%chk=CoIII_ald_iso_ins2_alky.chk %Mem=57428MB %NProc=16 #p scrf(smd,solvent=acetonitrile) opt freq wB97xD/def2SVP nosymm SCF=(XQC) coments 1 1 Co -1.75061000 -0.28721400 -0.07370000 C 1.07530200 -0.92324000 0.04560500 C 2.26293600 -1.62020400 0.24725800 C 2.22925200 -3.01205600 0.19054800 C 1.03158500 -3.66588000 -0.06388800 C -0.11005800 -2.88848500 -0.24084800 N -0.07933000 -1.56237400 -0.18759400 H 3.19977500 -1.10129400 0.44907900 H 0.96829700 -4.75212500 -0.12126500 H -1.08048000 -3.34765300 -0.43891200 C 0.98229100 0.55795100 0.03158200 C 2.10653200 1.37329900 0.10801000 N -0.25604000 1.07777800 -0.12197500 C 1.95084700 2.75164300 -0.00159100 H 3.10002100 0.94368900 0.23600800 C -0.38860000 2.39658300 -0.25235100 C 0.68515100 3.27846900 -0.20095200 H -1.39026500 2.78609300 -0.41585000 H 0.51101500 4.34785300 -0.31435400 C 3.51377800 -3.77878600 0.41281200 F 4.45397800 -3.40086800 -0.45833900 F 3.34676500 -5.09291300 0.27961800 F 3.99908000 -3.55562600 1.63755000 C 3.17512700 3.63641300 0.07164300 F 4.03311400 3.34395500 -0.90963400 F 2.86831100 4.92748000 -0.03224200 F 3.82278600 3.46491500 1.22693600 C -3.09938300 -2.05627000 2.17998900 H -3.57936000 -2.64382300 2.96171100 C -2.20036300 -1.05298900 2.57259600 C -3.38428300 -2.37753000 0.84333900 O -2.89189000 -1.77690400 -0.16291300 C -1.92270800 -0.81560800 4.02839600 H -2.39944300 -1.56321700 4.67365200 H -0.83569300 -0.81999100 4.19702100 H -2.29229900 0.18534100 4.30132300 C -4.30754700 -3.51439700 0.52107600 H -3.75468900 -4.27692500 -0.04954000 H -4.73204600 -3.97467800 1.42125100 H -5.12001000 -3.14875000 -0.12480000 O -1.57086100 -0.28636600 1.77723300 C -3.34194900 0.85389000 -0.07545300 H -3.30351892 1.29840369 -1.07858258 C -2.99277177 1.96542633 0.93408553 H -2.15069099 1.70755015 1.60186163 C -4.11028458 2.34529211 1.83752657 H -3.89523487 3.10791773 2.61443287 O -5.24060784 1.89009890 1.72506353 C -4.71428654 0.22793436 0.07941826 H -5.48661885 1.01816035 0.08570704 H -4.93633625 -0.43380783 -0.76966565 H -4.85206644 -0.35898482 0.99803989 H -2.67629635 2.91703868 0.46133972 C -3.33101396 2.00618710 -2.91973101 H -4.19773153 2.51715960 -3.34591626 H -2.48156055 2.62137294 -2.61415460 C -3.31092316 0.66978635 -2.76055323 C -4.44501679 -0.21096640 -3.17666147 C -5.29974617 0.15946548 -4.22644396 C -4.68092913 -1.42767857 -2.52038011 C -6.36946380 -0.65403594 -4.59389149 H -5.11744304 1.08524121 -4.77680162 C -5.75324009 -2.24010728 -2.88646785 H -4.02127858 -1.73868024 -1.70683514 C -6.60302284 -1.85588734 -3.92348035 H -7.02000669 -0.35051626 -5.41760460 H -5.92370609 -3.18053321 -2.35698071 H -7.44047020 -2.49438312 -4.21442343 C -2.16819522 0.03196728 -2.15483473 C -1.14900864 -0.61524188 -2.02893184 C -0.12632357 -1.39538897 -2.71671661 H -0.58089608 -2.07002356 -3.45767282 H 0.58170210 -0.73615686 -3.24099661 H 0.44394473 -2.00804239 -2.00184750 --link1-- %chk=CoIII_ald_iso_ins2_alky.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.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.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.chk %Mem=57428MB %NProc=16 #p PBE1PBE/Def2TZVPP EmpiricalDispersion=GD3BJ scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read