%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization terbinafine CONF15 octanol 1 1 N 2.3888608175 -1.2887531901 -0.3157869192 C 1.9206142568 -0.7799324126 1.0223272096 C 2.2816343155 0.6548681713 1.2536520667 C 1.5170016760 1.7110393663 0.6728798007 C 1.9198398292 3.0532002917 0.9106375279 C -4.6879053727 -1.7723253957 -1.0282815775 C 1.6746981068 -2.5576294958 -0.7025669879 C 3.3555659626 0.9534309952 2.0538580968 C 0.3651624775 1.4914897869 -0.1220981431 C 3.8600926568 -1.4705266048 -0.3562542416 C 3.0389761091 3.3113053349 1.7358166628 C 3.7349452804 2.2848287590 2.3064073863 C 1.1875782201 4.1136091237 0.3286810617 C -5.2860517596 -2.7308124859 -2.0641950315 C -4.7514846052 -0.3329804583 -1.5520884586 C -5.4602056926 -1.8822689927 0.2905716051 C 0.2554571528 -2.2813702594 -1.0529857586 C -0.3270007650 2.5389864624 -0.6669724236 C 0.0912400121 3.8651511121 -0.4490562769 C -3.2870509288 -2.1305479641 -0.7914045956 C -0.7711288672 -2.7007268224 -0.3081355575 C -2.1277904398 -2.4056058881 -0.5984096223 H 2.3799391776 -1.4266925266 1.7688958173 H 0.8445826830 -0.9383723284 1.0678648679 H 2.2153577015 -2.9645062249 -1.5572146863 H 1.7739040133 -3.2486872333 0.1344294356 H 3.9222121228 0.1483537404 2.5063193626 H 0.0027597710 0.4875814214 -0.3015256259 H 4.1512462302 -1.7539499658 -1.3638203144 H 4.1382908128 -2.2518457170 0.3463606707 H 4.3483194165 -0.5382203414 -0.0889822719 H 3.3299880514 4.3391618241 1.9158255553 H 4.5831758367 2.4856585064 2.9468331706 H 1.5088285045 5.1313431021 0.5143267995 H -4.7562206465 -2.6711403725 -3.0157147196 H -6.3315491375 -2.4737880647 -2.2444423261 H -5.2487767791 -3.7647273442 -1.7190852458 H -4.3313068836 0.3712733706 -0.8327467541 H -4.2058084898 -0.2253672554 -2.4903072415 H -5.7897098739 -0.0484530707 -1.7325100647 H -5.0503840063 -1.2143090388 1.0492748141 H -6.5053926701 -1.6098381918 0.1330242574 H -5.4335598889 -2.8990890166 0.6841737042 H 0.0771699106 -1.7036113878 -1.9542821292 H -1.2066600440 2.3447962022 -1.2671534619 H -0.4636045065 4.6834821360 -0.8883878460 H -0.5806725217 -3.2870292336 0.5868009968 H 2.1564627596 -0.5865184878 -1.0248803188 --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 CONF15 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 CONF15 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 CONF15 octanol 1 1