%chk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF59/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq Optimization 14H2O CONF59 water 0 1 O 0.1234353419 0.1246111327 -1.0135627125 H 2.0527923874 -2.0929564219 0.8690741927 H 2.3137425104 0.7202423257 1.7383790291 O -1.8571696500 -2.7324975941 -1.5359673929 H -2.6183024518 -3.3210836540 -1.5733973880 O -0.9126383707 3.4694142918 0.1124425088 H -1.5432871384 3.1419913251 -0.5618920446 H -1.5473446413 -2.7809034021 -0.5982741816 H -0.0397191136 3.2696737480 -0.2666891517 O 1.4613924110 -2.1544226792 1.6451181776 H 1.4644077970 -1.2485219317 2.0093238594 O 1.6181045424 0.5255731270 2.4154288471 H 2.0378613681 0.6682935363 3.2693487550 O 3.4292109707 0.9201652708 0.4679035546 H 2.8827072483 1.4862328479 -0.1081316323 H 3.3961263277 0.0379248471 0.0561222247 O -2.5936262033 -0.1308602273 -1.1097505255 H -2.4504531672 -1.0652825538 -1.3824327048 H -2.6798954074 -0.1664131994 -0.1307242220 O 1.3499045046 -1.7997082958 -2.5436039681 H 0.8287385120 -1.0968697542 -2.1023804331 H 0.8290044970 -2.5976848405 -2.4059176474 O -2.4900142644 -0.2925385512 1.5951188201 H -3.2822406757 -0.2133309415 2.1352419750 H -1.8963612093 0.4668868717 1.8516230106 O -2.6751393237 2.5474661237 -1.8280488245 H -2.6766391089 1.5858092845 -1.6707161182 H -3.5422385190 2.8404703261 -1.5319658441 O -0.8984703540 1.7077602030 2.2052997991 H 0.0077307191 1.3461733167 2.2400565299 H -0.9090900992 2.3285102806 1.4424105545 O -1.1388884301 -2.7075962088 1.0597379827 H -0.1896450506 -2.5038866577 1.2174690484 H -1.6130108147 -1.9019356922 1.3343867387 O 3.1503408267 -1.7319282014 -0.5236094315 H 2.5663863549 -1.8207308695 -1.3119193518 H 3.8743049126 -2.3524178608 -0.6513346916 O 1.5234712273 2.4308793702 -0.9597528749 H 0.9871587336 1.6112362577 -1.0522548789 H -0.8604315803 0.1341504060 -1.0712991124 H 1.7291561009 2.6979428684 -1.8614998208 H 0.3131787832 -0.2731232161 -0.1552035615 --Link1-- %oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF59/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction 14H2O CONF59 water 0 1 opt-b3lyp.wfx --Link1-- %oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF59/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read Wavefunction 14H2O CONF59 water 0 1 $nbo PLOT File=opt-b3lyp bndidx nbcp ncu $end --Link1-- %oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF59/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read Single Point 14H2O CONF59 water 0 1