%chk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/penfluten/water/CONF42/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization penfluten CONF42 water 0 1 F -1.7847121940 1.2234303048 1.5796696473 O -0.4339763972 -2.0295919357 -1.0287303439 N 0.2394654982 -0.8502838474 0.7776321018 N -3.7149502023 0.7044166211 0.4627442728 N -4.1800918290 -0.1684884567 -0.4497982812 C 2.2894528454 1.1323892933 0.4135652345 C 1.9852933085 1.3669105779 -1.0757745457 C 1.4395411150 2.7497381203 -1.4359223463 C 2.6118541255 -0.3321843420 0.6149954899 C 3.3825327141 2.0670841941 0.9194286802 C 1.3116763422 2.8732318697 -2.9501278285 C 0.0979672009 3.0229864139 -0.7659304896 C 1.5880759320 -1.2787134957 0.7453568836 C 3.9251646431 -0.7972429146 0.6162271053 C 1.8766862759 -2.6331788330 0.8654207452 C 4.2179856820 -2.1489513826 0.7247957604 C 3.1905753055 -3.0723118508 0.8474089146 C -0.6813575638 -1.2201582119 -0.1440114799 C -2.0031443392 -0.5986391378 -0.0376137440 C -3.1723911731 -0.9539037035 -0.7619041869 C -2.4368565541 0.4690895343 0.7172831792 C -3.3518996840 -2.0519013243 -1.7454819426 C -4.5415343167 1.7619370898 1.0000017094 H 1.3899393057 1.3631375000 0.9904170814 H 1.2660051604 0.6172163732 -1.4243546239 H 2.9068409927 1.1836303134 -1.6395779187 H 2.1517472908 3.5113485855 -1.1009902271 H 3.0363818225 3.1005608825 0.9113192760 H 3.6674030298 1.8316009335 1.9455561732 H 4.2812746088 2.0256808360 0.3016791482 H 0.9378547320 3.8573421332 -3.2385137752 H 2.2726111802 2.7282583254 -3.4472729884 H 0.6183830082 2.1283150970 -3.3487820346 H -0.2931568420 3.9996972874 -1.0561690138 H 0.1656954421 3.0181935098 0.3225702154 H -0.6425487885 2.2739476586 -1.0606666334 H 4.7427837361 -0.0945344130 0.5225100594 H 1.0705617603 -3.3436599039 0.9899649477 H -0.0007727278 -0.1561896193 1.4672278327 H 5.2488300915 -2.4777503333 0.7175508626 H 3.4078662046 -4.1279688396 0.9402755293 H -3.1015012104 -3.0197941818 -1.3123690507 H -4.3877623757 -2.0859368483 -2.0786026506 H -2.7165358139 -1.9149032083 -2.6193716970 H -4.5028097043 1.7659783201 2.0863568990 H -4.2290275779 2.7331116283 0.6217953486 H -5.5634922465 1.5747553204 0.6886753777 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/penfluten/water/CONF42/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction penfluten CONF42 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/penfluten/water/CONF42/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 penfluten CONF42 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/gaussian_results/C2/penfluten/water/CONF42/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point penfluten CONF42 water 0 1