%chk=/home/apulgar/almacen/pesticidas/29_herbicides/flupoxam/gaussian/water/CONF196/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization flupoxam CONF196 water 0 1 Cl 1.2170999185 -4.3820551121 1.2978682423 F 4.3910337439 -0.5179431874 -0.5344404238 F 3.8992748702 0.6182992655 -2.3220554069 F 5.3675206107 1.9756981380 -0.4939159668 F 3.8383441223 1.7090192390 0.9993815776 F 3.4157051818 2.8285000244 -0.7964297227 O 1.8395246547 -1.0230232128 -1.5313512146 O -6.5368352976 1.7090647816 -1.2848147940 N -2.8517291938 -0.3355663835 -0.0069211983 N -4.0892620765 -0.6786993820 -0.3476826949 N -3.8468627620 1.5416958744 -0.4470845814 N -6.7398614444 -0.5393769191 -1.1251188796 C -1.8824948527 -1.3224556459 0.2977619539 C 0.3229763507 -2.2185299101 -0.0580521959 C -0.6673931951 -1.2968091875 -0.3664562732 C 1.6649794080 -2.1802526460 -0.7458007624 C -2.7117615292 1.0081388487 -0.0613747299 C -2.1623871685 -2.2878015339 1.2494300068 C 0.0277286865 -3.1878181021 0.8975048033 C 2.1400555004 0.1519703935 -0.8175350915 C -1.4998922303 1.7494689530 0.2903939014 C -1.1981330130 -3.2366198559 1.5406509439 C 3.6097490576 0.4829868836 -1.0066596067 C -4.6498965454 0.4758298065 -0.6056910614 C -1.0874632359 2.7969112191 -0.5305505325 C -0.7819870237 1.4562891368 1.4490111079 C 4.0669123810 1.7755580377 -0.3100637857 C 0.0304725634 3.5446789563 -0.1945863608 C 0.3320609440 2.2111434872 1.7823386399 C 0.7389362622 3.2564004213 0.9640754882 C -6.0644864251 0.6063511310 -1.0375469811 H -0.4965724634 -0.5528470739 -1.1326766162 H 2.4622300400 -2.2845136685 -0.0032432079 H 1.7546296295 -3.0304701159 -1.4259990022 H -3.1114340627 -2.3025837894 1.7672258943 H 1.5348301152 0.9717333754 -1.2125425399 H 1.9182013539 0.0641309281 0.2498197825 H -1.3988034070 -4.0003814461 2.2790057722 H -1.6368137577 3.0232394379 -1.4349024529 H -1.1011586772 0.6576244630 2.1063594114 H 0.3458397781 4.3548065038 -0.8384700693 H 0.8778641596 1.9868494985 2.6889783086 H 1.6031365593 3.8487685929 1.2325076232 H -6.3133234683 -1.4249638520 -0.9077319776 H -7.7076304313 -0.5331753487 -1.4069880094 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/29_herbicides/flupoxam/gaussian/water/CONF196/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction flupoxam CONF196 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/29_herbicides/flupoxam/gaussian/water/CONF196/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 flupoxam CONF196 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/29_herbicides/flupoxam/gaussian/water/CONF196/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point flupoxam CONF196 water 0 1