%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization Pyrifluquinazon CONF13 octanol 0 1 F 2.7250527909 -1.3619872178 0.5471862163 F 2.7511656040 -0.2984856046 -2.0933781959 F 4.5913707209 -0.6052570515 -1.0381779414 F 3.8331460011 1.3868998112 -1.3001633517 F 2.8131203880 0.3455507469 2.5805731943 F 3.3398146263 2.0032967441 1.3123178574 F 4.6852436298 0.3361066094 1.5355238138 O -4.7723163022 0.4706118115 -0.4206286064 O -2.3919971161 3.7541139738 0.2627690100 N -3.2725043785 -0.5964224313 0.8968753168 N -2.8078289207 1.5428747895 0.1565182077 N -3.9157343627 -1.8212168075 0.8557481142 N -0.6148287486 -1.7841011182 -2.2697371927 C -1.0123207000 0.1805779285 0.9483640489 C -2.0910808701 -0.4855637340 1.7371119046 C -1.4216403657 1.2287223895 0.1377448750 C 1.2493756730 0.4407903431 0.1736322918 C 2.6894033796 -0.0176509939 0.2572491149 C 0.3096401888 -0.2236444975 0.9564387742 C -0.5011978747 1.8735614959 -0.6744691100 C 0.8299839888 1.4908980495 -0.6373463197 C -3.7149986963 0.4511816869 0.1738834048 C 3.4818516498 0.1234321885 -1.0668462642 C 3.4036430166 0.6820709588 1.4378806982 C -3.2221136443 2.8741192073 0.2409280719 C -3.8175881656 -2.4920226269 -0.4413750891 C -2.3835841707 -2.5998926146 -0.8647686568 C -4.6879336294 3.1766777302 0.3405158895 C -1.4961119854 -3.4777325180 -0.2528195176 C -1.8777078233 -1.7738142718 -1.8616316163 C -0.1761211579 -3.5001074200 -0.6691549605 C 0.2153643285 -2.6333876728 -1.6797796253 H -1.8034922298 -1.4875221416 2.0431894490 H -2.3169758642 0.0865064759 2.6441357624 H 0.5837930778 -1.0605132882 1.5841840485 H -0.7972237726 2.6595981526 -1.3518303255 H 1.5125248697 2.0368039336 -1.2718426530 H -4.8851274019 -1.7110588818 1.1313684321 H -4.3956870720 -1.9967309499 -1.2275145618 H -4.2520810951 -3.4839020818 -0.3028738567 H -5.1939538734 2.5873716813 1.1034320788 H -5.1909471940 2.9979014570 -0.6080397507 H -4.7920790809 4.2297993881 0.5903000450 H -1.8351613219 -4.1395144593 0.5357357701 H -2.5393005631 -1.0717842876 -2.3611802705 H 0.5418045271 -4.1748561864 -0.2228060965 H 1.2414070673 -2.6341714949 -2.0282594736 --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 Pyrifluquinazon CONF13 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 Pyrifluquinazon CONF13 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 Pyrifluquinazon CONF13 octanol 0 1