%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization triticonazole_E CONF17 octanol 1 1 O 1.4317224431 -0.7719764595 1.3510090371 N 0.3465848366 1.6381221691 0.4138937482 N -0.5296112451 1.1390578616 1.2901706943 N -1.5355713529 2.7341270957 0.2100710635 C 3.7054689852 -0.2928687601 0.4617756072 C 2.1403147269 -0.1445325966 0.2999615051 C 4.0181997663 -1.4894863137 -0.4459682754 C 1.8437775623 -0.8035362568 -1.0505107507 C 3.1429636292 -1.2515950522 -1.6691386644 C 1.7716751225 1.3344118217 0.4115607261 C 4.1248473793 -0.5281553234 1.9062866190 C 4.4771857636 0.9278258110 -0.0613925666 C 0.6664288394 -1.1333853841 -1.5811827328 C -0.2914264041 2.6132177942 -0.2184936563 C -1.6605596871 1.8017229082 1.1414169893 C -0.7108916267 -0.9489932233 -1.0757809028 C -3.3737434485 -0.7289705310 -0.2906489430 C -1.2244005081 -1.7513759611 -0.0574407572 C -1.5704938643 -0.0510110569 -1.7059604527 C -2.8952278258 0.0716390759 -1.3154062286 C -2.5480963071 -1.6453724228 0.3406441594 Cl -5.0253516608 -0.5822620454 0.2085509494 H 3.7268626538 -2.4255711009 0.0416375874 H 5.0818107322 -1.5625173201 -0.6782076617 H 3.0116895196 -2.1366155682 -2.2915737981 H 3.5757747789 -0.4747300270 -2.3058916084 H 2.1750283004 1.9038265331 -0.4202911352 H 2.1828155931 1.7457334053 1.3362216856 H 5.2122614581 -0.6093802677 1.9601932017 H 3.8341813085 0.2985228943 2.5585005059 H 3.7148599311 -1.4477510637 2.3236170435 H 4.2100998921 1.2157457161 -1.0794710362 H 4.3523212670 1.8056863962 0.5742923621 H 5.5433394459 0.6953968670 -0.0669059497 H 1.5094503830 -1.7295887473 1.2696073453 H 0.1852828211 3.2137965033 -0.9774059082 H -2.5456909146 1.5825169491 1.7171434578 H -0.5935801623 -2.4879386072 0.4216893625 H -1.2028664751 0.5661320768 -2.5167301708 H -3.5421304859 0.7850866226 -1.8082740726 H -2.9295823406 -2.2776172962 1.1313302975 H 0.7073280613 -1.6451410960 -2.5408705691 H -0.2887651972 0.3370008525 1.8684963082 --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 triticonazole_E CONF17 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 triticonazole_E CONF17 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 triticonazole_E CONF17 octanol 1 1