%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization Fenamiphos CONF181 octanol 0 1 S -4.8528367649 -0.9571152594 -0.0298691640 P 1.9456789405 0.6759339935 0.6245491586 O 0.6524842794 1.2042235980 -0.2025619520 O 2.9761420142 1.5298119266 -0.2443972853 O 1.9115461597 0.9413098409 2.0818334364 N 2.1847097302 -0.9023099743 0.2764977054 C 2.3099742709 -1.4816615998 -1.0600863693 C 1.1273350106 -2.3856943986 -1.3741283537 C 3.6336294107 -2.2210377225 -1.1869778095 C -0.6081828997 0.6738150370 -0.1288972642 C -2.3614432878 -0.5782041866 0.9649237695 C -1.0660614866 -0.0738253892 0.9479100075 C 4.3619301053 1.5691086996 0.1474636546 C -1.4474709711 0.9315485538 -1.1991293520 C -3.2145272058 -0.3087214720 -0.1160007303 C -2.7445964422 0.4451887686 -1.1868079387 C -2.8281023408 -1.3890196855 2.1350262299 C 4.6674928104 2.8213658243 0.9311264977 C -5.6463804833 -0.2821580373 -1.4972199446 H 2.3106267734 -0.6564532915 -1.7757632240 H 2.1180553633 -1.5577683398 1.0432636255 H 1.0764340955 -3.2228197083 -0.6738940917 H 0.1837544061 -1.8417210531 -1.3192897447 H 1.2166549046 -2.7998990336 -2.3795264144 H 4.4774956899 -1.5558842085 -0.9986151358 H 3.7513062288 -2.6358351662 -2.1891728317 H 3.6907927779 -3.0492557287 -0.4767007755 H -0.4330200021 -0.2655817078 1.8051627021 H 4.6309852562 0.6772250947 0.7201890699 H 4.9341033475 1.5396925109 -0.7796551974 H -1.0939302316 1.5129756919 -2.0413191988 H -3.3792338140 0.6655875389 -2.0337944519 H -3.1316261535 -2.3946289909 1.8342370574 H -2.0405996006 -1.4937103023 2.8798169701 H -3.6888448321 -0.9295683298 2.6267484917 H 4.1282894323 2.8460735928 1.8780906615 H 5.7349406415 2.8569273872 1.1528339382 H 4.4156668991 3.7179384302 0.3638973897 H -5.6464743831 0.8071152089 -1.4966224789 H -6.6808036468 -0.6219145958 -1.4615362081 H -5.1998868111 -0.6534694824 -2.4184579695 --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 Fenamiphos CONF181 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 Fenamiphos CONF181 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 Fenamiphos CONF181 octanol 0 1