%chk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF131/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq Optimization pefurazoate CONF131 gas 0 1 O -0.2397827339 -1.4019895256 0.0169426527 O -2.1658439610 0.3222607186 -2.1391534373 O -1.3616900201 -1.2263028398 1.9444962423 O -0.1951666999 3.2929007959 -1.2235789301 N -0.5415088591 1.4320681190 0.0428925486 N 1.5881750607 1.9577848750 -0.8052765348 N 3.4152858293 0.8172695405 -1.2815139120 C -0.0391737978 0.6401551191 1.1613939859 C -0.2689160240 1.3188848161 2.5121161324 C -1.9902443896 1.5657349983 -0.0693852129 C -0.6369306026 -0.7651369363 1.1067793645 C 0.2190727017 2.2985153833 -0.6865738962 C 0.5523590237 0.6944643204 3.6323262410 C -2.5928789915 0.4677174258 -0.8701699975 C -0.6726445928 -2.7485294635 -0.1870435328 C 0.0204539839 -3.7572858482 0.7118802596 C -3.5345089879 -0.4647847701 -0.5884996594 C 1.5482544619 -3.6521148474 0.7458663093 C 2.6115082292 2.8751276152 -0.8921304020 C 2.1404288820 0.7325496116 -1.0711120456 C -3.6954606456 -1.2389712620 -1.7767633026 C -2.8333050128 -0.7141708968 -2.6770689097 C 3.7244630564 2.1468325941 -1.1629911571 C 2.0706428703 -2.5723341413 1.6430220345 C 2.9831033816 -1.6665062810 1.3147719007 H 1.0378866837 0.5137981775 1.0433823902 H 0.0165211428 2.3678493006 2.4018970503 H -1.3254829495 1.3059824643 2.7843915041 H -2.2162847512 2.5365595682 -0.5097637031 H -2.4454679960 1.5591742827 0.9216827049 H 0.4219325712 1.2551376684 4.5572464512 H 0.2569918913 -0.3341777291 3.8293513756 H 1.6172446365 0.7017649533 3.3935256254 H -0.4309418365 -2.9454881136 -1.2314999231 H -1.7572516309 -2.8103966669 -0.0783700523 H -0.2634983219 -4.7423828885 0.3310639672 H -0.3801070747 -3.7017427320 1.7258713190 H -4.0412004774 -0.5948542541 0.3535338804 H 1.9506592079 -3.5330960166 -0.2643005211 H 1.9373481009 -4.6068084670 1.1146374363 H 2.4476278975 3.9290523830 -0.7534507654 H 1.5478789474 -0.1671844558 -1.1148982603 H -4.3618077503 -2.0705830612 -1.9339027922 H -2.6006323055 -0.9590781827 -3.7000747020 H 4.7345792849 2.5034332962 -1.2833482454 H 1.6748740478 -2.5752571832 2.6562616439 H 3.3406725694 -0.9416926057 2.0344724524 H 3.4155380994 -1.6063409187 0.3236582086 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF131/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx Wavefunction pefurazoate CONF131 gas 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF131/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) Electronic spectrum pefurazoate CONF131 gas 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF131/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read Single Point pefurazoate CONF131 gas 0 1