%chk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A1/metalaxyl/water/CONF53/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization metalaxyl CONF53 water 0 1 O -2.4534501114 -0.3115670136 1.0828971827 O -0.1256558562 3.1851101305 -1.4194649662 O -1.5856430080 0.9230368938 -1.4387331505 O -3.3491794033 -1.5562623251 -0.5372454174 N -0.0704513318 -0.2819529232 -0.2978797626 C -0.9596370921 -1.4415870319 -0.3704563101 C 1.2926180894 -0.4408330954 0.1008198761 C 1.6860987517 -0.1300371734 1.4032630034 C 2.2055285085 -0.9304402860 -0.8445647653 C -0.4919225156 -2.5839451470 0.5230278277 C -0.4894031725 0.8521777791 -0.9042632999 C -2.3853627448 -1.0859736294 0.0196011662 C 3.0244099160 -0.3173654409 1.7484204248 C 3.5294215240 -1.1017620179 -0.4623515604 C 0.7435869603 0.4174130079 2.4319835925 C 1.7734304796 -1.2818132408 -2.2368360033 C 3.9373982778 -0.7986156869 0.8287965519 C 0.4699338936 2.0358170625 -0.8940243654 C -3.7516229292 0.0620618035 1.5461302297 C -0.9488511078 3.8667199010 -0.4947775864 H -1.0142972603 -1.8038224954 -1.4007925708 H -1.2019848755 -3.4072224420 0.4522606478 H 0.4761708647 -2.9663146713 0.2040429152 H -0.4186566524 -2.2857112500 1.5685017541 H 3.3470981656 -0.0808576969 2.7550760378 H 4.2463234850 -1.4775406373 -1.1815761391 H 0.8122198547 -0.1546396191 3.3578482166 H 1.0033813074 1.4486796481 2.6792230076 H -0.2931103588 0.4058634998 2.1098371133 H 2.6387826958 -1.4704055907 -2.8703457280 H 1.1621422800 -2.1871396631 -2.2530460900 H 1.1891824271 -0.4921084285 -2.7118073460 H 4.9715779594 -0.9379147608 1.1152667631 H 0.8543656812 2.2063001923 0.1200550248 H 1.3371028514 1.7963674950 -1.5175221598 H -3.5876232811 0.7141627359 2.3986251686 H -4.3265071659 -0.8071984086 1.8637879664 H -4.3045578927 0.6047645219 0.7800861752 H -1.3282591574 4.7596658971 -0.9895008907 H -0.3853349210 4.1780608048 0.3917223153 H -1.8039381021 3.2698946290 -0.1651102416 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A1/metalaxyl/water/CONF53/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction metalaxyl CONF53 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A1/metalaxyl/water/CONF53/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 metalaxyl CONF53 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/group_A/A1/metalaxyl/water/CONF53/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point metalaxyl CONF53 water 0 1