%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization terbinafine CONF44 octanol 1 1 N 1.6943594209 -0.7649193194 -0.5845562711 C 3.0308205619 -0.3316083721 -0.0406515527 C 2.9138896172 0.7949366843 0.9389244017 C 2.5765827791 2.1123434625 0.5091912230 C 2.3993720145 3.1237436111 1.4921344746 C -5.1906684359 -2.7501440187 -1.3107228764 C 0.7890906526 -1.3164587177 0.4776613612 C 3.1130922068 0.5435358651 2.2728739147 C 2.4065700231 2.4664676630 -0.8518533882 C 1.8745556152 -1.7187871930 -1.7051748655 C 2.6052820610 2.8152300501 2.8569693485 C 2.9702490509 1.5566676291 3.2392821686 C 2.0226715438 4.4256644465 1.0904135864 C -5.9021619760 -3.8812503878 -0.5606745233 C -5.2297358131 -3.0202875459 -2.8196689712 C -5.8713194904 -1.4110721409 -1.0054524168 C -0.6149755328 -1.3986167292 -0.0049786116 C 2.0454053544 3.7372542113 -1.2098445032 C 1.8389480763 4.7265962999 -0.2303189815 C -3.7953817103 -2.6884856854 -0.8701941749 C -1.2901654002 -2.5466212723 -0.0965041211 C -2.6469555210 -2.6173487056 -0.5063960204 H 3.6423425363 -0.0689030207 -0.9037514021 H 3.4730676468 -1.2121455609 0.4235940747 H 1.1910419260 -2.2851915301 0.7741502732 H 0.8502118996 -0.6391068554 1.3294882700 H 3.3781182354 -0.4568478053 2.5934577854 H 2.5861891216 1.7444352500 -1.6391747085 H 2.4063405733 -2.5939583442 -1.3404725423 H 2.4478409900 -1.2354424362 -2.4913875716 H 0.9027954335 -2.0106929783 -2.0926713010 H 2.4707234782 3.5962377733 3.5955090153 H 3.1348925605 1.3252538879 4.2831496745 H 1.8838183576 5.1854281371 1.8500790487 H -6.9455574727 -3.9381975825 -0.8760390638 H -5.8857944061 -3.7155608430 0.5173376570 H -5.4364553985 -4.8468495663 -0.7617188975 H -6.2658605920 -3.0669561627 -3.1599453690 H -4.7272951550 -2.2303879213 -3.3795337383 H -4.7517464967 -3.9687057321 -3.0676651714 H -5.8539166809 -1.1892900659 0.0623985446 H -5.3844308045 -0.5877621856 -1.5297418155 H -6.9143992161 -1.4429962402 -1.3253291431 H -1.1008352763 -0.4599545386 -0.2529609671 H 1.9213134796 3.9848340252 -2.2560215887 H 1.5471475359 5.7251068615 -0.5276973441 H -0.8032161968 -3.4828594255 0.1625016659 H 1.2329947789 0.0650499254 -0.9690965254 --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 CONF44 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 CONF44 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 CONF44 octanol 1 1