%chk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF132/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq Optimization pefurazoate CONF132 gas 0 1 O 0.3882716496 -0.7330049529 0.4896305295 O -3.3349485612 0.0381063644 0.2478440493 O -0.9666791526 -0.6420180194 2.2697435715 O 0.3062148597 1.0754047968 -2.2866394900 N -0.4724358008 1.7433479087 -0.2466838963 N 1.8144375672 1.8129552161 -0.7620882753 N 3.5216840996 2.9661702606 0.0266732872 C -0.2747085152 1.4080136631 1.1661441451 C -1.1950338437 2.1786759235 2.1032889514 C -1.8407705599 1.6653788939 -0.7580727101 C -0.3601384969 -0.1060354811 1.3869937730 C 0.5029746852 1.4869144198 -1.1726173579 C -1.0373362267 3.6862029347 1.9762023841 C -2.4537342656 0.3069971989 -0.7421318727 C 0.3863956636 -2.1624007908 0.4812179149 C 1.1860445542 -2.6053279189 -0.7252284261 C -2.3099185818 -0.7851017286 -1.5334949265 C 1.2111474486 -4.1285050943 -0.8634933358 C 2.9508532339 1.1581926075 -1.1731462447 C 2.2313180821 2.9069210856 -0.0512759597 C -3.1563500808 -1.7916050745 -0.9837515908 C -3.7475447801 -1.2301087982 0.0969184588 C 3.9839751941 1.8748909038 -0.6602465553 C 1.9177214366 -4.8057171586 0.2683099470 C 1.3733536322 -5.6924754016 1.0904319135 H 0.7498856955 1.6781603710 1.4339122476 H -2.2354372079 1.8818789285 1.9647261276 H -0.9466008838 1.8727931223 3.1202786605 H -1.8324893675 2.0482922711 -1.7763189134 H -2.4596677982 2.3495521871 -0.1762594329 H -0.0186310057 4.0013133049 2.2095186266 H -1.2717517087 4.0485029389 0.9744169553 H -1.6992861814 4.2002686999 2.6720604246 H -0.6427957629 -2.5258263898 0.4200062104 H 0.8179827475 -2.5405603030 1.4107332139 H 2.2096000900 -2.2255577332 -0.6486369634 H 0.7529634289 -2.1640174383 -1.6263480542 H -1.6721968721 -0.8557425833 -2.3985475040 H 1.7143301885 -4.3791381869 -1.8020400317 H 0.1909164366 -4.5133949782 -0.9501143214 H 2.9085627395 0.2635632114 -1.7684497382 H 1.5370546420 3.6323592041 0.3444971412 H -3.3091134194 -2.7934263580 -1.3492004562 H -4.4559294367 -1.5969101143 0.8205831493 H 5.0385726673 1.6696845612 -0.7479426081 H 2.9585699415 -4.5260147266 0.4117933307 H 1.9396129337 -6.1456313901 1.8924930191 H 0.3397136181 -6.0018816305 0.9923053059 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF132/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx Wavefunction pefurazoate CONF132 gas 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF132/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) Electronic spectrum pefurazoate CONF132 gas 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF132/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read Single Point pefurazoate CONF132 gas 0 1