%chk=/home/apulgar/almacen/pesticidas/G1/Triazophos/gaussian/water/CONF106/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization Triazophos CONF106 water 0 1 S 1.4725942728 -1.0577241335 -1.8966024774 P 2.0757261472 -0.0462951936 -0.3906275320 O 0.9762501125 0.9657077701 0.2778358052 O 2.5585049061 -0.9895493161 0.7947252504 O 3.1835499578 1.0741825620 -0.6013624726 N -2.2787648361 0.2128174496 0.4105745608 N -1.2516938823 0.7456826311 -0.2597367349 N -0.5637785784 -0.0877272572 1.7105268943 C -3.5799881343 0.1734093491 -0.1388849782 C -0.2691944660 0.5302186057 0.5641742563 C 3.2001899823 -0.4845028810 1.9939271406 C 4.2619306828 0.9169698034 -1.5494612356 C -1.8517995405 -0.2806519906 1.5760083037 C -4.6825960032 0.2929124582 0.6954776594 C -3.7331944881 0.0088887019 -1.5088014795 C -5.9548897665 0.2310491321 0.1463155094 C -5.0100872569 -0.0355670734 -2.0454202276 C 2.9944494585 -1.4872583329 3.0991976054 C 5.2576036938 -0.1389622617 -1.1373633034 C -6.1230009089 0.0710238449 -1.2219749136 H 4.2607729468 -0.3505733078 1.7792408060 H 2.7829050630 0.4843735926 2.2727771601 H 3.8410186863 0.7008222054 -2.5329760956 H 4.7311525444 1.8976624331 -1.5919058340 H -2.4977685626 -0.7772384775 2.2827485902 H -4.5568219106 0.4465770900 1.7596185294 H -2.8671255740 -0.0920759321 -2.1482969860 H 3.4042857451 -2.4629297542 2.8386274580 H 3.5102633786 -1.1372978125 3.9932865303 H 1.9397088061 -1.6041091849 3.3455408188 H 5.6639652979 0.0562350384 -0.1450629830 H 4.8282054280 -1.1412575389 -1.1514006719 H 6.0867885096 -0.1300283552 -1.8450892166 H -6.8165495280 0.3247410314 0.7932168982 H -5.1323797064 -0.1632994797 -3.1125747680 H -7.1173162856 0.0332005624 -1.6459579612 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1/Triazophos/gaussian/water/CONF106/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction Triazophos CONF106 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1/Triazophos/gaussian/water/CONF106/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 Triazophos CONF106 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1/Triazophos/gaussian/water/CONF106/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point Triazophos CONF106 water 0 1