%chk=/home/apulgar/almacen/pesticidas/H/dimethomorph_E/gaussian/water/CONF2/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization dimethomorph_E CONF2 water 0 1 Cl -3.5152436238 -4.0028496253 0.3161368635 O -4.4286318800 1.2498601632 1.5835293036 O -1.7408012625 2.5084732758 -2.2734910395 O 4.9091271162 1.8288254498 0.7786432742 O 5.8880183234 -0.4389175849 0.0703917260 N -2.3672116011 2.1273691455 -0.1382565011 C -2.0998346944 1.8263278647 1.2583655300 C -3.7509451575 2.5073103276 -0.3767040072 C -3.0989299631 0.8121046415 1.7794476745 C -4.6817366561 1.4648003881 0.2104926678 C -1.4693648108 2.1220109834 -1.1340751224 C 0.3710881379 0.4698971679 -0.5654460782 C -0.0663885991 1.7012150742 -0.8651960102 C 1.8139479371 0.1988620863 -0.3932351203 C -0.5618052878 -0.6650930388 -0.3866960923 C 2.6668276684 1.1793147328 0.1346154381 C 2.3562668001 -1.0212823890 -0.7669966454 C 4.0213181584 0.9467655030 0.2724283159 C -0.4731904887 -1.4689838628 0.7501540165 C -1.5579935398 -0.9411806939 -1.3201269690 C 4.5610677986 -0.2976479849 -0.1152249207 C 3.7198559810 -1.2665729670 -0.6336310541 C -1.3755668845 -2.4952348668 0.9732262972 C -2.4665803917 -1.9686603804 -1.1138738572 C -2.3726523744 -2.7309919696 0.0385671818 C 4.4311522951 3.0994070941 1.1803175687 C 6.4706981391 -1.6970798795 -0.2169694469 H -2.1835369822 2.7509409264 1.8382864173 H -1.0890368172 1.4520607963 1.3918660032 H -3.9394239017 2.5970614859 -1.4430216074 H -3.9423451307 3.4835445553 0.0790835539 H -2.9414105818 -0.1563013016 1.2894925616 H -2.9506853428 0.6760535300 2.8510706302 H -5.7132182553 1.8043217338 0.1147182938 H -4.5801561068 0.5251744359 -0.3489050234 H 0.6553361506 2.4868513408 -1.0632664059 H 2.2450969419 2.1206009868 0.4610404978 H 1.7288275033 -1.7974162630 -1.1845161415 H 0.2973851245 -1.2818770527 1.4866729027 H -1.6279549272 -0.3625633187 -2.2320488830 H 4.1084808092 -2.2270168359 -0.9434513505 H -1.3023471894 -3.0967880078 1.8688574930 H -3.2338354420 -2.1687703583 -1.8491753301 H 3.6938113329 3.0233116767 1.9834658411 H 3.9926152518 3.6517838802 0.3457318556 H 5.2933838746 3.6497463982 1.5495800483 H 7.5231328007 -1.6154005165 0.0437866435 H 6.3902031430 -1.9519786105 -1.2763414369 H 6.0225248525 -2.4973962206 0.3765808954 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/H/dimethomorph_E/gaussian/water/CONF2/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction dimethomorph_E CONF2 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/H/dimethomorph_E/gaussian/water/CONF2/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=10) Electronic spectrum dimethomorph_E CONF2 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/H/dimethomorph_E/gaussian/water/CONF2/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point dimethomorph_E CONF2 water 0 1