%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq Optimization Isoxathion CONF49 gas 0 1 S -1.6355069569 -1.3323542166 1.9427296421 P -2.2974615652 -0.5740582085 0.3255900646 O -1.2343669229 -0.5669334731 -0.9280308420 O -2.7620221421 0.9335238708 0.4434569673 O -3.5135009269 -1.2936668894 -0.4099806464 O 1.4860777649 1.4490598183 -1.1135179822 N 0.1761609335 1.1851296854 -1.3407281880 C 2.0609422335 0.4382844895 -0.4529190172 C 3.4763769168 0.5489882929 -0.1357466256 C -0.0269729538 0.0149957070 -0.8169352688 C 1.1323289938 -0.5265569161 -0.2243041222 C -3.2893992609 1.6980906797 -0.6596447420 C -3.7832494185 -2.6941863621 -0.2673185600 C 4.2016470282 1.6989314604 -0.4472689902 C 4.1265483648 -0.5149389281 0.4891061919 C 5.5493028510 1.7759631868 -0.1378959244 C 5.4724992598 -0.4327036164 0.7957188924 C -2.7911736258 3.1171159656 -0.5442483759 C -2.8126729052 -3.5557251107 -1.0422146877 C 6.1891693634 0.7139828412 0.4834889518 H 1.2276680981 -1.4653347425 0.2907349231 H -2.9819427359 1.2687986918 -1.6151625734 H -4.3781267553 1.6495346367 -0.6038605285 H -3.7740239900 -2.9578413305 0.7925810025 H -4.7992172959 -2.8205935586 -0.6393325687 H 3.7174346450 2.5365253883 -0.9304165856 H 3.5793147622 -1.4154698551 0.7357935340 H -3.2249747207 3.7180629991 -1.3439608603 H -3.0774529859 3.5652590782 0.4064904843 H -1.7077462899 3.1553648997 -0.6434009282 H -3.1284695360 -4.5975985529 -0.9811791437 H -2.7779722933 -3.2743365838 -2.0939504833 H -1.8053665573 -3.4928861243 -0.6313293845 H 6.1018613391 2.6730328319 -0.3832812084 H 5.9635942995 -1.2664676027 1.2793521855 H 7.2419576150 0.7787360023 0.7236427823 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx Wavefunction Isoxathion CONF49 gas 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) Electronic spectrum Isoxathion CONF49 gas 0 1 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read Single Point Isoxathion CONF49 gas 0 1