%chk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF213/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq Optimization pefurazoate CONF213 gas 0 1 O 0.2210144114 -0.7025478096 0.7428945859 O -3.4183262778 0.0728624036 0.0831640237 O -1.2861637040 -0.5151354941 2.3866204237 O 0.4633135412 1.0141882608 -2.1000471980 N -0.5190186150 1.7530889513 -0.1774328489 N 1.8132890366 1.7675302908 -0.4434987059 N 3.9849308431 1.5767055863 -0.1160353788 C -0.4730595449 1.4761689361 1.2599987714 C -1.4792307322 2.2906910066 2.0628367255 C -1.8264931399 1.6634058508 -0.8262554926 C -0.5969444692 -0.0256577713 1.5380867914 C 0.5463936845 1.4573939819 -0.9835647773 C -1.2987615762 3.7907488590 1.8867069329 C -2.4465636035 0.3085055240 -0.8271756749 C 0.2021701617 -2.1293779710 0.8089489464 C 1.1507238652 -2.6498455184 -0.2487395542 C -2.2318405784 -0.8089715432 -1.5648997750 C 1.1728296697 -4.1781974481 -0.2698945013 C 2.1930839683 2.8591359034 0.3094268280 C 2.9468132508 1.0430612544 -0.6767307407 C -3.1306218651 -1.7961648451 -1.0658955853 C -3.8197051180 -1.1994521421 -0.0651619986 C 3.5314904680 2.7157881262 0.4923148916 C 2.0867703377 -4.7118440598 -1.3259756422 C 3.1578170281 -5.4589669710 -1.0975772825 H 0.5211709217 1.7515562242 1.6218013747 H -2.5018165434 1.9913621300 1.8291752938 H -1.3398233209 2.0293155325 3.1123401376 H -1.7094480723 2.0099078477 -1.8508372279 H -2.4970770448 2.3695088784 -0.3355732318 H -2.0220739768 4.3365931796 2.4912807033 H -0.3053149585 4.1122634681 2.2046627713 H -1.4311584865 4.1094998434 0.8520369344 H -0.8155121454 -2.4875394025 0.6343486844 H 0.5054915149 -2.4582153258 1.8066882525 H 2.1604347832 -2.2759511215 -0.0601453510 H 0.8473904854 -2.2668321510 -1.2275267048 H -1.5133691515 -0.9080821911 -2.3610168654 H 0.1574814174 -4.5494270132 -0.4483215852 H 1.4755938106 -4.5621822983 0.7081853628 H 1.5029980848 3.6353119905 0.5914625533 H 2.9279227433 0.1304322515 -1.2509111165 H -3.2514411971 -2.8094416122 -1.4111492493 H -4.5947846265 -1.5418875914 0.5995410535 H 4.1983182070 3.3772084474 1.0218710183 H 1.8414246797 -4.4415910824 -2.3494996188 H 3.7891053604 -5.8079906577 -1.9030883301 H 3.4466225669 -5.7505033995 -0.0949608409 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF213/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx Wavefunction pefurazoate CONF213 gas 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF213/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) Electronic spectrum pefurazoate CONF213 gas 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF213/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read Single Point pefurazoate CONF213 gas 0 1