%chk=/home/apulgar/almacen/pesticidas/3_herbicides/trifluralin/gaussian/water/CONF4/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization trifluralin CONF4 water 0 1 F -4.3303229659 0.0140468528 1.2462303768 F -4.3391016204 -1.0954923911 -0.5932701368 F -4.3018118388 1.0554390338 -0.6306109484 O -0.0492232286 -3.4836692572 -0.2193325138 O -0.0366955170 3.3350140355 0.5342497769 O 1.1798523362 -2.5551570476 1.2627887683 O 1.1873545154 2.5873916899 -1.0463334983 N 1.8875048576 -0.0788649254 -0.0724618392 N 0.3481404873 -2.5161954618 0.3872830917 N 0.3627489351 2.4439754936 -0.1772783472 C 2.5947346369 -1.1047081469 -0.8357954613 C 2.7027220162 0.8371463904 0.7214822221 C 0.5328281340 -0.0557156248 0.0025254629 C 3.5912935630 -0.5333851929 -1.8389119075 C 3.6786909920 0.1191888931 1.6485706090 C -0.2577817562 -1.2268369984 0.0872294360 C -0.2398906588 1.1296126156 -0.0028262471 C -2.3316027309 -0.0406832867 0.0084987922 C -1.6373449811 -1.2368369232 0.0342216235 C -1.6197033592 1.1447392801 0.0362514642 C 2.9449003058 0.2042127782 -2.9987737914 C 4.3772701154 1.1216674970 2.5539102057 C -3.8258593236 -0.0185229323 0.0059738593 H 1.8670357596 -1.6850864532 -1.4054111666 H 3.1149145690 -1.7971079577 -0.1702583186 H 2.0439145126 1.4328198339 1.3540793220 H 3.2545030909 1.5304280326 0.0811114443 H 4.1551338871 -1.3876332467 -2.2213244549 H 4.3237983237 0.1038128253 -1.3378588828 H 4.4267783654 -0.4272363968 1.0708356848 H 3.1396613934 -0.6159886331 2.2501169200 H -2.1619977100 -2.1822146370 0.0777612651 H -2.1352173496 2.0957189129 0.0224717028 H 2.4080564149 1.0937031524 -2.6752196991 H 3.6952627896 0.5227282108 -3.7231977986 H 2.2339571027 -0.4375546103 -3.5224521610 H 5.1104604563 0.6281310489 3.1916833625 H 4.9048564359 1.8813404571 1.9744687575 H 3.6666163642 1.6350406030 3.2036164220 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/trifluralin/gaussian/water/CONF4/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction trifluralin CONF4 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/trifluralin/gaussian/water/CONF4/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 trifluralin CONF4 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/trifluralin/gaussian/water/CONF4/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point trifluralin CONF4 water 0 1