%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization benfuresate CONF22 octanol 0 1 S -2.6750713910 0.4836023740 -0.2206311526 O 3.4509704235 -1.1798261397 0.9053251156 O -1.5573317757 -0.3105698968 -1.0950434326 O -2.0391666783 1.5829099321 0.4778321244 O -3.7256429961 0.7461568232 -1.1785375350 C 3.1148929823 1.0675732707 0.1386883435 C 1.9067987727 0.1888161334 -0.0663856002 C 4.1668928462 -0.0134903132 0.4624727332 C 2.1880950515 -1.0703474233 0.4472505208 C 2.8762676610 1.9896669970 1.3371481196 C 3.5037753582 1.8795813596 -1.0885293730 C 0.6568413357 0.4745457987 -0.5715445962 C 1.2450958490 -2.0809453177 0.4712094337 C -0.2983674351 -0.5370657689 -0.5455050330 C -0.0189856809 -1.7939008415 -0.0337282980 C -3.2237182093 -0.7387860482 0.9558445596 C -4.3629279645 -0.1884234606 1.7965565552 H 4.7422563653 -0.2822189107 -0.4294192429 H 4.8629715573 0.2818623868 1.2478945523 H 3.7638353987 2.5916592441 1.5435779591 H 2.0470226701 2.6717009215 1.1421223347 H 2.6375949303 1.4253332128 2.2405213746 H 2.7399189089 2.6216800279 -1.3257277062 H 4.4383463906 2.4174547030 -0.9159923872 H 3.6396962464 1.2441752609 -1.9646912655 H 0.4263326375 1.4482872842 -0.9861060005 H 1.4726286009 -3.0626990220 0.8651096231 H -0.7821082120 -2.5620774808 -0.0423814385 H -3.5326165230 -1.6126572934 0.3813333198 H -2.3657992460 -1.0099654952 1.5727114395 H -4.0591301052 0.6829668918 2.3746349961 H -5.2264654574 0.0750341455 1.1879048534 H -4.6747121697 -0.9603602040 2.4984476039 --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 benfuresate CONF22 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 benfuresate CONF22 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 benfuresate CONF22 octanol 0 1