%chk=/home/apulgar/almacen/pesticidas/G1_new/Pyridaphenthion/gaussian/water/CONF32/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization Pyridaphenthion CONF32 water 0 1 S 1.0175783906 -1.7974194338 2.2235399781 P 1.9713698987 -0.5865009401 1.0920687648 O 1.5199140142 0.9931796152 1.2106021042 O 1.9768649878 -0.8571793976 -0.4737398104 O 3.4931777799 -0.4192724959 1.4888073791 O -3.3419021249 2.6509528784 -0.1750151708 N -1.6877403154 1.0846557204 -0.1599762638 N -0.4777895413 0.6522866499 0.2043458250 C -2.4629709108 0.1000953276 -0.8430562375 C 0.2985913012 1.4402183796 0.8446761536 C -2.1995571647 2.3311657957 0.1349579011 C -0.0488986345 2.7750841499 1.1918085774 C -1.2741871606 3.1988815586 0.8342699019 C -2.5912983240 -1.1575779294 -0.2699619794 C -3.0265452873 0.3775499135 -2.0802320035 C 1.1298064254 -1.8244332245 -1.1371445712 C 4.4438535726 0.3775635384 0.7349018748 C -3.2878405274 -2.1481469256 -0.9448173363 C -3.7284079498 -0.6185735401 -2.7432605103 C -3.8611687243 -1.8804147266 -2.1799506200 C 0.7334698948 -1.2873267201 -2.4861531429 C 5.3966560736 -0.5207496166 -0.0080830649 H 0.6513318057 3.4067883021 1.7214211757 H -1.6165288400 4.1968763118 1.0702146650 H -2.1395445825 -1.3674658563 0.6907853605 H -2.9026616074 1.3480114655 -2.5404221181 H 1.7012743227 -2.7477931973 -1.2323363828 H 0.2515555429 -2.0312710557 -0.5267541163 H 3.9325083730 1.0579335570 0.0526131331 H 4.9656533037 0.9838027952 1.4733305430 H -3.3834878120 -3.1293910095 -0.5000102645 H -4.1640471345 -0.4071924315 -3.7104610162 H -4.4052250723 -2.6542098295 -2.7047015917 H 1.6019226098 -1.0786820936 -3.1108747273 H 0.1291396747 -2.0374092064 -2.9969099588 H 0.1368769448 -0.3798965285 -2.4003825077 H 6.1372742325 0.0939907667 -0.5195194841 H 5.9278150258 -1.1874443961 0.6702936834 H 4.8830193414 -1.1204244674 -0.7586785849 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1_new/Pyridaphenthion/gaussian/water/CONF32/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction Pyridaphenthion CONF32 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1_new/Pyridaphenthion/gaussian/water/CONF32/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 Pyridaphenthion CONF32 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1_new/Pyridaphenthion/gaussian/water/CONF32/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point Pyridaphenthion CONF32 water 0 1