%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization Pyrifluquinazon CONF14 octanol 0 1 F 2.7169031126 -1.1912813991 -0.7608873796 F 3.3114224342 2.2595314807 -0.6336453371 F 2.9160592997 0.9409915293 -2.2887731054 F 4.7267325738 0.7237332955 -1.1555071278 F 4.4829449529 -0.9261365462 1.0585927863 F 2.5980714522 -0.8106909028 2.0727612370 F 3.7673291434 0.9742721258 1.7597622995 O -4.7651857931 0.4780538386 0.5399683332 O -2.3712704650 3.8266559740 0.4545955628 N -3.2819538772 -0.3247346185 -0.9710196768 N -2.8014401071 1.6347268135 0.1522658202 N -3.9539321465 -1.5167738176 -1.1814853184 N -0.4228400023 -2.4495933131 1.5542608293 C -1.0144238020 0.4170038686 -0.8555718897 C -2.0922243973 -0.0725874869 -1.7673082250 C -1.4212876570 1.3021655770 0.1307959443 C 1.2297993008 0.4792567498 -0.0012710023 C 2.6680491103 0.0319158967 -0.1374156282 C 0.3017005023 -0.0019823248 -0.9188147524 C -0.5099944186 1.7671026673 1.0670238487 C 0.8130289989 1.3685198004 0.9849480426 C -3.7137079644 0.5671453571 -0.0582501403 C 3.4296993235 1.0076605023 -1.0644428613 C 3.3935173978 -0.1828899511 1.2138533886 C -3.2047534039 2.9634339361 0.2976930570 C -3.8077205976 -2.4636172522 -0.0772203651 C -2.3574088008 -2.7585603866 0.1662408676 C -4.6673932629 3.2846372758 0.2167323109 C -1.5941847529 -3.4916138732 -0.7357816677 C -1.7095275939 -2.2576348819 1.2887556984 C -0.2503546975 -3.6949714663 -0.4741981609 C 0.2888510279 -3.1528827439 0.6842263457 H -2.3017076353 0.6626466234 -2.5521212772 H -1.8111986447 -1.0013956705 -2.2550295924 H 0.5816977471 -0.7064553989 -1.6900606176 H -0.8129399384 2.4204124090 1.8708789609 H 1.4942756545 1.7668182689 1.7225769921 H -4.9319908765 -1.3292606546 -1.3703710563 H -4.3368538555 -3.3684722025 -0.3825103757 H -4.2732927926 -2.1186611556 0.8514936282 H -5.1607560593 2.8160753210 -0.6330766738 H -4.7671026868 4.3637202469 0.1256812173 H -5.1851752782 2.9676650746 1.1210138034 H -2.0473600317 -3.8989148670 -1.6321294272 H -2.2687147450 -1.6753413670 2.0154620524 H 0.3725199293 -4.2632233863 -1.1520639582 H 1.3364273803 -3.3015899925 0.9200259215 --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 CONF14 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 CONF14 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 CONF14 octanol 0 1