%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization carbetamide CONF27 octanol 0 1 O -0.9142072826 -1.2407175152 -0.4047444249 O -3.8110924023 0.1283904769 1.1440747051 O 0.0273721357 -0.1830102852 1.3456352456 N -2.6605689653 0.8409510174 -0.6666717433 N 1.2098034985 -0.6931104911 -0.5495765551 C -2.1535607449 -1.3437263959 0.2952116663 C -2.9339265590 -0.0325885061 0.3056835236 C -2.9621121359 -2.4274744892 -0.3921962416 C -3.3603285451 2.1014050169 -0.8233418318 C 2.5045309443 -0.2603641617 -0.2441533387 C -2.7593151424 3.2270454058 -0.0000024274 C 0.1098449501 -0.6567231203 0.2366688780 C 3.4058730625 -0.1802142099 -1.3080584028 C 2.9443030449 0.0497169402 1.0424022767 C 4.7197109079 0.1978036553 -1.0922880533 C 4.2643161487 0.4316031284 1.2416428789 C 5.1603537749 0.5092012815 0.1868365699 H -1.9756704069 -1.6248434874 1.3351699897 H -3.1621804834 -2.1823112683 -1.4357345733 H -3.9160843109 -2.5534726527 0.1176922274 H -2.4352289332 -3.3805390094 -0.3504355135 H -3.3324901155 2.3550954141 -1.8827538276 H -4.4089688536 1.9592061425 -0.5624342057 H -1.9212571522 0.6376965657 -1.3203005122 H -2.8086487474 3.0097372690 1.0671365910 H -3.3062221984 4.1540877572 -0.1777741877 H 1.0851624556 -1.0772764117 -1.4759576552 H 3.0743743558 -0.4200276954 -2.3121250342 H 2.2827742214 -0.0110595170 1.8914866326 H 5.4002988999 0.2501183521 -1.9323966180 H 4.5913802507 0.6645980910 2.2470016716 H 6.1872615487 0.8036911301 0.3582218434 H -1.7155067423 3.3992105233 -0.2651247620 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx Wavefunction carbetamide CONF27 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) Electronic spectrum carbetamide CONF27 octanol 0 1 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read Single Point carbetamide CONF27 octanol 0 1