%chk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A2/dimethirimol/water/CONF3/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization dimethirimol CONF3 water 0 1 O -0.7531271771 1.9758567808 -1.3097290787 N 1.1212124297 1.0359193326 -0.4926094898 N 1.2923524635 -1.2030604796 0.1025073372 N 3.1050313813 0.2137837702 0.3536112765 C -2.2370671982 -0.5158063745 -1.1232527022 C -3.1850325833 -0.5344663618 0.0799777804 C -0.7900264426 -0.3413464016 -0.7612950315 C -3.1132043940 0.7112877184 0.9524581843 C 0.0025265446 -1.3536157805 -0.2679211946 C -0.2053108775 0.9547192435 -0.8881972222 C 1.8333388559 -0.0121260386 -0.0076878345 C -4.1245698223 0.6810052650 2.0886628703 C -0.5377801125 -2.7362312826 -0.0777501642 C 3.9495526339 -0.8451631657 0.8663333740 C 3.7079235370 1.5238071293 0.2070784784 H -2.5367676550 0.2910310043 -1.7939379397 H -2.3759387279 -1.4395114746 -1.6909404134 H -2.9805350248 -1.4151519933 0.6967756092 H -4.2079181830 -0.6578607671 -0.2898615956 H -2.1063733778 0.8103969489 1.3684722430 H -3.2771623452 1.6002265605 0.3369581953 H 1.5465017755 1.9497902216 -0.5775571688 H -5.1473942218 0.6350278865 1.7095869929 H -4.0474918914 1.5688330931 2.7177435242 H -3.9740590270 -0.1894940254 2.7304650835 H 0.2696983343 -3.4647310282 -0.0571819686 H -1.2413599336 -3.0191641652 -0.8591541186 H -1.0689078016 -2.8098183598 0.8736828012 H 4.8034597855 -1.0051172114 0.2069994411 H 4.3237776121 -0.5832948865 1.8563682954 H 3.3929866987 -1.7713125101 0.9420268381 H 4.7326748174 1.4754705460 0.5622968210 H 3.7404042137 1.8505415148 -0.8345883359 H 3.1956277559 2.2821229352 0.8025191498 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A2/dimethirimol/water/CONF3/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction dimethirimol CONF3 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A2/dimethirimol/water/CONF3/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 dimethirimol CONF3 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A2/dimethirimol/water/CONF3/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point dimethirimol CONF3 water 0 1