%chk=CoIII_alk_ins.chk %Mem=57428MB %NProc=16 #p scrf(smd,solvent=acetonitrile) opt freq wB97xD/def2SVP nosymm SCF=(XQC) IOP(1/8=4) coments 1 1 Co 1.44213800 -0.60263300 -0.46411500 C -0.88203600 0.90986600 -0.29688100 C -1.71514900 2.01310600 -0.16323800 C -1.16450500 3.28192900 -0.32642200 C 0.18317200 3.41575300 -0.62982000 C 0.95252500 2.26288600 -0.73891700 N 0.42855600 1.05180600 -0.56182600 H -2.77633000 1.89153800 0.05502900 H 0.64679600 4.38994200 -0.78122600 H 2.01407200 2.30737800 -0.97902900 C -1.33309300 -0.49309700 -0.23854800 C -2.65629600 -0.86274400 -0.03661900 N -0.36520100 -1.40603800 -0.47181900 C -2.99095300 -2.21174800 -0.10553900 H -3.41827300 -0.11011300 0.16532400 C -0.70293600 -2.69063600 -0.57605500 C -2.00651900 -3.14230900 -0.40020100 H 0.07991700 -3.40566500 -0.81531000 H -2.22275000 -4.20601300 -0.49261600 C -2.06394500 4.49055100 -0.18821200 F -3.01895700 4.48288900 -1.12211100 F -1.39158400 5.63288200 -0.30770600 F -2.67274400 4.49978300 1.00027600 C -4.42542100 -2.62675900 0.13974700 F -5.26237800 -1.95177500 -0.65175100 F -4.61596900 -3.92500600 -0.08189000 F -4.78270100 -2.37374500 1.40161600 C 3.31384600 0.69094900 1.83177100 H 3.96696700 1.12297600 2.58928300 C 2.12017600 0.07494200 2.26649000 C 3.70864900 0.80570300 0.49503300 O 3.05462800 0.37808800 -0.51427700 C 1.79773500 0.03999500 3.73302800 H 2.44944900 0.69609900 4.32290100 H 0.74598600 0.32291500 3.88429300 H 1.91521200 -0.99477400 4.09347200 C 4.99148700 1.50115800 0.14527100 H 4.76351700 2.39449200 -0.45740500 H 5.56294600 1.80046800 1.03207200 H 5.59775600 0.83019600 -0.48117700 O 1.28389000 -0.48630100 1.50443500 H 2.30113181 -1.04237288 -2.52839042 C 1.84011217 -3.29387661 1.26713482 H 2.00969585 -3.68266910 2.27411441 H 1.01750941 -3.72410291 0.69126013 C 2.60367284 -2.31061840 0.75538628 C 3.74694646 -1.70289342 1.50280559 C 3.88324605 -1.88554886 2.88768277 C 4.70728392 -0.93119984 0.83273893 C 4.93744774 -1.29677585 3.58273903 H 3.16857406 -2.51053280 3.42789358 C 5.76047681 -0.33978029 1.52910028 H 4.62440290 -0.78487923 -0.24681530 C 5.87898038 -0.51857124 2.90719363 H 5.02907644 -1.45573887 4.65985020 H 6.49358300 0.26397858 0.98887185 H 6.70686198 -0.05975116 3.45284830 C 2.32512301 -1.79093600 -0.56062110 C 2.76440461 -1.68960369 -1.83556374 C 3.91942481 -2.07952777 -2.63646925 H 4.84221633 -2.03883642 -2.03848584 H 3.80233291 -3.10482040 -3.01833489 H 4.04161392 -1.40660461 -3.49892634 --link1-- %chk=CoIII_alk_ins.chk %Mem=57428MB %NProc=16 #p wB97xD/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read --link1-- %chk=CoIII_alk_ins.chk %Mem=57428MB %NProc=16 #p M06L/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read --link1-- %chk=CoIII_alk_ins.chk %Mem=57428MB %NProc=16 #p M06/Def2TZVPP scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read --link1-- %chk=CoIII_alk_ins.chk %Mem=57428MB %NProc=16 #p PBE1PBE/Def2TZVPP EmpiricalDispersion=GD3BJ scrf(smd,solvent=acetonitrile) scf=(XQC) geom=allcheck guess=read