%chk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF480/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq Optimization pefurazoate CONF480 gas 0 1 O 1.5127345317 -1.9061635073 1.0654212636 O -3.0711433038 -0.3650773772 0.0951033208 O 1.6880533619 -1.3591206593 -1.0938984023 O -0.4592840265 2.6119319538 -1.9788372509 N 0.0293799271 0.7854531130 -0.7341816207 N 1.5726962740 2.5477329775 -0.9692238815 N 3.0567566227 4.1279900536 -0.5669636672 C 0.6907258357 0.2205116453 0.4266641191 C -0.2038538607 0.1536618978 1.6693095765 C -1.1287866862 0.0872106893 -1.2909455349 C 1.3426036437 -1.1049306483 0.0272148478 C 0.3010309207 2.0006666930 -1.2696612857 C -0.7585647002 1.5156262386 2.0593930605 C -2.4618693262 0.4931040687 -0.7579066888 C 2.0545020390 -3.2118377637 0.8380445804 C 1.6281961294 -4.0969887617 1.9894361050 C -3.2549908314 1.5750034819 -0.9544324737 C 0.1087832972 -4.1847148891 2.1660454717 C 2.8134037912 1.9488098239 -1.0513713467 C 1.7946662866 3.8674272867 -0.6960864642 C -4.4209198114 1.3698066419 -0.1603308417 C -4.2502802134 0.1765255391 0.4516335388 C 3.7028916386 2.9443297532 -0.7977917335 C -0.5972578335 -4.6125753270 0.9190012960 C -1.5163487193 -3.8987379207 0.2816169769 H 1.5233621471 0.8784715429 0.6918661368 H -1.0154886075 -0.5614842391 1.5303024980 H 0.4008793378 -0.2335118676 2.4898339569 H -0.9886535940 -0.9827328877 -1.1303080757 H -1.1148385578 0.2332711329 -2.3703636112 H -1.4379216760 1.9204154330 1.3101407893 H -1.3134757365 1.4437169484 2.9941332125 H 0.0424607582 2.2420938461 2.2119045396 H 3.1432416476 -3.1429798996 0.7744913036 H 1.6890740604 -3.6037528454 -0.1123834427 H 2.0842069357 -3.7535819629 2.9210238570 H 2.0384633155 -5.0928067262 1.7978405328 H -3.0282195463 2.4173329829 -1.5846070336 H -0.2860487901 -3.2249473187 2.5049206272 H -0.0992109594 -4.9015818137 2.9660006755 H 2.9391634265 0.9154334803 -1.3262627340 H 0.9832940017 4.5709403168 -0.5948860565 H -5.2714694442 2.0237126841 -0.0646179255 H -4.8595523819 -0.3961378180 1.1308310009 H 4.7788048861 2.8758094777 -0.7814463765 H -0.3149923638 -5.5827599953 0.5171093376 H -1.9935168660 -4.2624366306 -0.6182074374 H -1.8412889663 -2.9296995205 0.6419179030 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF480/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx Wavefunction pefurazoate CONF480 gas 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF480/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) Electronic spectrum pefurazoate CONF480 gas 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF480/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read Single Point pefurazoate CONF480 gas 0 1