%chk=CoIII_ald_iso_ins2_alky_prod_cycle.chk %Mem=57428MB %NProc=16 #p scrf(smd,solvent=acetonitrile) opt freq wB97xD/def2SVP nosymm SCF=(XQC) coments 1 1 Co 0.16133000 -1.03995300 0.72420000 C -1.64357000 0.94112500 0.05220200 C -2.22371700 2.19418200 -0.07001900 C -1.46231500 3.31402000 0.25188300 C -0.14862800 3.15761100 0.67163500 C 0.35685000 1.86812800 0.78026000 N -0.37783500 0.79872400 0.48933300 H -3.25054500 2.29860000 -0.42645800 H 0.48389700 4.00928700 0.91432300 H 1.38421000 1.68642400 1.09391200 C -2.29538800 -0.32366900 -0.33902600 C -3.58476200 -0.40742600 -0.85056600 N -1.50706600 -1.41019300 -0.23273300 C -4.05026000 -1.64951400 -1.26182800 H -4.21095200 0.47698800 -0.92924200 C -1.95146800 -2.59955300 -0.62944600 C -3.22648500 -2.76906200 -1.15674900 H -1.26999200 -3.44327300 -0.51362600 H -3.55410200 -3.75706700 -1.47641200 C -2.09254000 4.68368000 0.12128400 F -2.49553000 4.90373700 -1.13036800 F -1.24398900 5.65799500 0.45321000 F -3.16396500 4.79313200 0.90680200 C -5.44857300 -1.80918700 -1.82453400 F -6.10149600 -0.62137700 -1.87648800 F -5.39643000 -2.32821300 -3.08672200 F -6.18200900 -2.66487000 -1.05183200 C 0.55390900 -0.20324000 3.85293100 H 0.70012100 0.12480300 4.88328900 C -0.72045400 -0.69316700 3.49043700 C 1.65499300 -0.16428600 2.99626100 O 1.65850000 -0.49972600 1.76157000 C -1.80711300 -0.76707100 4.52672300 H -1.52322100 -0.28730700 5.47403500 H -2.71915300 -0.29940600 4.13303500 H -2.03750500 -1.82687800 4.72363500 C 2.98701900 0.30090700 3.51268300 H 3.38331700 1.08868600 2.85546300 H 2.92909900 0.67283900 4.54473700 H 3.69699000 -0.54057400 3.47606200 O -1.02685700 -1.10178200 2.33717000 C 3.37808700 -2.33922900 -0.06319800 H 3.74191600 -3.14288200 -0.71962200 C 2.78939900 -3.07129700 1.16902200 H 3.47364400 -3.88832200 1.43177000 C 1.43049500 -3.63001800 1.02235700 H 1.28964400 -4.72660400 1.04335600 O 0.41692400 -2.95201300 0.90732300 C 4.61821100 -1.57753200 0.42302400 H 5.28218200 -2.24420700 0.99376200 H 5.19793900 -1.16523800 -0.41495000 H 4.31654000 -0.74546100 1.08421200 H 2.74257000 -2.37866000 2.01484800 C 3.69086100 -2.08251400 -3.09888100 H 4.30229700 -1.86562300 -3.97873100 H 3.40618600 -3.12771000 -2.94631200 C 3.29987600 -1.13015800 -2.23665500 C 3.65445900 0.30911900 -2.43475700 C 3.99303200 0.81644900 -3.69979200 C 3.63429400 1.20760600 -1.35118800 C 4.32393100 2.16303000 -3.87032600 H 3.98061000 0.16044200 -4.57294000 C 3.96616200 2.54977400 -1.52436500 H 3.34393300 0.84626600 -0.36816400 C 4.31292800 3.03478300 -2.78519700 H 4.57816000 2.53250400 -4.86685500 H 3.94629100 3.22143100 -0.66229500 H 4.56571000 4.08786100 -2.92083200 C 2.50979700 -1.48231400 -0.99042100 C 1.25176300 -0.99596200 -0.88323300 C 0.64674800 -0.23759400 -2.04856700 H 1.12590200 -0.49354900 -3.00552300 H -0.42288800 -0.45446400 -2.17807800 H 0.73843500 0.85282500 -1.91964800 --link1-- %chk=CoIII_ald_iso_ins2_alky_prod_cycle.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_prod_cycle.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_prod_cycle.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_prod_cycle.chk %Mem=57428MB %NProc=16 #p PBE1PBE/Def2TZVPP EmpiricalDispersion=GD3BJ scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read