%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization Cyfluthrin_beta CONF25 octanol 0 1 Cl -2.2371503218 -0.6328731957 1.5900691981 Cl -4.2524258542 -1.1431831535 -0.4081356888 F 3.2302633566 -3.0855862676 -0.6711175546 O 1.1279759105 2.6883597544 0.1740613890 O 1.3474791492 2.5575384887 -2.0417403087 O 1.3205427956 -2.3063645609 1.0851296823 N 3.1104144362 3.0110211827 2.7868991108 C -1.7825528311 3.4726457095 -0.2772229946 C -1.6739479191 1.9931473904 -0.0584337309 C -0.8332840538 2.6673912468 -1.1386957628 C -1.2826931186 4.3919076505 0.8125501238 C -2.9814999021 4.0364681353 -1.0032690624 C -2.7094814849 1.0418445935 -0.4756474305 C 0.6371377958 2.6450926741 -1.0729013821 C -3.0114752778 -0.0885929027 0.1524952632 C 2.5055328007 2.3708848627 0.3275503718 C 2.7477165935 0.9000421118 0.0913642368 C 2.8288657626 2.7395564938 1.7070426681 C 1.9299995294 -0.0337566445 0.7204240340 C 3.7305030264 0.4829475792 -0.7913884684 C 2.0960461818 -1.3790943840 0.4591929772 C 3.9130438651 -0.8689056465 -1.0469039782 C 3.0900313946 -1.7815480048 -0.4258189438 C 0.3211321041 -2.9187362498 0.3733814737 C -0.2170112831 -4.0657613265 0.9415748272 C -0.1676568875 -2.4253705367 -0.8286596333 C -1.2537753330 -4.7224234916 0.2975305743 C -1.2053840131 -3.0975030380 -1.4614361338 C -1.7524102656 -4.2449977935 -0.9077207530 H -1.1264200807 1.7155231927 0.8340812184 H -1.1748866653 2.5173214904 -2.1565280482 H -2.1252869700 4.7037598192 1.4324249981 H -0.5522834232 3.9309921580 1.4725563971 H -0.8381926375 5.2936724223 0.3875529263 H -3.2875052010 3.4384269917 -1.8610917851 H -3.8346352564 4.1143835503 -0.3269353383 H -2.7584699966 5.0391900558 -1.3718993345 H -3.2718458592 1.2636751711 -1.3749922736 H 3.1352937100 2.9743713337 -0.3337806809 H 1.1537861673 0.2704071189 1.4132668989 H 4.3588583606 1.2090737898 -1.2905061972 H 4.6775038718 -1.2082540832 -1.7334475287 H 0.1737968680 -4.4383436204 1.8803180376 H 0.2325149296 -1.5236350260 -1.2745831817 H -1.6700312037 -5.6175325638 0.7417296781 H -1.5881246088 -2.7106009349 -2.3970397825 H -2.5601356203 -4.7621832920 -1.4085494452 --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 Cyfluthrin_beta CONF25 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 Cyfluthrin_beta CONF25 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 Cyfluthrin_beta CONF25 octanol 0 1