%chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/water/CONF36/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq Optimization basicity/ CONF36 water 1 1 B 0.0177377962 -0.6763582282 -0.2541080672 F -0.9192950936 -1.5380454947 0.3180260647 F -0.6448077722 0.0457144722 -1.2966351040 F 0.4980684596 0.2277376945 0.6866870472 O 1.1563515221 -1.4188352052 -0.7863075343 H -2.0119313860 0.9159668842 -0.7704809807 H 2.3824638897 -0.8491962720 -0.9815801879 H 5.6889515345 -1.6097035317 0.2973753261 H -1.4200996099 3.6041388835 1.0836184816 H -4.2005003971 -0.2428409483 1.7234599262 O 3.3649907211 -0.4326105911 -1.1208485210 H 3.2962996143 0.5310959428 -1.0474184936 O -2.7653706695 1.3556306613 -0.3118043044 H -2.3509220029 1.9579281123 0.4268171896 H 3.9940151147 -0.7618043548 -0.3647984908 H -3.3141729348 0.6006499378 0.1504117184 O -1.7277192484 2.7799479260 1.4798174155 H -0.9201787056 2.3165695859 1.7366642028 O 4.8988495719 -1.2338778175 0.7039048284 H 4.4768479637 -1.9763080188 1.1530089728 O -4.0546771583 -0.4855925385 0.8006958668 H -3.4486981171 -1.2364058226 0.8396244999 H 0.9327049533 -2.0157509038 -1.5107671721 --Link1-- %oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/water/CONF36/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction basicity/ CONF36 water 1 1 opt-b3lyp.wfx --Link1-- %oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/water/CONF36/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read Wavefunction basicity/ CONF36 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/CONF36/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read Single Point basicity/ CONF36 water 1 1