%chk=/home/apulgar/almacen/pesticidas/3_herbicides/benefin/gaussian/water/CONF13/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization benefin CONF13 water 0 1 F 4.4951708886 -1.0599467796 -0.0193705576 F 4.1963870166 0.2896137160 1.6260737742 F 4.5403078397 1.0685063857 -0.3450277291 O 0.2469609533 3.4335340468 -0.9137768673 O 0.0824813981 -3.3000529623 0.4090211783 O -1.2285752735 2.6828084195 0.4361360599 O -0.8641581110 -2.5949954660 -1.3727610550 N -1.7181120325 0.0401725399 -0.5503325981 N -0.2559898853 2.5460287130 -0.2659108030 N -0.1876962455 -2.4316345107 -0.3863469455 C -2.5916937405 -0.8166008500 0.2430311056 C -3.7038595839 -0.0386400001 0.9375859300 C -0.3759366650 0.0557241356 -0.3477475961 C -2.3374440402 0.8589451295 -1.5884887199 C -4.5062497464 -0.9529685249 1.8546426404 C 0.3892909737 1.2416271663 -0.2913986591 C 0.3935557630 -1.1140549527 -0.1710750101 C -3.1469820232 0.0252513106 -2.5682321483 C 2.4496965036 0.0814345665 0.0712873736 C 1.7609950119 1.2642373624 -0.1351564192 C 1.7501886935 -1.1125746926 0.0798320392 C -5.6560339372 -0.2318329020 2.5396412979 C 3.9219784750 0.0951258027 0.3293135067 H -3.0327717184 -1.6101364763 -0.3662038925 H -1.9958397865 -1.2983356747 1.0202133653 H -4.3748622276 0.4119966570 0.2009180303 H -3.2706440668 0.7807936980 1.5174098840 H -2.9728367213 1.6348537681 -1.1557622993 H -1.5512417715 1.3616776431 -2.1519762454 H -3.8407463786 -1.3813626577 2.6097493620 H -4.8948866232 -1.7968821718 1.2770089263 H -3.5212259236 0.6768992238 -3.3580094991 H -2.5363140853 -0.7498400359 -3.0308126438 H -4.0111572940 -0.4472951104 -2.1014980794 H 2.2762695416 2.2155775408 -0.1116488626 H 2.2632891316 -2.0552846393 0.2149484103 H -6.3719180900 0.1545962173 1.8120813315 H -6.1971009297 -0.8969975986 3.2135124377 H -5.2981209177 0.6136606985 3.1299034045 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/benefin/gaussian/water/CONF13/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction benefin CONF13 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/benefin/gaussian/water/CONF13/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 benefin CONF13 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/3_herbicides/benefin/gaussian/water/CONF13/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point benefin CONF13 water 0 1