%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization Famphur CONF14 octanol 0 1 S -3.6647032517 -0.1481803871 -0.5026342245 S 2.6089522547 0.5368050115 2.0496296039 P 3.1901517939 0.0347396475 0.3003982991 O 2.1771189390 0.4459325706 -0.9096717936 O -4.2793218889 1.1285410337 -0.8239759993 O -4.0611255415 -1.3426260400 -1.2295598354 O 4.5375432873 0.6528892071 -0.2700145274 O 3.4362879541 -1.5238007913 0.1508449129 N -3.9483057071 -0.4358025285 1.1036507628 C -1.9107305853 0.0337738334 -0.6701679887 C -1.3311808323 1.2811542361 -0.4701021592 C -1.1321139771 -1.0816554594 -0.9504942256 C 0.8197460772 0.2925546171 -0.8080292274 C 0.0450501594 1.4085738306 -0.5314377264 C 0.2442709153 -0.9513912046 -1.0205376317 C -3.4805753319 -1.7192975532 1.6116517469 C -3.6762702275 0.6747530087 2.0083282510 C 4.7761886969 2.0645247752 -0.2637859683 C 3.9670219856 -2.1240504683 -1.0407364173 H -1.9364004470 2.1547861634 -0.2695068192 H -1.5828728507 -2.0494084363 -1.1235669746 H 0.5127599798 2.3721326570 -0.3788513617 H 0.8581702339 -1.8111963232 -1.2556965847 H -3.9383360632 -1.8772039968 2.5870380829 H -2.3934561821 -1.7566437584 1.7381209625 H -3.7950266276 -2.5349790978 0.9666165660 H -4.1190457288 1.5970431425 1.6429815008 H -2.6061135503 0.8299359475 2.1810705194 H -4.1420834196 0.4448314335 2.9654369070 H 4.2059688258 2.5560746422 -1.0520260587 H 5.8382945787 2.2051911231 -0.4466865733 H 4.5188458917 2.5053113260 0.7001764665 H 3.6822423856 -3.1728404587 -1.0125650556 H 5.0535280902 -2.0477087494 -1.0501352044 H 3.5630331255 -1.6744343490 -1.9477962975 --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 Famphur CONF14 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 Famphur CONF14 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 Famphur CONF14 octanol 0 1