%chk=/home/apulgar/almacen/pesticidas/G1_new2/Parathion/gaussian/gas/CONF28/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq Optimization Parathion CONF28 gas 0 1 S -2.2469904954 0.3703670082 -1.8299574213 P -2.1386495598 0.2242518463 0.0762968954 O -0.8350567726 0.9171909332 0.7707867609 O -3.2830408143 0.9143682688 0.9295038868 O -2.0999075979 -1.2359103327 0.7041968842 O 4.8531818209 -1.5851996642 0.5717746947 O 4.8840322717 -0.4733678179 -1.2570617845 N 4.3500995345 -0.8524829768 -0.2441073054 C 0.4278978046 0.4726391763 0.4981640921 C -3.9592533841 2.1028592693 0.4967240559 C -2.1515591974 -2.4412101473 -0.0753852650 C 1.0626664941 -0.3445745241 1.4237101092 C 1.0708957592 0.8588883572 -0.6703706814 C 2.9897323084 -0.3897344270 0.0150251058 C 2.3540999997 -0.7763637649 1.1849395346 C 2.3623034696 0.4267081071 -0.9128296063 C -3.0933173010 3.3381502899 0.5983379744 C -0.7730104827 -2.8843211249 -0.5049272259 H -4.3178401566 1.9631440456 -0.5255975861 H -4.8252763421 2.1795555803 1.1523155732 H -2.6175197969 -3.1796227076 0.5763966230 H -2.7990737755 -2.2967752056 -0.9423788674 H 0.5464665576 -0.6334945733 2.3286598697 H 0.5632441739 1.4937449354 -1.3824920908 H 2.8571965417 -1.4104830446 1.8998257593 H 2.8715338944 0.7231508949 -1.8178537509 H -3.6963516754 4.2185034102 0.3751107399 H -2.6805637771 3.4564329857 1.5992697959 H -2.2710179962 3.3141727522 -0.1162334667 H -0.8457729870 -3.8362669964 -1.0320140980 H -0.3170788694 -2.1631017139 -1.1834760269 H -0.1119308239 -3.0237816785 0.3498406352 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Parathion/gaussian/gas/CONF28/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx Wavefunction Parathion CONF28 gas 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Parathion/gaussian/gas/CONF28/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) Electronic spectrum Parathion CONF28 gas 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Parathion/gaussian/gas/CONF28/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read Single Point Parathion CONF28 gas 0 1