%chk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF34/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) opt freq Optimization 14H2O CONF34 water 0 1 O 0.6005253929 -3.2674954763 -1.6692676305 H -3.7161980306 1.2005137247 -1.1076445888 H -0.7046664394 -1.0818567191 -0.1057696620 O 2.7702491492 0.0892192244 -2.2120551007 H 2.3819967456 0.7502123098 -1.6124317140 O 1.5908863733 0.7368121507 2.1920607495 H 2.2774896906 0.9928209384 2.8162485767 H 2.0138067889 -0.2368713046 -2.7294787282 H 1.6741905997 -0.2479999532 2.0695687051 O -3.1389023548 0.9975106777 -0.3648705067 H -2.2604734404 0.7858318357 -0.7578765463 O -0.8130499563 -1.9050809961 0.4195548266 H -1.7454787211 -1.8650406754 0.7176396168 O 1.6193546429 -1.8602841935 1.7570978428 H 2.1781691184 -1.9602623123 0.9617542208 H 0.7068259435 -1.9303427803 1.4104699234 O -3.4650809478 -1.3819422966 1.0588849640 H -3.4444318543 -0.5391070330 0.5623570752 H -3.4535827070 -1.1146720768 1.9833812529 O 2.9547941865 -2.1201468195 -0.6638696960 H 3.8247030031 -2.5160593173 -0.7747874485 H 2.9573891997 -1.2954597582 -1.2078122338 O -1.0604750844 0.8310201117 2.9048056189 H -0.0992838076 0.8367132151 2.7158017073 H -1.4017508740 0.1116130946 2.3621168683 O 0.3971409460 -1.0785496683 -3.2545829194 H -0.0079425522 -1.2595879640 -4.1083278419 H 0.4326278286 -1.9396036071 -2.7733304029 O -2.0566683114 2.9162224549 1.3962635424 H -2.5214242476 2.3853652919 0.7251404650 H -1.6764151552 2.2356032893 1.9914434501 O 1.4565313692 1.7721161987 -0.3293861131 H 1.5877646161 1.4238117519 0.5780615724 H 1.0028461953 2.6403881609 -0.2079068543 O 0.0399681803 4.0256888138 0.1204684151 H -0.7334369298 3.6270669392 0.5899796598 H -0.3108250473 4.3017825857 -0.7315857759 O -0.6727147389 0.3265858985 -1.1608172946 H -0.3948236440 -0.0964588522 -1.9995917237 H 1.4817092159 -3.0105932127 -1.3364208120 H 0.0957444288 0.8696773963 -0.8621215211 H -0.0026803776 -2.9642707305 -0.9681079249 --Link1-- %oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF34/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read output=wfx Wavefunction 14H2O CONF34 water 0 1 opt-b3lyp.wfx --Link1-- %oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF34/opt-b3lyp.chk #P B3LYP 6-311+G(d,p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read pop=nbo7read Wavefunction 14H2O CONF34 water 0 1 $nbo PLOT File=opt-b3lyp bndidx nbcp ncu $end --Link1-- %oldchk=/home/lamsabhi/diver/BF3-H2O/14H2O/water/CONF34/opt-b3lyp.chk #P B3LYP 6-311+G(3df,2p) EmpiricalDispersion=gd3bj scrf=(smd,Solvent=Water) geom=check guess=read Single Point 14H2O CONF34 water 0 1