%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization terbinafine CONF42 octanol 1 1 N 1.6538243493 -0.7728227472 -0.5365515705 C 2.9852240142 -0.3199389116 0.0036962668 C 2.8748278056 0.8455432050 0.9374871101 C 2.5797545130 2.1552316898 0.4555182370 C 2.4407225928 3.2111809832 1.3968319471 C -5.2106168766 -2.8792909788 -1.2629057030 C 0.7323896412 -1.2723340017 0.5384371528 C 3.0609054640 0.6408710074 2.2813601898 C 2.4208113191 2.4604821144 -0.9184371574 C 1.8489058728 -1.7808265166 -1.6073300842 C 2.6327541652 2.9502163127 2.7735023407 C 2.9476492666 1.6946553340 3.2070662048 C 2.1201599975 4.5110514859 0.9427347331 C -5.9290566751 -1.5452270795 -1.0326841939 C -5.9088249038 -3.9914502219 -0.4728646671 C -5.2172731086 -3.2208219832 -2.7578936939 C -0.6649204427 -1.3840311555 0.0389515567 C 2.1139901496 3.7303562860 -1.3278307656 C 1.9521340954 4.7668179129 -0.3895315634 C -3.8222959635 -2.7631834751 -0.8085591135 C -1.3289901466 -2.5413660384 -0.0136247559 C -2.6767516791 -2.6509342423 -0.4450265720 H 3.6054751251 -0.0947619863 -0.8635409263 H 3.4196182702 -1.1831578323 0.5061694041 H 1.1310193480 -2.2240607998 0.8891314006 H 0.7808944468 -0.5524700109 1.3554075025 H 3.2943079652 -0.3539552259 2.6414257013 H 2.5635500752 1.6982246268 -1.6744783123 H 2.3547970119 -2.6465650827 -1.1871097552 H 2.4546635519 -1.3441440699 -2.3965216829 H 0.8842614670 -2.0745309412 -2.0104071218 H 2.5304082485 3.7655312270 3.4794296710 H 3.1025763731 1.4991218924 4.2597316191 H 2.0111548917 5.3049910984 1.6717432965 H -6.9646376283 -1.6178682780 -1.3699095120 H -5.4522370090 -0.7351096255 -1.5859252276 H -5.9383317847 -1.2739468563 0.0237434984 H -5.4167367111 -4.9537090270 -0.6194439018 H -5.9186861415 -3.7750709206 0.5961485725 H -6.9440552461 -4.0890677600 -0.8049927887 H -4.7156173438 -4.1694421186 -2.9528967397 H -6.2460224006 -3.3056873218 -3.1129479671 H -4.7214522588 -2.4475649959 -3.3461355795 H -1.1532157502 -0.4606180259 -0.2568100174 H 2.0015393573 3.9412229407 -2.3833829319 H 1.7052063079 5.7647477070 -0.7271990595 H -0.8350608585 -3.4598293609 0.2921199924 H 1.2008072316 0.0390824524 -0.9669646131 --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 CONF42 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 CONF42 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 CONF42 octanol 1 1