%chk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF142/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq Optimization pefurazoate CONF142 gas 0 1 O 0.7843657982 -0.7539082425 0.9522400042 O -3.0568800586 -0.1861466765 0.2525398800 O -0.8643923164 -0.6988076092 2.4741031866 O 0.6867614732 0.9488774882 -2.0359909906 N -0.2783109390 1.6056803860 -0.0783424899 N 2.0435072156 1.7425317339 -0.4037334533 N 4.2262241754 1.6355880696 -0.1155174984 C -0.1806524991 1.3444439368 1.3590611441 C -1.2236079086 2.0907760227 2.1800370894 C -1.5978691319 1.5010761905 -0.7012786434 C -0.1706167169 -0.1584204538 1.6616757169 C 0.7782621516 1.3779222084 -0.9136397481 C -1.1417127656 3.5995323171 2.0010516660 C -2.1985932855 0.1402667686 -0.7402051968 C 1.0596649657 -2.1424137971 1.1767394320 C 0.3890840925 -3.0295886122 0.1489002550 C -2.0861063697 -0.8965059466 -1.6061929092 C 0.8856875864 -2.7941205550 -1.2685898826 C 2.3940417958 2.8474565437 0.3430548032 C 3.1992912272 1.0625392915 -0.6576720391 C -2.9291008907 -1.9303560233 -1.1048000412 C -3.4864515050 -1.4387440920 0.0261688904 C 3.7403693226 2.7564607199 0.5014404165 C 0.2847036176 -3.6789611023 -2.3143025390 C -0.6155164864 -4.6363672386 -2.1281615883 H 0.7965135932 1.7013841314 1.6946433394 H -2.2288871969 1.7247079559 1.9693093877 H -1.0450226706 1.8425769197 3.2269832663 H -1.5093628223 1.8783453059 -1.7176188274 H -2.2713187749 2.1811041823 -0.1786370713 H -0.1603996167 3.9814990669 2.2887837815 H -1.3241624746 3.9110705525 0.9718254880 H -1.8784505673 4.1001360236 2.6281067247 H 0.7540299143 -2.4236046737 2.1849403156 H 2.1460554446 -2.2282425835 1.1126099958 H -0.6941829444 -2.8980964155 0.2050056153 H 0.5922767294 -4.0641608863 0.4429693871 H -1.4738104441 -0.9206310229 -2.4917782301 H 1.9749917756 -2.9227200292 -1.3006805474 H 0.7133310384 -1.7543285809 -1.5608672277 H 1.6798381987 3.5970440777 0.6373460996 H 3.2052625125 0.1492607885 -1.2311135434 H -3.0867012132 -2.9054077381 -1.5338089447 H -4.1780683645 -1.8480641036 0.7433572176 H 4.3907494002 3.4435815180 1.0185911267 H 0.6423449158 -3.4984990445 -3.3237668012 H -0.9837581234 -5.2251671093 -2.9572253026 H -1.0184071850 -4.8783155168 -1.1530062675 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF142/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx Wavefunction pefurazoate CONF142 gas 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF142/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) Electronic spectrum pefurazoate CONF142 gas 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF142/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read Single Point pefurazoate CONF142 gas 0 1