%chk=/home/apulgar/almacen/pesticidas/G1_new/Phosmet/gaussian/water/CONF21/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization Phosmet CONF21 water 0 1 S -1.8267021778 -1.7260731314 0.1383173093 S -3.2377247696 0.1258610751 -2.1722568315 P -2.0573306315 0.1762473186 -0.6567869057 O 1.3977352372 -2.7446812778 0.2163862292 O 0.2328497427 1.2136092265 2.1510451737 O -0.5907767165 0.7706534767 -0.9330198210 O -2.4858410995 1.0376243853 0.6168514542 N 0.5265724037 -0.9192964141 1.3139240710 C 2.5519153746 -0.6130439018 0.2877462888 C 2.1868695458 0.5934530241 0.8633946179 C 1.4809862081 -1.5921158862 0.5591224637 C 0.8808756480 0.4128503773 1.5265923492 C -0.7572303899 -1.4637553044 1.6140138230 C 3.7228641522 -0.7503522642 -0.4251843420 C 2.9752848938 1.7180461395 0.7528527486 C 4.5277018812 0.3804050869 -0.5458631990 C 4.1603266828 1.5923030329 0.0312334842 C 0.1417910945 0.4154056628 -2.1107651516 C -2.6160429786 2.4657789171 0.5215935337 H -0.6617147096 -2.4565954377 2.0518632198 H -1.2641323829 -0.8281516211 2.3343440161 H 4.0073812707 -1.6903690814 -0.8784187991 H 2.6891084147 2.6609280810 1.1991206063 H 5.4535893942 0.3180245397 -1.1012145042 H 4.8064350307 2.4515974269 -0.0857390698 H 0.3878031183 -0.6475717414 -2.1178113313 H 1.0603204146 0.9956178663 -2.0931631374 H -0.4238129290 0.6592015182 -3.0097244378 H -3.1540992319 2.7552110147 -0.3816040680 H -1.6384674843 2.9447826697 0.5333298076 H -3.1860559442 2.7840679685 1.3900118149 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1_new/Phosmet/gaussian/water/CONF21/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction Phosmet CONF21 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1_new/Phosmet/gaussian/water/CONF21/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 Phosmet CONF21 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1_new/Phosmet/gaussian/water/CONF21/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point Phosmet CONF21 water 0 1