%chk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF54/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq Optimization 14H2O CONF54 water 0 1 O 0.6420378561 -3.2433936787 -0.9428431240 H 2.2510139263 2.5707355419 -1.1000622499 H 0.9768819268 0.9724187831 -1.7171296245 O -3.2827966607 -2.4773323329 1.5190314097 H -2.9879663686 -1.5559728721 1.7363974919 O 3.4503217770 -0.5239039990 -0.5310180753 H 3.1525177798 -1.1119437370 0.1805982616 H -2.8227481007 -3.0376858824 2.1515240270 H 2.6528590300 -0.4153314490 -1.0719797217 O 1.5136869012 2.6672877617 -1.7513818349 H 1.9097503634 3.0038053821 -2.5608268132 O 0.7344962694 0.0336531801 -1.5731553681 H 0.5282202516 -0.0296122301 -0.6166781932 O 1.0501425921 2.2780996929 1.8495297518 H 0.4101468403 2.7369370471 1.2502667966 H 0.8797966554 2.6136867305 2.7352186375 O -1.9587061103 -0.3203849972 -2.1134977343 H -2.0906707115 -1.1841624926 -1.6740761069 H -0.9911333739 -0.1835190764 -2.0608010810 O 1.9961163873 -2.3020858391 1.2111625749 H 1.5100654714 -2.7397138941 0.4733456698 H 2.1267568955 -2.9761137873 1.8839758663 O -0.5918996143 3.3701790257 0.0083075938 H 0.0327905227 3.2215864146 -0.7218869376 H -1.3111409127 2.7223203220 -0.1311121187 O -2.6481386327 1.5100659529 -0.3010865911 H -2.4323781739 0.8341089525 -0.9956918874 H -3.4868841982 1.9003194768 -0.5657331575 O -2.3783996653 -0.0201924702 2.0076413912 H -2.6438550843 0.5299467716 1.2455391523 H -1.4261524933 -0.1710218734 1.8356160347 O -2.0626399148 -2.7785852462 -0.8180434009 H -2.5503050398 -3.4483348262 -1.3076742247 H -2.5203440735 -2.7022004083 0.0599549417 O 3.3258609124 2.1840203201 0.1946499030 H 2.6485827289 2.2349756115 0.8925163349 H 3.4326818900 1.2269522988 0.0229179234 O 0.2184838736 -0.2181132181 1.1763253597 H 0.6010923963 0.6204247568 1.5121959911 H -0.3239779359 -3.1159186130 -0.8336884049 H 0.8568522544 -0.9313278173 1.3766979842 H 0.9005766239 -2.5396426885 -1.5456767893 --Link1-- %oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF54/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction 14H2O CONF54 water 0 1 opt-b3lyp.wfx --Link1-- %oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF54/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read Wavefunction 14H2O CONF54 water 0 1 $nbo PLOT File=opt-b3lyp bndidx nbcp ncu $end --Link1-- %oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF54/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read Single Point 14H2O CONF54 water 0 1