%chk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/sedaxane_trans/octanol/CONF1/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization sedaxane_trans CONF1 octanol 0 1 F 1.0580639924 -1.2915721875 2.5591949564 F 0.9228425134 0.8410387933 2.1303670300 O 0.2487946639 -2.4887356765 -1.3670274621 N -0.5856124430 -0.7748229404 -0.1157160059 N 3.8890494086 -0.5533142159 -0.6398639165 N 3.6336792453 -0.1993959344 0.6104118277 C -1.5324854399 2.2631655482 -0.5871030594 C -0.2493410786 2.9647516031 -0.2994219707 C -2.1976633880 1.4206702516 0.4734973221 C -2.8190198279 2.7101742692 0.0304651428 C 1.0206123525 2.4892801172 -0.9392334321 C 0.4056950644 3.7890591756 -1.3648930586 C -2.7977391168 0.1042514582 0.1213472205 C -1.9672460877 -0.9904059538 -0.1812657062 C -4.1741669226 -0.0762580848 0.1041036488 C -2.5326334974 -2.2247896050 -0.4970026678 C -4.7408840775 -1.3016422779 -0.2158588467 C -3.9123511244 -2.3704939148 -0.5146524828 C 0.4163984853 -1.5126001221 -0.6564241979 C 1.7749665747 -1.0224004380 -0.3533450979 C 2.3584039619 -0.4660157183 0.8053181828 C 2.8166981888 -1.0651562654 -1.2547395544 C 1.7886998251 -0.2200942971 2.1521855399 C 5.2080407843 -0.3710232227 -1.2041055523 H -1.6142556585 1.8735539753 -1.5987392519 H -0.1593996427 3.3398912236 0.7155033721 H -1.7227240722 1.4566623670 1.4526495133 H -3.7157258778 2.6697428638 -0.5758182876 H -2.7922407369 3.5399897442 0.7263143561 H 0.9609847952 1.6561655549 -1.6298854073 H 1.9326048459 2.5159384442 -0.3564125269 H 0.8952331289 4.7095193222 -1.0722878359 H -0.0698919666 3.8294602207 -2.3377584982 H -4.8138439366 0.7636827969 0.3451960525 H -1.9130352079 -3.0768685777 -0.7248451457 H -5.8165448489 -1.4182209637 -0.2260952681 H -0.3152963392 0.1130216065 0.2787826765 H -4.3348730083 -3.3356214020 -0.7626575502 H 2.8489739500 -1.4066250843 -2.2769994396 H 2.5618262880 -0.0089915875 2.8913309287 H 5.5984572755 -1.3198821215 -1.5651466978 H 5.1749497482 0.3407774158 -2.0263357975 H 5.8633598136 0.0111948718 -0.4281090561 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/sedaxane_trans/octanol/CONF1/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 CONF1 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/sedaxane_trans/octanol/CONF1/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 CONF1 octanol 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/sedaxane_trans/octanol/CONF1/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 CONF1 octanol 0 1