%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization imazethapyr CONF16 octanol 0 1 O 3.2554498336 2.5971790154 -0.0251690323 O -0.5643078867 -2.5222061161 -1.4993758293 O -0.3982997787 -2.7666081362 0.7204667903 N 1.3517388177 -0.3702107608 -0.3683074171 N 1.0841501989 1.8239223676 -0.0225994800 N -1.6453883295 1.5055307689 0.0361987340 C 2.6829187667 0.2157864830 -0.3475180242 C 3.5258967769 -0.3823912213 0.8029778617 C 2.4394806559 1.7062327362 -0.1082303494 C 3.3511882217 0.0438603063 -1.7105663112 C 2.9177712168 -0.1004787673 2.1735658036 C 3.7452676876 -1.8800402392 0.6275343290 C 0.5218409364 0.5727232436 -0.1767706597 C -0.9314184125 0.3996741766 -0.1009876449 C -1.5158454874 -0.8644412308 -0.1616886766 C -3.6589228576 0.2132658314 0.0607788793 C -2.8941416055 -0.9415259550 -0.0787248897 C -2.9649939922 1.4175318889 0.1135663445 C -5.1555151746 0.1149336685 0.1526559614 C -0.7340221977 -2.1372513552 -0.2486397150 C -5.9034020522 1.4342085294 0.2270311268 H 4.4987580844 0.1184308354 0.7528142515 H 3.3959927779 -1.0071134989 -1.9907770650 H 2.7970515918 0.5687087260 -2.4902996955 H 4.3670853162 0.4393993653 -1.6912726247 H 1.9287698957 -0.5500560299 2.2794972423 H 3.5494836749 -0.5266282460 2.9546389005 H 2.8316934191 0.9660258881 2.3892217562 H 4.2481126937 -2.1262941960 -0.3077216531 H 2.8020811708 -2.4276618100 0.6588734174 H 4.3724638640 -2.2601890944 1.4357120605 H 0.5642168896 2.6777403024 0.1249275883 H -3.3850601043 -1.9076650536 -0.1198752092 H -3.4919476823 2.3574235797 0.2244995970 H -5.5119007588 -0.4572252034 -0.7084617802 H -5.4028545632 -0.4937739724 1.0271882131 H -6.9762519801 1.2479434620 0.2722208145 H -5.7175320198 2.0594100320 -0.6474644314 H -5.6368884840 2.0086995099 1.1152876844 H -0.0757453486 -3.3620056385 -1.5335376056 --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 imazethapyr CONF16 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 imazethapyr CONF16 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 imazethapyr CONF16 octanol 0 1