%chk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF356/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq Optimization pefurazoate CONF356 gas 0 1 O -0.3926559558 -1.2556833289 0.0275612874 O -2.4321268924 -0.0628223045 -1.9747353990 O -1.2236790963 -1.1903684279 2.1049278373 O 0.1092564000 3.2930510474 -1.3541858830 N -0.5646310661 1.5050630319 -0.1072541675 N 1.7089402211 1.9037226249 -0.5481463947 N 3.5251477764 0.6526147038 -0.5776653412 C -0.3207994437 0.8272688848 1.1609971519 C -0.9250795751 1.5637063333 2.3596344565 C -1.9612750828 1.7598139472 -0.4534519434 C -0.7301301023 -0.6467307946 1.1566228442 C 0.3629395564 2.3095933406 -0.7078929761 C -0.4811359836 3.0167270876 2.4361062795 C -2.7037712634 0.5215135515 -0.7912269061 C -0.6226118223 -2.6683842678 -0.0646710271 C 0.4856117185 -3.4785192990 0.5813125795 C -3.6530322870 -0.1876621437 -0.1334659066 C 1.8583129884 -3.2721221627 -0.0592785036 C 2.7773599656 2.7633320189 -0.4308942890 C 2.2325398929 0.6428325619 -0.6517725724 C -3.9824000271 -1.2907161683 -0.9749041024 C -3.2060632391 -1.1567064082 -2.0746445828 C 3.8780665122 1.9678098517 -0.4297559878 C 2.9121011616 -4.1263575215 0.5700758799 C 4.0308538323 -3.6629495980 1.1101599212 H 0.7603638163 0.8137532193 1.3227989911 H -2.0149486974 1.4941110181 2.3547547648 H -0.6081724256 1.0369569336 3.2597082332 H -1.9764879989 2.4513770593 -1.2938570751 H -2.4774364004 2.2639344393 0.3666593142 H 0.6073499506 3.1033336035 2.4341063618 H -0.8594521475 3.6190971616 1.6092531584 H -0.8397794719 3.4749795230 3.3571182203 H -0.6710669632 -2.8675714797 -1.1356554648 H -1.5927768601 -2.9130191048 0.3692130978 H 0.1989511552 -4.5315193148 0.4933000820 H 0.5312722792 -3.2698348493 1.6520379145 H -4.0644857967 0.0400287167 0.8360679486 H 2.1656094712 -2.2269365611 0.0109795600 H 1.7906680999 -3.5055946855 -1.1282060577 H 2.6495976029 3.8288463281 -0.3577731283 H 1.6074406952 -0.2198939770 -0.8138252687 H -4.7015587269 -2.0696582855 -0.7855633581 H -3.1118574509 -1.7334702439 -2.9798165102 H 4.9087211526 2.2684666809 -0.3344317193 H 2.7242305121 -5.1970129936 0.5770827727 H 4.7625915208 -4.3237016404 1.5546830417 H 4.2601094119 -2.6038754646 1.1184771608 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF356/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx Wavefunction pefurazoate CONF356 gas 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF356/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) Electronic spectrum pefurazoate CONF356 gas 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF356/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read Single Point pefurazoate CONF356 gas 0 1