%chk=CoIII_ald_iso_ins2_alky_ts2.chk %Mem=57428MB %NProc=16 #p scrf(smd,solvent=acetonitrile) opt=(ts,noeigentest,calcfc) freq wB97xD/def2SVP nosymm SCF=(XQC) coments 1 1 Co -1.67335500 -0.26670700 -0.12272600 C 1.01856900 -0.91805700 0.25896700 C 2.14505800 -1.64516300 0.61754200 C 2.04859500 -3.03489700 0.65910100 C 0.85456400 -3.65421700 0.32004800 C -0.23274900 -2.85142700 -0.01252000 N -0.15058100 -1.52417500 -0.01912700 H 3.08273400 -1.14350500 0.85755400 H 0.74711900 -4.73822900 0.31593500 H -1.19100300 -3.28982100 -0.28873000 C 0.99660100 0.54439400 0.05709800 C 2.13206400 1.34918200 0.10371000 N -0.20358500 1.03955200 -0.29136300 C 2.01308900 2.68235400 -0.26418200 H 3.09517900 0.93600400 0.39930900 C -0.30284500 2.30871300 -0.69446200 C 0.78311700 3.17059700 -0.69672700 H -1.28142100 2.64922100 -1.03345900 H 0.65475800 4.20105900 -1.02945500 C 3.26077000 -3.83635700 1.07913400 F 4.32412000 -3.52582000 0.33360400 F 3.05921700 -5.14745600 0.97030100 F 3.58046600 -3.57949600 2.35070900 C 3.20481600 3.61325200 -0.20931300 F 4.33827300 2.96422200 0.05242800 F 3.36556900 4.25923800 -1.36586200 F 3.03910300 4.53635100 0.74161800 C -2.68763800 -2.22828300 2.26106800 H -2.99162500 -2.93155100 3.03606600 C -1.84542900 -1.16332900 2.63519700 C -3.23759000 -2.38251000 0.98443300 O -2.93300600 -1.68598300 -0.03728700 C -1.42441700 -1.04390400 4.07180700 H -1.30901400 -2.02830700 4.54473800 H -0.49021400 -0.47262200 4.14935900 H -2.21335200 -0.49868600 4.61568800 C -4.26998400 -3.44208800 0.72926400 H -3.96337900 -4.05531500 -0.13149800 H -4.43628400 -4.08538400 1.60191000 H -5.21795300 -2.95036700 0.45893900 O -1.45891000 -0.24419000 1.85566400 C -3.39123600 1.26371700 -0.03146900 H -3.49779200 2.07657300 -0.74817200 C -2.87595000 2.02035700 1.21424700 H -1.82334900 2.31220800 1.15138300 C -3.11320800 1.53421300 2.61887000 H -2.35754000 1.92803000 3.34248100 O -4.05372800 0.89176300 3.02012500 C -4.74812500 0.61735600 0.17954500 H -5.44194100 1.38682800 0.55727800 H -5.17128300 0.22106200 -0.75096000 H -4.72321900 -0.18202400 0.92563300 H -3.42180800 2.98625700 1.20351800 C -4.88086751 0.16167162 -3.11678960 H -5.68702454 0.52301973 -3.75905862 H -4.95850061 -0.86962458 -2.76324043 C -3.84276400 0.94173400 -2.77662800 C -3.73153177 2.37516149 -3.19197588 C -4.87378200 3.12368201 -3.51781983 C -2.47822197 3.00536951 -3.26274897 C -4.76398986 4.45078583 -3.92797442 H -5.86556230 2.67417849 -3.43409229 C -2.37070236 4.33190874 -3.67748526 H -1.57659984 2.45000661 -2.99092306 C -3.51150392 5.06030756 -4.01422406 H -5.66672661 5.01562506 -4.17273012 H -1.38444878 4.79919888 -3.73416545 H -3.42705772 6.10190952 -4.33298112 C -2.76449100 0.46505700 -1.88890300 C -1.76217300 -0.31325900 -2.01125800 C -0.96108000 -1.07923200 -2.98364700 H -1.26497200 -0.84040300 -4.01379300 H 0.11191000 -0.86329400 -2.86788500 H -1.10183100 -2.15851700 -2.81667500 --link1-- %chk=CoIII_ald_iso_ins2_alky_ts2.chk %Mem=57428MB %NProc=16 #p wB97xD/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read --link1-- %chk=CoIII_ald_iso_ins2_alky_ts2.chk %Mem=57428MB %NProc=16 #p M06L/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read --link1-- %chk=CoIII_ald_iso_ins2_alky_ts2.chk %Mem=57428MB %NProc=16 #p M06/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read --link1-- %chk=CoIII_ald_iso_ins2_alky_ts2.chk %Mem=57428MB %NProc=16 #p PBE1PBE/Def2TZVPP EmpiricalDispersion=GD3BJ scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read