%chk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/sedaxane_trans/octanol/CONF2/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization sedaxane_trans CONF2 octanol 0 1 F 1.0569386358 -1.2858999269 2.5580413770 F 0.9284008725 0.8457851612 2.1215681852 O 0.2469307684 -2.4718505179 -1.3878990453 N -0.5845791338 -0.7725077772 -0.1154426964 N 3.8942983620 -0.5680078926 -0.6385747477 N 3.6388279068 -0.2107894378 0.6107713082 C -1.5398205129 2.2652614292 -0.5844126269 C -0.2576938003 2.9697387340 -0.2995861966 C -2.2004364746 1.4205306058 0.4770333671 C -2.8257820434 2.7090337585 0.0367360021 C 1.0119215008 2.4965152079 -0.9416238455 C 0.3935040963 3.7947869015 -1.3668096356 C -2.7982641456 0.1031443359 0.1245699056 C -1.9660620878 -0.9893834393 -0.1807584664 C -4.1743796256 -0.0802895651 0.1091886319 C -2.5294325917 -2.2242756972 -0.4983211800 C -4.7390297816 -1.3066143809 -0.2106814231 C -3.9087670819 -2.3731471042 -0.5132344416 C 0.4168112363 -1.5051247727 -0.6650469787 C 1.7761948556 -1.0223720218 -0.3565565510 C 2.3615546386 -0.4692524484 0.8025732417 C 2.8207070067 -1.0731838956 -1.2554800182 C 1.7906124450 -0.2178064602 2.1485215168 C 5.2207661854 -0.3946238063 -1.1821620203 H -1.6233252171 1.8762833001 -1.5961561646 H -0.1666615147 3.3456525295 0.7149810702 H -1.7232412186 1.4567517021 1.4551104408 H -3.7239318868 2.6671944424 -0.5673130871 H -2.7990400003 3.5383109762 0.7332793120 H 0.9527072222 1.6627903608 -1.6316308941 H 1.9250170442 2.5255066077 -0.3606184684 H 0.8816716189 4.7165338638 -1.0759146087 H -0.0841479083 3.8335143864 -2.3387652036 H -4.8154905642 0.7578699683 0.3527353132 H -1.9081158165 -3.0746211144 -0.7281889856 H -5.8144643736 -1.4254618363 -0.2194319350 H -0.3144057217 0.1122983231 0.2857841384 H -4.3295939590 -3.3387739593 -0.7622346085 H 2.8513230536 -1.4165960825 -2.2767687700 H 2.5637340745 -0.0065035051 2.8875649147 H 5.4873419768 0.6600430361 -1.1936781373 H 5.9442833173 -0.9436931103 -0.5837226408 H 5.2382897230 -0.7762093999 -2.1984222850 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/sedaxane_trans/octanol/CONF2/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 sedaxane_trans CONF2 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/sedaxane_trans/octanol/CONF2/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 sedaxane_trans CONF2 octanol 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/sedaxane_trans/octanol/CONF2/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read Single Point sedaxane_trans CONF2 octanol 0 1