%chk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/octanol/CONF54/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization pefurazoate CONF54 octanol 0 1 O 0.0604518311 -1.1273569171 0.0816970010 O -3.6570432967 0.3369267989 0.1619286653 O -1.4463615031 -1.1826742036 1.7328592198 O 0.1420144432 1.4572613523 -2.2729114573 N -0.4991166098 1.5894705000 -0.0915282593 N 1.7690389095 1.4839543115 -0.7038620257 N 3.9166219386 1.0250114144 -0.8581422069 C -0.3214566175 0.9014919283 1.1907730841 C -1.0769212984 1.5579848113 2.3374318087 C -1.8780160776 1.8479133683 -0.5074891266 C -0.6666489384 -0.5830503718 1.0402699003 C 0.4113641187 1.4907234087 -1.0938980899 C -0.6809853731 3.0093675342 2.5526103930 C -2.6869060793 0.6180818338 -0.7388391659 C -0.1278076272 -2.5188937996 -0.2162251871 C 0.9810100319 -2.9519660586 -1.1461614926 C -2.6487543746 -0.3551083128 -1.6835793848 C 2.3829322464 -2.8358730699 -0.5407452573 C 2.3949732004 2.2083596732 0.2885082666 C 2.7454430889 0.8037599880 -1.3702816614 C -3.6577769251 -1.2985305789 -1.3303802202 C -4.2320890504 -0.8243769002 -0.2005401585 C 3.7133658986 1.9084165658 0.1710563183 C 2.5431933403 -3.6549463646 0.6993786588 C 2.7661375290 -3.1602799087 1.9111736355 H 0.7381064036 0.9262069327 1.4532963016 H -2.1563675874 1.4709559145 2.2064366363 H -0.8438669581 0.9889758759 3.2385765331 H -1.8494320456 2.4576089163 -1.4076661013 H -2.3571462643 2.4617095423 0.2548092813 H 0.3804691561 3.1026809553 2.7882637026 H -0.8855673021 3.6371112728 1.6840881292 H -1.2344845424 3.4299764660 3.3919852107 H -1.1046305860 -2.6531516782 -0.6862208869 H -0.1147128293 -3.1006656402 0.7075630021 H 0.9325509182 -2.3785999945 -2.0757911227 H 0.7800699196 -3.9916602254 -1.4184304731 H -1.9760563426 -0.3986198303 -2.5246984247 H 2.6182186201 -1.7912823220 -0.3273019688 H 3.1049240661 -3.1679674541 -1.2923671208 H 1.8711307048 2.8881707677 0.9382839984 H 2.5266475809 0.1559790224 -2.2045120826 H -3.9184454886 -2.2062734540 -1.8501292261 H -5.0324405075 -1.1859120649 0.4251254480 H 4.5292846847 2.2878588341 0.7657338184 H 2.4480925441 -4.7314886853 0.5784258545 H 2.8681116768 -3.8027467030 2.7769712787 H 2.8661537846 -2.0944990463 2.0846247801 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/octanol/CONF54/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read output=wfx Wavefunction pefurazoate CONF54 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/octanol/CONF54/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read td=(singlets,nstates=10) Electronic spectrum pefurazoate CONF54 octanol 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pefurazoate/octanol/CONF54/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read Single Point pefurazoate CONF54 octanol 0 1