%chk=/home/apulgar/almacen/pesticidas/unknown_herbicides/napropamide/gaussian/octanol/CONF38/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization napropamide CONF38 octanol 0 1 O 0.1908106488 -1.2786210463 0.1661165023 O -1.3357682672 -0.3264956007 -1.8305801468 N -2.9890819618 0.2790640197 -0.4240745164 C -1.2130550638 -1.2895280863 0.3331956797 C -1.8546645062 -0.3779191349 -0.7220959106 C -3.6261123950 1.0716121616 -1.4702360475 C -3.6143380692 0.3615631467 0.8900182227 C 0.8970669907 -0.1703496895 0.4593851063 C 2.3015579125 -0.2778586311 0.2283629707 C -1.6608627879 -2.7212407061 0.0975641326 C 3.1267594885 0.8402288545 0.5143303416 C -3.0467421014 2.4720830849 -1.5768241015 C -4.7617891448 -0.6149809014 1.0765017147 C 0.3655480190 0.9917315763 0.9593203553 C 2.8942594529 -1.4597351894 -0.2729293284 C 2.5482676702 2.0308562621 1.0165620291 C 1.2029530179 2.0933821080 1.2316679324 C 4.5188068732 0.7346686199 0.2911684693 C 4.2471263482 -1.5288447730 -0.4741002372 C 5.0684890215 -0.4221565469 -0.1889066240 H -1.4602845806 -1.0008617058 1.3573045635 H -3.5455470574 0.5504667318 -2.4229819577 H -4.6903599013 1.1255700853 -1.2378557095 H -2.8737073055 0.2274010688 1.6757798999 H -3.9788542603 1.3837157035 1.0086229544 H -1.3962180023 -3.0560284442 -0.9057409657 H -2.7403302798 -2.8077801668 0.2102539477 H -1.1957840404 -3.3884861001 0.8231180048 H -1.9913361097 2.4494574645 -1.8477435213 H -3.5759275375 3.0389974338 -2.3434949947 H -3.1450900511 3.0169449326 -0.6366763859 H -5.2493216780 -0.4378847638 2.0358382547 H -5.5162487154 -0.5009440658 0.2967887045 H -4.4175819517 -1.6489691117 1.0640384130 H -0.6916130138 1.0970419315 1.1597832361 H 2.2801555561 -2.3201970901 -0.4997632567 H 3.1838169900 2.8819587525 1.2268930791 H 0.7545072806 2.9994845743 1.6182979628 H 5.1470066841 1.5897716515 0.5095961459 H 4.6883356979 -2.4404742659 -0.8554671857 H 6.1365037163 -0.4896753985 -0.3516029525 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/napropamide/gaussian/octanol/CONF38/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 CONF38 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/napropamide/gaussian/octanol/CONF38/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 CONF38 octanol 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/napropamide/gaussian/octanol/CONF38/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 CONF38 octanol 0 1