%chk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/ferimzone_E/gaussian/water/CONF11/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) opt freq Optimization ferimzone_E CONF11 water 0 1 N -0.2821220743 1.3540818123 0.4679236655 N 0.2776960696 0.1715163447 0.1737409897 N 1.9976248514 -1.1914036474 -0.3715103695 N 2.3648725935 1.1449782425 -0.1097132461 C -2.4800647468 0.2648107920 0.6071332506 C -2.7974838929 -0.3648815218 -0.6034746595 C -1.5405675787 1.4161392124 0.6749397371 C -3.0815661864 -0.1619040640 1.7917153640 C -3.7110674567 -1.4188248713 -0.5799375303 C -2.1932563360 0.0550974072 -1.9112505984 C -3.9810952648 -1.2136828755 1.7960772820 C -4.2954098901 -1.8462689996 0.6006728230 C -2.1276878469 2.7426307552 1.0287346899 C 3.2853837874 -1.3637350819 -0.6559497037 C 3.6499539601 0.9673149917 -0.3930601748 C 1.6052140386 0.0527763828 -0.1121905116 C 4.1646094251 -0.2925378767 -0.6786644085 C 3.7412467609 -2.7538952543 -0.9467591946 C 4.5388743299 2.1668770555 -0.3986964625 H -2.8378099976 0.3388649739 2.7207910882 H -3.9698505627 -1.9079435981 -1.5114210461 H -2.8970504698 -0.1024455554 -2.7279027954 H -1.9031266810 1.1049118041 -1.9193783000 H -1.3016360471 -0.5322387111 -2.1415720932 H -4.4356149252 -1.5342432855 2.7239086450 H -5.0007987042 -2.6668018470 0.5864346579 H -1.3641371002 3.5176768751 1.0588399353 H -2.8912467756 3.0305567823 0.3030118048 H -2.6200503007 2.7041845798 2.0030067172 H 5.2112633297 -0.4299600645 -0.9114329797 H -0.2683698137 -0.6829367825 0.1665949316 H 3.1645040013 -3.1853614512 -1.7652548635 H 4.7951705215 -2.7811339403 -1.2154006807 H 3.5923170275 -3.3946471518 -0.0766958044 H 5.0337791289 2.2745033118 -1.3646693787 H 3.9822542737 3.0769028342 -0.1899984482 H 5.3255254405 2.0625948962 0.3499016300 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/ferimzone_E/gaussian/water/CONF11/opt-b3lyp-pople.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction ferimzone_E CONF11 water 0 1 opt-b3lyp-pople.wfx --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/ferimzone_E/gaussian/water/CONF11/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 ferimzone_E CONF11 water 0 1 --Link1-- %oldchk=/home/apulgar/almacen/pesticidas/unknown_mode_of_action/ferimzone_E/gaussian/water/CONF11/opt-b3lyp-pople.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3 scrf=(smd,Solvent=Water) geom=check guess=read Single Point ferimzone_E CONF11 water 0 1