%chk=/home/apulgar/almacen/pesticidas/G4/Sulfoxaflor/gaussian/water/CONF18/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization Sulfoxaflor CONF18 water 0 1 S -2.9026395658 -0.1611025998 0.2395747291 F 4.3228726886 -0.5205134661 -0.2363768148 F 3.8050652551 1.5482870661 -0.5207119982 F 3.5913672880 0.6401813148 1.4161472968 O -2.7573245588 -0.6966357535 1.5953276846 N -2.5412205402 1.3566702116 0.0068672017 N 1.4749149465 -0.8237457937 0.6195572765 N -0.5633213614 2.3521395171 1.1066822907 C -1.9310514710 -1.1901334094 -0.9232593365 C -0.4978507198 -0.7975920134 -0.7264215946 C -2.2545092775 -2.6594883430 -0.7218586794 C -4.5711308579 -0.2495364288 -0.3257868773 C 0.1185888208 0.0636099300 -1.6221059712 C 0.2376578019 -1.2232823609 0.3779091307 C 1.4170368357 0.4802682431 -1.3824353600 C 2.0357413275 0.0195640346 -0.2347161492 C 3.4433853033 0.4281016046 0.1091862017 C -1.4736668394 1.8349220526 0.5996306891 H -2.2678615916 -0.8579310485 -1.9087668822 H -3.3087251665 -2.8636511578 -0.9037348831 H -1.6824415503 -3.2339811580 -1.4490929864 H -1.9962463502 -3.0178418868 0.2718026624 H -4.6248850074 0.0898741874 -1.3570130973 H -4.9123392455 -1.2788856266 -0.2417842691 H -5.1659701891 0.3951732936 0.3197087065 H -0.4111026515 0.4107916158 -2.4998731653 H -0.1853787654 -1.9092466741 1.1010992912 H 1.9095104881 1.1509420572 -2.0716198317 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G4/Sulfoxaflor/gaussian/water/CONF18/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction Sulfoxaflor CONF18 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G4/Sulfoxaflor/gaussian/water/CONF18/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 Sulfoxaflor CONF18 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G4/Sulfoxaflor/gaussian/water/CONF18/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point Sulfoxaflor CONF18 water 0 1