%chk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF231/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq Optimization pefurazoate CONF231 gas 0 1 O 0.0732861435 -1.0416550938 0.2120946742 O -3.6186271212 0.2853180238 0.1117477842 O -1.4220260312 -1.0530616033 1.8802704523 O 0.1620395989 1.3267061326 -2.2508041852 N -0.5213771981 1.6489306248 -0.0989666273 N 1.7590159770 1.5450463868 -0.6624895159 N 3.9241099744 1.1300131183 -0.7192600654 C -0.3628197367 1.0292857945 1.2190960778 C -1.1635588789 1.7262734944 2.3110159857 C -1.8902154861 1.8422459807 -0.5758669489 C -0.6677043610 -0.4714493313 1.1542305874 C 0.4134278151 1.4757951445 -1.0824342225 C -0.8105494842 3.1988954535 2.4542215830 C -2.6674537275 0.5906280144 -0.7985568142 C -0.1169124080 -2.4352600564 -0.0549741103 C 1.0321328843 -2.9065359063 -0.9181081024 C -2.6257907138 -0.3693732150 -1.7563303275 C 2.4152511115 -2.8007919350 -0.2654724806 C 2.3380628186 2.3510596623 0.2954016639 C 2.7765298668 0.8468818319 -1.2479926425 C -3.6155167993 -1.3309430170 -1.3999585895 C -4.1792194895 -0.8773701450 -0.2559695669 C 3.6667746935 2.0747674102 0.2370566530 C 2.5161630262 -3.5431543376 1.0302664574 C 3.1886177836 -4.6729838063 1.2051774031 H 0.6914775641 1.1016177659 1.4965926609 H -2.2352072627 1.5949143385 2.1566980926 H -0.9476917212 1.2099475450 3.2473474400 H -1.8381692563 2.4126839691 -1.5007676015 H -2.4156751951 2.4695017579 0.1447666457 H -1.3938003348 3.6563434337 3.2524686811 H 0.2423903838 3.3332534381 2.7084665774 H -1.0031623325 3.7658720634 1.5426298768 H -1.0721240037 -2.5645136287 -0.5692323002 H -0.1692290096 -2.9943218142 0.8810342538 H 1.0285976839 -2.3535570062 -1.8618059068 H 0.8364841679 -3.9518143426 -1.1712956859 H -1.9655322265 -0.3818966333 -2.6072106165 H 2.6689558447 -1.7496664116 -0.1045778102 H 3.1581915823 -3.1883179471 -0.9661196754 H 1.7731943795 3.0611547103 0.8737445764 H 2.5958740949 0.1435259840 -2.0451743577 H -3.8751891300 -2.2330857584 -1.9284399231 H -4.9581113917 -1.2606855284 0.3814205435 H 4.4571017735 2.5132804993 0.8248271893 H 1.9924686058 -3.1155044899 1.8804552113 H 3.2238290153 -5.1711020074 2.1644860307 H 3.7411139629 -5.1380707057 0.3976937798 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF231/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx Wavefunction pefurazoate CONF231 gas 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF231/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) Electronic spectrum pefurazoate CONF231 gas 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF231/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read Single Point pefurazoate CONF231 gas 0 1