%chk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/octanol/CONF16/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization pyrifenox_E CONF16 octanol 0 1 Cl -0.3988017106 -0.2395028262 -1.9960826233 Cl -4.5412222786 -1.9711030843 0.8998802642 O 3.2926563461 -0.8973766311 -0.2872038501 N 1.9928647264 -1.2906674506 -0.2408071882 N 2.4163656331 3.4360536917 -0.9255765169 C 1.7558795523 0.5523544233 1.3995486761 C 1.2873283846 -0.6155485699 0.5696882208 C -0.1523890397 -0.9587271228 0.6157316231 C 1.5354674149 1.8117167511 0.6034285245 C -0.9945575397 -0.8336251000 -0.4882327922 C -0.7167013452 -1.3881400102 1.8148037432 C 0.2871620811 2.4183364547 0.5295512586 C 2.5636767810 2.3726018910 -0.1475751318 C -2.3448613186 -1.1423993609 -0.4091571946 C -2.0579267646 -1.7091380536 1.9192507840 C -2.8604690634 -1.5832766491 0.7969033805 C 0.1208447885 3.5259812283 -0.2847385805 C 1.2139509600 3.9932224875 -0.9967873977 C 3.9928682577 -1.6522479820 -1.2574511390 H 1.1824370972 0.5933877289 2.3268576324 H 2.8054095065 0.4475605792 1.6722999789 H -0.0876878603 -1.4860269029 2.6906042670 H -0.5472244901 2.0324194829 1.1031578030 H 3.5564119870 1.9361060089 -0.1126537151 H -2.9820264584 -1.0339856009 -1.2758507348 H -2.4656795797 -2.0509616584 2.8601501439 H -0.8370273599 4.0211798050 -0.3671187308 H 1.1160952942 4.8570237011 -1.6448321803 H 3.9895666644 -2.7194459858 -1.0241067955 H 5.0192725087 -1.2905487247 -1.2397778318 H 3.5831898255 -1.5036120623 -2.2591394018 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/octanol/CONF16/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 pyrifenox_E CONF16 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/octanol/CONF16/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 pyrifenox_E CONF16 octanol 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/octanol/CONF16/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read Single Point pyrifenox_E CONF16 octanol 0 1