%chk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF91/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq Optimization 14H2O CONF91 water 0 1 O -1.8663710340 -0.1125020343 0.5698008278 H -0.0366073457 -3.2726397561 -2.6723011071 H 2.6071473878 0.2367820595 1.0259361318 O 0.1340163518 1.3561063621 -0.4131848402 H -0.6080240843 0.8136200080 -0.0383625521 O 0.3457520439 -0.2094891396 3.9303465196 H 0.1126240214 -0.9203688567 3.2990612713 H 0.2941495299 2.0645392981 0.2396185714 H -0.3286140758 0.4781123613 3.7587978156 O -0.0670866759 -2.4759367345 -2.1329106750 H 0.4966605091 -1.8158225005 -2.6066185629 O 2.4828574398 -0.0583189251 0.1059589872 H 1.6636049147 0.4029850828 -0.1650298788 O -0.4270891002 -1.9911637930 1.9890739620 H 0.2806927953 -2.2640761566 1.3431721693 H -0.8932714516 -2.7965638628 2.2333797631 O 1.4372765979 -2.5712882008 0.2170380840 H 1.8765077527 -1.6909580709 0.1766479406 H 0.9203394891 -2.6202122799 -0.6105852120 O 0.6724496038 2.9463256958 1.7908382584 H 1.3745234018 2.3583019312 2.1482346873 H 1.0079897385 3.8447193257 1.8673832044 O -1.4876689930 1.7613282853 3.1221298993 H -0.7940390706 2.2943398777 2.6903914812 H -1.8806715021 1.2620219258 2.3964455245 O -2.6589519020 0.6512657249 -3.6130679943 H -2.5466050057 0.1539757243 -4.4285809682 H -1.7739177873 1.0333694356 -3.4395659850 O 2.3673141249 1.0144203313 2.7000615232 H 3.0680147264 1.2206876306 3.3262926862 H 1.6748760059 0.5177056768 3.2102343174 O -2.5966337383 -1.3662697218 -1.7191712525 H -1.7370592658 -1.7930749779 -1.8990280212 H -2.6591185876 -0.6514216758 -2.3861242350 O -0.1291315118 1.5367549885 -3.0351128109 H -0.0569127442 1.5894622178 -2.0489091235 H 0.1801162984 2.3839025710 -3.3717715327 O 1.5180895369 -0.6402236635 -3.2944772338 H 2.1637086429 -0.5098151788 -2.5922709185 H -1.4044072407 -0.8093279359 1.0790480301 H 0.9697236055 0.1725768570 -3.2736553036 H -2.1974947006 -0.5633376475 -0.2433279580 --Link1-- %oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF91/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction 14H2O CONF91 water 0 1 opt-b3lyp.wfx --Link1-- %oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF91/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read Wavefunction 14H2O CONF91 water 0 1 $nbo PLOT File=opt-b3lyp bndidx nbcp ncu $end --Link1-- %oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF91/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read Single Point 14H2O CONF91 water 0 1