%chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/water/CONF39/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq Optimization basicity/ CONF39 water 1 1 B 0.0436857000 -0.9206216642 0.0802322041 F -0.9883072781 -1.6044550940 -0.5704342928 F 0.1460285258 0.3897648061 -0.4638920152 F -0.2483747854 -0.8217314544 1.4405233807 O 1.3397493524 -1.5594322983 -0.1359517179 H -1.2220830020 1.3816313021 -0.1741626140 H 2.2302837567 -1.1439043715 -1.0867095806 H 5.4874412089 0.5864563343 -1.1091605141 H -1.2062430333 1.4836185412 2.9006764153 H -3.2847935632 -0.8131733651 -0.2650678107 O 2.9614182240 -0.8096968409 -1.7993739381 H 2.5070333886 -0.2901825492 -2.4796564214 O -2.0656624355 1.7965359765 0.1193917345 H -1.9709263589 1.9609430761 1.1433722797 H 3.6490518816 -0.1878781025 -1.3334970435 H -2.8034940796 1.0781068081 -0.0231459705 O -1.8069423044 2.1711026223 2.5868955490 H -2.6469900913 1.9754868242 3.0201788951 O 4.6312576601 0.6937201890 -0.6774227323 H 4.7718517249 0.3832652718 0.2251178344 O -3.7959817060 0.0045107131 -0.2204330484 H -4.1795661629 0.0975000424 -1.1012148793 H 1.3213998248 -2.5201788256 -0.0563986941 --Link1-- %oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/water/CONF39/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction basicity/ CONF39 water 1 1 opt-b3lyp.wfx --Link1-- %oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/water/CONF39/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read Wavefunction basicity/ CONF39 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/CONF39/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read Single Point basicity/ CONF39 water 1 1