%chk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/octanol/CONF20/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization pyrifenox_E CONF20 octanol 0 1 Cl -0.4943321324 -0.3118593559 -2.0142285069 Cl -4.5452796603 -2.1051936918 0.9719298106 O 3.2402047406 -0.8072353834 -0.3114866039 N 1.9521636548 -1.2363137701 -0.2608120910 N 2.5761531286 3.5211156996 -0.8377634832 C 1.6884193037 0.6047879480 1.3717901877 C 1.2325075726 -0.5704998686 0.5457178751 C -0.1954891355 -0.9557424180 0.6117140519 C 1.5464905032 1.8647915303 0.5587770814 C -1.0528870405 -0.8875364130 -0.4852383872 C -0.7328725477 -1.3745867959 1.8270903549 C 0.3137862368 2.4823533953 0.3819048901 C 2.6426098596 2.4335516576 -0.0817072356 C -2.3914334574 -1.2385606832 -0.3827852209 C -2.0610197655 -1.7375524663 1.9550025769 C -2.8795399306 -1.6661678181 0.8393354485 C 0.2318403709 3.6152723710 -0.4100005949 C 1.3907657290 4.0953206584 -0.9992287958 C 3.9687835091 -1.5655985528 -1.2579008848 H 1.0739387430 0.6753909810 2.2705249937 H 2.7205150411 0.4763923824 1.6977269782 H -0.0919040975 -1.4299937986 2.6978941795 H -0.5736109435 2.0897052728 0.8641649881 H 3.6250773605 1.9881852732 0.0341097450 H -3.0409679811 -1.1723347679 -1.2444338045 H -2.4466691116 -2.0692936466 2.9086996064 H -0.7109433981 4.1215408156 -0.5663957658 H 1.3604605763 4.9806038526 -1.6246673721 H 3.9851750498 -2.6275338309 -1.0025745435 H 4.9870719287 -1.1814679869 -1.2349122147 H 3.5682939274 -1.4458475845 -2.2669604628 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/octanol/CONF20/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 CONF20 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/octanol/CONF20/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 CONF20 octanol 0 1 --Link1-- %oldchk=/home/paulapla/almacen/ADAMA/censo_results/pyrifenox_E/octanol/CONF20/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 CONF20 octanol 0 1