%chk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF381/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq Optimization pefurazoate CONF381 gas 0 1 O 0.5205920711 -0.7521617828 0.6723298098 O -3.2611293142 0.0090437610 0.3802653307 O -0.9193724889 -0.6687723351 2.3847178513 O 0.4216876058 1.0226483898 -2.1439136702 N -0.3946995934 1.7058626613 -0.1243389794 N 1.9020354370 1.7752935072 -0.6035330945 N 4.0989768346 1.6329144711 -0.4870533115 C -0.2131150036 1.3840945471 1.2935781538 C -1.1575371646 2.1501198016 2.2103909408 C -1.7556368903 1.6094110513 -0.6522797578 C -0.2830044348 -0.1297342806 1.5251516826 C 0.5974200558 1.4469488623 -1.0311057986 C -1.0196615715 3.6585677915 2.0707563231 C -2.3593059393 0.2485914223 -0.5979206661 C 0.5636003833 -2.1813774635 0.6953713223 C 1.5917844805 -2.6148289037 -0.3303675203 C -2.1762412278 -0.8752926760 -1.3347223106 C 1.7524893172 -4.1297269048 -0.3853681107 C 2.3254520171 2.8560791413 0.1413521069 C 3.0252452060 1.0875981968 -0.9630659199 C -3.0177114999 -1.8717676682 -0.7601729066 C -3.6454195802 -1.2729350677 0.2784700478 C 3.6781176324 2.7430560073 0.1944957883 C 0.6288387338 -4.9055706995 -1.0046764364 C -0.3832340641 -4.4207119198 -1.7115918619 H 0.8043379028 1.6709019735 1.5723805427 H -2.1916954934 1.8381729804 2.0604131329 H -0.9190591364 1.8578733751 3.2337356234 H -1.7340714996 1.9595581469 -1.6818679797 H -2.3846481856 2.3090789719 -0.1008344084 H -1.6955326271 4.1696982094 2.7552633629 H -0.0075384555 3.9898043302 2.3100573319 H -1.2492809322 4.0078246164 1.0633607060 H -0.4292361043 -2.5778016247 0.4743915952 H 0.8456018639 -2.5278304257 1.6934394374 H 2.5561992869 -2.1711399819 -0.0701812189 H 1.3271322181 -2.2206911468 -1.3155546543 H -1.5159548054 -0.9699310943 -2.1807722826 H 1.9312519535 -4.5152507602 0.6241832249 H 2.6671685820 -4.3692657818 -0.9374480827 H 1.6469842162 3.6063120820 0.5087262119 H 2.9739422420 0.1911489434 -1.5601525823 H -3.1354252366 -2.8947086098 -1.0765377725 H -4.3622055873 -1.6218804334 1.0025130998 H 4.3766670995 3.4072090693 0.6777582783 H 0.6904078555 -5.9811443861 -0.8690516103 H -1.1256564097 -5.0769573252 -2.1445939388 H -0.5102839470 -3.3626741263 -1.9025543901 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF381/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx Wavefunction pefurazoate CONF381 gas 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF381/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) Electronic spectrum pefurazoate CONF381 gas 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF381/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read Single Point pefurazoate CONF381 gas 0 1