%chk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CONF305/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq Optimization 9Agua-BF3 CONF305 water 0 1 B -0.7279188074 -1.9006293576 -0.5876154591 F -2.0050191371 -1.6839338319 -1.0895717962 F -0.6304303471 -1.3410096874 0.6988098191 F -0.4397720401 -3.2571008801 -0.5225664380 O 0.2526060900 -1.2643631498 -1.5169940271 H 1.2444878054 -1.4276560060 -1.2785238348 H 0.1228039200 -0.2286572743 -1.7274351547 H 0.8007007968 1.0101075419 2.6279476577 H -3.0896639495 0.8575968238 -1.6570909195 H 2.4366925986 0.2811231793 1.5683529988 O -0.0073499800 1.1325963194 -2.0411182378 H -0.9353014280 1.3851940678 -1.8494357808 O 2.6778639053 -1.6191025041 -0.9184068817 H 2.7267481749 -2.4381381330 -0.4123679862 H 0.5476321845 1.6463982201 -1.4059190964 H 2.8735687283 -0.9001960404 -0.2685878423 O -2.6223120803 1.6538299806 -1.3789620259 H -3.0993815753 2.3833294319 -1.7902959640 O 1.2643103537 0.1478629535 2.7534118443 H 0.6720499389 -0.4936022344 2.3463663117 O 3.0192639491 0.4226321615 0.7757185844 H 3.9000362445 0.6082113391 1.1180513016 O 1.5067573907 2.4437362225 -0.2409079386 H 2.1518683029 1.7772248071 0.0839842696 H 2.0323689960 3.1771580371 -0.5767341885 O -2.3400739338 1.3079758209 1.3866791724 H -2.4783966141 1.5170690103 0.4449629263 H -2.0066619367 0.4048243696 1.3731484017 O 0.0152474538 2.5007877180 2.1832194547 H -0.8515216935 2.1381971866 1.9025904782 H 0.4988363270 2.6362647870 1.3501706325 --Link1-- %oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CONF305/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction 9Agua-BF3 CONF305 water 0 1 opt-b3lyp.wfx --Link1-- %oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CONF305/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read td=(singlets,nstates=20) Electronic spectrum 9Agua-BF3 CONF305 water 0 1 --Link1-- %oldchk=/home/lamsabhi/diver/Herbicidas/Calculos/BF3-H2O/9H2O/9Agua-BF3/water/CONF305/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read Single Point 9Agua-BF3 CONF305 water 0 1