%chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/water/CONF31/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq Optimization 9-agua-BF3/ CONF31 water 0 1 5 0 0.380395 -1.014085 1.255287 9 0 -0.024488 -0.709141 -0.069871 9 0 -0.473688 -2.013770 1.773887 9 0 1.711749 -1.517959 1.210483 1 0 0.393538 0.058382 2.964303 1 0 -1.186594 1.201647 1.451080 1 0 -0.020594 0.681687 -2.761670 1 0 -0.847750 2.533015 -0.014836 1 0 -2.393570 -3.125824 -0.548200 1 0 -2.275390 1.174038 0.337737 1 0 -1.903206 -2.313535 0.666718 1 0 -1.493906 0.820760 -2.251109 1 0 4.256797 -0.352134 -0.530692 1 0 2.892527 -0.808444 0.057678 1 0 -2.715415 -0.806401 -0.766576 1 0 -3.757961 0.196458 -1.344212 1 0 2.529174 1.390546 0.078653 1 0 1.477492 1.428180 1.210857 1 0 0.746898 2.566422 -0.299419 1 0 -0.341155 2.267673 -1.548378 1 0 2.088023 -0.369272 -2.260409 1 0 0.791051 -0.934420 -1.726140 8 0 0.300336 0.222091 2.020584 8 0 -1.781365 1.776581 0.929059 8 0 -2.599183 -2.352877 -0.013617 8 0 -0.745899 1.332488 -2.615326 8 0 3.309077 -0.190949 -0.574014 8 0 -2.831822 0.121202 -1.091692 8 0 1.917349 1.992025 0.543018 8 0 -0.148548 2.852211 -0.702497 8 0 1.189601 -0.596208 -2.542860 --Link1-- %oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/water/CONF31/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction 9-agua-BF3/ CONF31 water 0 1 opt-b3lyp.wfx --Link1-- %oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/water/CONF31/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read Wavefunction 9-agua-BF3/ CONF31 water 0 1 $nbo PLOT File=opt-b3lyp bndidx nbcp ncu $end --Link1-- %oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9-agua-BF3/water/CONF31/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read Single Point 9-agua-BF3/ CONF31 water 0 1