%nprocshared=36
%mem=41GB
%chk=tsc120cn3_dissoc_an
#p opt=(loose,modredundant) b3lyp 6-31G(d) scrf=(pcm,solvent=n,n-dimethylformamide) nosymm empiricaldispersion=gd3 scf=(xqc,maxcyc=1024,conver=6)

preopt loose

-1 1
 C                 -2.51133393    2.63840527    1.72780055
 C                 -1.60554349    2.33014162    0.65569227
 C                 -1.93874011    2.68179299   -0.63888369
 C                 -3.17947647    3.37235558   -0.91097299
 C                 -4.04960709    3.69942162    0.13188160
 C                 -3.70758806    3.32583154    1.48510749
 C                 -2.48907033    1.54026440    2.67926216
 C                 -1.57455680    0.54511606    2.19250064
 C                 -0.78590010    1.08414014    1.00233007
 C                 -0.81461354    0.09999279   -0.13428641
 C                 -1.70055736    1.74701741   -1.75299555
 C                 -3.71013859    2.87913795   -2.17466362
 C                 -5.08682854    2.72336449   -2.34005726
 C                 -5.99150892    3.04832693   -1.24749665
 C                 -5.48257213    3.52475490   -0.03729179
 C                 -6.02587438    3.04445181    1.22050930
 C                 -4.92707472    2.92031585    2.16540704
 C                 -4.90495202    1.86653318    3.07774460
 C                 -3.65976233    1.16683818    3.35073033
 C                 -1.86685282   -0.79123165    2.35363187
 C                 -3.07665605   -1.19579455    3.02688531
 C                 -3.96247575   -0.23684513    3.52677956
 C                 -5.39000434   -0.41644429    3.36152637
 C                 -5.97578863    0.88156336    3.08068949
 C                 -7.02774260    0.99775503    2.16930976
 C                 -7.05381613    2.09986322    1.22159956
 C                 -7.58247186    1.60204999   -0.03653129
 C                 -7.06045188    2.06997646   -1.24849050
 C                 -2.79563974    1.87896145   -2.69303786
 C                 -6.19877037   -1.21436506   -2.69743857
 C                 -5.03358214   -0.82574038   -3.35352576
 C                 -3.78327671   -1.52170752   -3.08988964
 C                 -3.74698350   -2.57104364   -2.16234909
 C                 -4.96237928   -2.97405221   -1.47657753
 C                 -7.06235633   -1.99655063   -0.66160428
 C                 -7.65416028   -0.69580992   -0.92645661
 C                 -7.11832365   -0.21072046   -2.18531176
 C                 -6.82611845    1.14526010   -2.34329921
 C                 -5.60569088    1.55065868   -3.02206016
 C                 -4.72776559    0.58634276   -3.52111115
 C                 -2.71629745   -0.54792163   -3.10057441
 C                 -1.66665310   -0.67099692   -2.18633367
 C                 -1.63735081   -1.76840672   -1.24689881
 C                 -2.63563583   -2.71517694   -1.26252337
 C                 -4.63623258   -3.38000631   -0.14009164
 C                 -5.47286789   -3.04717063    0.90434479
 C                 -6.71211649   -2.35133828    0.64378172
 C                 -7.87866592    0.19350748    0.12645061
 C                 -7.52967258   -0.18276551    1.48934309
 C                 -6.95297408   -1.42771019    1.74039036
 C                 -5.86256588   -1.55389497    2.69129819
 C                 -4.94467023   -2.55557888    2.19369446
 C                 -3.57637514   -2.37131106    2.33655621
 C                 -2.63827707   -2.70662212    1.27429771
 C                 -1.63975410   -1.74771034    1.24989157
 C                 -1.07913537   -1.25093098    0.02317563
 C                 -3.29434526    0.75521366   -3.36500922
 C                 -1.16112479    0.49602483   -1.49216008
 C                 -6.16922383   -2.31553959   -1.74861730
 C                 -3.09273462   -3.45992856    0.02240344
 C                 -2.45489480   -5.56703665   -0.08992910
 N                 -1.93994226   -6.57811343    0.24967761
 C                  3.27908723   -3.31748630    0.22965985
 C                  4.70633121   -3.47937206    0.05773953
 C                  5.59794398   -3.12155018    1.07658504
 C                  5.08107962   -2.54595400    2.30452766
 C                  3.70619940   -2.36239637    2.47100865
 C                  2.77493166   -2.74865985    1.41484257
 C                  2.72447042   -2.89210076   -1.04168348
 C                  3.80504982   -2.81603256   -2.01198494
 C                  5.03500799   -3.17855010   -1.32949868
 C                  6.22391957   -2.51911172   -1.64051383
 C                  6.83076582   -2.42781720    0.74806661
 C                  6.00759195   -1.51347723    2.74773142
 C                  5.52496189   -0.34931352    3.35040732
 C                  4.09572220   -0.16519970    3.52643390
 C                  3.20524657   -1.15364806    3.08917273
 C                  1.97324820   -0.78723370    2.41558448
 C                  1.68930837   -1.80479034    1.39453722
 C                  1.18797523   -1.35670093    0.15899859
 C                  1.70091622   -1.94561271   -1.07928230
 C                  3.81204287   -1.80429869   -2.97420064
 C                  2.73890988   -0.82336088   -3.00903375
 C                  1.70866924   -0.90012433   -2.07289829
 C                  1.19948115    0.31158519   -1.42704756
 C                  0.82910423    0.00145561   -0.08715130
 C                  0.85201505    1.04210344    1.00194909
 C                  1.66817057    0.54726181    2.20747146
 C                  2.60848027    1.55552974    2.61225830
 C                  3.78842784    1.22459689    3.29040441
 C                  7.09189355   -1.44177351    1.78699636
 C                  6.11919035    3.00186446    1.03853687
 C                  7.15271535    2.06277237    1.07050984
 C                  7.66030308    1.49846759   -0.16867391
 C                  7.11517097    1.89783799   -1.39218902
 C                  6.03848115    2.86891862   -1.42398784
 C                  4.12272563    3.59600147   -0.05328632
 C                  3.80399148    3.29462335    1.32125963
 C                  5.03758614    2.92515546    2.00451011
 C                  5.03037035    1.91600649    2.96506999
 C                  6.10414655    0.93923534    3.00141626
 C                  7.14494438    1.00957085    2.07234612
 C                  7.97241177    0.09992560    0.06890938
 C                  7.71515048   -0.84689395   -0.92744278
 C                  7.15609906   -0.43323846   -2.20242309
 C                  6.85401611    0.91069946   -2.43011366
 C                  5.62878869    1.28221464   -3.11524087
 C                  5.11680770    2.48418463   -2.48373683
 C                  3.74171465    2.65264140   -2.30223195
 C                  3.23659211    3.21518759   -1.06873365
 C                  2.61673234    2.60966220    1.60977273
 C                  1.68197715    2.26344324    0.57616219
 C                  1.99676835    2.53400616   -0.74452234
 C                  1.71186531    1.56551127   -1.81157102
 C                  2.80497458    1.62366787   -2.74581739
 C                  3.30547995    0.46348238   -3.36794775
 C                  4.73207847    0.28871661   -3.52876420
 C                  5.04940404   -1.11405925   -3.29453584
 C                  6.23131960   -1.46565987   -2.64310177
 C                  7.64732003   -0.20394729    1.45127761
 C                  7.14372689   -2.13633156   -0.58092768
 C                  5.55203504    3.41780300   -0.23544057

60 61 F

--link1--
%nprocshared=36
%mem=41GB
%chk=tsc120cn3_dissoc_an
#p opt=(modredundant,calcfc,noeigentest,ts,maxstep=8) freq=noraman b3lyp 6-31G(d) scrf=(pcm,solvent=n,n-dimethylformamide) nosymm empiricaldispersion=gd3 scf=(xqc,maxcyc=1024) guess=read geom=checkpoint

TS

-1 1

60 61 A






