%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization Benfuracarb CONF10 octanol 0 1 S -2.6925931017 0.8799986706 1.5674489780 O 0.7794310343 -1.3915931542 -0.9580711350 O -0.1209705371 -0.3074417725 1.5292690717 O -0.7687930473 -2.4601107538 1.5210391692 O 1.5382952771 3.4104879341 -0.1366496091 O 1.1040024972 1.8049605167 -1.6294128063 N -2.8050669191 1.3840230052 -0.0066843374 N -2.3156576720 -0.8006205851 1.5989881476 C 1.5109615204 -2.1813606207 -1.9482525572 C 2.9979241014 -2.0285117582 -1.5516072946 C 2.9074373250 -1.5425161153 -0.1371585112 C 1.5870684662 -1.1888442795 0.0916458416 C 1.1926770105 -1.6128364141 -3.3136697597 C 1.0404292235 -3.6185828410 -1.8050590373 C 3.8552051717 -1.3802639779 0.8554085079 C 1.1852201676 -0.6862252174 1.3165821183 C 3.4589698277 -0.8611573913 2.0860143398 C 2.1316750316 -0.5198882729 2.3159371112 C -4.0007068757 1.0121254188 -0.7826709881 C -1.5644530921 1.5308267918 -0.7657526851 C -3.7882957673 -0.2159649287 -1.6605554080 C -4.4992013198 2.1969375907 -1.5996151557 C -0.6280191672 2.5405625966 -0.1246896910 C -1.0473299382 -1.2847094265 1.5421361042 C 0.7472640501 2.5250541453 -0.7280465050 C -3.3873990312 -1.7864188800 1.6666920321 C 2.9200297950 3.4739397457 -0.5231921931 C 3.7432722346 2.4087696138 0.1636242707 H 3.5363925695 -2.9723365078 -1.6490495545 H 3.5091835327 -1.2962309167 -2.1835629581 H 0.1278179812 -1.6903065319 -3.5399979455 H 1.7352871352 -2.1657596977 -4.0811669780 H 1.4856048685 -0.5647987988 -3.3862982522 H 1.5440331095 -4.2542762813 -2.5344893083 H -0.0342249490 -3.7003216946 -1.9753819421 H 1.2598642529 -4.0144661771 -0.8112915635 H 4.8896411330 -1.6493612626 0.6819657519 H 4.1853659711 -0.7273112554 2.8763193664 H 1.8245385495 -0.1237628548 3.2759134189 H -4.7683920744 0.7746450465 -0.0432552366 H -1.0690142248 0.5670356350 -0.9013033180 H -1.8248517397 1.8789722764 -1.7658916064 H -3.4009985825 -1.0635115680 -1.0945321256 H -4.7357052224 -0.5241907979 -2.1052850405 H -3.0966135247 -0.0169070145 -2.4813042744 H -5.4350409241 1.9390208527 -2.0975832297 H -3.7925903812 2.4927462743 -2.3772923691 H -4.6875999615 3.0627207995 -0.9640818421 H -0.5186050521 2.3506280072 0.9459655293 H -1.0408180966 3.5498461039 -0.2080279800 H -3.4263897760 -2.4084989270 0.7725342212 H -4.3339775539 -1.2628042691 1.7612673499 H -3.2716125632 -2.4334217052 2.5361374131 H 3.0154736301 3.4154303881 -1.6085025720 H 3.2449609987 4.4671032260 -0.2159308488 H 3.6577192157 2.4794561158 1.2482123989 H 4.7939709446 2.5463228964 -0.0959187059 H 3.4565584990 1.4033517995 -0.1438383605 --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 Benfuracarb CONF10 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 Benfuracarb CONF10 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 Benfuracarb CONF10 octanol 0 1