%chk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF96/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq Optimization 14H2O CONF96 water 0 1 O 1.6608352763 2.7600221081 1.3856245247 H 0.0832238890 2.4148439987 2.1282949560 H 0.9958090369 -1.9834418176 -2.9231059122 O 2.1034778895 -3.0953689758 0.4424272509 H 1.3106288163 -3.3082934345 0.9810462170 O 1.9541769463 -0.3419947901 0.9417159222 H 2.1744419444 -1.2823194806 0.8048481470 H 2.7942683921 -3.6904895109 0.7498255328 H 1.5307888701 -0.0653109974 0.0994028930 O -0.7790188472 2.1450786522 2.5141947647 H -0.7210755734 1.1752450587 2.5553945742 O 1.1664115069 -1.1343541577 -3.4003111677 H 0.4225659987 -1.0419458485 -4.0036860775 O -0.5020606192 -0.7138461494 2.1270219711 H 0.4133100860 -0.5526773972 1.8001383647 H -1.0475849497 -0.5854939916 1.3188805293 O 0.5906199902 0.4202433657 -1.2938738298 H 0.6996320214 1.3798348539 -1.4440132811 H 0.8312481872 -0.0592872960 -2.1223513476 O -1.8076940356 -0.2577613652 -0.2738914112 H -2.2340069116 0.5935634621 -0.0607978896 H -0.9630794184 -0.0040476126 -0.7134017586 O -0.2769648927 -3.4063810791 1.7467776911 H -0.3971933145 -3.9277239386 2.5467771179 H -0.4012144919 -2.4669648724 2.0128633399 O -2.5209663332 2.3501134451 0.5055467760 H -1.8939821320 2.3105694091 1.2756440786 H -3.3868747468 2.5232630629 0.8893090910 O -1.4441054538 4.4310090026 -0.8671125467 H -1.2203729339 5.0746344380 -0.1864446611 H -1.9089677710 3.7141507670 -0.3794337995 O -1.7565606167 -3.1222540040 -0.6878563854 H -1.9039863267 -2.1657747722 -0.6276547941 H -1.3702473994 -3.3504689775 0.1742917007 O 0.6887682166 -3.3929610933 -2.0140220246 H 1.2826282007 -3.3439931646 -1.2444057756 H -0.2043090701 -3.2896958263 -1.6256685645 O 0.8791967745 3.1479356511 -1.2362259883 H 1.4569190724 3.6647593111 -1.8062706450 H 1.4282457056 2.9360650563 0.4509556502 H 0.0342350477 3.6572242590 -1.1623744655 H 2.0240690055 1.8671108461 1.3772011812 --Link1-- %oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF96/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction 14H2O CONF96 water 0 1 opt-b3lyp.wfx --Link1-- %oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF96/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read Wavefunction 14H2O CONF96 water 0 1 $nbo PLOT File=opt-b3lyp bndidx nbcp ncu $end --Link1-- %oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF96/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read Single Point 14H2O CONF96 water 0 1