%chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/water/CONF56/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq Optimization basicity/ CONF56 water 1 1 B 0.2646821595 -0.9001789230 0.6055937347 F 0.2332579129 0.0546248306 -0.4509105499 F 0.3610946964 -0.2212519959 1.8231306172 F -0.9230454508 -1.6333580054 0.5851616198 O 1.4212855460 -1.7540714923 0.3564298807 H -1.2035602113 0.9743855653 -0.5876986952 H 2.5693308128 -1.3948467361 -0.3452352978 H 2.9904666063 0.9420081374 -2.9684772577 H -1.1963694288 1.6318011874 2.3238762638 H -3.3865814894 -1.1596084052 -0.3354610776 O 3.4436102096 -1.1326164640 -0.8938250456 H 3.5801039631 -1.8073595313 -1.5763980679 O -2.0552947150 1.4438930853 -0.4344348455 H -1.9903949469 1.8096683297 0.5375606267 H 3.2672539724 -0.2272315476 -1.3783697309 H -2.8031416049 0.7199367524 -0.4700884121 O -1.8051195905 2.2667427766 1.9248748748 H -1.3116356597 3.0958563947 1.9019393965 O 2.9802892510 1.0628622252 -2.0108705851 H 2.0597780149 1.2631201118 -1.7993586044 O -3.8319839134 -0.3271604837 -0.5377179538 H -4.4435605350 -0.1937256876 0.1970863196 H 1.6323519156 -2.3449923439 1.0886570957 --Link1-- %oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/water/CONF56/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction basicity/ CONF56 water 1 1 opt-b3lyp.wfx --Link1-- %oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/6H2O/6Agua-BF3/basicity/water/CONF56/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read Wavefunction basicity/ CONF56 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/CONF56/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read Single Point basicity/ CONF56 water 1 1