%chk=/home/apulgar/almacen/pesticidas/G1/Temephos/gaussian/water/CONF243/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization Temephos CONF243 water 0 1 S -0.0106301925 -3.3430012029 -0.5117292236 S -6.3408972426 -0.5708023554 -0.6362829120 S 3.9297909233 2.2501081786 -1.0085550763 P -5.5987906160 0.7194018629 0.5622242505 P 5.3280790529 1.1786815904 -0.2564779106 O -3.9899637389 0.9258431736 0.4530657369 O 5.1304087024 -0.4243679544 -0.3321497386 O -5.8961191698 0.3996140257 2.0882269839 O -6.0678469572 2.2341949213 0.4309994909 O 6.7808207487 1.3262248524 -0.8934631739 O 5.6404926442 1.3503857060 1.2948057128 C -1.2003686037 -2.0621706071 -0.2153820537 C 1.4998318569 -2.4156417079 -0.4532893701 C -3.1008127536 -0.1023925052 0.2376699418 C 3.9033117801 -1.0521651017 -0.3609313644 C -1.2779425004 -0.9563668843 -1.0578126570 C 1.8104596484 -1.6198398356 0.6461946672 C -2.0870667617 -2.1818975432 0.8470396876 C 2.4053547361 -2.5279212331 -1.5009616589 C -2.2240967048 0.0267994226 -0.8303006315 C 3.0080835728 -0.9274089353 0.6921986082 C -3.0466385071 -1.2048430444 1.0748792245 C 3.6131040376 -1.8461646875 -1.4557106093 C -5.3455234180 1.1726811014 3.1679334693 C -6.1677238721 2.8640285989 -0.8531190691 C 6.9473364111 1.3732191245 -2.3167387016 C 5.7590626897 2.6577057587 1.8732047431 H -0.5998029560 -0.8579047519 -1.8955534252 H 1.1178153755 -1.5343843300 1.4734125459 H -2.0297561182 -3.0324102035 1.5133500989 H 2.1694242776 -3.1353333561 -2.3646696956 H -2.2848391681 0.8890803219 -1.4814279365 H 3.2465558964 -0.3183139415 1.5545835968 H -3.7192668270 -1.3039810085 1.9169963766 H 4.3185246053 -1.9277350710 -2.2724077762 H -5.6325324476 0.6649819986 4.0837944970 H -5.7549908146 2.1813647033 3.1745879695 H -4.2591968366 1.2162709353 3.1125473933 H -6.8913901109 2.3470021839 -1.4822018753 H -6.5077480671 3.8799910383 -0.6738556997 H -5.2014216690 2.8929813886 -1.3559751797 H 6.5572177764 0.4722861811 -2.7908822731 H 6.4531527059 2.2484196083 -2.7371544781 H 8.0159144334 1.4388173991 -2.5017292488 H 5.9659961382 2.5103705725 2.9294061597 H 6.5789224620 3.2156417120 1.4216980409 H 4.8311349640 3.2175685816 1.7618019749 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1/Temephos/gaussian/water/CONF243/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction Temephos CONF243 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1/Temephos/gaussian/water/CONF243/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 Temephos CONF243 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1/Temephos/gaussian/water/CONF243/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point Temephos CONF243 water 0 1