 36
 Energy -2315.613664606 Gradient 0.00001586
 C  -0.32757279   1.78589982  -2.74904768
 C  -0.80792109   3.09719378  -2.65789760
 C  -0.81253549   3.80020016  -1.43531377
 C  -0.33276296   3.18263596  -0.30172024
 C   0.16852743   1.84238909  -0.36845780
 C   0.16019643   1.13384175  -1.62066229
 C   0.65471432  -0.27078463  -1.71012111
 C   0.71822476   1.24744174   0.76539476
 C   1.35692326  -0.07185774   0.77685845
 C   1.28921134  -0.85581855  -0.50049808
 O   1.75595374  -2.00815512  -0.49971804
Al   1.72310985  -3.39741542  -1.91607821
Cl   2.76077150  -2.34439619  -3.47206404
Cl  -0.41920145  -3.44051327  -2.22687680
Cl   2.61003458  -5.06312686  -0.98681512
 C  -1.79115820   0.24663624   2.29392151
 C  -2.00985124  -0.72080425   1.29678665
 C  -1.42257159  -1.98096913   1.40473979
 C  -0.60602901  -2.27505085   2.50792512
 C  -0.39549631  -1.31320054   3.51109338
 C  -0.99434636  -0.05516398   3.40763616
 H  -0.33677633   1.27201023  -3.71409592
 H  -1.18716212   3.58767444  -3.55880317
 H  -1.18940589   4.82412151  -1.39557717
 H  -0.31617728   3.70613907   0.65818609
 H  -0.16046910  -0.98606657  -1.99683149
 H   1.36885458  -0.41921474  -2.55630964
 H   0.76403413   1.82643747   1.69433018
 H   0.91222895  -0.70508967   1.59176397
 H   2.41343261   0.01291247   1.11199871
 H  -2.29059763   1.21730282   2.22775641
 H  -2.66300385  -0.49137552   0.45029263
 H  -1.59347119  -2.74014714   0.63633415
 H  -0.14556458  -3.26317076   2.59515007
 H   0.22062403  -1.55973908   4.37987788
 H  -0.85770385   0.68378605   4.20180159
 36
 Energy -2315.613659333 Gradient 0.00003090
 C  -0.33265348   1.79699219  -2.74330330
 C  -0.82270563   3.10426033  -2.64657109
 C  -0.83595551   3.80061831  -1.42023549
 C  -0.35442899   3.18066917  -0.28866563
 C   0.15726596   1.84464749  -0.36123272
 C   0.15669425   1.14248411  -1.61702860
 C   0.65859550  -0.25921921  -1.71188149
 C   0.71090873   1.24868173   0.77021709
 C   1.36305623  -0.06441891   0.77495983
 C   1.29195255  -0.84714773  -0.50306787
 O   1.75587837  -2.00061401  -0.50381766
Al   1.71903144  -3.38906188  -1.92020973
Cl   2.77043087  -2.34282224  -3.47041084
Cl  -0.42262539  -3.41961333  -2.24125671
Cl   2.58582547  -5.06142150  -0.98353545
 C  -1.78559968   0.21335302   2.27979849
 C  -1.98612185  -0.76349995   1.28797391
 C  -1.38287382  -2.01499179   1.40753726
 C  -0.56860912  -2.29099834   2.51712581
 C  -0.37647299  -1.32007066   3.51509728
 C  -0.99126983  -0.07082152   3.40011116
 H  -0.33600440   1.28800622  -3.71097175
 H  -1.20315575   3.59679230  -3.54585224
 H  -1.22065854   4.82144162  -1.37603910
 H  -0.34405318   3.69929068   0.67399186
 H  -0.15289107  -0.97688301  -2.00385831
 H   1.37537996  -0.40059341  -2.55677034
 H   0.75174440   1.82353325   1.70191928
 H   0.93603606  -0.70272254   1.59443725
 H   2.42282647   0.03381158   1.09677862
 H  -2.29773817   1.17672534   2.20472385
 H  -2.63773642  -0.54851546   0.43649907
 H  -1.53955666  -2.78102311   0.64289387
 H  -0.09557292  -3.27232701   2.61319849
 H   0.23754020  -1.55299872   4.38908808
 H  -0.86924940   0.67477389   4.19043727
 36
 Energy -2315.613633751 Gradient 0.00006303
 C  -0.32966297   1.80765184  -2.74576045
 C  -0.83057713   3.11062957  -2.64645124
 C  -0.85608861   3.80176498  -1.41740070
 C  -0.37527907   3.18118503  -0.28582749
 C   0.14794518   1.84983737  -0.36113613
 C   0.15882818   1.15248228  -1.61950949
 C   0.66797002  -0.24659689  -1.71606480
 C   0.70284281   1.25475644   0.77035097
 C   1.37135005  -0.05063655   0.77129156
 C   1.29600574  -0.83594572  -0.50505273
 O   1.75393173  -1.99171887  -0.50302300
Al   1.71093985  -3.38533532  -1.91384162
Cl   2.78214798  -2.35516180  -3.46011265
Cl  -0.42908153  -3.39816654  -2.24968800
Cl   2.55092012  -5.06249847  -0.96093145
 C  -1.77557619   0.18604523   2.25343521
 C  -1.95690932  -0.80048279   1.26728639
 C  -1.34134985  -2.04437684   1.40167906
 C  -0.53350454  -2.30299708   2.52001667
 C  -0.36036742  -1.32267515   3.51217563
 C  -0.98800342  -0.08130927   3.38282732
 H  -0.32452241   1.30231119  -3.71533170
 H  -1.21034013   3.60367409  -3.54573709
 H  -1.24945148   4.81918764  -1.37105958
 H  -0.37385040   3.69610862   0.67887207
 H  -0.13954384  -0.96589740  -2.01538563
 H   1.39050030  -0.38260178  -2.55659923
 H   0.73571749   1.82693034   1.70399444
 H   0.96699554  -0.69221490   1.59826933
 H   2.43490095   0.06618855   1.07526913
 H  -2.29851665   1.14266005   2.16732762
 H  -2.60363857  -0.59927667   0.40872104
 H  -1.48332561  -2.81737088   0.64118131
 H  -0.05038571  -3.27823460   2.62723207
 H   0.24866112  -1.54233122   4.39305680
 H  -0.88134883   0.67121348   4.16882101
 36
 Energy -2315.613592842 Gradient 0.00011169
 C  -0.33053411   1.81990378  -2.74387219
 C  -0.84215867   3.11849049  -2.64065839
 C  -0.87732568   3.80393755  -1.40877643
 C  -0.39478621   3.18233267  -0.27839887
 C   0.13974126   1.85587020  -0.35791936
 C   0.15944408   1.16370965  -1.61890117
 C   0.67552569  -0.23300118  -1.71856888
 C   0.69749715   1.26113306   0.77265004
 C   1.38397764  -0.03552399   0.76764609
 C   1.30273915  -0.82300209  -0.50715089
 O   1.75663932  -1.98019445  -0.50352744
Al   1.70347456  -3.38229436  -1.90458849
Cl   2.78393053  -2.37302777  -3.45678955
Cl  -0.43636627  -3.38176303  -2.24561444
Cl   2.52251574  -5.05820440  -0.93087023
 C  -1.75653876   0.16344907   2.22097541
 C  -1.92189650  -0.82587017   1.23443281
 C  -1.30231992  -2.06659977   1.37825385
 C  -0.50583901  -2.31928723   2.50591261
 C  -0.34847120  -1.33652765   3.49821040
 C  -0.98096356  -0.09864692   3.36007474
 H  -0.31897703   1.31859359  -3.71548498
 H  -1.22316206   3.61223720  -3.53902783
 H  -1.27924863   4.81785766  -1.35916903
 H  -0.40024810   3.69321455   0.68844220
 H  -0.12906359  -0.95421179  -2.02124153
 H   1.40042334  -0.36359773  -2.55743754
 H   0.72432291   1.83037928   1.70822773
 H   1.00466205  -0.68089737   1.60194956
 H   2.45109384   0.10126276   1.05146235
 H  -2.28454732   1.11663987   2.12817997
 H  -2.55988269  -0.62941699   0.36822241
 H  -1.43202756  -2.84118239   0.61722505
 H  -0.01874831  -3.29179463   2.61973594
 H   0.25167030  -1.55175670   4.38625679
 H  -0.88731447   0.65536353   4.14630340
 36
 Energy -2315.61350282 Gradient 0.00018935
 C  -0.33165711   1.83449307  -2.73818571
 C  -0.85284403   3.12895675  -2.62936748
 C  -0.89690296   3.80689230  -1.39383349
 C  -0.41285850   3.18225612  -0.26558904
 C   0.13194487   1.86067701  -0.35124365
 C   0.15948998   1.17537426  -1.61548052
 C   0.68079901  -0.21972033  -1.71994237
 C   0.69161032   1.26412427   0.77806426
 C   1.39912435  -0.02214347   0.76416672
 C   1.30923094  -0.81124641  -0.50941013
 O   1.75947346  -1.96951077  -0.50568872
Al   1.69571531  -3.38192400  -1.89555888
Cl   2.77852511  -2.39262971  -3.45734465
Cl  -0.44418320  -3.37525274  -2.23593500
Cl   2.50492081  -5.04956592  -0.89860791
 C  -1.72637204   0.15177320   2.17955267
 C  -1.87926303  -0.83794325   1.19076331
 C  -1.26841875  -2.08140820   1.34640445
 C  -0.49274685  -2.33670785   2.48765333
 C  -0.34807908  -1.35431115   3.48209354
 C  -0.97265283  -0.11391873   3.33282065
 H  -0.31434721   1.33855715  -3.71247480
 H  -1.23474943   3.62491293  -3.52612070
 H  -1.30650202   4.81749550  -1.33947152
 H  -0.42447288   3.68776509   0.70403409
 H  -0.12214683  -0.94152033  -2.02460736
 H   1.40654918  -0.34516093  -2.55833733
 H   0.71282194   1.82905446   1.71629085
 H   1.05128097  -0.67190025   1.60655167
 H   2.47007929   0.13890526   1.02135299
 H  -2.25096614   1.10598805   2.07863778
 H  -2.50129637  -0.63929091   0.31346435
 H  -1.38828904  -2.85542747   0.58324546
 H  -0.01163835  -3.31114085   2.60996897
 H   0.23539543  -1.57185213   4.38059563
 H  -0.88989716   0.63968551   4.12068663
 36
 Energy -2315.613360418 Gradient 0.00030730
 C  -0.32982744   1.85103654  -2.73164635
 C  -0.86101021   3.14103289  -2.61637222
 C  -0.91646016   3.80925377  -1.37630361
 C  -0.43237074   3.18004644  -0.25035150
 C   0.12327487   1.86392927  -0.34313615
 C   0.16043560   1.18733603  -1.61126511
 C   0.68639330  -0.20652057  -1.72169134
 C   0.68330357   1.26387578   0.78516788
 C   1.41600849  -0.00962851   0.75987377
 C   1.31385513  -0.80132236  -0.51163604
 O   1.75787090  -1.96154308  -0.50713578
Al   1.68749933  -3.38316532  -1.88654666
Cl   2.76844849  -2.40776098  -3.45740475
Cl  -0.45222963  -3.37736196  -2.22469074
Cl   2.49670311  -5.04002818  -0.87078348
 C  -1.68474200   0.14932696   2.13550727
 C  -1.83283318  -0.84032528   1.14501266
 C  -1.24379682  -2.09222134   1.31459885
 C  -0.49440974  -2.35650428   2.47094635
 C  -0.35401456  -1.37476803   3.46645018
 C  -0.95785801  -0.12614093   3.30421821
 H  -0.30504172   1.36195492  -3.70924185
 H  -1.24229189   3.64047472  -3.51143234
 H  -1.33425178   4.81617642  -1.31626422
 H  -0.45176537   3.67889564   0.72261544
 H  -0.11409352  -0.92765036  -2.03220414
 H   1.41595838  -0.32521100  -2.55742168
 H   0.69912752   1.82382368   1.72626155
 H   1.10880716  -0.66336821   1.61196498
 H   2.49052218   0.18207363   0.98111992
 H  -2.19817184   1.10857512   2.02586133
 H  -2.43502561  -0.63425011   0.25561085
 H  -1.36001898  -2.86544699   0.55016941
 H  -0.02976221  -3.33753029   2.60360836
 H   0.20861558  -1.59948511   4.37637712
 H  -0.87999451   0.62702291   4.09301982
 36
 Energy -2315.613116134 Gradient 0.00046820
 C  -0.32406318   1.86869654  -2.72634064
 C  -0.86600805   3.15372639  -2.60449918
 C  -0.93674933   3.81019414  -1.35928782
 C  -0.45455916   3.17536048  -0.23532660
 C   0.11320344   1.86561839  -0.33550830
 C   0.16247074   1.19904791  -1.60778857
 C   0.69216141  -0.19403851  -1.72404616
 C   0.67311311   1.26151400   0.79220700
 C   1.43563810   0.00377004   0.75359533
 C   1.31783948  -0.79256534  -0.51419764
 O   1.75375204  -1.95534601  -0.50782601
Al   1.67917996  -3.38525287  -1.87831336
Cl   2.75799290  -2.41753840  -3.45497785
Cl  -0.46035411  -3.38447509  -2.21188083
Cl   2.49406857  -5.03187415  -0.84960321
 C  -1.63309417   0.15346622   2.09015984
 C  -1.78612340  -0.83828474   1.10136414
 C  -1.23118490  -2.10286367   1.28882355
 C  -0.51153478  -2.37872917   2.46087147
 C  -0.36538887  -1.39549996   3.45389244
 C  -0.93551123  -0.13402197   3.27464823
 H  -0.28910226   1.38772824  -3.70766156
 H  -1.24431665   3.65775554  -3.49821874
 H  -1.36370260   4.81290108  -1.29329742
 H  -0.48407531   3.66631940   0.74140167
 H  -0.10626920  -0.91350012  -2.04090370
 H   1.42604509  -0.30674220  -2.55660459
 H   0.68470024   1.81699471   1.73570396
 H   1.17851031  -0.65228135   1.61689679
 H   2.51200739   0.23261220   0.92912532
 H  -2.12883313   1.12064075   1.97027719
 H  -2.36633734  -0.62273926   0.19963401
 H  -1.35084035  -2.87665023   0.52561565
 H  -0.07377151  -3.37008543   2.60713533
 H   0.17386738  -1.62924139   4.37556470
 H  -0.85529716   0.62077773   4.06167773
 36
 Energy -2315.612733725 Gradient 0.00068967
 C  -0.31523360   1.88612989  -2.72204619
 C  -0.86617382   3.16685771  -2.59462225
 C  -0.95625385   3.80984729  -1.34405211
 C  -0.48039450   3.16771389  -0.22109527
 C   0.09912931   1.86452190  -0.32800980
 C   0.16270856   1.20880312  -1.60425610
 C   0.69510917  -0.18402223  -1.72576080
 C   0.65965380   1.25660409   0.79949460
 C   1.45683723   0.01845244   0.74538085
 C   1.32082847  -0.78499708  -0.51651715
 O   1.74890182  -1.95025523  -0.50723732
Al   1.67230907  -3.38692340  -1.87069440
Cl   2.74955107  -2.42287762  -3.45048620
Cl  -0.46693897  -3.39328373  -2.19957240
Cl   2.49378876  -5.02632611  -0.83500876
 C  -1.57543278   0.16117630   2.04440456
 C  -1.74086816  -0.83561086   1.06128135
 C  -1.22856771  -2.11426445   1.27053833
 C  -0.53983843  -2.40047379   2.45829360
 C  -0.37907032  -1.41260630   3.44426390
 C  -0.90702519  -0.13681554   3.24431523
 H  -0.26713775   1.41419842  -3.70719782
 H  -1.23706206   3.67719483  -3.48782234
 H  -1.39147984   4.80861476  -1.27256793
 H  -0.52248088   3.65021091   0.75945229
 H  -0.10175441  -0.90192238  -2.04741380
 H   1.43228764  -0.29183486  -2.55587354
 H   0.67004836   1.80938112   1.74418820
 H   1.25792036  -0.63813351   1.61990891
 H   2.53126810   0.29017605   0.86781077
 H  -2.05164496   1.13650183   1.91355993
 H  -2.29852281  -0.61141091   0.14750856
 H  -1.35723677  -2.89067985   0.51162861
 H  -0.13564150  -3.40333776   2.62153199
 H   0.13701160  -1.65404627   4.37709598
 H  -0.81821562   0.62227459   4.02632981
 36
 Energy -2315.612172055 Gradient 0.00098823
 C  -0.30445191   1.90185417  -2.71744547
 C  -0.85996277   3.18018674  -2.58631588
 C  -0.97268236   3.80863143  -1.33072184
 C  -0.50959225   3.15685538  -0.20736750
 C   0.07891099   1.85940701  -0.31949169
 C   0.15821419   1.21465121  -1.59898249
 C   0.69137810  -0.17863564  -1.72494359
 C   0.64102484   1.24796028   0.80847160
 C   1.47636042   0.03305814   0.73644183
 C   1.32126019  -0.77964261  -0.51754650
 O   1.74446094  -1.94638921  -0.50521262
Al   1.66789510  -3.38749593  -1.86414328
Cl   2.74382085  -2.42560434  -3.44595557
Cl  -0.47153514  -3.40151737  -2.18858744
Cl   2.49400209  -5.02306180  -0.82570671
 C  -1.51311287   0.17184043   1.99979807
 C  -1.69774490  -0.83150904   1.02499071
 C  -1.23293763  -2.12364229   1.25727391
 C  -0.57411733  -2.41848065   2.45974392
 C  -0.39086313  -1.42465487   3.43563182
 C  -0.87161736  -0.13500272   3.21378527
 H  -0.24028599   1.43945897  -3.70619450
 H  -1.21713183   3.69912102  -3.48009105
 H  -1.41305631   4.80482815  -1.25488104
 H  -0.56635940   3.63053990   0.77680850
 H  -0.10511346  -0.89572938  -2.04717211
 H   1.42888009  -0.28332729  -2.55494951
 H   0.65723378   1.80214408   1.75176511
 H   1.34095243  -0.62234598   1.62060257
 H   2.54369617   0.35062221   0.80249454
 H  -1.97175439   1.15398203   1.85996945
 H  -2.23387649  -0.59938978   0.10037629
 H  -1.37507731  -2.90370992   0.50468888
 H  -0.20852771  -3.43288504   2.64137894
 H   0.10334214  -1.67264135   4.37845480
 H  -0.76868341   0.62987077   3.98845502
 36
 Energy -2315.611323639 Gradient 0.00135252
 C  -0.29324301   1.91419816  -2.71168501
 C  -0.84837984   3.19227277  -2.57931991
 C  -0.98419579   3.80684821  -1.31989264
 C  -0.54038521   3.14360549  -0.19463580
 C   0.05221748   1.85005838  -0.30954753
 C   0.14883484   1.21613141  -1.59122607
 C   0.68275364  -0.17753765  -1.72081078
 C   0.61369754   1.23373418   0.82090776
 C   1.48951205   0.04512013   0.72983219
 C   1.31913168  -0.77684755  -0.51603841
 O   1.74146183  -1.94393815  -0.50199702
Al   1.66568901  -3.38643545  -1.85923759
Cl   2.74064574  -2.42743972  -3.44285577
Cl  -0.47423633  -3.40783362  -2.17955730
Cl   2.49367993  -5.02102622  -0.82024720
 C  -1.44753133   0.18489182   1.95628851
 C  -1.65578955  -0.82590324   0.99154636
 C  -1.23985556  -2.12933944   1.24693455
 C  -0.60913939  -2.43023802   2.46308528
 C  -0.39971187  -1.43060353   3.42773880
 C  -0.83040946  -0.12881154   3.18342315
 H  -0.21125957   1.46052386  -3.70316011
 H  -1.18708814   3.72092972  -3.47447473
 H  -1.42529054   4.80250996  -1.24114691
 H  -0.61311876   3.60970102   0.79221894
 H  -0.11317046  -0.89527622  -2.04142218
 H   1.41884744  -0.27941645  -2.55207199
 H   0.64343408   1.79487675   1.75928993
 H   1.41698458  -0.60794352   1.62012834
 H   2.54391868   0.41006988   0.74202800
 H  -1.89585001   1.17063874   1.81139348
 H  -2.17179853  -0.58729753   0.05723892
 H  -1.39811769  -2.91384644   0.50236977
 H  -0.28367555  -3.45473807   2.66343943
 H   0.07432380  -1.68379836   4.37941773
 H  -0.70982657   0.64253103   3.94915662
 36
 Energy -2315.610166669 Gradient 0.00158798
 C  -0.28343308   1.92275213  -2.70493238
 C  -0.83524954   3.20180802  -2.57331789
 C  -0.98995390   3.80528734  -1.31160141
 C  -0.56867271   3.12969797  -0.18380110
 C   0.02150619   1.83771984  -0.29925416
 C   0.13667215   1.21459787  -1.58157750
 C   0.67396156  -0.17847160  -1.71503305
 C   0.57416258   1.21211819   0.83822535
 C   1.49366574   0.05356852   0.72705590
 C   1.31521821  -0.77607424  -0.51231298
 O   1.73941650  -1.94277611  -0.49722605
Al   1.66515547  -3.38405584  -1.85577783
Cl   2.73932842  -2.42889099  -3.44145251
Cl  -0.47556377  -3.41213664  -2.17290206
Cl   2.49270349  -5.01953525  -0.81723490
 C  -1.37937523   0.19982857   1.91329675
 C  -1.61497456  -0.81981691   0.96042234
 C  -1.24711622  -2.13156462   1.23883831
 C  -0.64237101  -2.43576923   2.46774959
 C  -0.40476821  -1.43068799   3.42061033
 C  -0.78610358  -0.11977275   3.15410444
 H  -0.18362758   1.47630608  -3.69808273
 H  -1.15493571   3.73951309  -3.46996588
 H  -1.42684339   4.80267537  -1.23107958
 H  -0.65607106   3.58952455   0.80495866
 H  -0.11870263  -0.89852590  -2.03681089
 H   1.41064816  -0.27466765  -2.54608267
 H   0.62766823   1.78835398   1.76595974
 H   1.48279552  -0.59726697   1.61926718
 H   2.52931846   0.46747696   0.69086800
 H  -1.83033120   1.18419054   1.76992818
 H  -2.11201632  -0.57600739   0.01725770
 H  -1.42232045  -2.92064658   0.50302597
 H  -0.35650439  -3.46829842   2.68651950
 H   0.05051463  -1.68755598   4.38030966
 H  -0.64630720   0.65825005   3.90984415
 36
 Energy -2315.608717289 Gradient 0.00123625
 C  -0.27549393   1.92847732  -2.69768838
 C  -0.82425930   3.20812137  -2.56896344
 C  -0.99086935   3.80393249  -1.30634452
 C  -0.59086814   3.11725506  -0.17566105
 C  -0.00963582   1.82464459  -0.28904053
 C   0.12469404   1.21249334  -1.57072534
 C   0.66758422  -0.17912701  -1.70895019
 C   0.52189290   1.18210549   0.86198986
 C   1.49065246   0.05896934   0.72762115
 C   1.31098143  -0.77594777  -0.50772607
 O   1.73768919  -1.94234031  -0.49262801
Al   1.66555977  -3.38076218  -1.85341378
Cl   2.73902184  -2.43015361  -3.44117571
Cl  -0.47642761  -3.41531670  -2.16797455
Cl   2.49155184  -5.01824922  -0.81575684
 C  -1.30719990   0.21658276   1.86998271
 C  -1.57702602  -0.81441941   0.93207146
 C  -1.25412911  -2.13121440   1.23204946
 C  -0.67096673  -2.43586828   2.47209889
 C  -0.40904604  -1.42708368   3.41562447
 C  -0.74234891  -0.11021860   3.12792707
 H  -0.15970953   1.48624588  -3.69102526
 H  -1.12945313   3.75195472  -3.46678689
 H  -1.42095600   4.80416392  -1.22429811
 H  -0.68971485   3.57192263   0.81460501
 H  -0.11945021  -0.90245080  -2.03531156
 H   1.40736544  -0.26682983  -2.53778327
 H   0.61266092   1.78312161   1.77104159
 H   1.54067581  -0.59074858   1.61703575
 H   2.50101190   0.52496311   0.64873059
 H  -1.78036621   1.19216432   1.73842723
 H  -2.05708526  -0.56680095  -0.01879804
 H  -1.44665669  -2.92501253   0.50572720
 H  -0.42003956  -3.47398099   2.70723512
 H   0.02659405  -1.68723215   4.38345065
 H  -0.58387942   0.67388962   3.87377073
 36
 Energy -2315.607196274 Gradient 0.00003562
 C  -0.26936486   1.93278143  -2.69105737
 C  -0.81676614   3.21211440  -2.56654393
 C  -0.98949320   3.80227192  -1.30372548
 C  -0.60637416   3.10672599  -0.17007551
 C  -0.03773204   1.81265019  -0.27982542
 C   0.11479258   1.21141689  -1.55988360
 C   0.66354649  -0.17884214  -1.70350331
 C   0.45996493   1.14480638   0.89244181
 C   1.48403414   0.06266634   0.73003466
 C   1.30764305  -0.77541794  -0.50344585
 O   1.73640325  -1.94210194  -0.48895743
Al   1.66616044  -3.37707902  -1.85174725
Cl   2.73904528  -2.43126417  -3.44127688
Cl  -0.47721286  -3.41774969  -2.16443777
Cl   2.49047888  -5.01723205  -0.81495591
 C  -1.22901762   0.23622139   1.82520084
 C  -1.54439844  -0.81042398   0.90761782
 C  -1.26223713  -2.12930476   1.22671424
 C  -0.69342953  -2.43287993   2.47507230
 C  -0.41426606  -1.42218458   3.41336399
 C  -0.70247909  -0.10241416   3.10654981
 H  -0.13980852   1.49250130  -3.68364942
 H  -1.11197303   3.75959526  -3.46528970
 H  -1.41210965   4.80560405  -1.21987890
 H  -0.71598838   3.56349484   0.81841156
 H  -0.11670128  -0.90548771  -2.03635704
 H   1.40769729  -0.25745212  -2.52907167
 H   0.60294793   1.77938299   1.77261090
 H   1.59204377  -0.58661244   1.61275885
 H   2.46398470   0.58059439   0.61474498
 H  -1.74949104   1.19190666   1.71980722
 H  -2.00927739  -0.56086899  -0.05035299
 H  -1.47279895  -2.92735018   0.51005303
 H  -0.46924058  -3.47451123   2.72226620
 H   0.00074501  -1.68546996   4.38924716
 H  -0.52653383   0.68670119   3.84338970
 36
 Energy -2315.606546503  ZPE 0.263046  G(298.15) 132.70
 C  -0.26453465   1.93683808  -2.68541995
 C  -0.81138974   3.21538479  -2.56496410
 C  -0.98854137   3.80053354  -1.30199285
 C  -0.61912003   3.09706032  -0.16580545
 C  -0.06277252   1.80232105  -0.27236172
 C   0.10664079   1.21133101  -1.55009538
 C   0.66034174  -0.17804306  -1.69878399
 C   0.39555267   1.10527828   0.92624812
 C   1.47695580   0.06707291   0.73239988
 C   1.30502645  -0.77402635  -0.49953343
 O   1.73507858  -1.94169087  -0.48542611
Al   1.66671410  -3.37322241  -1.84984266
Cl   2.73904484  -2.43230725  -3.44139327
Cl  -0.47801787  -3.41970299  -2.16158100
Cl   2.48943844  -5.01644137  -0.81421591
 C  -1.14563970   0.25741853   1.77890393
 C  -1.51498322  -0.80874394   0.88582495
 C  -1.27274109  -2.12756252   1.22279636
 C  -0.71313668  -2.42956432   2.47767092
 C  -0.42123271  -1.41777856   3.41344575
 C  -0.66492745  -0.09736400   3.08857971
 H  -0.12382071   1.49729410  -3.67692361
 H  -1.09939910   3.76542708  -3.46426407
 H  -1.40516330   4.80626798  -1.21593245
 H  -0.73727906   3.55399228   0.82198002
 H  -0.11350765  -0.90790846  -2.03730843
 H   1.40822604  -0.24890219  -2.52141137
 H   0.59996191   1.77812518   1.76757387
 H   1.63721818  -0.58135293   1.60666278
 H   2.42498825   0.63096226   0.58631885
 H  -1.73617121   1.17876436   1.71422212
 H  -1.96459284  -0.55788869  -0.07931943
 H  -1.50156747  -2.92950677   0.51598795
 H  -0.50962673  -3.47357822   2.73403283
 H  -0.02736558  -1.68416081   4.39715571
 H  -0.46965713   0.69567399   3.81677143
 36
 Energy -2315.606912581 Gradient 0.00003562
 C  -0.25926465   1.94251897  -2.68160796
 C  -0.80601368   3.22013297  -2.56401651
 C  -0.99192511   3.79876713  -1.30044410
 C  -0.63598206   3.08768117  -0.16237917
 C  -0.08586782   1.79432066  -0.26737761
 C   0.09978291   1.21273404  -1.54304773
 C   0.65854245  -0.17553598  -1.69569775
 C   0.34476743   1.07505681   0.95347226
 C   1.47581241   0.07780514   0.73046634
 C   1.30399421  -0.76982410  -0.49647131
 O   1.73235914  -1.93953321  -0.48082602
Al   1.66670997  -3.36811471  -1.84582706
Cl   2.73876425  -2.43379222  -3.44051935
Cl  -0.47920607  -3.42167989  -2.15716872
Cl   2.48779430  -5.01513219  -0.81278733
 C  -1.06169339   0.27095444   1.73542702
 C  -1.48184669  -0.81076128   0.86302705
 C  -1.29029871  -2.12902201   1.22038974
 C  -0.74346348  -2.43065786   2.48299595
 C  -0.43206980  -1.41893649   3.41515657
 C  -0.62091387  -0.09861659   3.07013571
 H  -0.10735031   1.50474712  -3.67233410
 H  -1.08498857   3.77391587  -3.46369407
 H  -1.40500332   4.80586844  -1.21225897
 H  -0.76329418   3.54341240   0.82513050
 H  -0.10918776  -0.90817090  -2.04035919
 H   1.41053845  -0.23889122  -2.51514764
 H   0.60027913   1.77983698   1.75700430
 H   1.68256128  -0.56533119   1.59848874
 H   2.39373980   0.67855974   0.55429520
 H  -1.72462941   1.14960096   1.71703448
 H  -1.91074901  -0.55792470  -0.11131636
 H  -1.54027562  -2.93379329   0.52391546
 H  -0.56686389  -3.47732227   2.74977432
 H  -0.05926252  -1.68900550   4.40601246
 H  -0.39666630   0.69765081   3.78698550
 36
 Energy -2315.607225931 Gradient 0.00047481
 C  -0.25409796   1.95189038  -2.68391110
 C  -0.80669521   3.22639906  -2.56535790
 C  -1.00686915   3.79650335  -1.30042458
 C  -0.65545187   3.08152181  -0.16253590
 C  -0.09597763   1.79411734  -0.26953977
 C   0.10028432   1.21910977  -1.54508957
 C   0.66438791  -0.16758734  -1.69966156
 C   0.33742735   1.07084913   0.95682301
 C   1.49412210   0.09969541   0.71698352
 C   1.31211294  -0.75900862  -0.50001316
 O   1.73269546  -1.93193326  -0.47769296
Al   1.66419579  -3.36304576  -1.83859137
Cl   2.73690741  -2.43602481  -3.43716728
Cl  -0.48193700  -3.42148577  -2.14777927
Cl   2.48554799  -5.01120585  -0.80684312
 C  -1.00280722   0.26326182   1.71479882
 C  -1.45466530  -0.81714351   0.84773703
 C  -1.32021602  -2.13690707   1.21996305
 C  -0.79449947  -2.44636701   2.49031733
 C  -0.44548027  -1.43967821   3.41557288
 C  -0.57455253  -0.11770097   3.05627920
 H  -0.09289450   1.51844574  -3.67509902
 H  -1.07969158   3.78387914  -3.46452909
 H  -1.42589384   4.80098548  -1.21005896
 H  -0.79164692   3.53332976   0.82571647
 H  -0.09925789  -0.90217114  -2.04780771
 H   1.41930300  -0.22616479  -2.51685688
 H   0.60697178   1.78799343   1.74617077
 H   1.73231241  -0.53302062   1.58462353
 H   2.39193340   0.72075878   0.51364119
 H  -1.69931278   1.11958641   1.72770192
 H  -1.86442127  -0.55727998  -0.13311838
 H  -1.59525812  -2.93857745   0.52952274
 H  -0.66204479  -3.49667241   2.76854486
 H  -0.08686265  -1.71640637   4.40980703
 H  -0.31464734   0.67600148   3.76419214
 36
 Energy -2315.607423106 Gradient 0.00025844
 C  -0.25333918   1.96089993  -2.68812896
 C  -0.81952552   3.22897773  -2.56642975
 C  -1.02925464   3.79143608  -1.29974235
 C  -0.67038884   3.07679369  -0.16353648
 C  -0.09560155   1.79693503  -0.27374061
 C   0.10701702   1.22819023  -1.55080055
 C   0.67931425  -0.15540028  -1.70854759
 C   0.34835069   1.07384881   0.95259521
 C   1.52189195   0.12316564   0.70001127
 C   1.32959928  -0.74411271  -0.50851160
 O   1.74062956  -1.92029803  -0.47931095
Al   1.66137318  -3.35887604  -1.83033626
Cl   2.73292517  -2.44205549  -3.43546116
Cl  -0.48559728  -3.41619840  -2.13295340
Cl   2.48291793  -5.00367660  -0.79316914
 C  -0.95704659   0.24913274   1.70654937
 C  -1.43942424  -0.81966435   0.83792905
 C  -1.35933360  -2.14213749   1.21474961
 C  -0.85091688  -2.46842110   2.48803071
 C  -0.45738915  -1.47419349   3.40920099
 C  -0.53073398  -0.14954714   3.04596089
 H  -0.08681292   1.53187463  -3.68035246
 H  -1.09660929   3.78687027  -3.46407442
 H  -1.46061886   4.79041439  -1.20625544
 H  -0.81241890   3.52455807   0.82578728
 H  -0.08023438  -0.89231351  -2.05956107
 H   1.43676644  -0.20766603  -2.52379788
 H   0.61885455   1.79552604   1.73810261
 H   1.78327149  -0.50137281   1.56697146
 H   2.40383366   0.75928015   0.47637714
 H  -1.66615648   1.09683073   1.74677718
 H  -1.83612822  -0.54715416  -0.14494176
 H  -1.66350786  -2.93447751   0.52605958
 H  -0.76495127  -3.52226472   2.77116112
 H  -0.10720523  -1.76290634   4.40303007
 H  -0.23533837   0.63435560   3.75101978
 36
 Energy -2315.607544274 Gradient 0.00016668
 C  -0.25950412   1.96682512  -2.68836863
 C  -0.84055882   3.22763493  -2.56272805
 C  -1.05372548   3.78442202  -1.29426183
 C  -0.68251903   3.07180977  -0.16040411
 C  -0.09299252   1.79951242  -0.27461043
 C   0.11272136   1.23615508  -1.55327474
 C   0.69661638  -0.14257533  -1.71579323
 C   0.36079267   1.07642762   0.95091532
 C   1.54740899   0.14261221   0.68735016
 C   1.34872344  -0.72992272  -0.51576472
 O   1.75308559  -1.90824502  -0.48180313
Al   1.66041455  -3.35553116  -1.82156819
Cl   2.72902405  -2.45636343  -3.43802659
Cl  -0.48792180  -3.40583245  -2.11675136
Cl   2.47757329  -4.99518445  -0.77235214
 C  -0.91786370   0.23882704   1.69945478
 C  -1.43050171  -0.81318452   0.82496891
 C  -1.39684078  -2.13842241   1.19775686
 C  -0.89643225  -2.48645307   2.46856616
 C  -0.46177118  -1.51037605   3.39086602
 C  -0.49048651  -0.18283092   3.03321304
 H  -0.09114220   1.54138447  -3.68184319
 H  -1.12681688   3.78402908  -3.45840906
 H  -1.49722104   4.77774482  -1.19721275
 H  -0.82684010   3.51630132   0.83011275
 H  -0.05681053  -0.88285259  -2.07182233
 H   1.45742255  -0.18456593  -2.52831762
 H   0.63193514   1.80091120   1.73411419
 H   1.82620081  -0.47659174   1.55275793
 H   2.41662346   0.79093837   0.45053847
 H  -1.63419511   1.08080071   1.76870961
 H  -1.81808776  -0.52383641  -0.15679564
 H  -1.72917649  -2.91762012   0.50740941
 H  -0.84769880  -3.54359638   2.74831316
 H  -0.11485791  -1.81553128   4.38091511
 H  -0.16347358   0.58731401   3.73960746
 36
 Energy -2315.607612217 Gradient 0.00009888
 C  -0.27040303   1.97372820  -2.68759930
 C  -0.86614098   3.22712611  -2.55721673
 C  -1.08111170   3.77856698  -1.28686314
 C  -0.69630530   3.06827474  -0.15584024
 C  -0.09217698   1.80359003  -0.27486727
 C   0.11506227   1.24529316  -1.55538582
 C   0.71079730  -0.12838988  -1.72324533
 C   0.37209699   1.08076835   0.94846535
 C   1.56975970   0.16240426   0.67500744
 C   1.36588324  -0.71438395  -0.52374662
 O   1.76528057  -1.89412356  -0.48596043
Al   1.65918271  -3.35309704  -1.81159576
Cl   2.72956867  -2.48025538  -3.43991736
Cl  -0.49008059  -3.39391527  -2.10254680
Cl   2.46715489  -4.98530648  -0.74286076
 C  -0.88744553   0.22926721   1.69288097
 C  -1.42286295  -0.80609827   0.81071213
 C  -1.42085844  -2.13402425   1.17423182
 C  -0.92157182  -2.50335845   2.43946736
 C  -0.45527606  -1.54539625   3.36539369
 C  -0.45503023  -0.21474220   3.01872955
 H  -0.10153610   1.55200117  -3.68258382
 H  -1.16281699   3.78169573  -3.45062756
 H  -1.53663383   4.76604899  -1.18588711
 H  -0.84195757   3.50916406   0.83612326
 H  -0.03672110  -0.87226789  -2.08329208
 H   1.47394805  -0.15955053  -2.53376518
 H   0.64160663   1.80637701   1.73151858
 H   1.86410506  -0.45204715   1.53863003
 H   2.42723755   0.82180722   0.42713882
 H  -1.60823748   1.06648204   1.78797779
 H  -1.80661217  -0.50027852  -0.16759751
 H  -1.77484433  -2.89999796   0.48015454
 H  -0.89753989  -3.56337601   2.71148896
 H  -0.10695633  -1.86701874   4.34972001
 H  -0.10444316   0.54162385   3.72877752
 36
 Energy -2315.607656767 Gradient 0.00041689
 C  -0.27457703   1.98444420  -2.68774955
 C  -0.88013087   3.23267663  -2.55225927
 C  -1.09337837   3.77983363  -1.27996196
 C  -0.69672279   3.07073045  -0.15207278
 C  -0.08304940   1.81144191  -0.27619208
 C   0.12244486   1.25714465  -1.55877020
 C   0.72568598  -0.11342040  -1.73281146
 C   0.39115307   1.08810658   0.94446333
 C   1.59554034   0.18089227   0.65930781
 C   1.38106771  -0.70053890  -0.53355368
 O   1.76953720  -1.88346751  -0.48998869
Al   1.64902477  -3.35692718  -1.79701518
Cl   2.74496013  -2.52250529  -3.42661660
Cl  -0.49795806  -3.37386133  -2.10755066
Cl   2.41598290  -4.98436347  -0.68982519
 C  -0.85163934   0.22625127   1.68734306
 C  -1.41852455  -0.78544696   0.79591085
 C  -1.44552468  -2.11753606   1.14176585
 C  -0.93706573  -2.51668676   2.39433897
 C  -0.43377342  -1.58380323   3.32644651
 C  -0.40713092  -0.24860127   2.99921244
 H  -0.10777284   1.56569434  -3.68435130
 H  -1.18601222   3.78620681  -3.44319830
 H  -1.55699897   4.76310005  -1.17474915
 H  -0.84124567   3.50866534   0.84138240
 H  -0.01736642  -0.85826481  -2.09893858
 H   1.49242379  -0.13395370  -2.53996131
 H   0.66240123   1.81378674   1.72707009
 H   1.90488128  -0.42912438   1.52078068
 H   2.44292621   0.84800392   0.39855599
 H  -1.57099760   1.06163413   1.81568192
 H  -1.80496561  -0.45666217  -0.17390392
 H  -1.82684616  -2.86533146   0.44262995
 H  -0.93403589  -3.58086639   2.65076230
 H  -0.07733239  -1.92831051   4.30006689
 H  -0.02847169   0.48883500   3.71482529
 36
 Energy -2315.607680697 Gradient 0.00002624
 C  -0.28156973   1.99406267  -2.68634570
 C  -0.89657947   3.23709107  -2.54545855
 C  -1.11228413   3.77781813  -1.27090897
 C  -0.70833544   3.06761498  -0.14625149
 C  -0.08505107   1.81368805  -0.27585485
 C   0.12290694   1.26569528  -1.56069666
 C   0.73602924  -0.10014484  -1.74086178
 C   0.39700785   1.08980031   0.94179995
 C   1.60784842   0.19271120   0.65009957
 C   1.39003376  -0.68940350  -0.54162336
 O   1.77154517  -1.87435466  -0.49584401
Al   1.64139262  -3.35562921  -1.79301814
Cl   2.75837853  -2.54645442  -3.41960929
Cl  -0.50308646  -3.35455163  -2.12122313
Cl   2.37635635  -4.98076742  -0.65973896
 C  -0.83517274   0.21669719   1.68398290
 C  -1.40475929  -0.79179139   0.79014499
 C  -1.43166805  -2.12508463   1.13103320
 C  -0.91600382  -2.52979250   2.37887348
 C  -0.40772346  -1.60104978   3.31245492
 C  -0.38348594  -0.26434947   2.99140406
 H  -0.11321165   1.58020813  -3.68475102
 H  -1.20765436   3.79154287  -3.43402307
 H  -1.58346352   4.75699801  -1.16132457
 H  -0.85482906   3.50065421   0.84905552
 H  -0.00066302  -0.84680855  -2.11531226
 H   1.50744293  -0.10853768  -2.54355971
 H   0.66593708   1.81528979   1.72547769
 H   1.92514496  -0.41604593   1.50952763
 H   2.44842296   0.86655211   0.38527151
 H  -1.55963909   1.04647410   1.82230719
 H  -1.79434146  -0.45911564  -0.17714173
 H  -1.81660746  -2.86972683   0.43055269
 H  -0.91134039  -3.59516292   2.63030652
 H  -0.04588499  -1.95000900   4.28248841
 H  -0.00176388   0.46993920   3.70862394
 36
 Energy -2315.607685048 Gradient 0.00001750
 C  -0.29121032   2.00270645  -2.68394884
 C  -0.91723505   3.23951710  -2.53731757
 C  -1.13639056   3.77298309  -1.26014662
 C  -0.72475787   3.06168573  -0.13907795
 C  -0.09058203   1.81390717  -0.27446753
 C   0.12103835   1.27323077  -1.56173091
 C   0.74482506  -0.08715886  -1.74858134
 C   0.39904546   1.08960420   0.94025274
 C   1.61557984   0.20180666   0.64256932
 C   1.39697485  -0.67939847  -0.54961296
 O   1.77495172  -1.86534823  -0.50383491
Al   1.63628384  -3.35259281  -1.79291983
Cl   2.77769368  -2.56809609  -3.41320738
Cl  -0.50530856  -3.33145069  -2.14067434
Cl   2.33696245  -4.97791756  -0.63728117
 C  -0.82377246   0.20610773   1.68268584
 C  -1.38940105  -0.80438320   0.78828432
 C  -1.40869639  -2.13822017   1.12750840
 C  -0.88921148  -2.54193852   2.37405187
 C  -0.38337031  -1.61190894   3.30773943
 C  -0.36623387  -0.27476298   2.98834620
 H  -0.12053398   1.59443000  -3.68425621
 H  -1.23472255   3.79467436  -3.42316265
 H  -1.61627939   4.74739921  -1.14593520
 H  -0.87389736   3.48935829   0.85818892
 H   0.01474100  -0.83568392  -2.13175475
 H   1.52083403  -0.08328290  -2.54662291
 H   0.66563985   1.81493892   1.72490121
 H   1.93969377  -0.40656694   1.49967879
 H   2.45003753   0.88226977   0.37570592
 H  -1.55471692   1.02963055   1.82547847
 H  -1.78203255  -0.47281448  -0.17818375
 H  -1.79074966  -2.88378872   0.42636573
 H  -0.87886797  -3.60757823   2.62417024
 H  -0.01747468  -1.96034858   4.27643285
 H   0.01369152   0.46040138   3.70564391
 36
 Energy -2315.607685689 Gradient 0.00000844
 C  -0.30850327   2.00902672  -2.68027275
 C  -0.94573339   3.23933407  -2.52727185
 C  -1.16589257   3.76608434  -1.24770860
 C  -0.74394054   3.05476637  -0.13035433
 C  -0.09822690   1.81363651  -0.27213446
 C   0.11440901   1.27963629  -1.56198615
 C   0.74997108  -0.07458042  -1.75622866
 C   0.40218970   1.08967209   0.93875646
 C   1.62515539   0.21304234   0.63276478
 C   1.40382143  -0.66827785  -0.55877740
 O   1.77924605  -1.85493790  -0.51303560
Al   1.63172046  -3.34813582  -1.79394854
Cl   2.79310233  -2.58676896  -3.40973432
Cl  -0.50706905  -3.31058859  -2.15816923
Cl   2.30208390  -4.97208924  -0.61738548
 C  -0.80869240   0.19415376   1.68295311
 C  -1.37193141  -0.81827550   0.78891323
 C  -1.38390459  -2.15256443   1.12663658
 C  -0.85730170  -2.55549235   2.37041500
 C  -0.35196922  -1.62431122   3.30331970
 C  -0.34286540  -0.28666889   2.98590151
 H  -0.13749942   1.60578185  -3.68256596
 H  -1.27130785   3.79448845  -3.41016682
 H  -1.65484660   4.73536471  -1.12840778
 H  -0.89411613   3.47724022   0.86896888
 H   0.02719603  -0.82594715  -2.14697638
 H   1.52936821  -0.05687419  -2.55060389
 H   0.66678316   1.81497264   1.72416986
 H   1.95878620  -0.39408046   1.48706526
 H   2.45175400   0.90116524   0.36158381
 H  -1.54675523   1.01045357   1.83201058
 H  -1.76888052  -0.48785957  -0.17624461
 H  -1.76477588  -2.89878034   0.42549405
 H  -0.84045033  -3.62145284   2.61882756
 H   0.02002714  -1.97241329   4.26980965
 H   0.03642884   0.44928708   3.70274458
