%chk=/home/apulgar/almacen/pesticidas/unknown_herbicides/napropamide/gaussian/water/CONF36/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization napropamide CONF36 water 0 1 O 0.1467405902 -1.2319547143 0.1244130248 O -1.3175802997 -0.0236107995 -1.7387319400 N -3.0497910292 0.3685763722 -0.3476480355 C -1.2493399072 -1.1749995425 0.3471800488 C -1.8843135301 -0.2118835376 -0.6650314773 C -3.6664774488 1.2864637318 -1.2996275542 C -3.7857633605 0.1451514445 0.8916789578 C 0.9252400329 -0.1675287660 0.4139246076 C 2.3183100638 -0.3595722690 0.1708871303 C -1.7673697439 -2.5860188211 0.1227657017 C 3.2068932817 0.7167491592 0.4298559994 C -4.5541284747 0.5860060142 -2.3137593939 C -3.5077562184 1.1903465009 1.9579401333 C 0.4670551828 1.0242574370 0.9140820632 C 2.8417053549 -1.5817632193 -0.3129232497 C 2.7039745954 1.9406123012 0.9328472442 C 1.3681308365 2.0775718622 1.1721901433 C 4.5874448308 0.5356198374 0.1842440964 C 4.1864015170 -1.7265210501 -0.5290997279 C 5.0684707611 -0.6572213237 -0.2817445701 H -1.4424610558 -0.8631066955 1.3780051980 H -4.2535843144 2.0032857378 -0.7246097944 H -2.8915251375 1.8628788613 -1.8030476212 H -4.8470887371 0.1472138915 0.6371634827 H -3.5885356530 -0.8511068873 1.2809619377 H -1.2989836940 -3.2757846460 0.8239386107 H -1.5546665464 -2.9208218971 -0.8926857865 H -2.8438163317 -2.6401335854 0.2743687498 H -5.0227837160 1.3212605237 -2.9684308990 H -3.9840050117 -0.1025222861 -2.9374843624 H -5.3495547836 0.0227611852 -1.8234528993 H -3.7002708448 2.1990373569 1.5900754917 H -4.1542052993 1.0207113876 2.8191531902 H -2.4743655133 1.1453810372 2.3030592605 H -0.5806430862 1.1899637629 1.1220983937 H 2.1808041555 -2.4144920857 -0.5103442576 H 3.3901192504 2.7552557463 1.1277041052 H 0.9763618650 3.0064493393 1.5644488463 H 5.2614627845 1.3617314268 0.3757679108 H 4.5750320765 -2.6689051097 -0.8922000059 H 6.1283122955 -0.7829860147 -0.4607530213 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/napropamide/gaussian/water/CONF36/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction napropamide CONF36 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/napropamide/gaussian/water/CONF36/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) Electronic spectrum napropamide CONF36 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/unknown_herbicides/napropamide/gaussian/water/CONF36/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point napropamide CONF36 water 0 1