%chk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/fluxapyroxad/water/CONF1/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization fluxapyroxad CONF1 water 0 1 F 1.2166120003 0.4601378107 -2.5174746160 F 0.3008953509 1.5483300378 -0.8662795522 F -1.8177535685 2.2373609630 2.5625425330 F -3.7968525136 1.9003270916 -1.6451765452 F -3.1881763761 3.3581971589 0.5353276609 O 2.6418866220 -2.4448123148 0.5394949735 N 0.7047304966 -1.3370727605 0.0863032474 N 4.4722028656 1.2322518635 0.2005544751 N 3.6017438161 1.8403697483 -0.5927722060 C -1.6006286815 -1.9932040652 0.2005883850 C -0.2466979981 -2.3638934963 0.1290607592 C 2.8011633809 -0.1676466456 0.0369433326 C -2.0120859799 -0.5724789625 0.2953449025 C 2.5799350882 1.0168323481 -0.7037462401 C 2.0504592199 -1.4193400232 0.2350749877 C 4.0481116202 0.0287387166 0.5942730714 C -2.5825666556 -2.9763224258 0.1557484229 C 0.0836603908 -3.7167903641 0.0408994185 C -2.7264484757 0.0065375000 -0.7495784938 C -1.7002192352 0.1814008969 1.4252635692 C -2.2516361825 -4.3186140326 0.0670618815 C 1.4613920999 1.4215217110 -1.5876177831 C -0.9145580065 -4.6781393153 0.0149789971 C 5.7251542053 1.8624870138 0.5583994809 C -2.1002767313 1.4988254172 1.4897233042 C -3.1157935095 1.3252586634 -0.6543448517 C -2.8079977266 2.0855464230 0.4576950352 H 0.3226453626 -0.4104219056 -0.0216497371 H 4.6352334147 -0.6007969752 1.2429478591 H -3.6220645178 -2.6780414093 0.2042944898 H 1.1118945211 -4.0302539467 -0.0229945482 H -2.9707560202 -0.5600040767 -1.6382197167 H -1.1625097350 -0.2511087863 2.2589652450 H 1.6539830590 2.3688635040 -2.0892050544 H -3.0281400427 -5.0705769597 0.0394601992 H -0.6333042022 -5.7203096358 -0.0565803139 H 5.7760486878 2.0175264824 1.6332035166 H 6.5604484385 1.2415043599 0.2447333653 H 5.7865394996 2.8219242057 0.0566566122 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/fluxapyroxad/water/CONF1/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction fluxapyroxad CONF1 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/fluxapyroxad/water/CONF1/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 fluxapyroxad CONF1 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/fluxapyroxad/water/CONF1/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point fluxapyroxad CONF1 water 0 1