%chk=/home/apulgar/almacen/pesticidas/14_herbicides/fomesafen/gaussian/water/CONF27/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization fomesafen CONF27 water 0 1 Cl -1.1685407496 1.4998024582 -0.4772907181 S 3.4747476826 2.3412625325 0.1388274413 F -6.9085541685 -0.8440184845 -0.0634333336 F -6.1990931604 0.5775909297 -1.5109480967 F -5.9232429635 -1.5270261123 -1.8462834253 O -0.9001970502 -0.5118588355 1.6808453349 O 4.5289209531 -0.7771741425 2.1347691363 O 4.5555190462 3.2718007233 -0.1264247073 O 2.8736360360 1.5972244316 -0.9510369327 O 4.7276701772 -0.9746357504 -0.8177196899 O 3.7708379188 -2.5395925856 -1.9097513350 N 4.1286495835 1.2453345069 1.2419931587 N 3.7697390819 -1.6749819845 -1.0659417458 C 2.5903009842 -0.6132011753 0.8015770899 C 0.2150817124 -0.8652928108 0.9928937136 C 2.5604258462 -1.4409674363 -0.3172281103 C 1.4142881231 -0.3462586641 1.4697713249 C 3.8492955951 -0.0830257376 1.4152017056 C -2.1065781930 -0.5301215025 1.0354541009 C 0.1895806031 -1.7044075937 -0.1120769385 C 1.3722394478 -1.9927417808 -0.7651942776 C -4.5819507047 -0.5286496779 -0.1994287450 C -2.3726237196 0.3667197826 0.0057590937 C -3.0822301112 -1.4179735109 1.4504600472 C -3.6073918344 0.3658586543 -0.6185741582 C -4.3238542304 -1.4147596078 0.8390340589 C 2.2077677873 3.1740351702 1.0472207055 C -5.9039196379 -0.5744960708 -0.9025582797 H 1.4115370084 0.2838986957 2.3509070767 H -0.7345291960 -2.1301385472 -0.4792429820 H 1.3500371689 -2.6330462132 -1.6350114840 H 4.9464774301 1.5944742595 1.7381664351 H -2.8678724300 -2.1069816108 2.2563569644 H -3.7911755127 1.0668539925 -1.4211324434 H -5.0746587940 -2.1154965415 1.1776543651 H 1.7665492754 3.9179366647 0.3832244647 H 1.4459301980 2.4656339340 1.3639821190 H 2.6494087197 3.6650893743 1.9114800989 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/fomesafen/gaussian/water/CONF27/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction fomesafen CONF27 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/fomesafen/gaussian/water/CONF27/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 fomesafen CONF27 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/fomesafen/gaussian/water/CONF27/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point fomesafen CONF27 water 0 1