%chk=/home/apulgar/almacen/pesticidas/3_herbicides/pendimethalin/gaussian/water/CONF22/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization pendimethalin CONF22 water 0 1 O 0.5274209867 2.7372508509 -0.8069278436 O 0.4985950543 2.6939439358 1.3316484556 O 0.3116322874 -2.5602655896 -1.6465835952 O -1.4302186344 -3.3906974169 -0.7512255908 N 1.1824034922 -0.2002705965 -0.7412950635 N 0.1936766082 2.2544094097 0.2481730024 N -0.7031139238 -2.4482824072 -0.9787004868 C 2.3576827137 0.2404135349 0.0251592562 C 3.5940258803 -0.1146643326 -0.7934652190 C 2.3787883171 -0.3464561701 1.4387012990 C -0.1139998891 -0.1066439338 -0.3478281357 C -0.6582662410 1.0737012860 0.2051644624 C -1.0552687545 -1.1616092184 -0.4514912122 C -1.9640578720 1.2429764777 0.6339662265 C 3.6719985049 0.6330837915 -2.1159093936 C 2.4590336863 -1.8637885772 1.5054335382 C -2.8464112878 0.1524261144 0.5249324118 C -2.3730291456 -1.0158244593 -0.0211909898 C -2.4773094801 2.5407285484 1.1772879825 C -4.2739688853 0.2586186684 0.9659734207 H 2.3770415862 1.3258373580 0.1177501629 H 4.4682166697 0.1247137253 -0.1840855969 H 3.6314857952 -1.1931273295 -0.9733003389 H 1.4919771695 -0.0037543526 1.9796925760 H 3.2325540404 0.0921907209 1.9618116611 H 1.3685264972 -1.0573695888 -1.2410219202 H 3.5997672582 1.7117394204 -1.9643118375 H 4.6183908507 0.4333280142 -2.6189201418 H 2.8743452777 0.3405935116 -2.7989083343 H 2.4154056670 -2.2007876999 2.5412478228 H 1.6335146360 -2.3432309838 0.9778094345 H 3.3879999090 -2.2451656567 1.0807028646 H -3.0532465790 -1.8493188417 -0.1254616436 H -1.9142592144 3.4159094717 0.8642405574 H -3.5059420909 2.6985224152 0.8602578768 H -2.4779199551 2.5177924746 2.2686937389 H -4.8362050862 0.9663267703 0.3537323811 H -4.7706862052 -0.7071173092 0.8914498816 H -4.3537998867 0.5951228738 2.0003741461 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/pendimethalin/gaussian/water/CONF22/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction pendimethalin CONF22 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/pendimethalin/gaussian/water/CONF22/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 pendimethalin CONF22 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/pendimethalin/gaussian/water/CONF22/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point pendimethalin CONF22 water 0 1