%chk=/home/apulgar/almacen/pesticidas/unknown_herbicides/napropamide/gaussian/octanol/CONF36/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization napropamide CONF36 octanol 0 1 O 0.1478695252 -1.2296850043 0.1321806553 O -1.3218765277 -0.0289479549 -1.7412307326 N -3.0444341862 0.3760971410 -0.3427776381 C -1.2478591733 -1.1778836337 0.3437503761 C -1.8828530066 -0.2140475394 -0.6690547889 C -3.6587806520 1.2935691501 -1.2947402361 C -3.7835625501 0.1438528640 0.8916587434 C 0.9208104924 -0.1633984206 0.4123071604 C 2.3146173400 -0.3565809587 0.1740747342 C -1.7587335615 -2.5896322596 0.1087097221 C 3.2040505094 0.7193735848 0.4283931550 C -4.5543113392 0.5915937986 -2.3009296744 C -3.5051781545 1.1779724107 1.9682638983 C 0.4619331385 1.0335626997 0.9009278451 C 2.8360830764 -1.5818136769 -0.3031462330 C 2.7000931453 1.9480740113 0.9182337341 C 1.3632642550 2.0885955759 1.1504223211 C 4.5852516838 0.5328385292 0.1896227991 C 4.1806172289 -1.7306435696 -0.5156343897 C 5.0647586221 -0.6631042588 -0.2689286127 H -1.4483583091 -0.8728279376 1.3759890763 H -4.2393342569 2.0180076303 -0.7213581087 H -2.8811666280 1.8595959972 -1.8058541049 H -4.8452799065 0.1512596977 0.6373730748 H -3.5896577646 -0.8567579675 1.2725243257 H -1.2968577926 -3.2823668922 0.8121719745 H -1.5329170552 -2.9197462815 -0.9058451090 H -2.8376184660 -2.6484692832 0.2459322802 H -5.0197837307 1.3234955971 -2.9625790627 H -3.9907418969 -0.1061662222 -2.9204789306 H -5.3542435683 0.0378267567 -1.8065198295 H -3.6912203725 2.1913747980 1.6098237521 H -4.1554747917 1.0057851290 2.8268233075 H -2.4736656344 1.1271796954 2.3183680727 H -0.5866171576 1.2034681105 1.1019046470 H 2.1735611658 -2.4133455196 -0.5005987513 H 3.3850906153 2.7652577111 1.1067368416 H 0.9711667411 3.0230669132 1.5305995270 H 5.2620051215 1.3574380164 0.3790287306 H 4.5675759477 -2.6751990130 -0.8756341289 H 6.1252689183 -0.7922900479 -0.4434367694 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/napropamide/gaussian/octanol/CONF36/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 napropamide CONF36 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/napropamide/gaussian/octanol/CONF36/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 napropamide CONF36 octanol 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/napropamide/gaussian/octanol/CONF36/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read Single Point napropamide CONF36 octanol 0 1