%chk=/home/apulgar/almacen/pesticidas/14_herbicides/sulfentrazone/gaussian/water/CONF15/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization sulfentrazone CONF15 water 0 1 Cl -0.9774239874 3.0589149312 -0.0600992366 Cl 4.1599296809 1.5513485405 -0.1845768051 S 3.3560601711 -2.1861731982 1.1345140717 F -5.7389885377 0.4185946260 -0.8962086931 F -5.2795775484 -1.6944371104 -0.8395966824 O -2.1151177249 0.1042354596 -2.2512108000 O 2.0710347569 -2.6421055942 1.6389067662 O 4.3510220115 -3.1575383122 0.7148478112 N -1.5527126488 0.1550818402 0.0007544590 N -3.6032736132 -0.2182420380 -0.4663579036 N -2.2013677692 0.0343258426 1.1983749717 N 3.0571383590 -1.2548804737 -0.2189225418 C -0.1888625238 0.4845871996 -0.0625748851 C -2.3783240654 0.0267829707 -1.0673959398 C -3.4297003017 -0.1962165178 0.9068353352 C 2.1141969518 -0.2141412605 -0.1574822776 C 0.7599278051 -0.5177805711 -0.1196126672 C 0.2081191761 1.8170806039 -0.0884463824 C 2.4899363046 1.1297915770 -0.1576957692 C 1.5497839442 2.1460575351 -0.1415380346 C -4.7858253622 -0.4889557103 -1.1965007321 C -4.5022034194 -0.4005929556 1.9016613539 C 4.0716003822 -1.0966457282 2.3377693858 H 0.4368538825 -1.5483892569 -0.1511264319 H 3.9056472622 -1.0575165139 -0.7429266097 H 1.8636674547 3.1802873076 -0.1578868671 H -4.5846774283 -0.4731075085 -2.2655219276 H -5.2860548951 0.3491872644 1.8000875080 H -4.0792821111 -0.3202399899 2.8996846081 H -4.9585340432 -1.3845776297 1.8018390403 H 3.3795133057 -0.2846922111 2.5542344630 H 4.2481888703 -1.6723678406 3.2458527373 H 5.0141398300 -0.7068062198 1.9605942482 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/sulfentrazone/gaussian/water/CONF15/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction sulfentrazone CONF15 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/sulfentrazone/gaussian/water/CONF15/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 sulfentrazone CONF15 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/sulfentrazone/gaussian/water/CONF15/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point sulfentrazone CONF15 water 0 1