%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization Silafluofen CONF19 octanol 0 1 Si -4.0938592406 0.8734938913 0.7442136798 F 1.9910037867 -1.8083191137 1.3049765128 O 1.7357562241 2.4672706322 1.1127980980 O 1.6408899302 -0.1532188579 -0.8454040792 C -4.1554415287 -0.8524903664 -0.0161293095 C -3.6107018016 -0.9075646425 -1.4511799184 C -2.2824814275 1.3721518936 0.8732641147 C -4.8544567140 0.8241758399 2.4656696792 C -5.0075174992 2.1051683064 -0.3454709407 C -2.7317893247 -2.1321933353 -1.7313090948 C -1.4614096456 0.8361626809 1.8648591890 C -1.6812804069 2.2640040783 -0.0224811241 C -1.4560349208 -2.0975634402 -0.9359725537 C -0.1168396878 1.1679051023 1.9817634835 C -0.3444416930 2.6085498715 0.0708779170 C 0.4505830222 2.0677888502 1.0822495904 C -0.4502675014 -1.1940119132 -1.2802203024 C -1.2631226045 -2.9063346515 0.1785602466 C 0.7076227901 -1.0974815754 -0.5315737860 C -0.1034360809 -2.8197737685 0.9410565958 C 0.8672574386 -1.9139994469 0.5810849203 C 2.5959010940 1.9430100687 2.1167041264 C 3.9522401136 2.5839049517 1.9598883989 C 2.8654186933 -0.5273581096 -1.3184800774 C 3.8193094723 0.4816232392 -1.3924833534 C 3.1697018463 -1.8167658391 -1.7362611698 C 5.0864376171 0.1917300399 -1.8727476872 C 4.4467063861 -2.0905653448 -2.2118801229 C 5.4113133085 -1.0964788368 -2.2804668396 H -3.5691501595 -1.4995428079 0.6461685544 H -5.1728769777 -1.2531913249 0.0199650208 H -3.0223503996 -0.0152288297 -1.6930562216 H -4.4434253743 -0.9018861188 -2.1580928426 H -4.8031482067 1.7953411821 2.9622465451 H -5.9071719093 0.5349088000 2.4215463412 H -4.3514697750 0.1005807836 3.1110412279 H -4.6233669562 2.1233941760 -1.3675896200 H -6.0678199447 1.8486964469 -0.4079318388 H -4.9447601274 3.1228629397 0.0457433582 H -3.2880013837 -3.0450998353 -1.5042748488 H -2.4953134089 -2.1645731168 -2.7982842878 H -1.8664591097 0.1342552966 2.5862370448 H -2.2654785997 2.7123189448 -0.8183253400 H 0.4648849422 0.7186034323 2.7752352998 H 0.0924932582 3.3027270024 -0.6372695890 H -0.5662464401 -0.5445056489 -2.1407583026 H -2.0265533189 -3.6187496372 0.4656593069 H 0.0388348937 -3.4470205318 1.8119625204 H 2.6715158905 0.8552062253 2.0193241888 H 2.1911451011 2.1586614162 3.1113137594 H 3.8996303646 3.6671382030 2.0744687991 H 4.6227432196 2.2003347128 2.7291507391 H 4.3974572621 2.3578306142 0.9903944181 H 3.5651598788 1.4861917671 -1.0766840410 H 2.4314209028 -2.6083379836 -1.7061059632 H 5.8240867710 0.9825238028 -1.9244345742 H 4.6815104959 -3.0981613267 -2.5315131346 H 6.4036000337 -1.3211678527 -2.6494482374 --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 Silafluofen 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 Silafluofen 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 Silafluofen CONF19 octanol 0 1