%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization terbinafine CONF51 octanol 1 1 N 1.0266794312 -0.5308901337 0.6978373417 C 2.2400302312 -0.0989011432 1.4783793776 C 3.0901526509 0.8598229221 0.7040072573 C 2.6899814011 2.2183286570 0.5331080281 C 3.5018323079 3.0716673502 -0.2620361442 C -5.4975860623 -2.9805554814 -1.1426294539 C 0.0447378328 -1.2517357141 1.5791543887 C 4.2587614902 0.4171620526 0.1388659067 C 1.5222350495 2.7642289250 1.1199958000 C 1.3866878973 -1.3336505798 -0.4956631129 C 4.6922275707 2.5675632368 -0.8352338624 C 5.0703903289 1.2718940466 -0.6298859818 C 3.1114611524 4.4155720255 -0.4619034932 C -5.3239888233 -3.7177753612 -2.4755966060 C -6.0971079340 -1.5918509681 -1.3878597180 C -6.4166697742 -3.7874585376 -0.2187734426 C -1.2794396607 -1.3872848534 0.9153488207 C 1.1738663671 4.0716429254 0.9136034944 C 1.9703530440 4.9066630827 0.1083046592 C -4.1866073020 -2.8338363011 -0.5047467416 C -1.8239744322 -2.5677727908 0.6096515852 C -3.1030285198 -2.7057464168 0.0110895921 H 2.7894938306 -1.0065598837 1.7246201090 H 1.8772507477 0.3339617025 2.4095595413 H 0.4863997969 -2.2150119274 1.8337646600 H -0.0465551718 -0.6578537888 2.4892622381 H 4.5623297918 -0.6131681934 0.2799233996 H 0.8930330235 2.1594954383 1.7609914693 H 2.0391942098 -0.7531315136 -1.1404101220 H 0.4828530080 -1.5894637888 -1.0402841884 H 1.8927987095 -2.2386582675 -0.1691996110 H 5.3033224028 3.2289491577 -1.4372446302 H 5.9862213335 0.8922978024 -1.0623925029 H 3.7369394715 5.0536097054 -1.0741769980 H -4.6730187252 -3.1655536091 -3.1543735681 H -6.2937111703 -3.8373551248 -2.9620680517 H -4.8969604042 -4.7104832672 -2.3288468964 H -6.2315362680 -1.0454664900 -0.4535371420 H -5.4624103477 -0.9935857121 -2.0425544225 H -7.0746812506 -1.6882486690 -1.8634314945 H -6.0139900463 -4.7823191190 -0.0250425676 H -6.5583755961 -3.2861306874 0.7394341412 H -7.3969504606 -3.9058266116 -0.6838919994 H -1.8184016212 -0.4680114642 0.7094948429 H 0.2797819981 4.4678366188 1.3771002373 H 1.6800333910 5.9366327078 -0.0498825208 H -1.2791921898 -3.4835705622 0.8213571672 H 0.5602108182 0.3165444894 0.3601613716 --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 terbinafine CONF51 octanol 1 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 terbinafine CONF51 octanol 1 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 terbinafine CONF51 octanol 1 1