%chk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF73/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq Optimization 14H2O CONF73 water 0 1 O 2.0024500616 2.6865090735 -3.0209174250 H -0.0692453306 -4.9056505796 0.6556571631 H 0.8039601754 -1.7183015572 -0.9023537004 O -1.7827067316 0.7848659225 -2.2993273332 H -1.9710102332 -0.0945293572 -1.8709083403 O 0.6256884146 0.3888858104 -3.5505558571 H -0.2548449086 0.5348778350 -3.1424379548 H -2.5153190754 0.9448932687 -2.9029387045 H 1.0379552050 -0.2770927640 -2.9910744789 O 0.6890842576 -4.3242550399 0.7662133027 H 0.6785648509 -3.7567933518 -0.0305012587 O 0.5288847435 -2.5580209057 -1.3331759007 H 1.0336328305 -2.6081709530 -2.1514334857 O 0.9085638360 2.0811917726 2.9460861718 H 1.3229714212 2.5344478780 2.2039589599 H -0.0181630677 1.9414025681 2.6505253737 O -0.1866670342 -2.5037943597 2.6658682154 H 0.1252386609 -3.1575781790 2.0063780790 H 0.5164620093 -1.8346198918 2.7005300694 O 1.7635383687 -0.4324941504 2.5322954226 H 2.7194433704 -0.4822258607 2.6336624714 H 1.5077356512 0.4938837555 2.7666369275 O -1.3318000521 2.7365121857 -0.3838299991 H -1.5544549367 2.0606681946 -1.0547927915 H -0.3492179677 2.7721616543 -0.3948140667 O 0.9522737987 -0.2127318925 -0.0343546762 H 1.3030628043 -0.3614870947 0.8760910053 H 0.0067054540 -0.0759043008 0.0990688493 O -1.6035426725 1.5787494799 1.9714721198 H -2.3037619309 2.0295387695 2.4543421531 H -1.5582453643 2.0254461185 1.0815957175 O -2.2266609125 -1.1064763436 1.4872346288 H -2.0189069050 -0.1676879072 1.6568207126 H -1.4906461899 -1.6113727683 1.8989473289 O 1.4078757796 2.5833325212 -0.3527164400 H 1.3637615949 1.6186049996 -0.2308395961 H 1.6585359215 2.6916373702 -1.2962464584 O -2.1761689360 -1.5728776251 -1.1673914953 H -1.3158102470 -1.9972228864 -1.3229975914 H 1.5163629104 1.8608834222 -3.2449999479 H -2.1938293532 -1.3999686008 -0.1943991211 H 2.9305665546 2.4366948780 -3.0615009137 --Link1-- %oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF73/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction 14H2O CONF73 water 0 1 opt-b3lyp.wfx --Link1-- %oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF73/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read Wavefunction 14H2O CONF73 water 0 1 $nbo PLOT File=opt-b3lyp bndidx nbcp ncu $end --Link1-- %oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF73/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read Single Point 14H2O CONF73 water 0 1