%chk=/home/apulgar/almacen/pesticidas/14_herbicides/fluthiacet-methyl/gaussian/water/CONF10/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization fluthiacet-methyl CONF10 water 0 1 Cl -4.9849800567 -1.3672013403 0.4050635766 S 1.2193051532 0.7392163962 0.7210221394 S -3.5883377515 0.9869429368 -1.0297277133 F -0.5569508593 -3.6975759282 0.7977108378 O 3.3132739252 2.2649879726 1.2434326671 O -0.6381072389 3.4705260192 -0.2277608772 O -2.0949050851 2.4754740562 1.1448791000 N 2.9822676988 -0.8336632321 -0.2974979885 N 3.6832572409 0.2072496022 0.3090529134 N 0.8480183195 -1.7208347566 -0.4023529892 C 5.0792424678 -1.9932766245 -0.7934149605 C 5.8247641031 -0.8917389872 -0.0578250680 C 3.6660102669 -2.1304494919 -0.2634084481 C 5.0542642544 0.4101378764 -0.1506907000 C 1.6365578479 -0.7736356970 -0.0868722144 C 2.9328356895 1.1999673920 0.8120923068 C -0.5181496929 -1.5851710059 -0.2277826104 C -1.2521145860 -0.4926185854 -0.6897842256 C -1.2263596529 -2.6176492914 0.3823261842 C -2.6243879203 -0.3846992137 -0.4849746472 C -2.5862647086 -2.5604046555 0.5767835867 C -3.2776020355 -1.4371419084 0.1517975500 C -2.3599284993 2.2789633559 -1.2486182694 C -1.7009140377 2.7285527461 0.0358223102 C 0.0442877735 4.0787349314 0.8730833400 H 5.0519996830 -1.7780340327 -1.8643131714 H 5.5821762880 -2.9525210124 -0.6689772556 H 5.9635580742 -1.1629857172 0.9914454473 H 6.8147150232 -0.7380647446 -0.4878579455 H 3.0871593451 -2.8126401899 -0.8779214230 H 3.6675716137 -2.5096216056 0.7627259773 H 5.4963470633 1.1763898798 0.4802939552 H 5.0359058606 0.7793983878 -1.1791219683 H -0.7320325220 0.2612402305 -1.2663497291 H -3.0988711261 -3.3773238906 1.0672161457 H -1.6206810191 2.0341287284 -2.0115390629 H -2.9214547028 3.1296770254 -1.6483144562 H 0.9511465938 4.5109702151 0.4612339130 H 0.3056342497 3.3573802991 1.6464954866 H -0.5648197963 4.8675856031 1.3145085347 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/fluthiacet-methyl/gaussian/water/CONF10/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction fluthiacet-methyl CONF10 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/fluthiacet-methyl/gaussian/water/CONF10/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 fluthiacet-methyl CONF10 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/fluthiacet-methyl/gaussian/water/CONF10/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point fluthiacet-methyl CONF10 water 0 1