541  -3.97598122   0.16633368
 C   3.12988703  -3.84047465  -0.06572959
 C   3.59962287  -2.55506637  -0.38919588
 C   2.77528454  -1.42169128  -0.52926729
 C   3.35404603  -0.26194345  -1.11244737
 C   2.50921525   0.70711584  -1.56796346
 C   1.12281650   0.61516710  -1.30191031
 C  -0.85845911   3.90061167   0.77788313
 C  -2.20124671   4.14013580   0.87350626
 C  -3.07759928   3.05167119   0.70959138
 C  -2.64568861   1.72652285   0.52995065
 C  -3.61434443   0.69017940   0.61088474
 C  -3.16657069  -0.58575180   0.78067941
 C  -1.78048218  -0.87054672   0.75533471
 O  -1.39275107  -2.02772624   1.30438744
 O   0.28928750   1.40615931  -2.00784301
 H  -0.02769847   2.78161605  -0.69032274
 H  -0.02090819  -3.07857668  -0.38797918
 H   1.35113658  -4.95722989   0.37174823
 H   3.81286153  -4.69171360  -0.03849332
 H   4.66694426  -2.42528013  -0.60062051
 H   4.43171220  -0.20690767  -1.28325980
 H   2.88162270   1.54370475  -2.16829872
 H  -0.13270164   4.70817785   0.91783300
 H  -2.59149253   5.13640466   1.09064551
 H  -4.15678996   3.22736391   0.77745800
 H  -4.68054833   0.92737188   0.63742353
 H  -3.86420259  -1.40208437   0.99738127
 H  -2.16621092  -2.49312137   1.69161453
 H   0.77251892   1.81029136  -2.76155668
 H   0.63534115   2.36095117   0.86607617
 H   0.46928155  -2.80911194   1.23671677
 38
 Energy -920.6701667655 Gradient 0.00083187  HoF 399.28 kcal
 C  -0.33534880   2.59494199   0.36388910
 C  -1.25444687   1.41107476   0.34444482
 C  -0.80166945   0.05494364   0.22192232
 C   0.56063578  -0.28345403  -0.32668599
 C   1.37228182  -1.46332453  -0.18451959
 C   0.86028447  -2.82810785   0.16985284
 C   1.77037827  -3.98265574   0.13254349
 C   3.11289580  -3.84900912  -0.07547348
 C   3.59232362  -2.56393694  -0.38503273
 C   2.77432759  -1.42611541  -0.52582949
 C   3.36151526  -0.26460499  -1.09717177
 C   2.52289808   0.70987082  -1.55297183
 C   1.13455116   0.62214477  -1.29504899
 C  -0.87432414   3.90451787   0.76768371
 C  -2.21848136   4.13702899   0.86165639
 C  -3.08899849   3.04354557   0.69962668
 C  -2.64972490   1.72028802   0.52334631
 C  -3.61148763   0.67755338   0.61047234
 C  -3.15419399  -0.59325691   0.79350271
 C  -1.76550505  -0.86627866   0.77461164
 O  -1.36596689  -2.00540760   1.35285202
 O   0.30712789   1.41540911  -2.00536620
 H  -0.03451664   2.78689468  -0.69755527
 H  -0.03071355  -3.06818305  -0.44093549
 H   1.32326079  -4.96464855   0.31904236
 H   3.79234368  -4.70308644  -0.04439720
 H   4.66219119  -2.43815383  -0.58555025
 H   4.44057599  -0.21221552  -1.25969534
 H   2.90165815   1.54795526  -2.14724621
 H  -0.15291502   4.71606218   0.90716534
 H  -2.61427666   5.13157767   1.07676009
 H  -4.16905754   3.21379481   0.76704326
 H  -4.67937309   0.90730146   0.63376141
 H  -3.84526696  -1.41229308   1.01968035
 H  -2.13398358  -2.46922393   1.75276110
 H   0.79629983   1.82091689  -2.75461402
 H   0.62698573   2.37265174   0.86059444
 H   0.43484785  -2.82319405   1.19371115
 38
 Energy -920.6694525113 Gradient 0.00070080  HoF 399.73 kcal
 C  -0.34439107   2.60133229   0.35662744
 C  -1.25713095   1.41278130   0.33787675
 C  -0.79556018   0.05827548   0.22189958
 C   0.56462034  -0.27808889  -0.32602695
 C   1.36867223  -1.46472534  -0.19287226
 C   0.84331415  -2.83041750   0.13422167
 C   1.74843659  -3.98834597   0.09972559
 C   3.09493686  -3.85807624  -0.08521914
 C   3.58428726  -2.57353624  -0.38115977
 C   2.77309332  -1.43096279  -0.52226654
 C   3.36899882  -0.26777659  -1.08158781
 C   2.53693224   0.71228428  -1.53777488
 C   1.14679710   0.62907916  -1.28807925
 C  -0.89072812   3.90858636   0.75684651
 C  -2.23629357   4.13377071   0.84911120
 C  -3.10066502   3.03496456   0.68966298
 C  -2.65383817   1.71369360   0.51715766
 C  -3.60840501   0.66452759   0.61152713
 C  -3.14134051  -0.60103938   0.80756360
 C  -1.74997609  -0.86197075   0.79335614
 O  -1.33807837  -1.98307664   1.39845909
 O   0.32557882   1.42540889  -2.00247829
 H  -0.04117101   2.79194240  -0.70442742
 H  -0.03986566  -3.05653822  -0.49447570
 H   1.29447776  -4.97053374   0.26804816
 H   3.77001358  -4.71535901  -0.05058614
 H   4.65672535  -2.45183417  -0.56996974
 H   4.44934602  -0.21840480  -1.23643903
 H   2.92242938   1.55157907  -2.12595846
 H  -0.17385583   4.72415728   0.89618142
 H  -2.63775406   5.12653678   1.06180811
 H  -4.18170712   3.19911497   0.75699567
 H  -4.67800659   0.88638357   0.63312018
 H  -3.82563879  -1.42299546   1.04454695
 H  -2.10046800  -2.44580895   1.81051768
 H   0.82073446   1.83129449  -2.74758995
 H   0.61777652   2.38495879   0.85626833
 H   0.39816346  -2.83553120   1.14996971
 38
 Energy -920.6688551762 Gradient 0.00058772  HoF 400.10 kcal
 C  -0.35390586   2.60785382   0.34899558
 C  -1.25996904   1.41461338   0.33160534
 C  -0.78949539   0.06178836   0.22201569
 C   0.56871596  -0.27243985  -0.32506624
 C   1.36501426  -1.46584721  -0.20070210
 C   0.82634675  -2.83163282   0.09977061
 C   1.72590631  -3.99338694   0.06781843
 C   3.07589539  -3.86758849  -0.09599008
 C   3.57552269  -2.58391866  -0.37798096
 C   2.77163952  -1.43612467  -0.51854374
 C   3.37652603  -0.27165460  -1.06573430
 C   2.55130214   0.71422498  -1.52217736
 C   1.15925634   0.63634591  -1.28070793
 C  -0.90785288   3.91287956   0.74522021
 C  -2.25484813   4.13048998   0.83567555
 C  -3.11270020   3.02609690   0.67972937
 C  -2.65795722   1.70678335   0.51171056
 C  -3.60493338   0.65108078   0.61426069
 C  -3.12767981  -0.60880732   0.82295099
 C  -1.73397091  -0.85753203   0.81163233
 O  -1.30905091  -1.96089280   1.44109552
 O   0.34499724   1.43580612  -1.99936737
 H  -0.04735872   2.79728553  -0.71144702
 H  -0.04776262  -3.04377592  -0.54736571
 H   1.26529449  -4.97523346   0.21876659
 H   3.74636858  -4.72847766  -0.05846877
 H   4.65042863  -2.46694124  -0.55547035
 H   4.45813153  -0.22578647  -1.21247193
 H   2.94370082   1.55466382  -2.10415087
 H  -0.19574596   4.73284526   0.88328159
 H  -2.66230518   5.12149576   1.04528091
 H  -4.19461888   3.18420029   0.74710164
 H  -4.67614894   0.86501746   0.63419313
 H  -3.80486327  -1.43321807   1.07080638
 H  -2.06608810  -2.42477559   1.86193172
 H   0.84656030   1.84277630  -2.73969932
 H   0.60817907   2.39718074   0.85150161
 H   0.36043489  -2.84563687   1.10623347
 38
 Energy -920.6683458475 Gradient 0.00049099  HoF 400.42 kcal
 C  -0.36386590   2.61495248   0.34133145
 C  -1.26278615   1.41660974   0.32575506
 C  -0.78298185   0.06582386   0.22244796
 C   0.57310458  -0.26666331  -0.32415578
 C   1.36129022  -1.46675809  -0.20814333
 C   0.80946470  -2.83177138   0.06736899
 C   1.70266077  -3.99788299   0.03630886
 C   3.05568991  -3.87762637  -0.10786859
 C   3.56598584  -2.59513310  -0.37568020
 C   2.76996004  -1.44174603  -0.51480697
 C   3.38409941  -0.27615105  -1.04972548
 C   2.56615965   0.71599408  -1.50605883
 C   1.17237587   0.64349890  -1.27307806
 C  -0.92576533   3.91766934   0.73249693
 C  -2.27425793   4.12721802   0.82110895
 C  -3.12520752   3.01685699   0.66967110
 C  -2.66219116   1.69965054   0.50682371
 C  -3.60113843   0.63736987   0.61855936
 C  -3.11332752  -0.61659288   0.83978082
 C  -1.71726401  -0.85295390   0.82956558
 O  -1.27909553  -1.93944050   1.48033079
 O   0.36506941   1.44666273  -1.99570489
 H  -0.05484244   2.80221808  -0.71890381
 H  -0.05730904  -3.02948363  -0.59520309
 H   1.23504601  -4.97891040   0.17029760
 H   3.72064961  -4.74260492  -0.06892819
 H   4.64310954  -2.48337143  -0.54262403
 H   4.46684918  -0.23406415  -1.18905459
 H   2.96587217   1.55743000  -2.08158196
 H  -0.21874803   4.74222849   0.86933869
 H  -2.68795299   5.11639555   1.02703633
 H  -4.20808791   3.16827698   0.73741043
 H  -4.67404393   0.84270977   0.63802234
 H  -3.78317651  -1.44371237   1.09896075
 H  -2.03020313  -2.40343689   1.91188838
 H   0.87305582   1.85460120  -2.73113936
 H   0.59836412   2.41086787   0.84633191
 H   0.32567393  -2.85377980   1.06580869
 38
 Energy -920.6679266869 Gradient 0.00040730  HoF 400.68 kcal
 C  -0.37426522   2.62210855   0.33334936
 C  -1.26578342   1.41864551   0.32003150
 C  -0.77669635   0.06998611   0.22281818
 C   0.57756108  -0.26075415  -0.32316440
 C   1.35764072  -1.46738751  -0.21497807
 C   0.79286597  -2.83089588   0.03733669
 C   1.67906036  -4.00184249   0.00564512
 C   3.03467635  -3.88804414  -0.12133691
 C   3.55599996  -2.60705368  -0.37444435
 C   2.76821618  -1.44772337  -0.51092874
 C   3.39185737  -0.28129282  -1.03318688
 C   2.58153111   0.71744492  -1.48913615
 C   1.18588951   0.65081432  -1.26513668
 C  -0.94464836   3.92256866   0.71874301
 C  -2.29458599   4.12384730   0.80542947
 C  -3.13825300   3.00728882   0.65936956
 C  -2.66647988   1.69229587   0.50251545
 C  -3.59717839   0.62352344   0.62428877
 C  -3.09855590  -0.62411393   0.85783712
 C  -1.70042917  -0.84815618   0.84704618
 O  -1.24832958  -1.91840444   1.51631008
 O   0.38623907   1.45789754  -1.99164910
 H  -0.06143953   2.80707627  -0.72626909
 H  -0.06800625  -3.01406741  -0.63767700
 H   1.20461753  -4.98158500   0.12377724
 H   3.69383746  -4.75751637  -0.08236074
 H   4.63522657  -2.50120752  -0.53134496
 H   4.47573779  -0.24353876  -1.16452409
 H   2.98878237   1.55993640  -2.05781988
 H  -0.24300934   4.75207263   0.85338254
 H  -2.71478245   5.11119520   1.00698438
 H  -4.22201964   3.15199684   0.72750919
 H  -4.67160909   0.82064549   0.64329900
 H  -3.76063771  -1.45367166   1.12844504
 H  -1.99289362  -2.38202206   1.95967903
 H   0.90110902   1.86790401  -2.72121385
 H   0.58770020   2.42527566   0.84208328
 H   0.29445160  -2.85985726   1.02894212
 38
 Energy -920.66757636 Gradient 0.00033801  HoF 400.90 kcal
 C  -0.38519663   2.62970469   0.32520293
 C  -1.26887375   1.42073721   0.31434289
 C  -0.77022488   0.07452288   0.22362790
 C   0.58246222  -0.25455958  -0.32132575
 C   1.35415037  -1.46765983  -0.22092335
 C   0.77665363  -2.82908955   0.00986952
 C   1.65522011  -4.00526779  -0.02479673
 C   3.01303990  -3.89886106  -0.13640856
 C   3.54548191  -2.61958561  -0.37449190
 C   2.76636121  -1.45400204  -0.50713577
 C   3.39967379  -0.28692896  -1.01668524
 C   2.59722848   0.71883086  -1.47140881
 C   1.19992702   0.65813739  -1.25623087
 C  -0.96433089   3.92787752   0.70389006
 C  -2.31575499   4.12048991   0.78869904
 C  -3.15177503   2.99742378   0.64882535
 C  -2.67093046   1.68483041   0.49825961
 C  -3.59299768   0.60959291   0.63116351
 C  -3.08338673  -0.63151873   0.87685729
 C  -1.68327700  -0.84336539   0.86413810
 O  -1.21713784  -1.89833551   1.54921361
 O   0.40808736   1.46929878  -1.98699309
 H  -0.06834785   2.81162436  -0.73381780
 H  -0.07997924  -2.99769035  -0.67490946
 H   1.17354390  -4.98325890   0.07771848
 H   3.66585486  -4.77310539  -0.09885620
 H   4.62656237  -2.51989047  -0.52229883
 H   4.48452584  -0.25380589  -1.14118664
 H   3.01214698   1.56232136  -2.03304500
 H  -0.26825235   4.76241592   0.83631835
 H  -2.74267174   5.10590744   0.98549003
 H  -4.23647814   3.13477682   0.71778960
 H  -4.66897345   0.79805411   0.65098058
 H  -3.73756905  -1.46348851   1.15940982
 H  -1.95493920  -2.36064918   2.00535613
 H   0.93010856   1.87949834  -2.71138264
 H   0.57620743   2.44047675   0.83801875
 H   0.26715989  -2.86432489   0.99641404
 38
 Energy -920.6672856187 Gradient 0.00028585  HoF 401.09 kcal
 C  -0.39633681   2.63752315   0.31693687
 C  -1.27183509   1.42302666   0.30966843
 C  -0.76352916   0.07935080   0.22546060
 C   0.58735957  -0.24835518  -0.31945868
 C   1.35064627  -1.46776692  -0.22661056
 C   0.76059556  -2.82651680  -0.01547572
 C   1.63103471  -4.00826111  -0.05470199
 C   2.99070828  -3.90987093  -0.15334526
 C   3.53447917  -2.63257863  -0.37594351
 C   2.76432710  -1.46053187  -0.50356598
 C   3.40746548  -0.29292517  -0.99977146
 C   2.61314678   0.72009230  -1.45303599
 C   1.21412555   0.66553903  -1.24711003
 C  -0.98457848   3.93351416   0.68779810
 C  -2.33742607   4.11709267   0.77087545
 C  -3.16539425   2.98726471   0.63830425
 C  -2.67522845   1.67712028   0.49518121
 C  -3.58845728   0.59553517   0.63862875
 C  -3.06767201  -0.63864190   0.89650502
 C  -1.66586870  -0.83840827   0.88125711
 O  -1.18578930  -1.87915790   1.57955084
 O   0.43040990   1.48082800  -1.98195184
 H  -0.07479955   2.81561909  -0.74139949
 H  -0.09359817  -2.98044615  -0.70706742
 H   1.14225697  -4.98409629   0.03336903
 H   3.63702798  -4.78909721  -0.11843565
 H   4.61730401  -2.53957617  -0.51511739
 H   4.49328145  -0.26476205  -1.11674978
 H   3.03587683   1.56470333  -2.00713605
 H  -0.29438368   4.77349870   0.81660802
 H  -2.77139663   5.10056835   0.96191638
 H  -4.25094346   3.11736294   0.70775127
 H  -4.66586165   0.77537753   0.65996969
 H  -3.71385799  -1.47275583   1.19053757
 H  -1.91670791  -2.34131101   2.04697689
 H   0.95963337   1.89252909  -2.70033344
 H   0.56436225   2.45676735   0.83445474
 H   0.24342707  -2.86721985   0.96755765
 38
 Energy -920.6670427423 Gradient 0.00024026  HoF 401.24 kcal
 C  -0.40764302   2.64527105   0.30904159
 C  -1.27497877   1.42519850   0.30522029
 C  -0.75725436   0.08427025   0.22661909
 C   0.59236188  -0.24214655  -0.31746647
 C   1.34711487  -1.46772039  -0.23189781
 C   0.74487915  -2.82346692  -0.03908993
 C   1.60700649  -4.01080965  -0.08461094
 C   2.96832032  -3.92086671  -0.17083717
 C   3.52321682  -2.64575414  -0.37791900
 C   2.76209094  -1.46734334  -0.50017695
 C   3.41513244  -0.29951921  -0.98322689
 C   2.62919852   0.72102759  -1.43440783
 C   1.22863803   0.67278524  -1.23756931
 C  -1.00520321   3.93913036   0.67107234
 C  -2.35948372   4.11373678   0.75157279
 C  -3.17929560   2.97706613   0.62738415
 C  -2.67967468   1.66948240   0.49264336
 C  -3.58387937   0.58178862   0.64832089
 C  -3.05196208  -0.64542253   0.91749072
 C  -1.64851425  -0.83341539   0.89772854
 O  -1.15388692  -1.86042601   1.60731382
 O   0.45324731   1.49261800  -1.97628636
 H  -0.08106088   2.81901674  -0.74851075
 H  -0.10860063  -2.96288055  -0.73488346
 H   1.11094457  -4.98418883  -0.01108875
 H   3.60788572  -4.80510189  -0.13934800
 H   4.60761311  -2.55948919  -0.50890533
 H   4.50176613  -0.27661207  -1.09368129
 H   3.05983179   1.56667365  -1.98083660
 H  -0.32098843   4.78447184   0.79673045
 H  -2.80051345   5.09531869   0.93605630
 H  -4.26569049   3.09959424   0.69763857
 H  -4.66269570   0.75302655   0.66949032
 H  -3.68997349  -1.48175647   1.22314775
 H  -1.87743019  -2.32162445   2.08718379
 H   0.99011590   1.90605658  -2.68801464
 H   0.55193773   2.47311282   0.83175161
 H   0.22333215  -2.86956437   0.94221388
 38
 Energy -920.6668323952 Gradient 0.00020101  HoF 401.37 kcal
 C  -0.41930261   2.65326586   0.30147535
 C  -1.27810256   1.42745040   0.30057025
 C  -0.75076623   0.08938631   0.22848498
 C   0.59778558  -0.23576974  -0.31485591
 C   1.34396017  -1.46736243  -0.23627880
 C   0.72975176  -2.81964246  -0.05899342
 C   1.58300916  -4.01281523  -0.11339231
 C   2.94559103  -3.93212992  -0.19067768
 C   3.51172281  -2.65957929  -0.38236867
 C   2.75997177  -1.47445159  -0.49734883
 C   3.42289435  -0.30676847  -0.96743320
 C   2.64543445   0.72162411  -1.41574839
 C   1.24340792   0.68009841  -1.22765590
 C  -1.02674186   3.94483084   0.65411712
 C  -2.38240101   4.11012068   0.73164801
 C  -3.19351551   2.96645673   0.61578811
 C  -2.68405739   1.66165734   0.48970224
 C  -3.57902642   0.56813768   0.65860363
 C  -3.03595257  -0.65186421   0.93861575
 C  -1.63112029  -0.82819369   0.91413073
 O  -1.12239821  -1.84225202   1.63332130
 O   0.47652021   1.50470954  -1.96968173
 H  -0.08592758   2.82296987  -0.75461657
 H  -0.12548980  -2.94469087  -0.75531071
 H   1.07960006  -4.98327368  -0.05265006
 H   3.57811422  -4.82163808  -0.16459864
 H   4.59743826  -2.58055638  -0.50685603
 H   4.51024455  -0.28944914  -1.07153537
 H   3.08392908   1.56822310  -1.95442413
 H  -0.34880166   4.79573656   0.77621310
 H  -2.83086244   5.08960703   0.90923735
 H  -4.28071206   3.08121500   0.68659310
 H  -4.65911359   0.73072775   0.68169333
 H  -3.66568582  -1.49001876   1.25597983
 H  -1.83837008  -2.30102170   2.12679618
 H   1.02051663   1.92083356  -2.67448662
 H   0.53840122   2.49002389   0.83079804
 H   0.20813011  -2.87050471   0.92276569
 38
 Energy -920.666664479 Gradient 0.00017002  HoF 401.48 kcal
 C  -0.43140292   2.66154488   0.29325266
 C  -1.28117487   1.42971614   0.29687510
 C  -0.74397020   0.09485739   0.23094670
 C   0.60350433  -0.22919257  -0.31183976
 C   1.34114139  -1.46653838  -0.23997518
 C   0.71520125  -2.81482135  -0.07657587
 C   1.55878901  -4.01419564  -0.14166454
 C   2.92244232  -3.94336925  -0.21264990
 C   3.49993101  -2.67351216  -0.38788699
 C   2.75794647  -1.48150263  -0.49437106
 C   3.43074303  -0.31409091  -0.95139507
 C   2.66181179   0.72212568  -1.39661639
 C   1.25842843   0.68728767  -1.21731815
 C  -1.04878561   3.95066637   0.63632440
 C  -2.40579357   4.10614733   0.71170307
 C  -3.20797922   2.95535381   0.60481704
 C  -2.68845792   1.65360224   0.48759919
 C  -3.57398892   0.55419312   0.66856460
 C  -3.01974630  -0.65847156   0.95912771
 C  -1.61354704  -0.82296827   0.93016242
 O  -1.09108924  -1.82445769   1.65792386
 O   0.50007569   1.51645620  -1.96298053
 H  -0.09271160   2.82648351  -0.76190762
 H  -0.14373024  -2.92551858  -0.77073763
 H   1.04761661  -4.98127793  -0.09313563
 H   3.54763730  -4.83820753  -0.19343306
 H   4.58680938  -2.60190779  -0.50638029
 H   4.51870088  -0.30254981  -1.04985576
 H   3.10817495   1.56953796  -1.92752545
 H  -0.37735806   4.80731454   0.75428196
 H  -2.86189302   5.08335792   0.88225230
 H  -4.29596705   3.06206530   0.67638301
 H  -4.65534282   0.70791184   0.69318295
 H  -3.64120145  -1.49858613   1.28759951
 H  -1.79988751  -2.28273213   2.16218402
 H   1.05129759   1.93374699  -2.66151916
 H   0.52499546   2.50791753   0.82801622
 H   0.19664975  -2.87027839   0.90735362
 38
 Energy -920.6665201252 Gradient 0.00014058  HoF 401.57 kcal
 C  -0.44375029   2.66975189   0.28448666
 C  -1.28438555   1.43200286   0.29312907
 C  -0.73740514   0.10040084   0.23344799
 C   0.60920493  -0.22261811  -0.30863049
 C   1.33823189  -1.46563827  -0.24340545
 C   0.70073425  -2.80994485  -0.09372970
 C   1.53491716  -4.01512938  -0.17000373
 C   2.89949176  -3.95409728  -0.23441262
 C   3.48813394  -2.68718732  -0.39345788
 C   2.75577392  -1.48857665  -0.49140904
 C   3.43851607  -0.32165856  -0.93510042
 C   2.67832265   0.72252052  -1.37701637
 C   1.27360411   0.69444272  -1.20669298
 C  -1.07128946   3.95641913   0.61721210
 C  -2.42949778   4.10197925   0.69133213
 C  -3.22258309   2.94409588   0.59452811
 C  -2.69285007   1.64556378   0.48604824
 C  -3.56874721   0.54042034   0.67945201
 C  -3.00324534  -0.66464531   0.98016348
 C  -1.59596038  -0.81768607   0.94583662
 O  -1.05977656  -1.80729790   1.68068718
 O   0.52383824   1.52788268  -1.95605701
 H  -0.09870507   2.82968383  -0.76935920
 H  -0.16199899  -2.90632435  -0.78515737
 H   1.01625477  -4.97873477  -0.13372315
 H   3.51746832  -4.85408304  -0.22216471
 H   4.57611243  -2.62309685  -0.50610076
 H   4.52705550  -0.31611840  -1.02738871
 H   3.13259421   1.57076244  -1.89984958
 H  -0.40653166   4.81896924   0.72978669
 H  -2.89314324   5.07686685   0.85467526
 H  -4.31124063   3.04264545   0.66741970
 H  -4.65125403   0.68535247   0.70617563
 H  -3.61631411  -1.50642707   1.31976726
 H  -1.76143247  -2.26476607   2.19565568
 H   1.08208998   1.94665832  -2.64818051
 H   0.51085142   2.52616479   0.82557935
 H   0.18608850  -2.87035309   0.89262147
 38
 Energy -920.6663988837 Gradient 0.00011654  HoF 401.64 kcal
 C  -0.45619245   2.67799599   0.27613239
 C  -1.28752370   1.43422934   0.28940372
 C  -0.73067311   0.10607911   0.23628392
 C   0.61520277  -0.21606718  -0.30502569
 C   1.33547470  -1.46467179  -0.24633758
 C   0.68654836  -2.80463191  -0.10887364
 C   1.51097598  -4.01563222  -0.19701661
 C   2.87629733  -3.96483686  -0.25683885
 C   3.47605353  -2.70129859  -0.40047023
 C   2.75353839  -1.49604659  -0.48892933
 C   3.44623273  -0.32992029  -0.91949654
 C   2.69495312   0.72249695  -1.35723153
 C   1.28908886   0.70157348  -1.19540964
 C  -1.09402757   3.96204828   0.59812194
 C  -2.45344608   4.09757063   0.67002419
 C  -3.23719758   2.93261339   0.58333759
 C  -2.69717442   1.63746595   0.48428734
 C  -3.56344847   0.52690092   0.69026243
 C  -2.98693615  -0.67054725   1.00088889
 C  -1.57861501  -0.81223564   0.96117738
 O  -1.02898098  -1.79027764   1.70232867
 O   0.54831959   1.54006500  -1.94800609
 H  -0.10483337   2.83290205  -0.77632042
 H  -0.18069184  -2.88696439  -0.79634036
 H   0.98463239  -4.97542075  -0.17191353
 H   3.48674899  -4.86999890  -0.25232315
 H   4.56490610  -2.64495443  -0.50850483
 H   4.53520979  -0.33086928  -1.00677632
 H   3.15718583   1.57142743  -1.87194279
 H  -0.43619306   4.83053166   0.70564088
 H  -2.92485760   5.07000970   0.82555164
 H  -4.32651691   3.02288573   0.65722557
 H  -4.64702954   0.66316159   0.71903985
 H  -3.59168673  -1.51397761   1.35123063
 H  -1.72293063  -2.24564560   2.22949503
 H   1.11400256   1.96025316  -2.63323813
 H   0.49641460   2.54463871   0.82354860
 H   0.17693811  -2.86977230   0.88049802
 38
 Energy -920.6662980457 Gradient 0.00009595  HoF 401.71 kcal
 C  -0.46844146   2.68616494   0.26868698
 C  -1.29042014   1.43648300   0.28617073
 C  -0.72387272   0.11187185   0.23949212
 C   0.62128195  -0.20952364  -0.30144289
 C   1.33264020  -1.46367568  -0.24939656
 C   0.67237110  -2.79906517  -0.12274829
 C   1.48680881  -4.01585119  -0.22316762
 C   2.85271599  -3.97547240  -0.27967522
 C   3.46359275  -2.71561917  -0.40832954
 C   2.75107326  -1.50383107  -0.48709962
 C   3.45381154  -0.33880947  -0.90447378
 C   2.71160779   0.72197280  -1.33761900
 C   1.30467002   0.70862265  -1.18414764
 C  -1.11694168   3.96751490   0.57907803
 C  -2.47750429   4.09296213   0.64800737
 C  -3.25170243   2.92100445   0.57139741
 C  -2.70123245   1.62941619   0.48246947
 C  -3.55782989   0.51369579   0.70109664
 C  -2.97038377  -0.67583956   1.02184830
 C  -1.56123953  -0.80656320   0.97652768
 O  -0.99863017  -1.77364567   1.72294633
 O   0.57316829   1.55275747  -1.93924732
 H  -0.10868813   2.83626524  -0.78152818
 H  -0.20032060  -2.86774953  -0.80453365
 H   0.95279760  -4.97159498  -0.20827906
 H   3.45562634  -4.88569977  -0.28312587
 H   4.55323653  -2.66726305  -0.51219867
 H   4.54315900  -0.34639337  -0.98659704
 H   3.18187930   1.57154986  -1.84394089
 H  -0.46604900   4.84181112   0.68171082
 H  -2.95680796   5.06283648   0.79519592
 H  -4.34164442   3.00300977   0.64566803
 H  -4.64238801   0.64140127   0.73180341
 H  -3.56684310  -1.52054827   1.38302457
 H  -1.68510084  -2.22747169   2.26116423
 H   1.14634885   1.97583620  -2.61652298
 H   0.48118598   2.56320220   0.82403460
 H   0.17001931  -2.86836034   0.87065512
 38
 Energy -920.6662178674 Gradient 0.00007893  HoF 401.76 kcal
 C  -0.48099679   2.69418851   0.26087251
 C  -1.29341860   1.43854965   0.28329324
 C  -0.71696980   0.11767729   0.24318915
 C   0.62754866  -0.20284386  -0.29751813
 C   1.33016935  -1.46226074  -0.25184967
 C   0.65861519  -2.79283672  -0.13557472
 C   1.46286403  -4.01516993  -0.24925876
 C   2.82926382  -3.98540876  -0.30285530
 C   3.45125431  -2.72953777  -0.41648182
 C   2.74876619  -1.51135965  -0.48540272
 C   3.46120592  -0.34786710  -0.89074172
 C   2.72779060   0.72096869  -1.31917988
 C   1.32001515   0.71543241  -1.17293362
 C  -1.14011675   3.97275779   0.55896385
 C  -2.50176632   4.08792905   0.62516292
 C  -3.26624294   2.90898397   0.55986508
 C  -2.70527108   1.62112459   0.48149381
 C  -3.55197608   0.50040928   0.71315905
 C  -2.95352142  -0.68109670   1.04346850
 C  -1.54361027  -0.80089762   0.99212737
 O  -0.96823553  -1.75750369   1.74301251
 O   0.59755319   1.56538007  -1.93016357
 H  -0.11321182   2.83869101  -0.78725634
 H  -0.21968506  -2.84771811  -0.81114222
 H   0.92109748  -4.96663992  -0.24473983
 H   3.42443006  -4.90063362  -0.31484418
 H   4.54156385  -2.68924587  -0.51655348
 H   4.55078553  -0.36214846  -0.96883383
 H   3.20577394   1.57080081  -1.81779249
 H  -0.49615873   4.85276047   0.65655171
 H  -2.98902854   5.05513034   0.76356367
 H  -4.35673207   2.98258804   0.63511751
 H  -4.63745288   0.61945204   0.74622576
 H  -3.54159146  -1.52709877   1.41528003
 H  -1.64738033  -2.20923919   2.29219219
 H   1.17773290   1.98973282  -2.60068383
 H   0.46555671   2.58201569   0.82395172
 H   0.16385487  -2.86695342   0.86193520
 38
 Energy -920.6661387888 Gradient 0.00006256  HoF 401.81 kcal
 C  -0.49419150   2.70216189   0.25225732
 C  -1.29654841   1.44046787   0.28063699
 C  -0.71010478   0.12356396   0.24688042
 C   0.63392223  -0.19600680  -0.29362060
 C   1.32778498  -1.46057845  -0.25427368
 C   0.64542084  -2.78636622  -0.14695960
 C   1.43954713  -4.01399129  -0.27425598
 C   2.80627310  -3.99472399  -0.32649284
 C   3.43900781  -2.74297607  -0.42574712
 C   2.74641242  -1.51867139  -0.48430135
 C   3.46844630  -0.35682935  -0.87742699
 C   2.74384244   0.72000005  -1.30094828
 C   1.33530724   0.72245859  -1.16180799
 C  -1.16420243   3.97769170   0.53793310
 C  -2.52681856   4.08214516   0.60236466
 C  -3.28118833   2.89616911   0.54887950
 C  -2.70939075   1.61238230   0.48113560
 C  -3.54588166   0.48676841   0.72603647
 C  -2.93621594  -0.68642937   1.06560001
 C  -1.52572935  -0.79518076   1.00771972
 O  -0.93717981  -1.74102413   1.76259676
 O   0.62163565   1.57760932  -1.92120139
 H  -0.11877813   2.84099569  -0.79379576
 H  -0.23908200  -2.82804852  -0.81505509
 H   0.89024296  -4.96112214  -0.27895231
 H   3.39385820  -4.91468859  -0.34739468
 H   4.52984969  -2.71063898  -0.52287075
 H   4.55819220  -0.37785715  -0.95148187
 H   3.22947090   1.57006585  -1.79175804
 H  -0.52758945   4.86369996   0.62917954
 H  -3.02226154   5.04641468   0.73187618
 H  -4.37213895   2.96114202   0.62535035
 H  -4.63218418   0.59707877   0.76181275
 H  -3.51560586  -1.53365631   1.44800312
 H  -1.60847977  -2.19079034   2.32295006
 H   1.20845155   2.00380544  -2.58483298
 H   0.44945915   2.60142636   0.82264489
 H   0.15966707  -2.86515157   0.85515562
 38
 Energy -920.6660948138 Gradient 0.00004794  HoF 401.83 kcal
 C  -0.50730389   2.71036137   0.24385342
 C  -1.29940943   1.44244304   0.27809428
 C  -0.70304115   0.12964252   0.25077103
 C   0.64039810  -0.18949502  -0.28971742
 C   1.32542561  -1.45902950  -0.25656201
 C   0.63232040  -2.77974600  -0.15671696
 C   1.41598383  -4.01255317  -0.29839203
 C   2.78289943  -4.00393967  -0.35033923
 C   3.42646441  -2.75663909  -0.43552526
 C   2.74394965  -1.52629424  -0.48358240
 C   3.47559429  -0.36629105  -0.86454689
 C   2.76006596   0.71889747  -1.28222117
 C   1.35084792   0.72904069  -1.15038913
 C  -1.18847273   3.98252105   0.51696731
 C  -2.55199770   4.07608351   0.57905177
 C  -3.29600172   2.88315829   0.53719802
 C  -2.71326317   1.60368181   0.48031508
 C  -3.53958874   0.47343170   0.73821493
 C  -2.91894525  -0.69134317   1.08704524
 C  -1.50793678  -0.78913259   1.02305356
 O  -0.90681757  -1.72449992   1.78158132
 O   0.64628916   1.59016639  -1.91126411
 H  -0.12405613   2.84368373  -0.79992979
 H  -0.25938356  -2.80847824  -0.81549666
 H   0.85900002  -4.95510109  -0.31170767
 H   3.36273208  -4.92856708  -0.38040894
 H   4.51772959  -2.73247231  -0.53005737
 H   4.56541751  -0.39433647  -0.93505438
 H   3.25335573   1.56919379  -1.76494147
 H  -0.55936871   4.87443671   0.60233913
 H  -3.05574606   5.03720961   0.69957849
 H  -4.38738700   2.93933705   0.61454302
 H  -4.62665308   0.57508205   0.77647948
 H  -3.48967193  -1.53948276   1.48029934
 H  -1.57061364  -2.17249133   2.35219724
 H   1.23981061   2.01831345  -2.56768416
 H   0.43314679   2.62132124   0.82169005
 H   0.15777640  -2.86289806   0.85096290
 38
 Energy -920.6660475021 Gradient 0.00003314  HoF 401.86 kcal
 C  -0.52048857   2.71806205   0.23491408
 C  -1.30254071   1.44423658   0.27525431
 C  -0.69644991   0.13558185   0.25461151
 C   0.64670842  -0.18297401  -0.28559195
 C   1.32301416  -1.45737812  -0.25868348
 C   0.61928388  -2.77314939  -0.16803123
 C   1.39281859  -4.01079382  -0.32319848
 C   2.75983696  -4.01258013  -0.37420808
 C   3.41396328  -2.76984701  -0.44480096
 C   2.74150297  -1.53368993  -0.48207503
 C   3.48289451  -0.37562884  -0.85012181
 C   2.77656722   0.71782878  -1.26191512
 C   1.36667148   0.73590256  -1.13798219
 C  -1.21247315   3.98686847   0.49534559
 C  -2.57675489   4.06981184   0.55589809
 C  -3.31056177   2.87029266   0.52623956
 C  -2.71718083   1.59518876   0.47993629
 C  -3.53346564   0.46075693   0.75117067
 C  -2.90214387  -0.69573954   1.10849222
 C  -1.49086752  -0.78338392   1.03752186
 O  -0.87761233  -1.70963357   1.79802660
 O   0.67193972   1.60299356  -1.90088161
 H  -0.12883229   2.84614236  -0.80620921
 H  -0.27758487  -2.78876134  -0.81996086
 H   0.82834590  -4.94868783  -0.34548597
 H   3.33210971  -4.94158181  -0.41338466
 H   4.50562974  -2.75371703  -0.53641567
 H   4.57266622  -0.41102905  -0.91799131
 H   3.27768034   1.56832939  -1.73618725
 H  -0.59072158   4.88457635   0.57404677
 H  -3.08855278   5.02775444   0.66752500
 H  -4.40224356   2.91793197   0.60512528
 H  -4.62114769   0.55415065   0.79256078
 H  -3.46444571  -1.54462019   1.51207858
 H  -1.53375564  -2.15523768   2.37923862
 H   1.27282335   2.03272993  -2.54957594
 H   0.41630876   2.64066258   0.82062550
 H   0.15282576  -2.86156790   0.84341349
 38
 Energy -920.666017673 Gradient 0.00002155  HoF 401.88 kcal
 C  -0.53393929   2.72535636   0.22566586
 C  -1.30579452   1.44569434   0.27295284
 C  -0.69008042   0.14126012   0.25822848
 C   0.65263177  -0.17661264  -0.28238925
 C   1.32042049  -1.45562074  -0.26175626
 C   0.60658517  -2.76648644  -0.17983730
 C   1.37029087  -4.00846338  -0.34873215
 C   2.73735757  -4.02027825  -0.39863058
 C   3.40168700  -2.78216320  -0.45433573
 C   2.73888436  -1.54061143  -0.48110861
 C   3.48971945  -0.38432284  -0.83564562
 C   2.79245527   0.71695631  -1.24204416
 C   1.38191091   0.74259184  -1.12641963
 C  -1.23656539   3.99068622   0.47334644
 C  -2.60149364   4.06297373   0.53318866
 C  -3.32499301   2.85702198   0.51679223
 C  -2.72100057   1.58647281   0.48111350
 C  -3.52702339   0.44817363   0.76643890
 C  -2.88484672  -0.69996471   1.13145596
 C  -1.47349888  -0.77777306   1.05211463
 O  -0.84787715  -1.69569326   1.81319571
 O   0.69685900   1.61579910  -1.89082343
 H  -0.13438354   2.84774275  -0.81292282
 H  -0.29581969  -2.76949627  -0.82398956
 H   0.79864489  -4.94173300  -0.38022899
 H   3.30225644  -4.95333892  -0.44701617
 H   4.49369727  -2.77377670  -0.54265606
 H   4.57964478  -0.42587864  -0.89722027
 H   3.30136658   1.56802096  -1.70694216
 H  -0.62219319   4.89406971   0.54482810
 H  -3.12128399   5.01761312   0.63582767
 H  -4.41686014   2.89612570   0.59795379
 H  -4.61521635   0.53339295   0.81193713
 H  -3.43841132  -1.54939335   1.54575568
 H  -1.49592738  -2.13845627   2.40544384
 H   1.30514419   2.04862430  -2.53057608
 H   0.39933085   2.65982750   0.81871496
 H   0.14893750  -2.86027051   0.83563976
 38
 Energy -920.6659973738 Gradient 0.00000976  HoF 401.89 kcal
 C  -0.54742124   2.73305464   0.21874464
 C  -1.30858895   1.44726639   0.27117604
 C  -0.68275391   0.14745900   0.26333861
 C   0.65974675  -0.16989774  -0.27742984
 C   1.31888159  -1.45339016  -0.26278571
 C   0.59512444  -2.75907059  -0.18480665
 C   1.34802373  -4.00558868  -0.36918239
 C   2.71483746  -4.02792988  -0.42311907
 C   3.38947809  -2.79486614  -0.46705852
 C   2.73663691  -1.54792594  -0.48210784
 C   3.49649264  -0.39440280  -0.82645584
 C   2.80788886   0.71494242  -1.22555607
 C   1.39715329   0.74918333  -1.11445392
 C  -1.26193325   3.99434225   0.45178342
 C  -2.62756364   4.05522213   0.50802941
 C  -3.34001449   2.84263566   0.50383593
 C  -2.72472670   1.57714958   0.48020986
 C  -3.52034048   0.43466820   0.77792611
 C  -2.86751257  -0.70458093   1.15194263
 C  -1.45589324  -0.77158926   1.06730273
 O  -0.81872953  -1.67920353   1.83149641
 O   0.72088670   1.62919376  -1.87859003
 H  -0.13697035   2.85020774  -0.81590548
 H  -0.31506892  -2.75023330  -0.81744776
 H   0.76884679  -4.93394507  -0.40694394
 H   3.27185092  -4.96511002  -0.48233067
 H   4.48147253  -2.79467877  -0.55590793
 H   4.58618195  -0.44341632  -0.88680261
 H   3.32372352   1.56581553  -1.68319243
 H  -0.65567030   4.90366718   0.51706297
 H  -3.15605868   5.00611450   0.60035074
 H  -4.43215770   2.87265102   0.58515112
 H  -4.60907673   0.51128650   0.82545313
 H  -3.41275435  -1.55465415   1.57583471
 H  -1.45956039  -2.12032381   2.43281901
 H   1.33505557   2.06372329  -2.51155756
 H   0.38037763   2.67990290   0.82184866
 H   0.15100421  -2.85724078   0.83665422
 38
 Energy -920.6659869357 Gradient 0.00006829  HoF 401.90 kcal
 C  -0.56252944   2.74001665   0.21142143
 C  -1.31251387   1.44796141   0.26860525
 C  -0.67629425   0.15304894   0.26710573
 C   0.66679134  -0.16293526  -0.27273175
 C   1.31793208  -1.45051618  -0.26411888
 C   0.58487820  -2.75144717  -0.19322395
 C   1.32822949  -4.00174165  -0.39079347
 C   2.69480270  -4.03357973  -0.44636734
 C   3.37892849  -2.80532005  -0.47679448
 C   2.73542944  -1.55351104  -0.48046371
 C   3.50433867  -0.40207440  -0.81160562
 C   2.82469333   0.71520446  -1.20384795
 C   1.41352412   0.75705857  -1.10042384
 C  -1.28907836   3.99676866   0.43061260
 C  -2.65527967   4.04580669   0.48407745
 C  -3.35639413   2.82670041   0.49124825
 C  -2.72963104   1.56664229   0.47839871
 C  -3.51482314   0.41990886   0.78712930
 C  -2.85145417  -0.71065705   1.16896370
 C  -1.43974344  -0.76693197   1.07930143
 O  -0.79171656  -1.66588607   1.84496645
 O   0.74727744   1.64421481  -1.86478840
 H  -0.14119890   2.85266185  -0.81905694
 H  -0.33029524  -2.73111864  -0.81808242
 H   0.74229266  -4.92553525  -0.43557814
 H   3.24473310  -4.97427872  -0.51493452
 H   4.47104403  -2.81249857  -0.56377315
 H   4.59388030  -0.45809911  -0.86829990
 H   3.34780670   1.56646496  -1.65240828
 H  -0.69109181   4.91197034   0.48984521
 H  -3.19260040   4.99262280   0.56698638
 H  -4.44873511   2.84737907   0.57295765
 H  -4.60408401   0.48756875   0.83621767
 H  -3.38831042  -1.56187528   1.60112212
 H  -1.42552642  -2.10537818   2.45476554
 H   1.36857644   2.08141912  -2.48893572
 H   0.35970880   2.69932072   0.82428139
 H   0.14984779  -2.85465715   0.83200312
 38
 Energy -920.6659857688  ZPE 0.295804  G(298.15) 158.99  HoF 401.90 kcal
 C  -0.57765376   2.74667179   0.20262008
 C  -1.31650953   1.44859620   0.26617810
 C  -0.67022814   0.15857449   0.27025222
 C   0.67342082  -0.15599032  -0.26875237
 C   1.31623494  -1.44772076  -0.26685120
 C   0.57344889  -2.74373103  -0.20635489
 C   1.30749823  -3.99744719  -0.41726916
 C   2.67397565  -4.03895308  -0.46971289
 C   3.36779533  -2.81579071  -0.48454137
 C   2.73376553  -1.55925216  -0.47797209
 C   3.51213354  -0.40989600  -0.79403400
 C   2.84200832   0.71540117  -1.17965486
 C   1.43038485   0.76521819  -1.08562258
 C  -1.31554798   3.99881566   0.40925471
 C  -2.68213597   4.03635092   0.46176511
 C  -3.37205464   2.81107908   0.48137951
 C  -2.73414886   1.55647048   0.47868643
 C  -3.50883751   0.40596665   0.79950554
 C  -2.83497460  -0.71627223   1.18751524
 C  -1.42343247  -0.76259316   1.09065820
 O  -0.76427915  -1.65448858   1.85550545
 O   0.77529753   1.65993475  -1.85051627
 H  -0.14759512   2.85509595  -0.82440424
 H  -0.34520814  -2.71077360  -0.82524023
 H   0.71480050  -4.91634100  -0.47239600
 H   3.21687697  -4.98305638  -0.54698051
 H   4.46016601  -2.83047266  -0.56716588
 H   4.60162335  -0.47213551  -0.84520933
 H   3.37350226   1.56739957  -1.61685556
 H  -0.72559764   4.91965242   0.46151783
 H  -3.22793007   4.97903852   0.53591490
 H  -4.46440141   2.82264150   0.56487758
 H  -4.59840999   0.46534208   0.85215329
 H  -3.36326650  -1.56838476   1.62833767
 H  -1.39065477  -2.09238401   2.47403241
 H   1.40462902   2.09903299  -2.46522717
 H   0.34003144   2.71824646   0.82324524
 H   0.14527306  -2.85384574   0.82136109
 38
 Energy -920.665989574 Gradient 0.00006829  HoF 401.90 kcal
 C  -0.58880840   2.75418803   0.19709580
 C  -1.31819348   1.45101833   0.26464323
 C  -0.66356181   0.16514558   0.27450126
 C   0.68046334  -0.14988620  -0.26365732
 C   1.31307486  -1.44652822  -0.26898861
 C   0.55911371  -2.73648054  -0.21666151
 C   1.28158782  -3.99444827  -0.44246417
 C   2.64766222  -4.04760474  -0.49546567
 C   3.35283448  -2.83081683  -0.49532315
 C   2.73012634  -1.56883724  -0.47689160
 C   3.51947662  -0.42304000  -0.77834522
 C   2.86041175   0.71147485  -1.15581489
 C   1.44863583   0.77155073  -1.06966115
 C  -1.33707411   4.00236444   0.38900012
 C  -2.70399685   4.02990058   0.43810275
 C  -3.38408732   2.79943857   0.46935418
 C  -2.73651885   1.54971923   0.47771132
 C  -3.50242407   0.39645439   0.80936164
 C  -2.81998081  -0.71816704   1.20431427
 C  -1.40863061  -0.75636618   1.10199479
 O  -0.74044964  -1.64206208   1.86649522
 O   0.80580235   1.67593376  -1.83322088
 H  -0.14556193   2.85795200  -0.82440809
 H  -0.36474159  -2.69024127  -0.82655439
 H   0.68069428  -4.90741936  -0.50642859
 H   3.18192919  -4.99573239  -0.58299508
 H   4.44521165  -2.85466649  -0.57561946
 H   4.60862592  -0.49378285  -0.82551601
 H   3.40088125   1.56329301  -1.58225644
 H  -0.75428987   4.92807274   0.43539174
 H  -3.25731628   4.96891641   0.50236834
 H  -4.47647703   2.80317627   0.55310467
 H  -4.59225025   0.44886641   0.86405376
 H  -3.34145564  -1.57037806   1.65296362
 H  -1.36086532  -2.08007300   2.49095384
 H   1.44301850   2.11705781  -2.43828305
 H   0.32156630   2.73705475   0.82916473
 H   0.14098993  -2.85258038   0.81487373
 38
 Energy -920.6660044539 Gradient 0.00001356  HoF 401.89 kcal
 C  -0.60003684   2.76148793   0.18714097
 C  -1.31989150   1.45347763   0.26215287
 C  -0.65715898   0.17185352   0.27809231
 C   0.68706998  -0.14406226  -0.25938533
 C   1.30934273  -1.44546767  -0.27121215
 C   0.54417904  -2.72920453  -0.22631778
 C   1.25506832  -3.99126488  -0.46661848
 C   2.62060627  -4.05609277  -0.52045537
 C   3.33710221  -2.84595387  -0.50573905
 C   2.72583172  -1.57871201  -0.47573579
 C   3.52615423  -0.43681375  -0.76284180
 C   2.87833583   0.70666347  -1.13261037
 C   1.46651263   0.77718067  -1.05471769
 C  -1.35772296   4.00570058   0.36721535
 C  -2.72477517   4.02360189   0.41638033
 C  -3.39537574   2.78834546   0.45962122
 C  -2.73856179   1.54350453   0.47770194
 C  -3.49569716   0.38787591   0.82096529
 C  -2.80465339  -0.71915813   1.22231754
 C  -1.39364320  -0.74944083   1.11350029
 O  -0.71600138  -1.62852208   1.87760991
 O   0.83605364   1.69013680  -1.81790954
 H  -0.15014222   2.86066511  -0.83154559
 H  -0.38423645  -2.66985879  -0.82775154
 H   0.64605490  -4.89822470  -0.53869478
 H   3.14621375  -5.00807570  -0.61801288
 H   4.42940859  -2.87906800  -0.58363730
 H   4.61487596  -0.51623837  -0.80603400
 H   3.42787638   1.55776737  -1.54879474
 H  -0.78170027   4.93598259   0.40618097
 H  -3.28515795   4.95896757   0.47232531
 H  -4.48763722   2.78456483   0.54507986
 H  -4.58566696   0.43360666   0.87872945
 H  -3.31876812  -1.57129041   1.67950508
 H  -1.32980830  -2.06400586   2.51025638
 H   1.48150323   2.13320400  -2.41275441
 H   0.30646596   2.75584471   0.82517004
 H   0.13538726  -2.85129410   0.80853413
 38
 Energy -920.6660294548 Gradient 0.00002475  HoF 401.87 kcal
 C  -0.61267702   2.76866960   0.17723821
 C  -1.32212965   1.45545265   0.25982312
 C  -0.65046498   0.17853385   0.28221135
 C   0.69382371  -0.13808762  -0.25555526
 C   1.30626107  -1.44392342  -0.27335072
 C   0.53065859  -2.72165541  -0.23371841
 C   1.23034166  -3.98757065  -0.48715127
 C   2.59522209  -4.06340271  -0.54346263
 C   3.32231260  -2.85974932  -0.51697538
 C   2.72191284  -1.58770350  -0.47619472
 C   3.53233001  -0.44994207  -0.75112472
 C   2.89503834   0.70189365  -1.11300224
 C   1.48340578   0.78266532  -1.04130606
 C  -1.38086912   4.00842080   0.34219659
 C  -2.74796896   4.01572496   0.39109894
 C  -3.40796452   2.77541476   0.44926846
 C  -2.74098000   1.53614252   0.47867140
 C  -3.48830516   0.37819980   0.83513653
 C  -2.78777176  -0.72042154   1.24305177
 C  -1.37722405  -0.74221531   1.12673668
 O  -0.68938680  -1.61398850   1.89040291
 O   0.86435446   1.70442513  -1.80283902
 H  -0.15090170   2.86218704  -0.83617710
 H  -0.40227344  -2.65050084  -0.82653482
 H   0.61363042  -4.88880891  -0.56523184
 H   3.11253080  -5.01893650  -0.65023763
 H   4.41436710  -2.90165693  -0.59401327
 H   4.62050517  -0.53778242  -0.79171922
 H   3.45293169   1.55217637  -1.51973065
 H  -0.81239014   4.94366917   0.37232428
 H  -3.31614219   4.94692142   0.43706087
 H  -4.49996711   2.76343479   0.53734907
 H  -4.57836027   0.41681386   0.89643787
 H  -3.29410133  -1.57242670   1.70903007
 H  -1.29558500  -2.04597747   2.53267152
 H   1.51718905   2.15015691  -2.38755880
 H   0.28696815   2.77593094   0.82525931
 H   0.13124410  -2.84867263   0.80444041
 38
 Energy -920.6660660865 Gradient 0.00003870  HoF 401.85 kcal
 C  -0.62511994   2.77576265   0.16898325
 C  -1.32414240   1.45743730   0.25822968
 C  -0.64378235   0.18523443   0.28682945
 C   0.70089046  -0.13203159  -0.25085705
 C   1.30330349  -1.44225914  -0.27573099
 C   0.51730499  -2.71390738  -0.24212217
 C   1.20572858  -3.98350291  -0.50836572
 C   2.56986553  -4.07040360  -0.56666886
 C   3.30748934  -2.87344540  -0.52850247
 C   2.71803421  -1.59676630  -0.47693363
 C   3.53877475  -0.46339203  -0.73891534
 C   2.91235035   0.69718332  -1.09148950
 C   1.50104187   0.78874177  -1.02570774
 C  -1.40387347   4.01073120   0.31872945
 C  -2.77105094   4.00747030   0.36527003
 C  -3.42047004   2.76235394   0.43716078
 C  -2.74339227   1.52881817   0.47873215
 C  -3.48130297   0.36873384   0.84731225
 C  -2.77184498  -0.72169583   1.26173796
 C  -1.36181389  -0.73546910   1.13883095
 O  -0.66474799  -1.60126667   1.90119587
 O   0.89418175   1.72052514  -1.78441665
 H  -0.15237917   2.86438191  -0.83940739
 H  -0.41950072  -2.63073456  -0.82693529
 H   0.58133622  -4.87885112  -0.59276103
 H   3.07884226  -5.02936169  -0.68241173
 H   4.39923050  -2.92418168  -0.60458891
 H   4.62629806  -0.55995402  -0.77719554
 H   3.47876237   1.54671091  -1.48793150
 H  -0.84301075   4.95078823   0.34138773
 H  -3.34701398   4.93433306   0.40062087
 H  -4.51227796   2.74219001   0.52623407
 H  -4.57139844   0.40007557   0.91181894
 H  -3.27075331  -1.57343152   1.73609279
 H  -1.26432552  -2.03222680   2.55026734
 H   1.55454801   2.16837764  -2.35909719
 H   0.26789083   2.79571691   0.82619972
 H   0.12630352  -2.84598627   0.79881178
 38
 Energy -920.6661133879 Gradient 0.00005264  HoF 401.82 kcal
 C  -0.63867569   2.78223957   0.15624360
 C  -1.32699219   1.45889524   0.25492136
 C  -0.63780949   0.19164947   0.28993544
 C   0.70733042  -0.12616292  -0.24765391
 C   1.30016506  -1.44044221  -0.27837696
 C   0.50421499  -2.70619828  -0.25136053
 C   1.18210045  -3.97889586  -0.53049418
 C   2.54547775  -4.07624691  -0.58982302
 C   3.29319435  -2.88601315  -0.53800159
 C   2.71432799  -1.60507457  -0.47541125
 C   3.54518911  -0.47591274  -0.72328455
 C   2.92972754   0.69275942  -1.06809904
 C   1.51871078   0.79450520  -1.01077175
 C  -1.42751757   4.01228915   0.29304153
 C  -2.79447873   3.99856534   0.34173860
 C  -3.43327777   2.74891224   0.42815373
 C  -2.74620950   1.52122966   0.47958542
 C  -3.47438244   0.35929180   0.86119821
 C  -2.75571075  -0.72295394   1.28105767
 C  -1.34639371  -0.72872162   1.15018551
 O  -0.63956991  -1.58845475   1.91073456
 O   0.92477682   1.73563723  -1.76758246
 H  -0.15774371   2.86586025  -0.84813156
 H  -0.43592561  -2.61145425  -0.82868800
 H   0.55053019  -4.86847928  -0.62205632
 H   3.04655381  -5.03819401  -0.71485167
 H   4.38466762  -2.94527451  -0.61168594
 H   4.63209948  -0.58066777  -0.75731634
 H   3.50498147   1.54148425  -1.45340256
 H  -0.87414319   4.95696258   0.30628157
 H  -3.37799509   4.92097364   0.36868822
 H  -4.52461148   2.72067964   0.52083029
 H  -4.56438848   0.38375073   0.93024862
 H  -3.24666108  -1.57437953   1.76415580
 H  -1.23173833  -2.01671398   2.56827534
 H   1.59331326   2.18609347  -2.33066305
 H   0.24880563   2.81531323   0.82061160
 H   0.12122616  -2.84409970   0.79197787
 38
 Energy -920.6661746952 Gradient 0.00006682  HoF 401.78 kcal
 C  -0.65219233   2.78875461   0.14457055
 C  -1.32963292   1.46047126   0.25208433
 C  -0.63156584   0.19834797   0.29370204
 C   0.71429477  -0.12012732  -0.24367377
 C   1.29731442  -1.43836481  -0.28043055
 C   0.49129156  -2.69805790  -0.25960394
 C   1.15842315  -3.97392818  -0.55096914
 C   2.52091857  -4.08202863  -0.61166790
 C   3.27871937  -2.89871654  -0.54808205
 C   2.71051673  -1.61364506  -0.47540370
 C   3.55152035  -0.48918943  -0.70990899
 C   2.94704234   0.68770074  -1.04586881
 C   1.53653574   0.80019141  -0.99537350
 C  -1.45140767   4.01364664   0.26632064
 C  -2.81807933   3.98925449   0.31644848
 C  -3.44597607   2.73528034   0.41825247
 C  -2.74881933   1.51372437   0.48044055
 C  -3.46726548   0.35006955   0.87472397
 C  -2.73957226  -0.72400140   1.29987070
 C  -1.33098524  -0.72195450   1.16147619
 O  -0.61511976  -1.57587157   1.92029365
 O   0.95543500   1.75145978  -1.74894564
 H  -0.16017629   2.86730941  -0.85426751
 H  -0.45195816  -2.59187127  -0.82953034
 H   0.51952128  -4.85757445  -0.64890272
 H   3.01388404  -5.04701871  -0.74526298
 H   4.36978548  -2.96659385  -0.62030057
 H   4.63766262  -0.60251057  -0.74095545
 H   3.53084450   1.53529050  -1.42072705
 H  -0.90569425   4.96285822   0.26968161
 H  -3.40930586   4.90695250   0.33392572
 H  -4.53679458   2.69897065   0.51419763
 H  -4.55714054   0.36767780   0.94784166
 H  -3.22282015  -1.57521745   1.79101156
 H  -1.20065887  -2.00247012   2.58475235
 H   1.63159135   2.20349003  -2.30158333
 H   0.22805932   2.83535968   0.81808442
 H   0.11616621  -2.84155968   0.78599673
 38
 Energy -920.6662428939 Gradient 0.00008548  HoF 401.74 kcal
 C  -0.66569593   2.79508418   0.13260077
 C  -1.33208560   1.46193183   0.24965743
 C  -0.62504401   0.20511379   0.29800778
 C   0.72137812  -0.11410238  -0.23967527
 C   1.29449575  -1.43619990  -0.28298353
 C   0.47867439  -2.68977849  -0.26635935
 C   1.13457791  -3.96871504  -0.57020181
 C   2.49601400  -4.08750034  -0.63422152
 C   3.26386078  -2.91123474  -0.56033086
 C   2.70648332  -1.62216984  -0.47706650
 C   3.55734138  -0.50277582  -0.69957826
 C   2.96369823   0.68225860  -1.02572118
 C   1.55391011   0.80588062  -0.98024094
 C  -1.47513102   4.01448926   0.24074454
 C  -2.84144727   3.97937981   0.29218881
 C  -3.45837714   2.72129140   0.40875500
 C  -2.75123855   1.50601773   0.48177094
 C  -3.45964737   0.34077673   0.88881981
 C  -2.72293859  -0.72493928   1.31929225
 C  -1.31518392  -0.71486959   1.17350065
 O  -0.59009070  -1.56269643   1.93061407
 O   0.98527042   1.76762966  -1.72939419
 H  -0.16560867   2.86893746  -0.86199791
 H  -0.46839996  -2.57255218  -0.82735695
 H   0.48828437  -4.84638665  -0.67310964
 H   2.98073291  -5.05538734  -0.77666240
 H   4.35435049  -2.98775096  -0.63245647
 H   4.64258250  -0.62483808  -0.72910045
 H   3.55574515   1.52854938  -1.39046059
 H  -0.93715204   4.96809710   0.23474054
 H  -3.44041444   4.89216458   0.30058265
 H  -4.54862021   2.67696143   0.50779432
 H  -4.54935452   0.35131702   0.96610572
 H  -3.19839198  -1.57569096   1.81874238
 H  -1.16859825  -1.98762105   2.60220864
 H   1.66861337   2.22090115  -2.27204157
 H   0.20874745   2.85519591   0.81280079
 H   0.11266408  -2.83817360   0.78194580
 38
 Energy -920.6663383987 Gradient 0.00010769  HoF 401.68 kcal
 C  -0.67967337   2.80086165   0.11890554
 C  -1.33478917   1.46303214   0.24669935
 C  -0.61904650   0.21160561   0.30151504
 C   0.72800922  -0.10843630  -0.23650379
 C   1.29127640  -1.43414636  -0.28629547
 C   0.46612228  -2.68188601  -0.27449466
 C   1.11185530  -3.96357708  -0.58969511
 C   2.47221165  -4.09230491  -0.65653248
 C   3.24949854  -2.92288755  -0.57195540
 C   2.70227740  -1.63031995  -0.47849568
 C   3.56304909  -0.51592258  -0.68708243
 C   2.98044412   0.67717463  -1.00340951
 C   1.57139165   0.81153836  -0.96467903
 C  -1.49917730   4.01468657   0.21403888
 C  -2.86495105   3.96909842   0.26869826
 C  -3.47080000   2.70714964   0.40053540
 C  -2.75360876   1.49837428   0.48339631
 C  -3.45232121   0.33194469   0.90345016
 C  -2.70656851  -0.72535130   1.33893555
 C  -1.29975863  -0.70775418   1.18496219
 O  -0.56541804  -1.54989715   1.93964827
 O   1.01582711   1.78369274  -1.70954906
 H  -0.17220466   2.86998431  -0.87165403
 H  -0.48326714  -2.55442839  -0.82914460
 H   0.45887334  -4.83572378  -0.69721000
 H   2.94920188  -5.06277408  -0.80726297
 H   4.33944312  -3.00758384  -0.64316887
 H   4.64736085  -0.64658316  -0.71395944
 H   3.58100578   1.52228322  -1.35685753
 H  -0.96886087   4.97246086   0.19745411
 H  -3.47152890   4.87688387   0.26867265
 H  -4.56032544   2.65472465   0.50362248
 H  -4.54170660   0.33595764   0.98536735
 H  -3.17400862  -1.57556034   1.84679692
 H  -1.13656723  -1.97236818   2.61896563
 H   1.70737202   2.24061579  -2.23859823
 H   0.18916322   2.87474180   0.80515017
 H   0.10677242  -2.83568730   0.77536027
 38
 Energy -920.6664502096 Gradient 0.00012719  HoF 401.61 kcal
 C  -0.69391770   2.80652083   0.10394014
 C  -1.33752360   1.46415752   0.24380442
 C  -0.61298948   0.21824253   0.30541957
 C   0.73484920  -0.10269135  -0.23301030
 C   1.28836894  -1.43192523  -0.28967341
 C   0.45375308  -2.67365325  -0.28322068
 C   1.08906877  -3.95789441  -0.60994657
 C   2.44828692  -4.09679791  -0.67854179
 C   3.23501267  -2.93450362  -0.58302717
 C   2.69827331  -1.63840745  -0.47952198
 C   3.56867860  -0.52926161  -0.67526006
 C   2.99714200   0.67162719  -0.98146313
 C   1.58904026   0.81716062  -0.94852181
 C  -1.52328397   4.01454757   0.18691187
 C  -2.88839097   3.95859135   0.24579933
 C  -3.48309528   2.69308142   0.39303469
 C  -2.75596960   1.49087417   0.48544621
 C  -3.44485912   0.32341042   0.91832053
 C  -2.69032430  -0.72581283   1.35807972
 C  -1.28456011  -0.70089824   1.19602045
 O  -0.54135824  -1.53822054   1.94750715
 O   1.04691155   1.80066434  -1.68754417
 H  -0.18074335   2.87097927  -0.88332874
 H  -0.49801122  -2.53556064  -0.83076819
 H   0.42906784  -4.82396635  -0.72346028
 H   2.91749421  -5.06974048  -0.83754392
 H   4.32434391  -3.02751820  -0.65308137
 H   4.65197903  -0.66852478  -0.69981539
 H   3.60601707   1.51531487  -1.32391205
 H  -1.00064026   4.97629435   0.15933638
 H  -3.50249546   4.86126709   0.23792207
 H  -4.57178574   2.63271420   0.50060680
 H  -4.53386368   0.32082598   1.00518473
 H  -3.15000068  -1.57544515   1.87390384
 H  -1.10526329  -1.95964946   2.63343954
 H   1.74550682   2.25823705  -2.20658649
 H   0.17026115   2.89452888   0.79457518
 H   0.10193053  -2.83274130   0.76845663
 38
 Energy -920.666579346 Gradient 0.00015230  HoF 401.53 kcal
 C  -0.70842360   2.81161261   0.08816633
 C  -1.34049187   1.46501644   0.24063211
 C  -0.60715906   0.22477453   0.30871205
 C   0.74154406  -0.09701372  -0.23037982
 C   1.28534329  -1.42959553  -0.29337135
 C   0.44145254  -2.66528119  -0.29199097
 C   1.06650112  -3.95206176  -0.62941449
 C   2.42452538  -4.10095211  -0.69995863
 C   3.22054166  -2.94582739  -0.59410085
 C   2.69409464  -1.64639085  -0.48106448
 C   3.57405723  -0.54276476  -0.66415638
 C   3.01358299   0.66574777  -0.96028202
 C   1.60653953   0.82268409  -0.93281022
 C  -1.54749444   4.01376520   0.15921127
 C  -2.91176751   3.94766919   0.22366622
 C  -3.49523886   2.67891917   0.38682820
 C  -2.75828720   1.48338476   0.48826554
 C  -3.43713043   0.31516771   0.93433229
 C  -2.67368097  -0.72595207   1.37768490
 C  -1.26915562  -0.69390599   1.20682704
 O  -0.51703955  -1.52637899   1.95502202
 O   1.07792464   1.81794507  -1.66525612
 H  -0.18960912   2.87135476  -0.89575683
 H  -0.51209191  -2.51684289  -0.83352328
 H   0.39975306  -4.81226615  -0.74807303
 H   2.88602928  -5.07627405  -0.86673226
 H   4.30920644  -3.04712230  -0.66310107
 H   4.65626010  -0.69070110  -0.68667048
 H   3.63084791   1.50776618  -1.29167833
 H  -1.03252018   4.97922911   0.11983872
 H  -3.53332468   4.84512359   0.20827126
 H  -4.58294981   2.61083206   0.49961860
 H  -4.52563673   0.30635234   1.02681030
 H  -3.12533853  -1.57497445   1.90150094
 H  -1.07374720  -1.94561281   2.64805807
 H   1.78443012   2.27857991  -2.17065758
 H   0.15088720   2.91380774   0.78307435
 H   0.09556946  -2.82945062   0.76095502
 38
 Energy -920.6667380385 Gradient 0.00018458  HoF 401.43 kcal
 C  -0.72319061   2.81640704   0.07020755
 C  -1.34346582   1.46578505   0.23703719
 C  -0.60145168   0.23132939   0.31185321
 C   0.74823672  -0.09146781  -0.22796889
 C   1.28218505  -1.42726282  -0.29738939
 C   0.42924760  -2.65704862  -0.30069013
 C   1.04433409  -3.94626973  -0.64800969
 C   2.40110300  -4.10494576  -0.72033414
 C   3.20604729  -2.95688294  -0.60505789
 C   2.68965338  -1.65436891  -0.48326323
 C   3.57920559  -0.55657432  -0.65375305
 C   3.03002316   0.65951608  -0.93914492
 C   1.62419250   0.82808837  -0.91675602
 C  -1.57167465   4.01263039   0.13071202
 C  -2.93494570   3.93669100   0.20235742
 C  -3.50713453   2.66500043   0.38165672
 C  -2.76050065   1.47616392   0.49129565
 C  -3.42940318   0.30750359   0.95063507
 C  -2.65720075  -0.72565866   1.39720268
 C  -1.25398946  -0.68678360   1.21743647
 O  -0.49319582  -1.51475851   1.96195845
 O   1.10938925   1.83557010  -1.64124598
 H  -0.20198074   2.87130642  -0.91199777
 H  -0.52585390  -2.49891176  -0.83632763
 H   0.37105238  -4.80069683  -0.77129584
 H   2.85511093  -5.08255963  -0.89412963
 H   4.29398920  -3.06625948  -0.67299149
 H   4.66015394  -0.71363558  -0.67444607
 H   3.65569611   1.49974371  -1.25917620
 H  -1.06427055   4.98153094   0.07887958
 H  -3.56380040   4.82890477   0.18040275
 H  -4.59370248   2.58934231   0.50059882
 H  -4.51731210   0.29270021   1.04916966
 H  -3.10088284  -1.57385496   1.92908996
 H  -1.04263208  -1.93289252   2.66138679
 H   1.82279739   2.29618797  -2.13678019
 H   0.13305797   2.93311696   0.76669060
 H   0.08918580  -2.82608066   0.75333746
 38
 Energy -920.6669230478 Gradient 0.00021709  HoF 401.31 kcal
 C  -0.73813715   2.82073390   0.05101406
 C  -1.34649934   1.46639100   0.23297160
 C  -0.59587606   0.23786565   0.31478910
 C   0.75495997  -0.08605850  -0.22554708
 C   1.27916374  -1.42493178  -0.30130951
 C   0.41735458  -2.64875752  -0.30845711
 C   1.02233910  -3.94032114  -0.66583193
 C   2.37774519  -4.10876746  -0.74064583
 C   3.19165004  -2.96790319  -0.61637840
 C   2.68533715  -1.66241066  -0.48557647
 C   3.58419432  -0.57059146  -0.64398169
 C   3.04612518   0.65277002  -0.91867046
 C   1.64167315   0.83322424  -0.90062363
 C  -1.59584214   4.01099191   0.10178846
 C  -2.95791679   3.92549147   0.18159137
 C  -3.51879433   2.65115016   0.37686033
 C  -2.76260121   1.46906962   0.49435958
 C  -3.42154320   0.30025751   0.96705375
 C  -2.64077334  -0.72503564   1.41655458
 C  -1.23898890  -0.67945560   1.22781362
 O  -0.46964575  -1.50285506   1.96870449
 O   1.14085200   1.85359249  -1.61595332
 H  -0.21526736   2.87082850  -0.92979371
 H  -0.53976687  -2.48118231  -0.83735838
 H   0.34252555  -4.78894440  -0.79330083
 H   2.82409919  -5.08857887  -0.92171082
 H   4.27878827  -3.08529974  -0.68378044
 H   4.66390976  -0.73623580  -0.66317874
 H   3.67995238   1.49114114  -1.22731075
 H  -1.09600079   4.98303714   0.03708195
 H  -3.59398320   4.81239507   0.15362681
 H  -4.60412206   2.56824994   0.50216936
 H  -4.50880113   0.27986942   1.07164939
 H  -3.07654765  -1.57237894   1.95626261
 H  -1.01193023  -1.91944482   2.67450393
 H   1.86135710   2.31415436  -2.10100841
 H   0.11536991   2.95193183   0.74832876
 H   0.08404286  -2.82242542   0.74702945
 38
 Energy -920.66714121 Gradient 0.00025790  HoF 401.18 kcal
 C  -0.75341314   2.82345527   0.02920046
 C  -1.34994770   1.46625048   0.22802700
 C  -0.59082849   0.24386907   0.31709096
 C   0.76133077  -0.08115101  -0.22387416
 C   1.27576622  -1.42285900  -0.30577552
 C   0.40540496  -2.64074857  -0.31671030
 C   1.00073580  -3.93450049  -0.68361473
 C   2.35472836  -4.11230397  -0.76103954
 C   3.17721402  -2.97855362  -0.62792027
 C   2.68067642  -1.67039189  -0.48835707
 C   3.58881834  -0.58458315  -0.63331714
 C   3.06203580   0.64590599  -0.89703898
 C   1.65912167   0.83815247  -0.88393259
 C  -1.61870766   4.00851049   0.07239488
 C  -2.97952963   3.91533948   0.16228451
 C  -3.52959459   2.63860228   0.37345299
 C  -2.76482304   1.46254779   0.49762530
 C  -3.41401201   0.29395353   0.98386286
 C  -2.62485950  -0.72380395   1.43576856
 C  -1.22452010  -0.67222685   1.23777427
 O  -0.44667552  -1.49099051   1.97497902
 O   1.17270664   1.87169878  -1.58909482
 H  -0.23307189   2.86835376  -0.95244591
 H  -0.55294573  -2.46407435  -0.83998690
 H   0.31469835  -4.77752458  -0.81473532
 H   2.79370705  -5.09413842  -0.94907474
 H   4.26352351  -3.10377031  -0.69444884
 H   4.66720908  -0.75881218  -0.65066806
 H   3.70419639   1.48218391  -1.19387543
 H  -1.12244774   4.98144014  -0.00539292
 H  -3.62233488   4.79720755   0.12983972
 H  -4.61352102   2.54909294   0.50633872
 H  -4.50046407   0.26820361   1.09541906
 H  -3.05281792  -1.56990586   1.98357876
 H  -0.98129601  -1.90528848   2.68787937
 H   1.90092845   2.33486844  -2.05985037
 H   0.09988205   2.96894155   0.72383608
 H   0.07761563  -2.81988439   0.73951299
 38
 Energy -920.6674086623 Gradient 0.00029998  HoF 401.01 kcal
 C  -0.76825104   2.82668762   0.00485150
 C  -1.35303156   1.46661003   0.22272334
 C  -0.58582597   0.25018088   0.31923552
 C   0.76784424  -0.07634705  -0.22196535
 C   1.27265041  -1.42076492  -0.31011157
 C   0.39346382  -2.63270470  -0.32656278
 C   0.97955091  -3.92867728  -0.70162853
 C   2.33215620  -4.11582165  -0.78013676
 C   3.16301307  -2.98915741  -0.63832470
 C   2.67619548  -1.67840217  -0.49046528
 C   3.59340587  -0.59893398  -0.62376610
 C   3.07795898   0.63861210  -0.87574423
 C   1.67668285   0.84290494  -0.86660990
 C  -1.64197197   4.00616424   0.04274495
 C  -3.00099584   3.90441179   0.14516613
 C  -3.54025846   2.62591337   0.37189378
 C  -2.76655276   1.45634019   0.50128729
 C  -3.40624067   0.28827911   1.00063816
 C  -2.60919550  -0.72241402   1.45409714
 C  -1.21057269  -0.66511650   1.24670495
 O  -0.42487400  -1.48012012   1.97989177
 O   1.20453435   1.89026090  -1.55986205
 H  -0.25458773   2.86602883  -0.97979148
 H  -0.56515934  -2.44674132  -0.84597328
 H   0.28743280  -4.76600306  -0.83727729
 H   2.76396625  -5.09960889  -0.97438772
 H   4.24845955  -3.12213116  -0.70397321
 H   4.67036622  -0.78204253  -0.63983700
 H   3.72834936   1.47273878  -1.16050221
 H  -1.15583555   4.98290571  -0.04984060
 H  -3.64999458   4.78161907   0.10947962
 H  -4.62258376   2.52995068   0.51300573
 H  -4.49183918   0.25781805   1.11914663
 H  -3.02960926  -1.56758289   2.00908817
 H  -0.95251469  -1.89223438   2.69914873
 H   1.93977438   2.35333372  -2.01942908
 H   0.08702055   2.98620159   0.69360969
 H   0.06922469  -2.81559284   0.73013218
 38
 Energy -920.6677302554 Gradient 0.00036726  HoF 400.81 kcal
 C  -0.78393508   2.82980046  -0.02035559
 C  -1.35607630   1.46699489   0.21737759
 C  -0.58077127   0.25671610   0.32114506
 C   0.77434019  -0.07160557  -0.22085031
 C   1.26938098  -1.41854977  -0.31582099
 C   0.38221072  -2.62503869  -0.33522383
 C   0.95938522  -3.92318607  -0.71748766
 C   2.31053408  -4.11932520  -0.79749893
 C   3.14925799  -2.99943072  -0.64852415
 C   2.67160541  -1.68622835  -0.49405281
 C   3.59773128  -0.61327130  -0.61599173
 C   3.09349334   0.63101401  -0.85597641
 C   1.69410089   0.84773957  -0.84930661
 C  -1.66626362   4.00344177   0.01261959
 C  -3.02328870   3.89334004   0.12882818
 C  -3.55108900   2.61292452   0.37101954
 C  -2.76819033   1.45004986   0.50500321
 C  -3.39833063   0.28239863   1.01689306
 C  -2.59346320  -0.72131162   1.47169993
 C  -1.19644073  -0.65767402   1.25562554
 O  -0.40303545  -1.46921536   1.98420678
 O   1.23638570   1.91002761  -1.52811392
 H  -0.27724322   2.86337820  -1.00802432
 H  -0.57669489  -2.43113385  -0.85084739
 H   0.26156161  -4.75522045  -0.85627495
 H   2.73542041  -5.10508747  -0.99699441
 H   4.23384465  -3.13976348  -0.71287201
 H   4.67316361  -0.80513473  -0.63142483
 H   3.75190498   1.46269337  -1.12922014
 H  -1.18793415   4.98252252  -0.09502946
 H  -3.67896901   4.76542160   0.09064510
 H  -4.63159531   2.51010606   0.52093146
 H  -4.48299867   0.24715359   1.14230379
 H  -3.00622866  -1.56549746   2.03385723
 H  -0.92358460  -1.88043532   2.70908056
 H   1.97889564   2.37349152  -1.97526704
 H   0.07303780   3.00444242   0.66219779
 H   0.06166611  -2.81108625   0.72185986
 38
 Energy -920.6681104017 Gradient 0.00044279  HoF 400.57 kcal
 C  -0.80036699   2.83111137  -0.04832758
 C  -1.35980332   1.46650734   0.21101501
 C  -0.57608362   0.26276565   0.32247555
 C   0.78058580  -0.06733820  -0.22083777
 C   1.26615167  -1.41662941  -0.32198266
 C   0.37153072  -2.61786857  -0.34269819
 C   0.94003089  -3.91835142  -0.73144006
 C   2.28973471  -4.12289222  -0.81380979
 C   3.13585708  -3.00930337  -0.65921734
 C   2.66708636  -1.69375179  -0.49870870
 C   3.60168097  -0.62741245  -0.60991622
 C   3.10847638   0.62340640  -0.83761680
 C   1.71117891   0.85261195  -0.83204161
 C  -1.68984542   3.99979481  -0.01789913
 C  -3.04458113   3.88295016   0.11403013
 C  -3.56135087   2.60089146   0.37119403
 C  -2.77013323   1.44398633   0.50877159
 C  -3.39058280   0.27696054   1.03330443
 C  -2.57782298  -0.71980475   1.48900084
 C  -1.18250434  -0.65026969   1.26409902
 O  -0.38144323  -1.45784300   1.98865209
 O   1.26763343   1.93113558  -1.49316176
 H  -0.30464172   2.85837663  -1.04104029
 H  -0.58861844  -2.41680193  -0.85309129
 H   0.23669550  -4.74544447  -0.87200681
 H   2.70805037  -5.11051051  -1.01786159
 H   4.21954655  -3.15669636  -0.72299732
 H   4.67557335  -0.82786763  -0.62522596
 H   3.77492211   1.45252081  -1.09895602
 H  -1.21807312   4.98021696  -0.14106152
 H  -3.70631305   4.75043815   0.07480405
 H  -4.63995671   2.49214050   0.53032083
 H  -4.47425022   0.23700513   1.16588576
 H  -2.98301821  -1.56305964   2.05802210
 H  -0.89518330  -1.86836334   2.71866971
 H   2.01731161   2.39803296  -1.92410807
 H   0.06056287   3.02010303   0.62478321
 H   0.05640738  -2.80637544   0.71562135
 38
 Energy -920.6685710046 Gradient 0.00053604  HoF 400.28 kcal
 C  -0.81659713   2.83180439  -0.07957823
 C  -1.36331537   1.46591439   0.20412376
 C  -0.57167491   0.26864375   0.32342681
 C   0.78711319  -0.06319470  -0.22010449
 C   1.26334086  -1.41459263  -0.32756858
 C   0.36138325  -2.61069762  -0.35042986
 C   0.92146105  -3.91343322  -0.74467009
 C   2.26966542  -4.12625382  -0.82906207
 C   3.12296447  -3.01883583  -0.66967980
 C   2.66283435  -1.70110900  -0.50348845
 C   3.60557320  -0.64132269  -0.60524583
 C   3.12302800   0.61562035  -0.82016258
 C   1.72792829   0.85726464  -0.81411787
 C  -1.71304558   3.99576178  -0.04873939
 C  -3.06504948   3.87256228   0.10118101
 C  -3.57112499   2.58915519   0.37264991
 C  -2.77181735   1.43814631   0.51248382
 C  -3.38307084   0.27207990   1.04940206
 C  -2.56294533  -0.71831265   1.50544453
 C  -1.16940137  -0.64311256   1.27184093
 O  -0.36084182  -1.44655430   1.99269307
 O   1.29800405   1.95248078  -1.45500698
 H  -0.34006990   2.85042225  -1.08127580
 H  -0.59873329  -2.40249046  -0.85767173
 H   0.21285077  -4.73571741  -0.88679921
 H   2.68150961  -5.11575603  -1.03722184
 H   4.20568802  -3.17298429  -0.73322882
 H   4.67785740  -0.85011903  -0.62118346
 H   3.79692723   1.44217544  -1.07019151
 H  -1.24858802   4.97752682  -0.18818097
 H  -3.73250900   4.73566567   0.06246198
 H  -4.64763292   2.47472495   0.54189432
 H  -4.46560665   0.22809647   1.18970890
 H  -2.96070966  -1.56049576   2.08120958
 H  -0.86774924  -1.85531178   2.72841339
 H   2.05362358   2.41825063  -1.87655624
 H   0.05211159   3.03513678   0.57811447
 H   0.04917532  -2.80186764   0.70804119
 38
 Energy -920.6691256671 Gradient 0.00063870  HoF 399.93 kcal
 C  -0.83377751   2.83094051  -0.11344708
 C  -1.36708323   1.46478078   0.19615082
 C  -0.56747887   0.27433689   0.32448668
 C   0.79340843  -0.05937919  -0.21961359
 C   1.26048839  -1.41260819  -0.33358569
 C   0.35164193  -2.60381692  -0.35772346
 C   0.90380301  -3.90884778  -0.75696173
 C   2.25053399  -4.12953272  -0.84341042
 C   3.11060366  -3.02791702  -0.67995636
 C   2.65869444  -1.70813065  -0.50865971
 C   3.60928625  -0.65505058  -0.60164318
 C   3.13707450   0.60772093  -0.80401946
 C   1.74426497   0.86163740  -0.79605724
 C  -1.73588583   3.99096687  -0.08025549
 C  -3.08471266   3.86298373   0.09004539
 C  -3.58025495   2.57840641   0.37520537
 C  -2.77340694   1.43268077   0.51597203
 C  -3.37545983   0.26777437   1.06518344
 C  -2.54823595  -0.71642661   1.52145863
 C  -1.15650869  -0.63586244   1.27956609
 O  -0.34084537  -1.43565273   1.99632628
 O   1.32748273   1.97443715  -1.41369844
 H  -0.37572649   2.84254740  -1.12347615
 H  -0.60876194  -2.38905958  -0.86168219
 H   0.19012963  -4.72652876  -0.90043271
 H   2.65623777  -5.12078003  -1.05512590
 H   4.19241808  -3.18850943  -0.74347550
 H   4.67991341  -0.87233360  -0.61857236
 H   3.81813612   1.43179532  -1.04264816
 H  -1.27768228   4.97311985  -0.23657326
 H  -3.75717939   4.72233271   0.05380489
 H  -4.65441844   2.45900579   0.55518606
 H  -4.45685430   0.22006227   1.21305483
 H  -2.93897334  -1.55751816   2.10361667
 H  -0.84123550  -1.84340538   2.73694927
 H   2.08782119   2.43639813  -1.83047785
 H   0.04345184   3.04850564   0.52708495
 H   0.04310403  -2.79653498   0.70156824
 38
 Energy -920.6697799197 Gradient 0.00075903  HoF 399.52 kcal
 C  -0.85064871   2.82951578  -0.14815250
 C  -1.37060623   1.46350969   0.18776960
 C  -0.56326313   0.27982902   0.32514539
 C   0.79967232  -0.05594598  -0.21958259
 C   1.25785932  -1.41087642  -0.33978703
 C   0.34236990  -2.59732974  -0.36501753
 C   0.88690744  -3.90456517  -0.76810613
 C   2.23219706  -4.13274469  -0.85667783
 C   3.09869557  -3.03671299  -0.69017373
 C   2.65454712  -1.71499730  -0.51454208
 C   3.61254562  -0.66838771  -0.59987361
 C   3.15043227   0.59986528  -0.78917777
 C   1.76016467   0.86604045  -0.77741584
 C  -1.75842931   3.98568281  -0.11290556
 C  -3.10352292   3.85350079   0.07975238
 C  -3.58885299   2.56814802   0.37866803
 C  -2.77474998   1.42754470   0.51928119
 C  -3.36797662   0.26413825   1.08076935
 C  -2.53396957  -0.71417975   1.53697801
 C  -1.14405503  -0.62865434   1.28682180
 O  -0.32179696  -1.42522582   1.99961155
 O   1.35594067   1.99646395  -1.36972308
 H  -0.41079992   2.83212921  -1.16594765
 H  -0.61796747  -2.37676831  -0.86618687
 H   0.16860051  -4.71804393  -0.91210871
 H   2.63195261  -5.12579781  -1.07142392
 H   4.17953561  -3.20341031  -0.75385132
 H   4.68146595  -0.89357185  -0.61868716
 H   3.83854794   1.42104644  -1.01730393
 H  -1.30740894   4.96819100  -0.28712655
 H  -3.78059214   4.70929669   0.04676974
 H  -4.66051471   2.44403126   0.57045033
 H  -4.44806720   0.21316270   1.23673564
 H  -2.91778892  -1.55394566   2.12557203
 H  -0.81598529  -1.83248906   2.74463894
 H   2.12260417   2.46105584  -1.77159219
 H   0.03337257   3.06200880   0.47637585
 H   0.03623177  -2.79139682   0.69447096
 38
 Energy -920.6705525149 Gradient 0.00089483  HoF 399.04 kcal
 C  -0.86755752   2.82690992  -0.18369018
 C  -1.37408997   1.46208364   0.17958950
 C  -0.55934779   0.28517812   0.32601460
 C   0.80567682  -0.05266944  -0.21951485
 C   1.25513100  -1.40911851  -0.34640345
 C   0.33338471  -2.59095959  -0.37238693
 C   0.87075379  -3.90060470  -0.77867001
 C   2.21464242  -4.13600258  -0.86903912
 C   3.08715959  -3.04512090  -0.70033372
 C   2.65047731  -1.72145239  -0.52099446
 C   3.61558879  -0.68134829  -0.59943650
 C   3.16314579   0.59215877  -0.77547354
 C   1.77550311   0.87033369  -0.75824647
 C  -1.78025324   3.97970792  -0.14632596
 C  -3.12121224   3.84444433   0.06956812
 C  -3.59662008   2.55866270   0.38240715
 C  -2.77583513   1.42279377   0.52286368
 C  -3.36047182   0.26102929   1.09613370
 C  -2.52012039  -0.71183497   1.55199084
 C  -1.13211057  -0.62162719   1.29380711
 O  -0.30336322  -1.41513914   2.00243233
 O   1.38322911   2.01876987  -1.32256111
 H  -0.44625862   2.81910158  -1.20919178
 H  -0.62714984  -2.36509713  -0.87098661
 H   0.14788828  -4.71002941  -0.92295568
 H   2.60876367  -5.13077194  -1.08598435
 H   4.16710259  -3.21761789  -0.76441824
 H   4.68282834  -0.91440534  -0.62087967
 H   3.85796074   1.41051554  -0.99298859
 H  -1.33573458   4.96169062  -0.33913111
 H  -3.80245820   4.69711449   0.03995972
 H  -4.66578581   2.43057040   0.58520364
 H  -4.43930821   0.20723260   1.25978182
 H  -2.89740749  -1.55035964   2.14658437
 H  -0.79157478  -1.82172047   2.75164319
 H   2.15502043   2.48438614  -1.71285186
 H   0.02426412   3.07282418   0.42319331
 H   0.02989025  -2.78602738   0.68774471
 38
 Energy -920.6714312941 Gradient 0.00103421  HoF 398.48 kcal
 C  -0.88411960   2.82318430  -0.21978287
 C  -1.37755413   1.46036671   0.17100054
 C  -0.55553731   0.29022832   0.32686528
 C   0.81156437  -0.04954685  -0.21931470
 C   1.25258370  -1.40731765  -0.35316918
 C   0.32480041  -2.58478184  -0.37986394
 C   0.85513671  -3.89662907  -0.78864393
 C   2.19766127  -4.13896902  -0.88075027
 C   3.07592984  -3.05308895  -0.71049114
 C   2.64643774  -1.72755817  -0.52796496
 C   3.61819355  -0.69366944  -0.60052426
 C   3.17504409   0.58466445  -0.76322466
 C   1.79016771   0.87456327  -0.73855755
 C  -1.80113651   3.97293496  -0.18038063
 C  -3.13758735   3.83556996   0.05955674
 C  -3.60373503   2.54987335   0.38628348
 C  -2.77676246   1.41838752   0.52619218
 C  -3.35306283   0.25860288   1.11145775
 C  -2.50656948  -0.70895104   1.56696159
 C  -1.12036261  -0.61460624   1.30079777
 O  -0.28589977  -1.40617545   2.00490402
 O   1.40929020   2.04098923  -1.27239243
 H  -0.48053470   2.80418833  -1.25229238
 H  -0.63513402  -2.35361643  -0.87672581
 H   0.12808654  -4.70224222  -0.93297240
 H   2.58634421  -5.13550844  -1.09968054
 H   4.15490000  -3.23112683  -0.77504613
 H   4.68372532  -0.93397829  -0.62494779
 H   3.87614761   1.40011800  -0.97114034
 H  -1.36369704   4.95425437  -0.39205505
 H  -3.82232596   4.68548292   0.03368931
 H  -4.67015687   2.41827047   0.60108642
 H  -4.43049565   0.20212876   1.28314687
 H  -2.87744072  -1.54603459   2.16754546
 H  -0.76782002  -1.81161156   2.75877462
 H   2.18605468   2.50808877  -1.65082461
 H   0.01502263   3.08240360   0.36925558
 H   0.02271342  -2.78029535   0.68031999
 38
 Energy -920.6724097114 Gradient 0.00117803  HoF 397.87 kcal
 C  -0.90033617   2.81802988  -0.25574891
 C  -1.38105091   1.45828483   0.16235213
 C  -0.55205497   0.29495028   0.32788479
 C   0.81712133  -0.04656410  -0.21895190
 C   1.24996691  -1.40549098  -0.36003713
 C   0.31638158  -2.57851494  -0.38752143
 C   0.84009150  -3.89278996  -0.79813666
 C   2.18128745  -4.14181236  -0.89183407
 C   3.06501714  -3.06055878  -0.72081799
 C   2.64238427  -1.73314976  -0.53548993
 C   3.62044716  -0.70542000  -0.60312159
 C   3.18623506   0.57757004  -0.75206228
 C   1.80419189   0.87878016  -0.71825169
 C  -1.82127023   3.96510491  -0.21597380
 C  -3.15267578   3.82694748   0.04924944
 C  -3.61001788   2.54189384   0.39061501
 C  -2.77753049   1.41425618   0.52954043
 C  -3.34563343   0.25677542   1.12679680
 C  -2.49348482  -0.70593193   1.58177358
 C  -1.10928980  -0.60806062   1.30755759
 O  -0.26880274  -1.39715280   2.00724168
 O   1.43436398   2.06284365  -1.21992724
 H  -0.51001703   2.78702373  -1.29311085
 H  -0.64319439  -2.34256453  -0.88310469
 H   0.10889460  -4.69475200  -0.94218519
 H   2.56474178  -5.14003273  -1.11200445
 H   4.14310086  -3.24387909  -0.78617947
 H   4.68427832  -0.95295113  -0.63167650
 H   3.89352443   1.39000618  -0.95056756
 H  -1.39033419   4.94482749  -0.44740565
 H  -3.84032915   4.67470105   0.02733671
 H  -4.67348440   2.40798110   0.61820302
 H  -4.42168817   0.19830713   1.30650877
 H  -2.85845613  -1.54141072   2.18819905
 H  -0.74493541  -1.80154636   2.76522684
 H   2.21578665   2.53213452  -1.58539250
 H   0.00367965   3.09076413   0.31854177
 H   0.01550722  -2.77426500   0.67308796
 38
 Energy -920.6735210522 Gradient 0.00131996  HoF 397.17 kcal
 C  -0.91601408   2.81205043  -0.29115674
 C  -1.38443900   1.45584617   0.15359903
 C  -0.54879837   0.29931063   0.32876884
 C   0.82237348  -0.04365443  -0.21861121
 C   1.24741392  -1.40356398  -0.36718166
 C   0.30825276  -2.57241066  -0.39509543
 C   0.82542608  -3.88889164  -0.80714898
 C   2.16533146  -4.14434510  -0.90247440
 C   3.05424649  -3.06753670  -0.73142227
 C   2.63823504  -1.73835066  -0.54368192
 C   3.62223488  -0.71643075  -0.60687486
 C   3.19665241   0.57086690  -0.74141995
 C   1.81748532   0.88291318  -0.69757629
 C  -1.84086650   3.95619035  -0.25299031
 C  -3.16673378   3.81822557   0.03810948
 C  -3.61559080   2.53457190   0.39528105
 C  -2.77806662   1.41046118   0.53314053
 C  -3.33829422   0.25543757   1.14223098
 C  -2.48078316  -0.70286342   1.59637137
 C  -1.09847135  -0.60164866   1.31417815
 O  -0.25201982  -1.38812049   2.00969785
 O   1.45853210   2.08396235  -1.16569755
 H  -0.53408422   2.76904277  -1.33118591
 H  -0.65068058  -2.33166221  -0.88914679
 H   0.09041617  -4.68740642  -0.95061608
 H   2.54375830  -5.14432119  -1.12374230
 H   4.13136129  -3.25586467  -0.79773844
 H   4.68432889  -0.97059137  -0.63982105
 H   3.90974473   1.38043943  -0.93049092
 H  -1.41724572   4.93405413  -0.50503764
 H  -3.85679491   4.66401364   0.01958071
 H  -4.67572915   2.39917788   0.63713426
 H  -4.41278755   0.19538678   1.33044490
 H  -2.83986756  -1.53646397   2.20883375
 H  -0.72225538  -1.79223664   2.77151900
 H   2.24498700   2.55628079  -1.51626809
 H  -0.00909005   3.09803023   0.27141838
 H   0.00864478  -2.76814312   0.66558338
 38
 Energy -920.6747284618 Gradient 0.00146146  HoF 396.42 kcal
 C  -0.93125534   2.80510760  -0.32605807
 C  -1.38761652   1.45327018   0.14495597
 C  -0.54548636   0.30350893   0.32991258
 C   0.82731819  -0.04082287  -0.21824650
 C   1.24469475  -1.40159023  -0.37472848
 C   0.30026747  -2.56631556  -0.40240096
 C   0.81113824  -3.88514308  -0.81564118
 C   2.14979095  -4.14663101  -0.91293605
 C   3.04368491  -3.07396232  -0.74244382
 C   2.63400540  -1.74300969  -0.55242117
 C   3.62358872  -0.72672417  -0.61156240
 C   3.20638461   0.56472710  -0.73137311
 C   1.83014305   0.88701906  -0.67649998
 C  -1.86010583   3.94628411  -0.29107047
 C  -3.18005511   3.80947364   0.02595725
 C  -3.62043141   2.52770878   0.39992193
 C  -2.77819659   1.40693900   0.53679053
 C  -3.33066588   0.25480977   1.15803293
 C  -2.46808638  -0.69932886   1.61109799
 C  -1.08780377  -0.59511838   1.32096860
 O  -0.23584554  -1.37982788   2.01177813
 O   1.48167170   2.10426784  -1.10976916
 H  -0.55372527   2.74974942  -1.36707244
 H  -0.65887910  -2.32152630  -0.89441307
 H   0.07250031  -4.68060546  -0.95794065
 H   2.52334747  -5.14820489  -1.13488242
 H   4.11993047  -3.26710946  -0.81001518
 H   4.68397481  -0.98749445  -0.64959855
 H   3.92522701   1.37131939  -0.91111899
 H  -1.44342621   4.92145391  -0.56423249
 H  -3.87225859   4.65364986   0.01029212
 H  -4.67712543   2.39142034   0.65584676
 H  -4.40366287   0.19356446   1.35447083
 H  -2.82154136  -1.53122347   2.22917559
 H  -0.70068530  -1.78386280   2.77678580
 H   2.27246560   2.57942431  -1.44601169
 H  -0.02345818   3.10458413   0.22762389
 H   0.00295495  -2.76092038   0.65952230
 38
 Energy -920.6760537715 Gradient 0.00159423  HoF 395.58 kcal
 C  -0.94579137   2.79701735  -0.36034662
 C  -1.39072652   1.45038993   0.13658920
 C  -0.54236126   0.30739638   0.33128389
 C   0.83198965  -0.03799212  -0.21759422
 C   1.24212908  -1.39942959  -0.38212069
 C   0.29255724  -2.56012853  -0.41008348
 C   0.79726281  -3.88119707  -0.82379214
 C   2.13465603  -4.14856156  -0.92310580
 C   3.03325125  -3.07980701  -0.75385249
 C   2.62975696  -1.74717959  -0.56168114
 C   3.62454494  -0.73613528  -0.61746883
 C   3.21530950   0.55908761  -0.72207607
 C   1.84202147   0.89105925  -0.65504738
 C  -1.87844870   3.93537195  -0.33009115
 C  -3.19211759   3.80058571   0.01295110
 C  -3.62463903   2.52148400   0.40431438
 C  -2.77809844   1.40384008   0.54067681
 C  -3.32301149   0.25491593   1.17410468
 C  -2.45571736  -0.69546660   1.62597883
 C  -1.07743638  -0.58906287   1.32776153
 O  -0.22015578  -1.37205226   2.01395923
 O   1.50358533   2.12356583  -1.05216454
 H  -0.57135081   2.72907172  -1.40175029
 H  -0.66567804  -2.31111753  -0.90122029
 H   0.05502586  -4.67344522  -0.96483103
 H   2.50356678  -5.15182399  -1.14562311
 H   4.10850472  -3.27753124  -0.82310313
 H   4.68320669  -1.00278355  -0.66098748
 H   3.93945466   1.36285988  -0.89271618
 H  -1.46952836   4.90748053  -0.62510997
 H  -3.88605364   4.64328581  -0.00077506
 H  -4.67787971   2.38481484   0.67400470
 H  -4.39431607   0.19287484   1.37926827
 H  -2.80378248  -1.52517768   2.24996847
 H  -0.67945366  -1.77584039   2.78249636
 H   2.29868988   2.60215298  -1.37317158
 H  -0.03724553   3.10949714   0.18490435
 H  -0.00442958  -2.75477861   0.65143025
 38
 Energy -920.6774801852 Gradient 0.00172498  HoF 394.69 kcal
 C  -0.95960098   2.78772661  -0.39436808
 C  -1.39358385   1.44720396   0.12858733
 C  -0.53937038   0.31087048   0.33304042
 C   0.83631554  -0.03522285  -0.21662360
 C   1.23958535  -1.39715839  -0.38940232
 C   0.28489430  -2.55362155  -0.41854849
 C   0.78386024  -3.87714428  -0.83195157
 C   2.12001154  -4.15016327  -0.93299110
 C   3.02311819  -3.08500168  -0.76554090
 C   2.62553405  -1.75069498  -0.57137360
 C   3.62508096  -0.74456464  -0.62426959
 C   3.22336009   0.55416947  -0.71344555
 C   1.85304091   0.89505596  -0.63315834
 C  -1.89593066   3.92330389  -0.36982531
 C  -3.20293420   3.79164894  -0.00098466
 C  -3.62798428   2.51579892   0.40838202
 C  -2.77771265   1.40092922   0.54475443
 C  -3.31532499   0.25552129   1.19033869
 C  -2.44360022  -0.69121221   1.64131696
 C  -1.06737717  -0.58305009   1.33501195
 O  -0.20513137  -1.36501910   2.01614886
 O   1.52417733   2.14180116  -0.99321797
 H  -0.58619820   2.70655518  -1.43524274
 H  -0.67191590  -2.30046553  -0.91084882
 H   0.03807952  -4.66638503  -0.97167976
 H   2.48442184  -5.15497069  -1.15553585
 H   4.09749639  -3.28710615  -0.83687975
 H   4.68212793  -1.01673329  -0.67415439
 H   3.95252413   1.35514397  -0.87560439
 H  -1.49433344   4.89148781  -0.68695846
 H  -3.89820999   4.63335905  -0.01331768
 H  -4.67762434   2.37978248   0.69193816
 H  -4.38501401   0.19316601   1.40390539
 H  -2.78666267  -1.51867065   2.27107504
 H  -0.65878833  -1.76801785   2.78830981
 H   2.32350251   2.62444896  -1.29671792
 H  -0.05126256   3.11318954   0.14370560
 H  -0.01375856  -2.74771749   0.64271854
 38
 Energy -920.6789897194 Gradient 0.00184941  HoF 393.74 kcal
 C  -0.97262573   2.77715872  -0.42786997
 C  -1.39629548   1.44357946   0.12069492
 C  -0.53653085   0.31401216   0.33504328
 C   0.84028101  -0.03251245  -0.21538290
 C   1.23694425  -1.39472413  -0.39698841
 C   0.27731617  -2.54725471  -0.42704379
 C   0.77080090  -3.87299486  -0.83998306
 C   2.10581625  -4.15125013  -0.94272510
 C   3.01312727  -3.08944461  -0.77762906
 C   2.62115671  -1.75360301  -0.58161246
 C   3.62509678  -0.75193138  -0.63193481
 C   3.23061473   0.54997486  -0.70507594
 C   1.86317358   0.89900601  -0.61098741
 C  -1.91234670   3.91007212  -0.41019656
 C  -3.21251775   3.78257986  -0.01602920
 C  -3.63058272   2.51067841   0.41204379
 C  -2.77702258   1.39833068   0.54881374
 C  -3.30758765   0.25678370   1.20682021
 C  -2.43176233  -0.68653340   1.65708139
 C  -1.05763032  -0.57729866   1.34236359
 O  -0.19045391  -1.35827609   2.01839033
 O   1.54342906   2.15884310  -0.93279588
 H  -0.59787818   2.68293065  -1.46705499
 H  -0.67808897  -2.29021990  -0.91956064
 H   0.02198929  -4.65956493  -0.97814201
 H   2.46605764  -5.15769294  -1.16514301
 H   4.08654227  -3.29559865  -0.85116094
 H   4.68046377  -1.02909674  -0.68840041
 H   3.96442362   1.34833876  -0.85871408
 H  -1.51855073   4.87390781  -0.74964935
 H  -3.90870378   4.62345499  -0.02762538
 H  -4.67661485   2.37593298   0.70933320
 H  -4.37551687   0.19447163   1.42897239
 H  -2.76967455  -1.51137349   2.29296812
 H  -0.63857376  -1.76157249   2.79364732
 H   2.34648056   2.64510896  -1.22042866
 H  -0.06512500   3.11524984   0.10435009
 H  -0.02176055  -2.74027597   0.63395160
 38
 Energy -920.6806035466 Gradient 0.00196294  HoF 392.73 kcal
 C  -0.98473156   2.76544196  -0.46084748
 C  -1.39881633   1.43961450   0.11301582
 C  -0.53389304   0.31667203   0.33721348
 C   0.84377404  -0.02993755  -0.21400999
 C   1.23424268  -1.39221703  -0.40458849
 C   0.26994779  -2.54078820  -0.43561191
 C   0.75822572  -3.86881435  -0.84785318
 C   2.09209859  -4.15197474  -0.95245683
 C   3.00338309  -3.09319206  -0.79010410
 C   2.61672696  -1.75585824  -0.59240280
 C   3.62459743  -0.75824309  -0.64029270
 C   3.23690077   0.54658275  -0.69698005
 C   1.87236425   0.90289422  -0.58845898
 C  -1.92768677   3.89578319  -0.45082112
 C  -3.22083627   3.77339819  -0.03216514
 C  -3.63237037   2.50614060   0.41528713
 C  -2.77606027   1.39601611   0.55295279
 C  -3.29974294   0.25883186   1.22365914
 C  -2.42017227  -0.68145631   1.67303126
 C  -1.04820774  -0.57178975   1.34993772
 O  -0.17627419  -1.35198453   2.02066690
 O   1.56137612   2.17455849  -0.87133274
 H  -0.60944723   2.65739964  -1.49861429
 H  -0.68402778  -2.28012260  -0.92947418
 H   0.00633508  -4.65284252  -0.98431149
 H   2.44834856  -5.15981794  -1.17452835
 H   4.07596571  -3.30314222  -0.86605000
 H   4.67842617  -1.03998424  -0.70380671
 H   3.97519032   1.34240026  -0.84211193
 H  -1.54127570   4.85446306  -0.81259744
 H  -3.91762133   4.61387401  -0.04392778
 H  -4.67462676   2.37377883   0.72637746
 H  -4.36593216   0.19716581   1.45442188
 H  -2.75374652  -1.50343889   2.31492032
 H  -0.61893293  -1.75517104   2.79897977
 H   2.36805861   2.66522044  -1.14013580
 H  -0.07766697   3.11565490   0.06469552
 H  -0.03096773  -2.73297900   0.62514967
 38
 Energy -920.6822971407 Gradient 0.00207621  HoF 391.67 kcal
 C  -0.99610295   2.75243862  -0.49371273
 C  -1.40108749   1.43530522   0.10573733
 C  -0.53141177   0.31894913   0.33964515
 C   0.84685447  -0.02736442  -0.21240625
 C   1.23140779  -1.38956916  -0.41227542
 C   0.26259652  -2.53443015  -0.44445540
 C   0.74612552  -3.86457456  -0.85554862
 C   2.07895337  -4.15221585  -0.96210547
 C   2.99391407  -3.09619322  -0.80291186
 C   2.61217839  -1.75753639  -0.60343926
 C   3.62356272  -0.76345689  -0.64934513
 C   3.24233040   0.54388711  -0.68932239
 C   1.88070242   0.90673138  -0.56561209
 C  -1.94174609   3.88054553  -0.49148656
 C  -3.22786212   3.76419340  -0.04929707
 C  -3.63335261   2.50224374   0.41794546
 C  -2.77476357   1.39408772   0.55728204
 C  -3.29186908   0.26164398   1.24080204
 C  -2.40892248  -0.67598611   1.68934146
 C  -1.03910821  -0.56650913   1.35766170
 O  -0.16269946  -1.34631730   2.02298938
 O   1.57797074   2.18894584  -0.80879685
 H  -0.62114279   2.63006152  -1.53003648
 H  -0.68913449  -2.27030650  -0.94034892
 H  -0.00838034  -4.64634230  -0.99010655
 H   2.43154304  -5.16154308  -1.18377888
 H   4.06557207  -3.30961679  -0.88154792
 H   4.67578830  -1.04919490  -0.72039419
 H   3.98473278   1.33728436  -0.82624431
 H  -1.56289947   4.83367876  -0.87531621
 H  -3.92486582   4.60437935  -0.06187511
 H  -4.67190687   2.37268306   0.74248405
 H  -4.35618909   0.20098183   1.48025319
 H  -2.73824575  -1.49494409   2.33717358
 H  -0.59960934  -1.74868125   2.80500883
 H   2.38823897   2.68372401  -1.05882853
 H  -0.08871882   3.11389407   0.02424111
 H  -0.04085800  -2.72523555   0.61540632
 38
 Energy -920.684089866 Gradient 0.00218041  HoF 390.54 kcal
 C  -1.00669485   2.73819584  -0.52648788
 C  -1.40315846   1.43067301   0.09864309
 C  -0.52910526   0.32075770   0.34210165
 C   0.84938706  -0.02488755  -0.21060823
 C   1.22854492  -1.38681355  -0.41980413
 C   0.25547875  -2.52798991  -0.45337947
 C   0.73451669  -3.86027398  -0.86319717
 C   2.06632355  -4.15201516  -0.97172947
 C   2.98466319  -3.09841541  -0.81606188
 C   2.60760577  -1.75849607  -0.61473892
 C   3.62211249  -0.76765227  -0.65899190
 C   3.24689780   0.54196270  -0.68191436
 C   1.88817041   0.91040552  -0.54248926
 C  -1.95466472   3.86436705  -0.53204370
 C  -3.23361497   3.75496219  -0.06718458
 C  -3.63360286   2.49892492   0.42007203
 C  -2.77319057   1.39248843   0.56167942
 C  -3.28393597   0.26522456   1.25820998
 C  -2.39794796  -0.67005843   1.70587088
 C  -1.03038131  -0.56151433   1.36550664
 O  -0.14972788  -1.34104650   2.02544561
 O   1.59331558   2.20186414  -0.74530847
 H  -0.63387502   2.60060957  -1.56191335
 H  -0.69465172  -2.26073832  -0.95127097
 H  -0.02258201  -4.63998016  -0.99578041
 H   2.41549192  -5.16256768  -1.19279925
 H   4.05553506  -3.31507023  -0.89766950
 H   4.67285904  -1.05698545  -0.73808153
 H   3.99321663   1.33301741  -0.81094861
 H  -1.58298469   4.81121472  -0.93777575
 H  -3.93052696   4.59530339  -0.08124683
 H  -4.66838820   2.37313281   0.75771382
 H  -4.34639419   0.20622265   1.50642778
 H  -2.72316915  -1.48565121   2.36003068
 H  -0.58116958  -1.74298691   2.81058382
 H   2.40646223   2.70032950  -0.97730230
 H  -0.09812993   3.11014206  -0.01767737
 H  -0.05048400  -2.71778659   0.60600287
 38
 Energy -920.6859205952 Gradient 0.00227796  HoF 389.39 kcal
 C  -1.01662983   2.72265379  -0.55927597
 C  -1.40504044   1.42570193   0.09176489
 C  -0.52706398   0.32225381   0.34508887
 C   0.85166308  -0.02264729  -0.20859656
 C   1.22571333  -1.38401337  -0.42718614
 C   0.24851411  -2.52167207  -0.46226930
 C   0.72338485  -3.85588084  -0.87075563
 C   2.05426085  -4.15131394  -0.98139900
 C   2.97573879  -3.09988173  -0.82962730
 C   2.60303809  -1.75883148  -0.62653437
 C   3.62021748  -0.77062131  -0.66923991
 C   3.25063793   0.54083392  -0.67480853
 C   1.89470497   0.91396379  -0.51948448
 C  -1.96624594   3.84735465  -0.57222427
 C  -3.23810540   3.74569098  -0.08576613
 C  -3.63313312   2.49616879   0.42162407
 C  -2.77135645   1.39120234   0.56605283
 C  -3.27601332   0.26958070   1.27585563
 C  -2.38740230  -0.66376591   1.72275568
 C  -1.02209242  -0.55678495   1.37359721
 O  -0.13725060  -1.33608655   2.02810248
 O   1.60725858   2.21328017  -0.68100164
 H  -0.64839728   2.56936509  -1.59440283
 H  -0.69925704  -2.25121658  -0.96252518
 H  -0.03592717  -4.63370253  -1.00124146
 H   2.40031045  -5.16317032  -1.20189702
 H   4.04571399  -3.31947457  -0.91447955
 H   4.66943032  -1.06292663  -0.75668120
 H   4.00038288   1.32981270  -0.79610497
 H  -1.60176585   4.78762934  -0.99926226
 H  -3.93453038   4.58631103  -0.10176163
 H  -4.66424209   2.37484442   0.77201297
 H  -4.33645447   0.21272076   1.53298667
 H  -2.70887699  -1.47569044   2.38324672
 H  -0.56382317  -1.73915558   2.81532096
 H   2.42326322   2.71533466  -0.89485273
 H  -0.10524509   3.10414923  -0.06210695
 H  -0.06035824  -2.71013389   0.59603891
 38
 Energy -920.6878398108 Gradient 0.00236498  HoF 388.19 kcal
 C  -1.02589378   2.70578086  -0.59208308
 C  -1.40667363   1.42047062   0.08530737
 C  -0.52509145   0.32340233   0.34855394
 C   0.85360277  -0.02045906  -0.20608111
 C   1.22271858  -1.38100475  -0.43487388
 C   0.24174637  -2.51531096  -0.47132472
 C   0.71284069  -3.85147018  -0.87817270
 C   2.04280402  -4.15016114  -0.99116946
 C   2.96716252  -3.10059350  -0.84355698
 C   2.59846457  -1.75854566  -0.63851268
 C   3.61785693  -0.77250481  -0.68002714
 C   3.25345216   0.54052732  -0.66828381
 C   1.90033082   0.91739126  -0.49657284
 C  -1.97652883   3.82958212  -0.61195800
 C  -3.24127657   3.73643191  -0.10492070
 C  -3.63196951   2.49393584   0.42257374
 C  -2.76925911   1.39022165   0.57047629
 C  -3.26805054   0.27465173   1.29368741
 C  -2.37721230  -0.65704565   1.73998183
 C  -1.01416952  -0.55226781   1.38214645
 O  -0.12539142  -1.33161328   2.03098475
 O   1.61977554   2.22316128  -0.61611067
 H  -0.66491853   2.53523383  -1.62747907
 H  -0.70380319  -2.24205904  -0.97488116
 H  -0.04860344  -4.62769963  -1.00638812
 H   2.38596434  -5.16305560  -1.21099100
 H   4.03639569  -3.32286889  -0.93183080
 H   4.66573194  -1.06723341  -0.77613173
 H   4.00637932   1.32757704  -0.78219030
 H  -1.61874119   4.76267476  -1.05984276
 H  -3.93692786   4.57774775  -0.12332644
 H  -4.65938230   2.37783095   0.78521687
 H  -4.32653020   0.22047689   1.55958949
 H  -2.69537631  -1.46515810   2.40678325
 H  -0.54737955  -1.73624022   2.81974681
 H   2.43800708   2.72864818  -0.81176595
 H  -0.11005738   3.09537006  -0.10921647
 H  -0.07095850  -2.70242499   0.58610461
 38
 Energy -920.6898260391 Gradient 0.00245137  HoF 386.94 kcal
 C  -1.03448632   2.68756547  -0.62486654
 C  -1.40805656   1.41498438   0.07921177
 C  -0.52335312   0.32411466   0.35210240
 C   0.85501806  -0.01832588  -0.20338522
 C   1.21966636  -1.37785484  -0.44251878
 C   0.23508077  -2.50900764  -0.48054459
 C   0.70281609  -3.84696170  -0.88548795
 C   2.03196204  -4.14851611  -1.00097942
 C   2.95888663  -3.10054721  -0.85774686
 C   2.59384393  -1.75763423  -0.65070496
 C   3.61505359  -0.77328236  -0.69113134
 C   3.25541817   0.54094282  -0.66211220
 C   1.90509304   0.92069031  -0.47345616
 C  -1.98532596   3.81109479  -0.65103461
 C  -3.24315622   3.72721259  -0.12456393
 C  -3.63009025   2.49226167   0.42295764
 C  -2.76687032   1.38959819   0.57494738
 C  -3.26010845   0.28045294   1.31162135
 C  -2.36734530  -0.64985060   1.75749382
 C  -1.00658968  -0.54795972   1.39082334
 O  -0.11420495  -1.32759707   2.03410348
 O   1.63096338   2.23142835  -0.55078311
 H  -0.68495908   2.49824367  -1.66140679
 H  -0.70753122  -2.23319309  -0.98785090
 H  -0.06038265  -4.62177313  -1.01133228
 H   2.37257898  -5.16252181  -1.22014769
 H   4.02728365  -3.32517381  -0.94962740
 H   4.66146921  -1.06989731  -0.79619032
 H   4.01112240   1.32625301  -0.76912432
 H  -1.63422151   4.73672107  -1.11927719
 H  -3.93760755   4.56936567  -0.14586952
 H  -4.65400309   2.38170046   0.79724871
 H  -4.31650284   0.22933972   1.58624895
 H  -2.68238742  -1.45373927   2.43079878
 H  -0.53147458  -1.73360143   2.82468282
 H   2.45126085   2.74010374  -0.72922827
 H  -0.11170492   3.08357934  -0.16033063
 H  -0.08201700  -2.69418785   0.57541078
 38
 Energy -920.691873752 Gradient 0.00253015  HoF 385.66 kcal
 C  -1.04248228   2.66797194  -0.65789852
 C  -1.40921569   1.40921158   0.07336736
 C  -0.52188691   0.32436868   0.35586917
 C   0.85601709  -0.01643614  -0.20048976
 C   1.21669467  -1.37470836  -0.44980289
 C   0.22868797  -2.50276094  -0.48976920
 C   0.69337837  -3.84243066  -0.89275852
 C   2.02176051  -4.14643032  -1.01082190
 C   2.95104353  -3.09980431  -0.87225121
 C   2.58940166  -1.75609813  -0.66313997
 C   3.61182584  -0.77294335  -0.70269483
 C   3.25631448   0.54220502  -0.65601500
 C   1.90890265   0.92385531  -0.45034332
 C  -1.99261284   3.79208823  -0.68917960
 C  -3.24363820   3.71806934  -0.14450746
 C  -3.62753925   2.49112309   0.42277727
 C  -2.76424414   1.38929319   0.57941900
 C  -3.25217561   0.28703851   1.32970478
 C  -2.35785720  -0.64219748   1.77532334
 C  -0.99955220  -0.54396120   1.39971991
 O  -0.10358721  -1.32404328   2.03723245
 O   1.64055127   2.23808545  -0.48530820
 H  -0.70929354   2.45850550  -1.69662706
 H  -0.71120955  -2.22445082  -1.00141348
 H  -0.07149153  -4.61610208  -1.01623636
 H   2.36002754  -5.16128498  -1.22927109
 H   4.01874725  -3.32651843  -0.96802029
 H   4.65761137  -1.06783650  -0.81876043
 H   4.01453416   1.32593731  -0.75663457
 H  -1.64762318   4.70982287  -1.17703742
 H  -3.93660679   4.56144653  -0.16907735
 H  -4.64799595   2.38698181   0.80804967
 H  -4.30649670   0.23965047   1.61310015
 H  -2.66998920  -1.44145165   2.45546294
 H  -0.51540798  -1.72996071   2.83061426
 H   2.46242995   2.74976892  -0.64623402
 H  -0.11027369   3.06816421  -0.21606850
 H  -0.09340356  -2.68629860   0.56492629
 38
 Energy -920.6939661073 Gradient 0.00260256  HoF 384.34 kcal
 C  -1.04993760   2.64689201  -0.69111162
 C  -1.41019211   1.40306757   0.06765316
 C  -0.52067038   0.32415010   0.35981262
 C   0.85664558  -0.01470897  -0.19723323
 C   1.21364848  -1.37145349  -0.45696944
 C   0.22243590  -2.49659988  -0.49898272
 C   0.68453570  -3.83780639  -0.89996428
 C   2.01226396  -4.14378471  -1.02076146
 C   2.94357398  -3.09817508  -0.88708498
 C   2.58485494  -1.75381632  -0.67572810
 C   3.60821319  -0.77125152  -0.71469480
 C   3.25665857   0.54439520  -0.65015476
 C   1.91191972   0.92685910  -0.42722334
 C  -1.99831184   3.77251384  -0.72652723
 C  -3.24272807   3.70908104  -0.16474028
 C  -3.62427175   2.49055681   0.42199158
 C  -2.76136551   1.38930067   0.58392130
 C  -3.24425389   0.29443633   1.34800104
 C  -2.34874732  -0.63409843   1.79347808
 C  -0.99287660  -0.54020218   1.40881940
 O  -0.09355860  -1.32091165   2.04056161
 O   1.64832606   2.24297511  -0.41977591
 H  -0.73659634   2.41616631  -1.73219847
 H  -0.71404455  -2.21605567  -1.01538632
 H  -0.08159298  -4.61052433  -1.02100452
 H   2.34856011  -5.15954908  -1.23855058
 H   4.01046870  -3.32669459  -0.98699396
 H   4.65209685  -1.06907546  -0.83979016
 H   4.01694296   1.32687907  -0.74438783
 H  -1.65911243   4.68218375  -1.23322692
 H  -3.93369291   4.55391300  -0.19279809
 H  -4.64148241   2.39341412   0.81767495
 H  -4.29635288   0.25106135   1.64018752
 H  -2.65822328  -1.42848788   2.48043729
 H  -0.50002883  -1.72655681   2.83686333
 H   2.47117580   2.75791513  -0.56528185
 H  -0.10654672   3.04923973  -0.27505780
 H  -0.10543184  -2.67833385   0.55367045
 38
 Energy -920.6960865055 Gradient 0.00265392  HoF 383.01 kcal
 C  -1.05663908   2.62447820  -0.72423713
 C  -1.41093606   1.39655449   0.06212407
 C  -0.51961608   0.32354413   0.36400753
 C   0.85699300  -0.01321117  -0.19379087
 C   1.21039707  -1.36811550  -0.46403493
 C   0.21623997  -2.49051784  -0.50827771
 C   0.67622322  -3.83312498  -0.90715125
 C   2.00335154  -4.14052955  -1.03086805
 C   2.93637023  -3.09562991  -0.90226260
 C   2.58016490  -1.75077019  -0.68854995
 C   3.60415495  -0.76866677  -0.72666696
 C   3.25646474   0.54737764  -0.64432672
 C   1.91430662   0.92962627  -0.40431515
 C  -2.00246155   3.75243742  -0.76309663
 C  -3.24040025   3.70016828  -0.18533246
 C  -3.62026673   2.49051133   0.42073506
 C  -2.75817809   1.38965783   0.58829747
 C  -3.23626480   0.30260084   1.36641726
 C  -2.33995231  -0.62550566   1.81189789
 C  -0.98657122  -0.53668782   1.41812487
 O  -0.08415605  -1.31809683   2.04428503
 O   1.65423761   2.24602199  -0.35439827
 H  -0.76763099   2.37125601  -1.76797618
 H  -0.71699811  -2.20787048  -1.03007185
 H  -0.09099434  -4.60526730  -1.02573982
 H   2.33794119  -5.15690634  -1.24800194
 H   4.00261936  -3.32564364  -1.00650105
 H   4.64657374  -1.06821587  -0.86054405
 H   4.01868061   1.32875807  -0.73190076
 H  -1.66855547   4.65364751  -1.28803827
 H  -3.92910532   4.54680820  -0.21727973
 H  -4.63420249   2.40105069   0.82635062
 H  -4.28614600   0.26413175   1.66734828
 H  -2.64703800  -1.41471787   2.50587751
 H  -0.48586474  -1.72394532   2.84277747
 H   2.47699562   2.76452694  -0.48642862
 H  -0.10075876   3.02675974  -0.33715505
 H  -0.11792291  -2.67048282   0.54263455
 38
 Energy -920.698247772 Gradient 0.00268922  HoF 381.66 kcal
 C  -1.06278411   2.60045777  -0.75704354
 C  -1.41139231   1.38960099   0.05692075
 C  -0.51874521   0.32239582   0.36851070
 C   0.85695318  -0.01205425  -0.19002320
 C   1.20714274  -1.36477459  -0.47105995
 C   0.21015178  -2.48460708  -0.51759183
 C   0.66844820  -3.82843127  -0.91442045
 C   1.99509003  -4.13681578  -1.04125306
 C   2.92957769  -3.09238208  -0.91786116
 C   2.57565470  -1.74722544  -0.70160675
 C   3.59976573  -0.76487580  -0.73870924
 C   3.25525237   0.55110995  -0.63801769
 C   1.91575722   0.93220757  -0.38118678
 C  -2.00477666   3.73187232  -0.79884753
 C  -3.23667625   3.69177685  -0.20647301
 C  -3.61533668   2.49124136   0.41876741
 C  -2.75469731   1.39034918   0.59256505
 C  -3.22827924   0.31171134   1.38499887
 C  -2.33153028  -0.61630494   1.83070555
 C  -0.98066308  -0.53336800   1.42779688
 O  -0.07540660  -1.31565832   2.04834082
 O   1.65794237   2.24730575  -0.28989411
 H  -0.80280547   2.32399284  -1.80326821
 H  -0.71919075  -2.20010061  -1.04515461
 H  -0.09946019  -4.60017996  -1.03053901
 H   2.32834655  -5.15385473  -1.25787277
 H   3.99507608  -3.32354089  -1.02675247
 H   4.64105870  -1.06322924  -0.88331924
 H   4.01896466   1.33164472  -0.71929637
 H  -1.67286272   4.62310456  -1.34181102
 H  -3.92285575   4.54024195  -0.24248520
 H  -4.62619285   2.41009142   0.83385394
 H  -4.27578322   0.27862729   1.69472108
 H  -2.63647327  -1.39990676   2.53190071
 H  -0.47238309  -1.72200790   2.84897092
 H   2.48075142   2.76934244  -0.40804332
 H  -0.09330141   3.00052419  -0.40200811
 H  -0.13068966  -2.66239290   0.53094231
 38
 Energy -920.700392952 Gradient 0.00269706  HoF 380.31 kcal
 C  -1.06761093   2.57545877  -0.78960661
 C  -1.41163659   1.38227407   0.05182037
 C  -0.51821425   0.32071066   0.37331720
 C   0.85650439  -0.01135350  -0.18590104
 C   1.20380281  -1.36146672  -0.47790899
 C   0.20426667  -2.47887813  -0.52702692
 C   0.66135180  -3.82379926  -0.92180061
 C   1.98755091  -4.13261654  -1.05212835
 C   2.92318352  -3.08827299  -0.93413227
 C   2.57112989  -1.74294951  -0.71499021
 C   3.59493494  -0.75990560  -0.75088695
 C   3.25330199   0.55570145  -0.63104640
 C   1.91626805   0.93452067  -0.35779438
 C  -2.00553215   3.71084814  -0.83423600
 C  -3.23127493   3.68301096  -0.22807665
 C  -3.60972853   2.49237265   0.41617454
 C  -2.75093673   1.39144770   0.59686343
 C  -3.22016931   0.32178389   1.40392185
 C  -2.32341194  -0.60636738   1.85019456
 C  -0.97516333  -0.53020038   1.43800171
 O  -0.06725048  -1.31366478   2.05268597
 O   1.65932829   2.24683116  -0.22648512
 H  -0.83796018   2.27525234  -1.83714748
 H  -0.72099901  -2.19272802  -1.06156137
 H  -0.10711717  -4.59546052  -1.03549231
 H   2.31976169  -5.14999849  -1.26835637
 H   3.98805916  -3.32027960  -1.04802395
 H   4.63491179  -1.05804304  -0.90578437
 H   4.01818637   1.33573052  -0.70591273
 H  -1.67984937   4.59406436  -1.39377191
 H  -3.91426865   4.53390259  -0.26901011
 H  -4.61769667   2.42016607   0.83978751
 H  -4.26528740   0.29461888   1.72239876
 H  -2.62653683  -1.38399346   2.55880888
 H  -0.45936092  -1.72018851   2.85551632
 H   2.48153948   2.77266227  -0.33052585
 H  -0.08545369   2.97189113  -0.46605470
 H  -0.14457290  -2.65452489   0.51902836
 38
 Energy -920.7024678192 Gradient 0.00265563  HoF 379.01 kcal
 C  -1.07123849   2.54991253  -0.82124739
 C  -1.41148004   1.37473544   0.04695981
 C  -0.51786795   0.31854744   0.37841871
 C   0.85576634  -0.01109375  -0.18139179
 C   1.20068110  -1.35811955  -0.48472218
 C   0.19820238  -2.47281432  -0.53664363
 C   0.65407412  -3.81830397  -0.92911505
 C   1.97987584  -4.12786457  -1.06315501
 C   2.91794648  -3.08452557  -0.95203391
 C   2.56713787  -1.73854910  -0.72892685
 C   3.59000628  -0.75376607  -0.76298931
 C   3.25066048   0.56093391  -0.62316901
 C   1.91602108   0.93652282  -0.33402095
 C  -2.00524974   3.68916175  -0.86981798
 C  -3.22477943   3.67383221  -0.25042307
 C  -3.60342991   2.49378293   0.41321775
 C  -2.74678574   1.39275627   0.60106910
 C  -3.21184456   0.33276774   1.42328352
 C  -2.31547670  -0.59571538   1.87051403
 C  -0.96999942  -0.52714272   1.44869228
 O  -0.05966263  -1.31206686   2.05737547
 O   1.65821072   2.24466463  -0.16462324
 H  -0.86923432   2.22578048  -1.86783671
 H  -0.72244987  -2.18472332  -1.07807432
 H  -0.11420859  -4.59044701  -1.04009616
 H   2.30833992  -5.14633595  -1.27819731
 H   3.98209575  -3.31667619  -1.07180188
 H   4.62877841  -1.04958822  -0.92860085
 H   4.01642467   1.34065054  -0.69130417
 H  -1.68482882   4.56376740  -1.44573609
 H  -3.90440553   4.52708877  -0.29669618
 H  -4.60830680   2.43134805   0.84565962
 H  -4.25438320   0.31237761   1.75059463
 H  -2.61689779  -1.36674777   2.58694381
 H  -0.44660126  -1.71851791   2.86277374
 H   2.47965972   2.77452340  -0.25483699
 H  -0.07846785   2.94288709  -0.52595968
 H  -0.15868775  -2.64590586   0.50648163
 38
 Energy -920.7044976411 Gradient 0.00259172  HoF 377.73 kcal
 C  -1.07389352   2.52341651  -0.85091830
 C  -1.41107236   1.36652917   0.04244057
 C  -0.51761822   0.31572958   0.38396947
 C   0.85490297  -0.01146182  -0.17639557
 C   1.19741312  -1.35500204  -0.49151996
 C   0.19247200  -2.46711445  -0.54634764
 C   0.64777258  -3.81370537  -0.93687599
 C   1.97310078  -4.12254856  -1.07548606
 C   2.91150991  -3.07842398  -0.97026065
 C   2.56271898  -1.73316244  -0.74332594
 C   3.58451526  -0.74699151  -0.77491700
 C   3.24756242   0.56657514  -0.61406758
 C   1.91506079   0.93806976  -0.30981191
 C  -2.00383756   3.66645327  -0.90569157
 C  -3.21748490   3.66477841  -0.27429779
 C  -3.59611967   2.49591014   0.40956580
 C  -2.74227188   1.39437774   0.60529056
 C  -3.20330085   0.34491000   1.44328114
 C  -2.30762897  -0.58407303   1.89179071
 C  -0.96506341  -0.52422534   1.46001127
 O  -0.05258616  -1.31089130   2.06257483
 O   1.65487988   2.24093004  -0.10498048
 H  -0.89613137   2.17815506  -1.89555412
 H  -0.72318073  -2.17750233  -1.09616431
 H  -0.12095467  -4.58590319  -1.04512980
 H   2.30268241  -5.14092821  -1.29106947
 H   3.97476790  -3.31176067  -1.09647493
 H   4.62225179  -1.04099298  -0.95164151
 H   4.01404480   1.34616955  -0.67501504
 H  -1.68609463   4.53080263  -1.49827735
 H  -3.89398721   4.52025569  -0.32662230
 H  -4.59767238   2.44416576   0.85096622
 H  -4.24316461   0.33191798   1.77956899
 H  -2.60753897  -1.34800008   2.61643784
 H  -0.43443467  -1.71718502   2.87037385
 H   2.47490714   2.77504048  -0.18131580
 H  -0.07289655   2.91394147  -0.57999133
 H  -0.17375160  -2.63741467   0.49364351
 38
 Energy -920.7064210259 Gradient 0.00247635  HoF 376.53 kcal
 C  -1.07509827   2.49667833  -0.87864374
 C  -1.41057783   1.35792379   0.03836233
 C  -0.51772510   0.31238714   0.39008775
 C   0.85338617  -0.01231236  -0.17096553
 C   1.19340469  -1.35202592  -0.49796798
 C   0.18688979  -2.46270560  -0.55626075
 C   0.64274148  -3.80995283  -0.94539637
 C   1.96782228  -4.11652488  -1.08966841
 C   2.90539476  -3.07086740  -0.98925842
 C   2.55758143  -1.72664821  -0.75777967
 C   3.57842701  -0.73920985  -0.78622463
 C   3.24395949   0.57264189  -0.60371439
 C   1.91330748   0.93909856  -0.28554141
 C  -2.00145961   3.64292873  -0.94191560
 C  -3.20949946   3.65513922  -0.29979666
 C  -3.58824568   2.49846700   0.40502846
 C  -2.73750861   1.39651098   0.60974027
 C  -3.19451013   0.35839631   1.46413099
 C  -2.29990380  -0.57129725   1.91423305
 C  -0.96040163  -0.52138369   1.47208729
 O  -0.04613887  -1.31027424   2.06834009
 O   1.64971535   2.23581509  -0.04762980
 H  -0.91667912   2.13107225  -1.91960801
 H  -0.72250295  -2.17225017  -1.11615914
 H  -0.12548696  -4.58295439  -1.05097483
 H   2.29900153  -5.13420079  -1.30671025
 H   3.96796077  -3.30371123  -1.12170583
 H   4.61481930  -1.03090982  -0.97425277
 H   4.01091082   1.35224196  -0.65684861
 H  -1.68742400   4.49713447  -1.55098131
 H  -3.88280611   4.51259487  -0.35966433
 H  -4.58662582   2.45801973   0.85481988
 H  -4.23143454   0.35359209   1.80960265
 H  -2.59850111  -1.32747860   2.64744585
 H  -0.42337530  -1.71637948   2.87843435
 H   2.46831707   2.77413213  -0.11011238
 H  -0.06814779   2.88562318  -0.62690631
 H  -0.19057120  -2.63014287   0.47935251
 38
 Energy -920.7082518997 Gradient 0.00235681  HoF 375.38 kcal
 C  -1.07501520   2.47002043  -0.90394521
 C  -1.40991547   1.34928736   0.03517370
 C  -0.51820743   0.30854089   0.39678497
 C   0.85141104  -0.01373810  -0.16514577
 C   1.18955620  -1.34929548  -0.50432562
 C   0.18128943  -2.45836440  -0.56651791
 C   0.63821601  -3.80566033  -0.95436965
 C   1.96301537  -4.11006666  -1.10493235
 C   2.90077717  -3.06349463  -1.01014447
 C   2.55302870  -1.72023214  -0.77246222
 C   3.57228999  -0.73052242  -0.79673977
 C   3.23965739   0.57902850  -0.59220273
 C   1.91061182   0.93966729  -0.26126147
 C  -1.99855605   3.61843704  -0.97868573
 C  -3.20132579   3.64487576  -0.32708091
 C  -3.58006422   2.50139382   0.39971083
 C  -2.73254741   1.39922256   0.61457737
 C  -3.18559453   0.37321947   1.48578616
 C  -2.29241446  -0.55739844   1.93777836
 C  -0.95620668  -0.51863531   1.48488378
 O  -0.04056801  -1.31027854   2.07456171
 O   1.64295091   2.22963189   0.00719161
 H  -0.92902932   2.08480096  -1.93970611
 H  -0.72163599  -2.16698015  -1.13723255
 H  -0.12904182  -4.58007985  -1.05717954
 H   2.29375769  -5.12752907  -1.32317267
 H   3.96271962  -3.29535870  -1.14971389
 H   4.60755251  -1.01942174  -0.99531061
 H   4.00687731   1.35887773  -0.63708983
 H  -1.68689222   4.46149084  -1.60423003
 H  -3.87192763   4.50388933  -0.39565227
 H  -4.57510629   2.47295547   0.85764126
 H  -4.21943821   0.37731061   1.84054921
 H  -2.58971008  -1.30516084   2.68009669
 H  -0.41302264  -1.71620317   2.88686931
 H   2.45990683   2.77181065  -0.04073106
 H  -0.06461448   2.85947330  -0.66587154
 H  -0.20806649  -2.62294482   0.46466875
 38
 Energy -920.709980185 Gradient 0.00222842  HoF 374.29 kcal
 C  -1.07370633   2.44367135  -0.92669530
 C  -1.40903504   1.34058127   0.03291166
 C  -0.51886926   0.30417795   0.40402763
 C   0.84930752  -0.01570381  -0.15881262
 C   1.18591638  -1.34675535  -0.51058815
 C   0.17618192  -2.45425223  -0.57701980
 C   0.63439353  -3.80159997  -0.96399723
 C   1.95890495  -4.10318510  -1.12161164
 C   2.89606696  -3.05514384  -1.03206750
 C   2.54859942  -1.71341523  -0.78725420
 C   3.56616840  -0.72153530  -0.80631701
 C   3.23507349   0.58527537  -0.57971100
 C   1.90741053   0.93969094  -0.23713931
 C  -1.99538963   3.59297976  -1.01581462
 C  -3.19339289   3.63378044  -0.35618307
 C  -3.57166007   2.50464614   0.39359656
 C  -2.72734764   1.40260731   0.61987688
 C  -3.17656739   0.38947507   1.50824384
 C  -2.28516546  -0.54225436   1.96240208
 C  -0.95250397  -0.51598206   1.49829146
 O  -0.03600539  -1.31107881   2.08118304
 O   1.63504243   2.22252388   0.05935159
 H  -0.93461184   2.04018706  -1.95630611
 H  -0.71997668  -2.16202338  -1.15823847
 H  -0.13187350  -4.57727845  -1.06419823
 H   2.29063084  -5.11993861  -1.34214404
 H   3.95715746  -3.28592465  -1.17943797
 H   4.60043575  -1.00670897  -1.01522143
 H   4.00235856   1.36542690  -0.61594067
 H  -1.68666906   4.42457634  -1.65795972
 H  -3.86164002   4.49369912  -0.43517803
 H  -4.56343904   2.48863155   0.85925192
 H  -4.20709068   0.40317000   1.87231161
 H  -2.58134566  -1.28102761   2.71406244
 H  -0.40384942  -1.71674539   2.89574027
 H   2.44999338   2.76890697   0.02491871
 H  -0.06165354   2.83514992  -0.69759655
 H  -0.22514303  -2.61593421   0.44929067
 38
 Energy -920.7115949981 Gradient 0.00210100  HoF 373.28 kcal
 C  -1.07140743   2.41790172  -0.94716741
 C  -1.40801644   1.33219109   0.03138436
 C  -0.51971702   0.29963429   0.41195323
 C   0.84693162  -0.01801262  -0.15200183
 C   1.18220441  -1.34442117  -0.51634440
 C   0.17135724  -2.45061980  -0.58741454
 C   0.63116259  -3.79754723  -0.97434829
 C   1.95535373  -4.09587336  -1.13995618
 C   2.89198005  -3.04645554  -1.05523959
 C   2.54430534  -1.70639204  -0.80183722
 C   3.56016952  -0.71208536  -0.81495604
 C   3.23035514   0.59142830  -0.56640230
 C   1.90380735   0.93920229  -0.21338445
 C  -1.99225433   3.56672903  -1.05308484
 C  -3.18605775   3.62167422  -0.38690238
 C  -3.56330686   2.50790185   0.38672016
 C  -2.72183311   1.40656308   0.62557589
 C  -3.16728597   0.40716629   1.53166632
 C  -2.27803124  -0.52591978   1.98805982
 C  -0.94924020  -0.51329821   1.51232385
 O  -0.03254027  -1.31284373   2.08802477
 O   1.62664261   2.21479669   0.10874155
 H  -0.93393508   1.99679699  -1.96976590
 H  -0.71818123  -2.15747012  -1.17917826
 H  -0.13370529  -4.57501489  -1.07180045
 H   2.28733397  -5.11184605  -1.36344688
 H   3.95234023  -3.27546371  -1.21077968
 H   4.59346534  -0.99363086  -1.03359047
 H   3.99759469   1.37196171  -0.59368121
 H  -1.68585256   4.38602408  -1.71188466
 H  -3.85275018   4.48168989  -0.47771631
 H  -4.55170701   2.50464881   0.85973045
 H  -4.19435202   0.43118147   1.90497962
 H  -2.57325123  -1.25535792   2.74915654
 H  -0.39603066  -1.71804239   2.90469638
 H   2.43964371   2.76459921   0.08720170
 H  -0.05929390   2.81312659  -0.72331323
 H  -0.24224553  -2.60971136   0.43395294
 38
 Energy -920.7131486809 Gradient 0.00197939  HoF 372.31 kcal
 C  -1.06829270   2.39266119  -0.96545300
 C  -1.40675097   1.32400485   0.03097740
 C  -0.52062864   0.29497983   0.42047759
 C   0.84443921  -0.02067145  -0.14487181
 C   1.17883413  -1.34225580  -0.52164780
 C   0.16691415  -2.44727622  -0.59754124
 C   0.62851977  -3.79357202  -0.98541912
 C   1.95229715  -4.08815208  -1.16002017
 C   2.88794911  -3.03708178  -1.07914018
 C   2.54012030  -1.69923796  -0.81604449
 C   3.55419603  -0.70284198  -0.82262548
 C   3.22555873   0.59714144  -0.55256262
 C   1.89998059   0.93826968  -0.19011082
 C  -1.98924411   3.53964459  -1.09040290
 C  -3.17947883   3.60849890  -0.41918504
 C  -3.55508340   2.51124583   0.37905753
 C  -2.71629567   1.41125463   0.63186451
 C  -3.15782207   0.42625564   1.55566179
 C  -2.27101766  -0.50843759   2.01441445
 C  -0.94640717  -0.51066410   1.52676199
 O  -0.03019320  -1.31539844   2.09522153
 O   1.61812503   2.20665738   0.15549150
 H  -0.92830552   1.95474737  -1.98033732
 H  -0.71544342  -2.15320008  -1.19997095
 H  -0.13489757  -4.57274530  -1.08025897
 H   2.28526425  -5.10295541  -1.38770165
 H   3.94739056  -3.26416872  -1.24336226
 H   4.58658203  -0.98020334  -1.05067808
 H   3.99270056   1.37798738  -0.57093631
 H  -1.68548146   4.34637493  -1.76573670
 H  -3.84519367   4.46773756  -0.52322161
 H  -4.54018654   2.52101967   0.85886519
 H  -4.18114873   0.46107154   1.93830076
 H  -2.56529416  -1.22809986   2.78509697
 H  -0.38931077  -1.71975732   2.91424898
 H   2.42950343   2.75935060   0.14676296
 H  -0.05739383   2.79324462  -0.74375520
 H  -0.25883650  -2.60386652   0.41850809
 38
 Energy -920.7145797041 Gradient 0.00185231  HoF 371.41 kcal
 C  -1.06444701   2.36811172  -0.98163188
 C  -1.40524025   1.31623448   0.03159752
 C  -0.52148847   0.29031587   0.42966609
 C   0.84200888  -0.02352875  -0.13713447
 C   1.17539090  -1.34024407  -0.52660061
 C   0.16287981  -2.44429444  -0.60754557
 C   0.62630396  -3.78958688  -0.99725771
 C   1.94958574  -4.08004049  -1.18159638
 C   2.88420502  -3.02741516  -1.10364627
 C   2.53600586  -1.69195823  -0.82986211
 C   3.54844915  -0.69361271  -0.82939817
 C   3.22089050   0.60244855  -0.53840059
 C   1.89615080   0.93695684  -0.16735687
 C  -1.98648983   3.51185236  -1.12767185
 C  -3.17394479   3.59408345  -0.45301379
 C  -3.54706458   2.51458099   0.37073653
 C  -2.71050173   1.41668901   0.63863697
 C  -3.14821526   0.44656110   1.58004078
 C  -2.26415660  -0.48997235   2.04113478
 C  -0.94396810  -0.50802176   1.54161019
 O  -0.02903101  -1.31867517   2.10290835
 O   1.60972891   2.19813865   0.19987461
 H  -0.91754142   1.91416045  -1.98816642
 H  -0.71289102  -2.14930453  -1.21998497
 H  -0.13550107  -4.57066760  -1.08977830
 H   2.28316708  -5.09344166  -1.41430018
 H   3.94281946  -3.25207705  -1.27654665
 H   4.57996172  -0.96699543  -1.06621170
 H   3.98791931   1.38353645  -0.54779280
 H  -1.68494369   4.30526866  -1.81953349
 H  -3.83955416   4.45157218  -0.57160054
 H  -4.52885022   2.53744651   0.85685312
 H  -4.16764596   0.49265655   1.97189986
 H  -2.55763059  -1.19950564   2.82143536
 H  -0.38466493  -1.72269982   2.92357764
 H   2.41906706   2.75372177   0.20194061
 H  -0.05617340   2.77570061  -0.75882743
 H  -0.27477575  -2.59892552   0.40331449
 38
 Energy -920.7159188051 Gradient 0.00174069  HoF 370.57 kcal
 C  -1.06001228   2.34430050  -0.99590568
 C  -1.40347063   1.30884726   0.03292485
 C  -0.52238098   0.28561754   0.43931726
 C   0.83974229  -0.02663141  -0.12869592
 C   1.17220780  -1.33838461  -0.53091395
 C   0.15909963  -2.44151102  -0.61718677
 C   0.62439169  -3.78549515  -1.01000149
 C   1.94707244  -4.07162080  -1.20459444
 C   2.88056131  -3.01742699  -1.12879701
 C   2.53211659  -1.68472514  -0.84331472
 C   3.54299379  -0.68449662  -0.83532444
 C   3.21641449   0.60740222  -0.52390397
 C   1.89241174   0.93533624  -0.14499615
 C  -1.98414288   3.48314356  -1.16465781
 C  -3.16922876   3.57860594  -0.48768596
 C  -3.53947707   2.51763840   0.36162196
 C  -2.70448562   1.42272554   0.64561470
 C  -3.13836687   0.46810370   1.60482219
 C  -2.25746076  -0.47060966   2.06828355
 C  -0.94203475  -0.50523223   1.55685861
 O  -0.02911101  -1.32283443   2.11063684
 O   1.60160573   2.18958193   0.24185482
 H  -0.90299369   1.87500840  -1.99345156
 H  -0.71025373  -2.14501277  -1.23842224
 H  -0.13578078  -4.56833259  -1.10038567
 H   2.28151963  -5.08343037  -1.44325265
 H   3.93818805  -3.23957655  -1.31063514
 H   4.57370920  -0.95351766  -1.08054522
 H   3.98325861   1.38867616  -0.52442907
 H  -1.68510404   4.26299919  -1.87284468
 H  -3.83530888   4.43339841  -0.62196969
 H  -4.51806425   2.55349242   0.85342673
 H  -4.15369199   0.52598789   2.00568324
 H  -2.55013225  -1.16973414   2.85819543
 H  -0.38149374  -1.72648283   2.93288244
 H   2.40916249   2.74753338   0.25534883
 H  -0.05541937   2.76064012  -0.77032957
 H  -0.28891484  -2.59499347   0.38871347
 38
 Energy -920.7171675737 Gradient 0.00162708  HoF 369.78 kcal
 C  -1.05510620   2.32112286  -1.00870403
 C  -1.40151399   1.30193372   0.03504087
 C  -0.52321201   0.28102027   0.44937825
 C   0.83750841  -0.02985018  -0.11998146
 C   1.16931567  -1.33659333  -0.53471636
 C   0.15588736  -2.43894824  -0.62598672
 C   0.62262966  -3.78112550  -1.02369935
 C   1.94459344  -4.06277342  -1.22910262
 C   2.87700212  -3.00723220  -1.15439248
 C   2.52842574  -1.67749819  -0.85614711
 C   3.53781157  -0.67561549  -0.84043624
 C   3.21214355   0.61185035  -0.50916056
 C   1.88877666   0.93337839  -0.12308000
 C  -1.98211876   3.45371052  -1.20130356
 C  -3.16530643   3.56198771  -0.52297760
 C  -3.53227267   2.52040291   0.35185191
 C  -2.69840584   1.42926649   0.65277842
 C  -3.12835571   0.49069638   1.62971357
 C  -2.25076552  -0.45021212   2.09572975
 C  -0.94049866  -0.50234407   1.57224138
 O  -0.03047143  -1.32777541   2.11850078
 O   1.59386736   2.18086572   0.28176162
 H  -0.88550298   1.83678210  -1.99657925
 H  -0.70870447  -2.14071721  -1.25378904
 H  -0.13594501  -4.56576525  -1.11262314
 H   2.27949935  -5.07268323  -1.47481957
 H   3.93363260  -3.22655613  -1.34535341
 H   4.56770544  -0.94038677  -1.09374520
 H   3.97885237   1.39320565  -0.50109323
 H  -1.68548634   4.21934562  -1.92577960
 H  -3.83247181   4.41323649  -0.67366972
 H  -4.50783052   2.56906285   0.84854548
 H  -4.13941368   0.56065833   2.03940739
 H  -2.54262426  -1.13877327   2.89515104
 H  -0.37915732  -1.72932990   2.94319637
 H   2.39987434   2.74074247   0.30568984
 H  -0.05513919   2.74741832  -0.77896248
 H  -0.30026396  -2.59227146   0.37602108
 38
 Energy -920.7183354181 Gradient 0.00151515  HoF 369.05 kcal
 C  -1.04986237   2.29861230  -1.02021138
 C  -1.39930746   1.29547580   0.03770638
 C  -0.52388923   0.27671008   0.45994908
 C   0.83544197  -0.03321287  -0.11083051
 C   1.16655608  -1.33495782  -0.53791150
 C   0.15302046  -2.43665103  -0.63388410
 C   0.62097722  -3.77652398  -1.03844343
 C   1.94208277  -4.05355300  -1.25522190
 C   2.87342912  -2.99674208  -1.18030670
 C   2.52488619  -1.67036192  -0.86831798
 C   3.53291407  -0.66704301  -0.84470085
 C   3.20812235   0.61586426  -0.49436509
 C   1.88531942   0.93115582  -0.10171228
 C  -1.98041384   3.42374006  -1.23745305
 C  -3.16237471   3.54399230  -0.55901128
 C  -3.52532697   2.52280527   0.34162984
 C  -2.69209410   1.43625356   0.66004786
 C  -3.11813512   0.51417891   1.65452594
 C  -2.24410179  -0.42906032   2.12315780
 C  -0.93928171  -0.49926005   1.58780697
 O  -0.03292121  -1.33310332   2.12679037
 O   1.58660204   2.17207887   0.31989021
 H  -0.86635671   1.79988563  -1.99796314
 H  -0.70833164  -2.13631731  -1.26541069
 H  -0.13608123  -4.56265741  -1.12638558
 H   2.27747769  -5.06131311  -1.50923056
 H   3.92895049  -3.21316517  -1.38042355
 H   4.56202190  -0.92747586  -1.10560227
 H   3.97474484   1.39715047  -0.47784563
 H  -1.68637067   4.17507212  -1.97779747
 H  -3.83125479   4.39066698  -0.72681760
 H  -4.49792464   2.58419067   0.84274578
 H  -4.12474079   0.59657257   2.07275749
 H  -2.53516190  -1.10682087   2.93202232
 H  -0.37932484  -1.73345321   2.95314590
 H   2.39100581   2.73393718   0.35204618
 H  -0.05516085   2.73567823  -0.78557928
 H  -0.30830550  -2.59121645   0.36526552
 38
 Energy -920.7194214153 Gradient 0.00140489  HoF 368.37 kcal
 C  -1.04442705   2.27664190  -1.03055654
 C  -1.39683025   1.28933882   0.04092297
 C  -0.52437522   0.27252629   0.47084055
 C   0.83365784  -0.03663951  -0.10121062
 C   1.16412107  -1.33342587  -0.54032147
 C   0.15057086  -2.43460548  -0.64074152
 C   0.61927596  -3.77154633  -1.05438910
 C   1.93939788  -4.04383505  -1.28289509
 C   2.86981823  -2.98609669  -1.20648577
 C   2.52151104  -1.66330106  -0.87980110
 C   3.52830088  -0.65877525  -0.84825669
 C   3.20443695   0.61944594  -0.47957751
 C   1.88218456   0.92876073  -0.08082931
 C  -1.97906071   3.39306848  -1.27299943
 C  -3.16022297   3.52484784  -0.59532763
 C  -3.51874154   2.52481413   0.33087665
 C  -2.68562946   1.44368913   0.66732170
 C  -3.10776243   0.53843390   1.67902819
 C  -2.23754275  -0.40725078   2.15040546
 C  -0.93843895  -0.49594116   1.60353543
 O  -0.03651103  -1.33880905   2.13540161
 O   1.57986373   2.16332643   0.35634282
 H  -0.84536267   1.76426996  -1.99773462
 H  -0.70955976  -2.13140404  -1.27309247
 H  -0.13636924  -4.55909899  -1.14207252
 H   2.27481826  -5.04909478  -1.54635561
 H   3.92422277  -3.19937635  -1.41576330
 H   4.55659359  -0.91504294  -1.11649996
 H   3.97091294   1.40066307  -0.45499587
 H  -1.68742989   4.12963087  -2.02894355
 H  -3.83136701   4.36607074  -0.78078395
 H  -4.48843027   2.59874237   0.83590888
 H  -4.10988215   0.63342910   2.10534059
 H  -2.52789973  -1.07424481   2.96840724
 H  -0.38088440  -1.73774313   2.96326284
 H   2.38257925   2.72696960   0.39672952
 H  -0.05577552   2.72554928  -0.79040890
 H  -0.31329986  -2.59211131   0.35677878
 38
 Energy -920.7204101433 Gradient 0.00130172  HoF 367.75 kcal
 C  -1.03874110   2.25527757  -1.03993137
 C  -1.39416651   1.28360820   0.04447989
 C  -0.52480189   0.26850692   0.48195137
 C   0.83206216  -0.04016370  -0.09115301
 C   1.16194512  -1.33203586  -0.54201800
 C   0.14858069  -2.43283263  -0.64607491
 C   0.61747104  -3.76618831  -1.07127863
 C   1.93639518  -4.03353498  -1.31228384
 C   2.86614634  -2.97515672  -1.23296706
 C   2.51834943  -1.65638211  -0.89063701
 C   3.52400669  -0.65083545  -0.85118233
 C   3.20103971   0.62259882  -0.46474806
 C   1.87930749   0.92614337  -0.06025462
 C  -1.97799541   3.36182227  -1.30793826
 C  -3.15877197   3.50448034  -0.63180255
 C  -3.51250548   2.52630314   0.31961569
 C  -2.67909023   1.45139505   0.67449629
 C  -3.09731536   0.56324600   1.70308661
 C  -2.23101292  -0.38485819   2.17737133
 C  -0.93788799  -0.49242324   1.61935262
 O  -0.04110763  -1.34470297   2.14445859
 O   1.57373018   2.15468187   0.39106888
 H  -0.82303897   1.72969845  -1.99593691
 H  -0.71229201  -2.12631125  -1.27592158
 H  -0.13688109  -4.55493526  -1.15936228
 H   2.27172979  -5.03596374  -1.58662439
 H   3.91929242  -3.18528708  -1.45147342
 H   4.55148924  -0.90281124  -1.12651951
 H   3.96738572   1.40362183  -0.43229034
 H  -1.68896749   4.08351918  -2.07907189
 H  -3.83258547   4.33940100  -0.83516770
 H  -4.47951045   2.61252807   0.82788309
 H  -4.09484687   0.67083568   2.13711996
 H  -2.52066418  -1.04090831   3.00440593
 H  -0.38368339  -1.74141057   2.97413759
 H   2.37506896   2.71970843   0.43906474
 H  -0.05693262   2.71693353  -0.79375286
 H  -0.31446498  -2.59476504   0.35108325
 38
 Energy -920.72133087 Gradient 0.00119969  HoF 367.17 kcal
 C  -1.03295774   2.23436037  -1.04863441
 C  -1.39128563   1.27810971   0.04824232
 C  -0.52503004   0.26472372   0.49332218
 C   0.83073937  -0.04374447  -0.08061239
 C   1.16001127  -1.33077960  -0.54291818
 C   0.14702474  -2.43141719  -0.64977889
 C   0.61549521  -3.76043672  -1.08899033
 C   1.93297956  -4.02263933  -1.34344255
 C   2.86227390  -2.96397234  -1.25997137
 C   2.51529454  -1.64958767  -0.90079535
 C   3.51998739  -0.64326377  -0.85338259
 C   3.19797828   0.62526107  -0.44979061
 C   1.87673441   0.92336561  -0.03999498
 C  -1.97712482   3.33013716  -1.34208394
 C  -3.15790680   3.48299923  -0.66821139
 C  -3.50659877   2.52717296   0.30782987
 C  -2.67247667   1.45921024   0.68131333
 C  -3.08676169   0.58849039   1.72647445
 C  -2.22454901  -0.36197974   2.20396520
 C  -0.93761505  -0.48863838   1.63524051
 O  -0.04655344  -1.35049546   2.15411013
 O   1.56818134   2.14624290   0.42417638
 H  -0.80083107   1.69620332  -1.99333682
 H  -0.71720055  -2.12113980  -1.27343025
 H  -0.13783518  -4.55010347  -1.17790382
 H   2.26772107  -5.02177723  -1.63011897
 H   3.91410657  -3.17073118  -1.48791563
 H   4.54663248  -0.89109943  -1.13562659
 H   3.96423090   1.40600514  -0.40984815
 H  -1.69057637   4.03677375  -2.12792003
 H  -3.83480687   4.31085349  -0.88954083
 H  -4.47102368   2.62541419   0.81881356
 H  -4.07960738   0.70900017   2.16780114
 H  -2.51352769  -1.00690490   3.03992274
 H  -0.38740852  -1.74363260   2.98619258
 H   2.36819466   2.71244455   0.47907334
 H  -0.05820398   2.70894448  -0.79699680
 H  -0.31141241  -2.59962847   0.34874383
 38
 Energy -920.7221684515 Gradient 0.00110046  HoF 366.65 kcal
 C  -1.02720967   2.21366968  -1.05682716
 C  -1.38822312   1.27278902   0.05216236
 C  -0.52504501   0.26112376   0.50496959
 C   0.82973843  -0.04739154  -0.06962516
 C   1.15850630  -1.32965473  -0.54303899
 C   0.14603331  -2.43033295  -0.65172134
 C   0.61324306  -3.75417499  -1.10762600
 C   1.92899495  -4.01105483  -1.37637112
 C   2.85824605  -2.95263300  -1.28751348
 C   2.51267411  -1.64304450  -0.91038172
 C   3.51630502  -0.63602980  -0.85493090
 C   3.19499110   0.62757422  -0.43478337
 C   1.87438064   0.92056659  -0.02011050
 C  -1.97637092   3.29798507  -1.37537904
 C  -3.15744661   3.46054315  -0.70429521
 C  -3.50094441   2.52748673   0.29565137
 C  -2.66583214   1.46702113   0.68772028
 C  -3.07631386   0.61385747   1.74897974
 C  -2.21832084  -0.33893390   2.22990844
 C  -0.93763713  -0.48455406   1.65124130
 O  -0.05265618  -1.35579312   2.16448327
 O   1.56300469   2.13802335   0.45593500
 H  -0.77857874   1.66340895  -1.98981365
 H  -0.72406983  -2.11581949  -1.26481158
 H  -0.13899394  -4.54468759  -1.19786202
 H   2.26271499  -5.00651948  -1.67682833
 H   3.90856307  -3.15603617  -1.52515188
 H   4.54303732  -0.87660821  -1.14291899
 H   3.96123766   1.40791502  -0.38753149
 H  -1.69230525   3.98949482  -2.17543501
 H  -3.83761539   4.28070799  -0.94349190
 H  -4.46295370   2.63749093   0.80879122
 H  -4.06456499   0.74716973   2.19694698
 H  -2.50672932  -0.97278766   3.07450002
 H  -0.39230862  -1.74634708   2.99828621
 H   2.36180517   2.70528450   0.51740953
 H  -0.05979136   2.70150068  -0.80024542
 H  -0.30340151  -2.60669158   0.34979228
 38
 Energy -920.7229334114 Gradient 0.00100595  HoF 366.17 kcal
 C  -1.02150934   2.19310882  -1.06464196
 C  -1.38499332   1.26762409   0.05620350
 C  -0.52487901   0.25777576   0.51678792
 C   0.82906136  -0.05100829  -0.05813731
 C   1.15716229  -1.32862820  -0.54217418
 C   0.14545963  -2.42962556  -0.65172765
 C   0.61067633  -3.74732781  -1.12708512
 C   1.92437511  -3.99853045  -1.41114606
 C   2.85376848  -2.94066679  -1.31550012
 C   2.50986588  -1.63636197  -0.91920841
 C   3.51293876  -0.62904495  -0.85588907
 C   3.19287041   0.62953106  -0.41976003
 C   1.87258772   0.91762013  -0.00049553
 C  -1.97570294   3.26540575  -1.40777924
 C  -3.15724698   3.43718742  -0.73985895
 C  -3.49561741   2.52709951   0.28307308
 C  -2.65927286   1.47469404   0.69364561
 C  -3.06604409   0.63908807   1.77037794
 C  -2.21232580  -0.31588419   2.25508069
 C  -0.93786126  -0.48014674   1.66729146
 O  -0.05928213  -1.36049834   2.17568100
 O   1.55859550   2.12993123   0.48644601
 H  -0.75739127   1.63110148  -1.98592749
 H  -0.73300321  -2.11074412  -1.25041070
 H  -0.14073737  -4.53840575  -1.21922237
 H   2.25666193  -4.98967955  -1.72701143
 H   3.90248737  -3.14045228  -1.56303846
 H   4.53793457  -0.86831531  -1.15132421
 H   3.95907187   1.40944517  -0.36556883
 H  -1.69399145   3.94171828  -2.22152764
 H  -3.84082250   4.24919430  -0.99663311
 H  -4.45542797   2.64848621   0.79779584
 H  -4.04972556   0.78502325   2.22445637
 H  -2.50015898  -0.93875580   3.10795386
 H  -0.39852123  -1.74834347   3.01092995
 H   2.35586416   2.69874466   0.55251438
 H  -0.06140705   2.69415550  -0.80442728
 H  -0.29091468  -2.61616770   0.35423698
 38
 Energy -920.7236206333 Gradient 0.00090891  HoF 365.74 kcal
 C  -1.01588125   2.17251922  -1.07237493
 C  -1.38158197   1.26253269   0.06018255
 C  -0.52430921   0.25489182   0.52900360
 C   0.82891418  -0.05455342  -0.04595238
 C   1.15589735  -1.32764486  -0.54041331
 C   0.14507509  -2.42915466  -0.64999303
 C   0.60743724  -3.73988721  -1.14695285
 C   1.91865387  -3.98503962  -1.44757121
 C   2.84858962  -2.92826959  -1.34414888
 C   2.50698390  -1.62984866  -0.92751757
 C   3.50978734  -0.62269543  -0.85646758
 C   3.19140831   0.63092894  -0.40460531
 C   1.87157165   0.91450487   0.01900284
 C  -1.97502740   3.23249402  -1.43927930
 C  -3.15716631   3.41309898  -0.77477374
 C  -3.49051268   2.52602186   0.27010477
 C  -2.65281882   1.48202412   0.69887654
 C  -3.05609329   0.66388862   1.79045369
 C  -2.20657428  -0.29288540   2.27940556
 C  -0.93812974  -0.47529309   1.68355540
 O  -0.06618042  -1.36433517   2.18790419
 O   1.55512253   2.12207084   0.51567193
 H  -0.73753251   1.59887821  -1.98183806
 H  -0.74302265  -2.10563993  -1.23141817
 H  -0.14334017  -4.53128469  -1.24127209
 H   2.24895059  -4.97134659  -1.78032461
 H   3.89548381  -3.12446112  -1.60209675
 H   4.53350618  -0.85869029  -1.15884065
 H   3.95775690   1.41022247  -0.34352397
 H  -1.69573100   3.89357196  -2.26624665
 H  -3.84419207   4.21652911  -1.04872919
 H  -4.44830685   2.65846975   0.78584857
 H  -4.03539406   0.82216132   2.24985892
 H  -2.49401764  -0.90482145   3.14031014
 H  -0.40561407  -1.74980470   3.02420078
 H   2.35108243   2.69225864   0.58570634
 H  -0.06287322   2.68640748  -0.80973293
 H  -0.27596269  -2.62701779   0.36080596
 38
 Energy -920.7242359388 Gradient 0.00081674  HoF 365.35 kcal
 C  -1.01040140   2.15187181  -1.08004216
 C  -1.37804035   1.25739832   0.06403566
 C  -0.52356379   0.25216579   0.54131981
 C   0.82906880  -0.05803442  -0.03336552
 C   1.15505173  -1.32669600  -0.53781206
 C   0.14510988  -2.42879182  -0.64663026
 C   0.60348579  -3.73179132  -1.16704795
 C   1.91174034  -3.97069281  -1.48543561
 C   2.84280123  -2.91563860  -1.37354917
 C   2.50429941  -1.62357178  -0.93551533
 C   3.50691635  -0.61670990  -0.85661258
 C   3.19015086   0.63171079  -0.38918927
 C   1.87084158   0.91143555   0.03838262
 C  -1.97431488   3.19929078  -1.46988915
 C  -3.15713680   3.38827169  -0.80899842
 C  -3.48571760   2.52405039   0.25666444
 C  -2.64657404   1.48883297   0.70332172
 C  -3.04655103   0.68794834   1.80898770
 C  -2.20107067  -0.27011203   2.30287891
 C  -0.93838900  -0.47003396   1.70003713
 O  -0.07268765  -1.36661315   2.20137156
 O   1.55239142   2.11461666   0.54384710
 H  -0.71908858   1.56669692  -1.97768530
 H  -0.75406154  -2.10050788  -1.20783183
 H  -0.14692170  -4.52327716  -1.26354976
 H   2.23923998  -4.95162135  -1.83630576
 H   3.88766770  -3.10790473  -1.64238104
 H   4.52968086  -0.84848541  -1.16548642
 H   3.95689513   1.41001182  -0.32160003
 H  -1.69726038   3.84532591  -2.30940175
 H  -3.84754657   4.18295137  -1.09953748
 H  -4.44172868   2.66715236   0.77290248
 H  -4.02172448   0.85809311   2.27292795
 H  -2.48817280  -0.87097462   3.17162944
 H  -0.41202835  -1.74950880   3.03888661
 H   2.34743591   2.68530708   0.61933804
 H  -0.06405237   2.67803833  -0.81641477
 H  -0.25764662  -2.63941559   0.36968574
 38
 Energy -920.7247867075 Gradient 0.00072619  HoF 365.00 kcal
 C  -1.00494970   2.13111841  -1.08758935
 C  -1.37445425   1.25206661   0.06769033
 C  -0.52244889   0.24978195   0.55379250
 C   0.82967787  -0.06140362  -0.02033874
 C   1.15428543  -1.32575063  -0.53443835
 C   0.14511700  -2.42831631  -0.64248789
 C   0.59883324  -3.72305173  -1.18712663
 C   1.90363680  -3.95535849  -1.52423532
 C   2.83619813  -2.90247522  -1.40339904
 C   2.50146041  -1.61733830  -0.94301728
 C   3.50423566  -0.61117776  -0.85647698
 C   3.18956167   0.63215112  -0.37388748
 C   1.87079978   0.90822233   0.05771295
 C  -1.97354536   3.16578530  -1.49953043
 C  -3.15721181   3.36266606  -0.84255980
 C  -3.48133674   2.52100612   0.24265577
 C  -2.64060358   1.49492868   0.70690033
 C  -3.03738582   0.71125746   1.82614105
 C  -2.19561867  -0.24741355   2.32557904
 C  -0.93833535  -0.46410892   1.71672321
 O  -0.07903754  -1.36777445   2.21593092
 O   1.55067493   2.10715826   0.57160160
 H  -0.70130266   1.53498675  -1.97351423
 H  -0.76454211  -2.09531515  -1.18326138
 H  -0.15139536  -4.51441043  -1.28583799
 H   2.22781914  -4.93040693  -1.89412408
 H   3.87874667  -3.09102030  -1.68363778
 H   4.52563562  -0.83963119  -1.17224918
 H   3.95684269   1.40934185  -0.29999828
 H  -1.69861763   3.79689184  -2.35098294
 H  -3.85095650   4.14833370  -1.14921993
 H  -4.43588720   2.67423746   0.75870057
 H  -4.00873832   0.89282277   2.29373107
 H  -2.48242438  -0.83744301   3.20183744
 H  -0.41756338  -1.74562096   3.05608696
 H   2.34445157   2.67925393   0.64967780
 H  -0.06533292   2.66949303  -0.82351058
 H  -0.23958969  -2.65197140   0.37851267
 38
 Energy -920.7252566796 Gradient 0.00063892  HoF 364.71 kcal
 C  -0.99948081   2.11035910  -1.09488008
 C  -1.37064206   1.24664757   0.07129423
 C  -0.52088530   0.24781166   0.56665427
 C   0.83079526  -0.06463035  -0.00675415
 C   1.15362643  -1.32462371  -0.53075854
 C   0.14480118  -2.42731347  -0.63851803
 C   0.59322502  -3.71355696  -1.20726646
 C   1.89418164  -3.93915031  -1.56341683
 C   2.82874680  -2.88893315  -1.43358377
 C   2.49853067  -1.61113818  -0.95045584
 C   3.50176613  -0.60600504  -0.85627175
 C   3.18954747   0.63205454  -0.35848941
 C   1.87148908   0.90490942   0.07722221
 C  -1.97272826   3.13198891  -1.52824327
 C  -3.15740819   3.33622275  -0.87547532
 C  -3.47738585   2.51681150   0.22817570
 C  -2.63485903   1.50031576   0.70965381
 C  -3.02861611   0.73359523   1.84182084
 C  -2.19029090  -0.22505429   2.34746863
 C  -0.93800815  -0.45768082   1.73383629
 O  -0.08482361  -1.36761114   2.23159508
 O   1.55001094   2.09977683   0.59905117
 H  -0.68410732   1.50371924  -1.96922049
 H  -0.77431273  -2.08924987  -1.15965494
 H  -0.15701759  -4.50462469  -1.30813710
 H   2.21445044  -4.90797193  -1.95255400
 H   3.86874528  -3.07378065  -1.72552900
 H   4.52187722  -0.83078548  -1.17886202
 H   3.95753764   1.40792756  -0.27849120
 H  -1.69978161   3.74837348  -2.39103259
 H  -3.85448002   4.11264475  -1.19778767
 H  -4.43075211   2.67965396   0.74348711
 H  -3.99652465   0.92583717   2.31232909
 H  -2.47695364  -0.80419333   3.23097988
 H  -0.42376540  -1.74229725   3.07299860
 H   2.34291160   2.67248799   0.68104142
 H  -0.06645679   2.66078036  -0.83137652
 H  -0.22293783  -2.66397378   0.38624974
 38
 Energy -920.725655445 Gradient 0.00055353  HoF 364.46 kcal
 C  -0.99405037   2.08952499  -1.10204365
 C  -1.36682265   1.24099191   0.07467342
 C  -0.51912274   0.24601784   0.57955828
 C   0.83212085  -0.06778275   0.00696636
 C   1.15291017  -1.32326265  -0.52704581
 C   0.14417314  -2.42577544  -0.63509661
 C   0.58695651  -3.70327289  -1.22769277
 C   1.88377629  -3.92193672  -1.60280491
 C   2.82070042  -2.87476006  -1.46375414
 C   2.49551481  -1.60470979  -0.95769345
 C   3.49959909  -0.60095363  -0.85549090
 C   3.18990539   0.63186747  -0.34283469
 C   1.87259246   0.90128479   0.09682779
 C  -1.97184187   3.09800637  -1.55592608
 C  -3.15786080   3.30877040  -0.90780773
 C  -3.47398192   2.51111004   0.21307772
 C  -2.62949274   1.50463393   0.71157955
 C  -3.02042515   0.75452053   1.85597310
 C  -2.18503577  -0.20325355   2.36855578
 C  -0.93721563  -0.45077499   1.75119361
 O  -0.08922513  -1.36536305   2.24860002
 O   1.55000889   2.09216400   0.62662094
 H  -0.66825599   1.47260385  -1.96500052
 H  -0.78328246  -2.08283791  -1.13773143
 H  -0.16344368  -4.49386829  -1.33090779
 H   2.19978105  -4.88419866  -2.01126638
 H   3.85801905  -3.05589602  -1.76732481
 H   4.51821342  -0.82260418  -1.18489854
 H   3.95866910   1.40629379  -0.25669429
 H  -1.70067128   3.70013506  -2.42927076
 H  -3.85827376   4.07569204  -1.24528964
 H  -4.42648875   2.68257184   0.72714201
 H  -3.98532121   0.95675693   2.32851014
 H  -2.47154510  -0.77163189   3.25908029
 H  -0.42741089  -1.73528198   3.09243130
 H   2.34226420   2.66517823   0.71265160
 H  -0.06719101   2.65128494  -0.84005921
 H  -0.20811774  -2.67518209   0.39237949
 38
 Energy -920.7260168474 Gradient 0.00046744  HoF 364.23 kcal
 C  -0.98877153   2.06874422  -1.10909812
 C  -1.36301467   1.23508878   0.07774622
 C  -0.51683465   0.24477488   0.59245535
 C   0.83418495  -0.07036389   0.02102269
 C   1.15215378  -1.32145973  -0.52309739
 C   0.14284613  -2.42323349  -0.63223915
 C   0.57937952  -3.69195648  -1.24826521
 C   1.87181522  -3.90409478  -1.64181889
 C   2.81156916  -2.86049205  -1.49369105
 C   2.49209839  -1.59846590  -0.96489618
 C   3.49736423  -0.59671492  -0.85502424
 C   3.19126907   0.63057189  -0.32703770
 C   1.87484526   0.89798790   0.11687009
 C  -1.97103020   3.06398843  -1.58267594
 C  -3.15863241   3.28038275  -0.93951624
 C  -3.47135286   2.50370719   0.19730657
 C  -2.62472577   1.50765521   0.71246211
 C  -3.01298087   0.77366929   1.86836137
 C  -2.17981241  -0.18212276   2.38861497
 C  -0.93574231  -0.44304953   1.76871614
 O  -0.09210280  -1.36069407   2.26715754
 O   1.55172472   2.08468167   0.65476181
 H  -0.65340224   1.44172603  -1.96080498
 H  -0.79177350  -2.07471394  -1.11736855
 H  -0.17156586  -4.48169081  -1.35402503
 H   2.18299375  -4.85964229  -2.06930550
 H   3.84603143  -3.03811799  -1.80886198
 H   4.51444713  -0.81526190  -1.19123581
 H   3.96143523   1.40289435  -0.23477905
 H  -1.70149539   3.65227139  -2.46588015
 H  -3.86241983   4.03759897  -1.29159343
 H  -4.42350415   2.68319739   0.70931197
 H  -3.97542354   0.98485286   2.34200553
 H  -2.46602795  -0.73980917   3.28594592
 H  -0.43019348  -1.72626811   3.11292622
 H   2.34295351   2.65889057   0.74202271
 H  -0.06774930   2.64133797  -0.84953352
 H  -0.19545678  -2.68565074   0.39699275
 38
 Energy -920.7262960602 Gradient 0.00039162  HoF 364.06 kcal
 C  -0.98329229   2.04863771  -1.11568808
 C  -1.35899266   1.22931698   0.08066310
 C  -0.51379193   0.24442918   0.60560175
 C   0.83687823  -0.07235709   0.03519602
 C   1.15109948  -1.31904801  -0.51932041
 C   0.14053603  -2.41948043  -0.62939347
 C   0.56962689  -3.67930333  -1.26886447
 C   1.85742669  -3.88567204  -1.68022233
 C   2.80085800  -2.84645358  -1.52318589
 C   2.48813256  -1.59244078  -0.97216850
 C   3.49538385  -0.59345594  -0.85464799
 C   3.19373262   0.62839118  -0.31136825
 C   1.87845794   0.89436873   0.13696054
 C  -1.97021204   3.03015625  -1.60837430
 C  -3.15982231   3.25105104  -0.97065055
 C  -3.46963004   2.49440065   0.18072312
 C  -2.62049917   1.50933675   0.71223443
 C  -3.00634632   0.79070295   1.87871559
 C  -2.17459324  -0.16190140   2.40742229
 C  -0.93333320  -0.43443158   1.78647749
 O  -0.09304333  -1.35358550   2.28697188
 O   1.55576103   2.07714324   0.68299006
 H  -0.63782513   1.41237016  -1.95616599
 H  -0.80133104  -2.06520600  -1.09571810
 H  -0.18249353  -4.46751963  -1.37740465
 H   2.16294995  -4.83450471  -2.12635055
 H   3.83229075  -3.02120425  -1.84967998
 H   4.51060586  -0.80975394  -1.19786593
 H   3.96579928   1.39806762  -0.21316198
 H  -1.70214536   3.60528051  -2.50064604
 H  -3.86707210   3.99825607  -1.33691079
 H  -4.42203441   2.68061098   0.68987812
 H  -3.96707514   1.00950084   2.35240840
 H  -2.46060223  -0.70920682   3.31118530
 H  -0.43144203  -1.71556814   3.13417422
 H   2.34697499   2.65078618   0.77403526
 H  -0.06852155   2.63231404  -0.85815939
 H  -0.18253425  -2.69519838   0.40152667
 38
 Energy -920.7265304231 Gradient 0.00032009  HoF 363.91 kcal
 C  -0.97809655   2.02919608  -1.12152523
 C  -1.35496091   1.22369419   0.08400338
 C  -0.50972192   0.24519833   0.61886485
 C   0.84035627  -0.07358600   0.04926284
 C   1.14999231  -1.31593369  -0.51564280
 C   0.13716155  -2.41402077  -0.62777579
 C   0.55816934  -3.66512942  -1.28974098
 C   1.84121879  -3.86642021  -1.71798157
 C   2.78911430  -2.83238700  -1.55185590
 C   2.48404770  -1.58645383  -0.97908168
 C   3.49394015  -0.59090735  -0.85380897
 C   3.19733174   0.62566404  -0.29581731
 C   1.88337514   0.89078688   0.15699750
 C  -1.96967247   2.99682700  -1.63248426
 C  -3.16203373   3.22039731  -1.00105458
 C  -3.46947789   2.48226945   0.16324902
 C  -2.61730337   1.50896369   0.71094468
 C  -3.00073579   0.80487192   1.88723103
 C  -2.16903623  -0.14281661   2.42516238
 C  -0.92956565  -0.42490290   1.80434749
 O  -0.09179876  -1.34430761   2.30771224
 O   1.56162729   2.06957896   0.71133577
 H  -0.62397623   1.38396501  -1.95135901
 H  -0.81018298  -2.05333959  -1.07772783
 H  -0.19566234  -4.45126489  -1.40142214
 H   2.14049088  -4.80852890  -2.18226340
 H   3.81744217  -3.00490979  -1.88916480
 H   4.50732567  -0.80536814  -1.20360756
 H   3.97170841   1.39222673  -0.19170968
 H  -1.70273579   3.55971346  -2.53284444
 H  -3.87296861   3.95721202  -1.38101567
 H  -4.42291777   2.67342589   0.66860176
 H  -3.96065315   1.02940620   2.35992031
 H  -2.45457825  -0.68008660   3.33506495
 H  -0.43123421  -1.70332118   3.15578390
 H   2.35263025   2.64324096   0.80402838
 H  -0.06888039   2.62301089  -0.86731654
 H  -0.17361683  -2.70242070   0.40365032
 38
 Energy -920.7266907353 Gradient 0.00024995  HoF 363.81 kcal
 C  -0.97303320   2.01048680  -1.12739114
 C  -1.35098459   1.21764084   0.08604638
 C  -0.50564064   0.24613972   0.63182130
 C   0.84413350  -0.07431062   0.06311434
 C   1.14856234  -1.31212147  -0.51271957
 C   0.13300984  -2.40741716  -0.62696149
 C   0.54553342  -3.65018557  -1.31002752
 C   1.82378793  -3.84690773  -1.75427817
 C   2.77655890  -2.81846015  -1.57958652
 C   2.47956230  -1.58044936  -0.98617105
 C   3.49260710  -0.58899259  -0.85292711
 C   3.20165892   0.62227008  -0.28028387
 C   1.88907225   0.88719478   0.17689334
 C  -1.96961035   2.96400955  -1.65550307
 C  -3.16514927   3.18861214  -1.03068199
 C  -3.47037490   2.46795108   0.14544365
 C  -2.61442609   1.50730253   0.70891442
 C  -2.99561240   0.81690063   1.89419787
 C  -2.16338415  -0.12484820   2.44202447
 C  -0.92503596  -0.41474470   1.82226587
 O  -0.08780411  -1.33179330   2.32987522
 O   1.56893551   2.06201117   0.73971009
 H  -0.60970062   1.35757179  -1.94700816
 H  -0.81883940  -2.04019198  -1.06171005
 H  -0.21036224  -4.43387543  -1.42477363
 H   2.11650193  -4.78243688  -2.23572395
 H   3.80176527  -2.98929398  -1.92708744
 H   4.50404543  -0.80226885  -1.20903159
 H   3.97874853   1.38522302  -0.17016495
 H  -1.70373114   3.51580812  -2.56299958
 H  -3.88003359   3.91461281  -1.42381621
 H  -4.42536636   2.66268473   0.64651751
 H  -3.95527286   1.04618567   2.36514394
 H  -2.44842206  -0.65232629   3.35778490
 H  -0.42653382  -1.68682671   3.17988045
 H   2.35992322   2.63528196   0.83473389
 H  -0.06975402   2.61450154  -0.87582770
 H  -0.16694508  -2.70779271   0.40437639
 38
 Energy -920.7268252536 Gradient 0.00018677  HoF 363.72 kcal
 C  -0.96816683   1.99265921  -1.13272563
 C  -1.34724110   1.21152915   0.08802640
 C  -0.50107479   0.24772316   0.64439516
 C   0.84831664  -0.07456021   0.07668129
 C   1.14709351  -1.30806199  -0.50963711
 C   0.12758858  -2.39928040  -0.62809717
 C   0.53133420  -3.63389251  -1.33136472
 C   1.80523118  -3.82726645  -1.78921059
 C   2.76351375  -2.80519213  -1.60552731
 C   2.47505085  -1.57496646  -0.99246343
 C   3.49164651  -0.58804795  -0.85159387
 C   3.20658718   0.61808513  -0.26505679
 C   1.89559847   0.88344668   0.19663316
 C  -1.96971983   2.93190964  -1.67734811
 C  -3.16881088   3.15631258  -1.05949483
 C  -3.47216856   2.45200927   0.12731936
 C  -2.61236023   1.50417260   0.70597791
 C  -2.99131812   0.82692816   1.89971511
 C  -2.15754850  -0.10758963   2.45784621
 C  -0.91949586  -0.40374230   1.84009754
 O  -0.08187761  -1.31712979   2.35264371
 O   1.57786556   2.05424158   0.76828186
 H  -0.59557737   1.33286590  -1.94248158
 H  -0.82714120  -2.02436281  -1.04970211
 H  -0.22727138  -4.41433926  -1.45021719
 H   2.09114219  -4.75643222  -2.28681820
 H   3.78574028  -2.97503603  -1.96219209
 H   4.50118207  -0.80048023  -1.21361408
 H   3.98665675   1.37714029  -0.14927300
 H  -1.70463030   3.47347054  -2.59120997
 H  -3.88764954   3.87141600  -1.46522402
 H  -4.42900296   2.64938987   0.62380333
 H  -3.95137226   1.05957207   2.36824381
 H  -2.44189492  -0.62543849   3.37929240
 H  -0.41972457  -1.66782865   3.20480796
 H   2.36935966   2.62635411   0.86598545
 H  -0.07093169   2.60660387  -0.88346984
 H  -0.16409878  -2.71145087   0.40217654
 38
 Energy -920.7269141612 Gradient 0.00013281  HoF 363.67 kcal
 C  -0.96411812   1.97606515  -1.13788244
 C  -1.34365524   1.20600366   0.08981429
 C  -0.49588041   0.25049574   0.65638689
 C   0.85306140  -0.07404750   0.08961021
 C   1.14528183  -1.30321026  -0.50748713
 C   0.12077049  -2.38915691  -0.63170641
 C   0.51538130  -3.61591993  -1.35412254
 C   1.78550997  -3.80756525  -1.82283493
 C   2.75012051  -2.79299838  -1.62909648
 C   2.47053446  -1.57018364  -0.99775683
 C   3.49162781  -0.58904737  -0.84822344
 C   3.21319103   0.61225827  -0.24848613
 C   1.90362369   0.87935224   0.21649813
 C  -1.97079352   2.90108095  -1.69777120
 C  -3.17365656   3.12384793  -1.08690140
 C  -3.47538171   2.43416402   0.10918940
 C  -2.61115683   1.49965746   0.70235093
 C  -2.98790192   0.83445996   1.90368560
 C  -2.15154783  -0.09156805   2.47230371
 C  -0.91304902  -0.39199568   1.85718137
 O  -0.07396115  -1.30028600   2.37538781
 O   1.58894232   2.04650843   0.79640141
 H  -0.58305582   1.30986205  -1.93831226
 H  -0.83557268  -2.00566374  -1.04160545
 H  -0.24676245  -4.39204035  -1.47846650
 H   2.06437674  -4.73067461  -2.33550602
 H   3.76974943  -2.96304863  -1.99300439
 H   4.49939919  -0.80189051  -1.21491034
 H   3.99689240   1.36658103  -0.12651449
 H  -1.70651304   3.43342221  -2.61725806
 H  -3.89659903   3.82794072  -1.50443163
 H  -4.43466024   2.63236559   0.60061921
 H  -3.94897153   1.06894251   2.36922962
 H  -2.43490487  -0.60039000   3.39905700
 H  -0.41106733  -1.64667023   3.22959846
 H   2.38150149   2.61658499   0.89722469
 H  -0.07263868   2.59968968  -0.89195617
 H  -0.16480483  -2.71330204   0.39662530
 38
 Energy -920.7269562665 Gradient 0.00008421  HoF 363.64 kcal
 C  -0.96152538   1.96024988  -1.14355019
 C  -1.34087859   1.20032705   0.09064320
 C  -0.49082550   0.25369080   0.66710640
 C   0.85768843  -0.07309876   0.10119535
 C   1.14320502  -1.29766762  -0.50705914
 C   0.11313396  -2.37763482  -0.63867482
 C   0.49963093  -3.59746446  -1.37747793
 C   1.76662907  -3.78814167  -1.85467996
 C   2.73749534  -2.78121600  -1.65083007
 C   2.46630249  -1.56544860  -1.00285856
 C   3.49228720  -0.59083853  -0.84328964
 C   3.22046459   0.60543676  -0.23036711
 C   1.91201092   0.87470559   0.23684200
 C  -1.97336892   2.87154207  -1.71706174
 C  -3.17988754   3.09162563  -1.11268519
 C  -3.47979069   2.41516258   0.09168866
 C  -2.61081211   1.49400360   0.69819957
 C  -2.98497349   0.84010933   1.90666983
 C  -2.14513378  -0.07642652   2.48569645
 C  -0.90568461  -0.37943858   1.87349032
 O  -0.06366624  -1.28086813   2.39790942
 O   1.60078975   2.03758102   0.82628719
 H  -0.57291692   1.28849992  -1.93560575
 H  -0.84305228  -1.98563261  -1.04080458
 H  -0.26610464  -4.36905466  -1.50767904
 H   2.03903160  -4.70568734  -2.38065467
 H   3.75502047  -2.95204023  -2.02023989
 H   4.49867960  -0.80457145  -1.21327965
 H   4.00811456   1.35433520  -0.10086449
 H  -1.71013368   3.39569736  -2.64152877
 H  -3.90701332   3.78493944  -1.54088133
 H  -4.44150622   2.61325836   0.57836576
 H  -3.94738047   1.07526295   2.36912971
 H  -2.42704065  -0.57645156   3.41764791
 H  -0.40015189  -1.62395332   3.25369804
 H   2.39455156   2.60533455   0.93084916
 H  -0.07531298   2.59271262  -0.90122010
 H  -0.17032217  -2.71193148   0.38696135
 38
 Energy -920.726968068 Gradient 0.00003679  HoF 363.63 kcal
 C  -0.96308184   1.94175828  -1.15266586
 C  -1.33978304   1.19380411   0.08973924
 C  -0.48599067   0.25759896   0.67629243
 C   0.86215174  -0.07100163   0.11089700
 C   1.14215203  -1.29213626  -0.50548338
 C   0.10761701  -2.36731338  -0.64215205
 C   0.48685656  -3.58098907  -1.39514889
 C   1.75137296  -3.77120843  -1.87886071
 C   2.72772753  -2.77106383  -1.66646824
 C   2.46352761  -1.56094355  -1.00551428
 C   3.49345791  -0.59161245  -0.83842945
 C   3.22695818   0.60098653  -0.21587556
 C   1.91941104   0.87243967   0.25292194
 C  -1.98136938   2.83770596  -1.73934594
 C  -3.19030068   3.05598764  -1.13933875
 C  -3.48631929   2.39426922   0.07441025
 C  -2.61148389   1.48752511   0.69371251
 C  -2.98127848   0.84627816   1.91040189
 C  -2.13670871  -0.05936810   2.49981556
 C  -0.89672531  -0.36467599   1.88959143
 O  -0.05039317  -1.25744647   2.42091360
 O   1.61089840   2.03208105   0.84928864
 H  -0.56698094   1.26373159  -1.93549357
 H  -0.84923927  -1.96828579  -1.03547624
 H  -0.28210301  -4.34848470  -1.53038699
 H   2.01824626  -4.68409575  -2.41567113
 H   3.74356802  -2.94298810  -2.03997659
 H   4.49873724  -0.80632634  -1.21089160
 H   4.01778983   1.34557708  -0.08104519
 H  -1.72093609   3.35216644  -2.67001802
 H  -3.92230314   3.73775351  -1.57765462
 H  -4.44973208   2.59251774   0.55765583
 H  -3.94460282   1.08206113   2.37064720
 H  -2.41577610  -0.54964781   3.43777342
 H  -0.38350568  -1.59380142   3.28068161
 H   2.40569841   2.59766471   0.95744060
 H  -0.08273013   2.58467661  -0.91638550
 H  -0.17208125  -2.71095692   0.38146562
