%chk=/home/apulgar/almacen/pesticidas/G1_new/Pyraclofos/gaussian/water/CONF371/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization Pyraclofos CONF371 water 0 1 Cl -6.6975298624 -1.1494440154 -1.3158138820 S 2.6732414101 0.7978366668 -1.4157898490 P 3.0884555855 0.7494924590 0.6107006574 O 1.7960662206 1.3572427369 1.3803570945 O 4.0227102434 2.0061079341 0.8666364728 O 3.5300837679 -0.5773376949 1.1025270839 N -1.3254863290 -0.1623314975 0.9355714597 N -0.8407988620 -0.9716129321 1.8814753012 C 2.6279855245 -0.9854198169 -1.8489799212 C 1.3176147466 -1.6779858247 -1.5296680583 C 0.6520764379 0.6021338224 1.3758381007 C -2.6053182738 -0.3944119882 0.3938365919 C -0.4485867400 0.8095807940 0.5908152008 C 0.3637347341 -0.5247902607 2.1598438140 C 0.1328428728 -1.1361277819 -2.3097668256 C 5.4110853972 1.9819186062 0.4509721628 C -3.4625197657 -1.2985447925 1.0112788858 C -3.0149161792 0.2723432360 -0.7552852854 C -4.7205394870 -1.5336854112 0.4827999712 C -4.2768189283 0.0450907672 -1.2786685243 C 6.3044038231 1.4440198957 1.5391746520 C -5.1229684853 -0.8587645785 -0.6582661285 H 3.4756888484 -1.4737485535 -1.3731620665 H 2.8152640543 -0.9896309098 -2.9242727386 H 1.4572943039 -2.7358605642 -1.7698459175 H 1.1259426895 -1.6359582531 -0.4552754005 H -0.6528247795 1.5704211437 -0.1427162910 H -0.0320176203 -0.0754843670 -2.1154852857 H -0.7831153508 -1.6648257907 -2.0451704446 H 0.2845999035 -1.2549990883 -3.3841002674 H 0.9767451504 -1.0057721455 2.9058328250 H 5.6539059057 3.0167386620 0.2175682828 H 5.5176093075 1.4039132328 -0.4706604874 H -3.1585613651 -1.8241467593 1.9044039759 H -2.3659518911 0.9684702214 -1.2678243562 H -5.3792998843 -2.2396704907 0.9695868181 H -4.5846690097 0.5702192357 -2.1722252124 H 7.3420269651 1.5242053472 1.2131429071 H 6.1993124679 2.0157977412 2.4613247986 H 6.1028643759 0.3947516201 1.7520250338 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1_new/Pyraclofos/gaussian/water/CONF371/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction Pyraclofos CONF371 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1_new/Pyraclofos/gaussian/water/CONF371/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 Pyraclofos CONF371 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1_new/Pyraclofos/gaussian/water/CONF371/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point Pyraclofos CONF371 water 0 1