%chk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF202/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 opt freq Optimization pefurazoate CONF202 gas 0 1 O -0.0288591485 -0.9354765949 0.6615460816 O -3.6755082870 0.4241410517 -0.1086218365 O -1.7356249370 -0.6062991553 2.0709310673 O 0.3751460066 0.8221316349 -2.2079633827 N -0.5010720217 1.6271229463 -0.2605630078 N 1.8149503618 1.3487960280 -0.5418395822 N 3.9541422969 0.8941741689 -0.2617911763 C -0.5047664052 1.2934698292 1.1676446086 C -1.3771078769 2.2327273968 1.9921876888 C -1.8064920750 1.7482979560 -0.9084821665 C -0.8643976178 -0.1837452859 1.3656296378 C 0.5173609736 1.2173699113 -1.0790735392 C -1.0406655885 2.1871858698 3.4770588667 C -2.6124320162 0.4949428925 -0.9400378511 C -0.2434921575 -2.3485791440 0.6111264057 C 0.8313931702 -2.9263847155 -0.2832403191 C -2.5012393669 -0.6622877418 -1.6395051875 C 2.2296207409 -2.8186624241 0.3095154318 C 2.3171284497 2.3245757246 0.2946929211 C 2.8618056746 0.5269466336 -0.8533231210 C -3.5654459039 -1.4998413734 -1.1960736116 C -4.2379745976 -0.7840218959 -0.2648440691 C 3.6318754654 2.0203733993 0.4468546757 C 3.3459891745 -3.2214174476 -0.6012518602 C 3.2347086728 -3.6778946675 -1.8425914659 H 0.5191492615 1.3967125679 1.5334982451 H -1.2142493775 3.2479877431 1.6206828036 H -2.4347164096 2.0051613091 1.8526096887 H -1.6389853945 2.1061624305 -1.9222723378 H -2.3688341649 2.5271074342 -0.3932275284 H -1.6461656982 2.9083846428 4.0246582334 H -1.2347203517 1.2063957237 3.9058516692 H 0.0066043751 2.4367953583 3.6572475853 H -1.2404444391 -2.5447528210 0.2100463504 H -0.1980316310 -2.7687735832 1.6197244181 H 0.7864074532 -2.4222846433 -1.2531391540 H 0.5888280367 -3.9758753446 -0.4705410170 H -1.7485733001 -0.8821061104 -2.3779449062 H 2.2859653004 -3.4258764671 1.2205693214 H 2.4233113576 -1.7941931448 0.6420302708 H 1.7212784196 3.1477717598 0.6496190015 H 2.7462767919 -0.3270629329 -1.5033760496 H -3.8002379515 -2.4964537866 -1.5309773231 H -5.1013868870 -0.9976008910 0.3424351587 H 4.3704179074 2.5574350193 1.0203321912 H 4.3401781297 -3.1068580881 -0.1808669605 H 4.1108798709 -3.9330194030 -2.4224796817 H 2.2807021852 -3.8177387245 -2.3345055657 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF202/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read output=wfx Wavefunction pefurazoate CONF202 gas 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF202/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 geom=check guess=read td=(singlets,nstates=10) Electronic spectrum pefurazoate CONF202 gas 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/gas/CONF202/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 geom=check guess=read Single Point pefurazoate CONF202 gas 0 1