%chk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF30/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq Optimization 14H2O CONF30 water 0 1 O 0.2554728017 -1.1924033466 -1.1635958825 H 1.6932305618 -1.8650639049 1.3696260078 H 2.1157363426 -1.1772825519 -1.7295212719 O -2.4123422776 -1.8521520207 -1.3396704092 H -2.7710906699 -2.6193519023 -1.7970294116 O 0.8963644874 0.8087784797 2.6503705968 H 0.9895124408 0.7947354284 3.6081429868 H -2.3967169409 -2.0877303506 -0.3750404127 H 1.7978092744 1.0129034413 2.2921511684 O 0.7413730238 -1.6989533773 1.5047670199 H 0.7183101778 -0.8261161409 1.9487764522 O 3.0552996920 -0.9330928384 -1.7089616671 H 3.0267173974 0.0348370235 -1.5871167493 O 3.3232203017 1.1738655924 1.5788089690 H 3.5251482369 0.2310777010 1.4406629592 H 3.1242135569 1.4979786707 0.6790912531 O -3.6402440329 0.5865808282 -1.5582765903 H -3.2410300445 -0.3083675740 -1.5120266239 H -3.4222938598 0.9817521143 -0.7076418875 O 3.4731607077 -1.5833963790 0.8947633659 H 3.3933420763 -1.4094694180 -0.0725536094 H 4.2009895829 -2.2047316020 0.9930803912 O -3.1185126132 0.1217209443 2.0394129280 H -3.8793418077 0.2468918863 1.4640996074 H -2.4529868156 0.7806336938 1.7232599706 O -1.8781199576 2.0080080527 -3.0897275344 H -2.5648512326 1.5016059830 -2.5998350139 H -1.6280036519 1.4326968862 -3.8191264801 O -1.2500355693 1.9170417406 1.3107858264 H -0.5071993828 1.6170020409 1.8695808346 H -0.9134904253 1.7843420305 0.4005036896 O -2.1994856221 -2.3064112488 1.2773377105 H -1.2389820507 -2.2704445141 1.3884514713 H -2.5199848411 -1.4322268413 1.6019111000 O 2.6541267070 1.7807947124 -1.0613175943 H 2.9773608160 2.5226022344 -1.5821004534 H 1.6730418640 1.7947961555 -1.1446859948 O -0.0360384354 1.4939714918 -1.1375712791 H 0.0258231708 0.5091169727 -1.1647553972 H -0.6402452958 -1.5263879072 -1.3689580206 H -0.6231454415 1.7363397004 -1.8886618829 H 0.3835912856 -1.3747966179 -0.2065363250 --Link1-- %oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF30/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction 14H2O CONF30 water 0 1 opt-b3lyp.wfx --Link1-- %oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF30/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read Wavefunction 14H2O CONF30 water 0 1 $nbo PLOT File=opt-b3lyp bndidx nbcp ncu $end --Link1-- %oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF30/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read Single Point 14H2O CONF30 water 0 1