Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/395354/Gau-3672318.inp" -scrdir="/scratch/webmo-1704971/395354/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 3672319. Copyright (c) 1988-2019, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 16 program. It is based on the Gaussian(R) 09 system (copyright 2009, Gaussian, Inc.), the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 16, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, G. A. Petersson, H. Nakatsuji, X. Li, M. Caricato, A. V. Marenich, J. Bloino, B. G. Janesko, R. Gomperts, B. Mennucci, H. P. Hratchian, J. V. Ortiz, A. F. Izmaylov, J. L. Sonnenberg, D. Williams-Young, F. Ding, F. Lipparini, F. Egidi, J. Goings, B. Peng, A. Petrone, T. Henderson, D. Ranasinghe, V. G. Zakrzewski, J. Gao, N. Rega, G. Zheng, W. Liang, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, K. Throssell, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. J. Bearpark, J. J. Heyd, E. N. Brothers, K. N. Kudin, V. N. Staroverov, T. A. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. P. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, J. M. Millam, M. Klene, C. Adamo, R. Cammi, J. W. Ochterski, R. L. Martin, K. Morokuma, O. Farkas, J. B. Foresman, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2019. ****************************************** Gaussian 16: ES64L-G16RevC.01 3-Jul-2019 25-Jul-2026 ****************************************** %NProcShared=16 Will use up to 16 processors via shared memory. %Mem=88GB ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) EmpiricalDispersi on=GD3BJ ---------------------------------------------------------------------- 1/38=1,172=1/1; 2/12=2,17=6,18=5,40=1/2; 3/5=4,6=6,7=112,11=2,24=10,25=1,30=1,74=-5,124=41/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; -------------------------------- H2OBr(-1) bromide water dimer Cs -------------------------------- Symbolic Z-matrix: Charge = -1 Multiplicity = 1 O H 1 B1 H 1 B2 2 A1 Br 2 B3 1 A2 3 D1 0 Variables: B1 0.98565 B2 0.96271 B3 2.37193 A1 101.09778 A2 161.43763 D1 0. Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 0.985646 3 1 0 0.944706 0.000000 -0.185306 4 35 0 0.755074 0.000000 3.234186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.985646 0.000000 3 H 0.962708 1.504525 0.000000 4 Br 3.321159 2.371934 3.424746 0.000000 Stoichiometry BrH2O(1-) Framework group CS[SG(BrH2O)] Deg. of freedom 5 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 0.016400 2.605216 -0.000000 2 1 0 0.240489 1.645382 -0.000000 3 1 0 -0.945696 2.570888 -0.000000 4 35 0 0.016400 -0.715943 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 533.8100131 3.2133068 3.1940798 Standard basis: 6-311+G(2d,p) (5D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.8588500000D+04 0.1895150083D-02 0.1297230000D+04 0.1438590063D-01 0.2992960000D+03 0.7073200310D-01 0.8737710000D+02 0.2400010105D+00 0.2567890000D+02 0.5947970261D+00 0.3740040000D+01 0.2808020123D+00 SP 3 1.00 0.000000000000 0.4211750000D+02 0.1138890124D+00 0.3651139738D-01 0.9628370000D+01 0.9208111006D+00 0.2371529830D+00 0.2853320000D+01 -0.3274470358D-02 0.8197019412D+00 SP 1 1.00 0.000000000000 0.9056610000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.2556110000D+00 0.1000000000D+01 0.1000000000D+01 SP 1 1.00 0.000000000000 0.8450000000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.2584000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.6460000000D+00 0.1000000000D+01 **** 2 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 3 0 S 3 1.00 0.000000000000 0.3386500000D+02 0.2549381454D-01 0.5094790000D+01 0.1903731086D+00 0.1158790000D+01 0.8521614860D+00 S 1 1.00 0.000000000000 0.3258400000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1027410000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.4397000000D+06 0.8129831575D-03 0.6603000000D+05 0.6284869797D-02 0.1514000000D+05 0.3191933873D-01 0.4317000000D+04 0.1287973317D+00 0.1414000000D+04 0.3945918253D+00 0.5239000000D+03 0.5412887862D+00 S 3 1.00 0.000000000000 0.5239000000D+03 0.1831076475D+00 0.2077000000D+03 0.6176257953D+00 0.8654000000D+02 0.2538106004D+00 S 1 1.00 0.000000000000 0.3052000000D+02 0.1000000000D+01 S 1 1.00 0.000000000000 0.1298000000D+02 0.1000000000D+01 S 1 1.00 0.000000000000 0.4412000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.1862000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.3932000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1400000000D+00 0.1000000000D+01 SP 1 1.00 0.000000000000 0.3500000000D-01 0.1000000000D+01 0.1000000000D+01 P 3 1.00 0.000000000000 0.2957000000D+04 0.2225989272D-01 0.7003000000D+03 0.1801991316D+00 0.2246000000D+03 0.8623958439D+00 P 3 1.00 0.000000000000 0.8259000000D+02 0.3439873898D+00 0.3319000000D+02 0.5070814109D+00 0.1420000000D+02 0.2589905057D+00 P 3 1.00 0.000000000000 0.1420000000D+02 0.7965393516D-01 0.7438000000D+01 0.3734184481D+00 0.3526000000D+01 0.6049298854D+00 P 1 1.00 0.000000000000 0.1595000000D+01 0.1000000000D+01 P 1 1.00 0.000000000000 0.8462000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.3186000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1096000000D+00 0.1000000000D+01 D 4 1.00 0.000000000000 0.1348000000D+03 0.1830939254D-01 0.3639000000D+02 0.1349955212D+00 0.1216000000D+02 0.4260858635D+00 0.4341000000D+01 0.6042799515D+00 D 1 1.00 0.000000000000 0.1535000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.9020000000D+00 0.1000000000D+01 D 1 1.00 0.000000000000 0.2255000000D+00 0.1000000000D+01 **** There are 72 symmetry adapted cartesian basis functions of A' symmetry. There are 26 symmetry adapted cartesian basis functions of A" symmetry. There are 66 symmetry adapted basis functions of A' symmetry. There are 26 symmetry adapted basis functions of A" symmetry. 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 66.8745600901 Hartrees. NAtoms= 4 NActive= 4 NUniq= 4 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. Nuclear repulsion after empirical dispersion term = 66.8723472661 Hartrees. One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.25D-03 NBF= 66 26 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 66 26 ExpMin= 3.50D-02 ExpMax= 4.40D+05 ExpMxC= 1.51D+04 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=23922859. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2650.71485542 A.U. after 10 cycles NFock= 10 Conv=0.10D-07 -V/T= 2.0011 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (A') (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.54266 -62.19732 -56.01465 -56.01443 -56.01439 Alpha occ. eigenvalues -- -18.95699 -8.41588 -6.23927 -6.23840 -6.23826 Alpha occ. eigenvalues -- -2.35086 -2.35059 -2.35047 -2.34978 -2.34978 Alpha occ. eigenvalues -- -0.84235 -0.49133 -0.35428 -0.23526 -0.15144 Alpha occ. eigenvalues -- -0.05851 -0.05276 -0.05178 Alpha virt. eigenvalues -- 0.15800 0.17848 0.19196 0.19313 0.24349 Alpha virt. eigenvalues -- 0.28589 0.30776 0.31365 0.34676 0.37951 Alpha virt. eigenvalues -- 0.54630 0.55078 0.55463 0.55947 0.58897 Alpha virt. eigenvalues -- 0.60885 0.61100 0.63413 0.68538 0.74190 Alpha virt. eigenvalues -- 0.86207 1.11064 1.13325 1.16360 1.30399 Alpha virt. eigenvalues -- 1.32783 1.43289 1.50494 1.84831 1.86195 Alpha virt. eigenvalues -- 1.86511 2.04032 2.05398 2.05612 2.08253 Alpha virt. eigenvalues -- 2.19776 2.21375 2.21968 2.24829 2.25742 Alpha virt. eigenvalues -- 2.26574 2.53231 2.59959 2.74630 3.00634 Alpha virt. eigenvalues -- 3.15929 5.10127 5.55553 5.94663 6.43793 Alpha virt. eigenvalues -- 6.43904 6.44586 6.45424 6.52766 6.77424 Alpha virt. eigenvalues -- 6.94686 6.95774 7.05026 7.09556 7.28991 Alpha virt. eigenvalues -- 7.79684 7.79870 7.83658 48.07268 50.02240 Alpha virt. eigenvalues -- 290.01601 290.01783 290.050061020.83387 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -482.54266 -62.19732 -56.01465 -56.01443 -56.01439 1 1 O 1S 0.00000 0.00000 0.00000 -0.00000 0.00000 2 2S -0.00000 -0.00001 -0.00001 0.00000 0.00000 3 2PX -0.00000 -0.00000 -0.00000 -0.00000 0.00000 4 2PY 0.00000 0.00001 0.00001 -0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 6 3S 0.00000 0.00004 0.00004 -0.00001 0.00000 7 3PX 0.00000 0.00002 0.00000 0.00001 0.00000 8 3PY -0.00000 -0.00004 -0.00002 0.00001 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 10 4S -0.00001 -0.00014 -0.00013 0.00003 0.00000 11 4PX 0.00000 0.00002 0.00004 -0.00002 0.00000 12 4PY 0.00001 0.00017 0.00009 -0.00003 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 14 5S -0.00006 -0.00090 0.00049 0.00028 0.00000 15 5PX -0.00001 -0.00019 0.00009 0.00002 0.00000 16 5PY 0.00002 0.00034 -0.00015 -0.00011 0.00000 17 5PZ 0.00000 0.00000 0.00000 0.00000 0.00002 18 6D 0 -0.00000 -0.00001 -0.00001 0.00000 0.00000 19 6D+1 0.00000 0.00000 0.00000 0.00000 -0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00000 -0.00000 21 6D+2 -0.00000 -0.00001 -0.00001 0.00000 0.00000 22 6D-2 -0.00000 -0.00000 0.00001 -0.00000 0.00000 23 7D 0 0.00000 0.00002 0.00004 -0.00001 0.00000 24 7D+1 0.00000 0.00000 0.00000 0.00000 0.00000 25 7D-1 0.00000 0.00000 0.00000 0.00000 0.00000 26 7D+2 0.00000 0.00002 0.00003 -0.00001 0.00000 27 7D-2 -0.00000 -0.00000 -0.00002 -0.00000 0.00000 28 2 H 1S 0.00000 0.00001 -0.00004 -0.00001 0.00000 29 2S 0.00000 0.00002 0.00019 0.00000 0.00000 30 3S 0.00009 0.00132 -0.00076 -0.00029 0.00000 31 4PX -0.00000 -0.00004 -0.00002 -0.00001 0.00000 32 4PY -0.00000 -0.00003 0.00000 -0.00001 0.00000 33 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00002 34 3 H 1S -0.00000 -0.00000 0.00001 -0.00001 0.00000 35 2S 0.00000 0.00006 0.00006 -0.00001 0.00000 36 3S -0.00001 -0.00013 0.00005 -0.00006 0.00000 37 4PX 0.00000 0.00001 0.00002 0.00000 0.00000 38 4PY -0.00000 -0.00001 -0.00001 -0.00000 0.00000 39 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 4 Br 1S 0.38999 -0.12879 0.00001 -0.00000 0.00000 41 2S 0.67428 -0.37673 0.00002 -0.00000 0.00000 42 3S 0.00883 0.62882 -0.00004 0.00000 0.00000 43 4S -0.00232 0.49845 -0.00002 0.00001 0.00000 44 5S 0.00114 0.04754 -0.00004 -0.00001 0.00000 45 6S -0.00056 -0.00960 0.00005 0.00001 0.00000 46 7S 0.00019 0.00279 -0.00009 -0.00003 0.00000 47 8S -0.00012 -0.00167 0.00014 0.00005 0.00000 48 9S 0.00002 0.00033 0.00005 -0.00000 0.00000 49 9PX -0.00000 -0.00000 -0.00003 -0.00032 0.00000 50 9PY 0.00001 0.00011 -0.00035 0.00003 0.00000 51 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00033 52 10PX -0.00000 -0.00000 0.01514 0.12586 0.00000 53 10PY 0.00000 0.00001 0.12586 -0.01514 0.00000 54 10PZ 0.00000 0.00000 0.00000 0.00000 0.12677 55 11PX 0.00000 0.00000 0.11036 0.91722 0.00000 56 11PY 0.00000 0.00006 0.91721 -0.11036 0.00000 57 11PZ 0.00000 0.00000 0.00000 0.00000 0.92383 58 12PX -0.00000 -0.00000 0.00383 0.03181 0.00000 59 12PY -0.00000 -0.00000 0.03183 -0.00383 0.00000 60 12PZ 0.00000 0.00000 0.00000 0.00000 0.03204 61 13PX 0.00000 0.00001 -0.00175 -0.01451 0.00000 62 13PY 0.00000 0.00004 -0.01458 0.00175 0.00000 63 13PZ 0.00000 0.00000 0.00000 0.00000 -0.01461 64 14PX -0.00000 -0.00003 0.00108 0.00886 0.00000 65 14PY -0.00001 -0.00008 0.00897 -0.00107 0.00000 66 14PZ 0.00000 0.00000 0.00000 0.00000 0.00892 67 15PX 0.00000 0.00003 -0.00037 -0.00295 0.00000 68 15PY 0.00001 0.00014 -0.00307 0.00035 0.00000 69 15PZ 0.00000 0.00000 0.00000 0.00000 -0.00296 70 16PX -0.00000 -0.00006 0.00016 0.00110 0.00000 71 16PY -0.00003 -0.00035 0.00132 -0.00009 0.00000 72 16PZ 0.00000 0.00000 0.00000 0.00000 0.00110 73 17D 0 -0.00000 -0.00001 0.00000 0.00000 0.00000 74 17D+1 0.00000 0.00000 0.00000 0.00000 -0.00000 75 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 76 17D+2 -0.00000 -0.00001 0.00000 0.00000 0.00000 77 17D-2 0.00000 0.00000 -0.00000 0.00000 0.00000 78 18D 0 0.00000 0.00003 -0.00002 -0.00000 0.00000 79 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000 80 18D-1 0.00000 0.00000 0.00000 0.00000 -0.00000 81 18D+2 0.00000 0.00005 -0.00003 -0.00000 0.00000 82 18D-2 -0.00000 -0.00002 0.00001 0.00000 0.00000 83 19D 0 -0.00000 -0.00004 0.00002 0.00000 0.00000 84 19D+1 0.00000 0.00000 0.00000 0.00000 -0.00000 85 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 86 19D+2 -0.00001 -0.00007 0.00004 0.00001 0.00000 87 19D-2 0.00000 0.00003 -0.00001 -0.00000 0.00000 88 20D 0 0.00000 0.00006 -0.00004 -0.00001 0.00000 89 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000 90 20D-1 0.00000 0.00000 0.00000 0.00000 -0.00000 91 20D+2 0.00001 0.00011 -0.00006 -0.00001 0.00000 92 20D-2 -0.00000 -0.00004 0.00002 0.00001 0.00000 6 7 8 9 10 O O O O O Eigenvalues -- -18.95699 -8.41588 -6.23927 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20D-1 0.00509 91 20D+2 0.00800 92 20D-2 0.00510 Condensed to atoms (all electrons): 1 2 3 4 1 O 8.098695 0.297281 0.280427 -0.076794 2 H 0.297281 0.328211 -0.020131 0.080064 3 H 0.280427 -0.020131 0.491151 0.009921 4 Br -0.076794 0.080064 0.009921 35.940409 Mulliken charges: 1 1 O -0.599608 2 H 0.314575 3 H 0.238632 4 Br -0.953600 Sum of Mulliken charges = -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O -0.046400 4 Br -0.953600 Electronic spatial extent (au): = 372.3598 Charge= -1.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.2617 Y= 0.3439 Z= -0.0000 Tot= 1.3077 Quadrupole moment (field-independent basis, Debye-Ang): XX= -29.1793 YY= -43.4579 ZZ= -31.8497 XY= -3.7310 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.6497 YY= -8.6290 ZZ= 2.9793 XY= -3.7310 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.8119 YYY= -38.9593 ZZZ= 0.0000 XYY= -11.3089 XXY= 3.1040 XXZ= -0.0000 XZZ= -0.1259 YZZ= -3.7698 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -51.5107 YYYY= -513.4143 ZZZZ= -52.5071 XXXY= -1.2781 XXXZ= -0.0000 YYYX= -28.6814 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= 0.0000 XXYY= -65.0960 XXZZ= -17.6427 YYZZ= -82.6710 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.8197 N-N= 6.687234726610D+01 E-N=-6.480067950744D+03 KE= 2.647675624309D+03 Symmetry A' KE= 2.267437617656D+03 Symmetry A" KE= 3.802380066525D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -482.542665 595.073835 2 O -62.197325 116.675362 3 O -56.014654 116.518085 4 O -56.014428 116.518694 5 O -56.014385 116.518771 6 O -18.956989 29.132148 7 O -8.415881 28.030731 8 O -6.239269 25.976063 9 O -6.238398 25.978708 10 O -6.238258 25.979085 11 O -2.350858 21.498788 12 O -2.350586 21.504138 13 O -2.350469 21.504885 14 O -2.349782 21.507751 15 O -2.349779 21.507702 16 O -0.842352 2.647416 17 O -0.491330 3.838262 18 O -0.354281 1.846915 19 O -0.235255 2.179372 20 O -0.151437 2.224319 21 O -0.058510 2.420467 22 O -0.052761 2.372120 23 O -0.051785 2.384191 24 V 0.158001 0.522339 25 V 0.178482 0.409442 26 V 0.191961 0.381662 27 V 0.193130 0.378391 28 V 0.243489 0.535016 29 V 0.285895 0.670932 30 V 0.307764 0.648055 31 V 0.313645 0.497996 32 V 0.346755 1.109622 33 V 0.379507 0.796077 34 V 0.546297 1.537490 35 V 0.550782 1.533428 36 V 0.554631 1.545300 37 V 0.559467 1.527154 38 V 0.588968 1.980599 39 V 0.608853 2.091194 40 V 0.610996 2.137471 41 V 0.634130 1.855973 42 V 0.685383 2.034518 43 V 0.741897 1.694606 44 V 0.862073 3.095416 45 V 1.110636 2.342380 46 V 1.133245 2.552130 47 V 1.163600 2.805904 48 V 1.303987 2.136984 49 V 1.327831 1.962038 50 V 1.432887 2.034802 51 V 1.504944 3.725387 52 V 1.848306 3.196624 53 V 1.861951 3.488017 54 V 1.865112 2.811212 55 V 2.040322 6.065902 56 V 2.053979 6.592937 57 V 2.056125 6.583320 58 V 2.082529 6.344909 59 V 2.197758 3.607019 60 V 2.213748 6.923133 61 V 2.219684 6.290041 62 V 2.248287 5.915531 63 V 2.257421 3.266779 64 V 2.265738 6.780134 65 V 2.532306 3.737093 66 V 2.599595 3.753910 67 V 2.746304 3.801652 68 V 3.006344 4.635778 69 V 3.159291 5.189531 70 V 5.101270 11.751376 71 V 5.555528 11.979860 72 V 5.946628 12.317148 73 V 6.437926 20.541474 74 V 6.439043 20.541336 75 V 6.445860 20.539042 76 V 6.454243 20.542492 77 V 6.527664 21.424185 78 V 6.774242 29.253399 79 V 6.946857 10.194093 80 V 6.957742 10.214320 81 V 7.050260 10.486554 82 V 7.095555 10.395589 83 V 7.289910 10.787459 84 V 7.796836 31.006885 85 V 7.798705 31.002999 86 V 7.836580 30.904092 87 V 48.072681 178.339995 88 V 50.022400 123.732595 89 V 290.016009 757.799857 90 V 290.017830 757.801393 91 V 290.050057 757.827889 92 V 1020.833870 2598.310655 Total kinetic energy from orbitals= 2.647675624309D+03 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: H2OBr(-1) bromide water dimer Cs Storage needed: 26084 in NPA, 34201 in NBO (********** available) GSVD: LWork= 280 too small for GESVD, short by 15530 words or 15530 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 O 1 S Cor( 1S) 1.99983 -18.74218 2 O 1 S Val( 2S) 1.75445 -0.79096 3 O 1 S Ryd( 4S) 0.00138 1.40196 4 O 1 S Ryd( 3S) 0.00005 0.79475 5 O 1 S Ryd( 5S) 0.00000 49.82530 6 O 1 px Val( 2p) 1.53815 -0.11594 7 O 1 px Ryd( 3p) 0.00294 0.69791 8 O 1 px Ryd( 4p) 0.00013 1.90773 9 O 1 px Ryd( 5p) 0.00001 4.48410 10 O 1 py Val( 2p) 1.68428 -0.14130 11 O 1 py Ryd( 3p) 0.00138 0.65251 12 O 1 py Ryd( 4p) 0.00011 1.89886 13 O 1 py Ryd( 5p) 0.00002 4.40830 14 O 1 pz Val( 2p) 1.99298 -0.14654 15 O 1 pz Ryd( 3p) 0.00203 0.60238 16 O 1 pz Ryd( 4p) 0.00000 1.73998 17 O 1 pz Ryd( 5p) 0.00000 4.24187 18 O 1 dxy Ryd( 3d) 0.00135 2.08840 19 O 1 dxy Ryd( 4d) 0.00003 7.00482 20 O 1 dxz Ryd( 3d) 0.00094 1.88351 21 O 1 dxz Ryd( 4d) 0.00001 6.85965 22 O 1 dyz Ryd( 3d) 0.00109 1.87207 23 O 1 dyz Ryd( 4d) 0.00001 6.85644 24 O 1 dx2y2 Ryd( 3d) 0.00148 2.68623 25 O 1 dx2y2 Ryd( 4d) 0.00014 7.22441 26 O 1 dz2 Ryd( 3d) 0.00153 2.15136 27 O 1 dz2 Ryd( 4d) 0.00000 6.97767 28 H 2 S Val( 1S) 0.49726 0.29440 29 H 2 S Ryd( 3S) 0.00300 1.61263 30 H 2 S Ryd( 2S) 0.00008 1.43991 31 H 2 px Ryd( 2p) 0.00075 1.96100 32 H 2 py Ryd( 2p) 0.00112 2.75207 33 H 2 pz Ryd( 2p) 0.00111 1.82560 34 H 3 S Val( 1S) 0.54874 0.27341 35 H 3 S Ryd( 2S) 0.00057 1.29421 36 H 3 S Ryd( 3S) 0.00014 1.50723 37 H 3 px Ryd( 2p) 0.00070 2.82745 38 H 3 py Ryd( 2p) 0.00108 1.84166 39 H 3 pz Ryd( 2p) 0.00161 1.78494 40 Br 4 S Cor( 1S) 2.00000 -480.51820 41 Br 4 S Cor( 2S) 2.00000 -62.78955 42 Br 4 S Cor( 3S) 2.00000 -9.83528 43 Br 4 S Val( 4S) 1.99732 -0.50172 44 Br 4 S Ryd( 6S) 0.00018 0.63700 45 Br 4 S Ryd( 5S) 0.00003 0.52663 46 Br 4 S Ryd( 7S) 0.00000 17.26861 47 Br 4 S Ryd( 8S) 0.00000 96.89336 48 Br 4 S Ryd( 9S) 0.00000 961.28961 49 Br 4 px Cor( 2p) 2.00000 -49.62123 50 Br 4 px Cor( 3p) 2.00000 -12.63121 51 Br 4 px Val( 4p) 1.99900 -0.05313 52 Br 4 px Ryd( 5p) 0.00007 0.20909 53 Br 4 px Ryd( 6p) 0.00000 0.67832 54 Br 4 px Ryd( 7p) 0.00000 3.51005 55 Br 4 px Ryd( 8p) 0.00000 13.75274 56 Br 4 px Ryd( 9p) 0.00000 282.69213 57 Br 4 py Cor( 2p) 2.00000 -49.62158 58 Br 4 py Cor( 3p) 2.00000 -12.63192 59 Br 4 py Val( 4p) 1.96148 -0.05381 60 Br 4 py Ryd( 5p) 0.00020 0.24073 61 Br 4 py Ryd( 6p) 0.00003 0.80585 62 Br 4 py Ryd( 7p) 0.00001 3.54235 63 Br 4 py Ryd( 8p) 0.00000 13.75880 64 Br 4 py Ryd( 9p) 0.00000 282.69353 65 Br 4 pz Cor( 2p) 2.00000 -49.62116 66 Br 4 pz Cor( 3p) 2.00000 -12.63109 67 Br 4 pz Val( 4p) 1.99989 -0.05243 68 Br 4 pz Ryd( 5p) 0.00012 0.20944 69 Br 4 pz Ryd( 6p) 0.00000 0.67597 70 Br 4 pz Ryd( 7p) 0.00000 3.51042 71 Br 4 pz Ryd( 8p) 0.00000 13.75269 72 Br 4 pz Ryd( 9p) 0.00000 282.69210 73 Br 4 dxy Cor( 3d) 1.99999 -2.35058 74 Br 4 dxy Ryd( 4d) 0.00015 0.57151 75 Br 4 dxy Ryd( 5d) 0.00000 2.60995 76 Br 4 dxy Ryd( 6d) 0.00000 5.89930 77 Br 4 dxz Cor( 3d) 2.00000 -2.34979 78 Br 4 dxz Ryd( 4d) 0.00000 0.55395 79 Br 4 dxz Ryd( 5d) 0.00000 2.58890 80 Br 4 dxz Ryd( 6d) 0.00000 5.89982 81 Br 4 dyz Cor( 3d) 2.00000 -2.35046 82 Br 4 dyz Ryd( 4d) 0.00019 0.56012 83 Br 4 dyz Ryd( 5d) 0.00000 2.59950 84 Br 4 dyz Ryd( 6d) 0.00000 5.89928 85 Br 4 dx2y2 Cor( 3d) 1.99998 -2.35060 86 Br 4 dx2y2 Ryd( 4d) 0.00062 0.69960 87 Br 4 dx2y2 Ryd( 5d) 0.00001 2.70143 88 Br 4 dx2y2 Ryd( 6d) 0.00000 5.90070 89 Br 4 dz2 Cor( 3d) 1.99999 -2.34998 90 Br 4 dz2 Ryd( 4d) 0.00025 0.60442 91 Br 4 dz2 Ryd( 5d) 0.00000 2.62804 92 Br 4 dz2 Ryd( 6d) 0.00000 5.90028 WARNING: Population inversion found on atom O 1 Population inversion found on atom H 2 Population inversion found on atom Br 4 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 -0.98431 1.99983 6.96985 0.01463 8.98431 H 2 0.49667 0.00000 0.49726 0.00606 0.50333 H 3 0.44717 0.00000 0.54874 0.00409 0.55283 Br 4 -0.95953 27.99996 7.95769 0.00188 35.95953 ======================================================================= * Total * -1.00000 29.99979 15.97355 0.02666 46.00000 Natural Population -------------------------------------------------------- Core 29.99979 ( 99.9993% of 30) Valence 15.97355 ( 99.8347% of 16) Natural Minimal Basis 45.97334 ( 99.9421% of 46) Natural Rydberg Basis 0.02666 ( 0.0579% of 46) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 1.75)2p( 5.22)3p( 0.01)3d( 0.01) H 2 1S( 0.50) H 3 1S( 0.55) Br 4 [core]4S( 2.00)4p( 5.96) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 45.95139 0.04861 15 2 0 6 0 0 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 29.99979 ( 99.999% of 30) Valence Lewis 15.95159 ( 99.697% of 16) ================== ============================ Total Lewis 45.95139 ( 99.894% of 46) ----------------------------------------------------- Valence non-Lewis 0.03763 ( 0.082% of 46) Rydberg non-Lewis 0.01099 ( 0.024% of 46) ================== ============================ Total non-Lewis 0.04861 ( 0.106% of 46) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99897) BD ( 1) O 1 - H 2 ( 76.53%) 0.8748* O 1 s( 26.48%)p 2.77( 73.41%)d 0.00( 0.11%) 0.0000 -0.5145 -0.0091 0.0035 0.0001 -0.2457 0.0201 -0.0073 0.0012 0.8203 -0.0198 -0.0072 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0049 0.0031 0.0000 0.0000 0.0000 0.0000 0.0234 0.0053 0.0222 -0.0009 ( 23.47%) 0.4844* H 2 s( 99.84%)p 0.00( 0.16%) -0.9990 -0.0167 0.0008 0.0110 -0.0388 0.0000 2. (1.99916) BD ( 1) O 1 - H 3 ( 72.53%) 0.8516* O 1 s( 21.77%)p 3.59( 78.12%)d 0.01( 0.11%) 0.0001 -0.4662 -0.0194 -0.0019 0.0001 0.8825 -0.0371 0.0004 -0.0009 -0.0270 0.0179 -0.0032 -0.0010 0.0000 0.0000 0.0000 0.0000 -0.0138 -0.0006 0.0000 0.0000 0.0000 0.0000 -0.0187 -0.0079 0.0223 -0.0004 ( 27.47%) 0.5241* H 3 s( 99.88%)p 0.00( 0.12%) -0.9994 -0.0001 -0.0002 -0.0343 -0.0027 0.0000 3. (1.99983) CR ( 1) O 1 s(100.00%) 1.0000 0.0001 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 4. (2.00000) CR ( 1)Br 4 s(100.00%) 1.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 5. (2.00000) CR ( 2)Br 4 s(100.00%) -0.0000 1.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 6. (2.00000) CR ( 3)Br 4 s(100.00%) -0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 7. (2.00000) CR ( 4)Br 4 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 8. (2.00000) CR ( 5)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 1.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 9. (2.00000) CR ( 6)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 10. (2.00000) CR ( 7)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 11. (2.00000) CR ( 8)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (2.00000) CR ( 9)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99999) CR (10)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 14. (2.00000) CR (11)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (2.00000) CR (12)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 1.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99998) CR (13)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 17. (1.99999) CR (14)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 -0.0000 -0.0000 18. (1.99781) LP ( 1) O 1 s( 51.75%)p 0.93( 48.19%)d 0.00( 0.06%) -0.0000 0.7192 -0.0134 0.0011 0.0001 0.3969 0.0074 0.0043 0.0004 0.5694 0.0092 0.0010 0.0018 0.0000 0.0000 0.0000 0.0000 -0.0227 0.0025 0.0000 0.0000 0.0000 0.0000 0.0075 -0.0009 0.0054 0.0003 19. (1.99706) LP ( 2) O 1 s( 0.00%)p 1.00( 99.90%)d 0.00( 0.10%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9990 0.0318 0.0006 -0.0005 0.0000 0.0000 -0.0217 0.0023 -0.0234 0.0024 0.0000 0.0000 0.0000 0.0000 20. (1.99996) LP ( 1)Br 4 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0016 -0.0004 0.0006 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0056 -0.0001 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99994) LP ( 2)Br 4 s( 82.46%)p 0.21( 17.54%)d 0.00( 0.00%) -0.0000 -0.0000 -0.0000 0.9081 -0.0005 -0.0015 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.3746 -0.0011 -0.0004 -0.0002 -0.0000 0.0000 -0.0000 -0.0000 -0.1872 0.0007 0.0002 -0.0005 -0.0001 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0027 0.0002 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0003 -0.0003 -0.0000 0.0000 -0.0006 -0.0002 -0.0000 22. (1.99980) LP ( 3)Br 4 s( 11.30%)p 7.85( 88.70%)d 0.00( 0.00%) -0.0000 -0.0000 -0.0000 0.3361 -0.0030 0.0022 -0.0001 -0.0000 0.0000 0.0000 0.0000 0.9186 0.0036 0.0002 0.0004 0.0001 -0.0000 -0.0000 -0.0000 -0.2077 -0.0010 -0.0003 0.0001 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0065 -0.0004 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0003 0.0000 -0.0001 0.0000 0.0006 -0.0000 -0.0001 23. (1.95890) LP ( 4)Br 4 s( 6.24%)p15.01( 93.73%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.2498 0.0058 0.0024 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.1257 -0.0016 0.0004 0.0001 0.0000 0.0000 -0.0000 -0.0000 0.9599 -0.0055 0.0001 -0.0012 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0029 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0135 -0.0002 0.0001 0.0000 -0.0088 0.0000 0.0000 24. (0.00079) RY*( 1) O 1 s( 47.41%)p 1.08( 51.32%)d 0.03( 1.26%) 0.0000 -0.0001 0.6860 0.0577 0.0118 -0.0138 -0.5316 -0.0185 0.0271 0.0262 0.4558 -0.0954 -0.1085 0.0000 0.0000 0.0000 0.0000 0.0186 -0.0356 0.0000 0.0000 0.0000 0.0000 0.0692 -0.0641 -0.0454 0.0084 25. (0.00007) RY*( 2) O 1 s( 33.23%)p 1.72( 57.26%)d 0.29( 9.51%) 26. (0.00000) RY*( 3) O 1 s( 99.96%)p 0.00( 0.03%)d 0.00( 0.01%) 27. (0.00000) RY*( 4) O 1 s( 75.74%)p 0.32( 24.25%)d 0.00( 0.02%) 28. (0.00000) RY*( 5) O 1 s( 1.78%)p55.01( 97.77%)d 0.25( 0.45%) 29. (0.00000) RY*( 6) O 1 s( 0.14%)p99.99( 99.82%)d 0.28( 0.04%) 30. (0.00000) RY*( 7) O 1 s( 35.04%)p 1.85( 64.96%)d 0.00( 0.00%) 31. (0.00000) RY*( 8) O 1 s( 0.47%)p99.99( 99.42%)d 0.24( 0.11%) 32. (0.00000) RY*( 9) O 1 s( 1.14%)p86.82( 98.81%)d 0.04( 0.05%) 33. (0.00001) RY*(10) O 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 34. (0.00000) RY*(11) O 1 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*(12) O 1 s( 0.00%)p 1.00(100.00%) 36. (0.00000) RY*(13) O 1 s( 3.02%)p 1.54( 4.66%)d30.52( 92.32%) 37. (0.00000) RY*(14) O 1 s( 0.17%)p 3.04( 0.52%)d99.99( 99.32%) 38. (0.00000) RY*(15) O 1 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 39. (0.00000) RY*(16) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 40. (0.00000) RY*(17) O 1 s( 0.00%)p 1.00( 0.05%)d99.99( 99.95%) 41. (0.00000) RY*(18) O 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 42. (0.00000) RY*(19) O 1 s( 1.44%)p 0.73( 1.06%)d67.67( 97.50%) 43. (0.00000) RY*(20) O 1 s( 0.26%)p 0.77( 0.20%)d99.99( 99.54%) 44. (0.00001) RY*(21) O 1 s( 0.21%)p 0.83( 0.18%)d99.99( 99.61%) 45. (0.00000) RY*(22) O 1 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 46. (0.00353) RY*( 1) H 2 s( 88.38%)p 0.13( 11.62%) -0.0292 0.9397 0.0026 -0.0345 0.3391 0.0000 47. (0.00111) RY*( 2) H 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 48. (0.00095) RY*( 3) H 2 s( 4.96%)p19.16( 95.04%) -0.0068 -0.1431 0.1705 0.8479 0.4810 0.0000 49. (0.00006) RY*( 4) H 2 s( 75.27%)p 0.33( 24.73%) 50. (0.00001) RY*( 5) H 2 s( 31.55%)p 2.17( 68.45%) 51. (0.00161) RY*( 1) H 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 52. (0.00114) RY*( 2) H 3 s( 5.72%)p16.50( 94.28%) 0.0083 0.2389 0.0015 -0.1676 -0.9564 -0.0000 53. (0.00053) RY*( 3) H 3 s( 94.27%)p 0.06( 5.73%) -0.0026 0.9709 0.0008 0.0550 0.2329 0.0000 54. (0.00016) RY*( 4) H 3 s( 88.34%)p 0.13( 11.66%) -0.0116 -0.0057 0.9398 0.3364 -0.0590 0.0000 55. (0.00001) RY*( 5) H 3 s( 11.79%)p 7.48( 88.21%) 56. (0.00057) RY*( 1)Br 4 s( 13.17%)p 1.66( 21.81%)d 4.94( 65.02%) 0.0000 0.0000 -0.0000 -0.0040 0.3606 -0.0398 0.0005 0.0004 0.0001 -0.0000 0.0000 -0.0002 -0.1522 0.0035 -0.0026 0.0024 -0.0000 0.0000 -0.0000 -0.0170 -0.4054 0.1729 -0.0213 0.0025 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0239 0.0237 -0.0022 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.6838 -0.0630 -0.0034 -0.0000 -0.4203 -0.0288 -0.0020 57. (0.00025) RY*( 2)Br 4 s( 0.00%)p 1.00( 48.20%)d 1.07( 51.80%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0050 0.6885 0.0779 -0.0404 -0.0150 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0091 -0.0037 0.0003 -0.0000 0.7089 -0.1237 0.0098 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 58. (0.00009) RY*( 3)Br 4 s( 26.29%)p 2.57( 67.55%)d 0.23( 6.16%) 59. (0.00006) RY*( 4)Br 4 s( 2.58%)p16.77( 43.36%)d20.91( 54.06%) 60. (0.00000) RY*( 5)Br 4 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 61. (0.00000) RY*( 6)Br 4 s( 96.66%)p 0.02( 2.22%)d 0.01( 1.12%) 62. (0.00000) RY*( 7)Br 4 s( 0.70%)p99.99( 98.14%)d 1.64( 1.15%) 63. (0.00000) RY*( 8)Br 4 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 64. (0.00000) RY*( 9)Br 4 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 65. (0.00000) RY*(10)Br 4 s( 0.00%)p 1.00(100.00%) 66. (0.00000) RY*(11)Br 4 s( 22.48%)p 1.33( 29.96%)d 2.12( 47.56%) 67. (0.00000) RY*(12)Br 4 s( 25.16%)p 2.96( 74.47%)d 0.01( 0.37%) 68. (0.00000) RY*(13)Br 4 s( 2.62%)p37.16( 97.35%)d 0.01( 0.04%) 69. (0.00000) RY*(14)Br 4 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 70. (0.00000) RY*(15)Br 4 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 71. (0.00000) RY*(16)Br 4 s( 0.00%)p 1.00( 51.46%)d 0.94( 48.54%) 72. (0.00000) RY*(17)Br 4 s( 0.00%)p 1.00( 99.68%)d 0.00( 0.32%) 73. (0.00000) RY*(18)Br 4 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 74. (0.00000) RY*(19)Br 4 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 75. (0.00000) RY*(20)Br 4 s( 0.00%)p 1.00(100.00%) 76. (0.00000) RY*(21)Br 4 s( 2.39%)p20.15( 48.19%)d20.67( 49.42%) 77. (0.00000) RY*(22)Br 4 s( 0.10%)p14.70( 1.51%)d99.99( 98.39%) 78. (0.00000) RY*(23)Br 4 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 79. (0.00000) RY*(24)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 80. (0.00000) RY*(25)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 81. (0.00000) RY*(26)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 82. (0.00000) RY*(27)Br 4 s( 99.93%)p 0.00( 0.05%)d 0.00( 0.02%) 83. (0.00000) RY*(28)Br 4 s( 0.00%)p 1.00( 0.75%)d99.99( 99.25%) 84. (0.00000) RY*(29)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 85. (0.00000) RY*(30)Br 4 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 86. (0.00000) RY*(31)Br 4 s( 0.96%)p 4.99( 4.79%)d98.14( 94.25%) 87. (0.00000) RY*(32)Br 4 s( 0.02%)p 4.37( 0.11%)d99.99( 99.87%) 88. (0.00000) RY*(33)Br 4 s( 6.62%)p 1.16( 7.66%)d12.96( 85.72%) 89. (0.00000) RY*(34)Br 4 s( 0.31%)p 9.48( 2.92%)d99.99( 96.78%) 90. (0.00000) RY*(35)Br 4 s( 0.01%)p 1.00( 0.03%)d99.99( 99.96%) 91. (0.03733) BD*( 1) O 1 - H 2 ( 23.47%) 0.4844* O 1 s( 26.48%)p 2.77( 73.41%)d 0.00( 0.11%) -0.0000 0.5145 0.0091 -0.0035 -0.0001 0.2457 -0.0201 0.0073 -0.0012 -0.8203 0.0198 0.0072 -0.0005 -0.0000 -0.0000 -0.0000 -0.0000 0.0049 -0.0031 -0.0000 -0.0000 -0.0000 -0.0000 -0.0234 -0.0053 -0.0222 0.0009 ( 76.53%) -0.8748* H 2 s( 99.84%)p 0.00( 0.16%) 0.9990 0.0167 -0.0008 -0.0110 0.0388 -0.0000 92. (0.00030) BD*( 1) O 1 - H 3 ( 27.47%) 0.5241* O 1 s( 21.77%)p 3.59( 78.12%)d 0.01( 0.11%) -0.0001 0.4662 0.0194 0.0019 -0.0001 -0.8825 0.0371 -0.0004 0.0009 0.0270 -0.0179 0.0032 0.0010 -0.0000 -0.0000 -0.0000 -0.0000 0.0138 0.0006 -0.0000 -0.0000 -0.0000 -0.0000 0.0187 0.0079 -0.0223 0.0004 ( 72.53%) -0.8516* H 3 s( 99.88%)p 0.00( 0.12%) 0.9994 0.0001 0.0002 0.0343 0.0027 -0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) O 1 - H 2 90.0 283.1 90.0 286.3 3.1 -- -- -- 2. BD ( 1) O 1 - H 3 90.0 182.0 90.0 179.1 2.9 -- -- -- 18. LP ( 1) O 1 -- -- 90.0 54.9 -- -- -- -- 19. LP ( 2) O 1 -- -- 0.0 0.0 -- -- -- -- 20. LP ( 1)Br 4 -- -- 0.0 0.0 -- -- -- -- 22. LP ( 3)Br 4 -- -- 90.0 347.2 -- -- -- -- 23. LP ( 4)Br 4 -- -- 90.0 82.6 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol (Intermolecular threshold: 0.05 kcal/mol) E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) O 1 - H 2 / 53. RY*( 3) H 3 0.67 1.89 0.032 2. BD ( 1) O 1 - H 3 / 46. RY*( 1) H 2 1.13 2.33 0.046 3. CR ( 1) O 1 / 46. RY*( 1) H 2 1.50 20.50 0.157 3. CR ( 1) O 1 / 54. RY*( 4) H 3 0.82 20.41 0.116 18. LP ( 1) O 1 / 46. RY*( 1) H 2 0.92 2.25 0.040 18. LP ( 1) O 1 / 48. RY*( 3) H 2 0.67 2.33 0.035 18. LP ( 1) O 1 / 52. RY*( 2) H 3 1.09 2.34 0.045 19. LP ( 2) O 1 / 47. RY*( 2) H 2 1.43 1.97 0.047 19. LP ( 2) O 1 / 51. RY*( 1) H 3 2.10 1.93 0.057 from unit 1 to unit 2 1. BD ( 1) O 1 - H 2 / 56. RY*( 1)Br 4 0.20 1.25 0.014 18. LP ( 1) O 1 / 56. RY*( 1)Br 4 0.07 1.16 0.008 from unit 2 to unit 1 21. LP ( 2)Br 4 / 91. BD*( 1) O 1 - H 2 0.24 1.01 0.014 22. LP ( 3)Br 4 / 91. BD*( 1) O 1 - H 2 0.05 0.70 0.006 23. LP ( 4)Br 4 / 46. RY*( 1) H 2 0.12 1.84 0.014 23. LP ( 4)Br 4 / 48. RY*( 3) H 2 0.15 1.92 0.015 23. LP ( 4)Br 4 / 50. RY*( 5) H 2 0.22 1.98 0.019 23. LP ( 4)Br 4 / 91. BD*( 1) O 1 - H 2 10.69 0.67 0.076 within unit 2 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H2O) 1. BD ( 1) O 1 - H 2 1.99897 -0.57579 53(v),56(r) 2. BD ( 1) O 1 - H 3 1.99916 -0.56984 46(v) 3. CR ( 1) O 1 1.99983 -18.74241 46(v),54(v) 18. LP ( 1) O 1 1.99781 -0.49119 52(v),46(v),48(v),56(r) 19. LP ( 2) O 1 1.99706 -0.14837 51(v),47(v) 24. RY*( 1) O 1 0.00079 1.11103 25. RY*( 2) O 1 0.00007 0.71495 26. RY*( 3) O 1 0.00000 49.86597 27. RY*( 4) O 1 0.00000 0.97225 28. RY*( 5) O 1 0.00000 1.90888 29. RY*( 6) O 1 0.00000 4.56785 30. RY*( 7) O 1 0.00000 0.79370 31. RY*( 8) O 1 0.00000 1.86968 32. RY*( 9) O 1 0.00000 4.42452 33. RY*( 10) O 1 0.00001 0.60319 34. RY*( 11) O 1 0.00000 1.73997 35. RY*( 12) O 1 0.00000 4.24187 36. RY*( 13) O 1 0.00000 2.00067 37. RY*( 14) O 1 0.00000 6.99179 38. RY*( 15) O 1 0.00000 1.88406 39. RY*( 16) O 1 0.00000 6.85957 40. RY*( 17) O 1 0.00000 1.87271 41. RY*( 18) O 1 0.00000 6.85635 42. RY*( 19) O 1 0.00000 2.62920 43. RY*( 20) O 1 0.00000 7.20137 44. RY*( 21) O 1 0.00001 2.15804 45. RY*( 22) O 1 0.00000 6.98138 46. RY*( 1) H 2 0.00353 1.75551 47. RY*( 2) H 2 0.00111 1.82560 48. RY*( 3) H 2 0.00095 1.83422 49. RY*( 4) H 2 0.00006 2.25909 50. RY*( 5) H 2 0.00001 1.89841 51. RY*( 1) H 3 0.00161 1.78494 52. RY*( 2) H 3 0.00114 1.84645 53. RY*( 3) H 3 0.00053 1.31849 54. RY*( 4) H 3 0.00016 1.66781 55. RY*( 5) H 3 0.00001 2.63048 91. BD*( 1) O 1 - H 2 0.03733 0.59142 92. BD*( 1) O 1 - H 3 0.00030 0.60392 ------------------------------- Total Lewis 9.99283 ( 99.5256%) Valence non-Lewis 0.03763 ( 0.3748%) Rydberg non-Lewis 0.01001 ( 0.0997%) ------------------------------- Total unit 1 10.04046 (100.0000%) Charge unit 1 -0.04046 Molecular unit 2 (Br) 4. CR ( 1)Br 4 2.00000 -480.51820 5. CR ( 2)Br 4 2.00000 -62.78955 6. CR ( 3)Br 4 2.00000 -9.83528 7. CR ( 4)Br 4 2.00000 -49.62123 8. CR ( 5)Br 4 2.00000 -12.63121 9. CR ( 6)Br 4 2.00000 -49.62158 10. CR ( 7)Br 4 2.00000 -12.63192 11. CR ( 8)Br 4 2.00000 -49.62116 12. CR ( 9)Br 4 2.00000 -12.63109 13. CR ( 10)Br 4 1.99999 -2.35058 14. CR ( 11)Br 4 2.00000 -2.34979 15. CR ( 12)Br 4 2.00000 -2.35046 16. CR ( 13)Br 4 1.99998 -2.35060 17. CR ( 14)Br 4 1.99999 -2.34998 20. LP ( 1)Br 4 1.99996 -0.05245 21. LP ( 2)Br 4 1.99994 -0.42287 91(r) 22. LP ( 3)Br 4 1.99980 -0.10359 91(r) 23. LP ( 4)Br 4 1.95890 -0.08202 91(r),50(r),48(r),46(r) 56. RY*( 1)Br 4 0.00057 0.67230 57. RY*( 2)Br 4 0.00025 0.45955 58. RY*( 3)Br 4 0.00009 0.79661 59. RY*( 4)Br 4 0.00006 0.62672 60. RY*( 5)Br 4 0.00000 961.28913 61. RY*( 6)Br 4 0.00000 0.66251 62. RY*( 7)Br 4 0.00000 0.66881 63. RY*( 8)Br 4 0.00000 3.51297 64. RY*( 9)Br 4 0.00000 13.75199 65. RY*( 10)Br 4 0.00000 282.69221 66. RY*( 11)Br 4 0.00000 0.44618 67. RY*( 12)Br 4 0.00000 0.60417 68. RY*( 13)Br 4 0.00000 3.53455 69. RY*( 14)Br 4 0.00000 13.73622 70. RY*( 15)Br 4 0.00000 282.69744 71. RY*( 16)Br 4 0.00000 0.36768 72. RY*( 17)Br 4 0.00000 0.67165 73. RY*( 18)Br 4 0.00000 3.51386 74. RY*( 19)Br 4 0.00000 13.75520 75. RY*( 20)Br 4 0.00000 282.69208 76. RY*( 21)Br 4 0.00000 0.39274 77. RY*( 22)Br 4 0.00000 2.52671 78. RY*( 23)Br 4 0.00000 5.89508 79. RY*( 24)Br 4 0.00000 0.55393 80. RY*( 25)Br 4 0.00000 2.58886 81. RY*( 26)Br 4 0.00000 5.89982 82. RY*( 27)Br 4 0.00000 17.24909 83. RY*( 28)Br 4 0.00000 2.54547 84. RY*( 29)Br 4 0.00000 5.89412 85. RY*( 30)Br 4 0.00000 96.89943 86. RY*( 31)Br 4 0.00000 2.49169 87. RY*( 32)Br 4 0.00000 5.91656 88. RY*( 33)Br 4 0.00000 0.54222 89. RY*( 34)Br 4 0.00000 2.50444 90. RY*( 35)Br 4 0.00000 5.90408 ------------------------------- Total Lewis 35.95856 ( 99.9973%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00097 ( 0.0027%) ------------------------------- Total unit 2 35.95953 (100.0000%) Charge unit 2 -0.95953 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-0\SP\RB3LYP\6-311+G(2d,p)\Br1H2O1(1-)\ESSELMAN\25-J ul-2026\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Empiri calDispersion=GD3BJ\\H2OBr(-1) bromide water dimer Cs\\-1,1\O\H,1,0.98 5645569\H,1,0.962708224,2,101.097782\Br,2,2.371934155,1,161.4376305,3, 0.,0\\Version=ES64L-G16RevC.01\State=1-A'\HF=-2650.7148554\RMSD=9.969e -09\Dipole=0.4526162,0.,-0.2446295\Quadrupole=2.4233904,2.2150144,-4.6 384048,0.,-4.8374919,0.\PG=CS [SG(Br1H2O1)]\\@ The archive entry for this job was punched. THE DIFFERENCE BETWEEN A NOOSE AND A HALO IS ONLY 12 INCHES. Job cpu time: 0 days 0 hours 1 minutes 15.5 seconds. Elapsed time: 0 days 0 hours 0 minutes 5.1 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Sat Jul 25 11:12:35 2026.