%chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/water/CONF37/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq Optimization basicity/ CONF37 water 1 1 B 0.5400377365 0.7357352956 -0.5910621056 F -0.4962024634 -0.0013026852 -1.2448099421 F 0.1129495459 2.0597307416 -0.4683554035 F 0.7586213896 0.1850930798 0.6675399921 O 1.7808042414 0.6484438679 -1.3536784519 H -1.9733757764 -0.0711911316 -0.4158606216 H 2.6699213677 -0.4182209188 -1.2535264488 H 2.5255893331 -3.3370225288 0.7157312654 H -2.2614514900 2.9055136240 0.0045863725 H -1.2395273504 -0.5122402577 2.5765273565 O 3.3738103494 -1.2154055561 -1.1704312990 H 4.2567888299 -0.8248993163 -1.0853732572 O -2.7820792794 0.0562720142 0.1330116297 H -2.9654307370 1.0791913317 0.1321287714 H 3.1766110797 -1.7453805058 -0.2957838026 H -2.5431964992 -0.2366333708 1.1015198918 O -3.1503356546 2.5413599870 0.1058233315 H -3.6021618266 2.7729472114 -0.7151326793 O 2.8759151771 -2.4670161132 0.9435330599 H 2.1387488528 -2.0060725437 1.3626837583 O -2.1915916732 -0.6353359764 2.4743928951 H -2.3271510964 -1.5857729404 2.5664034023 H 1.6847442596 0.9139659843 -2.2762536075 --Link1-- %oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/water/CONF37/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction basicity/ CONF37 water 1 1 opt-b3lyp.wfx --Link1-- %oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/water/CONF37/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read Wavefunction basicity/ CONF37 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/CONF37/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read Single Point basicity/ CONF37 water 1 1