%chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity/water/CONF1/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq Optimization acidity/ CONF1 water -1 1 O 0.6618536537 0.2522144597 -1.4762535962 H 0.7545348894 0.6502077985 1.6157826285 H 1.0450560540 0.3082760359 -2.3547162137 H -0.5875493383 1.0853655363 -1.2192876028 H 0.3357966426 -1.1620323835 -1.0164505068 H 1.6376578716 0.4748194935 -0.3433452847 O -2.0846614171 -0.7115177970 0.5646390722 H -2.0150456009 0.0947614612 0.0162491229 O -0.0306717863 0.6696656426 2.1954696498 H -0.7058520643 0.1777089437 1.7065642767 H -1.3944017912 -1.2917034584 0.1836867515 H 2.4977810630 -0.3088231915 0.7036785727 O 0.0763211125 -2.0512474774 -0.5864780800 H 0.6247154606 -2.0929193597 0.2029903601 O -1.4348570221 1.5759607909 -0.9340820631 H -1.1631363174 2.0713667545 -0.1553456655 O 2.1992321717 0.5836394675 0.5038078742 --Link1-- %oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity/water/CONF1/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction acidity/ CONF1 water -1 1 opt-b3lyp.wfx --Link1-- %oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity/water/CONF1/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read Wavefunction acidity/ CONF1 water -1 1 $nbo PLOT File=opt-b3lyp bndidx nbcp ncu $end --Link1-- %oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-solo/acidity/water/CONF1/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read Single Point acidity/ CONF1 water -1 1