%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization Silafluofen CONF41 octanol 0 1 Si -3.6001627700 1.3164623830 0.7268958152 F 1.7901336734 -3.9229770360 0.2626688067 O 2.2319938253 2.8910924102 0.3199604593 O 1.6749720033 -1.7324049847 -1.3936957272 C -3.6802445311 -0.5039181273 0.2146232985 C -3.5154375268 -0.7176773261 -1.2901481817 C -1.8062205525 1.8745060410 0.5761404037 C -4.1714746396 1.5072118703 2.5098784279 C -4.6815079280 2.3523880158 -0.4141966511 C -3.1863414596 -2.1593151309 -1.6835463760 C -0.9823908374 2.0177995860 1.6991633318 C -1.2100164337 2.0990225854 -0.6648796460 C -1.8606173523 -2.6329432401 -1.1507004343 C 0.3530370310 2.3610622954 1.5916617802 C 0.1335494928 2.4296034838 -0.8009911832 C 0.9268889745 2.5662402916 0.3354522525 C -0.6867226692 -1.9497912367 -1.4704769867 C -1.7708646999 -3.7454342546 -0.3222763967 C 0.5401062094 -2.3768499465 -0.9957555940 C -0.5456528782 -4.1865135352 0.1627256439 C 0.5975587069 -3.5045089431 -0.1843106089 C 2.8863383482 3.0711072697 -0.9291491010 C 4.3142643784 3.4725109172 -0.6575063464 C 2.4967186948 -1.1609472226 -0.4613211803 C 2.0775051006 -0.8200484432 0.8172549101 C 3.7983949026 -0.9007870813 -0.8732662683 C 2.9857532905 -0.2387025796 1.6925461456 C 4.6892710493 -0.3125298038 0.0101777889 C 4.2912127415 0.0155491438 1.3001235453 H -2.8898516857 -1.0278741962 0.7645957043 H -4.6215792832 -0.9517374065 0.5510580295 H -2.7340463245 -0.0667946572 -1.6933184477 H -4.4341663955 -0.4180633081 -1.8011155480 H -4.0770504268 2.5356891019 2.8641688639 H -5.2240128718 1.2293424494 2.6036687440 H -3.6120510276 0.8683176605 3.1963699971 H -4.3405548547 2.3196507179 -1.4512324346 H -5.7160944528 2.0010056238 -0.4041779089 H -4.6904832055 3.4014248147 -0.1104649252 H -3.9763143296 -2.8271097137 -1.3310872303 H -3.1826295224 -2.2347725640 -2.7752335861 H -1.3861516808 1.8609534973 2.6931988700 H -1.7969403870 2.0206740833 -1.5733853846 H 0.9639454656 2.4702509409 2.4798393202 H 0.5366186309 2.5805214171 -1.7934440934 H -0.7136733859 -1.0750433770 -2.1104315488 H -2.6683797229 -4.2874531276 -0.0518014015 H -0.4796835513 -5.0587744483 0.8005776888 H 2.3830067712 3.8484614971 -1.5138881229 H 2.8504845700 2.1429620786 -1.5101707554 H 4.3673765782 4.4142839055 -0.1099427453 H 4.8473105200 2.7104628822 -0.0886728540 H 4.8372849635 3.6081222691 -1.6043377786 H 1.0584790025 -0.9931181088 1.1402669013 H 4.1091256739 -1.1654286977 -1.8764277365 H 2.6591096565 0.0218397606 2.6910092405 H 5.7038288780 -0.1170169452 -0.3128041456 H 4.9913362037 0.4683741242 1.9896925931 --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 CONF41 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 CONF41 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 CONF41 octanol 0 1