%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization Flupyradifurone CONF19 octanol 0 1 Cl 4.3250194804 -2.8639891030 1.1449400177 F -2.1563247214 4.4993177773 0.2985423472 F -1.1255814653 3.7205446955 -1.4692684930 O -3.5236977590 -1.0729265327 0.5335030861 O -3.1326190960 -2.9297866348 -0.6309959559 N -0.8009062505 1.1652016262 -0.1476208653 N 2.5168941173 -1.0059820190 1.3491989464 C 0.3807409277 1.0462759058 -0.9818427646 C -1.6633761842 0.1408298219 -0.0936760097 C -1.0901086982 2.4221786572 0.5054418109 C -2.9008571663 0.1738820602 0.7580625311 C 1.3667465886 0.0240448022 -0.4782930901 C -1.6145269737 -1.0635795030 -0.7157464145 C -1.8747997858 3.3589892571 -0.3887798028 C -2.7752049790 -1.8177879028 -0.3234323829 C 2.0754497767 -0.7793752892 -1.3635472949 C 1.6306807809 -0.1378350366 0.8741323198 C 3.0034854479 -1.6857250979 -0.8842643880 C 3.1732238085 -1.7443192095 0.4892484712 H 0.8664701039 2.0209138581 -1.0221423700 H 0.0933855186 0.8034747517 -2.0089893613 H -1.6602581806 2.2536227647 1.4201220223 H -0.1544409138 2.8980593272 0.8052659935 H -2.6593567085 0.2795079392 1.8195679840 H -3.5842646775 0.9798190806 0.4793593662 H -0.8677345519 -1.4446367355 -1.3934512097 H -2.8100431280 2.9325880247 -0.7552988405 H 1.8999668515 -0.7053010882 -2.4301971243 H 1.1058357522 0.4527197491 1.6171487038 H 3.5642093853 -2.3240197565 -1.5522394826 --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 Flupyradifurone CONF19 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 Flupyradifurone CONF19 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 Flupyradifurone CONF19 octanol 0 1