%chk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF902/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq Optimization pefurazoate CONF902 gas 0 1 O 1.2208029270 -1.5453948252 1.2437136950 O -3.7653384734 0.2463918678 0.0023188028 O 0.7289412734 -1.5301854481 -0.9398410862 O -0.7265302808 2.6757527541 -2.1538443788 N -0.5082583209 0.8989835436 -0.7652405501 N 1.2565719315 2.4236645313 -1.0726751260 N 3.4588481662 2.3819178014 -0.9523584898 C 0.0689766035 0.3404671772 0.4427612140 C -0.9046554019 0.3105446526 1.6299940259 C -1.7292663143 0.3085771229 -1.3163107026 C 0.6901706070 -1.0230345389 0.1479269770 C -0.0715921615 2.0277112050 -1.3767315379 C -1.4041516125 1.6963028725 2.0090020496 C -3.0145223917 0.9353852543 -0.8896497517 C 1.8958123424 -2.8053484833 1.1422870599 C 0.9320904280 -3.9737200560 1.2286041660 C -3.6494579918 2.0866285825 -1.2223718087 C 1.6715046843 -5.3128922904 1.1670035156 C 1.6621380452 3.7223773288 -0.8741816514 C 2.3950476281 1.6647245330 -1.1290461353 C -4.8630734894 2.1076417130 -0.4752300733 C -4.8755603607 0.9646375696 0.2469820925 C 3.0163963518 3.6651302160 -0.7799230825 C 2.5993720018 -5.5249480511 2.3216857476 C 3.9098207699 -5.7060721540 2.2259702702 H 0.8943522961 0.9859770148 0.7523236379 H -1.7441148746 -0.3567711234 1.4290902304 H -0.3720577684 -0.1212000060 2.4776026969 H -1.7394796866 -0.7488390438 -1.0550255629 H -1.6527188966 0.3484144378 -2.4024101424 H -1.9752788355 2.1700691991 1.2116206492 H -2.0530700497 1.6374688021 2.8820553707 H -0.5741009541 2.3584935930 2.2627516535 H 2.5952787180 -2.8152704667 1.9773082194 H 2.4750290944 -2.8508817468 0.2173261200 H 0.2167940403 -3.9258664652 0.4053791672 H 0.3585541054 -3.9082144716 2.1577725488 H -3.2897464272 2.8299704886 -1.9120662239 H 2.2223173501 -5.3905113066 0.2253964947 H 0.9262379791 -6.1133784767 1.1527682661 H 0.9619573557 4.5368660233 -0.8142601940 H 2.3718466842 0.6087194633 -1.3510640081 H -5.6233636532 2.8705794753 -0.4822413635 H -5.5820035129 0.5412894036 0.9413507779 H 3.7008555482 4.4782951939 -0.6005799577 H 2.1397969030 -5.5213462135 3.3071977656 H 4.5281976970 -5.8568596138 3.1002147989 H 4.4152230372 -5.7185358017 1.2675308833 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF902/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx Wavefunction pefurazoate CONF902 gas 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF902/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) Electronic spectrum pefurazoate CONF902 gas 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF902/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read Single Point pefurazoate CONF902 gas 0 1