%chk=/home/apulgar/almacen/pesticidas/G1_new2/Parathion/gaussian/gas/CONF40/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq Optimization Parathion CONF40 gas 0 1 S -2.2286190868 0.0519124597 -1.8238283416 P -2.0418497993 0.1804233381 0.0780886403 O -0.7587668330 1.0347068186 0.6083876872 O -3.2003102680 0.9107227860 0.8798872143 O -1.8730863823 -1.1712958391 0.8975445039 O 5.0188643407 -1.2567285331 0.7497594063 O 5.0038987875 -0.4305024756 -1.2244311497 N 4.4853780073 -0.6768699494 -0.1637222639 C 0.5159545793 0.5917913750 0.3956667522 C -3.9590942311 1.9933031982 0.3237723582 C -1.9708860583 -2.4756022656 0.3019606195 C 1.1750510966 -0.0695233523 1.4231478870 C 1.1449873550 0.8316052251 -0.8178312058 C 3.1055134948 -0.2404339335 0.0295140269 C 2.4805870330 -0.4860403613 1.2425413384 C 2.4512706678 0.4152932606 -1.0015473697 C -3.1734547508 3.2835038046 0.2658570053 C -0.6360465869 -2.9435089474 -0.2277752827 H -4.3188758545 1.7113570740 -0.6684916331 H -4.8213457218 2.0913944742 0.9816160401 H -2.3291556842 -3.1246930318 1.1002071399 H -2.7201921090 -2.4689568836 -0.4918842480 H 0.6676858443 -0.2465348240 2.3612528348 H 0.6150615019 1.3426591295 -1.6091731058 H 3.0042014839 -0.9958472144 2.0376579587 H 2.9518403505 0.6006193765 -1.9402527801 H -2.3564964960 3.2266596300 -0.4528952368 H -3.8327534636 4.0924507997 -0.0493463367 H -2.7612888380 3.5434753250 1.2399273780 H 0.1267920446 -2.9433103900 0.5502044061 H -0.7317645203 -3.9625281847 -0.6041463833 H -0.2946678703 -2.3159420979 -1.0506538832 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Parathion/gaussian/gas/CONF40/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx Wavefunction Parathion CONF40 gas 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Parathion/gaussian/gas/CONF40/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) Electronic spectrum Parathion CONF40 gas 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/G1_new2/Parathion/gaussian/gas/CONF40/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read Single Point Parathion CONF40 gas 0 1