%chk=opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization Fenpyroximate_Z CONF23 octanol 0 1 O 4.4218052233 -0.0045617535 -0.9835915714 O -3.2583556085 -0.9362251063 1.3641767172 O -1.8607014803 2.9360710597 -0.2208031003 O 4.7936305287 0.1159975361 1.2273632126 N -4.7587517802 -1.8416013548 -0.1618680323 N -5.3802172920 -1.5521232149 -1.3118062355 N -2.4064812522 1.7013116159 0.0375145705 C 5.6632937829 -0.6780767665 -1.3541408307 C 6.8642272968 0.1986065027 -1.0264195105 C 5.5300179965 -0.8294178823 -2.8626406822 C 5.7573559137 -2.0500688881 -0.7014914760 C 4.1198087618 0.3491810678 0.2499873607 C 2.8319979033 1.0877455899 0.3221174424 C -3.9632113770 0.1146511605 -0.7738188543 C -3.9147361325 -0.8692592463 0.1993494063 C -4.9082516118 -0.3858449784 -1.7005515711 C 0.3962735820 2.4459318119 0.5772629971 C 2.4534500795 1.6373826996 1.5448147598 C 1.9793406379 1.2223419619 -0.7707403135 C 1.2503371213 2.3072246675 1.6679899318 C 0.7736893466 1.8937040680 -0.6425668391 C -0.8749057306 3.2347625057 0.7386291447 C -5.3630705118 0.2510245117 -2.9649927417 C -3.2481307935 1.3627625047 -0.8537347218 C -5.0888297215 -3.0359292497 0.5771150291 C -1.8946366271 -1.1263904393 1.3699561977 C -1.2561450214 -0.8814933235 2.5764624482 C -1.1876018382 -1.5645953049 0.2616649400 C 0.1127893173 -1.0767086695 2.6696795143 C 0.1851303502 -1.7486373284 0.3715404616 C 0.8417444470 -1.5083372512 1.5688618994 H 7.7561375738 -0.2358074602 -1.4799958022 H 6.7429043884 1.2016473677 -1.4395056955 H 7.0511099277 0.2847763198 0.0421492680 H 6.4143775311 -1.3236253261 -3.2645219394 H 4.6611852257 -1.4335165011 -3.1299708760 H 5.4386670410 0.1401680498 -3.3552520305 H 6.5961010254 -2.5927885701 -1.1399681013 H 4.8561995230 -2.6373645228 -0.8861821110 H 5.9260609694 -2.0012303833 0.3721916238 H 3.0953055359 1.5354330013 2.4097927364 H 2.2394228880 0.7999597800 -1.7317715475 H 0.9684580607 2.7225172874 2.6285584337 H 0.1313295925 1.9822222211 -1.5089444215 H -0.6623032252 4.2987355074 0.6055882920 H -1.2698189392 3.1098041467 1.7521196844 H -5.8011949569 1.2337548710 -2.7845675762 H -4.5364694590 0.3884449641 -3.6638991094 H -6.1152994678 -0.3666209794 -3.4536157533 H -3.4647790406 2.0050097404 -1.7075775264 H -5.8460724425 -2.8335818620 1.3342641804 H -4.2025225167 -3.4421902775 1.0583653304 H -5.4732242281 -3.7732864094 -0.1216132505 H -1.8258924556 -0.5389415823 3.4312063386 H -1.6818974943 -1.7635813122 -0.6810393357 H 0.6128583188 -0.8800774018 3.6092287026 H 0.7408909759 -2.0846402548 -0.4944706961 H 1.9118428788 -1.6492851050 1.6437664706 --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 Fenpyroximate_Z CONF23 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 Fenpyroximate_Z CONF23 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 Fenpyroximate_Z CONF23 octanol 0 1