%chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/water/CONF55/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq Optimization basicity/ CONF55 water 1 1 B -0.0957366611 -1.0485266465 -0.8634024371 F -1.2385463718 -1.7803713921 -1.1650060704 F -0.3663438151 0.3329727829 -1.1362352100 F 0.2332979670 -1.1753545999 0.4820011098 O 1.0440351604 -1.4972813950 -1.6607816445 H -1.5553353821 1.1243622014 -0.3206496146 H 2.2649665385 -0.8922377165 -1.4989659170 H 3.9079035240 -0.9138706838 1.5122921362 H -1.8774899752 4.3167268695 0.9548451855 H -1.9491904761 -0.7468140890 2.1068239692 O 3.2310761041 -0.4486438991 -1.3318097528 H 3.2357591241 0.4283908453 -1.7440485249 O -2.2974765826 1.4727613436 0.2314136534 H -1.9801039978 2.3215279064 0.7314311994 H 3.3409775074 -0.3150426797 -0.3076627194 H -2.5218962801 0.7272629354 0.9162912854 O -1.5497574230 3.5514982571 1.4423814053 H -2.0096449204 3.5857724016 2.2900022447 O 3.4174289063 -0.1622507764 1.1571688280 H 2.5154665655 -0.2883833379 1.4785547774 O -2.8058762931 -0.3839324435 1.8490829632 H -3.2199066471 -1.0874654161 1.3337737505 H 0.8440126594 -1.5625199595 -2.6021898422 --Link1-- %oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/water/CONF55/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction basicity/ CONF55 water 1 1 opt-b3lyp.wfx --Link1-- %oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/water/CONF55/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read Wavefunction basicity/ CONF55 water 1 1 $nbo PLOT File=opt-b3lyp bndidx nbcp ncu $end --Link1-- %oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/water/CONF55/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read Single Point basicity/ CONF55 water 1 1