%chk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF24/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq Optimization 14H2O CONF24 water 0 1 O 0.4172852892 3.9054366653 -0.9751875685 H -0.4431928959 0.9061445280 2.8354539433 H 1.8776295920 -2.7684850700 -0.1347883597 O -1.9191614820 1.2162196188 -0.0146809747 H -1.0887977684 1.4906138965 0.4307046426 O 0.4553173503 2.0824200307 1.1194615623 H 1.0867682519 1.4238845869 0.7878972971 H -2.2363230068 0.4485803629 0.5028330945 H 0.5152840603 2.8233323954 0.4845110032 O -0.5782295276 0.0592871055 3.2783626130 H 0.2653424068 -0.4249776508 3.1134120597 O 2.1210895609 -2.2643324175 -0.9340033825 H 1.2811275607 -2.2231339773 -1.4381976578 O 2.3671159116 0.2021618066 0.0231691362 H 2.2902110034 -0.7233862671 -0.3369615908 H 3.3106368625 0.3634460373 0.1281850776 O -2.2258844029 3.5229464269 -1.5930197880 H -2.3340134934 2.7637955122 -0.9936997082 H -2.1301491352 3.1143987115 -2.4595404908 O 1.7693898717 -1.1825755060 2.7140002330 H 1.5071389366 -2.0378134830 2.3162649197 H 2.0414388640 -0.6512467557 1.9521345058 O -1.3986188337 -3.2033569709 0.3059204850 H -1.1283714105 -2.8411376101 -0.5601903727 H -1.7845009703 -2.4410251354 0.7834942710 O 1.5918991222 1.7006117021 -2.2922291551 H 1.2725240542 2.5395573864 -1.9152309089 H 1.9159783121 1.2024964775 -1.5203681490 O -2.3801727016 -0.9759405169 1.5968671693 H -3.2159063265 -1.0621909352 2.0666538629 H -1.7275219332 -0.6461485543 2.2675039773 O 1.0310359832 -3.4471934313 1.3604182736 H 1.1815035601 -4.3570536628 1.6341013687 H 0.0992146162 -3.4060350018 1.0194961315 O -0.8538903448 0.4299253050 -2.4398124833 H -1.2611243995 0.6908433776 -1.5868974130 H 0.0222345059 0.8730416077 -2.4398463873 O -0.3713953205 -2.1310259798 -2.0623934627 H -0.5681100456 -1.1694628456 -2.2322803412 H -0.5343279003 3.8654106080 -1.2226971736 H -0.5368784524 -2.5873004051 -2.8932692384 H 0.6467956056 4.8389623542 -0.9398052288 --Link1-- %oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF24/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction 14H2O CONF24 water 0 1 opt-b3lyp.wfx --Link1-- %oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF24/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read Wavefunction 14H2O CONF24 water 0 1 $nbo PLOT File=opt-b3lyp bndidx nbcp ncu $end --Link1-- %oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF24/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read Single Point 14H2O CONF24 water 0 1