%chk=CoII_acac_ald_alk_iso_prod.chk %Mem=57428MB %NProc=16 #p scrf(smd,solvent=acetonitrile) opt freq wB97xD/def2SVP nosymm SCF=(XQC) coments 1 3 Co -1.27417700 -0.18370600 -0.50458700 C 1.36009100 0.74550400 -0.26060200 C 2.44342400 1.61198600 -0.14504100 C 2.20190100 2.97947000 -0.20235200 C 0.90156600 3.44877600 -0.36884900 C -0.12416000 2.51946100 -0.47741300 N 0.10784500 1.20696500 -0.42674600 H 3.45471600 1.23031300 -0.01298500 H 0.67724300 4.51533600 -0.41408400 H -1.16635400 2.81638700 -0.60530800 C 1.45845000 -0.73003900 -0.20669500 C 2.63976900 -1.43543900 -0.01912700 N 0.27776100 -1.36490700 -0.34845200 C 2.58002200 -2.82751500 0.02287800 H 3.59148200 -0.91638500 0.09551100 C 0.22205000 -2.69436300 -0.31078500 C 1.36028600 -3.47327000 -0.12549000 H -0.76859500 -3.13591800 -0.43102000 H 1.27684600 -4.55926800 -0.09839500 C 3.33534900 3.97397900 -0.08192300 F 4.51978200 3.37839800 0.04801000 F 3.16379200 4.76684700 0.97938100 F 3.39520700 4.76193900 -1.15879000 C 3.86066800 -3.60251400 0.23910300 F 4.41066500 -3.29639400 1.41782200 F 3.66291500 -4.91887900 0.21665600 F 4.76131100 -3.31178200 -0.70359000 C -4.37027200 -0.41054300 -1.38917600 H -5.40328200 -0.48391700 -1.72771700 C -3.65735900 -1.59985500 -1.17257000 C -3.84494500 0.86779600 -1.13424600 O -2.65377700 1.09535700 -0.75753100 C -4.32193200 -2.92680400 -1.39753100 H -5.32398100 -2.82677900 -1.83193600 H -3.69303000 -3.54339600 -2.05722400 H -4.39843600 -3.45325600 -0.43302500 C -4.71929300 2.07953800 -1.27506100 H -4.23163800 2.80935800 -1.93889800 H -5.71579400 1.83670000 -1.66336300 H -4.82258600 2.55478200 -0.28654300 O -2.45761500 -1.65396000 -0.75253300 C -4.01312250 -0.25060453 2.27196418 H -3.64022900 -0.74854800 1.34522300 C -3.23903500 0.75143000 2.74038400 H -3.60451500 1.47298800 3.47722300 C -1.79144400 0.60571400 2.61570500 H -1.18725400 1.08530900 3.41528800 O -1.21055600 -0.00243000 1.72735300 C -5.56552100 0.03191200 2.09098100 H -5.93180100 0.78360700 2.80373500 H -5.96876200 0.25555200 1.08932500 H -5.96517200 -0.95740600 2.36792900 H -2.86748420 -1.48382080 1.39942101 C -5.63176918 -1.47735443 4.71472709 H -6.05995844 -1.48963958 5.71920443 H -6.26569018 -1.77637304 3.87702135 C -4.29118155 -1.12457355 4.50156586 C -3.42571155 -0.68402016 5.64618355 C -3.96402038 0.04563744 6.71532754 C -2.05778840 -0.99190163 5.66572007 C -3.15629880 0.45168490 7.77737623 H -5.02287429 0.31489308 6.71249532 C -1.25064636 -0.58614981 6.72702488 H -1.62358440 -1.56428895 4.84162556 C -1.79732124 0.13670940 7.78837583 H -3.59294867 1.02452886 8.59906915 H -0.18802459 -0.84070652 6.72631741 H -1.16525823 0.45529303 8.62069150 C -3.72716478 -1.20638802 3.26340170 C -3.09306130 -1.93204215 2.38030771 C -2.62644542 -3.35062916 2.58309847 H -2.88924066 -3.72770835 3.58147536 H -3.07541375 -4.01354498 1.82639794 H -1.53340095 -3.41295160 2.45977882 --link1-- %chk=CoII_acac_ald_alk_iso_prod.chk %Mem=57428MB %NProc=16 #p wB97xD/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read --link1-- %chk=CoII_acac_ald_alk_iso_prod.chk %Mem=57428MB %NProc=16 #p M06L/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read --link1-- %chk=CoII_acac_ald_alk_iso_prod.chk %Mem=57428MB %NProc=16 #p M06/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read --link1-- %chk=CoII_acac_ald_alk_iso_prod.chk %Mem=57428MB %NProc=16 #p PBE1PBE/Def2TZVPP EmpiricalDispersion=GD3BJ scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read