Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/373184/Gau-434402.inp" -scrdir="/scratch/webmo-1704971/373184/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 434404. 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). 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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 2-Apr-2026 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) SCRF=(PCM,Solvent =Water) ---------------------------------------------------------------------- 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=1,70=2201,72=1,74=-5/1,2,3; 4//1; 5/5=2,38=5,53=1/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ----------------------------------------- H2OBr(+1) protonated hypobromous acid H2O ----------------------------------------- Symbolic Z-matrix: Charge = 1 Multiplicity = 1 O H 1 B1 H 1 B2 2 A1 Br 1 B3 2 A2 3 D1 0 Variables: B1 0.9829 B2 0.9829 B3 1.91176 A1 108.38225 A2 109.32712 D1 119.08689 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 0.982904 3 1 0 0.932750 0.000000 -0.309964 4 35 0 -0.877000 -1.576506 -0.632719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 O 0.000000 2 H 0.982904 0.000000 3 H 0.982904 1.594218 0.000000 4 Br 1.911762 2.421722 2.421722 0.000000 Stoichiometry BrH2O(1+) Framework group CS[SG(BrO),X(H2)] Deg. of freedom 4 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 8 0 -0.021077 1.472468 -0.000000 2 1 0 0.453155 1.797771 0.797109 3 1 0 0.453155 1.797771 -0.797109 4 35 0 -0.021077 -0.439294 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 303.2272551 8.9783860 8.8379002 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 68 symmetry adapted cartesian basis functions of A' symmetry. There are 30 symmetry adapted cartesian basis functions of A" symmetry. There are 62 symmetry adapted basis functions of A' symmetry. There are 30 symmetry adapted basis functions of A" symmetry. 92 basis functions, 158 primitive gaussians, 98 cartesian basis functions 22 alpha electrons 22 beta electrons nuclear repulsion energy 101.7461464445 Hartrees. NAtoms= 4 NActive= 4 NUniq= 3 SFac= 1.78D+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. ------------------------------------------------------------------------------ Polarizable Continuum Model (PCM) ================================= Model : PCM. Atomic radii : UFF (Universal Force Field). Polarization charges : Total charges. Charge compensation : None. Solution method : On-the-fly selection. Cavity type : Scaled VdW (van der Waals Surface) (Alpha=1.100). Cavity algorithm : GePol (No added spheres) Default sphere list used, NSphG= 4. Lebedev-Laikov grids with approx. 5.0 points / Ang**2. Smoothing algorithm: York/Karplus (Gamma=1.0000). Polarization charges: spherical gaussians, with point-specific exponents (IZeta= 3). Self-potential: point-specific (ISelfS= 7). Self-field : sphere-specific E.n sum rule (ISelfD= 2). Solvent : Water, Eps= 78.355300 Eps(inf)= 1.777849 ------------------------------------------------------------------------------ Spheres list: ISph on Nord Re0 Alpha Xe Ye Ze 1 O 1 1.7500 1.100 -0.021077 1.472468 -0.000000 2 H 2 1.4430 1.100 0.453155 1.797771 0.797109 3 H 3 1.4430 1.100 0.453155 1.797771 -0.797109 4 Br 4 2.0945 1.100 -0.021077 -0.439294 0.000000 ------------------------------------------------------------------------------ One-electron integrals computed using PRISM. NBasis= 92 RedAO= T EigKep= 2.35D-03 NBF= 62 30 NBsUse= 92 1.00D-06 EigRej= -1.00D+00 NBFU= 62 30 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') 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') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=13818701. 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. Inv3: Mode=1 IEnd= 1213488. Iteration 1 A*A^-1 deviation from unit magnitude is 2.55D-15 for 193. Iteration 1 A*A^-1 deviation from orthogonality is 2.75D-15 for 220 50. Iteration 1 A^-1*A deviation from unit magnitude is 2.55D-15 for 86. Iteration 1 A^-1*A deviation from orthogonality is 1.05D-15 for 572 187. Error on total polarization charges = 0.00590 SCF Done: E(RB3LYP) = -2650.31755716 A.U. after 11 cycles NFock= 11 Conv=0.42D-08 -V/T= 2.0012 ********************************************************************** 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') 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') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -482.93907 -62.59104 -56.41448 -56.40549 -56.40538 Alpha occ. eigenvalues -- -19.34148 -8.80833 -6.64948 -6.62134 -6.62094 Alpha occ. eigenvalues -- -2.75712 -2.74970 -2.74937 -2.72716 -2.72716 Alpha occ. eigenvalues -- -1.21016 -0.86138 -0.70598 -0.60800 -0.52782 Alpha occ. eigenvalues -- -0.37423 -0.36434 Alpha virt. eigenvalues -- -0.21100 -0.03144 0.02771 0.02858 0.04642 Alpha virt. eigenvalues -- 0.07546 0.09110 0.13253 0.14368 0.14714 Alpha virt. eigenvalues -- 0.21523 0.24916 0.27222 0.30932 0.31979 Alpha virt. eigenvalues -- 0.33764 0.37271 0.37831 0.42052 0.42185 Alpha virt. eigenvalues -- 0.46899 0.70368 0.84621 0.85094 0.90694 Alpha virt. eigenvalues -- 1.07906 1.15177 1.26866 1.46632 1.52034 Alpha virt. eigenvalues -- 1.52221 1.58383 1.71504 1.72541 1.75687 Alpha virt. eigenvalues -- 1.75775 1.82896 1.83927 1.88178 1.97767 Alpha virt. eigenvalues -- 2.02630 2.09896 2.25733 2.41280 2.42045 Alpha virt. eigenvalues -- 2.74539 2.81389 4.77647 5.14622 5.60414 Alpha virt. eigenvalues -- 6.08562 6.08941 6.09908 6.10808 6.14552 Alpha virt. eigenvalues -- 6.43507 6.65471 6.67458 6.72774 6.92847 Alpha virt. eigenvalues -- 7.03992 7.44534 7.45433 7.54034 47.79513 Alpha virt. eigenvalues -- 49.68586 289.63317 289.63991 289.756481020.58103 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -482.93907 -62.59104 -56.41448 -56.40549 -56.40538 1 1 O 1S 0.00000 0.00000 -0.00000 0.00000 -0.00000 2 2S -0.00000 -0.00001 -0.00000 0.00000 0.00000 3 2PX 0.00000 0.00000 -0.00001 0.00000 -0.00001 4 2PY 0.00000 0.00001 0.00001 0.00000 -0.00000 5 2PZ 0.00000 0.00000 0.00000 -0.00001 0.00000 6 3S 0.00000 0.00004 -0.00014 0.00000 -0.00003 7 3PX -0.00000 -0.00001 0.00003 0.00000 0.00001 8 3PY -0.00000 -0.00005 -0.00003 0.00000 0.00001 9 3PZ 0.00000 0.00000 0.00000 0.00003 0.00000 10 4S 0.00000 0.00007 0.00083 0.00000 0.00020 11 4PX 0.00001 0.00009 0.00021 0.00000 0.00011 12 4PY 0.00000 0.00001 -0.00043 0.00000 0.00002 13 4PZ 0.00000 0.00000 0.00000 0.00025 0.00000 14 5S 0.00013 0.00192 -0.00022 0.00000 -0.00036 15 5PX 0.00002 0.00026 -0.00003 0.00000 -0.00016 16 5PY -0.00004 -0.00055 0.00019 0.00000 -0.00007 17 5PZ 0.00000 0.00000 0.00000 -0.00028 0.00000 18 6D 0 -0.00000 -0.00002 -0.00002 0.00000 -0.00000 19 6D+1 0.00000 0.00000 0.00000 -0.00001 0.00000 20 6D-1 0.00000 0.00000 0.00000 0.00001 0.00000 21 6D+2 -0.00000 -0.00003 -0.00001 0.00000 -0.00000 22 6D-2 -0.00000 -0.00001 0.00000 0.00000 0.00001 23 7D 0 0.00000 0.00006 0.00003 0.00000 0.00003 24 7D+1 0.00000 0.00000 0.00000 0.00008 0.00000 25 7D-1 0.00000 0.00000 0.00000 -0.00004 0.00000 26 7D+2 0.00000 0.00007 -0.00009 0.00000 0.00002 27 7D-2 0.00000 0.00003 0.00002 0.00000 -0.00005 28 2 H 1S -0.00000 -0.00003 -0.00000 -0.00000 0.00001 29 2S -0.00000 -0.00007 -0.00033 -0.00023 -0.00015 30 3S -0.00003 -0.00047 0.00011 0.00030 0.00025 31 4PX -0.00000 -0.00001 0.00002 0.00002 0.00000 32 4PY -0.00000 -0.00001 0.00009 0.00005 0.00003 33 4PZ 0.00000 0.00002 0.00006 0.00003 0.00002 34 3 H 1S -0.00000 -0.00003 -0.00000 0.00000 0.00001 35 2S -0.00000 -0.00007 -0.00033 0.00023 -0.00015 36 3S -0.00003 -0.00047 0.00011 -0.00030 0.00025 37 4PX -0.00000 -0.00001 0.00002 -0.00002 0.00000 38 4PY -0.00000 -0.00001 0.00009 -0.00005 0.00003 39 4PZ -0.00000 -0.00002 -0.00006 0.00003 -0.00002 40 4 Br 1S 0.38999 -0.12879 0.00015 0.00000 0.00000 41 2S 0.67428 -0.37674 0.00044 0.00000 0.00000 42 3S 0.00883 0.62886 -0.00077 0.00000 -0.00000 43 4S -0.00232 0.49838 -0.00056 0.00000 -0.00000 44 5S 0.00115 0.04767 -0.00007 0.00000 -0.00000 45 6S -0.00057 -0.00977 0.00005 0.00000 0.00000 46 7S 0.00022 0.00314 0.00010 0.00000 0.00000 47 8S -0.00017 -0.00249 -0.00031 0.00000 -0.00000 48 9S -0.00000 -0.00002 0.00011 0.00000 -0.00003 49 9PX -0.00000 -0.00000 -0.00001 0.00000 -0.00030 50 9PY 0.00000 0.00004 -0.00031 0.00000 -0.00001 51 9PZ 0.00000 0.00000 0.00000 -0.00030 0.00000 52 10PX 0.00000 0.00000 0.00234 0.00000 0.12676 53 10PY 0.00001 0.00014 0.12674 0.00000 -0.00234 54 10PZ 0.00000 0.00000 0.00000 0.12678 0.00000 55 11PX 0.00000 0.00003 0.01704 0.00000 0.92370 56 11PY 0.00000 0.00106 0.92364 0.00000 -0.01704 57 11PZ 0.00000 0.00000 0.00000 0.92385 0.00000 58 12PX -0.00000 0.00000 0.00060 0.00000 0.03197 59 12PY -0.00000 0.00010 0.03217 0.00000 -0.00059 60 12PZ 0.00000 0.00000 0.00000 0.03198 0.00000 61 13PX 0.00000 0.00000 -0.00029 0.00000 -0.01457 62 13PY 0.00001 -0.00001 -0.01496 0.00000 0.00026 63 13PZ 0.00000 0.00000 0.00000 -0.01458 0.00000 64 14PX -0.00000 -0.00001 0.00019 0.00000 0.00890 65 14PY -0.00001 -0.00009 0.00946 0.00000 -0.00015 66 14PZ 0.00000 0.00000 0.00000 0.00893 0.00000 67 15PX 0.00000 0.00001 -0.00008 0.00000 -0.00297 68 15PY 0.00002 0.00025 -0.00352 0.00000 0.00004 69 15PZ 0.00000 0.00000 0.00000 -0.00300 0.00000 70 16PX -0.00000 -0.00006 0.00002 0.00000 0.00111 71 16PY -0.00006 -0.00089 0.00110 0.00000 -0.00002 72 16PZ 0.00000 0.00000 0.00000 0.00113 0.00000 73 17D 0 -0.00000 -0.00008 -0.00005 0.00000 -0.00000 74 17D+1 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0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 92 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 16PY 0.00683 72 16PZ 0.00000 0.21804 73 17D 0 0.00000 0.00000 1.31625 74 17D+1 0.00000 0.00000 0.00000 1.31730 75 17D-1 0.00000 0.00000 0.00000 -0.00000 1.31318 76 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 77 17D-2 0.00000 0.00000 -0.00000 0.00000 0.00000 78 18D 0 0.00000 0.00000 0.21628 0.00000 0.00000 79 18D+1 0.00000 0.00000 0.00000 0.21557 -0.00000 80 18D-1 0.00000 0.00000 0.00000 -0.00000 0.21688 81 18D+2 0.00000 0.00000 -0.00000 0.00000 0.00000 82 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 83 19D 0 0.00000 0.00000 0.01889 0.00000 0.00000 84 19D+1 0.00000 0.00000 0.00000 0.01930 0.00000 85 19D-1 0.00000 0.00000 0.00000 0.00000 0.01889 86 19D+2 0.00000 0.00000 0.00000 0.00000 0.00000 87 19D-2 0.00000 0.00000 -0.00000 0.00000 0.00000 88 20D 0 0.00000 0.00000 0.00102 0.00000 0.00000 89 20D+1 0.00000 0.00000 0.00000 0.00098 -0.00000 90 20D-1 0.00000 0.00000 0.00000 -0.00000 0.00106 91 20D+2 0.00000 0.00000 -0.00000 0.00000 0.00000 92 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 76 77 78 79 80 76 17D+2 1.31424 77 17D-2 -0.00000 1.31353 78 18D 0 -0.00000 0.00000 0.15796 79 18D+1 0.00000 0.00000 0.00000 0.15671 80 18D-1 0.00000 0.00000 0.00000 -0.00000 0.15914 81 18D+2 0.21776 -0.00000 -0.00000 0.00000 0.00000 82 18D-2 0.00000 0.21692 0.00000 0.00000 0.00000 83 19D 0 0.00000 -0.00000 0.02137 0.00000 0.00000 84 19D+1 0.00000 0.00000 0.00000 0.02201 0.00000 85 19D-1 0.00000 0.00000 0.00000 0.00000 0.02168 86 19D+2 0.01799 0.00000 0.00000 0.00000 0.00000 87 19D-2 0.00000 0.01882 -0.00000 0.00000 0.00000 88 20D 0 -0.00000 0.00000 0.00233 0.00000 0.00000 89 20D+1 0.00000 0.00000 0.00000 0.00225 -0.00000 90 20D-1 0.00000 0.00000 0.00000 -0.00000 0.00242 91 20D+2 0.00108 0.00000 -0.00000 0.00000 0.00000 92 20D-2 -0.00000 0.00105 0.00000 0.00000 0.00000 81 82 83 84 85 81 18D+2 0.16053 82 18D-2 0.00000 0.15918 83 19D 0 0.00000 -0.00000 0.00485 84 19D+1 0.00000 0.00000 0.00000 0.00395 85 19D-1 0.00000 0.00000 0.00000 0.00000 0.00416 86 19D+2 0.02002 0.00000 -0.00000 0.00000 0.00000 87 19D-2 -0.00000 0.02153 -0.00000 0.00000 0.00000 88 20D 0 -0.00000 0.00000 0.00079 0.00000 0.00000 89 20D+1 0.00000 0.00000 0.00000 0.00067 0.00000 90 20D-1 0.00000 0.00000 0.00000 -0.00000 0.00098 91 20D+2 0.00245 -0.00000 -0.00000 0.00000 0.00000 92 20D-2 0.00000 0.00238 0.00000 0.00000 0.00000 86 87 88 89 90 86 19D+2 0.00658 87 19D-2 -0.00000 0.00446 88 20D 0 -0.00000 0.00000 0.00067 89 20D+1 0.00000 0.00000 0.00000 0.00056 90 20D-1 0.00000 0.00000 0.00000 0.00000 0.00166 91 20D+2 0.00108 0.00000 -0.00000 0.00000 0.00000 92 20D-2 0.00000 0.00115 0.00000 0.00000 0.00000 91 92 91 20D+2 0.00097 92 20D-2 0.00000 0.00205 Gross orbital populations: 1 1 1 O 1S 1.08390 2 2S 0.90924 3 2PX 0.38486 4 2PY 0.28547 5 2PZ 0.30554 6 3S 1.00567 7 3PX 0.78110 8 3PY 0.61740 9 3PZ 0.65831 10 4S 0.79144 11 4PX 0.57631 12 4PY 0.51933 13 4PZ 0.42567 14 5S -0.08965 15 5PX 0.02558 16 5PY -0.01088 17 5PZ -0.02811 18 6D 0 0.00020 19 6D+1 0.00094 20 6D-1 0.00032 21 6D+2 0.00020 22 6D-2 0.00026 23 7D 0 0.00183 24 7D+1 0.00739 25 7D-1 0.00356 26 7D+2 0.00688 27 7D-2 0.00517 28 2 H 1S 0.24244 29 2S 0.27416 30 3S 0.01928 31 4PX 0.01751 32 4PY 0.01131 33 4PZ 0.02726 34 3 H 1S 0.24244 35 2S 0.27416 36 3S 0.01928 37 4PX 0.01751 38 4PY 0.01131 39 4PZ 0.02726 40 4 Br 1S 0.74788 41 2S 1.21088 42 3S 1.19036 43 4S 0.79234 44 5S 1.01626 45 6S 1.00828 46 7S 1.39452 47 8S 0.63675 48 9S 0.01173 49 9PX 0.00607 50 9PY 0.00834 51 9PZ 0.00546 52 10PX 0.15866 53 10PY 0.15746 54 10PZ 0.15865 55 11PX 1.83182 56 11PY 1.83241 57 11PZ 1.83183 58 12PX 1.61847 59 12PY 1.57123 60 12PZ 1.61809 61 13PX 0.34901 62 13PY 0.39411 63 13PZ 0.34940 64 14PX 0.36148 65 14PY 0.14564 66 14PZ 0.35947 67 15PX 1.15450 68 15PY 0.34680 69 15PZ 1.15020 70 16PX 0.52158 71 16PY 0.04577 72 16PZ 0.52593 73 17D 0 1.55237 74 17D+1 1.55314 75 17D-1 1.54998 76 17D+2 1.55090 77 17D-2 1.55026 78 18D 0 0.39754 79 18D+1 0.39652 80 18D-1 0.39995 81 18D+2 0.39963 82 18D-2 0.39971 83 19D 0 0.04770 84 19D+1 0.04593 85 19D-1 0.04625 86 19D+2 0.05105 87 19D-2 0.04705 88 20D 0 0.00566 89 20D+1 0.00449 90 20D-1 0.01259 91 20D+2 0.00848 92 20D-2 0.01756 Condensed to atoms (all electrons): 1 2 3 4 1 O 7.545805 0.328870 0.328870 0.064374 2 H 0.328870 0.290004 -0.018487 -0.008421 3 H 0.328870 -0.018487 0.290004 -0.008421 4 Br 0.064374 -0.008421 -0.008421 34.500615 Mulliken charges: 1 1 O -0.267921 2 H 0.408034 3 H 0.408034 4 Br 0.451853 Sum of Mulliken charges = 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 O 0.548147 4 Br 0.451853 Electronic spatial extent (au): = 152.8071 Charge= 1.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.0298 Y= 4.8214 Z= -0.0000 Tot= 5.2312 Quadrupole moment (field-independent basis, Debye-Ang): XX= -22.6209 YY= -8.0806 ZZ= -19.8583 XY= 4.1923 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.7676 YY= 8.7727 ZZ= -3.0051 XY= 4.1923 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.9688 YYY= 13.4877 ZZZ= -0.0000 XYY= 7.6180 XXY= 0.6075 XXZ= 0.0000 XZZ= 1.7726 YZZ= 5.3870 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -25.0937 YYYY= -68.1270 ZZZZ= -23.3061 XXXY= -0.4002 XXXZ= 0.0000 YYYX= 13.0191 YYYZ= 0.0000 ZZZX= -0.0000 ZZZY= -0.0000 XXYY= -20.7765 XXZZ= -7.7111 YYZZ= -12.2381 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 2.5335 N-N= 1.017461464445D+02 E-N=-6.523514566138D+03 KE= 2.647168264921D+03 Symmetry A' KE= 2.266295793520D+03 Symmetry A" KE= 3.808724714009D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -482.939068 595.074627 2 O -62.591038 116.678283 3 O -56.414483 116.510163 4 O -56.405489 116.524551 5 O -56.405378 116.524757 6 O -19.341482 29.131526 7 O -8.808330 28.033397 8 O -6.649480 25.933206 9 O -6.621339 26.002125 10 O -6.620941 26.003200 11 O -2.757120 21.474106 12 O -2.749704 21.497070 13 O -2.749368 21.498888 14 O -2.727160 21.546378 15 O -2.727159 21.546561 16 O -1.210159 2.761625 17 O -0.861379 3.855819 18 O -0.705983 1.976232 19 O -0.607995 2.681551 20 O -0.527820 2.484917 21 O -0.374232 2.889880 22 O -0.364337 2.955269 23 V -0.210998 3.368547 24 V -0.031441 0.913081 25 V 0.027714 0.671876 26 V 0.028575 0.575117 27 V 0.046419 0.324257 28 V 0.075460 0.807620 29 V 0.091097 0.606034 30 V 0.132527 0.619212 31 V 0.143675 0.652553 32 V 0.147137 0.643306 33 V 0.215226 0.875934 34 V 0.249160 1.619488 35 V 0.272220 1.553829 36 V 0.309316 1.552868 37 V 0.319788 1.512184 38 V 0.337636 2.005303 39 V 0.372712 1.822528 40 V 0.378308 1.931284 41 V 0.420518 1.549354 42 V 0.421850 2.103789 43 V 0.468985 1.574760 44 V 0.703676 3.198304 45 V 0.846211 2.336244 46 V 0.850944 2.213111 47 V 0.906944 2.671675 48 V 1.079062 2.246486 49 V 1.151767 2.323331 50 V 1.268665 3.068450 51 V 1.466322 4.399553 52 V 1.520344 3.383089 53 V 1.522209 2.537396 54 V 1.583825 2.959459 55 V 1.715038 6.122842 56 V 1.725411 5.801596 57 V 1.756865 6.092135 58 V 1.757754 6.167182 59 V 1.828960 5.129827 60 V 1.839266 5.644065 61 V 1.881777 6.604919 62 V 1.977672 5.001374 63 V 2.026295 4.881387 64 V 2.098956 5.482600 65 V 2.257331 3.967728 66 V 2.412799 4.433406 67 V 2.420449 3.726584 68 V 2.745394 4.451639 69 V 2.813886 5.136848 70 V 4.776469 11.824078 71 V 5.146218 11.994095 72 V 5.604143 12.192068 73 V 6.085618 20.468819 74 V 6.089412 20.443502 75 V 6.099079 20.452998 76 V 6.108075 20.394217 77 V 6.145516 19.610935 78 V 6.435072 27.187379 79 V 6.654714 10.374155 80 V 6.674583 10.481097 81 V 6.727743 10.421609 82 V 6.928473 10.656390 83 V 7.039916 15.351717 84 V 7.445343 30.913498 85 V 7.454333 30.827278 86 V 7.540336 30.409244 87 V 47.795129 178.383031 88 V 49.685861 123.733378 89 V 289.633166 757.804838 90 V 289.639908 757.810455 91 V 289.756476 757.916749 92 V 1020.581032 2598.471588 Total kinetic energy from orbitals= 2.647168264921D+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) protonated hypobromous acid H2O Storage needed: 26084 in NPA, 34201 in NBO ( 104857488 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) 1.99974 -19.15766 2 O 1 S Val( 2S) 1.72369 -1.14010 3 O 1 S Ryd( 4S) 0.00148 1.01933 4 O 1 S Ryd( 3S) 0.00008 0.87819 5 O 1 S Ryd( 5S) 0.00000 49.54391 6 O 1 px Val( 2p) 1.86372 -0.49800 7 O 1 px Ryd( 4p) 0.00034 0.86937 8 O 1 px Ryd( 3p) 0.00105 0.19875 9 O 1 px Ryd( 5p) 0.00004 4.90281 10 O 1 py Val( 2p) 1.50401 -0.50565 11 O 1 py Ryd( 4p) 0.00073 0.92185 12 O 1 py Ryd( 3p) 0.00059 0.24426 13 O 1 py Ryd( 5p) 0.00001 4.82680 14 O 1 pz Val( 2p) 1.58043 -0.49679 15 O 1 pz Ryd( 4p) 0.00129 0.81274 16 O 1 pz Ryd( 3p) 0.00011 0.28866 17 O 1 pz Ryd( 5p) 0.00000 5.24164 18 O 1 dxy Ryd( 3d) 0.00193 1.60545 19 O 1 dxy Ryd( 4d) 0.00001 6.60526 20 O 1 dxz Ryd( 3d) 0.00188 2.13019 21 O 1 dxz Ryd( 4d) 0.00007 6.80458 22 O 1 dyz Ryd( 3d) 0.00052 1.77503 23 O 1 dyz Ryd( 4d) 0.00006 6.66378 24 O 1 dx2y2 Ryd( 3d) 0.00310 1.64132 25 O 1 dx2y2 Ryd( 4d) 0.00004 6.69516 26 O 1 dz2 Ryd( 3d) 0.00082 1.85811 27 O 1 dz2 Ryd( 4d) 0.00001 6.73271 28 H 2 S Val( 1S) 0.41368 0.03374 29 H 2 S Ryd( 3S) 0.00101 1.43310 30 H 2 S Ryd( 2S) 0.00018 1.01742 31 H 2 px Ryd( 2p) 0.00082 1.78227 32 H 2 py Ryd( 2p) 0.00045 1.71505 33 H 2 pz Ryd( 2p) 0.00062 2.28623 34 H 3 S Val( 1S) 0.41368 0.03374 35 H 3 S Ryd( 3S) 0.00101 1.43310 36 H 3 S Ryd( 2S) 0.00018 1.01742 37 H 3 px Ryd( 2p) 0.00082 1.78227 38 H 3 py Ryd( 2p) 0.00045 1.71505 39 H 3 pz Ryd( 2p) 0.00062 2.28623 40 Br 4 S Cor( 1S) 2.00000 -481.90709 41 Br 4 S Cor( 2S) 2.00000 -61.30902 42 Br 4 S Cor( 3S) 1.99996 -11.01610 43 Br 4 S Val( 4S) 1.96243 -0.92500 44 Br 4 S Ryd( 6S) 0.00083 0.65553 45 Br 4 S Ryd( 5S) 0.00005 0.20509 46 Br 4 S Ryd( 7S) 0.00001 12.75365 47 Br 4 S Ryd( 8S) 0.00000 93.12991 48 Br 4 S Ryd( 9S) 0.00000 968.61908 49 Br 4 px Cor( 2p) 2.00000 -56.40447 50 Br 4 px Cor( 3p) 2.00000 -6.62084 51 Br 4 px Val( 4p) 1.99702 -0.37465 52 Br 4 px Ryd( 5p) 0.00034 0.32878 53 Br 4 px Ryd( 6p) 0.00005 0.56731 54 Br 4 px Ryd( 7p) 0.00000 1.93759 55 Br 4 px Ryd( 8p) 0.00000 11.92826 56 Br 4 px Ryd( 9p) 0.00000 284.66512 57 Br 4 py Cor( 2p) 2.00000 -56.41348 58 Br 4 py Cor( 3p) 1.99999 -6.64741 59 Br 4 py Val( 4p) 0.51455 -0.32034 60 Br 4 py Ryd( 5p) 0.00349 0.42811 61 Br 4 py Ryd( 6p) 0.00005 0.60807 62 Br 4 py Ryd( 7p) 0.00004 2.11326 63 Br 4 py Ryd( 8p) 0.00000 11.95417 64 Br 4 py Ryd( 9p) 0.00000 284.66322 65 Br 4 pz Cor( 2p) 2.00000 -56.40458 66 Br 4 pz Cor( 3p) 1.99999 -6.62122 67 Br 4 pz Val( 4p) 1.99303 -0.37659 68 Br 4 pz Ryd( 5p) 0.00021 0.32957 69 Br 4 pz Ryd( 6p) 0.00003 0.56980 70 Br 4 pz Ryd( 7p) 0.00000 1.94461 71 Br 4 pz Ryd( 8p) 0.00000 11.92974 72 Br 4 pz Ryd( 9p) 0.00000 284.66505 73 Br 4 dxy Cor( 3d) 1.99998 -2.74931 74 Br 4 dxy Ryd( 4d) 0.00237 0.50565 75 Br 4 dxy Ryd( 5d) 0.00006 1.65439 76 Br 4 dxy Ryd( 6d) 0.00000 6.07759 77 Br 4 dxz Cor( 3d) 1.99999 -2.72716 78 Br 4 dxz Ryd( 4d) 0.00004 0.42946 79 Br 4 dxz Ryd( 5d) 0.00002 1.57291 80 Br 4 dxz Ryd( 6d) 0.00000 6.07983 81 Br 4 dyz Cor( 3d) 1.99997 -2.74962 82 Br 4 dyz Ryd( 4d) 0.00146 0.53384 83 Br 4 dyz Ryd( 5d) 0.00002 1.65738 84 Br 4 dyz Ryd( 6d) 0.00000 6.08149 85 Br 4 dx2y2 Cor( 3d) 1.99987 -2.74898 86 Br 4 dx2y2 Ryd( 4d) 0.00363 0.69822 87 Br 4 dx2y2 Ryd( 5d) 0.00011 1.68257 88 Br 4 dx2y2 Ryd( 6d) 0.00000 6.13837 89 Br 4 dz2 Cor( 3d) 1.99995 -2.73462 90 Br 4 dz2 Ryd( 4d) 0.00112 0.51437 91 Br 4 dz2 Ryd( 5d) 0.00007 1.59704 92 Br 4 dz2 Ryd( 6d) 0.00000 6.09495 WARNING: Population inversion found on atom O 1 Population inversion found on atom H 2 Population inversion found on atom H 3 Population inversion found on atom Br 4 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- O 1 -0.68573 1.99974 6.67185 0.01415 8.68573 H 2 0.58324 0.00000 0.41368 0.00308 0.41676 H 3 0.58324 0.00000 0.41368 0.00308 0.41676 Br 4 0.51925 27.99970 6.46703 0.01402 34.48075 ======================================================================= * Total * 1.00000 29.99944 13.96624 0.03432 44.00000 Natural Population -------------------------------------------------------- Core 29.99944 ( 99.9981% of 30) Valence 13.96624 ( 99.7589% of 14) Natural Minimal Basis 43.96568 ( 99.9220% of 44) Natural Rydberg Basis 0.03432 ( 0.0780% of 44) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- O 1 [core]2S( 1.72)2p( 4.95)3d( 0.01) H 2 1S( 0.41) H 3 1S( 0.41) Br 4 [core]4S( 1.96)4p( 4.50)4d( 0.01) 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 43.98039 0.01961 15 3 0 4 0 0 0.01 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 29.99944 ( 99.998% of 30) Valence Lewis 13.98095 ( 99.864% of 14) ================== ============================ Total Lewis 43.98039 ( 99.955% of 44) ----------------------------------------------------- Valence non-Lewis 0.00893 ( 0.020% of 44) Rydberg non-Lewis 0.01068 ( 0.024% of 44) ================== ============================ Total non-Lewis 0.01961 ( 0.045% of 44) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99804) BD ( 1) O 1 - H 2 ( 79.41%) 0.8911* O 1 s( 27.00%)p 2.70( 72.91%)d 0.00( 0.09%) -0.0000 0.5195 0.0113 0.0006 -0.0002 0.4008 -0.0004 0.0039 -0.0027 0.2628 -0.0019 -0.0063 -0.0011 0.7065 -0.0140 -0.0054 0.0001 0.0124 0.0003 0.0243 0.0045 0.0005 0.0043 0.0103 0.0006 0.0075 0.0012 ( 20.59%) 0.4538* H 2 s( 99.83%)p 0.00( 0.17%) 0.9992 -0.0025 0.0009 -0.0167 -0.0174 -0.0328 2. (1.99804) BD ( 1) O 1 - H 3 ( 79.41%) 0.8911* O 1 s( 27.00%)p 2.70( 72.91%)d 0.00( 0.09%) -0.0000 0.5195 0.0113 0.0006 -0.0002 0.4008 -0.0004 0.0039 -0.0027 0.2628 -0.0019 -0.0063 -0.0011 -0.7065 0.0140 0.0054 -0.0001 0.0124 0.0003 -0.0243 -0.0045 -0.0005 -0.0043 0.0103 0.0006 0.0075 0.0012 ( 20.59%) 0.4538* H 3 s( 99.83%)p 0.00( 0.17%) 0.9992 -0.0025 0.0009 -0.0167 -0.0174 0.0328 3. (1.99755) BD ( 1) O 1 -Br 4 ( 75.74%) 0.8703* O 1 s( 16.03%)p 5.23( 83.84%)d 0.01( 0.13%) 0.0000 -0.3995 0.0269 -0.0005 0.0002 -0.0821 -0.0126 -0.0096 0.0017 0.9114 0.0204 -0.0165 0.0011 -0.0000 0.0000 0.0000 -0.0000 0.0206 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.0273 -0.0044 0.0115 -0.0000 ( 24.26%) 0.4925*Br 4 s( 2.57%)p37.52( 96.54%)d 0.35( 0.89%) -0.0000 -0.0000 -0.0000 -0.1551 0.0409 -0.0013 0.0002 0.0000 0.0000 -0.0000 -0.0000 -0.0123 -0.0002 0.0009 0.0003 -0.0003 0.0000 -0.0000 -0.0000 -0.9790 -0.0822 0.0012 -0.0019 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0170 0.0043 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0803 0.0105 0.0010 0.0000 0.0441 0.0081 0.0002 4. (1.99974) CR ( 1) O 1 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 5. (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 6. (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 7. (1.99996) 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 8. (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 9. (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 10. (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 11. (1.99999) 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 12. (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 13. (1.99999) 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 14. (1.99998) 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 15. (1.99999) 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 16. (1.99997) 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 0.0001 -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 1.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99987) 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 18. (1.99995) 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 19. (1.99581) LP ( 1) O 1 s( 30.00%)p 2.33( 69.88%)d 0.00( 0.12%) -0.0000 0.5477 -0.0016 -0.0012 0.0004 -0.8189 -0.0026 -0.0194 -0.0019 0.1666 -0.0045 0.0040 -0.0004 0.0000 -0.0000 -0.0000 0.0000 0.0133 -0.0020 0.0000 0.0000 0.0000 0.0000 -0.0282 0.0022 0.0146 -0.0011 20. (1.99982) LP ( 1)Br 4 s( 91.80%)p 0.09( 8.20%)d 0.00( 0.00%) -0.0000 -0.0000 0.0000 0.9581 0.0020 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.2409 -0.0024 0.0004 -0.0001 -0.0001 0.0000 -0.0000 -0.0000 -0.1547 -0.0056 0.0018 0.0009 -0.0004 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0034 -0.0001 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0034 -0.0031 0.0003 0.0000 -0.0015 -0.0019 0.0002 21. (1.99778) LP ( 2)Br 4 s( 5.76%)p16.37( 94.23%)d 0.00( 0.02%) 0.0000 0.0000 0.0000 0.2399 -0.0016 -0.0003 0.0001 -0.0000 -0.0000 0.0000 0.0000 -0.9703 0.0106 -0.0006 -0.0001 0.0000 0.0000 -0.0000 -0.0000 -0.0256 -0.0008 0.0022 0.0009 -0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0130 0.0022 0.0004 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0006 -0.0011 0.0001 0.0000 0.0021 -0.0015 0.0001 22. (1.99391) LP ( 3)Br 4 s( 0.00%)p 1.00( 99.97%)d 0.00( 0.03%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9998 -0.0098 0.0001 -0.0003 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0021 -0.0011 0.0001 -0.0001 0.0181 -0.0029 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (0.00125) RY*( 1) O 1 s( 0.00%)p 1.00( 57.26%)d 0.75( 42.74%) 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0148 0.7504 0.0943 -0.0182 -0.0000 -0.0000 0.0524 -0.0854 -0.6460 -0.0065 -0.0000 -0.0000 -0.0000 -0.0000 24. (0.00075) RY*( 2) O 1 s( 9.84%)p 2.55( 25.11%)d 6.61( 65.05%) 0.0000 0.0080 -0.0458 0.3102 0.0079 0.0033 0.3241 -0.3629 -0.0081 0.0202 0.0498 -0.1066 -0.0038 -0.0000 0.0000 0.0000 -0.0000 -0.8046 0.0237 -0.0000 -0.0000 -0.0000 -0.0000 0.0093 -0.0141 0.0450 -0.0123 25. (0.00014) RY*( 3) O 1 s( 1.49%)p22.91( 34.19%)d43.11( 64.32%) -0.0000 -0.0157 0.1018 0.0612 -0.0238 0.0202 0.2343 0.0009 -0.0142 0.0360 -0.4579 0.2741 -0.0165 -0.0000 0.0000 0.0000 -0.0000 0.0228 -0.0041 -0.0000 -0.0000 -0.0000 -0.0000 -0.7421 0.0065 -0.3014 -0.0321 26. (0.00003) RY*( 4) O 1 s( 15.98%)p 4.83( 77.15%)d 0.43( 6.87%) 27. (0.00001) RY*( 5) O 1 s( 16.69%)p 4.85( 80.91%)d 0.14( 2.40%) 28. (0.00000) RY*( 6) O 1 s( 0.03%)p99.99( 99.97%)d 0.13( 0.00%) 29. (0.00000) RY*( 7) O 1 s( 0.44%)p99.99( 70.73%)d64.88( 28.83%) 30. (0.00000) RY*( 8) O 1 s( 86.28%)p 0.15( 12.53%)d 0.01( 1.19%) 31. (0.00001) RY*( 9) O 1 s( 0.00%)p 1.00( 98.89%)d 0.01( 1.11%) 32. (0.00000) RY*(10) O 1 s( 51.36%)p 0.89( 45.57%)d 0.06( 3.07%) 33. (0.00000) RY*(11) O 1 s( 99.94%)p 0.00( 0.02%)d 0.00( 0.04%) 34. (0.00000) RY*(12) O 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 35. (0.00000) RY*(13) O 1 s( 0.00%)p 1.00( 99.98%)d 0.00( 0.02%) 36. (0.00000) RY*(14) O 1 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 37. (0.00000) RY*(15) O 1 s( 0.00%)p 1.00( 1.24%)d79.72( 98.76%) 38. (0.00000) RY*(16) O 1 s( 0.00%)p 1.00( 1.27%)d77.84( 98.73%) 39. (0.00000) RY*(17) O 1 s( 0.00%)p 1.00( 41.13%)d 1.43( 58.87%) 40. (0.00000) RY*(18) O 1 s( 0.00%)p 1.00( 0.35%)d99.99( 99.65%) 41. (0.00000) RY*(19) O 1 s( 17.76%)p 2.74( 48.67%)d 1.89( 33.57%) 42. (0.00000) RY*(20) O 1 s( 0.02%)p26.85( 0.44%)d99.99( 99.54%) 43. (0.00001) RY*(21) O 1 s( 0.11%)p43.81( 4.95%)d99.99( 94.94%) 44. (0.00000) RY*(22) O 1 s( 0.02%)p 5.05( 0.11%)d99.99( 99.87%) 45. (0.00129) RY*( 1) H 2 s( 66.29%)p 0.51( 33.71%) -0.0020 0.8142 0.0042 0.4794 -0.1952 -0.2629 46. (0.00063) RY*( 2) H 2 s( 24.93%)p 3.01( 75.07%) -0.0084 0.4755 -0.1522 -0.7162 0.4554 -0.1739 47. (0.00040) RY*( 3) H 2 s( 36.14%)p 1.77( 63.86%) -0.0106 0.1875 0.5711 -0.4474 -0.6194 0.2338 48. (0.00005) RY*( 4) H 2 s( 64.06%)p 0.56( 35.94%) 49. (0.00001) RY*( 5) H 2 s( 8.74%)p10.45( 91.26%) 50. (0.00129) RY*( 1) H 3 s( 66.29%)p 0.51( 33.71%) -0.0020 0.8142 0.0042 0.4794 -0.1952 0.2629 51. (0.00063) RY*( 2) H 3 s( 24.93%)p 3.01( 75.07%) -0.0084 0.4755 -0.1522 -0.7162 0.4554 0.1739 52. (0.00040) RY*( 3) H 3 s( 36.14%)p 1.77( 63.86%) -0.0106 0.1875 0.5711 -0.4474 -0.6194 -0.2338 53. (0.00005) RY*( 4) H 3 s( 64.06%)p 0.56( 35.94%) 54. (0.00001) RY*( 5) H 3 s( 8.74%)p10.45( 91.26%) 55. (0.00221) RY*( 1)Br 4 s( 0.28%)p37.83( 10.73%)d99.99( 88.98%) 0.0000 0.0000 -0.0000 -0.0019 -0.0089 -0.0186 0.0491 -0.0013 0.0003 0.0000 0.0000 0.0106 -0.1908 -0.1431 -0.0000 0.0088 -0.0005 0.0000 -0.0000 -0.0137 0.1750 0.0729 -0.1184 0.0093 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.9216 0.0837 -0.0061 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.1530 -0.0466 0.0238 -0.0000 -0.0402 -0.0716 0.0229 56. (0.00090) RY*( 2)Br 4 s( 0.00%)p 1.00( 5.14%)d18.47( 94.86%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0167 0.1240 0.1888 -0.0003 -0.0077 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1840 -0.1300 0.0230 -0.0000 0.9448 -0.0678 -0.0035 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 57. (0.00057) RY*( 3)Br 4 s( 13.38%)p 0.79( 10.56%)d 5.68( 76.05%) 0.0000 0.0000 -0.0000 -0.0112 0.2569 0.2602 0.0029 -0.0048 0.0001 -0.0000 0.0000 -0.0073 -0.1781 -0.0824 -0.0553 0.0192 -0.0006 0.0000 -0.0000 -0.0671 0.1003 -0.2001 -0.0774 -0.0550 0.0004 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.1355 -0.2076 0.0074 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.6495 0.2545 0.0384 -0.0000 -0.4136 0.1994 0.0052 58. (0.00000) RY*( 4)Br 4 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 59. (0.00000) RY*( 5)Br 4 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 60. (0.00001) RY*( 6)Br 4 s( 0.10%)p99.99( 83.66%)d99.99( 16.24%) 61. (0.00000) RY*( 7)Br 4 s( 0.02%)p99.99( 99.88%)d 6.05( 0.10%) 62. (0.00000) RY*( 8)Br 4 s( 0.07%)p99.99( 99.63%)d 4.61( 0.30%) 63. (0.00000) RY*( 9)Br 4 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.03%) 64. (0.00000) RY*(10)Br 4 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 65. (0.00001) RY*(11)Br 4 s( 0.02%)p99.99( 99.91%)d 3.18( 0.07%) 66. (0.00000) RY*(12)Br 4 s( 27.01%)p 2.70( 72.96%)d 0.00( 0.03%) 67. (0.00000) RY*(13)Br 4 s( 0.09%)p99.99( 99.91%)d 0.06( 0.01%) 68. (0.00000) RY*(14)Br 4 s( 0.06%)p99.99( 99.64%)d 4.74( 0.30%) 69. (0.00000) RY*(15)Br 4 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 70. (0.00000) RY*(16)Br 4 s( 0.00%)p 1.00( 98.31%)d 0.02( 1.69%) 71. (0.00000) RY*(17)Br 4 s( 0.00%)p 1.00( 49.91%)d 1.00( 50.09%) 72. (0.00000) RY*(18)Br 4 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 73. (0.00000) RY*(19)Br 4 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 74. (0.00000) RY*(20)Br 4 s( 0.00%)p 1.00(100.00%) 75. (0.00000) RY*(21)Br 4 s( 99.90%)p 0.00( 0.10%)d 0.00( 0.01%) 76. (0.00000) RY*(22)Br 4 s( 15.90%)p 0.40( 6.32%)d 4.89( 77.79%) 77. (0.00000) RY*(23)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 78. (0.00000) RY*(24)Br 4 s( 0.00%)p 1.00( 37.07%)d 1.70( 62.93%) 79. (0.00000) RY*(25)Br 4 s( 0.00%)p 1.00( 9.58%)d 9.44( 90.42%) 80. (0.00000) RY*(26)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 81. (0.00000) RY*(27)Br 4 s( 23.17%)p 0.37( 8.64%)d 2.94( 68.19%) 82. (0.00000) RY*(28)Br 4 s( 0.00%)p 1.00( 0.02%)d99.99( 99.98%) 83. (0.00000) RY*(29)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 84. (0.00000) RY*(30)Br 4 s( 99.73%)p 0.00( 0.00%)d 0.00( 0.27%) 85. (0.00001) RY*(31)Br 4 s( 7.47%)p 0.47( 3.50%)d11.91( 89.03%) 86. (0.00000) RY*(32)Br 4 s( 0.05%)p 1.06( 0.05%)d99.99( 99.91%) 87. (0.00000) RY*(33)Br 4 s( 12.09%)p 0.44( 5.30%)d 6.83( 82.61%) 88. (0.00000) RY*(34)Br 4 s( 0.55%)p 0.49( 0.27%)d99.99( 99.19%) 89. (0.00000) RY*(35)Br 4 s( 0.00%)p 0.00( 0.01%)d 1.00( 99.99%) 90. (0.00367) BD*( 1) O 1 - H 2 ( 20.59%) 0.4538* O 1 s( 27.00%)p 2.70( 72.91%)d 0.00( 0.09%) 0.0000 -0.5195 -0.0113 -0.0006 0.0002 -0.4008 0.0004 -0.0039 0.0027 -0.2628 0.0019 0.0063 0.0011 -0.7065 0.0140 0.0054 -0.0001 -0.0124 -0.0003 -0.0243 -0.0045 -0.0005 -0.0043 -0.0103 -0.0006 -0.0075 -0.0012 ( 79.41%) -0.8911* H 2 s( 99.83%)p 0.00( 0.17%) -0.9992 0.0025 -0.0009 0.0167 0.0174 0.0328 91. (0.00367) BD*( 1) O 1 - H 3 ( 20.59%) 0.4538* O 1 s( 27.00%)p 2.70( 72.91%)d 0.00( 0.09%) 0.0000 -0.5195 -0.0113 -0.0006 0.0002 -0.4008 0.0004 -0.0039 0.0027 -0.2628 0.0019 0.0063 0.0011 0.7065 -0.0140 -0.0054 0.0001 -0.0124 -0.0003 0.0243 0.0045 0.0005 0.0043 -0.0103 -0.0006 -0.0075 -0.0012 ( 79.41%) -0.8911* H 3 s( 99.83%)p 0.00( 0.17%) -0.9992 0.0025 -0.0009 0.0167 0.0174 -0.0328 92. (0.00159) BD*( 1) O 1 -Br 4 ( 24.26%) 0.4925* O 1 s( 16.03%)p 5.23( 83.84%)d 0.01( 0.13%) -0.0000 0.3995 -0.0269 0.0005 -0.0002 0.0821 0.0126 0.0096 -0.0017 -0.9114 -0.0204 0.0165 -0.0011 0.0000 -0.0000 -0.0000 0.0000 -0.0206 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0273 0.0044 -0.0115 0.0000 ( 75.74%) -0.8703*Br 4 s( 2.57%)p37.52( 96.54%)d 0.35( 0.89%) 0.0000 0.0000 0.0000 0.1551 -0.0409 0.0013 -0.0002 -0.0000 -0.0000 0.0000 0.0000 0.0123 0.0002 -0.0009 -0.0003 0.0003 -0.0000 0.0000 0.0000 0.9790 0.0822 -0.0012 0.0019 0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0170 -0.0043 0.0004 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0803 -0.0105 -0.0010 -0.0000 -0.0441 -0.0081 -0.0002 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 35.8 34.4 34.6 32.3 1.7 -- -- -- 2. BD ( 1) O 1 - H 3 144.2 34.4 145.4 32.3 1.7 -- -- -- 3. BD ( 1) O 1 -Br 4 90.0 270.0 90.0 276.4 6.4 -- -- -- 19. LP ( 1) O 1 -- -- 90.0 168.9 -- -- -- -- 21. LP ( 2)Br 4 -- -- 90.0 181.4 -- -- -- -- 22. LP ( 3)Br 4 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 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 / 52. RY*( 3) H 3 0.79 2.56 0.040 1. BD ( 1) O 1 - H 2 / 92. BD*( 1) O 1 -Br 4 0.97 0.74 0.024 2. BD ( 1) O 1 - H 3 / 47. RY*( 3) H 2 0.79 2.56 0.040 2. BD ( 1) O 1 - H 3 / 92. BD*( 1) O 1 -Br 4 0.97 0.74 0.024 3. BD ( 1) O 1 -Br 4 / 45. RY*( 1) H 2 0.52 2.25 0.031 3. BD ( 1) O 1 -Br 4 / 50. RY*( 1) H 3 0.52 2.25 0.031 4. CR ( 1) O 1 / 92. BD*( 1) O 1 -Br 4 1.31 18.98 0.141 19. LP ( 1) O 1 / 45. RY*( 1) H 2 1.71 2.16 0.054 19. LP ( 1) O 1 / 50. RY*( 1) H 3 1.71 2.16 0.054 19. LP ( 1) O 1 / 55. RY*( 1)Br 4 1.39 1.25 0.037 21. LP ( 2)Br 4 / 24. RY*( 2) O 1 0.51 1.57 0.025 22. LP ( 3)Br 4 / 23. RY*( 1) O 1 0.62 1.55 0.028 22. LP ( 3)Br 4 / 90. BD*( 1) O 1 - H 2 0.73 0.66 0.020 22. LP ( 3)Br 4 / 91. BD*( 1) O 1 - H 3 0.73 0.66 0.020 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (H2OBr) 1. BD ( 1) O 1 - H 2 1.99804 -0.91427 92(g),52(v) 2. BD ( 1) O 1 - H 3 1.99804 -0.91427 92(g),47(v) 3. BD ( 1) O 1 -Br 4 1.99755 -0.76024 45(v),50(v) 4. CR ( 1) O 1 1.99974 -19.15781 92(g) 5. CR ( 1)Br 4 2.00000 -481.90709 6. CR ( 2)Br 4 2.00000 -61.30902 7. CR ( 3)Br 4 1.99996 -11.01608 8. CR ( 4)Br 4 2.00000 -56.40447 9. CR ( 5)Br 4 2.00000 -6.62084 10. CR ( 6)Br 4 2.00000 -56.41348 11. CR ( 7)Br 4 1.99999 -6.64741 12. CR ( 8)Br 4 2.00000 -56.40458 13. CR ( 9)Br 4 1.99999 -6.62122 14. CR ( 10)Br 4 1.99998 -2.74931 15. CR ( 11)Br 4 1.99999 -2.72716 16. CR ( 12)Br 4 1.99997 -2.74962 17. CR ( 13)Br 4 1.99987 -2.74898 18. CR ( 14)Br 4 1.99995 -2.73462 19. LP ( 1) O 1 1.99581 -0.67391 45(v),50(v),55(v) 20. LP ( 1)Br 4 1.99982 -0.88604 21. LP ( 2)Br 4 1.99778 -0.40609 24(v) 22. LP ( 3)Br 4 1.99391 -0.37672 90(v),91(v),23(v) 23. RY*( 1) O 1 0.00125 1.17688 24. RY*( 2) O 1 0.00075 1.16215 25. RY*( 3) O 1 0.00014 1.47863 26. RY*( 4) O 1 0.00003 0.68711 27. RY*( 5) O 1 0.00001 0.39958 28. RY*( 6) O 1 0.00000 4.89557 29. RY*( 7) O 1 0.00000 0.85528 30. RY*( 8) O 1 0.00000 0.96816 31. RY*( 9) O 1 0.00001 0.25895 32. RY*( 10) O 1 0.00000 0.92672 33. RY*( 11) O 1 0.00000 49.52493 34. RY*( 12) O 1 0.00000 5.27109 35. RY*( 13) O 1 0.00000 4.82461 36. RY*( 14) O 1 0.00000 6.61832 37. RY*( 15) O 1 0.00000 2.13489 38. RY*( 16) O 1 0.00000 6.74113 39. RY*( 17) O 1 0.00000 1.47021 40. RY*( 18) O 1 0.00000 6.65840 41. RY*( 19) O 1 0.00000 1.08883 42. RY*( 20) O 1 0.00000 6.67963 43. RY*( 21) O 1 0.00001 1.70922 44. RY*( 22) O 1 0.00000 6.72471 45. RY*( 1) H 2 0.00129 1.48678 46. RY*( 2) H 2 0.00063 1.47450 47. RY*( 3) H 2 0.00040 1.64429 48. RY*( 4) H 2 0.00005 1.12002 49. RY*( 5) H 2 0.00001 2.50231 50. RY*( 1) H 3 0.00129 1.48678 51. RY*( 2) H 3 0.00063 1.47450 52. RY*( 3) H 3 0.00040 1.64429 53. RY*( 4) H 3 0.00005 1.12002 54. RY*( 5) H 3 0.00001 2.50231 55. RY*( 1)Br 4 0.00221 0.57136 56. RY*( 2)Br 4 0.00090 0.47054 57. RY*( 3)Br 4 0.00057 0.69098 58. RY*( 4)Br 4 0.00000 93.13386 59. RY*( 5)Br 4 0.00000 968.61685 60. RY*( 6)Br 4 0.00001 0.72886 61. RY*( 7)Br 4 0.00000 0.40058 62. RY*( 8)Br 4 0.00000 1.93720 63. RY*( 9)Br 4 0.00000 11.93038 64. RY*( 10)Br 4 0.00000 284.66518 65. RY*( 11)Br 4 0.00001 0.43518 66. RY*( 12)Br 4 0.00000 0.59515 67. RY*( 13)Br 4 0.00000 1.89966 68. RY*( 14)Br 4 0.00000 11.93720 69. RY*( 15)Br 4 0.00000 284.66323 70. RY*( 16)Br 4 0.00000 0.34219 71. RY*( 17)Br 4 0.00000 0.49930 72. RY*( 18)Br 4 0.00000 1.94454 73. RY*( 19)Br 4 0.00000 11.93503 74. RY*( 20)Br 4 0.00000 284.66498 75. RY*( 21)Br 4 0.00000 0.28308 76. RY*( 22)Br 4 0.00000 1.45146 77. RY*( 23)Br 4 0.00000 6.07586 78. RY*( 24)Br 4 0.00000 0.45995 79. RY*( 25)Br 4 0.00000 1.62107 80. RY*( 26)Br 4 0.00000 6.07721 81. RY*( 27)Br 4 0.00000 0.85037 82. RY*( 28)Br 4 0.00000 1.69736 83. RY*( 29)Br 4 0.00000 6.08165 84. RY*( 30)Br 4 0.00000 12.72074 85. RY*( 31)Br 4 0.00001 1.55808 86. RY*( 32)Br 4 0.00000 6.12016 87. RY*( 33)Br 4 0.00000 0.54220 88. RY*( 34)Br 4 0.00000 1.60344 89. RY*( 35)Br 4 0.00000 6.08945 90. BD*( 1) O 1 - H 2 0.00367 0.28602 91. BD*( 1) O 1 - H 3 0.00367 0.28602 92. BD*( 1) O 1 -Br 4 0.00159 -0.17309 ------------------------------- Total Lewis 43.98039 ( 99.9554%) Valence non-Lewis 0.00893 ( 0.0203%) Rydberg non-Lewis 0.01068 ( 0.0243%) ------------------------------- Total unit 1 44.00000 (100.0000%) Charge unit 1 1.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-2\SP\RB3LYP\6-311+G(2d,p)\Br1H2O1(1+)\ANZOVINO\02-A pr-2026\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) SCRF=( PCM,Solvent=Water)\\H2OBr(+1) protonated hypobromous acid H2O\\1,1\O\H ,1,0.982904263\H,1,0.982904263,2,108.3822469\Br,1,1.911762,2,109.32711 6,3,119.0868875,0\\Version=ES64L-G16RevC.01\State=1-A'\HF=-2650.317557 2\RMSD=4.223e-09\Dipole=1.4042293,1.1124977,1.0130928\Quadrupole=0.602 3833,0.1553639,-0.7577472,4.9995641,2.0464685,3.6069769\PG=CS [SG(Br1O 1),X(H2)]\\@ The archive entry for this job was punched. A AA AAA AAAA AAAAA AAAAAA KKKKKKKK AAAAAAA KKKKKKKK AAAAAAAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK ZZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK K ZZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKK ZZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKK ZZZZZZZZZZZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAA AAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAA KKKKKKKK KKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAAAAAAAAAAAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKKKKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA AAAAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ AAAAAA KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKKKKKKK ZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZZ KKKKK KKKKK (J.P.) Job cpu time: 0 days 0 hours 0 minutes 8.8 seconds. Elapsed time: 0 days 0 hours 0 minutes 8.9 seconds. File lengths (MBytes): RWF= 14 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Thu Apr 2 17:38:59 2026.