%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization Diazinon CONF122 water 0 1 S -1.5104966281 -0.4983907144 -2.3199331313 P -1.6199168707 0.4467596709 -0.6611373442 O -0.3730318691 1.4320764515 -0.2624206025 O -2.7816649321 1.5257248267 -0.6789770009 O -1.7552575056 -0.3761031852 0.6910411857 N 1.1537557822 -0.2768105430 -0.1237085813 N 3.4035876537 0.1764884453 0.3953404670 C 2.7467176282 -2.1015850772 -0.1121691040 C 2.4153848045 -0.6473933147 0.0788680697 C 2.7160600941 -2.4428144751 -1.6028819379 C 1.8210427378 -3.0194892965 0.6776125545 C 0.8893027221 1.0049547021 -0.0297267061 C 3.1205588762 1.4774165145 0.5098637686 C 1.8396162998 1.9567597436 0.2911117113 C 4.2268970824 2.4079595927 0.8759387045 C -3.2520748614 2.2462404525 0.4872209814 C -2.1998921434 -1.7449558099 0.7678875239 C -4.4431364154 1.5610430924 1.1079653166 C -1.8648659770 -2.2580521204 2.1435106321 H 3.7676155739 -2.2405592515 0.2482411150 H 3.0166846497 -3.4797561495 -1.7582838954 H 3.3971926939 -1.8110711661 -2.1745698304 H 1.7137887708 -2.3205685341 -2.0165858880 H 0.7923022555 -2.9587541744 0.3204039311 H 1.8265894885 -2.7807122040 1.7420444369 H 2.1465531098 -4.0549562969 0.5703198567 H 1.5958795432 3.0070860018 0.3692972524 H 4.3813459346 3.1483960014 0.0900309000 H 3.9842170237 2.9563670971 1.7866120202 H 5.1588738630 1.8704039873 1.0320552169 H -2.4476555828 2.3797489416 1.2125067242 H -3.5241814698 3.2327993246 0.1154645402 H -3.2745400311 -1.7817073585 0.5831809148 H -1.7009210790 -2.3326681124 -0.0043567111 H -5.2329367274 1.3945514666 0.3753774437 H -4.1799440444 0.6060111874 1.5617907323 H -4.8484087179 2.2011609821 1.8924110868 H -2.3586669340 -1.6744948535 2.9208377127 H -2.2048038091 -3.2892900065 2.2336894575 H -0.7895313385 -2.2412995122 2.3236229267 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction Diazinon CONF122 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) Electronic spectrum Diazinon CONF122 water 0 1 --Link1-- %oldchk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point Diazinon CONF122 water 0 1