%chk=/home/apulgar/almacen/pesticidas/14_herbicides/fluthiacet-methyl/gaussian/water/CONF11/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization fluthiacet-methyl CONF11 water 0 1 Cl -4.8568779212 -1.1211520755 -0.5578663619 S 1.4853695810 0.7753070364 -0.6132043944 S -3.2876277566 0.7778300654 1.5298383978 F -0.4599012748 -3.2496872367 -1.6527197662 O 3.6815020847 2.2007099452 -0.9926943879 O -1.9518781094 3.6631586083 0.4157675571 O -1.7931475198 2.1308490387 -1.2062177642 N 3.1430662296 -1.0118787186 0.2144389347 N 3.9157344018 0.0355838163 -0.2882701377 N 0.9695512641 -1.7980743677 0.1316540014 C 5.1557040832 -2.3215367222 0.6731340355 C 5.9805534031 -1.2245785538 0.0209943986 C 3.7512112355 -2.3398409526 0.1045897408 C 5.2928640963 0.1153411954 0.1913725201 C 1.8109607876 -0.8567217982 -0.0214262054 C 3.2289302747 1.1256745521 -0.6710845585 C -0.3845518610 -1.5589769708 -0.0331316112 C -1.0961959344 -0.6071520037 0.6933481730 C -1.1132667214 -2.3414825768 -0.9261718088 C -2.4684659239 -0.4338168451 0.5380718761 C -2.4722807746 -2.2092661191 -1.0987046949 C -3.1510619712 -1.2581526394 -0.3528450816 C -3.6598854322 2.0558133517 0.2817960977 C -2.3802197850 2.6128082832 -0.2672969906 C -0.6977822777 4.2299359127 0.0279516151 H 5.6045786217 -3.3001993765 0.5022630733 H 5.1137626201 -2.1683904973 1.7541865059 H 6.9707173141 -1.1611631711 0.4725480369 H 6.1193816626 -1.4365663677 -1.0418471536 H 3.7571381152 -2.6518779967 -0.9440764572 H 3.1182714732 -3.0255842678 0.6593280737 H 5.2918657557 0.4210417829 1.2407552311 H 5.7903220775 0.8873954726 -0.3891751956 H -0.5736015628 0.0045505968 1.4183892580 H -2.9912487388 -2.8434358252 -1.8053713568 H -4.2647653168 1.6360515273 -0.5196285114 H -4.2466713945 2.8118259747 0.8031672746 H -0.5532204661 5.0994970939 0.6621954857 H -0.7035184358 4.5437808624 -1.0156243985 H 0.1189739566 3.5268972752 0.1921128006 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/fluthiacet-methyl/gaussian/water/CONF11/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 CONF11 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/fluthiacet-methyl/gaussian/water/CONF11/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 CONF11 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/14_herbicides/fluthiacet-methyl/gaussian/water/CONF11/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 CONF11 water 0 1