%chk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/pyrimidinyl_benzoates/pyriminobac_methyl_Z/octanol/CONF5/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) opt freq Optimization pyriminobac_methyl_Z CONF5 octanol 0 1 O 0.4054693360 -1.6077633059 -1.2837045880 O -0.4987154468 1.4896577576 0.5904871892 O -0.9832739543 0.9668332918 -1.5281167426 O -4.2442011849 2.0620871916 1.1194514691 O 4.1461645105 0.2518164598 -2.9785313353 O 3.2685871909 0.5031138047 1.5735342396 N -3.4195653716 1.0725993555 0.6888715879 N 2.2570785510 -0.7118664039 -2.1296215556 N 1.8160259769 -0.5867747242 0.1864731050 C -2.2533188853 -0.8805155374 1.1433065776 C -1.2595700414 -0.6732793588 0.1800057831 C -0.5222638577 -1.7604822764 -0.2803309674 C -2.4626762765 -2.1669101887 1.6361069628 C -3.1367625313 0.2168714183 1.5889489870 C -0.7308861271 -3.0343957921 0.2144477592 C -1.7086626543 -3.2324600078 1.1755550817 C -0.9332550766 0.6815606471 -0.3589683451 C -3.6565486958 0.2470086429 2.9908605425 C 1.5445860610 -0.9351143603 -1.0484725852 C 3.3742192250 -0.0221429863 -1.9415878212 C 2.9349090733 0.1088348105 0.3573760626 C 3.7769868670 0.4387257898 -0.6935679854 C -0.0748708583 2.7936001025 0.1968513801 C -4.4842011236 2.9816680332 0.0707419269 C 3.7514085414 -0.2063919496 -4.2679614133 C 2.4231230163 0.1510855437 2.6652264627 H -3.2381084804 -2.3441454189 2.3696831270 H -0.1335891851 -3.8589618651 -0.1524123471 H -1.8855125261 -4.2263894371 1.5641130094 H -3.0793172276 -0.4036345184 3.6430509645 H -4.6999834674 -0.0731866215 3.0325529824 H -3.6137899679 1.2558686422 3.4013960569 H 4.6847601078 1.0072834688 -0.5520505320 H -0.9088568135 3.3849307127 -0.1843993172 H 0.7116139433 2.7480940171 -0.5574072209 H 0.3171015593 3.2630078417 1.0950365317 H -5.1499938209 3.7410743015 0.4773468371 H -3.5621339419 3.4626284923 -0.2654860659 H -4.9704282933 2.5054500487 -0.7838977756 H 2.7933170594 0.2156803520 -4.5721800903 H 3.6934725793 -1.2943702483 -4.3104560428 H 4.5253309886 0.1363106266 -4.9503054057 H 2.3488873143 -0.9300485088 2.7863901809 H 2.8925091316 0.5775741795 3.5482316100 H 1.4223709484 0.5687423424 2.5541534950 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/pyrimidinyl_benzoates/pyriminobac_methyl_Z/octanol/CONF5/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 pyriminobac_methyl_Z CONF5 octanol 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/pyrimidinyl_benzoates/pyriminobac_methyl_Z/octanol/CONF5/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 pyriminobac_methyl_Z CONF5 octanol 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/herbicidas/pyrimidinyl_benzoates/pyriminobac_methyl_Z/octanol/CONF5/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=n-Octanol) geom=check guess=read Single Point pyriminobac_methyl_Z CONF5 octanol 0 1