%chk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/picoxystrobin/water/CONF26/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization picoxystrobin CONF26 water 0 1 F -1.8009959444 2.6530069434 -1.2583504743 F -1.9898606184 1.5160629719 -3.0747783327 F -3.7491459518 2.0844373400 -1.9736559109 O 0.1146796930 -2.0067628112 -0.5918327293 O 3.0088180779 -2.0126481271 1.2502944881 O -0.5797424272 0.8428396411 1.9910115902 O 1.4980425414 -2.6193829460 2.7786055049 N -1.2343052692 -0.2556104562 -1.1970818470 C 1.6814730399 -0.1097888788 -0.8743772914 C 1.7328812332 0.2699115919 0.4723630623 C 1.1672726445 -1.4409530618 -1.3599833832 C 2.1697012724 0.7637620309 -1.8427626214 C 2.2618129578 1.5191118890 0.8009773670 C 1.2191881352 -0.5823997145 1.5705399842 C 2.7067826557 1.9949978502 -1.5028224734 C 2.7492853190 2.3785615500 -0.1705093056 C -1.0410065373 -1.3440681829 -0.4923356329 C 1.8868046020 -1.8303516973 1.9392384806 C 0.1235881682 -0.2425343018 2.2744130723 C -1.9972803704 -1.8688341579 0.3866844324 C -2.3867738467 0.3922896792 -1.0471644443 C -3.3977760953 -0.0163958716 -0.2101076168 C -3.1842732982 -1.1894642109 0.5166908192 C -2.4886520472 1.6617791553 -1.8456939500 C 3.7745090117 -3.1840302999 1.5313018312 C -1.6917358900 1.1163907502 2.8413191965 H 0.8662245777 -1.3528117944 -2.4060830226 H 1.9605362965 -2.1888453858 -1.3203976623 H 2.1182392298 0.4737659986 -2.8858452263 H 2.3029869735 1.8136567160 1.8425395576 H 3.0793679725 2.6535000068 -2.2764096140 H 3.1590458412 3.3396989220 0.1123782567 H -0.2291910737 -0.8608519336 3.0961254024 H -1.7971138606 -2.7742823308 0.9429580073 H -4.3207894692 0.5348069173 -0.1072028833 H -3.9494157414 -1.5564578008 1.1868232524 H 3.2101955020 -4.0932641491 1.3253487038 H 4.6354405507 -3.1421980274 0.8701755597 H 4.1192151253 -3.1971924844 2.5652924544 H -1.3549766483 1.4398005819 3.8271696388 H -2.3344569875 0.2417686064 2.9474586284 H -2.2559579747 1.9191833419 2.3745777893 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/picoxystrobin/water/CONF26/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction picoxystrobin CONF26 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/picoxystrobin/water/CONF26/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 picoxystrobin CONF26 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C3/picoxystrobin/water/CONF26/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point picoxystrobin CONF26 water 0 1