%chk=/home/apulgar/almacen/pesticidas/6_herbicides/bentazon/gaussian/water/CONF1/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization bentazon CONF1 water 0 1 S -0.8998076120 -1.1772745524 -0.1889636230 O -0.6957822747 -1.3394658146 -1.6125467854 O -1.9666662245 -1.9108564526 0.4490213926 O -0.0706630377 2.4872385035 -0.0753118492 N -1.0473880598 0.4553738107 0.1523995736 N 0.4816000045 -1.4767145118 0.6567508019 C -2.4165579677 1.0453863759 0.1983243993 C 0.0616000816 1.2823688407 0.0037842023 C 1.3961399447 0.6506244757 0.0095819497 C 1.5896726337 -0.6888000072 0.3549863026 C -3.1358875163 0.7288544849 1.4990428387 C -3.2408194056 0.7239008160 -1.0389315995 C 2.5123821229 1.4437222605 -0.2673623370 C 2.8720632367 -1.2185111396 0.4412342690 C 3.7865448815 0.9207110661 -0.1884770039 C 3.9619813847 -0.4116965809 0.1754628559 H -2.2234675055 2.1142402703 0.1865844176 H 0.6457961038 -2.4608036721 0.8576825358 H -2.4999838239 0.9276031976 2.3608788641 H -4.0066734551 1.3795483347 1.5755710734 H -3.4894139445 -0.2973803809 1.5551560528 H -3.5454014860 -0.3207307603 -1.0940536676 H -2.7103415534 0.9852748250 -1.9540381179 H -4.1525235264 1.3196443099 -1.0063971636 H 2.3737880458 2.4809042839 -0.5391003797 H 3.0049891321 -2.2580606761 0.7123706056 H 4.6425593655 1.5443344144 -0.4048158872 H 4.9580958883 -0.8280853132 0.2434560623 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/6_herbicides/bentazon/gaussian/water/CONF1/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction bentazon CONF1 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/6_herbicides/bentazon/gaussian/water/CONF1/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 bentazon CONF1 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/6_herbicides/bentazon/gaussian/water/CONF1/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point bentazon CONF1 water 0 1