%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization methiozolin CONF18 octanol 0 1 S 2.6772568888 0.7857443074 -1.3658547615 F -1.6084896082 -0.3757137484 -2.7204889294 F -2.2872063425 -1.7689124239 1.7003594793 O -1.0827465882 1.1537651866 1.7056307168 O -2.7793605411 1.2824114159 -0.8367978112 N 0.1090725513 0.5013467900 1.5943465532 C -1.1488211874 2.2568276592 0.7674506370 C 0.0066294623 1.9768057662 -0.1937365488 C -2.5338283120 2.2688099723 0.1297297700 C 0.7406844167 0.9125621627 0.5640400325 C -0.9424786964 3.5424863529 1.5510382784 C 2.0129431305 0.3528163388 0.1701217123 C 2.8161989548 -0.5505092568 0.8300191809 C -3.1352493192 -0.0095243762 -0.3943585092 C -1.9939675406 -0.9896490747 -0.4923123683 C 3.9640331659 -0.8812535477 0.0605976104 C 2.5470536035 -1.1243951633 2.1818563507 C 4.0206296688 -0.2408447213 -1.1390985558 C -1.2564659688 -1.1217316899 -1.6635123464 C -1.6054678033 -1.8216982375 0.5463703564 C -0.1840121455 -1.9779615120 -1.8026037367 C -0.5508176623 -2.7104017075 0.4601593895 C 0.1664891571 -2.7746338526 -0.7227619428 H 0.6223144241 2.8621886276 -0.3625366705 H -0.3165259548 1.6132555539 -1.1720527990 H -2.6496881766 3.2246514974 -0.3866601881 H -3.2901885105 2.2441274090 0.9252872717 H -0.9380108193 4.4032235458 0.8821253643 H -1.7346099606 3.6916157237 2.2868438690 H 0.0118412455 3.5279711343 2.0797931597 H -3.9525353924 -0.3522157777 -1.0355494652 H -3.5319153684 0.0144284946 0.6230310156 H 4.7220078283 -1.5747724720 0.3986902420 H 3.3938804302 -1.7211403848 2.5186292704 H 2.3655589971 -0.3456467632 2.9235206033 H 1.6652525369 -1.7663716325 2.1803147517 H 4.7839989634 -0.3198936911 -1.8985251089 H 0.3583395393 -2.0225791365 -2.7375675316 H -0.2933439222 -3.3314285491 1.3077747780 H 1.0034379323 -3.4543643862 -0.8076770332 --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 methiozolin CONF18 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 methiozolin CONF18 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 methiozolin CONF18 octanol 0 1