Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-1704971/33562/Gau-893092.inp" -scrdir="/scratch/webmo-1704971/33562/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 893093. 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 24-Mar-2023 ****************************************** ---------------------------------------------------------------------- #N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity ---------------------------------------------------------------------- 1/38=1,57=2,172=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=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=2/1,7; 99/5=1,9=1/99; ------------ Br (doublet) ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 2 Br Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- Stoichiometry Br(2) Framework group OH[O(Br)] Deg. of freedom 0 Full point group OH NOp 48 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 0.000000 0.000000 --------------------------------------------------------------------- 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 0.4397000000D+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 21 symmetry adapted cartesian basis functions of AG symmetry. There are 4 symmetry adapted cartesian basis functions of B1G symmetry. There are 4 symmetry adapted cartesian basis functions of B2G symmetry. There are 4 symmetry adapted cartesian basis functions of B3G symmetry. There are 0 symmetry adapted cartesian basis functions of AU symmetry. There are 8 symmetry adapted cartesian basis functions of B1U symmetry. There are 8 symmetry adapted cartesian basis functions of B2U symmetry. There are 8 symmetry adapted cartesian basis functions of B3U symmetry. There are 17 symmetry adapted basis functions of AG symmetry. There are 4 symmetry adapted basis functions of B1G symmetry. There are 4 symmetry adapted basis functions of B2G symmetry. There are 4 symmetry adapted basis functions of B3G symmetry. There are 0 symmetry adapted basis functions of AU symmetry. There are 8 symmetry adapted basis functions of B1U symmetry. There are 8 symmetry adapted basis functions of B2U symmetry. There are 8 symmetry adapted basis functions of B3U symmetry. 53 basis functions, 100 primitive gaussians, 57 cartesian basis functions 18 alpha electrons 17 beta electrons nuclear repulsion energy 0.0000000000 Hartrees. NAtoms= 1 NActive= 1 NUniq= 1 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. One-electron integrals computed using PRISM. NBasis= 53 RedAO= T EigKep= 1.10D-02 NBF= 17 4 4 4 0 8 8 8 NBsUse= 53 1.00D-06 EigRej= -1.00D+00 NBFU= 17 4 4 4 0 8 8 8 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: Alpha Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) Virtual (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) Beta Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) Virtual (T1U) (A1G) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (A1G) (T2G) (T2G) (T2G) (EG) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (EG) (EG) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) Initial guess = 0.0000 = 0.0000 = 0.5000 = 0.7500 S= 0.5000 Keep R1 and R2 ints in memory in symmetry-blocked form, NReq=1915889. 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. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. Density matrix breaks symmetry, PCut= 1.00D-04 Density has only Abelian symmetry. SCF Done: E(UB3LYP) = -2574.10096529 A.U. after 9 cycles NFock= 9 Conv=0.29D-08 -V/T= 2.0011 = 0.0000 = 0.0000 = 0.5000 = 0.7517 S= 0.5008 = 0.000000000000E+00 Annihilation of the first spin contaminant: S**2 before annihilation 0.7517, after 0.7500 SCF density gives NOpUse= 8 NOpAll= 48. ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Alpha Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (T2G) (T2G) (T2G) (EG) (?A) (?B) (?B) (?B) Virtual (?A) (?B) (?B) (?B) (?A) (T2G) (T2G) (T2G) (?A) (?B) (?B) (?B) (?A) (?A) (T2G) (T2G) (T2G) (?A) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) Beta Orbitals: Occupied (A1G) (A1G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (EG) (T2G) (T2G) (T2G) (EG) (T2G) (?A) (?A) Virtual (?A) (A1G) (?A) (?A) (?A) (T2G) (T2G) (T2G) (T2G) (T2G) (?A) (?A) (?A) (A1G) (T2G) (T2G) (EG) (T2G) (EG) (T1U) (T1U) (T1U) (T2G) (T2G) (T2G) (T2G) (T2G) (T2G) (T1U) (T1U) (T1U) (A1G) (T1U) (T1U) (T1U) (A1G) Unable to determine electronic state: an orbital has unidentified symmetry. Alpha occ. eigenvalues -- -482.85603 -62.50902 -56.33233 -56.32416 -56.32416 Alpha occ. eigenvalues -- -8.72832 -6.56643 -6.54372 -6.54372 -2.67372 Alpha occ. eigenvalues -- -2.66815 -2.66815 -2.65144 -2.65144 -0.79967 Alpha occ. eigenvalues -- -0.37502 -0.32683 -0.32683 Alpha virt. eigenvalues -- 0.00411 0.04505 0.04962 0.04962 0.26436 Alpha virt. eigenvalues -- 0.27275 0.27275 0.29989 0.29989 0.37795 Alpha virt. eigenvalues -- 0.39860 0.39860 0.49713 1.73087 1.74110 Alpha virt. eigenvalues -- 1.74110 1.77431 1.77431 1.90440 1.94429 Alpha virt. eigenvalues -- 1.94429 6.10889 6.12001 6.12001 6.14687 Alpha virt. eigenvalues -- 6.14687 6.36472 7.46485 7.50046 7.50046 Alpha virt. eigenvalues -- 47.69351 289.69750 289.70406 289.704061020.43650 Beta occ. eigenvalues -- -482.85331 -62.50746 -56.32624 -56.32302 -56.32302 Beta occ. eigenvalues -- -8.72431 -6.55526 -6.54196 -6.54196 -2.66574 Beta occ. eigenvalues -- -2.66202 -2.66202 -2.65044 -2.65044 -0.75604 Beta occ. eigenvalues -- -0.31289 -0.31289 Beta virt. eigenvalues -- -0.24003 0.00664 0.05012 0.05012 0.05072 Beta virt. eigenvalues -- 0.30455 0.30455 0.30458 0.30458 0.30849 Beta virt. eigenvalues -- 0.40107 0.40228 0.40228 0.51031 1.77447 Beta virt. eigenvalues -- 1.77447 1.77498 1.78033 1.78033 1.94397 Beta virt. eigenvalues -- 1.95240 1.95240 6.13330 6.13656 6.13656 Beta virt. eigenvalues -- 6.14998 6.14998 6.37383 7.49267 7.50632 Beta virt. eigenvalues -- 7.50632 47.69740 289.70528 289.70545 289.70545 Beta virt. eigenvalues -- 1020.43870 Alpha Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O Eigenvalues -- -482.85603 -62.50902 -56.33233 -56.32416 -56.32416 1 1 Br 1S 0.38999 -0.12879 0.00000 0.00000 0.00000 2 2S 0.67428 -0.37673 0.00000 0.00000 0.00000 3 3S 0.00883 0.62882 0.00000 0.00000 0.00000 4 4S -0.00232 0.49846 0.00000 0.00000 0.00000 5 5S 0.00114 0.04750 0.00000 0.00000 0.00000 6 6S -0.00055 -0.00952 0.00000 0.00000 0.00000 7 7S 0.00018 0.00259 0.00000 0.00000 0.00000 8 8S -0.00009 -0.00136 0.00000 0.00000 0.00000 9 9S 0.00002 0.00034 0.00000 0.00000 0.00000 10 9PX 0.00000 0.00000 0.00000 -0.00032 0.00000 11 9PY 0.00000 0.00000 0.00000 0.00000 -0.00032 12 9PZ 0.00000 0.00000 -0.00032 0.00000 0.00000 13 10PX 0.00000 0.00000 0.00000 0.12678 0.00000 14 10PY 0.00000 0.00000 0.00000 0.00000 0.12678 15 10PZ 0.00000 0.00000 0.12677 0.00000 0.00000 16 11PX 0.00000 0.00000 0.00000 0.92384 0.00000 17 11PY 0.00000 0.00000 0.00000 0.00000 0.92384 18 11PZ 0.00000 0.00000 0.92382 0.00000 0.00000 19 12PX 0.00000 0.00000 0.00000 0.03200 0.00000 20 12PY 0.00000 0.00000 0.00000 0.00000 0.03200 21 12PZ 0.00000 0.00000 0.03208 0.00000 0.00000 22 13PX 0.00000 0.00000 0.00000 -0.01458 0.00000 23 13PY 0.00000 0.00000 0.00000 0.00000 -0.01458 24 13PZ 0.00000 0.00000 -0.01464 0.00000 0.00000 25 14PX 0.00000 0.00000 0.00000 0.00889 0.00000 26 14PY 0.00000 0.00000 0.00000 0.00000 0.00889 27 14PZ 0.00000 0.00000 0.00894 0.00000 0.00000 28 15PX 0.00000 0.00000 0.00000 -0.00294 0.00000 29 15PY 0.00000 0.00000 0.00000 0.00000 -0.00294 30 15PZ 0.00000 0.00000 -0.00296 0.00000 0.00000 31 16PX 0.00000 0.00000 0.00000 0.00109 0.00000 32 16PY 0.00000 0.00000 0.00000 0.00000 0.00109 33 16PZ 0.00000 0.00000 0.00109 0.00000 0.00000 34 17D 0 0.00000 0.00011 0.00000 0.00000 0.00000 35 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 36 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 17D+2 0.00000 -0.00000 0.00000 0.00000 0.00000 38 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 39 18D 0 -0.00000 -0.00008 0.00000 0.00000 0.00000 40 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000 41 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000 42 18D+2 -0.00000 0.00000 0.00000 0.00000 0.00000 43 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 44 19D 0 0.00000 0.00006 0.00000 0.00000 0.00000 45 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 19D+2 0.00000 -0.00000 0.00000 0.00000 0.00000 48 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 20D 0 -0.00000 -0.00001 0.00000 0.00000 0.00000 50 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 20D+2 -0.00000 0.00000 0.00000 0.00000 0.00000 53 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (A1G)--O (T1U)--O (T1U)--O (T1U)--O (EG)--O Eigenvalues -- -8.72832 -6.56643 -6.54372 -6.54372 -2.67372 1 1 Br 1S 0.05146 0.00000 0.00000 0.00000 -0.00024 2 2S 0.16472 0.00000 0.00000 0.00000 -0.00075 3 3S -0.42167 0.00000 0.00000 0.00000 0.00195 4 4S -0.45506 0.00000 0.00000 0.00000 0.00258 5 5S 0.65988 0.00000 0.00000 0.00000 -0.00481 6 6S 0.63225 0.00000 0.00000 0.00000 -0.00367 7 7S 0.03357 0.00000 0.00000 0.00000 0.00694 8 8S -0.01092 0.00000 0.00000 0.00000 -0.00137 9 9S 0.00243 0.00000 0.00000 0.00000 0.00036 10 9PX 0.00000 0.00000 -0.00010 0.00000 0.00000 11 9PY 0.00000 0.00000 0.00000 -0.00010 0.00000 12 9PZ 0.00000 -0.00011 0.00000 0.00000 0.00000 13 10PX 0.00000 0.00000 -0.05242 0.00000 0.00000 14 10PY 0.00000 0.00000 0.00000 -0.05242 0.00000 15 10PZ 0.00000 -0.05238 0.00000 0.00000 0.00000 16 11PX 0.00000 0.00000 -0.42329 0.00000 0.00000 17 11PY 0.00000 0.00000 0.00000 -0.42329 0.00000 18 11PZ 0.00000 -0.42298 0.00000 0.00000 0.00000 19 12PX 0.00000 0.00000 0.87964 0.00000 0.00000 20 12PY 0.00000 0.00000 0.00000 0.87964 0.00000 21 12PZ 0.00000 0.87856 0.00000 0.00000 0.00000 22 13PX 0.00000 0.00000 0.24682 0.00000 0.00000 23 13PY 0.00000 0.00000 0.00000 0.24682 0.00000 24 13PZ 0.00000 0.24722 0.00000 0.00000 0.00000 25 14PX 0.00000 0.00000 0.03247 0.00000 0.00000 26 14PY 0.00000 0.00000 0.00000 0.03247 0.00000 27 14PZ 0.00000 0.03348 0.00000 0.00000 0.00000 28 15PX 0.00000 0.00000 0.00077 0.00000 0.00000 29 15PY 0.00000 0.00000 0.00000 0.00077 0.00000 30 15PZ 0.00000 0.00070 0.00000 0.00000 0.00000 31 16PX 0.00000 0.00000 0.00027 0.00000 0.00000 32 16PY 0.00000 0.00000 0.00000 0.00027 0.00000 33 16PZ 0.00000 0.00031 0.00000 0.00000 0.00000 34 17D 0 0.00177 0.00000 0.00000 0.00000 0.80967 35 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 36 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 38 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 39 18D 0 0.00151 0.00000 0.00000 0.00000 0.28025 40 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000 41 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000 42 18D+2 0.00000 0.00000 0.00000 0.00000 0.00000 43 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 44 19D 0 -0.00024 0.00000 0.00000 0.00000 0.04737 45 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 19D+2 -0.00000 0.00000 0.00000 0.00000 0.00000 48 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 20D 0 0.00006 0.00000 0.00000 0.00000 0.01669 50 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 20D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (T2G)--O (T2G)--O (T2G)--O (EG)--O O Eigenvalues -- -2.66815 -2.66815 -2.65144 -2.65144 -0.79967 1 1 Br 1S 0.00000 0.00000 0.00000 0.00000 -0.01679 2 2S 0.00000 0.00000 0.00000 0.00000 -0.05430 3 3S 0.00000 0.00000 0.00000 -0.00000 0.14648 4 4S 0.00000 0.00000 0.00000 0.00000 0.17976 5 5S 0.00000 0.00000 0.00000 -0.00000 -0.35253 6 6S 0.00000 0.00000 0.00000 0.00000 -0.44936 7 7S 0.00000 0.00000 0.00000 -0.00000 0.84723 8 8S 0.00000 0.00000 0.00000 0.00000 0.38918 9 9S 0.00000 0.00000 0.00000 -0.00000 -0.00041 10 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 14PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 14PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 14PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 15PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 15PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 15PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 16PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 16PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 16PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 17D 0 0.00000 0.00000 0.00000 -0.00000 -0.01173 35 17D+1 0.81006 0.00000 0.00000 0.00000 0.00000 36 17D-1 0.00000 0.81006 0.00000 0.00000 0.00000 37 17D+2 0.00000 0.00000 0.00000 0.81114 0.00000 38 17D-2 0.00000 0.00000 0.81114 0.00000 0.00000 39 18D 0 0.00000 0.00000 0.00000 -0.00000 -0.01053 40 18D+1 0.28020 0.00000 0.00000 0.00000 0.00000 41 18D-1 0.00000 0.28020 0.00000 0.00000 0.00000 42 18D+2 0.00000 0.00000 0.00000 0.27992 -0.00000 43 18D-2 0.00000 0.00000 0.27992 0.00000 0.00000 44 19D 0 0.00000 0.00000 0.00000 -0.00000 0.02207 45 19D+1 0.04678 0.00000 0.00000 0.00000 0.00000 46 19D-1 0.00000 0.04678 0.00000 0.00000 0.00000 47 19D+2 0.00000 0.00000 0.00000 0.04521 0.00000 48 19D-2 0.00000 0.00000 0.04521 0.00000 0.00000 49 20D 0 0.00000 0.00000 0.00000 -0.00000 0.01936 50 20D+1 0.01663 0.00000 0.00000 0.00000 0.00000 51 20D-1 0.00000 0.01663 0.00000 0.00000 0.00000 52 20D+2 0.00000 0.00000 0.00000 0.01646 -0.00000 53 20D-2 0.00000 0.00000 0.01646 0.00000 0.00000 16 17 18 19 20 O O O V V Eigenvalues -- -0.37502 -0.32683 -0.32683 0.00411 0.04505 1 1 Br 1S 0.00000 0.00000 0.00000 0.00463 0.00000 2 2S 0.00000 0.00000 0.00000 0.01494 0.00000 3 3S 0.00000 0.00000 0.00000 -0.04002 0.00000 4 4S 0.00000 0.00000 0.00000 -0.05262 0.00000 5 5S 0.00000 0.00000 0.00000 0.10881 0.00000 6 6S 0.00000 0.00000 0.00000 0.12173 0.00000 7 7S 0.00000 0.00000 0.00000 -0.25809 0.00000 8 8S 0.00000 0.00000 0.00000 -0.59107 0.00000 9 9S 0.00000 0.00000 0.00000 1.33011 0.00000 10 9PX 0.00000 0.01854 0.00000 0.00000 0.00000 11 9PY 0.00000 0.00000 0.01854 0.00000 0.00000 12 9PZ 0.00684 0.00000 0.00000 0.00000 1.20512 13 10PX 0.00000 0.01425 0.00000 0.00000 0.00000 14 10PY 0.00000 0.00000 0.01425 0.00000 0.00000 15 10PZ 0.01450 0.00000 0.00000 0.00000 -0.00406 16 11PX 0.00000 0.11753 0.00000 0.00000 0.00000 17 11PY 0.00000 0.00000 0.11753 0.00000 0.00000 18 11PZ 0.11958 0.00000 0.00000 0.00000 -0.03330 19 12PX 0.00000 -0.30723 0.00000 0.00000 0.00000 20 12PY 0.00000 0.00000 -0.30723 0.00000 0.00000 21 12PZ -0.31199 0.00000 0.00000 0.00000 0.08666 22 13PX 0.00000 -0.11438 0.00000 0.00000 0.00000 23 13PY 0.00000 0.00000 -0.11438 0.00000 0.00000 24 13PZ -0.11882 0.00000 0.00000 0.00000 0.05160 25 14PX 0.00000 0.25793 0.00000 0.00000 0.00000 26 14PY 0.00000 0.00000 0.25793 0.00000 0.00000 27 14PZ 0.26139 0.00000 0.00000 0.00000 -0.12152 28 15PX 0.00000 0.58817 0.00000 0.00000 0.00000 29 15PY 0.00000 0.00000 0.58817 0.00000 0.00000 30 15PZ 0.61519 0.00000 0.00000 0.00000 -0.13099 31 16PX 0.00000 0.35293 0.00000 0.00000 0.00000 32 16PY 0.00000 0.00000 0.35293 0.00000 0.00000 33 16PZ 0.32676 0.00000 0.00000 0.00000 -0.37810 34 17D 0 0.00000 0.00000 0.00000 0.00120 0.00000 35 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 36 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 17D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 38 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 39 18D 0 0.00000 0.00000 0.00000 0.00383 0.00000 40 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000 41 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000 42 18D+2 0.00000 0.00000 0.00000 0.00000 0.00000 43 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 44 19D 0 0.00000 0.00000 0.00000 -0.00897 0.00000 45 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 19D+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 20D 0 0.00000 0.00000 0.00000 0.01092 0.00000 50 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 20D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 53 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 V V V (T2G)--V (T2G)--V Eigenvalues -- 0.04962 0.04962 0.26436 0.27275 0.27275 1 1 Br 1S 0.00000 0.00000 0.00102 0.00000 0.00000 2 2S 0.00000 0.00000 0.00331 0.00000 0.00000 3 3S 0.00000 0.00000 -0.00909 0.00000 0.00000 4 4S 0.00000 0.00000 -0.01068 0.00000 0.00000 5 5S 0.00000 0.00000 0.02098 0.00000 0.00000 6 6S 0.00000 0.00000 0.03463 0.00000 0.00000 7 7S 0.00000 0.00000 -0.12394 0.00000 0.00000 8 8S 0.00000 0.00000 0.10757 0.00000 0.00000 9 9S 0.00000 0.00000 -0.04998 0.00000 0.00000 10 9PX 1.22319 0.00000 0.00000 0.00000 0.00000 11 9PY 0.00000 1.22319 0.00000 0.00000 0.00000 12 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 10PX -0.00415 0.00000 0.00000 0.00000 0.00000 14 10PY 0.00000 -0.00415 0.00000 0.00000 0.00000 15 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 11PX -0.03403 0.00000 0.00000 0.00000 0.00000 17 11PY 0.00000 -0.03403 0.00000 0.00000 0.00000 18 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 12PX 0.08851 0.00000 0.00000 0.00000 0.00000 20 12PY 0.00000 0.08851 0.00000 0.00000 0.00000 21 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 13PX 0.05284 0.00000 0.00000 0.00000 0.00000 23 13PY 0.00000 0.05284 0.00000 0.00000 0.00000 24 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 14PX -0.12555 0.00000 0.00000 0.00000 0.00000 26 14PY 0.00000 -0.12555 0.00000 0.00000 0.00000 27 14PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 15PX -0.11744 0.00000 0.00000 0.00000 0.00000 29 15PY 0.00000 -0.11744 0.00000 0.00000 0.00000 30 15PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 16PX -0.42710 0.00000 0.00000 0.00000 0.00000 32 16PY 0.00000 -0.42710 0.00000 0.00000 0.00000 33 16PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 17D 0 0.00000 0.00000 -0.16834 0.00000 0.00000 35 17D+1 0.00000 0.00000 0.00000 0.00000 -0.16839 36 17D-1 0.00000 0.00000 0.00000 -0.16839 0.00000 37 17D+2 0.00000 0.00000 -0.00000 0.00000 0.00000 38 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 39 18D 0 0.00000 0.00000 -0.02354 0.00000 0.00000 40 18D+1 0.00000 0.00000 0.00000 0.00000 -0.02201 41 18D-1 0.00000 0.00000 0.00000 -0.02201 0.00000 42 18D+2 0.00000 0.00000 0.00000 0.00000 0.00000 43 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 44 19D 0 0.00000 0.00000 0.09126 0.00000 0.00000 45 19D+1 0.00000 0.00000 0.00000 0.00000 0.08917 46 19D-1 0.00000 0.00000 0.00000 0.08917 0.00000 47 19D+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 20D 0 0.00000 0.00000 0.95473 0.00000 0.00000 50 20D+1 0.00000 0.00000 0.00000 0.00000 0.95666 51 20D-1 0.00000 0.00000 0.00000 0.95666 0.00000 52 20D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 (T2G)--V V V V V Eigenvalues -- 0.29989 0.29989 0.37795 0.39860 0.39860 1 1 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 -0.00000 0.00000 0.00000 0.00000 4 4S 0.00000 -0.00000 0.00000 0.00000 0.00000 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 7 7S 0.00000 -0.00000 0.00000 0.00000 0.00000 8 8S 0.00000 0.00000 0.00000 0.00000 0.00000 9 9S 0.00000 -0.00000 0.00000 0.00000 0.00000 10 9PX 0.00000 0.00000 0.00000 0.00000 -0.88250 11 9PY 0.00000 0.00000 0.00000 -0.88250 0.00000 12 9PZ 0.00000 0.00000 -0.90511 0.00000 0.00000 13 10PX 0.00000 0.00000 0.00000 0.00000 -0.01073 14 10PY 0.00000 0.00000 0.00000 -0.01073 0.00000 15 10PZ 0.00000 0.00000 -0.01050 0.00000 0.00000 16 11PX 0.00000 0.00000 0.00000 0.00000 -0.09048 17 11PY 0.00000 0.00000 0.00000 -0.09048 0.00000 18 11PZ 0.00000 0.00000 -0.08844 0.00000 0.00000 19 12PX 0.00000 0.00000 0.00000 0.00000 0.25402 20 12PY 0.00000 0.00000 0.00000 0.25402 0.00000 21 12PZ 0.00000 0.00000 0.24763 0.00000 0.00000 22 13PX 0.00000 0.00000 0.00000 0.00000 -0.05175 23 13PY 0.00000 0.00000 0.00000 -0.05175 0.00000 24 13PZ 0.00000 0.00000 -0.04263 0.00000 0.00000 25 14PX 0.00000 0.00000 0.00000 0.00000 0.09772 26 14PY 0.00000 0.00000 0.00000 0.09772 0.00000 27 14PZ 0.00000 0.00000 0.08043 0.00000 0.00000 28 15PX 0.00000 0.00000 0.00000 0.00000 -1.42548 29 15PY 0.00000 0.00000 0.00000 -1.42548 0.00000 30 15PZ 0.00000 0.00000 -1.39406 0.00000 0.00000 31 16PX 0.00000 0.00000 0.00000 0.00000 2.03170 32 16PY 0.00000 0.00000 0.00000 2.03170 0.00000 33 16PZ 0.00000 0.00000 2.03737 0.00000 0.00000 34 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 35 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 36 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 17D+2 0.00000 -0.16651 0.00000 0.00000 0.00000 38 17D-2 -0.16651 0.00000 0.00000 0.00000 0.00000 39 18D 0 0.00000 0.00000 0.00000 0.00000 0.00000 40 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000 41 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000 42 18D+2 0.00000 -0.01575 0.00000 0.00000 0.00000 43 18D-2 -0.01575 0.00000 0.00000 0.00000 0.00000 44 19D 0 0.00000 -0.00000 0.00000 0.00000 0.00000 45 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 19D+2 0.00000 0.07814 0.00000 0.00000 0.00000 48 19D-2 0.07814 0.00000 0.00000 0.00000 0.00000 49 20D 0 0.00000 -0.00000 0.00000 0.00000 0.00000 50 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 20D+2 0.00000 0.96072 0.00000 0.00000 0.00000 53 20D-2 0.96072 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 V V (T2G)--V (T2G)--V (T2G)--V Eigenvalues -- 0.49713 1.73087 1.74110 1.74110 1.77431 1 1 Br 1S 0.01303 0.00050 0.00000 0.00000 0.00000 2 2S 0.04295 0.00159 0.00000 0.00000 0.00000 3 3S -0.12390 -0.00423 0.00000 0.00000 0.00000 4 4S -0.11210 -0.00628 0.00000 0.00000 0.00000 5 5S 0.18386 0.01498 0.00000 0.00000 0.00000 6 6S 0.65251 0.00891 0.00000 0.00000 0.00000 7 7S -2.52986 -0.04890 0.00000 0.00000 0.00000 8 8S 2.81931 0.03704 0.00000 0.00000 0.00000 9 9S -0.99092 -0.00838 0.00000 0.00000 0.00000 10 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 14PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 14PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 14PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 15PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 15PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 15PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 16PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 16PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 16PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 17D 0 0.01454 -0.35240 0.00000 0.00000 0.00000 35 17D+1 0.00000 0.00000 0.00000 -0.35267 0.00000 36 17D-1 0.00000 0.00000 -0.35267 0.00000 0.00000 37 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 38 17D-2 0.00000 0.00000 0.00000 0.00000 -0.35308 39 18D 0 0.00909 -0.60140 0.00000 0.00000 0.00000 40 18D+1 0.00000 0.00000 0.00000 -0.60065 0.00000 41 18D-1 0.00000 0.00000 -0.60065 0.00000 0.00000 42 18D+2 0.00000 0.00000 0.00000 0.00000 0.00000 43 18D-2 0.00000 0.00000 0.00000 0.00000 -0.59803 44 19D 0 -0.02920 1.65236 0.00000 0.00000 0.00000 45 19D+1 0.00000 0.00000 0.00000 1.65225 0.00000 46 19D-1 0.00000 0.00000 1.65225 0.00000 0.00000 47 19D+2 -0.00000 -0.00000 0.00000 0.00000 0.00000 48 19D-2 0.00000 0.00000 0.00000 0.00000 1.65088 49 20D 0 -0.02793 -0.69174 0.00000 0.00000 0.00000 50 20D+1 0.00000 0.00000 0.00000 -0.69006 0.00000 51 20D-1 0.00000 0.00000 -0.69006 0.00000 0.00000 52 20D+2 -0.00000 0.00000 0.00000 0.00000 0.00000 53 20D-2 0.00000 0.00000 0.00000 0.00000 -0.68461 36 37 38 39 40 V (T1U)--V (T1U)--V (T1U)--V (T2G)--V Eigenvalues -- 1.77431 1.90440 1.94429 1.94429 6.10889 1 1 Br 1S 0.00000 0.00000 0.00000 0.00000 -0.00428 2 2S 0.00000 0.00000 0.00000 0.00000 -0.01268 3 3S 0.00000 0.00000 0.00000 0.00000 0.02277 4 4S -0.00000 0.00000 0.00000 0.00000 0.11551 5 5S 0.00000 0.00000 0.00000 0.00000 -0.38246 6 6S -0.00000 0.00000 0.00000 0.00000 0.36729 7 7S 0.00000 0.00000 0.00000 0.00000 -0.18526 8 8S -0.00000 0.00000 0.00000 0.00000 0.10409 9 9S 0.00000 0.00000 0.00000 0.00000 -0.02605 10 9PX 0.00000 0.00000 -0.36820 0.00000 0.00000 11 9PY 0.00000 0.00000 0.00000 -0.36820 0.00000 12 9PZ 0.00000 -0.37304 0.00000 0.00000 0.00000 13 10PX 0.00000 0.00000 0.02060 0.00000 0.00000 14 10PY 0.00000 0.00000 0.00000 0.02060 0.00000 15 10PZ 0.00000 0.02054 0.00000 0.00000 0.00000 16 11PX 0.00000 0.00000 0.16241 0.00000 0.00000 17 11PY 0.00000 0.00000 0.00000 0.16241 0.00000 18 11PZ 0.00000 0.16194 0.00000 0.00000 0.00000 19 12PX 0.00000 0.00000 -0.39743 0.00000 0.00000 20 12PY 0.00000 0.00000 0.00000 -0.39743 0.00000 21 12PZ 0.00000 -0.39559 0.00000 0.00000 0.00000 22 13PX 0.00000 0.00000 -1.10703 0.00000 0.00000 23 13PY 0.00000 0.00000 0.00000 -1.10703 0.00000 24 13PZ 0.00000 -1.10973 0.00000 0.00000 0.00000 25 14PX 0.00000 0.00000 3.11263 0.00000 0.00000 26 14PY 0.00000 0.00000 0.00000 3.11263 0.00000 27 14PZ 0.00000 3.11528 0.00000 0.00000 0.00000 28 15PX 0.00000 0.00000 -2.63020 0.00000 0.00000 29 15PY 0.00000 0.00000 0.00000 -2.63020 0.00000 30 15PZ 0.00000 -2.63961 0.00000 0.00000 0.00000 31 16PX 0.00000 0.00000 1.24672 0.00000 0.00000 32 16PY 0.00000 0.00000 0.00000 1.24672 0.00000 33 16PZ 0.00000 1.25977 0.00000 0.00000 0.00000 34 17D 0 -0.00000 0.00000 0.00000 0.00000 -0.84293 35 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 36 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 17D+2 -0.35308 0.00000 0.00000 0.00000 0.00000 38 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 39 18D 0 -0.00000 0.00000 0.00000 0.00000 2.66679 40 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000 41 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000 42 18D+2 -0.59803 0.00000 0.00000 0.00000 -0.00000 43 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 44 19D 0 0.00000 0.00000 0.00000 0.00000 -2.18861 45 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 19D+2 1.65088 0.00000 0.00000 0.00000 0.00000 48 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 20D 0 -0.00000 0.00000 0.00000 0.00000 0.35579 50 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 20D+2 -0.68461 0.00000 0.00000 0.00000 -0.00000 53 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 (T2G)--V (T2G)--V (T2G)--V (T2G)--V (T2G)--V Eigenvalues -- 6.12001 6.12001 6.14687 6.14687 6.36472 1 1 Br 1S 0.00000 0.00000 0.00000 -0.00000 0.04492 2 2S 0.00000 0.00000 0.00000 -0.00000 0.13358 3 3S 0.00000 0.00000 0.00000 0.00000 -0.24370 4 4S 0.00000 0.00000 0.00000 0.00000 -1.20484 5 5S 0.00000 0.00000 0.00000 -0.00000 4.01611 6 6S 0.00000 0.00000 0.00000 0.00000 -3.86376 7 7S 0.00000 0.00000 0.00000 -0.00000 1.93440 8 8S 0.00000 0.00000 0.00000 0.00000 -1.06665 9 9S 0.00000 0.00000 0.00000 -0.00000 0.26333 10 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 14PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 14PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 14PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 15PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 15PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 15PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 16PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 16PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 16PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 17D 0 0.00000 0.00000 0.00000 -0.00000 -0.07901 35 17D+1 0.00000 -0.84635 0.00000 0.00000 0.00000 36 17D-1 -0.84635 0.00000 0.00000 0.00000 0.00000 37 17D+2 0.00000 0.00000 0.00000 -0.84551 -0.00000 38 17D-2 0.00000 0.00000 -0.84551 0.00000 0.00000 39 18D 0 0.00000 0.00000 0.00000 0.00000 0.25453 40 18D+1 0.00000 2.67914 0.00000 0.00000 0.00000 41 18D-1 2.67914 0.00000 0.00000 0.00000 0.00000 42 18D+2 0.00000 0.00000 0.00000 2.67980 0.00000 43 18D-2 0.00000 0.00000 2.67980 0.00000 0.00000 44 19D 0 0.00000 0.00000 0.00000 -0.00000 -0.21109 45 19D+1 0.00000 -2.19927 0.00000 0.00000 0.00000 46 19D-1 -2.19927 0.00000 0.00000 0.00000 0.00000 47 19D+2 0.00000 0.00000 0.00000 -2.20075 -0.00000 48 19D-2 0.00000 0.00000 -2.20075 0.00000 0.00000 49 20D 0 0.00000 0.00000 0.00000 0.00000 0.03414 50 20D+1 0.00000 0.35729 0.00000 0.00000 0.00000 51 20D-1 0.35729 0.00000 0.00000 0.00000 0.00000 52 20D+2 0.00000 0.00000 0.00000 0.35690 0.00000 53 20D-2 0.00000 0.00000 0.35690 0.00000 0.00000 46 47 48 49 50 (T1U)--V (T1U)--V (T1U)--V (A1G)--V (T1U)--V Eigenvalues -- 7.46485 7.50046 7.50046 47.69351 289.69750 1 1 Br 1S 0.00000 0.00000 0.00000 0.11194 0.00000 2 2S 0.00000 0.00000 0.00000 0.50562 0.00000 3 3S 0.00000 0.00000 0.00000 -3.43249 0.00000 4 4S 0.00000 0.00000 0.00000 5.21415 0.00000 5 5S 0.00000 0.00000 0.00000 -4.08037 0.00000 6 6S 0.00000 0.00000 0.00000 2.11031 0.00000 7 7S 0.00000 0.00000 0.00000 -0.67054 0.00000 8 8S 0.00000 0.00000 0.00000 0.35074 0.00000 9 9S 0.00000 0.00000 0.00000 -0.08685 0.00000 10 9PX 0.00000 0.16967 0.00000 0.00000 0.00000 11 9PY 0.00000 0.00000 0.16967 0.00000 0.00000 12 9PZ 0.17011 0.00000 0.00000 0.00000 -0.02652 13 10PX 0.00000 0.04827 0.00000 0.00000 0.00000 14 10PY 0.00000 0.00000 0.04827 0.00000 0.00000 15 10PZ 0.04831 0.00000 0.00000 0.00000 1.14711 16 11PX 0.00000 0.45050 0.00000 0.00000 0.00000 17 11PY 0.00000 0.00000 0.45050 0.00000 0.00000 18 11PZ 0.45096 0.00000 0.00000 0.00000 -0.86101 19 12PX 0.00000 -1.86086 0.00000 0.00000 0.00000 20 12PY 0.00000 0.00000 -1.86086 0.00000 0.00000 21 12PZ -1.86192 0.00000 0.00000 0.00000 0.68304 22 13PX 0.00000 4.46472 0.00000 0.00000 0.00000 23 13PY 0.00000 0.00000 4.46472 0.00000 0.00000 24 13PZ 4.46403 0.00000 0.00000 0.00000 -0.83617 25 14PX 0.00000 -4.10311 0.00000 0.00000 0.00000 26 14PY 0.00000 0.00000 -4.10311 0.00000 0.00000 27 14PZ -4.10137 0.00000 0.00000 0.00000 0.63521 28 15PX 0.00000 1.61733 0.00000 0.00000 0.00000 29 15PY 0.00000 0.00000 1.61733 0.00000 0.00000 30 15PZ 1.61830 0.00000 0.00000 0.00000 -0.23626 31 16PX 0.00000 -0.59337 0.00000 0.00000 0.00000 32 16PY 0.00000 0.00000 -0.59337 0.00000 0.00000 33 16PZ -0.59459 0.00000 0.00000 0.00000 0.08983 34 17D 0 0.00000 0.00000 0.00000 0.00012 0.00000 35 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 36 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 38 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 39 18D 0 0.00000 0.00000 0.00000 -0.00044 0.00000 40 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000 41 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000 42 18D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 43 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 44 19D 0 0.00000 0.00000 0.00000 0.00036 0.00000 45 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 19D+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 20D 0 0.00000 0.00000 0.00000 -0.00003 0.00000 50 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 20D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 53 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 (T1U)--V (T1U)--V (A1G)--V Eigenvalues -- 289.70406 289.704061020.43650 1 1 Br 1S 0.00000 0.00000 -1.60280 2 2S 0.00000 0.00000 2.05217 3 3S 0.00000 0.00000 -1.93268 4 4S 0.00000 0.00000 1.73417 5 5S 0.00000 0.00000 -1.00945 6 6S 0.00000 0.00000 0.49275 7 7S 0.00000 0.00000 -0.15817 8 8S 0.00000 0.00000 0.08372 9 9S 0.00000 0.00000 -0.02090 10 9PX -0.02652 0.00000 0.00000 11 9PY 0.00000 -0.02652 0.00000 12 9PZ 0.00000 0.00000 0.00000 13 10PX 1.14710 0.00000 0.00000 14 10PY 0.00000 1.14710 0.00000 15 10PZ 0.00000 0.00000 0.00000 16 11PX -0.86102 0.00000 0.00000 17 11PY 0.00000 -0.86102 0.00000 18 11PZ 0.00000 0.00000 0.00000 19 12PX 0.68307 0.00000 0.00000 20 12PY 0.00000 0.68307 0.00000 21 12PZ 0.00000 0.00000 0.00000 22 13PX -0.83622 0.00000 0.00000 23 13PY 0.00000 -0.83622 0.00000 24 13PZ 0.00000 0.00000 0.00000 25 14PX 0.63526 0.00000 0.00000 26 14PY 0.00000 0.63526 0.00000 27 14PZ 0.00000 0.00000 0.00000 28 15PX -0.23626 0.00000 0.00000 29 15PY 0.00000 -0.23626 0.00000 30 15PZ 0.00000 0.00000 0.00000 31 16PX 0.08983 0.00000 0.00000 32 16PY 0.00000 0.08983 0.00000 33 16PZ 0.00000 0.00000 0.00000 34 17D 0 0.00000 0.00000 0.00000 35 17D+1 0.00000 0.00000 0.00000 36 17D-1 0.00000 0.00000 0.00000 37 17D+2 0.00000 0.00000 0.00000 38 17D-2 0.00000 0.00000 0.00000 39 18D 0 0.00000 0.00000 -0.00000 40 18D+1 0.00000 0.00000 0.00000 41 18D-1 0.00000 0.00000 0.00000 42 18D+2 0.00000 0.00000 -0.00000 43 18D-2 0.00000 0.00000 0.00000 44 19D 0 0.00000 0.00000 0.00000 45 19D+1 0.00000 0.00000 0.00000 46 19D-1 0.00000 0.00000 0.00000 47 19D+2 0.00000 0.00000 0.00000 48 19D-2 0.00000 0.00000 0.00000 49 20D 0 0.00000 0.00000 -0.00000 50 20D+1 0.00000 0.00000 0.00000 51 20D-1 0.00000 0.00000 0.00000 52 20D+2 0.00000 0.00000 0.00000 53 20D-2 0.00000 0.00000 0.00000 Beta Molecular Orbital Coefficients: 1 2 3 4 5 (A1G)--O (A1G)--O (T1U)--O (T1U)--O (T1U)--O Eigenvalues -- -482.85331 -62.50746 -56.32624 -56.32302 -56.32302 1 1 Br 1S 0.38999 -0.12879 0.00000 0.00000 0.00000 2 2S 0.67428 -0.37674 0.00000 0.00000 0.00000 3 3S 0.00882 0.62881 0.00000 0.00000 0.00000 4 4S -0.00231 0.49850 0.00000 0.00000 0.00000 5 5S 0.00113 0.04743 0.00000 0.00000 0.00000 6 6S -0.00055 -0.00948 0.00000 0.00000 0.00000 7 7S 0.00018 0.00259 0.00000 0.00000 0.00000 8 8S -0.00009 -0.00135 0.00000 0.00000 0.00000 9 9S 0.00002 0.00034 0.00000 0.00000 0.00000 10 9PX 0.00000 0.00000 0.00000 0.00000 -0.00032 11 9PY 0.00000 0.00000 0.00000 -0.00032 0.00000 12 9PZ 0.00000 0.00000 -0.00032 0.00000 0.00000 13 10PX 0.00000 0.00000 0.00000 0.00000 0.12678 14 10PY 0.00000 0.00000 0.00000 0.12678 0.00000 15 10PZ 0.00000 0.00000 0.12676 0.00000 0.00000 16 11PX 0.00000 0.00000 0.00000 0.00000 0.92385 17 11PY 0.00000 0.00000 0.00000 0.92385 0.00000 18 11PZ 0.00000 0.00000 0.92381 0.00000 0.00000 19 12PX 0.00000 0.00000 0.00000 0.00000 0.03200 20 12PY 0.00000 0.00000 0.00000 0.03200 0.00000 21 12PZ 0.00000 0.00000 0.03211 0.00000 0.00000 22 13PX 0.00000 0.00000 0.00000 0.00000 -0.01458 23 13PY 0.00000 0.00000 0.00000 -0.01458 0.00000 24 13PZ 0.00000 0.00000 -0.01468 0.00000 0.00000 25 14PX 0.00000 0.00000 0.00000 0.00000 0.00889 26 14PY 0.00000 0.00000 0.00000 0.00889 0.00000 27 14PZ 0.00000 0.00000 0.00897 0.00000 0.00000 28 15PX 0.00000 0.00000 0.00000 0.00000 -0.00295 29 15PY 0.00000 0.00000 0.00000 -0.00295 0.00000 30 15PZ 0.00000 0.00000 -0.00298 0.00000 0.00000 31 16PX 0.00000 0.00000 0.00000 0.00000 0.00109 32 16PY 0.00000 0.00000 0.00000 0.00109 0.00000 33 16PZ 0.00000 0.00000 0.00110 0.00000 0.00000 34 17D 0 0.00000 0.00007 0.00000 0.00000 0.00000 35 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 36 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 38 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 39 18D 0 -0.00000 -0.00006 0.00000 0.00000 0.00000 40 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000 41 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000 42 18D+2 -0.00000 -0.00000 0.00000 0.00000 0.00000 43 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 44 19D 0 0.00000 0.00004 0.00000 0.00000 0.00000 45 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 19D+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 20D 0 -0.00000 -0.00001 0.00000 0.00000 0.00000 50 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 20D+2 -0.00000 -0.00000 0.00000 0.00000 0.00000 53 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (A1G)--O (T1U)--O (T1U)--O (T1U)--O (EG)--O Eigenvalues -- -8.72431 -6.55526 -6.54196 -6.54196 -2.66574 1 1 Br 1S 0.05145 0.00000 0.00000 0.00000 -0.00014 2 2S 0.16470 0.00000 0.00000 0.00000 -0.00045 3 3S -0.42160 0.00000 0.00000 0.00000 0.00111 4 4S -0.45500 0.00000 0.00000 0.00000 0.00189 5 5S 0.65934 0.00000 0.00000 0.00000 -0.00457 6 6S 0.63312 0.00000 0.00000 0.00000 0.00105 7 7S 0.03279 0.00000 0.00000 0.00000 0.00087 8 8S -0.01070 0.00000 0.00000 0.00000 -0.00113 9 9S 0.00237 0.00000 0.00000 0.00000 0.00018 10 9PX 0.00000 0.00000 -0.00009 0.00000 0.00000 11 9PY 0.00000 0.00000 0.00000 -0.00009 0.00000 12 9PZ 0.00000 -0.00005 0.00000 0.00000 0.00000 13 10PX 0.00000 0.00000 -0.05243 0.00000 0.00000 14 10PY 0.00000 0.00000 0.00000 -0.05243 0.00000 15 10PZ 0.00000 -0.05236 0.00000 0.00000 0.00000 16 11PX 0.00000 0.00000 -0.42330 0.00000 0.00000 17 11PY 0.00000 0.00000 0.00000 -0.42330 0.00000 18 11PZ 0.00000 -0.42279 0.00000 0.00000 0.00000 19 12PX 0.00000 0.00000 0.87958 0.00000 0.00000 20 12PY 0.00000 0.00000 0.00000 0.87958 0.00000 21 12PZ 0.00000 0.87759 0.00000 0.00000 0.00000 22 13PX 0.00000 0.00000 0.24735 0.00000 0.00000 23 13PY 0.00000 0.00000 0.00000 0.24735 0.00000 24 13PZ 0.00000 0.24997 0.00000 0.00000 0.00000 25 14PX 0.00000 0.00000 0.03179 0.00000 0.00000 26 14PY 0.00000 0.00000 0.00000 0.03179 0.00000 27 14PZ 0.00000 0.03091 0.00000 0.00000 0.00000 28 15PX 0.00000 0.00000 0.00085 0.00000 0.00000 29 15PY 0.00000 0.00000 0.00000 0.00085 0.00000 30 15PZ 0.00000 0.00118 0.00000 0.00000 0.00000 31 16PX 0.00000 0.00000 0.00023 0.00000 0.00000 32 16PY 0.00000 0.00000 0.00000 0.00023 0.00000 33 16PZ 0.00000 0.00009 0.00000 0.00000 0.00000 34 17D 0 0.00115 0.00000 0.00000 0.00000 0.81059 35 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 36 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 38 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 39 18D 0 0.00165 0.00000 0.00000 0.00000 0.28253 40 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000 41 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000 42 18D+2 0.00000 0.00000 0.00000 0.00000 0.00000 43 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 44 19D 0 -0.00081 0.00000 0.00000 0.00000 0.04276 45 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 19D+2 -0.00000 0.00000 0.00000 0.00000 0.00000 48 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 20D 0 0.00006 0.00000 0.00000 0.00000 0.01604 50 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 20D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (T2G)--O (T2G)--O (T2G)--O (EG)--O (T2G)--O Eigenvalues -- -2.66202 -2.66202 -2.65044 -2.65044 -0.75604 1 1 Br 1S 0.00000 0.00000 0.00000 0.00000 -0.01682 2 2S 0.00000 0.00000 0.00000 0.00000 -0.05437 3 3S 0.00000 0.00000 0.00000 -0.00000 0.14639 4 4S 0.00000 0.00000 0.00000 0.00000 0.18160 5 5S 0.00000 0.00000 0.00000 -0.00000 -0.35876 6 6S 0.00000 0.00000 0.00000 0.00000 -0.44168 7 7S 0.00000 0.00000 0.00000 -0.00000 0.84091 8 8S 0.00000 0.00000 0.00000 0.00000 0.39130 9 9S 0.00000 0.00000 0.00000 -0.00000 0.00378 10 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 14PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 14PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 14PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 15PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 15PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 15PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 16PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 16PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 16PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 17D 0 0.00000 0.00000 0.00000 -0.00000 0.00050 35 17D+1 0.81074 0.00000 0.00000 0.00000 0.00000 36 17D-1 0.00000 0.81074 0.00000 0.00000 0.00000 37 17D+2 0.00000 0.00000 0.00000 0.81127 0.00000 38 17D-2 0.00000 0.00000 0.81127 0.00000 0.00000 39 18D 0 0.00000 0.00000 0.00000 -0.00000 0.00253 40 18D+1 0.28189 0.00000 0.00000 0.00000 0.00000 41 18D-1 0.00000 0.28189 0.00000 0.00000 0.00000 42 18D+2 0.00000 0.00000 0.00000 0.28023 -0.00000 43 18D-2 0.00000 0.00000 0.28023 0.00000 0.00000 44 19D 0 0.00000 0.00000 0.00000 -0.00000 -0.00355 45 19D+1 0.04333 0.00000 0.00000 0.00000 0.00000 46 19D-1 0.00000 0.04333 0.00000 0.00000 0.00000 47 19D+2 0.00000 0.00000 0.00000 0.04455 0.00000 48 19D-2 0.00000 0.00000 0.04455 0.00000 0.00000 49 20D 0 0.00000 0.00000 0.00000 -0.00000 -0.00573 50 20D+1 0.01617 0.00000 0.00000 0.00000 0.00000 51 20D-1 0.00000 0.01617 0.00000 0.00000 0.00000 52 20D+2 0.00000 0.00000 0.00000 0.01642 -0.00000 53 20D-2 0.00000 0.00000 0.01642 0.00000 0.00000 16 17 18 19 20 O O V (A1G)--V V Eigenvalues -- -0.31289 -0.31289 -0.24003 0.00664 0.05012 1 1 Br 1S 0.00000 0.00000 0.00000 0.00458 0.00000 2 2S 0.00000 0.00000 0.00000 0.01477 0.00000 3 3S 0.00000 0.00000 0.00000 -0.03943 0.00000 4 4S 0.00000 0.00000 0.00000 -0.05260 0.00000 5 5S 0.00000 0.00000 0.00000 0.10956 0.00000 6 6S 0.00000 0.00000 0.00000 0.11603 0.00000 7 7S 0.00000 0.00000 0.00000 -0.23624 0.00000 8 8S 0.00000 0.00000 0.00000 -0.62043 0.00000 9 9S 0.00000 0.00000 0.00000 1.33983 0.00000 10 9PX 0.02307 0.00000 0.00000 0.00000 1.22639 11 9PY 0.00000 0.02307 0.00000 0.00000 0.00000 12 9PZ 0.00000 0.00000 0.03963 0.00000 0.00000 13 10PX 0.01416 0.00000 0.00000 0.00000 -0.00423 14 10PY 0.00000 0.01416 0.00000 0.00000 0.00000 15 10PZ 0.00000 0.00000 0.01385 0.00000 0.00000 16 11PX 0.11684 0.00000 0.00000 0.00000 -0.03470 17 11PY 0.00000 0.11684 0.00000 0.00000 0.00000 18 11PZ 0.00000 0.00000 0.11428 0.00000 0.00000 19 12PX -0.30568 0.00000 0.00000 0.00000 0.09031 20 12PY 0.00000 -0.30568 0.00000 0.00000 0.00000 21 12PZ 0.00000 0.00000 -0.29869 0.00000 0.00000 22 13PX -0.11263 0.00000 0.00000 0.00000 0.05302 23 13PY 0.00000 -0.11263 0.00000 0.00000 0.00000 24 13PZ 0.00000 0.00000 -0.10955 0.00000 0.00000 25 14PX 0.25720 0.00000 0.00000 0.00000 -0.12675 26 14PY 0.00000 0.25720 0.00000 0.00000 0.00000 27 14PZ 0.00000 0.00000 0.24947 0.00000 0.00000 28 15PX 0.57685 0.00000 0.00000 0.00000 -0.11770 29 15PY 0.00000 0.57685 0.00000 0.00000 0.00000 30 15PZ 0.00000 0.00000 0.55241 0.00000 0.00000 31 16PX 0.36330 0.00000 0.00000 0.00000 -0.43786 32 16PY 0.00000 0.36330 0.00000 0.00000 0.00000 33 16PZ 0.00000 0.00000 0.38620 0.00000 0.00000 34 17D 0 0.00000 0.00000 0.00000 0.00046 0.00000 35 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 36 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 38 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 39 18D 0 0.00000 0.00000 0.00000 0.00053 0.00000 40 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000 41 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000 42 18D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 43 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 44 19D 0 0.00000 0.00000 0.00000 -0.00160 0.00000 45 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 19D+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 20D 0 0.00000 0.00000 0.00000 0.00233 0.00000 50 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 20D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 V V (T2G)--V (T2G)--V (T2G)--V Eigenvalues -- 0.05012 0.05072 0.30455 0.30455 0.30458 1 1 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 2 2S 0.00000 0.00000 0.00000 0.00000 0.00000 3 3S 0.00000 0.00000 0.00000 0.00000 0.00000 4 4S 0.00000 0.00000 0.00000 0.00000 0.00000 5 5S 0.00000 0.00000 0.00000 0.00000 0.00000 6 6S 0.00000 0.00000 0.00000 0.00000 0.00000 7 7S 0.00000 0.00000 0.00000 0.00000 0.00000 8 8S 0.00000 0.00000 0.00000 0.00000 0.00000 9 9S 0.00000 0.00000 0.00000 0.00000 0.00000 10 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 9PY 1.22639 0.00000 0.00000 0.00000 0.00000 12 9PZ 0.00000 1.22734 0.00000 0.00000 0.00000 13 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 10PY -0.00423 0.00000 0.00000 0.00000 0.00000 15 10PZ 0.00000 -0.00456 0.00000 0.00000 0.00000 16 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 11PY -0.03470 0.00000 0.00000 0.00000 0.00000 18 11PZ 0.00000 -0.03748 0.00000 0.00000 0.00000 19 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 12PY 0.09031 0.00000 0.00000 0.00000 0.00000 21 12PZ 0.00000 0.09755 0.00000 0.00000 0.00000 22 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 13PY 0.05302 0.00000 0.00000 0.00000 0.00000 24 13PZ 0.00000 0.05509 0.00000 0.00000 0.00000 25 14PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 14PY -0.12675 0.00000 0.00000 0.00000 0.00000 27 14PZ 0.00000 -0.13130 0.00000 0.00000 0.00000 28 15PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 15PY -0.11770 0.00000 0.00000 0.00000 0.00000 30 15PZ 0.00000 -0.13080 0.00000 0.00000 0.00000 31 16PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 16PY -0.43786 0.00000 0.00000 0.00000 0.00000 33 16PZ 0.00000 -0.45138 0.00000 0.00000 0.00000 34 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 35 17D+1 0.00000 0.00000 0.00000 -0.16502 0.00000 36 17D-1 0.00000 0.00000 -0.16502 0.00000 0.00000 37 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 38 17D-2 0.00000 0.00000 0.00000 0.00000 -0.16593 39 18D 0 0.00000 0.00000 0.00000 0.00000 0.00000 40 18D+1 0.00000 0.00000 0.00000 -0.01148 0.00000 41 18D-1 0.00000 0.00000 -0.01148 0.00000 0.00000 42 18D+2 0.00000 0.00000 0.00000 0.00000 0.00000 43 18D-2 0.00000 0.00000 0.00000 0.00000 -0.01360 44 19D 0 0.00000 0.00000 0.00000 0.00000 0.00000 45 19D+1 0.00000 0.00000 0.00000 0.07010 0.00000 46 19D-1 0.00000 0.00000 0.07010 0.00000 0.00000 47 19D+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 19D-2 0.00000 0.00000 0.00000 0.00000 0.07433 49 20D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 20D+1 0.00000 0.00000 0.00000 0.96373 0.00000 51 20D-1 0.00000 0.00000 0.96373 0.00000 0.00000 52 20D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 20D-2 0.00000 0.00000 0.00000 0.00000 0.96210 26 27 28 29 30 (T2G)--V (T2G)--V V V V Eigenvalues -- 0.30458 0.30849 0.40107 0.40228 0.40228 1 1 Br 1S 0.00000 -0.00006 0.00000 0.00000 0.00000 2 2S 0.00000 -0.00020 0.00000 0.00000 0.00000 3 3S -0.00000 0.00042 0.00000 0.00000 0.00000 4 4S -0.00000 0.00121 0.00000 0.00000 0.00000 5 5S 0.00000 -0.00314 0.00000 0.00000 0.00000 6 6S 0.00000 0.00173 0.00000 0.00000 0.00000 7 7S -0.00000 -0.00779 0.00000 0.00000 0.00000 8 8S 0.00000 0.01871 0.00000 0.00000 0.00000 9 9S -0.00000 -0.00735 0.00000 0.00000 0.00000 10 9PX 0.00000 0.00000 0.00000 -0.87842 0.00000 11 9PY 0.00000 0.00000 0.00000 0.00000 -0.87842 12 9PZ 0.00000 0.00000 -0.87636 0.00000 0.00000 13 10PX 0.00000 0.00000 0.00000 -0.01083 0.00000 14 10PY 0.00000 0.00000 0.00000 0.00000 -0.01083 15 10PZ 0.00000 0.00000 -0.01110 0.00000 0.00000 16 11PX 0.00000 0.00000 0.00000 -0.09131 0.00000 17 11PY 0.00000 0.00000 0.00000 0.00000 -0.09131 18 11PZ 0.00000 0.00000 -0.09359 0.00000 0.00000 19 12PX 0.00000 0.00000 0.00000 0.25656 0.00000 20 12PY 0.00000 0.00000 0.00000 0.00000 0.25656 21 12PZ 0.00000 0.00000 0.26243 0.00000 0.00000 22 13PX 0.00000 0.00000 0.00000 -0.05448 0.00000 23 13PY 0.00000 0.00000 0.00000 0.00000 -0.05448 24 13PZ 0.00000 0.00000 -0.05287 0.00000 0.00000 25 14PX 0.00000 0.00000 0.00000 0.10213 0.00000 26 14PY 0.00000 0.00000 0.00000 0.00000 0.10213 27 14PZ 0.00000 0.00000 0.09887 0.00000 0.00000 28 15PX 0.00000 0.00000 0.00000 -1.43470 0.00000 29 15PY 0.00000 0.00000 0.00000 0.00000 -1.43470 30 15PZ 0.00000 0.00000 -1.44654 0.00000 0.00000 31 16PX 0.00000 0.00000 0.00000 2.02977 0.00000 32 16PY 0.00000 0.00000 0.00000 0.00000 2.02977 33 16PZ 0.00000 0.00000 2.02259 0.00000 0.00000 34 17D 0 0.00000 -0.16479 0.00000 0.00000 0.00000 35 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 36 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 17D+2 -0.16593 -0.00000 0.00000 0.00000 0.00000 38 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 39 18D 0 0.00000 -0.01034 0.00000 0.00000 0.00000 40 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000 41 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000 42 18D+2 -0.01360 0.00000 0.00000 0.00000 0.00000 43 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 44 19D 0 -0.00000 0.06844 0.00000 0.00000 0.00000 45 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 19D+2 0.07433 -0.00000 0.00000 0.00000 0.00000 48 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 20D 0 -0.00000 0.96424 0.00000 0.00000 0.00000 50 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 20D+2 0.96210 0.00000 0.00000 0.00000 0.00000 53 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 (A1G)--V (T2G)--V (T2G)--V (EG)--V (T2G)--V Eigenvalues -- 0.51031 1.77447 1.77447 1.77498 1.78033 1 1 Br 1S 0.01313 0.00000 0.00000 0.00003 0.00000 2 2S 0.04328 0.00000 0.00000 0.00011 0.00000 3 3S -0.12480 0.00000 0.00000 -0.00045 0.00000 4 4S -0.11334 0.00000 0.00000 0.00029 0.00000 5 5S 0.18680 0.00000 0.00000 -0.00114 0.00000 6 6S 0.65435 0.00000 0.00000 0.00414 0.00000 7 7S -2.53615 0.00000 0.00000 -0.01115 0.00000 8 8S 2.81505 0.00000 0.00000 0.01202 0.00000 9 9S -0.97906 0.00000 0.00000 -0.00272 0.00000 10 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 14PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 14PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 14PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 15PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 15PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 15PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 16PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 16PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 16PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 17D 0 0.00349 0.00000 0.00000 -0.35498 0.00000 35 17D+1 0.00000 0.00000 -0.35444 0.00000 0.00000 36 17D-1 0.00000 -0.35444 0.00000 0.00000 0.00000 37 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 38 17D-2 0.00000 0.00000 0.00000 0.00000 -0.35344 39 18D 0 0.00132 0.00000 0.00000 -0.59392 0.00000 40 18D+1 0.00000 0.00000 -0.59539 0.00000 0.00000 41 18D-1 0.00000 -0.59539 0.00000 0.00000 0.00000 42 18D+2 0.00000 0.00000 0.00000 0.00000 0.00000 43 18D-2 0.00000 0.00000 0.00000 0.00000 -0.59693 44 19D 0 -0.00611 0.00000 0.00000 1.64784 0.00000 45 19D+1 0.00000 0.00000 1.64901 0.00000 0.00000 46 19D-1 0.00000 1.64901 0.00000 0.00000 0.00000 47 19D+2 -0.00000 0.00000 0.00000 -0.00000 0.00000 48 19D-2 0.00000 0.00000 0.00000 0.00000 1.65018 49 20D 0 -0.00231 0.00000 0.00000 -0.67950 0.00000 50 20D+1 0.00000 0.00000 -0.68033 0.00000 0.00000 51 20D-1 0.00000 -0.68033 0.00000 0.00000 0.00000 52 20D+2 -0.00000 0.00000 0.00000 0.00000 0.00000 53 20D-2 0.00000 0.00000 0.00000 0.00000 -0.68271 36 37 38 39 40 (EG)--V (T1U)--V (T1U)--V (T1U)--V (T2G)--V Eigenvalues -- 1.78033 1.94397 1.95240 1.95240 6.13330 1 1 Br 1S 0.00000 0.00000 0.00000 0.00000 -0.00216 2 2S 0.00000 0.00000 0.00000 0.00000 -0.00640 3 3S -0.00000 0.00000 0.00000 0.00000 0.01149 4 4S -0.00000 0.00000 0.00000 0.00000 0.05829 5 5S 0.00000 0.00000 0.00000 0.00000 -0.19328 6 6S -0.00000 0.00000 0.00000 0.00000 0.18642 7 7S 0.00000 0.00000 0.00000 0.00000 -0.09525 8 8S -0.00000 0.00000 0.00000 0.00000 0.05253 9 9S -0.00000 0.00000 0.00000 0.00000 -0.01310 10 9PX 0.00000 0.00000 -0.36708 0.00000 0.00000 11 9PY 0.00000 0.00000 0.00000 -0.36708 0.00000 12 9PZ 0.00000 -0.36733 0.00000 0.00000 0.00000 13 10PX 0.00000 0.00000 0.02062 0.00000 0.00000 14 10PY 0.00000 0.00000 0.00000 0.02062 0.00000 15 10PZ 0.00000 0.02070 0.00000 0.00000 0.00000 16 11PX 0.00000 0.00000 0.16262 0.00000 0.00000 17 11PY 0.00000 0.00000 0.00000 0.16262 0.00000 18 11PZ 0.00000 0.16332 0.00000 0.00000 0.00000 19 12PX 0.00000 0.00000 -0.39825 0.00000 0.00000 20 12PY 0.00000 0.00000 0.00000 -0.39825 0.00000 21 12PZ 0.00000 -0.40009 0.00000 0.00000 0.00000 22 13PX 0.00000 0.00000 -1.10536 0.00000 0.00000 23 13PY 0.00000 0.00000 0.00000 -1.10536 0.00000 24 13PZ 0.00000 -1.10452 0.00000 0.00000 0.00000 25 14PX 0.00000 0.00000 3.11097 0.00000 0.00000 26 14PY 0.00000 0.00000 0.00000 3.11097 0.00000 27 14PZ 0.00000 3.11030 0.00000 0.00000 0.00000 28 15PX 0.00000 0.00000 -2.62771 0.00000 0.00000 29 15PY 0.00000 0.00000 0.00000 -2.62771 0.00000 30 15PZ 0.00000 -2.62550 0.00000 0.00000 0.00000 31 16PX 0.00000 0.00000 1.24325 0.00000 0.00000 32 16PY 0.00000 0.00000 0.00000 1.24325 0.00000 33 16PZ 0.00000 1.24302 0.00000 0.00000 0.00000 34 17D 0 -0.00000 0.00000 0.00000 0.00000 -0.84462 35 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 36 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 17D+2 -0.35344 0.00000 0.00000 0.00000 0.00000 38 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 39 18D 0 -0.00000 0.00000 0.00000 0.00000 2.67739 40 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000 41 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000 42 18D+2 -0.59693 0.00000 0.00000 0.00000 -0.00000 43 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 44 19D 0 0.00000 0.00000 0.00000 0.00000 -2.20090 45 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 19D+2 1.65018 0.00000 0.00000 0.00000 0.00000 48 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 20D 0 -0.00000 0.00000 0.00000 0.00000 0.35669 50 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 20D+2 -0.68271 0.00000 0.00000 0.00000 -0.00000 53 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 41 42 43 44 45 (T2G)--V (T2G)--V (T2G)--V (T2G)--V (T2G)--V Eigenvalues -- 6.13656 6.13656 6.14998 6.14998 6.37383 1 1 Br 1S 0.00000 0.00000 0.00000 -0.00000 0.04506 2 2S 0.00000 0.00000 0.00000 -0.00000 0.13398 3 3S 0.00000 0.00000 0.00000 0.00000 -0.24446 4 4S 0.00000 0.00000 0.00000 0.00000 -1.20846 5 5S 0.00000 0.00000 0.00000 -0.00000 4.02893 6 6S 0.00000 0.00000 0.00000 0.00000 -3.87735 7 7S 0.00000 0.00000 0.00000 -0.00000 1.94275 8 8S 0.00000 0.00000 0.00000 0.00000 -1.07007 9 9S 0.00000 0.00000 0.00000 -0.00000 0.26408 10 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 14PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 14PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 14PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 15PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 15PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 15PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 16PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 16PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 16PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 17D 0 0.00000 0.00000 0.00000 -0.00000 -0.04007 35 17D+1 0.00000 -0.84562 0.00000 0.00000 0.00000 36 17D-1 -0.84562 0.00000 0.00000 0.00000 0.00000 37 17D+2 0.00000 0.00000 0.00000 -0.84535 -0.00000 38 17D-2 0.00000 0.00000 -0.84535 0.00000 0.00000 39 18D 0 0.00000 0.00000 0.00000 0.00000 0.12829 40 18D+1 0.00000 2.68020 0.00000 0.00000 0.00000 41 18D-1 2.68020 0.00000 0.00000 0.00000 0.00000 42 18D+2 0.00000 0.00000 0.00000 2.68002 0.00000 43 18D-2 0.00000 0.00000 2.68002 0.00000 0.00000 44 19D 0 0.00000 0.00000 0.00000 -0.00000 -0.10477 45 19D+1 0.00000 -2.20246 0.00000 0.00000 0.00000 46 19D-1 -2.20246 0.00000 0.00000 0.00000 0.00000 47 19D+2 0.00000 0.00000 0.00000 -2.20142 -0.00000 48 19D-2 0.00000 0.00000 -2.20142 0.00000 0.00000 49 20D 0 0.00000 0.00000 0.00000 0.00000 0.01720 50 20D+1 0.00000 0.35697 0.00000 0.00000 0.00000 51 20D-1 0.35697 0.00000 0.00000 0.00000 0.00000 52 20D+2 0.00000 0.00000 0.00000 0.35682 0.00000 53 20D-2 0.00000 0.00000 0.35682 0.00000 0.00000 46 47 48 49 50 (T1U)--V (T1U)--V (T1U)--V (A1G)--V (T1U)--V Eigenvalues -- 7.49267 7.50632 7.50632 47.69740 289.70528 1 1 Br 1S 0.00000 0.00000 0.00000 0.11194 0.00000 2 2S 0.00000 0.00000 0.00000 0.50562 0.00000 3 3S 0.00000 0.00000 0.00000 -3.43250 0.00000 4 4S 0.00000 0.00000 0.00000 5.21420 0.00000 5 5S 0.00000 0.00000 0.00000 -4.08055 0.00000 6 6S 0.00000 0.00000 0.00000 2.11053 0.00000 7 7S 0.00000 0.00000 0.00000 -0.67064 0.00000 8 8S 0.00000 0.00000 0.00000 0.35075 0.00000 9 9S 0.00000 0.00000 0.00000 -0.08685 0.00000 10 9PX 0.00000 0.16960 0.00000 0.00000 0.00000 11 9PY 0.00000 0.00000 0.16960 0.00000 0.00000 12 9PZ 0.16975 0.00000 0.00000 0.00000 -0.02652 13 10PX 0.00000 0.04825 0.00000 0.00000 0.00000 14 10PY 0.00000 0.00000 0.04825 0.00000 0.00000 15 10PZ 0.04828 0.00000 0.00000 0.00000 1.14711 16 11PX 0.00000 0.45038 0.00000 0.00000 0.00000 17 11PY 0.00000 0.00000 0.45038 0.00000 0.00000 18 11PZ 0.45068 0.00000 0.00000 0.00000 -0.86099 19 12PX 0.00000 -1.86053 0.00000 0.00000 0.00000 20 12PY 0.00000 0.00000 -1.86053 0.00000 0.00000 21 12PZ -1.86103 0.00000 0.00000 0.00000 0.68304 22 13PX 0.00000 4.46511 0.00000 0.00000 0.00000 23 13PY 0.00000 0.00000 4.46511 0.00000 0.00000 24 13PZ 4.46525 0.00000 0.00000 0.00000 -0.83619 25 14PX 0.00000 -4.10427 0.00000 0.00000 0.00000 26 14PY 0.00000 0.00000 -4.10427 0.00000 0.00000 27 14PZ -4.10521 0.00000 0.00000 0.00000 0.63524 28 15PX 0.00000 1.61729 0.00000 0.00000 0.00000 29 15PY 0.00000 0.00000 1.61729 0.00000 0.00000 30 15PZ 1.61786 0.00000 0.00000 0.00000 -0.23626 31 16PX 0.00000 -0.59315 0.00000 0.00000 0.00000 32 16PY 0.00000 0.00000 -0.59315 0.00000 0.00000 33 16PZ -0.59356 0.00000 0.00000 0.00000 0.08983 34 17D 0 0.00000 0.00000 0.00000 0.00008 0.00000 35 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 36 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 38 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 39 18D 0 0.00000 0.00000 0.00000 -0.00017 0.00000 40 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000 41 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000 42 18D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 43 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 44 19D 0 0.00000 0.00000 0.00000 0.00010 0.00000 45 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 19D+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 20D 0 0.00000 0.00000 0.00000 -0.00001 0.00000 50 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 20D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 53 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 51 52 53 (T1U)--V (T1U)--V (A1G)--V Eigenvalues -- 289.70545 289.705451020.43870 1 1 Br 1S 0.00000 0.00000 -1.60280 2 2S 0.00000 0.00000 2.05217 3 3S 0.00000 0.00000 -1.93268 4 4S 0.00000 0.00000 1.73417 5 5S 0.00000 0.00000 -1.00945 6 6S 0.00000 0.00000 0.49275 7 7S 0.00000 0.00000 -0.15817 8 8S 0.00000 0.00000 0.08372 9 9S 0.00000 0.00000 -0.02090 10 9PX -0.02652 0.00000 0.00000 11 9PY 0.00000 -0.02652 0.00000 12 9PZ 0.00000 0.00000 0.00000 13 10PX 1.14710 0.00000 0.00000 14 10PY 0.00000 1.14710 0.00000 15 10PZ 0.00000 0.00000 0.00000 16 11PX -0.86102 0.00000 0.00000 17 11PY 0.00000 -0.86102 0.00000 18 11PZ 0.00000 0.00000 0.00000 19 12PX 0.68307 0.00000 0.00000 20 12PY 0.00000 0.68307 0.00000 21 12PZ 0.00000 0.00000 0.00000 22 13PX -0.83623 0.00000 0.00000 23 13PY 0.00000 -0.83623 0.00000 24 13PZ 0.00000 0.00000 0.00000 25 14PX 0.63526 0.00000 0.00000 26 14PY 0.00000 0.63526 0.00000 27 14PZ 0.00000 0.00000 0.00000 28 15PX -0.23627 0.00000 0.00000 29 15PY 0.00000 -0.23627 0.00000 30 15PZ 0.00000 0.00000 0.00000 31 16PX 0.08983 0.00000 0.00000 32 16PY 0.00000 0.08983 0.00000 33 16PZ 0.00000 0.00000 0.00000 34 17D 0 0.00000 0.00000 0.00000 35 17D+1 0.00000 0.00000 0.00000 36 17D-1 0.00000 0.00000 0.00000 37 17D+2 0.00000 0.00000 0.00000 38 17D-2 0.00000 0.00000 0.00000 39 18D 0 0.00000 0.00000 -0.00000 40 18D+1 0.00000 0.00000 0.00000 41 18D-1 0.00000 0.00000 0.00000 42 18D+2 0.00000 0.00000 -0.00000 43 18D-2 0.00000 0.00000 0.00000 44 19D 0 0.00000 0.00000 0.00000 45 19D+1 0.00000 0.00000 0.00000 46 19D-1 0.00000 0.00000 0.00000 47 19D+2 0.00000 0.00000 0.00000 48 19D-2 0.00000 0.00000 0.00000 49 20D 0 0.00000 0.00000 -0.00000 50 20D+1 0.00000 0.00000 0.00000 51 20D-1 0.00000 0.00000 0.00000 52 20D+2 0.00000 0.00000 0.00000 53 20D-2 0.00000 0.00000 0.00000 Alpha Density Matrix: 1 2 3 4 5 1 1 Br 1S 0.17161 2 2S 0.32087 0.62667 3 3S -0.10170 -0.30836 0.59475 4 4S -0.09153 -0.27407 0.53164 0.48787 5 5S 0.03420 0.11071 -0.30002 -0.34000 0.56200 6 6S 0.04109 0.13176 -0.33842 -0.37324 0.57519 7 7S -0.01276 -0.04134 0.11159 0.13833 -0.27643 8 8S -0.00696 -0.02248 0.06075 0.07425 -0.14446 9 9S 0.00010 0.00031 -0.00087 -0.00101 0.00176 10 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 14PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 14PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 14PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 15PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 15PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 15PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 16PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 16PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 16PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 17D 0 0.00008 0.00028 -0.00082 -0.00077 0.00141 35 17D+1 0.00000 0.00000 -0.00000 -0.00000 0.00000 36 17D-1 -0.00000 -0.00000 0.00000 0.00000 -0.00000 37 17D+2 0.00000 0.00000 -0.00000 0.00000 -0.00000 38 17D-2 0.00000 0.00000 -0.00000 0.00000 -0.00000 39 18D 0 0.00020 0.00064 -0.00168 -0.00190 0.00336 40 18D+1 0.00000 0.00000 -0.00000 -0.00000 0.00000 41 18D-1 -0.00000 -0.00000 0.00000 0.00000 -0.00000 42 18D+2 -0.00000 -0.00000 0.00000 0.00000 0.00000 43 18D-2 -0.00000 -0.00000 0.00000 0.00000 0.00000 44 19D 0 -0.00040 -0.00129 0.00346 0.00423 -0.00816 45 19D+1 -0.00000 -0.00000 0.00000 0.00000 -0.00000 46 19D-1 0.00000 0.00000 -0.00000 -0.00000 0.00000 47 19D+2 0.00000 0.00000 -0.00000 0.00000 -0.00000 48 19D-2 0.00000 0.00000 -0.00000 0.00000 -0.00000 49 20D 0 -0.00032 -0.00105 0.00284 0.00349 -0.00686 50 20D+1 -0.00000 -0.00000 0.00000 0.00000 -0.00000 51 20D-1 0.00000 0.00000 -0.00000 -0.00000 0.00000 52 20D+2 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 53 20D-2 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 6 7 8 9 10 6 6S 0.60177 7 7S -0.35954 0.71897 8 8S -0.18177 0.32934 0.15158 9 9S 0.00172 -0.00026 -0.00019 0.00001 10 9PX 0.00000 0.00000 0.00000 0.00000 0.00034 11 9PY 0.00000 0.00000 0.00000 0.00000 -0.00000 12 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 13 10PX 0.00000 0.00000 0.00000 0.00000 0.00023 14 10PY 0.00000 0.00000 0.00000 0.00000 -0.00000 15 10PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 16 11PX 0.00000 0.00000 0.00000 0.00000 0.00193 17 11PY 0.00000 0.00000 0.00000 0.00000 -0.00000 18 11PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 19 12PX 0.00000 0.00000 0.00000 0.00000 -0.00580 20 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 13PX 0.00000 0.00000 0.00000 0.00000 -0.00214 23 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 14PX 0.00000 0.00000 0.00000 0.00000 0.00478 26 14PY 0.00000 0.00000 0.00000 0.00000 -0.00000 27 14PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 28 15PX 0.00000 0.00000 0.00000 0.00000 0.01091 29 15PY 0.00000 0.00000 0.00000 0.00000 -0.00000 30 15PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 31 16PX 0.00000 0.00000 0.00000 0.00000 0.00654 32 16PY 0.00000 0.00000 0.00000 0.00000 -0.00000 33 16PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 34 17D 0 0.00342 -0.00426 -0.00570 0.00030 0.00000 35 17D+1 0.00000 -0.00000 -0.00000 0.00000 0.00000 36 17D-1 -0.00000 0.00000 0.00000 -0.00000 0.00000 37 17D+2 0.00000 -0.00000 0.00000 0.00000 0.00000 38 17D-2 0.00000 -0.00000 0.00000 0.00000 0.00000 39 18D 0 0.00466 -0.00693 -0.00450 0.00011 0.00000 40 18D+1 0.00000 -0.00000 -0.00000 0.00000 0.00000 41 18D-1 -0.00000 0.00000 0.00000 -0.00000 0.00000 42 18D+2 0.00000 -0.00000 -0.00000 0.00000 0.00000 43 18D-2 0.00000 -0.00000 -0.00000 0.00000 0.00000 44 19D 0 -0.01024 0.01902 0.00853 0.00001 0.00000 45 19D+1 -0.00000 0.00000 0.00000 0.00000 0.00000 46 19D-1 0.00000 -0.00000 -0.00000 -0.00000 0.00000 47 19D+2 -0.00000 0.00000 0.00000 -0.00000 0.00000 48 19D-2 -0.00000 0.00000 0.00000 -0.00000 0.00000 49 20D 0 -0.00872 0.01652 0.00751 -0.00000 0.00000 50 20D+1 -0.00000 0.00000 0.00000 -0.00000 0.00000 51 20D-1 0.00000 -0.00000 -0.00000 0.00000 0.00000 52 20D+2 0.00000 -0.00000 -0.00000 0.00000 0.00000 53 20D-2 0.00000 -0.00000 -0.00000 0.00000 0.00000 11 12 13 14 15 11 9PY 0.00034 12 9PZ 0.00000 0.00005 13 10PX -0.00000 -0.00000 0.01902 14 10PY 0.00023 0.00000 0.00000 0.01902 15 10PZ 0.00000 0.00006 0.00000 -0.00000 0.01903 16 11PX -0.00000 -0.00000 0.14099 0.00000 0.00000 17 11PY 0.00193 0.00000 0.00000 0.14099 -0.00000 18 11PZ 0.00000 0.00057 0.00000 -0.00000 0.14101 19 12PX 0.00000 0.00000 -0.04643 0.00000 -0.00000 20 12PY -0.00580 -0.00000 0.00000 -0.04643 0.00000 21 12PZ -0.00000 -0.00224 -0.00000 0.00000 -0.04648 22 13PX 0.00000 0.00000 -0.01642 -0.00000 -0.00000 23 13PY -0.00214 -0.00000 -0.00000 -0.01642 0.00000 24 13PZ -0.00000 -0.00084 -0.00000 0.00000 -0.01653 25 14PX -0.00000 -0.00000 0.00310 0.00000 0.00000 26 14PY 0.00478 0.00000 0.00000 0.00310 -0.00000 27 14PZ 0.00000 0.00178 0.00000 -0.00000 0.00317 28 15PX -0.00000 -0.00000 0.00797 -0.00000 0.00000 29 15PY 0.01091 0.00000 -0.00000 0.00797 -0.00000 30 15PZ 0.00000 0.00421 0.00000 -0.00000 0.00851 31 16PX -0.00000 -0.00000 0.00515 0.00000 -0.00000 32 16PY 0.00654 0.00000 0.00000 0.00515 0.00000 33 16PZ 0.00000 0.00223 -0.00000 0.00000 0.00486 34 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 35 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 36 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 38 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 39 18D 0 0.00000 0.00000 0.00000 0.00000 0.00000 40 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000 41 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000 42 18D+2 0.00000 0.00000 0.00000 0.00000 0.00000 43 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 44 19D 0 0.00000 0.00000 0.00000 0.00000 0.00000 45 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 19D+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 20D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 20D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 11PX 1.04648 17 11PY -0.00000 1.04648 18 11PZ 0.00000 -0.00000 1.04665 19 12PX -0.37889 0.00000 -0.00000 0.86917 20 12PY 0.00000 -0.37889 0.00000 0.00000 0.86917 21 12PZ -0.00000 0.00000 -0.37929 0.00000 -0.00000 22 13PX -0.13139 -0.00000 -0.00000 0.25179 0.00000 23 13PY -0.00000 -0.13139 0.00000 0.00000 0.25179 24 13PZ -0.00000 0.00000 -0.13230 0.00000 -0.00000 25 14PX 0.02478 0.00000 0.00000 -0.05040 -0.00000 26 14PY 0.00000 0.02478 -0.00000 -0.00000 -0.05040 27 14PZ 0.00000 -0.00000 0.02535 -0.00000 0.00000 28 15PX 0.06608 -0.00000 0.00000 -0.18012 0.00000 29 15PY -0.00000 0.06608 -0.00000 0.00000 -0.18012 30 15PZ 0.00000 -0.00000 0.07053 -0.00000 0.00000 31 16PX 0.04237 0.00000 -0.00000 -0.10816 -0.00000 32 16PY 0.00000 0.04237 0.00000 -0.00000 -0.10816 33 16PZ -0.00000 0.00000 0.03995 0.00000 -0.00000 34 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 35 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 36 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 38 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 39 18D 0 0.00000 0.00000 0.00000 0.00000 0.00000 40 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000 41 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000 42 18D+2 0.00000 0.00000 0.00000 0.00000 0.00000 43 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 44 19D 0 0.00000 0.00000 0.00000 0.00000 0.00000 45 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 19D+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 20D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 20D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 12PZ 0.87023 22 13PX 0.00000 0.07422 23 13PY -0.00000 0.00000 0.07422 24 13PZ 0.25380 0.00000 -0.00000 0.07545 25 14PX -0.00000 -0.02162 -0.00000 -0.00000 0.06766 26 14PY 0.00000 -0.00000 -0.02162 0.00000 0.00000 27 14PZ -0.05185 -0.00000 0.00000 -0.02291 0.00000 28 15PX -0.00000 -0.06704 0.00000 -0.00000 0.15171 29 15PY 0.00000 0.00000 -0.06704 0.00000 -0.00000 30 15PZ -0.19142 -0.00000 0.00000 -0.07288 0.00000 31 16PX 0.00000 -0.04032 -0.00000 0.00000 0.09105 32 16PY -0.00000 -0.00000 -0.04032 -0.00000 0.00000 33 16PZ -0.10164 0.00000 -0.00000 -0.03877 -0.00000 34 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 35 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 36 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 38 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 39 18D 0 0.00000 0.00000 0.00000 0.00000 0.00000 40 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000 41 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000 42 18D+2 0.00000 0.00000 0.00000 0.00000 0.00000 43 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 44 19D 0 0.00000 0.00000 0.00000 0.00000 0.00000 45 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 19D+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 20D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 20D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 14PY 0.06766 27 14PZ -0.00000 0.06953 28 15PX -0.00000 0.00000 0.34595 29 15PY 0.15171 -0.00000 -0.00000 0.34595 30 15PZ -0.00000 0.16080 0.00000 -0.00000 0.37847 31 16PX 0.00000 -0.00000 0.20758 0.00000 -0.00000 32 16PY 0.09105 0.00000 0.00000 0.20758 0.00000 33 16PZ 0.00000 0.08543 -0.00000 0.00000 0.20102 34 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 35 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 36 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 38 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 39 18D 0 0.00000 0.00000 0.00000 0.00000 0.00000 40 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000 41 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000 42 18D+2 0.00000 0.00000 0.00000 0.00000 0.00000 43 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 44 19D 0 0.00000 0.00000 0.00000 0.00000 0.00000 45 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 19D+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 20D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 20D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 16PX 0.12456 32 16PY 0.00000 0.12456 33 16PZ -0.00000 0.00000 0.10677 34 17D 0 0.00000 0.00000 0.00000 0.65571 35 17D+1 0.00000 0.00000 0.00000 -0.00000 0.65619 36 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 17D+2 0.00000 0.00000 0.00000 0.00000 -0.00000 38 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 39 18D 0 0.00000 0.00000 0.00000 0.22704 0.00000 40 18D+1 0.00000 0.00000 0.00000 0.00000 0.22698 41 18D-1 0.00000 0.00000 0.00000 -0.00000 0.00000 42 18D+2 0.00000 0.00000 0.00000 0.00000 -0.00000 43 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 44 19D 0 0.00000 0.00000 0.00000 0.03809 0.00000 45 19D+1 0.00000 0.00000 0.00000 0.00000 0.03789 46 19D-1 0.00000 0.00000 0.00000 -0.00000 -0.00000 47 19D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 48 19D-2 0.00000 0.00000 0.00000 -0.00000 -0.00000 49 20D 0 0.00000 0.00000 0.00000 0.01329 -0.00000 50 20D+1 0.00000 0.00000 0.00000 -0.00000 0.01347 51 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 20D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 20D-2 0.00000 0.00000 0.00000 0.00000 -0.00000 36 37 38 39 40 36 17D-1 0.65619 37 17D+2 -0.00000 0.65795 38 17D-2 -0.00000 -0.00000 0.65795 39 18D 0 -0.00000 0.00000 0.00000 0.07865 40 18D+1 0.00000 -0.00000 0.00000 0.00000 0.07851 41 18D-1 0.22698 -0.00000 -0.00000 -0.00000 0.00000 42 18D+2 -0.00000 0.22705 -0.00000 0.00000 0.00000 43 18D-2 -0.00000 -0.00000 0.22705 0.00000 -0.00000 44 19D 0 -0.00000 -0.00000 -0.00000 0.01304 -0.00000 45 19D+1 -0.00000 0.00000 -0.00000 -0.00000 0.01311 46 19D-1 0.03789 0.00000 0.00000 0.00000 -0.00000 47 19D+2 0.00000 0.03667 0.00000 -0.00000 0.00000 48 19D-2 0.00000 0.00000 0.03667 -0.00000 -0.00000 49 20D 0 0.00000 -0.00000 -0.00000 0.00447 -0.00000 50 20D+1 0.00000 0.00000 -0.00000 -0.00000 0.00466 51 20D-1 0.01347 0.00000 0.00000 0.00000 0.00000 52 20D+2 0.00000 0.01335 0.00000 0.00000 0.00000 53 20D-2 0.00000 0.00000 0.01335 0.00000 -0.00000 41 42 43 44 45 41 18D-1 0.07851 42 18D+2 0.00000 0.07835 43 18D-2 0.00000 -0.00000 0.07835 44 19D 0 0.00000 -0.00000 -0.00000 0.00273 45 19D+1 -0.00000 0.00000 -0.00000 0.00000 0.00219 46 19D-1 0.01311 0.00000 0.00000 -0.00000 -0.00000 47 19D+2 0.00000 0.01265 0.00000 -0.00000 0.00000 48 19D-2 0.00000 0.00000 0.01265 -0.00000 -0.00000 49 20D 0 0.00000 -0.00000 -0.00000 0.00122 0.00000 50 20D+1 0.00000 0.00000 -0.00000 0.00000 0.00078 51 20D-1 0.00466 0.00000 0.00000 -0.00000 -0.00000 52 20D+2 0.00000 0.00461 0.00000 0.00000 0.00000 53 20D-2 0.00000 0.00000 0.00461 0.00000 -0.00000 46 47 48 49 50 46 19D-1 0.00219 47 19D+2 0.00000 0.00204 48 19D-2 0.00000 0.00000 0.00204 49 20D 0 -0.00000 -0.00000 -0.00000 0.00065 50 20D+1 -0.00000 0.00000 -0.00000 0.00000 0.00028 51 20D-1 0.00078 0.00000 0.00000 -0.00000 0.00000 52 20D+2 0.00000 0.00074 0.00000 -0.00000 0.00000 53 20D-2 0.00000 0.00000 0.00074 -0.00000 -0.00000 51 52 53 51 20D-1 0.00028 52 20D+2 0.00000 0.00027 53 20D-2 0.00000 0.00000 0.00027 Beta Density Matrix: 1 2 3 4 5 1 1 Br 1S 0.17161 2 2S 0.32087 0.62667 3 3S -0.10170 -0.30834 0.59466 4 4S -0.09157 -0.27418 0.53186 0.48852 5 5S 0.03429 0.11100 -0.30067 -0.34152 0.56571 6 6S 0.04101 0.13149 -0.33755 -0.37301 0.57544 7 7S -0.01272 -0.04118 0.11091 0.13908 -0.27994 8 8S -0.00699 -0.02259 0.06094 0.07525 -0.14750 9 9S 0.00002 0.00007 -0.00024 -0.00023 0.00022 10 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 14PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 14PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 14PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 15PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 15PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 15PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 16PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 16PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 16PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 17D 0 -0.00007 -0.00023 0.00053 0.00113 -0.00313 35 17D+1 -0.00000 -0.00000 0.00000 0.00000 -0.00000 36 17D-1 0.00000 0.00000 -0.00000 -0.00000 0.00000 37 17D+2 0.00000 -0.00000 0.00000 0.00000 -0.00000 38 17D-2 0.00000 -0.00000 0.00000 0.00000 -0.00000 39 18D 0 0.00001 0.00003 -0.00005 0.00021 -0.00111 40 18D+1 0.00000 0.00000 -0.00000 0.00000 -0.00000 41 18D-1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 42 18D+2 -0.00000 0.00000 -0.00000 -0.00000 0.00000 43 18D-2 -0.00000 0.00000 -0.00000 -0.00000 0.00000 44 19D 0 0.00001 0.00002 -0.00010 -0.00017 0.00054 45 19D+1 0.00000 0.00000 -0.00000 -0.00000 0.00000 46 19D-1 -0.00000 -0.00000 0.00000 0.00000 -0.00000 47 19D+2 0.00000 -0.00000 0.00000 0.00000 -0.00000 48 19D-2 0.00000 -0.00000 0.00000 0.00000 -0.00000 49 20D 0 0.00010 0.00032 -0.00085 -0.00104 0.00202 50 20D+1 0.00000 0.00000 -0.00000 -0.00000 0.00000 51 20D-1 -0.00000 -0.00000 0.00000 0.00000 -0.00000 52 20D+2 0.00000 0.00000 -0.00000 -0.00000 0.00000 53 20D-2 0.00000 0.00000 -0.00000 -0.00000 0.00000 6 7 8 9 10 6 6S 0.59602 7 7S -0.35068 0.70822 8 8S -0.17960 0.32869 0.15323 9 9S -0.00017 0.00326 0.00145 0.00002 10 9PX 0.00000 0.00000 0.00000 0.00000 0.00053 11 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 13 10PX 0.00000 0.00000 0.00000 0.00000 0.00029 14 10PY 0.00000 0.00000 0.00000 0.00000 -0.00000 15 10PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 16 11PX 0.00000 0.00000 0.00000 0.00000 0.00244 17 11PY 0.00000 0.00000 0.00000 0.00000 -0.00000 18 11PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 19 12PX 0.00000 0.00000 0.00000 0.00000 -0.00714 20 12PY 0.00000 0.00000 0.00000 0.00000 -0.00000 21 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 13PX 0.00000 0.00000 0.00000 0.00000 -0.00262 23 13PY 0.00000 0.00000 0.00000 0.00000 -0.00000 24 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 14PX 0.00000 0.00000 0.00000 0.00000 0.00593 26 14PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 14PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 28 15PX 0.00000 0.00000 0.00000 0.00000 0.01331 29 15PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 15PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 31 16PX 0.00000 0.00000 0.00000 0.00000 0.00838 32 16PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 16PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 34 17D 0 0.00135 0.00117 -0.00073 0.00015 0.00000 35 17D+1 0.00000 0.00000 -0.00000 0.00000 0.00000 36 17D-1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 37 17D+2 0.00000 -0.00000 0.00000 -0.00000 0.00000 38 17D-2 0.00000 -0.00000 0.00000 -0.00000 0.00000 39 18D 0 0.00022 0.00243 0.00065 0.00007 0.00000 40 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000 41 18D-1 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 42 18D+2 0.00000 -0.00000 -0.00000 -0.00000 0.00000 43 18D-2 0.00000 -0.00000 -0.00000 -0.00000 0.00000 44 19D 0 0.00110 -0.00297 -0.00143 -0.00001 0.00000 45 19D+1 0.00000 -0.00000 -0.00000 -0.00000 0.00000 46 19D-1 -0.00000 0.00000 0.00000 0.00000 0.00000 47 19D+2 -0.00000 0.00000 0.00000 -0.00000 0.00000 48 19D-2 -0.00000 0.00000 0.00000 -0.00000 0.00000 49 20D 0 0.00259 -0.00481 -0.00226 -0.00002 0.00000 50 20D+1 0.00000 -0.00000 -0.00000 -0.00000 0.00000 51 20D-1 -0.00000 0.00000 0.00000 0.00000 0.00000 52 20D+2 0.00000 -0.00000 -0.00000 -0.00000 0.00000 53 20D-2 0.00000 -0.00000 -0.00000 -0.00000 0.00000 11 12 13 14 15 11 9PY 0.00053 12 9PZ 0.00000 0.00000 13 10PX -0.00000 -0.00000 0.01902 14 10PY 0.00029 0.00000 0.00000 0.01902 15 10PZ 0.00000 -0.00004 -0.00000 0.00000 0.01881 16 11PX -0.00000 -0.00000 0.14097 0.00000 -0.00000 17 11PY 0.00244 0.00000 0.00000 0.14097 0.00000 18 11PZ 0.00000 -0.00028 -0.00000 0.00000 0.13924 19 12PX -0.00000 0.00000 -0.04638 -0.00000 0.00000 20 12PY -0.00714 -0.00000 -0.00000 -0.04638 -0.00000 21 12PZ -0.00000 -0.00006 0.00000 -0.00000 -0.04188 22 13PX -0.00000 0.00000 -0.01641 -0.00000 0.00000 23 13PY -0.00262 -0.00000 -0.00000 -0.01641 -0.00000 24 13PZ -0.00000 -0.00001 0.00000 -0.00000 -0.01495 25 14PX 0.00000 -0.00000 0.00310 0.00000 -0.00000 26 14PY 0.00593 0.00000 0.00000 0.00310 0.00000 27 14PZ 0.00000 -0.00000 -0.00000 0.00000 -0.00048 28 15PX 0.00000 -0.00000 0.00775 -0.00000 -0.00000 29 15PY 0.01331 0.00000 -0.00000 0.00775 0.00000 30 15PZ 0.00000 0.00000 -0.00000 0.00000 -0.00044 31 16PX 0.00000 -0.00000 0.00527 0.00000 -0.00000 32 16PY 0.00838 0.00000 0.00000 0.00527 0.00000 33 16PZ 0.00000 -0.00000 -0.00000 0.00000 0.00013 34 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 35 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 36 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 38 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 39 18D 0 0.00000 0.00000 0.00000 0.00000 0.00000 40 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000 41 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000 42 18D+2 0.00000 0.00000 0.00000 0.00000 0.00000 43 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 44 19D 0 0.00000 0.00000 0.00000 0.00000 0.00000 45 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 19D+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 20D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 20D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 11PX 1.04632 17 11PY -0.00000 1.04632 18 11PZ -0.00000 0.00000 1.03218 19 12PX -0.37847 0.00000 0.00000 0.86813 20 12PY 0.00000 -0.37847 -0.00000 -0.00000 0.86813 21 12PZ 0.00000 -0.00000 -0.34137 -0.00000 0.00000 22 13PX -0.13133 -0.00000 0.00000 0.25153 0.00000 23 13PY -0.00000 -0.13133 -0.00000 0.00000 0.25153 24 13PZ 0.00000 -0.00000 -0.11925 -0.00000 0.00000 25 14PX 0.02481 0.00000 -0.00000 -0.05037 -0.00000 26 14PY 0.00000 0.02481 0.00000 -0.00000 -0.05037 27 14PZ -0.00000 0.00000 -0.00478 0.00000 -0.00000 28 15PX 0.06432 -0.00000 -0.00000 -0.17568 0.00000 29 15PY -0.00000 0.06432 0.00000 0.00000 -0.17568 30 15PZ -0.00000 0.00000 -0.00325 0.00000 -0.00000 31 16PX 0.04335 0.00000 -0.00000 -0.11082 -0.00000 32 16PY 0.00000 0.04335 0.00000 -0.00000 -0.11082 33 16PZ -0.00000 0.00000 0.00098 0.00000 -0.00000 34 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 35 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 36 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 38 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 39 18D 0 0.00000 0.00000 0.00000 0.00000 0.00000 40 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000 41 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000 42 18D+2 0.00000 0.00000 0.00000 0.00000 0.00000 43 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 44 19D 0 0.00000 0.00000 0.00000 0.00000 0.00000 45 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 19D+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 20D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 20D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 12PZ 0.77120 22 13PX -0.00000 0.07408 23 13PY 0.00000 0.00000 0.07408 24 13PZ 0.21890 -0.00000 0.00000 0.06270 25 14PX 0.00000 -0.02123 -0.00000 0.00000 0.06724 26 14PY -0.00000 -0.00000 -0.02123 -0.00000 -0.00000 27 14PZ 0.02741 0.00000 -0.00000 0.00759 -0.00000 28 15PX 0.00000 -0.06472 0.00000 0.00000 0.14837 29 15PY -0.00000 0.00000 -0.06472 -0.00000 -0.00000 30 15PZ 0.00094 0.00000 -0.00000 0.00034 -0.00000 31 16PX 0.00000 -0.04088 0.00000 0.00000 0.09346 32 16PY -0.00000 0.00000 -0.04088 -0.00000 0.00000 33 16PZ 0.00012 0.00000 -0.00000 0.00001 -0.00000 34 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 35 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 36 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 38 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 39 18D 0 0.00000 0.00000 0.00000 0.00000 0.00000 40 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000 41 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000 42 18D+2 0.00000 0.00000 0.00000 0.00000 0.00000 43 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 44 19D 0 0.00000 0.00000 0.00000 0.00000 0.00000 45 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 19D+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 20D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 20D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 14PY 0.06724 27 14PZ 0.00000 0.00104 28 15PX -0.00000 -0.00000 0.33277 29 15PY 0.14837 0.00000 -0.00000 0.33277 30 15PZ 0.00000 0.00001 -0.00000 0.00000 0.00001 31 16PX 0.00000 -0.00000 0.20957 -0.00000 -0.00000 32 16PY 0.09346 0.00000 -0.00000 0.20957 0.00000 33 16PZ 0.00000 0.00001 -0.00000 0.00000 -0.00000 34 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 35 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 36 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 38 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 39 18D 0 0.00000 0.00000 0.00000 0.00000 0.00000 40 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000 41 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000 42 18D+2 0.00000 0.00000 0.00000 0.00000 0.00000 43 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 44 19D 0 0.00000 0.00000 0.00000 0.00000 0.00000 45 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 19D+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 20D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 20D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 16PX 0.13199 32 16PY 0.00000 0.13199 33 16PZ -0.00000 0.00000 0.00000 34 17D 0 0.00000 0.00000 0.00000 0.65705 35 17D+1 0.00000 0.00000 0.00000 -0.00000 0.65729 36 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 17D+2 0.00000 0.00000 0.00000 0.00000 -0.00000 38 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 39 18D 0 0.00000 0.00000 0.00000 0.22902 0.00000 40 18D+1 0.00000 0.00000 0.00000 0.00000 0.22854 41 18D-1 0.00000 0.00000 0.00000 -0.00000 0.00000 42 18D+2 0.00000 0.00000 0.00000 0.00000 0.00000 43 18D-2 0.00000 0.00000 0.00000 0.00000 -0.00000 44 19D 0 0.00000 0.00000 0.00000 0.03466 -0.00000 45 19D+1 0.00000 0.00000 0.00000 -0.00000 0.03513 46 19D-1 0.00000 0.00000 0.00000 0.00000 -0.00000 47 19D+2 0.00000 0.00000 0.00000 -0.00000 -0.00000 48 19D-2 0.00000 0.00000 0.00000 -0.00000 0.00000 49 20D 0 0.00000 0.00000 0.00000 0.01300 -0.00000 50 20D+1 0.00000 0.00000 0.00000 -0.00000 0.01311 51 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 20D+2 0.00000 0.00000 0.00000 0.00000 -0.00000 53 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 17D-1 0.65729 37 17D+2 -0.00000 0.65816 38 17D-2 -0.00000 -0.00000 0.65816 39 18D 0 -0.00000 0.00000 0.00000 0.07983 40 18D+1 0.00000 0.00000 -0.00000 0.00000 0.07946 41 18D-1 0.22854 0.00000 0.00000 -0.00000 0.00000 42 18D+2 0.00000 0.22734 -0.00000 -0.00000 0.00000 43 18D-2 0.00000 -0.00000 0.22734 -0.00000 -0.00000 44 19D 0 0.00000 0.00000 0.00000 0.01207 -0.00000 45 19D+1 -0.00000 -0.00000 0.00000 -0.00000 0.01221 46 19D-1 0.03513 -0.00000 -0.00000 0.00000 -0.00000 47 19D+2 -0.00000 0.03614 0.00000 -0.00000 -0.00000 48 19D-2 -0.00000 0.00000 0.03614 -0.00000 0.00000 49 20D 0 0.00000 0.00000 0.00000 0.00452 -0.00000 50 20D+1 0.00000 -0.00000 0.00000 -0.00000 0.00456 51 20D-1 0.01311 -0.00000 -0.00000 0.00000 0.00000 52 20D+2 -0.00000 0.01332 0.00000 0.00000 -0.00000 53 20D-2 -0.00000 0.00000 0.01332 0.00000 0.00000 41 42 43 44 45 41 18D-1 0.07946 42 18D+2 0.00000 0.07853 43 18D-2 0.00000 -0.00000 0.07853 44 19D 0 0.00000 0.00000 0.00000 0.00184 45 19D+1 -0.00000 -0.00000 0.00000 -0.00000 0.00188 46 19D-1 0.01221 -0.00000 -0.00000 0.00000 -0.00000 47 19D+2 -0.00000 0.01248 0.00000 -0.00000 -0.00000 48 19D-2 -0.00000 0.00000 0.01248 -0.00000 0.00000 49 20D 0 0.00000 0.00000 0.00000 0.00071 0.00000 50 20D+1 0.00000 -0.00000 0.00000 0.00000 0.00070 51 20D-1 0.00456 -0.00000 -0.00000 -0.00000 -0.00000 52 20D+2 -0.00000 0.00460 0.00000 0.00000 -0.00000 53 20D-2 -0.00000 0.00000 0.00460 0.00000 0.00000 46 47 48 49 50 46 19D-1 0.00188 47 19D+2 -0.00000 0.00198 48 19D-2 -0.00000 0.00000 0.00198 49 20D 0 -0.00000 0.00000 0.00000 0.00029 50 20D+1 -0.00000 -0.00000 0.00000 0.00000 0.00026 51 20D-1 0.00070 -0.00000 -0.00000 -0.00000 0.00000 52 20D+2 -0.00000 0.00073 0.00000 0.00000 -0.00000 53 20D-2 -0.00000 0.00000 0.00073 0.00000 0.00000 51 52 53 51 20D-1 0.00026 52 20D+2 -0.00000 0.00027 53 20D-2 -0.00000 0.00000 0.00027 Full Mulliken population analysis: 1 2 3 4 5 1 1 Br 1S 0.34322 2 2S 0.47043 1.25334 3 3S -0.04827 -0.37173 1.18942 4 4S -0.02379 -0.20331 0.93099 0.97639 5 5S 0.00404 0.03988 -0.32529 -0.55326 1.12771 6 6S 0.00255 0.02548 -0.21475 -0.40238 1.00491 7 7S -0.00025 -0.00253 0.02361 0.05448 -0.22583 8 8S -0.00006 -0.00064 0.00603 0.01393 -0.05924 9 9S 0.00000 0.00000 -0.00002 -0.00004 0.00015 10 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 11 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 11PX 0.00000 0.00000 0.00000 0.00000 0.00000 17 11PY 0.00000 0.00000 0.00000 0.00000 0.00000 18 11PZ 0.00000 0.00000 0.00000 0.00000 0.00000 19 12PX 0.00000 0.00000 0.00000 0.00000 0.00000 20 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 13PX 0.00000 0.00000 0.00000 0.00000 0.00000 23 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 13PZ 0.00000 0.00000 0.00000 0.00000 0.00000 25 14PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 14PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 14PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 15PX 0.00000 0.00000 0.00000 0.00000 0.00000 29 15PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 15PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 16PX 0.00000 0.00000 0.00000 0.00000 0.00000 32 16PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 16PZ 0.00000 0.00000 0.00000 0.00000 0.00000 34 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 35 17D+1 0.00000 -0.00000 0.00000 0.00000 -0.00000 36 17D-1 -0.00000 -0.00000 0.00000 -0.00000 0.00000 37 17D+2 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 38 17D-2 -0.00000 0.00000 0.00000 -0.00000 0.00000 39 18D 0 0.00000 0.00000 0.00000 -0.00000 0.00000 40 18D+1 0.00000 -0.00000 0.00000 0.00000 0.00000 41 18D-1 -0.00000 -0.00000 0.00000 0.00000 -0.00000 42 18D+2 0.00000 -0.00000 -0.00000 0.00000 -0.00000 43 18D-2 0.00000 0.00000 -0.00000 0.00000 0.00000 44 19D 0 -0.00000 0.00000 0.00000 -0.00000 0.00000 45 19D+1 0.00000 0.00000 -0.00000 0.00000 0.00000 46 19D-1 0.00000 0.00000 -0.00000 0.00000 0.00000 47 19D+2 0.00000 0.00000 0.00000 0.00000 -0.00000 48 19D-2 0.00000 0.00000 -0.00000 -0.00000 0.00000 49 20D 0 0.00000 0.00000 -0.00000 0.00000 0.00000 50 20D+1 0.00000 0.00000 -0.00000 -0.00000 0.00000 51 20D-1 0.00000 0.00000 -0.00000 -0.00000 0.00000 52 20D+2 0.00000 -0.00000 -0.00000 0.00000 -0.00000 53 20D-2 0.00000 -0.00000 0.00000 0.00000 -0.00000 6 7 8 9 10 6 6S 1.19779 7 7S -0.46947 1.42719 8 8S -0.13163 0.54327 0.30482 9 9S 0.00022 0.00121 0.00090 0.00003 10 9PX 0.00000 0.00000 0.00000 0.00000 0.00088 11 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 12 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 13 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 14 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 15 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 16 11PX 0.00000 0.00000 0.00000 0.00000 0.00001 17 11PY 0.00000 0.00000 0.00000 0.00000 -0.00000 18 11PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 19 12PX 0.00000 0.00000 0.00000 0.00000 -0.00017 20 12PY 0.00000 0.00000 0.00000 0.00000 0.00000 21 12PZ 0.00000 0.00000 0.00000 0.00000 0.00000 22 13PX 0.00000 0.00000 0.00000 0.00000 -0.00022 23 13PY 0.00000 0.00000 0.00000 0.00000 0.00000 24 13PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 25 14PX 0.00000 0.00000 0.00000 0.00000 0.00102 26 14PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 14PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 28 15PX 0.00000 0.00000 0.00000 0.00000 0.00668 29 15PY 0.00000 0.00000 0.00000 0.00000 0.00000 30 15PZ 0.00000 0.00000 0.00000 0.00000 0.00000 31 16PX 0.00000 0.00000 0.00000 0.00000 0.01014 32 16PY 0.00000 0.00000 0.00000 0.00000 0.00000 33 16PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 34 17D 0 -0.00000 0.00000 0.00000 0.00000 0.00000 35 17D+1 0.00000 -0.00000 0.00000 -0.00000 0.00000 36 17D-1 -0.00000 0.00000 0.00000 0.00000 0.00000 37 17D+2 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 38 17D-2 -0.00000 0.00000 0.00000 0.00000 0.00000 39 18D 0 0.00000 0.00000 0.00000 0.00000 0.00000 40 18D+1 -0.00000 0.00000 0.00000 -0.00000 0.00000 41 18D-1 -0.00000 0.00000 0.00000 0.00000 0.00000 42 18D+2 0.00000 -0.00000 -0.00000 -0.00000 0.00000 43 18D-2 -0.00000 0.00000 0.00000 0.00000 0.00000 44 19D 0 0.00000 0.00000 0.00000 0.00000 0.00000 45 19D+1 -0.00000 0.00000 -0.00000 -0.00000 0.00000 46 19D-1 0.00000 -0.00000 -0.00000 0.00000 0.00000 47 19D+2 0.00000 -0.00000 -0.00000 0.00000 0.00000 48 19D-2 0.00000 -0.00000 -0.00000 0.00000 0.00000 49 20D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 20D+1 0.00000 -0.00000 -0.00000 0.00000 0.00000 51 20D-1 0.00000 -0.00000 -0.00000 0.00000 0.00000 52 20D+2 -0.00000 -0.00000 0.00000 0.00000 0.00000 53 20D-2 -0.00000 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 11 9PY 0.00088 12 9PZ 0.00000 0.00005 13 10PX 0.00000 0.00000 0.03805 14 10PY 0.00000 0.00000 0.00000 0.03805 15 10PZ 0.00000 0.00000 0.00000 0.00000 0.03783 16 11PX 0.00000 -0.00000 0.12569 0.00000 0.00000 17 11PY 0.00001 0.00000 -0.00000 0.12569 0.00000 18 11PZ 0.00000 0.00000 0.00000 0.00000 0.12492 19 12PX -0.00000 0.00000 -0.00490 0.00000 -0.00000 20 12PY -0.00017 -0.00000 0.00000 -0.00490 -0.00000 21 12PZ -0.00000 -0.00003 -0.00000 -0.00000 -0.00466 22 13PX -0.00000 -0.00000 -0.00034 -0.00000 0.00000 23 13PY -0.00022 -0.00000 0.00000 -0.00034 -0.00000 24 13PZ 0.00000 -0.00004 -0.00000 -0.00000 -0.00033 25 14PX 0.00000 0.00000 0.00003 -0.00000 -0.00000 26 14PY 0.00102 0.00000 0.00000 0.00003 0.00000 27 14PZ 0.00000 0.00017 -0.00000 0.00000 0.00001 28 15PX 0.00000 0.00000 0.00002 0.00000 -0.00000 29 15PY 0.00668 0.00000 -0.00000 0.00002 -0.00000 30 15PZ 0.00000 0.00116 -0.00000 0.00000 0.00001 31 16PX -0.00000 0.00000 0.00000 0.00000 0.00000 32 16PY 0.01014 0.00000 -0.00000 0.00000 0.00000 33 16PZ 0.00000 0.00152 0.00000 0.00000 0.00000 34 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 35 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 36 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 38 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 39 18D 0 0.00000 0.00000 0.00000 0.00000 0.00000 40 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000 41 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000 42 18D+2 0.00000 0.00000 0.00000 0.00000 0.00000 43 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 44 19D 0 0.00000 0.00000 0.00000 0.00000 0.00000 45 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 19D+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 20D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 20D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 16 17 18 19 20 16 11PX 2.09280 17 11PY 0.00000 2.09280 18 11PZ 0.00000 0.00000 2.07883 19 12PX -0.35579 0.00000 -0.00000 1.73730 20 12PY -0.00000 -0.35579 -0.00000 0.00000 1.73730 21 12PZ -0.00000 -0.00000 -0.33854 0.00000 0.00000 22 13PX -0.03777 0.00000 0.00000 0.35811 0.00000 23 13PY -0.00000 -0.03777 -0.00000 0.00000 0.35811 24 13PZ -0.00000 0.00000 -0.03616 0.00000 0.00000 25 14PX 0.00352 -0.00000 -0.00000 -0.04573 0.00000 26 14PY -0.00000 0.00352 0.00000 0.00000 -0.04573 27 14PZ 0.00000 0.00000 0.00146 -0.00000 -0.00000 28 15PX 0.00291 0.00000 -0.00000 -0.06309 0.00000 29 15PY -0.00000 0.00291 -0.00000 0.00000 -0.06309 30 15PZ 0.00000 0.00000 0.00150 -0.00000 -0.00000 31 16PX 0.00052 0.00000 0.00000 -0.01157 0.00000 32 16PY -0.00000 0.00052 0.00000 0.00000 -0.01157 33 16PZ 0.00000 0.00000 0.00025 0.00000 -0.00000 34 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 35 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 36 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 38 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 39 18D 0 0.00000 0.00000 0.00000 0.00000 0.00000 40 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000 41 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000 42 18D+2 0.00000 0.00000 0.00000 0.00000 0.00000 43 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 44 19D 0 0.00000 0.00000 0.00000 0.00000 0.00000 45 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 19D+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 20D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 20D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 21 22 23 24 25 21 12PZ 1.64143 22 13PX 0.00000 0.14830 23 13PY 0.00000 -0.00000 0.14830 24 13PZ 0.33633 0.00000 0.00000 0.13815 25 14PX -0.00000 -0.03787 0.00000 0.00000 0.13490 26 14PY -0.00000 -0.00000 -0.03787 0.00000 0.00000 27 14PZ -0.01109 0.00000 -0.00000 -0.01354 0.00000 28 15PX -0.00000 -0.06313 -0.00000 -0.00000 0.22520 29 15PY -0.00000 -0.00000 -0.06313 0.00000 0.00000 30 15PZ -0.03378 -0.00000 -0.00000 -0.03476 0.00000 31 16PX 0.00000 -0.01369 0.00000 0.00000 0.05981 32 16PY -0.00000 0.00000 -0.01369 -0.00000 0.00000 33 16PZ -0.00536 0.00000 -0.00000 -0.00653 -0.00000 34 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 35 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 36 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 38 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 39 18D 0 0.00000 0.00000 0.00000 0.00000 0.00000 40 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000 41 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000 42 18D+2 0.00000 0.00000 0.00000 0.00000 0.00000 43 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 44 19D 0 0.00000 0.00000 0.00000 0.00000 0.00000 45 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 19D+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 20D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 20D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 26 27 28 29 30 26 14PY 0.13490 27 14PZ 0.00000 0.07056 28 15PX 0.00000 0.00000 0.67872 29 15PY 0.22520 0.00000 0.00000 0.67872 30 15PZ 0.00000 0.12069 0.00000 0.00000 0.37848 31 16PX 0.00000 0.00000 0.29687 0.00000 0.00000 32 16PY 0.05981 0.00000 0.00000 0.29687 0.00000 33 16PZ 0.00000 0.02770 -0.00000 0.00000 0.14306 34 17D 0 0.00000 0.00000 0.00000 0.00000 0.00000 35 17D+1 0.00000 0.00000 0.00000 0.00000 0.00000 36 17D-1 0.00000 0.00000 0.00000 0.00000 0.00000 37 17D+2 0.00000 0.00000 0.00000 0.00000 0.00000 38 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 39 18D 0 0.00000 0.00000 0.00000 0.00000 0.00000 40 18D+1 0.00000 0.00000 0.00000 0.00000 0.00000 41 18D-1 0.00000 0.00000 0.00000 0.00000 0.00000 42 18D+2 0.00000 0.00000 0.00000 0.00000 0.00000 43 18D-2 0.00000 0.00000 0.00000 0.00000 0.00000 44 19D 0 0.00000 0.00000 0.00000 0.00000 0.00000 45 19D+1 0.00000 0.00000 0.00000 0.00000 0.00000 46 19D-1 0.00000 0.00000 0.00000 0.00000 0.00000 47 19D+2 0.00000 0.00000 0.00000 0.00000 0.00000 48 19D-2 0.00000 0.00000 0.00000 0.00000 0.00000 49 20D 0 0.00000 0.00000 0.00000 0.00000 0.00000 50 20D+1 0.00000 0.00000 0.00000 0.00000 0.00000 51 20D-1 0.00000 0.00000 0.00000 0.00000 0.00000 52 20D+2 0.00000 0.00000 0.00000 0.00000 0.00000 53 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 31 32 33 34 35 31 16PX 0.25655 32 16PY -0.00000 0.25655 33 16PZ 0.00000 0.00000 0.10677 34 17D 0 0.00000 0.00000 0.00000 1.31277 35 17D+1 0.00000 0.00000 0.00000 -0.00000 1.31348 36 17D-1 0.00000 0.00000 0.00000 -0.00000 -0.00000 37 17D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 38 17D-2 0.00000 0.00000 0.00000 0.00000 0.00000 39 18D 0 0.00000 0.00000 0.00000 0.21637 0.00000 40 18D+1 0.00000 0.00000 0.00000 0.00000 0.21612 41 18D-1 0.00000 0.00000 0.00000 0.00000 -0.00000 42 18D+2 0.00000 0.00000 0.00000 0.00000 -0.00000 43 18D-2 0.00000 0.00000 0.00000 -0.00000 -0.00000 44 19D 0 0.00000 0.00000 0.00000 0.01946 -0.00000 45 19D+1 0.00000 0.00000 0.00000 -0.00000 0.01954 46 19D-1 0.00000 0.00000 0.00000 -0.00000 0.00000 47 19D+2 0.00000 0.00000 0.00000 -0.00000 -0.00000 48 19D-2 0.00000 0.00000 0.00000 -0.00000 -0.00000 49 20D 0 0.00000 0.00000 0.00000 0.00097 -0.00000 50 20D+1 0.00000 0.00000 0.00000 -0.00000 0.00098 51 20D-1 0.00000 0.00000 0.00000 -0.00000 -0.00000 52 20D+2 0.00000 0.00000 0.00000 -0.00000 0.00000 53 20D-2 0.00000 0.00000 0.00000 0.00000 0.00000 36 37 38 39 40 36 17D-1 1.31348 37 17D+2 0.00000 1.31611 38 17D-2 0.00000 -0.00000 1.31611 39 18D 0 0.00000 -0.00000 0.00000 0.15848 40 18D+1 -0.00000 -0.00000 -0.00000 -0.00000 0.15797 41 18D-1 0.21612 -0.00000 -0.00000 -0.00000 0.00000 42 18D+2 -0.00000 0.21559 -0.00000 -0.00000 -0.00000 43 18D-2 -0.00000 -0.00000 0.21559 0.00000 -0.00000 44 19D 0 -0.00000 0.00000 -0.00000 0.02222 -0.00000 45 19D+1 0.00000 -0.00000 -0.00000 -0.00000 0.02241 46 19D-1 0.01954 -0.00000 0.00000 -0.00000 0.00000 47 19D+2 -0.00000 0.01948 0.00000 -0.00000 -0.00000 48 19D-2 0.00000 0.00000 0.01948 0.00000 -0.00000 49 20D 0 -0.00000 0.00000 0.00000 0.00219 0.00000 50 20D+1 0.00000 0.00000 0.00000 -0.00000 0.00225 51 20D-1 0.00098 0.00000 0.00000 0.00000 -0.00000 52 20D+2 0.00000 0.00098 0.00000 -0.00000 -0.00000 53 20D-2 -0.00000 0.00000 0.00098 0.00000 -0.00000 41 42 43 44 45 41 18D-1 0.15797 42 18D+2 0.00000 0.15688 43 18D-2 0.00000 0.00000 0.15688 44 19D 0 -0.00000 0.00000 -0.00000 0.00457 45 19D+1 -0.00000 -0.00000 -0.00000 -0.00000 0.00407 46 19D-1 0.02241 -0.00000 -0.00000 -0.00000 0.00000 47 19D+2 -0.00000 0.02225 0.00000 0.00000 -0.00000 48 19D-2 -0.00000 0.00000 0.02225 -0.00000 -0.00000 49 20D 0 0.00000 0.00000 0.00000 0.00088 0.00000 50 20D+1 -0.00000 0.00000 -0.00000 -0.00000 0.00068 51 20D-1 0.00225 0.00000 0.00000 -0.00000 0.00000 52 20D+2 -0.00000 0.00225 0.00000 0.00000 -0.00000 53 20D-2 -0.00000 0.00000 0.00225 -0.00000 -0.00000 46 47 48 49 50 46 19D-1 0.00407 47 19D+2 0.00000 0.00403 48 19D-2 -0.00000 0.00000 0.00403 49 20D 0 0.00000 0.00000 0.00000 0.00094 50 20D+1 -0.00000 0.00000 -0.00000 -0.00000 0.00054 51 20D-1 0.00068 -0.00000 -0.00000 -0.00000 -0.00000 52 20D+2 -0.00000 0.00068 0.00000 -0.00000 0.00000 53 20D-2 -0.00000 0.00000 0.00068 0.00000 0.00000 51 52 53 51 20D-1 0.00054 52 20D+2 -0.00000 0.00054 53 20D-2 0.00000 0.00000 0.00054 Gross orbital populations: Total Alpha Beta Spin 1 1 Br 1S 0.74786 0.37393 0.37393 -0.00000 2 2S 1.21092 0.60546 0.60546 0.00000 3 3S 1.18997 0.59499 0.59498 0.00002 4 4S 0.79299 0.39652 0.39647 0.00004 5 5S 1.01307 0.50641 0.50665 -0.00024 6 6S 1.01271 0.50575 0.50697 -0.00122 7 7S 1.35169 0.67852 0.67317 0.00536 8 8S 0.67737 0.33740 0.33996 -0.00256 9 9S 0.00245 0.00009 0.00236 -0.00227 10 9PX 0.01833 0.00808 0.01025 -0.00217 11 9PY 0.01833 0.00808 0.01025 -0.00217 12 9PZ 0.00282 0.00283 -0.00000 0.00283 13 10PX 0.15855 0.07928 0.07927 0.00001 14 10PY 0.15855 0.07928 0.07927 0.00001 15 10PZ 0.15779 0.07929 0.07851 0.00078 16 11PX 1.83188 0.91594 0.91594 -0.00001 17 11PY 1.83188 0.91594 0.91594 -0.00001 18 11PZ 1.83226 0.91592 0.91634 -0.00041 19 12PX 1.61416 0.80727 0.80688 0.00039 20 12PY 1.61416 0.80727 0.80688 0.00039 21 12PZ 1.58429 0.80730 0.77699 0.03032 22 13PX 0.35340 0.17618 0.17721 -0.00103 23 13PY 0.35340 0.17618 0.17721 -0.00103 24 13PZ 0.38312 0.17509 0.20803 -0.03294 25 14PX 0.34087 0.17128 0.16960 0.00168 26 14PY 0.34087 0.17128 0.16960 0.00168 27 14PZ 0.19596 0.17610 0.01986 0.15624 28 15PX 1.08418 0.54797 0.53621 0.01175 29 15PY 1.08418 0.54797 0.53621 0.01175 30 15PZ 0.57636 0.57609 0.00027 0.57582 31 16PX 0.59863 0.29400 0.30463 -0.01064 32 16PY 0.59863 0.29400 0.30463 -0.01064 33 16PZ 0.26739 0.26738 0.00002 0.26736 34 17D 0 1.54957 0.77411 0.77546 -0.00135 35 17D+1 1.55012 0.77451 0.77560 -0.00109 36 17D-1 1.55012 0.77451 0.77560 -0.00109 37 17D+2 1.55216 0.77598 0.77618 -0.00021 38 17D-2 1.55216 0.77598 0.77618 -0.00021 39 18D 0 0.39928 0.19900 0.20027 -0.00127 40 18D+1 0.39875 0.19894 0.19981 -0.00087 41 18D-1 0.39875 0.19894 0.19981 -0.00087 42 18D+2 0.39696 0.19840 0.19856 -0.00016 43 18D-2 0.39696 0.19840 0.19856 -0.00016 44 19D 0 0.04714 0.02502 0.02212 0.00290 45 19D+1 0.04669 0.02428 0.02241 0.00187 46 19D-1 0.04669 0.02428 0.02241 0.00187 47 19D+2 0.04643 0.02339 0.02304 0.00036 48 19D-2 0.04643 0.02339 0.02304 0.00036 49 20D 0 0.00499 0.00279 0.00219 0.00060 50 20D+1 0.00444 0.00227 0.00218 0.00009 51 20D-1 0.00444 0.00227 0.00218 0.00009 52 20D+2 0.00445 0.00223 0.00222 0.00001 53 20D-2 0.00445 0.00223 0.00222 0.00001 Condensed to atoms (all electrons): 1 1 Br 35.000000 Atomic-Atomic Spin Densities. 1 1 Br 1.000000 Mulliken charges and spin densities: 1 2 1 Br 0.000000 1.000000 Sum of Mulliken charges = 0.00000 1.00000 Mulliken charges and spin densities with hydrogens summed into heavy atoms: 1 2 1 Br 0.000000 1.000000 Electronic spatial extent (au): = 40.5903 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -19.1716 YY= -19.1716 ZZ= -16.2522 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9731 YY= -0.9731 ZZ= 1.9463 XY= -0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -24.8710 YYYY= -24.8710 ZZZZ= -17.3160 XXXY= -0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= -0.0000 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -8.2903 XXZZ= -7.0305 YYZZ= -7.0305 XXYZ= -0.0000 YYXZ= 0.0000 ZZXY= -0.0000 N-N= 0.000000000000D+00 E-N=-6.152794081212D+03 KE= 2.571322040776D+03 Symmetry AG KE= 1.573678759522D+03 Symmetry B1G KE= 4.306349447150D+01 Symmetry B2G KE= 4.300378168257D+01 Symmetry B3G KE= 4.300378168257D+01 Symmetry AU KE= 0.000000000000D+00 Symmetry B1U KE= 2.877324433872D+02 Symmetry B2U KE= 2.904198900151D+02 Symmetry B3U KE= 2.904198900151D+02 Symmetry AG SP=-5.336416581246D-15 Symmetry B1G SP= 3.423468136349D-15 Symmetry B2G SP=-6.945358097761D-16 Symmetry B3G SP= 1.331675420273D-15 Symmetry AU SP= 0.000000000000D+00 Symmetry B1U SP= 1.000000000000D+00 Symmetry B2U SP=-2.148281566141D-15 Symmetry B3U SP= 8.526288042853D-15 Orbital energies and kinetic energies (alpha): 1 2 1 (A1G)--O -482.856028 595.072399 2 (A1G)--O -62.509019 116.675938 3 (T1U)--O -56.332327 116.516738 4 (T1U)--O -56.324156 116.522423 5 (T1U)--O -56.324156 116.522423 6 (A1G)--O -8.728316 28.035643 7 (T1U)--O -6.566431 25.957373 8 (T1U)--O -6.543723 25.992858 9 (T1U)--O -6.543723 25.992858 10 (EG)--O -2.673724 21.469881 11 (T2G)--O -2.668155 21.484875 12 (T2G)--O -2.668155 21.484875 13 (T2G)--O -2.651437 21.528517 14 (EG)--O -2.651437 21.528517 15 O -0.799670 4.029510 16 O -0.375017 2.807302 17 O -0.326830 2.710959 18 O -0.326830 2.710959 19 V 0.004110 0.408691 20 V 0.045053 0.313849 21 V 0.049623 0.324028 22 V 0.049623 0.324028 23 V 0.264358 1.628062 24 (T2G)--V 0.272752 1.613246 25 (T2G)--V 0.272752 1.613246 26 (T2G)--V 0.299886 1.588591 27 V 0.299886 1.588591 28 V 0.377949 1.885317 29 V 0.398596 1.950950 30 V 0.398596 1.950950 31 V 0.497128 3.165093 32 V 1.730874 6.541552 33 (T2G)--V 1.741096 6.545057 34 (T2G)--V 1.741096 6.545057 35 (T2G)--V 1.774313 6.554666 36 V 1.774313 6.554666 37 (T1U)--V 1.904404 6.987312 38 (T1U)--V 1.944292 7.013591 39 (T1U)--V 1.944292 7.013591 40 (T2G)--V 6.108892 20.639297 41 (T2G)--V 6.120010 20.536593 42 (T2G)--V 6.120010 20.536593 43 (T2G)--V 6.146869 20.507996 44 (T2G)--V 6.146869 20.507996 45 (T2G)--V 6.364720 30.403242 46 (T1U)--V 7.464851 31.011630 47 (T1U)--V 7.500460 30.967084 48 (T1U)--V 7.500460 30.967084 49 (A1G)--V 47.693514 178.300409 50 (T1U)--V 289.697505 757.799278 51 (T1U)--V 289.704062 757.796907 52 (T1U)--V 289.704062 757.796907 53 (A1G)--V 1020.436497 2598.215179 Orbital energies and kinetic energies (beta): 1 2 1 (A1G)--O -482.853311 595.075976 2 (A1G)--O -62.507462 116.676802 3 (T1U)--O -56.326242 116.510722 4 (T1U)--O -56.323024 116.521715 5 (T1U)--O -56.323024 116.521715 6 (A1G)--O -8.724312 28.030744 7 (T1U)--O -6.555258 25.940308 8 (T1U)--O -6.541956 25.994559 9 (T1U)--O -6.541956 25.994559 10 (EG)--O -2.665742 21.515294 11 (T2G)--O -2.662022 21.518907 12 (T2G)--O -2.662022 21.518907 13 (T2G)--O -2.650443 21.534978 14 (EG)--O -2.650443 21.534978 15 (T2G)--O -0.756044 4.033078 16 O -0.312895 2.677377 17 O -0.312895 2.677377 18 V -0.240032 2.562818 19 (A1G)--V 0.006638 0.400916 20 V 0.050115 0.333055 21 V 0.050115 0.333055 22 V 0.050724 0.372808 23 (T2G)--V 0.304552 1.570034 24 (T2G)--V 0.304552 1.570034 25 (T2G)--V 0.304579 1.580832 26 (T2G)--V 0.304579 1.580832 27 (T2G)--V 0.308487 1.566780 28 V 0.401070 2.052482 29 V 0.402281 1.977144 30 V 0.402281 1.977144 31 (A1G)--V 0.510309 3.197933 32 (T2G)--V 1.774471 6.581386 33 (T2G)--V 1.774471 6.581386 34 (EG)--V 1.774981 6.590601 35 (T2G)--V 1.780334 6.561962 36 (EG)--V 1.780334 6.561962 37 (T1U)--V 1.943974 7.056863 38 (T1U)--V 1.952399 7.023315 39 (T1U)--V 1.952399 7.023315 40 (T2G)--V 6.133297 20.530062 41 (T2G)--V 6.136556 20.509443 42 (T2G)--V 6.136556 20.509443 43 (T2G)--V 6.149979 20.501998 44 (T2G)--V 6.149979 20.501998 45 (T2G)--V 6.373834 30.453744 46 (T1U)--V 7.492671 30.979639 47 (T1U)--V 7.506320 30.954297 48 (T1U)--V 7.506320 30.954297 49 (A1G)--V 47.697396 178.299316 50 (T1U)--V 289.705275 757.803160 51 (T1U)--V 289.705447 757.797338 52 (T1U)--V 289.705447 757.797338 53 (A1G)--V 1020.438697 2598.213651 Total kinetic energy from orbitals= 2.571322040776D+03 Isotropic Fermi Contact Couplings Atom a.u. MegaHertz Gauss 10(-4) cm-1 1 Br(79) -0.11741 -131.93445 -47.07749 -44.00859 -------------------------------------------------------- Center ---- Spin Dipole Couplings ---- 3XX-RR 3YY-RR 3ZZ-RR -------------------------------------------------------- 1 Atom -5.501178 -5.501178 11.002356 -------------------------------------------------------- XY XZ YZ -------------------------------------------------------- 1 Atom 0.000000 0.000000 0.000000 -------------------------------------------------------- --------------------------------------------------------------------------------- Anisotropic Spin Dipole Couplings in Principal Axis System --------------------------------------------------------------------------------- Atom a.u. MegaHertz Gauss 10(-4) cm-1 Axes Baa -5.5012 -737.913 -263.306 -246.141 -0.0000 1.0000 0.0000 1 Br(79) Bbb -5.5012 -737.913 -263.306 -246.141 1.0000 0.0000 0.0000 Bcc 11.0024 1475.827 526.612 492.283 0.0000 0.0000 1.0000 --------------------------------------------------------------------------------- ******************************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: Br (doublet) Storage needed: 8963 in NPA, 14577 in NBO ( 104857591 available) GSVD: LWork= 79 too small for GESVD, short by 5066 words or 5066 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy -------------------------------------------- 1 Br 1 S Cor( 1S) 2.00000 2 Br 1 S Cor( 2S) 2.00000 3 Br 1 S Cor( 3S) 2.00000 4 Br 1 S Val( 4S) 1.99901 5 Br 1 S Ryd( 5S) 0.00001 6 Br 1 S Ryd( 6S) 0.00000 7 Br 1 S Ryd( 7S) 0.00000 8 Br 1 S Ryd( 8S) 0.00000 9 Br 1 S Ryd( 9S) 0.00000 10 Br 1 px Cor( 2p) 2.00000 11 Br 1 px Cor( 3p) 2.00000 12 Br 1 px Val( 4p) 1.99985 13 Br 1 px Ryd( 5p) 0.00015 14 Br 1 px Ryd( 6p) 0.00000 15 Br 1 px Ryd( 7p) 0.00000 16 Br 1 px Ryd( 9p) 0.00000 17 Br 1 px Ryd( 8p) 0.00000 18 Br 1 py Cor( 2p) 2.00000 19 Br 1 py Cor( 3p) 2.00000 20 Br 1 py Val( 4p) 1.99985 21 Br 1 py Ryd( 5p) 0.00015 22 Br 1 py Ryd( 6p) 0.00000 23 Br 1 py Ryd( 7p) 0.00000 24 Br 1 py Ryd( 9p) 0.00000 25 Br 1 py Ryd( 8p) 0.00000 26 Br 1 pz Cor( 2p) 2.00000 27 Br 1 pz Cor( 3p) 2.00000 28 Br 1 pz Val( 4p) 0.99927 29 Br 1 pz Ryd( 5p) 0.00073 30 Br 1 pz Ryd( 6p) 0.00000 31 Br 1 pz Ryd( 7p) 0.00000 32 Br 1 pz Ryd( 9p) 0.00000 33 Br 1 pz Ryd( 8p) 0.00000 34 Br 1 dxy Cor( 3d) 2.00000 35 Br 1 dxy Ryd( 5d) 0.00000 36 Br 1 dxy Ryd( 4d) 0.00000 37 Br 1 dxy Ryd( 6d) 0.00000 38 Br 1 dxz Cor( 3d) 2.00000 39 Br 1 dxz Ryd( 4d) 0.00000 40 Br 1 dxz Ryd( 5d) 0.00000 41 Br 1 dxz Ryd( 6d) 0.00000 42 Br 1 dyz Cor( 3d) 2.00000 43 Br 1 dyz Ryd( 4d) 0.00000 44 Br 1 dyz Ryd( 5d) 0.00000 45 Br 1 dyz Ryd( 6d) 0.00000 46 Br 1 dx2y2 Cor( 3d) 2.00000 47 Br 1 dx2y2 Ryd( 5d) 0.00000 48 Br 1 dx2y2 Ryd( 4d) 0.00000 49 Br 1 dx2y2 Ryd( 6d) 0.00000 50 Br 1 dz2 Cor( 3d) 1.99999 51 Br 1 dz2 Ryd( 4d) 0.00098 52 Br 1 dz2 Ryd( 5d) 0.00000 53 Br 1 dz2 Ryd( 6d) 0.00000 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Br 1 0.00000 27.99998 6.99798 0.00204 35.00000 ======================================================================= * Total * 0.00000 27.99998 6.99798 0.00204 35.00000 Natural Population -------------------------------------------------------- Core 27.99998 ( 99.9999% of 28) Valence 6.99798 ( 99.9711% of 7) Natural Minimal Basis 34.99796 ( 99.9942% of 35) Natural Rydberg Basis 0.00204 ( 0.0058% of 35) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Br 1 [core]4S( 2.00)4p( 5.00) *************************************************** ******* Alpha spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Br 1 S Cor( 1S) 1.00000 -482.85322 2 Br 1 S Cor( 2S) 1.00000 -62.12152 3 Br 1 S Cor( 3S) 1.00000 -9.11835 4 Br 1 S Val( 4S) 0.99906 -0.79876 5 Br 1 S Ryd( 5S) 0.00001 0.58510 6 Br 1 S Ryd( 6S) 0.00000 2.68848 7 Br 1 S Ryd( 7S) 0.00000 3.72865 8 Br 1 S Ryd( 8S) 0.00000 48.05263 9 Br 1 S Ryd( 9S) 0.00000 1019.93880 10 Br 1 px Cor( 2p) 1.00000 -56.28721 11 Br 1 px Cor( 3p) 1.00000 -6.58067 12 Br 1 px Val( 4p) 1.00000 -0.32683 13 Br 1 px Ryd( 5p) 0.00000 0.19493 14 Br 1 px Ryd( 7p) 0.00000 4.21893 15 Br 1 px Ryd( 8p) 0.00000 4.97028 16 Br 1 px Ryd( 9p) 0.00000 289.10344 17 Br 1 px Ryd( 6p) 0.00000 1.10946 18 Br 1 py Cor( 2p) 1.00000 -56.28721 19 Br 1 py Cor( 3p) 1.00000 -6.58067 20 Br 1 py Val( 4p) 1.00000 -0.32683 21 Br 1 py Ryd( 5p) 0.00000 0.19493 22 Br 1 py Ryd( 7p) 0.00000 4.21893 23 Br 1 py Ryd( 8p) 0.00000 4.97028 24 Br 1 py Ryd( 9p) 0.00000 289.10344 25 Br 1 py Ryd( 6p) 0.00000 1.10946 26 Br 1 pz Cor( 2p) 1.00000 -56.29550 27 Br 1 pz Cor( 3p) 1.00000 -6.60326 28 Br 1 pz Val( 4p) 0.99927 -0.37462 29 Br 1 pz Ryd( 5p) 0.00073 0.17696 30 Br 1 pz Ryd( 7p) 0.00000 4.18412 31 Br 1 pz Ryd( 8p) 0.00000 4.92894 32 Br 1 pz Ryd( 9p) 0.00000 289.09684 33 Br 1 pz Ryd( 6p) 0.00000 1.10250 34 Br 1 dxy Cor( 3d) 1.00000 -2.65144 35 Br 1 dxy Ryd( 4d) 0.00000 0.49313 36 Br 1 dxy Ryd( 5d) 0.00000 2.17617 37 Br 1 dxy Ryd( 6d) 0.00000 5.55176 38 Br 1 dxz Cor( 3d) 1.00000 -2.66815 39 Br 1 dxz Ryd( 4d) 0.00000 0.45961 40 Br 1 dxz Ryd( 5d) 0.00000 2.14979 41 Br 1 dxz Ryd( 6d) 0.00000 5.52445 42 Br 1 dyz Cor( 3d) 1.00000 -2.66815 43 Br 1 dyz Ryd( 4d) 0.00000 0.45961 44 Br 1 dyz Ryd( 5d) 0.00000 2.14979 45 Br 1 dyz Ryd( 6d) 0.00000 5.52445 46 Br 1 dx2y2 Cor( 3d) 1.00000 -2.65144 47 Br 1 dx2y2 Ryd( 4d) 0.00000 0.49313 48 Br 1 dx2y2 Ryd( 5d) 0.00000 2.17617 49 Br 1 dx2y2 Ryd( 6d) 0.00000 5.55176 50 Br 1 dz2 Cor( 3d) 0.99999 -2.67370 51 Br 1 dz2 Ryd( 4d) 0.00093 0.44851 52 Br 1 dz2 Ryd( 5d) 0.00000 2.14121 53 Br 1 dz2 Ryd( 6d) 0.00000 5.51550 WARNING: Population inversion found on atom Br 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Br 1 -0.50000 13.99999 3.99833 0.00168 18.00000 ======================================================================= * Total * -0.50000 13.99999 3.99833 0.00168 18.00000 Natural Population -------------------------------------------------------- Core 13.99999 ( 99.9999% of 14) Valence 3.99833 ( 99.9583% of 4) Natural Minimal Basis 17.99832 ( 99.9907% of 18) Natural Rydberg Basis 0.00168 ( 0.0093% of 18) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Br 1 [core]4S( 1.00)4p( 3.00) NATURAL BOND ORBITAL ANALYSIS, alpha spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 17.99999 0.00001 14 0 0 4 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 13.99999 (100.000% of 14) Valence Lewis 4.00000 (100.000% of 4) ================== ============================ Total Lewis 17.99999 (100.000% of 18) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 18) Rydberg non-Lewis 0.00001 ( 0.000% of 18) ================== ============================ Total non-Lewis 0.00001 ( 0.000% of 18) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) CR ( 1)Br 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.00000) CR ( 2)Br 1 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 3. (1.00000) CR ( 3)Br 1 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 4. (1.00000) CR ( 4)Br 1 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 5. (1.00000) CR ( 5)Br 1 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 6. (1.00000) CR ( 6)Br 1 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 7. (1.00000) CR ( 7)Br 1 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 8. (1.00000) CR ( 8)Br 1 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 9. (1.00000) CR ( 9)Br 1 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 10. (1.00000) CR (10)Br 1 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 11. (1.00000) CR (11)Br 1 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 12. (1.00000) CR (12)Br 1 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 13. (1.00000) CR (13)Br 1 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 14. (0.99999) CR (14)Br 1 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 15. (1.00000) LP ( 1)Br 1 s( 99.91%)p 0.00( 0.00%)d 0.00( 0.09%) 0.0000 -0.0000 -0.0000 0.9995 -0.0023 0.0003 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0305 -0.0002 0.0000 16. (1.00000) LP ( 2)Br 1 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 1.0000 0.0012 -0.0001 -0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.00000) LP ( 3)Br 1 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 1.0000 0.0012 -0.0001 -0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.00000) LP ( 4)Br 1 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 -0.0000 0.9996 -0.0270 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 19. (0.00000) RY*( 1)Br 1 s(100.00%) 20. (0.00000) RY*( 2)Br 1 s(100.00%) 21. (0.00000) RY*( 3)Br 1 s(100.00%) 22. (0.00000) RY*( 4)Br 1 s(100.00%) 23. (0.00000) RY*( 5)Br 1 s(100.00%) 24. (0.00000) RY*( 6)Br 1 s( 0.00%)p 1.00(100.00%) 25. (0.00000) RY*( 7)Br 1 s( 0.00%)p 1.00(100.00%) 26. (0.00000) RY*( 8)Br 1 s( 0.00%)p 1.00(100.00%) 27. (0.00000) RY*( 9)Br 1 s( 0.00%)p 1.00(100.00%) 28. (0.00000) RY*(10)Br 1 s( 0.00%)p 1.00(100.00%) 29. (0.00000) RY*(11)Br 1 s( 0.00%)p 1.00(100.00%) 30. (0.00000) RY*(12)Br 1 s( 0.00%)p 1.00(100.00%) 31. (0.00000) RY*(13)Br 1 s( 0.00%)p 1.00(100.00%) 32. (0.00000) RY*(14)Br 1 s( 0.00%)p 1.00(100.00%) 33. (0.00000) RY*(15)Br 1 s( 0.00%)p 1.00(100.00%) 34. (0.00000) RY*(16)Br 1 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*(17)Br 1 s( 0.00%)p 1.00(100.00%) 36. (0.00000) RY*(18)Br 1 s( 0.00%)p 1.00(100.00%) 37. (0.00000) RY*(19)Br 1 s( 0.00%)p 1.00(100.00%) 38. (0.00000) RY*(20)Br 1 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*(21)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 40. (0.00000) RY*(22)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 41. (0.00000) RY*(23)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 42. (0.00000) RY*(24)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 43. (0.00000) RY*(25)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 44. (0.00000) RY*(26)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 45. (0.00000) RY*(27)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 46. (0.00000) RY*(28)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 47. (0.00000) RY*(29)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 48. (0.00000) RY*(30)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 49. (0.00000) RY*(31)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 50. (0.00000) RY*(32)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 51. (0.00000) RY*(33)Br 1 s( 0.09%)p 0.00( 0.00%)d99.99( 99.91%) 52. (0.00000) RY*(34)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 53. (0.00000) RY*(35)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 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 ======================================================================================== 16. LP ( 2)Br 1 -- -- 90.0 0.0 -- -- -- -- 17. LP ( 3)Br 1 -- -- 90.0 90.0 -- -- -- -- 18. LP ( 4)Br 1 -- -- 0.0 0.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 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 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Br) 1. CR ( 1)Br 1 1.00000 -482.85322 2. CR ( 2)Br 1 1.00000 -62.12152 3. CR ( 3)Br 1 1.00000 -9.11835 4. CR ( 4)Br 1 1.00000 -56.28721 5. CR ( 5)Br 1 1.00000 -6.58067 6. CR ( 6)Br 1 1.00000 -56.28721 7. CR ( 7)Br 1 1.00000 -6.58067 8. CR ( 8)Br 1 1.00000 -56.29550 9. CR ( 9)Br 1 1.00000 -6.60326 10. CR ( 10)Br 1 1.00000 -2.65144 11. CR ( 11)Br 1 1.00000 -2.66815 12. CR ( 12)Br 1 1.00000 -2.66815 13. CR ( 13)Br 1 1.00000 -2.65144 14. CR ( 14)Br 1 0.99999 -2.67370 15. LP ( 1)Br 1 1.00000 -0.79994 16. LP ( 2)Br 1 1.00000 -0.32683 17. LP ( 3)Br 1 1.00000 -0.32683 18. LP ( 4)Br 1 1.00000 -0.37502 19. RY*( 1)Br 1 0.00000 0.58510 20. RY*( 2)Br 1 0.00000 2.68848 21. RY*( 3)Br 1 0.00000 3.72865 22. RY*( 4)Br 1 0.00000 48.05263 23. RY*( 5)Br 1 0.00000 1019.93880 24. RY*( 6)Br 1 0.00000 0.19493 25. RY*( 7)Br 1 0.00000 4.21893 26. RY*( 8)Br 1 0.00000 4.97028 27. RY*( 9)Br 1 0.00000 289.10344 28. RY*( 10)Br 1 0.00000 1.10946 29. RY*( 11)Br 1 0.00000 0.19493 30. RY*( 12)Br 1 0.00000 4.21893 31. RY*( 13)Br 1 0.00000 4.97028 32. RY*( 14)Br 1 0.00000 289.10344 33. RY*( 15)Br 1 0.00000 1.10946 34. RY*( 16)Br 1 0.00000 0.17736 35. RY*( 17)Br 1 0.00000 4.18412 36. RY*( 18)Br 1 0.00000 4.92894 37. RY*( 19)Br 1 0.00000 289.09684 38. RY*( 20)Br 1 0.00000 1.10250 39. RY*( 21)Br 1 0.00000 0.49313 40. RY*( 22)Br 1 0.00000 2.17617 41. RY*( 23)Br 1 0.00000 5.55176 42. RY*( 24)Br 1 0.00000 0.45961 43. RY*( 25)Br 1 0.00000 2.14979 44. RY*( 26)Br 1 0.00000 5.52445 45. RY*( 27)Br 1 0.00000 0.45961 46. RY*( 28)Br 1 0.00000 2.14979 47. RY*( 29)Br 1 0.00000 5.52445 48. RY*( 30)Br 1 0.00000 0.49313 49. RY*( 31)Br 1 0.00000 2.17617 50. RY*( 32)Br 1 0.00000 5.55176 51. RY*( 33)Br 1 0.00000 0.44968 52. RY*( 34)Br 1 0.00000 2.14122 53. RY*( 35)Br 1 0.00000 5.51550 ------------------------------- Total Lewis 17.99999 ( 99.9999%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00001 ( 0.0001%) ------------------------------- Total unit 1 18.00000 (100.0000%) Charge unit 1 -0.50000 *************************************************** ******* Beta spin orbitals ******* *************************************************** NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Br 1 S Cor( 1S) 1.00000 -482.85051 2 Br 1 S Cor( 2S) 1.00000 -62.11980 3 Br 1 S Cor( 3S) 1.00000 -9.11455 4 Br 1 S Val( 4S) 0.99995 -0.75619 5 Br 1 S Ryd( 5S) 0.00001 0.59338 6 Br 1 S Ryd( 6S) 0.00000 2.69930 7 Br 1 S Ryd( 7S) 0.00000 3.73604 8 Br 1 S Ryd( 8S) 0.00000 48.05660 9 Br 1 S Ryd( 9S) 0.00000 1019.94101 10 Br 1 px Cor( 2p) 1.00000 -56.28608 11 Br 1 px Cor( 3p) 1.00000 -6.57890 12 Br 1 px Val( 4p) 0.99985 -0.31282 13 Br 1 px Ryd( 5p) 0.00015 0.19805 14 Br 1 px Ryd( 7p) 0.00000 4.22396 15 Br 1 px Ryd( 8p) 0.00000 4.97937 16 Br 1 px Ryd( 9p) 0.00000 289.10482 17 Br 1 px Ryd( 6p) 0.00000 1.11028 18 Br 1 py Cor( 2p) 1.00000 -56.28608 19 Br 1 py Cor( 3p) 1.00000 -6.57890 20 Br 1 py Val( 4p) 0.99985 -0.31282 21 Br 1 py Ryd( 5p) 0.00015 0.19805 22 Br 1 py Ryd( 7p) 0.00000 4.22396 23 Br 1 py Ryd( 8p) 0.00000 4.97937 24 Br 1 py Ryd( 9p) 0.00000 289.10482 25 Br 1 py Ryd( 6p) 0.00000 1.11028 26 Br 1 pz Cor( 2p) 1.00000 -56.28945 27 Br 1 pz Cor( 3p) 1.00000 -6.59204 28 Br 1 pz Ryd( 4p) 0.00000 -0.23923 29 Br 1 pz Ryd( 5p) 0.00000 0.19794 30 Br 1 pz Val( 7p) 0.00000 4.21237 31 Br 1 pz Ryd( 8p) 0.00000 4.96978 32 Br 1 pz Ryd( 9p) 0.00000 289.10459 33 Br 1 pz Ryd( 6p) 0.00000 1.10822 34 Br 1 dxy Cor( 3d) 1.00000 -2.65044 35 Br 1 dxy Ryd( 4d) 0.00000 0.49995 36 Br 1 dxy Ryd( 5d) 0.00000 2.17958 37 Br 1 dxy Ryd( 6d) 0.00000 5.55536 38 Br 1 dxz Cor( 3d) 1.00000 -2.66202 39 Br 1 dxz Ryd( 4d) 0.00000 0.50152 40 Br 1 dxz Ryd( 5d) 0.00000 2.17019 41 Br 1 dxz Ryd( 6d) 0.00000 5.54387 42 Br 1 dyz Cor( 3d) 1.00000 -2.66202 43 Br 1 dyz Ryd( 4d) 0.00000 0.50152 44 Br 1 dyz Ryd( 5d) 0.00000 2.17019 45 Br 1 dyz Ryd( 6d) 0.00000 5.54387 46 Br 1 dx2y2 Cor( 3d) 1.00000 -2.65044 47 Br 1 dx2y2 Ryd( 4d) 0.00000 0.49995 48 Br 1 dx2y2 Ryd( 5d) 0.00000 2.17958 49 Br 1 dx2y2 Ryd( 6d) 0.00000 5.55536 50 Br 1 dz2 Cor( 3d) 1.00000 -2.66575 51 Br 1 dz2 Ryd( 4d) 0.00005 0.50574 52 Br 1 dz2 Ryd( 5d) 0.00000 2.16894 53 Br 1 dz2 Ryd( 6d) 0.00000 5.54256 WARNING: Population inversion found on atom Br 1 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Br 1 0.50000 13.99999 2.99965 0.00036 17.00000 ======================================================================= * Total * 0.50000 13.99999 2.99965 0.00036 17.00000 Natural Population -------------------------------------------------------- Core 13.99999 ( 99.9999% of 14) Valence 2.99965 ( 99.9883% of 3) Natural Minimal Basis 16.99964 ( 99.9979% of 17) Natural Rydberg Basis 0.00036 ( 0.0021% of 17) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Br 1 [core]4S( 1.00)4p( 2.00) NATURAL BOND ORBITAL ANALYSIS, beta spin orbitals: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 0.90 16.99999 0.00001 14 0 0 3 0 0 0.00 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 13.99999 (100.000% of 14) Valence Lewis 3.00000 (100.000% of 3) ================== ============================ Total Lewis 16.99999 (100.000% of 17) ----------------------------------------------------- Valence non-Lewis 0.00000 ( 0.000% of 17) Rydberg non-Lewis 0.00001 ( 0.000% of 17) ================== ============================ Total non-Lewis 0.00001 ( 0.000% of 17) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.00000) CR ( 1)Br 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 2. (1.00000) CR ( 2)Br 1 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 3. (1.00000) CR ( 3)Br 1 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 4. (1.00000) CR ( 4)Br 1 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 5. (1.00000) CR ( 5)Br 1 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 6. (1.00000) CR ( 6)Br 1 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 7. (1.00000) CR ( 7)Br 1 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 8. (1.00000) CR ( 8)Br 1 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 9. (1.00000) CR ( 9)Br 1 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 10. (1.00000) CR (10)Br 1 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 11. (1.00000) CR (11)Br 1 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 12. (1.00000) CR (12)Br 1 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 13. (1.00000) CR (13)Br 1 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 14. (1.00000) CR (14)Br 1 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 15. (1.00000) LP ( 1)Br 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0000 1.0000 0.0023 -0.0003 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0067 -0.0018 -0.0001 16. (1.00000) LP ( 2)Br 1 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 0.9999 0.0122 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.00000) LP ( 3)Br 1 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 0.9999 0.0122 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (0.00000) LP*( 4)Br 1 s(100.00%) 19. (0.00000) RY*( 1)Br 1 s(100.00%) 20. (0.00000) RY*( 2)Br 1 s(100.00%) 21. (0.00000) RY*( 3)Br 1 s(100.00%) 22. (0.00000) RY*( 4)Br 1 s(100.00%) 23. (0.00000) RY*( 5)Br 1 s( 0.00%)p 1.00(100.00%) 24. (0.00000) RY*( 6)Br 1 s( 0.00%)p 1.00(100.00%) 25. (0.00000) RY*( 7)Br 1 s( 0.00%)p 1.00(100.00%) 26. (0.00000) RY*( 8)Br 1 s( 0.00%)p 1.00(100.00%) 27. (0.00000) RY*( 9)Br 1 s( 0.00%)p 1.00(100.00%) 28. (0.00000) RY*(10)Br 1 s( 0.00%)p 1.00(100.00%) 29. (0.00000) RY*(11)Br 1 s( 0.00%)p 1.00(100.00%) 30. (0.00000) RY*(12)Br 1 s( 0.00%)p 1.00(100.00%) 31. (0.00000) RY*(13)Br 1 s( 0.00%)p 1.00(100.00%) 32. (0.00000) RY*(14)Br 1 s( 0.00%)p 1.00(100.00%) 33. (0.00000) RY*(15)Br 1 s( 0.00%)p 1.00(100.00%) 34. (0.00000) RY*(16)Br 1 s( 0.00%)p 1.00(100.00%) 35. (0.00000) RY*(17)Br 1 s( 0.00%)p 1.00(100.00%) 36. (0.00000) RY*(18)Br 1 s( 0.00%)p 1.00(100.00%) 37. (0.00000) RY*(19)Br 1 s( 0.00%)p 1.00(100.00%) 38. (0.00000) RY*(20)Br 1 s( 0.00%)p 1.00(100.00%) 39. (0.00000) RY*(21)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 40. (0.00000) RY*(22)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 41. (0.00000) RY*(23)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 42. (0.00000) RY*(24)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 43. (0.00000) RY*(25)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 44. (0.00000) RY*(26)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 45. (0.00000) RY*(27)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 46. (0.00000) RY*(28)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 47. (0.00000) RY*(29)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 48. (0.00000) RY*(30)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 49. (0.00000) RY*(31)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 50. (0.00000) RY*(32)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 51. (0.00000) RY*(33)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 52. (0.00000) RY*(34)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 53. (0.00000) RY*(35)Br 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 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 ======================================================================================== 16. LP ( 2)Br 1 -- -- 90.0 0.0 -- -- -- -- 17. LP ( 3)Br 1 -- -- 90.0 90.0 -- -- -- -- Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.25 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 None above threshold Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Br) 1. CR ( 1)Br 1 1.00000 -482.85051 2. CR ( 2)Br 1 1.00000 -62.11980 3. CR ( 3)Br 1 1.00000 -9.11455 4. CR ( 4)Br 1 1.00000 -56.28608 5. CR ( 5)Br 1 1.00000 -6.57890 6. CR ( 6)Br 1 1.00000 -56.28608 7. CR ( 7)Br 1 1.00000 -6.57890 8. CR ( 8)Br 1 1.00000 -56.28945 9. CR ( 9)Br 1 1.00000 -6.59204 10. CR ( 10)Br 1 1.00000 -2.65044 11. CR ( 11)Br 1 1.00000 -2.66202 12. CR ( 12)Br 1 1.00000 -2.66202 13. CR ( 13)Br 1 1.00000 -2.65044 14. CR ( 14)Br 1 1.00000 -2.66575 15. LP ( 1)Br 1 1.00000 -0.75625 16. LP ( 2)Br 1 1.00000 -0.31290 17. LP ( 3)Br 1 1.00000 -0.31290 18. LP*( 4)Br 1 0.00000 0.59338 19. RY*( 1)Br 1 0.00000 2.69930 20. RY*( 2)Br 1 0.00000 3.73604 21. RY*( 3)Br 1 0.00000 48.05660 22. RY*( 4)Br 1 0.00000 1019.94101 23. RY*( 5)Br 1 0.00000 0.19812 24. RY*( 6)Br 1 0.00000 4.22397 25. RY*( 7)Br 1 0.00000 4.97937 26. RY*( 8)Br 1 0.00000 289.10482 27. RY*( 9)Br 1 0.00000 1.11028 28. RY*( 10)Br 1 0.00000 0.19812 29. RY*( 11)Br 1 0.00000 4.22397 30. RY*( 12)Br 1 0.00000 4.97937 31. RY*( 13)Br 1 0.00000 289.10482 32. RY*( 14)Br 1 0.00000 1.11028 33. RY*( 15)Br 1 0.00000 -0.23923 34. RY*( 16)Br 1 0.00000 0.19794 35. RY*( 17)Br 1 0.00000 4.21237 36. RY*( 18)Br 1 0.00000 4.96978 37. RY*( 19)Br 1 0.00000 289.10459 38. RY*( 20)Br 1 0.00000 1.10822 39. RY*( 21)Br 1 0.00000 0.49995 40. RY*( 22)Br 1 0.00000 2.17958 41. RY*( 23)Br 1 0.00000 5.55536 42. RY*( 24)Br 1 0.00000 0.50152 43. RY*( 25)Br 1 0.00000 2.17019 44. RY*( 26)Br 1 0.00000 5.54387 45. RY*( 27)Br 1 0.00000 0.50152 46. RY*( 28)Br 1 0.00000 2.17019 47. RY*( 29)Br 1 0.00000 5.54387 48. RY*( 30)Br 1 0.00000 0.49995 49. RY*( 31)Br 1 0.00000 2.17958 50. RY*( 32)Br 1 0.00000 5.55536 51. RY*( 33)Br 1 0.00000 0.50579 52. RY*( 34)Br 1 0.00000 2.16894 53. RY*( 35)Br 1 0.00000 5.54256 ------------------------------- Total Lewis 16.99999 (100.0000%) Valence non-Lewis 0.00000 ( 0.0000%) Rydberg non-Lewis 0.00001 ( 0.0000%) ------------------------------- Total unit 1 17.00000 (100.0000%) Charge unit 1 0.50000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-1\SP\UB3LYP\6-311+G(2d,p)\Br1(2)\BESSELMAN\24-Mar-2 023\0\\#N B3LYP/6-311+G(2d,p) SP GFINPUT POP=(FULL,NBORead) Geom=Conne ctivity\\Br (doublet)\\0,2\Br\\Version=ES64L-G16RevC.01\HF=-2574.10096 53\S2=0.751672\S2-1=0.\S2A=0.750001\RMSD=2.918e-09\Dipole=0.,0.,0.\Qua drupole=1.447007,-0.7235035,-0.7235035,0.,0.,0.\PG=OH [O(Br1)]\\@ The archive entry for this job was punched. AN AIRPLANE IS A COLLECTION OF SPARE PARTS FLYING IN CLOSE FORMATION. Job cpu time: 0 days 0 hours 0 minutes 2.4 seconds. Elapsed time: 0 days 0 hours 0 minutes 2.4 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 16 at Fri Mar 24 20:22:53 2023.