%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization terbinafine CONF64 octanol 0 1 N -1.2434827600 -0.6297898600 0.3945179577 C -2.6685283498 -0.3683546004 0.2753907315 C -3.0699568114 0.9819835509 0.8063328541 C -2.6011505409 2.1854440233 0.2004235055 C -3.0172427059 3.4363487091 0.7328976729 C 5.4065726273 -3.0379916322 -1.0377626752 C -0.8633269966 -1.8282712018 -0.3330637072 C -3.9169510021 1.0634360603 1.8815400598 C -1.7451017082 2.1910419172 -0.9282281445 C -0.8142971296 -0.6861909508 1.7749148114 C -3.8911925881 3.4665920577 1.8451620998 C -4.3350848472 2.3033487187 2.4044963869 C -2.5575911753 4.6343100624 0.1371041567 C 6.0637616588 -1.8537710950 -0.3185316798 C 5.6462355084 -2.9238261024 -2.5475847690 C 5.9939977861 -4.3535082822 -0.5162294403 C 0.6087416696 -1.8777581494 -0.5748318481 C -1.3233778182 3.3668888206 -1.4877152060 C -1.7277443779 4.6036785920 -0.9485883573 C 3.9651277971 -3.0124235977 -0.7726396339 C 1.3852462381 -2.9216154041 -0.2724476426 C 2.7798874789 -2.9674549278 -0.5469572780 H -3.2688265021 -1.1372301428 0.7884990097 H -2.9343827527 -0.4320500694 -0.7842886101 H -1.2002912320 -2.7522705022 0.1654145424 H -1.3631900557 -1.8014225429 -1.3074000395 H -4.2746641742 0.1509041116 2.3439939293 H -1.4105856251 1.2539820617 -1.3498701490 H -1.3107900103 -1.4832776310 2.3503904755 H -1.0119529702 0.2601764831 2.2787456956 H 0.2609743153 -0.8592533009 1.8296114088 H -4.2038452959 4.4251949340 2.2418324135 H -5.0069548278 2.3249004439 3.2529310667 H -2.8771748641 5.5811237892 0.5562563460 H 5.9034329677 -1.9051027794 0.7591996388 H 5.6650729141 -0.9027138166 -0.6739945017 H 7.1404927002 -1.8560710956 -0.4990637023 H 6.7177927976 -2.9333444836 -2.7572242352 H 5.1916272533 -3.7557005473 -3.0873039069 H 5.2342361703 -1.9963238811 -2.9474604835 H 5.5458584671 -5.2144256436 -1.0142543404 H 7.0698751456 -4.3819375405 -0.6998104074 H 5.8338318066 -4.4630401008 0.5572161717 H 1.0454702202 -1.0032492718 -1.0478712786 H -0.6703966667 3.3478675251 -2.3510500104 H -1.3819332568 5.5259699021 -1.3973386386 H 0.9518514154 -3.7958808616 0.2062048754 --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 CONF64 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 terbinafine CONF64 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 terbinafine CONF64 octanol 0 1