Entering Gaussian System, Link 0=/share/apps/gaussian/g16/g16 Initial command: /share/apps/gaussian/g16/l1.exe "/scratch/webmo-13362/485858/Gau-16842.inp" -scrdir="/scratch/webmo-13362/485858/" Entering Link 1 = /share/apps/gaussian/g16/l1.exe PID= 16843. 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 16-Jun-2020 ****************************************** ----------------------------------------------------------------- #N B3LYP/6-31G(d) 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=1,6=6,7=1,11=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; ---- PBr3 ---- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 P Br 1 B1 Br 1 B2 2 A1 Br 1 B3 2 A2 3 D1 0 Variables: B1 2.25291 B2 2.25291 B3 2.25291 A1 101.6917 A2 101.6917 D1 104.72309 Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 0.000000 0.000000 0.000000 2 35 0 0.000000 0.000000 2.252911 3 35 0 2.206168 0.000000 -0.456542 4 35 0 -0.560692 -2.133729 -0.456542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 1 P 0.000000 2 Br 2.252911 0.000000 3 Br 2.252911 3.494040 0.000000 4 Br 2.252911 3.494040 3.494040 0.000000 Stoichiometry Br3P Framework group C3V[C3(P),3SGV(Br)] Deg. of freedom 2 Full point group C3V NOp 6 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 15 0 -0.000000 0.000000 0.877695 2 35 0 0.000000 2.017285 -0.125385 3 35 0 -1.747020 -1.008642 -0.125385 4 35 0 1.747020 -1.008642 -0.125385 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9923222 0.9923222 0.5245461 Standard basis: 6-31G(d) (6D, 7F) AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1941330000D+05 0.1851598923D-02 0.2909420000D+04 0.1420619174D-01 0.6613640000D+03 0.6999945928D-01 0.1857590000D+03 0.2400788603D+00 0.5919430000D+02 0.4847617180D+00 0.2003100000D+02 0.3351998050D+00 SP 6 1.00 0.000000000000 0.3394780000D+03 -0.2782170105D-02 0.4564616191D-02 0.8101010000D+02 -0.3604990135D-01 0.3369357188D-01 0.2587800000D+02 -0.1166310044D+00 0.1397548834D+00 0.9452210000D+01 0.9683280364D-01 0.3393617168D+00 0.3665660000D+01 0.6144180231D+00 0.4509206237D+00 0.1467460000D+01 0.4037980152D+00 0.2385858009D+00 SP 3 1.00 0.000000000000 0.2156230000D+01 -0.2529241139D+00 -0.1776531273D-01 0.7489970000D+00 0.3285184468D-01 0.2740581964D+00 0.2831450000D+00 0.1081254762D+01 0.7854215630D+00 SP 1 1.00 0.000000000000 0.9983170000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.5500000000D+00 0.1000000000D+01 **** 2 0 S 8 1.00 0.000000000000 0.5743000000D+06 0.2106827531D-03 0.8907000000D+05 0.1612717209D-02 0.2021000000D+05 0.8360109593D-02 0.5736000000D+04 0.3402755882D-01 0.1899000000D+04 0.1085150006D+00 0.6987000000D+03 0.2673969444D+00 0.2778000000D+03 0.4295672215D+00 0.1152000000D+03 0.2869931170D+00 S 2 1.00 0.000000000000 0.3597000000D+02 0.2777729144D+00 0.1550000000D+02 0.7470576360D+00 S 1 1.00 0.000000000000 0.4771000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2077000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.4211000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1610000000D+00 0.1000000000D+01 P 6 1.00 0.000000000000 0.4406000000D+04 0.1395526229D-02 0.1042000000D+04 0.1237482833D-01 0.3321000000D+03 0.6101752413D-01 0.1219000000D+03 0.2267755466D+00 0.4924000000D+02 0.4059758745D+00 0.2116000000D+02 0.4506923223D+00 P 3 1.00 0.000000000000 0.8836000000D+01 0.2920185849D+00 0.3829000000D+01 0.5302208617D+00 0.1643000000D+01 0.2752874045D+00 P 1 1.00 0.000000000000 0.4650000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1427000000D+00 0.1000000000D+01 D 5 1.00 0.000000000000 0.1084000000D+03 0.2158793714D-01 0.3071000000D+02 0.1341760360D+00 0.1066000000D+02 0.3678706466D+00 0.3851000000D+01 0.4918952062D+00 0.1317000000D+01 0.2683219787D+00 D 1 1.00 0.000000000000 0.3380000000D+00 0.1000000000D+01 **** 3 0 S 8 1.00 0.000000000000 0.5743000000D+06 0.2106827531D-03 0.8907000000D+05 0.1612717209D-02 0.2021000000D+05 0.8360109593D-02 0.5736000000D+04 0.3402755882D-01 0.1899000000D+04 0.1085150006D+00 0.6987000000D+03 0.2673969444D+00 0.2778000000D+03 0.4295672215D+00 0.1152000000D+03 0.2869931170D+00 S 2 1.00 0.000000000000 0.3597000000D+02 0.2777729144D+00 0.1550000000D+02 0.7470576360D+00 S 1 1.00 0.000000000000 0.4771000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2077000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.4211000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1610000000D+00 0.1000000000D+01 P 6 1.00 0.000000000000 0.4406000000D+04 0.1395526229D-02 0.1042000000D+04 0.1237482833D-01 0.3321000000D+03 0.6101752413D-01 0.1219000000D+03 0.2267755466D+00 0.4924000000D+02 0.4059758745D+00 0.2116000000D+02 0.4506923223D+00 P 3 1.00 0.000000000000 0.8836000000D+01 0.2920185849D+00 0.3829000000D+01 0.5302208617D+00 0.1643000000D+01 0.2752874045D+00 P 1 1.00 0.000000000000 0.4650000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1427000000D+00 0.1000000000D+01 D 5 1.00 0.000000000000 0.1084000000D+03 0.2158793714D-01 0.3071000000D+02 0.1341760360D+00 0.1066000000D+02 0.3678706466D+00 0.3851000000D+01 0.4918952062D+00 0.1317000000D+01 0.2683219787D+00 D 1 1.00 0.000000000000 0.3380000000D+00 0.1000000000D+01 **** 4 0 S 8 1.00 0.000000000000 0.5743000000D+06 0.2106827531D-03 0.8907000000D+05 0.1612717209D-02 0.2021000000D+05 0.8360109593D-02 0.5736000000D+04 0.3402755882D-01 0.1899000000D+04 0.1085150006D+00 0.6987000000D+03 0.2673969444D+00 0.2778000000D+03 0.4295672215D+00 0.1152000000D+03 0.2869931170D+00 S 2 1.00 0.000000000000 0.3597000000D+02 0.2777729144D+00 0.1550000000D+02 0.7470576360D+00 S 1 1.00 0.000000000000 0.4771000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.2077000000D+01 0.1000000000D+01 S 1 1.00 0.000000000000 0.4211000000D+00 0.1000000000D+01 S 1 1.00 0.000000000000 0.1610000000D+00 0.1000000000D+01 P 6 1.00 0.000000000000 0.4406000000D+04 0.1395526229D-02 0.1042000000D+04 0.1237482833D-01 0.3321000000D+03 0.6101752413D-01 0.1219000000D+03 0.2267755466D+00 0.4924000000D+02 0.4059758745D+00 0.2116000000D+02 0.4506923223D+00 P 3 1.00 0.000000000000 0.8836000000D+01 0.2920185849D+00 0.3829000000D+01 0.5302208617D+00 0.1643000000D+01 0.2752874045D+00 P 1 1.00 0.000000000000 0.4650000000D+00 0.1000000000D+01 P 1 1.00 0.000000000000 0.1427000000D+00 0.1000000000D+01 D 5 1.00 0.000000000000 0.1084000000D+03 0.2158793714D-01 0.3071000000D+02 0.1341760360D+00 0.1066000000D+02 0.3678706466D+00 0.3851000000D+01 0.4918952062D+00 0.1317000000D+01 0.2683219787D+00 D 1 1.00 0.000000000000 0.3380000000D+00 0.1000000000D+01 **** There are 66 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 66 symmetry adapted basis functions of A' symmetry. There are 43 symmetry adapted basis functions of A" symmetry. 109 basis functions, 301 primitive gaussians, 109 cartesian basis functions 60 alpha electrons 60 beta electrons nuclear repulsion energy 926.5293718369 Hartrees. NAtoms= 4 NActive= 4 NUniq= 2 SFac= 4.00D+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= 109 RedAO= T EigKep= 7.38D-04 NBF= 66 43 NBsUse= 109 1.00D-06 EigRej= -1.00D+00 NBFU= 66 43 ExpMin= 9.98D-02 ExpMax= 5.74D+05 ExpMxC= 5.74D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (E) (E) (A1) (A2) (E) (E) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (A1) (A1) (E) (E) (A2) (E) (E) (A2) (A1) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=27000700. 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. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -8056.54050038 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0060 ********************************************************************** Population analysis using the SCF Density. ********************************************************************** Orbital symmetries: Occupied (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A2) (E) (E) (E) (E) (A1) (A2) (E) (E) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A2) (A1) Virtual (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (E) (E) (A1) (E) (E) (A1) (A2) (A1) (E) (E) (A2) (E) (E) (A1) (E) (E) (E) (E) (E) (E) (A1) (A2) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (E) (E) (A1) (A1) (E) (E) (A1) (E) (E) The electronic state is 1-A1. Alpha occ. eigenvalues -- -482.93159-482.93159-482.93152 -77.21511 -61.89478 Alpha occ. eigenvalues -- -61.89478 -61.89414 -56.41443 -56.41443 -56.41407 Alpha occ. eigenvalues -- -56.41136 -56.41127 -56.41127 -56.41107 -56.41107 Alpha occ. eigenvalues -- -56.41103 -8.60651 -8.60651 -8.60632 -6.67606 Alpha occ. eigenvalues -- -6.55913 -6.55913 -6.55911 -6.54803 -6.54802 Alpha occ. eigenvalues -- -6.54802 -6.54776 -6.54776 -6.54775 -4.83804 Alpha occ. eigenvalues -- -4.83804 -4.83370 -2.67502 -2.67500 -2.67500 Alpha occ. eigenvalues -- -2.67194 -2.67193 -2.67193 -2.67172 -2.67172 Alpha occ. eigenvalues -- -2.67172 -2.66286 -2.66286 -2.66286 -2.66286 Alpha occ. eigenvalues -- -2.66286 -2.66286 -0.83969 -0.78297 -0.78297 Alpha occ. eigenvalues -- -0.60455 -0.42589 -0.42589 -0.38335 -0.33187 Alpha occ. eigenvalues -- -0.33187 -0.30594 -0.30594 -0.29670 -0.28056 Alpha virt. eigenvalues -- -0.08851 -0.06937 -0.06937 0.17937 0.20180 Alpha virt. eigenvalues -- 0.20180 0.27560 0.28137 0.28137 0.30325 Alpha virt. eigenvalues -- 0.30325 0.32769 0.41569 0.41569 0.42310 Alpha virt. eigenvalues -- 0.43417 0.44486 0.44613 0.44613 0.45851 Alpha virt. eigenvalues -- 0.46042 0.46042 0.48574 0.49048 0.49048 Alpha virt. eigenvalues -- 0.50041 0.50041 0.60486 0.60486 0.61021 Alpha virt. eigenvalues -- 0.64463 0.71544 0.71544 0.77699 0.78628 Alpha virt. eigenvalues -- 0.78628 0.96059 1.07050 1.07050 1.55231 Alpha virt. eigenvalues -- 1.59092 1.59092 3.31820 8.59429 8.62569 Alpha virt. eigenvalues -- 8.62569 72.89566 73.71262 73.71262 Molecular Orbital Coefficients: 1 2 3 4 5 (E)--O (E)--O (A1)--O (A1)--O (E)--O Eigenvalues -- -482.93159-482.93159-482.93152 -77.21511 -61.89478 1 1 P 1S 0.00000 0.00000 -0.00001 0.99625 0.00000 2 2S 0.00000 0.00000 -0.00006 0.01409 0.00000 3 2PX -0.00006 0.00000 0.00000 0.00000 0.00000 4 2PY 0.00000 0.00006 0.00000 -0.00000 0.00048 5 2PZ 0.00000 0.00000 -0.00004 -0.00014 0.00000 6 3S 0.00000 0.00000 -0.00022 -0.02711 0.00000 7 3PX 0.00026 0.00000 0.00000 0.00000 0.00000 8 3PY 0.00000 -0.00026 -0.00000 0.00000 -0.00226 9 3PZ 0.00000 -0.00000 0.00022 0.00027 -0.00000 10 4S 0.00000 -0.00000 0.00295 0.00551 -0.00000 11 4PX -0.00105 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00105 0.00000 -0.00000 0.00913 13 4PZ 0.00000 0.00000 -0.00100 -0.00091 0.00000 14 5XX 0.00000 0.00010 -0.00032 0.00926 0.00088 15 5YY 0.00000 -0.00010 -0.00032 0.00926 -0.00088 16 5ZZ 0.00000 0.00000 -0.00029 0.00927 0.00000 17 5XY -0.00012 0.00000 0.00000 0.00000 0.00000 18 5XZ -0.00013 0.00000 0.00000 0.00000 0.00000 19 5YZ 0.00000 0.00013 0.00000 -0.00000 0.00116 20 2 Br 1S 0.00000 0.81224 0.57433 0.00001 -0.34416 21 2S 0.00000 0.02616 0.01841 0.00009 0.95243 22 3S 0.00000 -0.03471 -0.02427 -0.00029 -0.22632 23 4S 0.00000 -0.03492 -0.02436 -0.00031 -0.32559 24 5S 0.00000 -0.01933 -0.01372 0.00048 -0.16733 25 6S 0.00000 -0.01697 -0.01142 -0.00221 -0.14724 26 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 27 7PY 0.00000 -0.00002 -0.00001 -0.00001 -0.00047 28 7PZ 0.00000 0.00001 0.00000 0.00000 0.00022 29 8PX -0.00001 0.00000 0.00000 0.00000 0.00000 30 8PY 0.00000 0.00006 0.00003 0.00003 0.00050 31 8PZ 0.00000 -0.00002 -0.00001 -0.00001 -0.00017 32 9PX 0.00006 0.00000 0.00000 0.00000 0.00000 33 9PY 0.00000 -0.00032 -0.00011 -0.00017 -0.00274 34 9PZ 0.00000 0.00010 0.00007 0.00007 0.00090 35 10PX -0.00010 0.00000 0.00000 0.00000 0.00000 36 10PY 0.00000 0.00080 0.00059 0.00038 0.00700 37 10PZ 0.00000 -0.00032 -0.00028 -0.00007 -0.00278 38 11XX 0.00000 0.03324 0.02318 0.00032 0.29258 39 11YY 0.00000 0.03325 0.02319 0.00033 0.29272 40 11ZZ 0.00000 0.03323 0.02318 0.00032 0.29253 41 11XY -0.00002 0.00000 0.00000 0.00000 0.00000 42 11XZ -0.00001 0.00000 0.00000 0.00000 0.00000 43 11YZ 0.00000 -0.00000 -0.00001 -0.00000 -0.00005 44 12XX 0.00000 0.00886 0.00605 0.00043 0.07673 45 12YY 0.00000 0.00876 0.00589 0.00053 0.07588 46 12ZZ 0.00000 0.00889 0.00598 0.00048 0.07700 47 12XY 0.00011 0.00000 0.00000 0.00000 0.00000 48 12XZ 0.00007 0.00000 0.00000 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0.00000 0.00000 92 9PX 0.00000 0.00000 0.00000 0.00007 -0.00000 93 9PY -0.00000 0.00000 0.00000 -0.00000 0.00000 94 9PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 95 10PX 0.00000 0.00000 0.00000 0.00071 -0.00019 96 10PY 0.00000 0.00000 0.00000 -0.00000 -0.00000 97 10PZ 0.00000 0.00000 0.00000 0.00000 -0.00000 98 11XX 0.00000 -0.00000 0.00000 -0.00000 -0.00000 99 11YY -0.00000 -0.00000 0.00000 -0.00000 -0.00000 100 11ZZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 101 11XY -0.00000 -0.00000 0.00000 -0.00000 0.00000 102 11XZ -0.00000 0.00000 0.00000 -0.00000 -0.00000 103 11YZ -0.00000 -0.00000 -0.00000 0.00000 0.00000 104 12XX -0.00000 -0.00000 0.00000 0.00008 -0.00001 105 12YY 0.00000 -0.00000 0.00000 -0.00001 -0.00000 106 12ZZ -0.00000 0.00000 0.00000 -0.00001 -0.00000 107 12XY 0.00000 0.00000 0.00000 0.00000 -0.00000 108 12XZ 0.00000 0.00000 -0.00000 -0.00000 -0.00000 109 12YZ -0.00000 -0.00000 -0.00000 -0.00000 0.00000 76 77 78 79 80 76 12ZZ 0.06221 77 12XY 0.00000 0.00454 78 12XZ 0.00000 0.00000 0.00453 79 12YZ 0.00000 0.00000 0.00000 0.00252 80 4 Br 1S 0.00000 0.00000 0.00000 -0.00000 2.39680 81 2S -0.00000 -0.00000 -0.00000 0.00000 -0.50326 82 3S 0.00000 0.00000 0.00000 -0.00000 0.07148 83 4S 0.00000 0.00000 0.00000 -0.00000 0.06065 84 5S -0.00000 -0.00000 -0.00000 0.00000 0.00397 85 6S 0.00002 -0.00000 0.00000 0.00000 0.00185 86 7PX 0.00000 -0.00000 -0.00000 -0.00000 0.00000 87 7PY -0.00000 0.00000 0.00000 -0.00000 0.00000 88 7PZ -0.00000 0.00000 0.00000 -0.00000 0.00000 89 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 90 8PY 0.00000 -0.00000 0.00000 0.00000 0.00000 91 8PZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 92 9PX -0.00000 -0.00000 -0.00000 -0.00000 0.00000 93 9PY -0.00000 0.00000 -0.00000 -0.00000 0.00000 94 9PZ -0.00000 0.00000 0.00000 -0.00000 0.00000 95 10PX -0.00022 -0.00000 -0.00000 -0.00000 0.00000 96 10PY -0.00000 0.00009 0.00000 0.00000 0.00000 97 10PZ 0.00000 0.00000 0.00004 -0.00000 0.00000 98 11XX -0.00000 0.00000 0.00000 0.00000 -0.00960 99 11YY -0.00000 0.00000 0.00000 0.00000 -0.00960 100 11ZZ -0.00000 0.00000 0.00000 0.00000 -0.00959 101 11XY -0.00000 0.00000 0.00000 -0.00000 0.00000 102 11XZ 0.00000 0.00000 0.00000 -0.00000 0.00000 103 11YZ 0.00000 0.00000 -0.00000 -0.00000 0.00000 104 12XX -0.00001 -0.00000 0.00000 -0.00000 -0.00001 105 12YY -0.00000 0.00000 0.00000 0.00000 -0.00001 106 12ZZ -0.00000 -0.00000 -0.00000 0.00000 -0.00001 107 12XY 0.00000 -0.00000 -0.00000 0.00000 0.00000 108 12XZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 109 12YZ 0.00000 -0.00000 0.00000 -0.00000 -0.00000 81 82 83 84 85 81 2S 4.73457 82 3S -1.85913 1.98101 83 4S -1.78711 2.61545 4.47767 84 5S -0.09974 0.05380 0.01349 0.99591 85 6S -0.05036 0.04661 0.07461 0.60311 0.55861 86 7PX 0.00000 0.00000 0.00000 0.00000 0.00000 87 7PY 0.00000 0.00000 0.00000 0.00000 0.00000 88 7PZ 0.00000 0.00000 0.00000 0.00000 0.00000 89 8PX 0.00000 0.00000 0.00000 0.00000 0.00000 90 8PY 0.00000 0.00000 0.00000 0.00000 0.00000 91 8PZ 0.00000 0.00000 0.00000 0.00000 0.00000 92 9PX 0.00000 0.00000 0.00000 0.00000 0.00000 93 9PY 0.00000 0.00000 0.00000 0.00000 0.00000 94 9PZ 0.00000 0.00000 0.00000 0.00000 0.00000 95 10PX 0.00000 0.00000 0.00000 0.00000 0.00000 96 10PY 0.00000 0.00000 0.00000 0.00000 0.00000 97 10PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 11XX 0.58109 -0.71295 -1.21390 -0.10261 -0.06312 99 11YY 0.58112 -0.71295 -1.21453 -0.09795 -0.07030 100 11ZZ 0.58112 -0.71303 -1.21471 -0.09704 -0.07140 101 11XY 0.00000 -0.00000 -0.00000 0.00000 -0.00000 102 11XZ -0.00000 -0.00000 0.00000 -0.00000 0.00000 103 11YZ -0.00000 -0.00000 0.00000 -0.00000 0.00000 104 12XX 0.00159 -0.00896 -0.04667 -0.01732 -0.04110 105 12YY 0.00158 -0.00884 -0.04589 -0.02348 -0.04206 106 12ZZ 0.00158 -0.00882 -0.04578 -0.02491 -0.04173 107 12XY -0.00000 0.00000 0.00000 -0.00000 -0.00000 108 12XZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 109 12YZ 0.00000 -0.00000 -0.00000 0.00000 0.00000 86 87 88 89 90 86 7PX 2.30132 87 7PY 0.00000 2.30423 88 7PZ -0.00000 -0.00000 2.30468 89 8PX -0.30651 -0.00000 0.00000 2.43548 90 8PY -0.00000 -0.30968 0.00000 0.00000 2.46199 91 8PZ 0.00000 0.00000 -0.31015 -0.00000 -0.00000 92 9PX 0.00133 0.00000 -0.00000 -0.10262 -0.00000 93 9PY 0.00000 0.00181 -0.00000 -0.00000 -0.12034 94 9PZ -0.00000 -0.00000 0.00188 0.00000 0.00000 95 10PX 0.00076 0.00000 -0.00000 -0.03157 -0.00000 96 10PY 0.00000 0.00084 -0.00000 -0.00000 -0.03742 97 10PZ -0.00000 -0.00000 0.00086 0.00000 0.00000 98 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 99 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 100 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 102 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 12XX 0.00000 0.00000 0.00000 0.00000 0.00000 105 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 106 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 91 92 93 94 95 91 8PZ 2.46586 92 9PX 0.00000 0.60703 93 9PY 0.00000 0.00000 0.69045 94 9PZ -0.12284 -0.00000 -0.00000 0.70149 95 10PX 0.00000 0.31250 0.00000 -0.00000 0.37883 96 10PY 0.00000 0.00000 0.37710 -0.00000 0.00000 97 10PZ -0.03852 -0.00000 -0.00000 0.38881 -0.00000 98 11XX 0.00000 0.00000 0.00000 0.00000 0.00000 99 11YY 0.00000 0.00000 0.00000 0.00000 0.00000 100 11ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 11XY 0.00000 0.00000 0.00000 0.00000 0.00000 102 11XZ 0.00000 0.00000 0.00000 0.00000 0.00000 103 11YZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 12XX 0.00000 0.00000 0.00000 0.00000 0.00000 105 12YY 0.00000 0.00000 0.00000 0.00000 0.00000 106 12ZZ 0.00000 0.00000 0.00000 0.00000 0.00000 107 12XY 0.00000 0.00000 0.00000 0.00000 0.00000 108 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 97 98 99 100 96 10PY 0.47735 97 10PZ -0.00000 0.50048 98 11XX 0.00000 0.00000 2.69171 99 11YY 0.00000 0.00000 -0.09389 2.69220 100 11ZZ 0.00000 0.00000 -0.09387 -0.09392 2.69234 101 11XY 0.00000 0.00000 0.00000 0.00000 -0.00000 102 11XZ 0.00000 0.00000 -0.00000 0.00000 -0.00000 103 11YZ 0.00000 0.00000 0.00000 -0.00000 -0.00000 104 12XX 0.00000 0.00000 0.04795 0.01209 0.01215 105 12YY 0.00000 0.00000 0.01168 0.04844 0.01210 106 12ZZ 0.00000 0.00000 0.01166 0.01204 0.04860 107 12XY 0.00000 0.00000 -0.00000 -0.00000 -0.00000 108 12XZ 0.00000 0.00000 0.00000 0.00000 0.00000 109 12YZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 11XY 1.98241 102 11XZ -0.00000 1.98258 103 11YZ -0.00000 0.00000 1.98268 104 12XX 0.00000 -0.00000 -0.00000 0.06861 105 12YY 0.00000 -0.00000 -0.00000 0.01999 0.06304 106 12ZZ 0.00000 -0.00000 -0.00000 0.01990 0.01973 107 12XY 0.00843 0.00000 0.00000 -0.00000 -0.00000 108 12XZ 0.00000 0.00831 -0.00000 0.00000 -0.00000 109 12YZ 0.00000 -0.00000 0.00823 0.00000 0.00000 106 107 108 109 106 12ZZ 0.06221 107 12XY -0.00000 0.00454 108 12XZ 0.00000 0.00000 0.00453 109 12YZ 0.00000 0.00000 -0.00000 0.00252 Gross orbital populations: 1 1 1 P 1S 1.99863 2 2S 1.99204 3 2PX 1.98750 4 2PY 1.98750 5 2PZ 1.98948 6 3S 1.49072 7 3PX 0.60293 8 3PY 0.60293 9 3PZ 0.79256 10 4S 0.38034 11 4PX 0.10845 12 4PY 0.10845 13 4PZ 0.30607 14 5XX 0.00276 15 5YY 0.00276 16 5ZZ -0.01972 17 5XY 0.03255 18 5XZ 0.02652 19 5YZ 0.02652 20 2 Br 1S 2.00264 21 2S 2.18447 22 3S 0.74205 23 4S 1.67011 24 5S 1.18944 25 6S 0.83232 26 7PX 1.99737 27 7PY 1.99677 28 7PZ 1.99728 29 8PX 1.99395 30 8PY 1.99181 31 8PZ 1.99357 32 9PX 1.02292 33 9PY 0.81853 34 9PZ 0.98609 35 10PX 0.90765 36 10PY 0.61184 37 10PZ 0.85434 38 11XX 1.05559 39 11YY 1.05485 40 11ZZ 1.05555 41 11XY 1.99066 42 11XZ 1.99090 43 11YZ 1.99057 44 12XX 0.05228 45 12YY 0.09914 46 12ZZ 0.05837 47 12XY 0.01657 48 12XZ 0.01043 49 12YZ 0.02560 50 3 Br 1S 2.00264 51 2S 2.18447 52 3S 0.74205 53 4S 1.67011 54 5S 1.18944 55 6S 0.83232 56 7PX 1.99692 57 7PY 1.99722 58 7PZ 1.99728 59 8PX 1.99234 60 8PY 1.99341 61 8PZ 1.99357 62 9PX 0.86963 63 9PY 0.97182 64 9PZ 0.98609 65 10PX 0.68579 66 10PY 0.83370 67 10PZ 0.85434 68 11XX 1.05508 69 11YY 1.05545 70 11ZZ 1.05555 71 11XY 1.99057 72 11XZ 1.99065 73 11YZ 1.99082 74 12XX 0.08525 75 12YY 0.06182 76 12ZZ 0.05837 77 12XY 0.02093 78 12XZ 0.02181 79 12YZ 0.01423 80 4 Br 1S 2.00264 81 2S 2.18447 82 3S 0.74205 83 4S 1.67011 84 5S 1.18944 85 6S 0.83232 86 7PX 1.99692 87 7PY 1.99722 88 7PZ 1.99728 89 8PX 1.99234 90 8PY 1.99341 91 8PZ 1.99357 92 9PX 0.86963 93 9PY 0.97182 94 9PZ 0.98609 95 10PX 0.68579 96 10PY 0.83370 97 10PZ 0.85434 98 11XX 1.05508 99 11YY 1.05545 100 11ZZ 1.05555 101 11XY 1.99057 102 11XZ 1.99065 103 11YZ 1.99082 104 12XX 0.08525 105 12YY 0.06182 106 12ZZ 0.05837 107 12XY 0.02093 108 12XZ 0.02181 109 12YZ 0.01423 Condensed to atoms (all electrons): 1 2 3 4 1 P 13.909498 0.169829 0.169829 0.169829 2 Br 0.169829 35.104193 -0.040175 -0.040175 3 Br 0.169829 -0.040175 35.104193 -0.040175 4 Br 0.169829 -0.040175 -0.040175 35.104193 Mulliken charges: 1 1 P 0.581014 2 Br -0.193671 3 Br -0.193671 4 Br -0.193671 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 P 0.581014 2 Br -0.193671 3 Br -0.193671 4 Br -0.193671 Electronic spatial extent (au): = 1722.0122 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0000 Y= 0.0000 Z= 0.5563 Tot= 0.5563 Quadrupole moment (field-independent basis, Debye-Ang): XX= -66.8534 YY= -66.8534 ZZ= -66.6618 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0639 YY= -0.0639 ZZ= 0.1277 XY= 0.0000 XZ= 0.0000 YZ= -0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 4.4749 ZZZ= -13.2756 XYY= 0.0000 XXY= -4.4749 XXZ= -7.8691 XZZ= 0.0000 YZZ= 0.0000 YYZ= -7.8691 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.6055 YYYY= -712.6055 ZZZZ= -144.3325 XXXY= -0.0000 XXXZ= 0.0000 YYYX= -0.0000 YYYZ= -7.8945 ZZZX= 0.0000 ZZZY= -0.0000 XXYY= -237.5352 XXZZ= -144.7124 YYZZ= -144.7124 XXYZ= 7.8945 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 9.265293718369D+02 E-N=-2.106402346917D+04 KE= 8.008358613638D+03 Symmetry A' KE= 5.044043186530D+03 Symmetry A" KE= 2.964315427108D+03 Orbital energies and kinetic energies (alpha): 1 2 1 (E)--O -482.931586 583.653446 2 (E)--O -482.931586 583.653446 3 (A1)--O -482.931520 583.633906 4 (A1)--O -77.215112 106.046579 5 (E)--O -61.894782 119.561633 6 (E)--O -61.894782 119.561633 7 (A1)--O -61.894142 119.599003 8 (E)--O -56.414426 117.125285 9 (E)--O -56.414426 117.125285 10 (A1)--O -56.414070 117.139605 11 (A2)--O -56.411357 117.140233 12 (E)--O -56.411268 117.142326 13 (E)--O -56.411268 117.142326 14 (E)--O -56.411066 117.150973 15 (E)--O -56.411066 117.150973 16 (A1)--O -56.411025 117.151010 17 (E)--O -8.606507 27.615287 18 (E)--O -8.606507 27.615287 19 (A1)--O -8.606322 27.620545 20 (A1)--O -6.676062 15.690547 21 (E)--O -6.559131 26.128140 22 (E)--O -6.559131 26.128140 23 (A1)--O -6.559108 26.134404 24 (A2)--O -6.548029 26.145633 25 (E)--O -6.548015 26.149460 26 (E)--O -6.548015 26.149460 27 (E)--O -6.547762 26.147768 28 (E)--O -6.547762 26.147768 29 (A1)--O -6.547751 26.150771 30 (E)--O -4.838042 14.712254 31 (E)--O -4.838042 14.712254 32 (A1)--O -4.833697 14.722612 33 (A1)--O -2.675015 21.381601 34 (E)--O -2.675005 21.386612 35 (E)--O -2.675005 21.386612 36 (A2)--O -2.671935 21.395650 37 (E)--O -2.671930 21.396027 38 (E)--O -2.671930 21.396027 39 (E)--O -2.671719 21.396382 40 (E)--O -2.671719 21.396382 41 (A1)--O -2.671717 21.395466 42 (A2)--O -2.662863 21.403906 43 (E)--O -2.662860 21.404136 44 (E)--O -2.662860 21.404136 45 (E)--O -2.662860 21.404280 46 (E)--O -2.662860 21.404280 47 (A1)--O -2.662857 21.404616 48 (A1)--O -0.839689 3.037012 49 (E)--O -0.782968 3.820842 50 (E)--O -0.782968 3.820842 51 (A1)--O -0.604551 3.054250 52 (E)--O -0.425887 2.306231 53 (E)--O -0.425887 2.306231 54 (A1)--O -0.383346 1.899394 55 (E)--O -0.331871 2.344472 56 (E)--O -0.331871 2.344472 57 (E)--O -0.305941 2.570877 58 (E)--O -0.305941 2.570877 59 (A2)--O -0.296697 2.655858 60 (A1)--O -0.280565 2.543839 61 (A1)--V -0.088512 2.687176 62 (E)--V -0.069369 2.340180 63 (E)--V -0.069369 2.340180 64 (A1)--V 0.179372 1.617361 65 (E)--V 0.201802 1.616317 66 (E)--V 0.201802 1.616317 67 (A1)--V 0.275597 1.830217 68 (E)--V 0.281371 1.862068 69 (E)--V 0.281371 1.862068 70 (E)--V 0.303252 1.989931 71 (E)--V 0.303252 1.989931 72 (A1)--V 0.327691 1.931056 73 (E)--V 0.415693 2.348453 74 (E)--V 0.415693 2.348453 75 (A1)--V 0.423099 2.484935 76 (A2)--V 0.434173 2.294724 77 (A1)--V 0.444863 2.910346 78 (E)--V 0.446130 2.396944 79 (E)--V 0.446130 2.396944 80 (A2)--V 0.458507 2.226857 81 (E)--V 0.460424 2.669532 82 (E)--V 0.460424 2.669532 83 (A1)--V 0.485744 3.061474 84 (E)--V 0.490484 2.541030 85 (E)--V 0.490484 2.541030 86 (E)--V 0.500412 2.647663 87 (E)--V 0.500412 2.647663 88 (E)--V 0.604859 3.138388 89 (E)--V 0.604859 3.138388 90 (A1)--V 0.610209 2.702334 91 (A2)--V 0.644627 3.285398 92 (E)--V 0.715442 3.362090 93 (E)--V 0.715442 3.362090 94 (A1)--V 0.776988 2.311808 95 (E)--V 0.786284 2.443299 96 (E)--V 0.786284 2.443299 97 (A1)--V 0.960594 2.645998 98 (E)--V 1.070500 2.945538 99 (E)--V 1.070500 2.945538 100 (A1)--V 1.552307 6.575105 101 (E)--V 1.590922 6.498588 102 (E)--V 1.590922 6.498588 103 (A1)--V 3.318202 10.914694 104 (A1)--V 8.594289 33.290997 105 (E)--V 8.625693 33.419519 106 (E)--V 8.625693 33.419519 107 (A1)--V 72.895660 336.387770 108 (E)--V 73.712623 339.599298 109 (E)--V 73.712623 339.599298 Total kinetic energy from orbitals= 8.008358613638D+03 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set /AOPNAO / : Write the AO to PNAO transformation to LFN 32 /AOPNHO / : Write the AO to PNHO transformation to LFN 34 /AOPNBO / : Write the AO to PNBO transformation to LFN 36 /DMNAO / : Write the NAO density matrix to LFN 82 /DMNHO / : Write the NHO density matrix to LFN 84 /DMNBO / : Write the NBO density matrix to LFN 86 /FNAO / : Write the NAO Fock matrix to LFN 92 /FNHO / : Write the NHO Fock matrix to LFN 94 /FNBO / : Write the NBO Fock matrix to LFN 96 /FILE / : Set to NBODATA Analyzing the SCF density Job title: PBr3 Storage needed: 36343 in NPA, 47897 in NBO ( 104857488 available) GSVD: LWork= 3439 too small for GESVD, short by 12878 words or 12878 for optimal perf. NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 P 1 S Cor( 1S) 2.00000 -77.04115 2 P 1 S Cor( 2S) 1.99983 -6.76217 3 P 1 S Val( 3S) 1.78724 -0.63251 4 P 1 S Ryd( 4S) 0.01183 0.32766 5 P 1 S Ryd( 5S) 0.00000 3.29310 6 P 1 px Cor( 2p) 1.99997 -4.83598 7 P 1 px Val( 3p) 0.73493 -0.23941 8 P 1 px Ryd( 4p) 0.01036 0.29452 9 P 1 py Cor( 2p) 1.99997 -4.83598 10 P 1 py Val( 3p) 0.73493 -0.23941 11 P 1 py Ryd( 4p) 0.01036 0.29452 12 P 1 pz Cor( 2p) 1.99998 -4.83255 13 P 1 pz Val( 3p) 1.12620 -0.25201 14 P 1 pz Ryd( 4p) 0.00395 0.30132 15 P 1 dxy Ryd( 3d) 0.01250 0.62398 16 P 1 dxz Ryd( 3d) 0.01172 0.63582 17 P 1 dyz Ryd( 3d) 0.01172 0.63582 18 P 1 dx2y2 Ryd( 3d) 0.01250 0.62398 19 P 1 dz2 Ryd( 3d) 0.00641 0.60629 20 Br 2 S Cor( 1S) 2.00000 -476.74097 21 Br 2 S Cor( 2S) 1.99994 -64.40596 22 Br 2 S Cor( 3S) 1.99989 -11.92453 23 Br 2 S Val( 4S) 1.91761 -1.07156 24 Br 2 S Ryd( 5S) 0.00016 1.54757 25 Br 2 S Ryd( 6S) 0.00004 4.58764 26 Br 2 S Ryd( 8S) 0.00002 42.51914 27 Br 2 S Ryd( 7S) 0.00000 35.24420 28 Br 2 px Cor( 2p) 2.00000 -55.67891 29 Br 2 px Cor( 3p) 1.99999 -7.27694 30 Br 2 px Val( 4p) 1.92862 -0.31469 31 Br 2 px Ryd( 5p) 0.00017 0.53908 32 Br 2 py Cor( 2p) 1.99999 -55.68161 33 Br 2 py Cor( 3p) 1.99992 -7.28479 34 Br 2 py Val( 4p) 1.47158 -0.31581 35 Br 2 py Ryd( 5p) 0.00059 0.72408 36 Br 2 pz Cor( 2p) 2.00000 -55.67940 37 Br 2 pz Cor( 3p) 1.99997 -7.27829 38 Br 2 pz Val( 4p) 1.84306 -0.31426 39 Br 2 pz Ryd( 5p) 0.00047 0.56266 40 Br 2 dxy Cor( 3d) 1.99998 -2.67037 41 Br 2 dxy Ryd( 4d) 0.00247 0.50470 42 Br 2 dxz Cor( 3d) 1.99999 -2.66438 43 Br 2 dxz Ryd( 4d) 0.00066 0.47120 44 Br 2 dyz Cor( 3d) 1.99997 -2.67172 45 Br 2 dyz Ryd( 4d) 0.00427 0.57560 46 Br 2 dx2y2 Cor( 3d) 1.99996 -2.67039 47 Br 2 dx2y2 Ryd( 4d) 0.00398 0.57663 48 Br 2 dz2 Cor( 3d) 1.99999 -2.66726 49 Br 2 dz2 Ryd( 4d) 0.00190 0.49133 50 Br 3 S Cor( 1S) 2.00000 -476.74097 51 Br 3 S Cor( 2S) 1.99994 -64.40596 52 Br 3 S Cor( 3S) 1.99989 -11.92453 53 Br 3 S Val( 4S) 1.91761 -1.07156 54 Br 3 S Ryd( 5S) 0.00016 1.54757 55 Br 3 S Ryd( 6S) 0.00004 4.58764 56 Br 3 S Ryd( 8S) 0.00002 42.51914 57 Br 3 S Ryd( 7S) 0.00000 35.24420 58 Br 3 px Cor( 2p) 1.99999 -55.68094 59 Br 3 px Cor( 3p) 1.99994 -7.28283 60 Br 3 px Val( 4p) 1.58584 -0.31553 61 Br 3 px Ryd( 5p) 0.00048 0.67783 62 Br 3 py Cor( 2p) 2.00000 -55.67959 63 Br 3 py Cor( 3p) 1.99997 -7.27891 64 Br 3 py Val( 4p) 1.81436 -0.31497 65 Br 3 py Ryd( 5p) 0.00027 0.58533 66 Br 3 pz Cor( 2p) 2.00000 -55.67940 67 Br 3 pz Cor( 3p) 1.99997 -7.27829 68 Br 3 pz Val( 4p) 1.84306 -0.31426 69 Br 3 pz Ryd( 5p) 0.00047 0.56266 70 Br 3 dxy Cor( 3d) 1.99997 -2.67039 71 Br 3 dxy Ryd( 4d) 0.00360 0.55865 72 Br 3 dxz Cor( 3d) 1.99997 -2.66989 73 Br 3 dxz Ryd( 4d) 0.00337 0.54950 74 Br 3 dyz Cor( 3d) 1.99999 -2.66622 75 Br 3 dyz Ryd( 4d) 0.00156 0.49730 76 Br 3 dx2y2 Cor( 3d) 1.99998 -2.67038 77 Br 3 dx2y2 Ryd( 4d) 0.00285 0.52268 78 Br 3 dz2 Cor( 3d) 1.99999 -2.66726 79 Br 3 dz2 Ryd( 4d) 0.00190 0.49133 80 Br 4 S Cor( 1S) 2.00000 -476.74097 81 Br 4 S Cor( 2S) 1.99994 -64.40596 82 Br 4 S Cor( 3S) 1.99989 -11.92453 83 Br 4 S Val( 4S) 1.91761 -1.07156 84 Br 4 S Ryd( 5S) 0.00016 1.54757 85 Br 4 S Ryd( 6S) 0.00004 4.58764 86 Br 4 S Ryd( 8S) 0.00002 42.51914 87 Br 4 S Ryd( 7S) 0.00000 35.24421 88 Br 4 px Cor( 2p) 1.99999 -55.68094 89 Br 4 px Cor( 3p) 1.99994 -7.28283 90 Br 4 px Val( 4p) 1.58584 -0.31553 91 Br 4 px Ryd( 5p) 0.00048 0.67783 92 Br 4 py Cor( 2p) 2.00000 -55.67959 93 Br 4 py Cor( 3p) 1.99997 -7.27891 94 Br 4 py Val( 4p) 1.81436 -0.31497 95 Br 4 py Ryd( 5p) 0.00027 0.58533 96 Br 4 pz Cor( 2p) 2.00000 -55.67940 97 Br 4 pz Cor( 3p) 1.99997 -7.27829 98 Br 4 pz Val( 4p) 1.84306 -0.31426 99 Br 4 pz Ryd( 5p) 0.00047 0.56266 100 Br 4 dxy Cor( 3d) 1.99997 -2.67039 101 Br 4 dxy Ryd( 4d) 0.00360 0.55865 102 Br 4 dxz Cor( 3d) 1.99997 -2.66989 103 Br 4 dxz Ryd( 4d) 0.00337 0.54950 104 Br 4 dyz Cor( 3d) 1.99999 -2.66622 105 Br 4 dyz Ryd( 4d) 0.00156 0.49730 106 Br 4 dx2y2 Cor( 3d) 1.99998 -2.67038 107 Br 4 dx2y2 Ryd( 4d) 0.00285 0.52268 108 Br 4 dz2 Cor( 3d) 1.99999 -2.66726 109 Br 4 dz2 Ryd( 4d) 0.00190 0.49133 WARNING: Population inversion found on atom Br 2 Population inversion found on atom Br 3 Population inversion found on atom Br 4 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- P 1 0.52559 9.99975 4.38329 0.09136 14.47441 Br 2 -0.17520 27.99961 7.16087 0.01472 35.17520 Br 3 -0.17520 27.99961 7.16087 0.01472 35.17520 Br 4 -0.17520 27.99961 7.16087 0.01472 35.17520 ======================================================================= * Total * 0.00000 93.99857 25.86590 0.13553 120.00000 Natural Population -------------------------------------------------------- Core 93.99857 ( 99.9985% of 94) Valence 25.86590 ( 99.4842% of 26) Natural Minimal Basis 119.86447 ( 99.8871% of 120) Natural Rydberg Basis 0.13553 ( 0.1129% of 120) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- P 1 [core]3S( 1.79)3p( 2.60)4S( 0.01)3d( 0.05)4p( 0.02) Br 2 [core]4S( 1.92)4p( 5.24)4d( 0.01) Br 3 [core]4S( 1.92)4p( 5.24)4d( 0.01) Br 4 [core]4S( 1.92)4p( 5.24)4d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 119.58121 0.41879 47 3 0 10 0 3 0.09 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Core 93.99857 ( 99.998% of 94) Valence Lewis 25.58264 ( 98.395% of 26) ================== ============================ Total Lewis 119.58121 ( 99.651% of 120) ----------------------------------------------------- Valence non-Lewis 0.34194 ( 0.285% of 120) Rydberg non-Lewis 0.07685 ( 0.064% of 120) ================== ============================ Total non-Lewis 0.41879 ( 0.349% of 120) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.99378) BD ( 1) P 1 -Br 2 ( 36.72%) 0.6060* P 1 s( 6.83%)p13.44( 91.78%)d 0.20( 1.39%) 0.0000 0.0000 -0.2546 0.0586 -0.0001 -0.0000 0.0000 0.0000 -0.0000 -0.8063 -0.0520 0.0000 0.5147 -0.0107 -0.0000 -0.0000 0.0931 0.0723 0.0027 ( 63.28%) 0.7955*Br 2 s( 11.06%)p 7.99( 88.45%)d 0.04( 0.49%) 0.0000 0.0000 -0.0000 -0.3326 -0.0029 0.0010 0.0034 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8526 0.0171 -0.0000 -0.0000 -0.3965 -0.0062 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0423 0.0000 0.0517 0.0000 0.0209 2. (1.99378) BD ( 1) P 1 -Br 3 ( 36.72%) 0.6060* P 1 s( 6.83%)p13.44( 91.78%)d 0.20( 1.39%) 0.0000 0.0000 -0.2546 0.0586 -0.0001 0.0000 0.6983 0.0451 0.0000 0.4031 0.0260 0.0000 0.5147 -0.0107 -0.0626 -0.0806 -0.0465 -0.0361 0.0027 ( 63.28%) 0.7955*Br 3 s( 11.06%)p 7.99( 88.45%)d 0.04( 0.49%) 0.0000 0.0000 -0.0000 -0.3326 -0.0029 0.0010 0.0034 -0.0000 -0.0000 -0.0000 -0.7384 -0.0148 -0.0000 -0.0000 -0.4263 -0.0086 -0.0000 -0.0000 -0.3965 -0.0062 -0.0000 -0.0448 0.0000 -0.0366 0.0000 -0.0211 -0.0000 -0.0259 0.0000 0.0209 3. (1.99378) BD ( 1) P 1 -Br 4 ( 36.72%) 0.6060* P 1 s( 6.83%)p13.44( 91.78%)d 0.20( 1.39%) -0.0000 -0.0000 0.2546 -0.0586 0.0001 0.0000 0.6983 0.0451 -0.0000 -0.4031 -0.0260 -0.0000 -0.5147 0.0107 -0.0626 -0.0806 0.0465 0.0361 -0.0027 ( 63.28%) 0.7955*Br 4 s( 11.06%)p 7.99( 88.45%)d 0.04( 0.49%) -0.0000 -0.0000 0.0000 0.3326 0.0029 -0.0010 -0.0034 0.0000 -0.0000 -0.0000 -0.7384 -0.0148 0.0000 0.0000 0.4263 0.0086 0.0000 0.0000 0.3965 0.0062 -0.0000 -0.0448 0.0000 -0.0366 -0.0000 0.0211 0.0000 0.0259 -0.0000 -0.0209 4. (2.00000) CR ( 1) P 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 5. (1.99983) CR ( 2) P 1 s(100.00%) -0.0000 1.0000 -0.0001 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0001 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 6. (1.99997) CR ( 3) P 1 s( 0.00%)p 1.00(100.00%) -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 7. (1.99997) CR ( 4) P 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 1.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 8. (1.99998) CR ( 5) P 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 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 9. (2.00000) CR ( 1)Br 2 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 10. (1.99994) CR ( 2)Br 2 s(100.00%) -0.0000 1.0000 -0.0000 0.0001 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 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. (1.99989) CR ( 3)Br 2 s(100.00%)p 0.00( 0.00%) -0.0000 -0.0000 1.0000 0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0000 0.0000 -0.0000 0.0002 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 12. (2.00000) CR ( 4)Br 2 s( 0.00%)p 1.00(100.00%) 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 13. (1.99999) CR ( 5)Br 2 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 14. (1.99999) CR ( 6)Br 2 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 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 15. (1.99992) CR ( 7)Br 2 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 -0.0000 0.0001 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -1.0000 0.0001 -0.0000 0.0000 -0.0000 0.0002 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 16. (2.00000) CR ( 8)Br 2 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 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 17. (1.99997) CR ( 9)Br 2 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 -0.0000 0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0000 0.0000 1.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 18. (1.99998) CR (10)Br 2 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 -0.0002 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 19. (1.99999) CR (11)Br 2 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 0.0001 -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 20. (1.99997) CR (12)Br 2 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 -0.0001 0.0000 -0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 21. (1.99996) CR (13)Br 2 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 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 22. (1.99999) CR (14)Br 2 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 0.0001 -0.0000 0.0000 -0.0000 0.0001 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 1.0000 0.0000 23. (2.00000) CR ( 1)Br 3 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 24. (1.99994) CR ( 2)Br 3 s(100.00%) -0.0000 1.0000 -0.0000 0.0001 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 25. (1.99989) CR ( 3)Br 3 s(100.00%)p 0.00( 0.00%) -0.0000 -0.0000 1.0000 0.0001 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0001 0.0000 -0.0000 -0.0000 -0.0001 0.0000 0.0000 -0.0000 0.0002 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 26. (1.99999) CR ( 4)Br 3 s( 0.00%)p 1.00(100.00%) -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 27. (1.99994) CR ( 5)Br 3 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 -0.0000 0.0001 -0.0000 0.0000 0.0000 -0.0000 -0.0000 1.0000 -0.0001 0.0000 -0.0000 -0.0000 -0.0001 0.0000 0.0000 -0.0000 0.0001 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 28. (2.00000) CR ( 6)Br 3 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 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 29. (1.99997) CR ( 7)Br 3 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 -0.0000 0.0001 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0001 0.0000 -0.0000 1.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0001 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 30. (2.00000) CR ( 8)Br 3 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 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 31. (1.99997) CR ( 9)Br 3 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 -0.0000 0.0001 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0001 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0001 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 32. (1.99997) CR (10)Br 3 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 0.0001 -0.0000 -0.0000 0.0000 -0.0001 0.0000 1.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 33. (1.99997) CR (11)Br 3 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 -0.0001 0.0000 0.0000 -0.0000 0.0001 -0.0000 0.0000 -0.0000 1.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 34. (1.99999) CR (12)Br 3 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 -0.0001 0.0000 0.0000 -0.0000 0.0001 -0.0000 0.0000 -0.0000 0.0001 -0.0000 -0.0000 0.0000 -0.0000 0.0000 1.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 35. (1.99998) CR (13)Br 3 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 0.0001 -0.0000 -0.0000 0.0000 -0.0002 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 36. (1.99999) CR (14)Br 3 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 -0.0001 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0001 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 37. (2.00000) CR ( 1)Br 4 s(100.00%) 1.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 38. (1.99994) CR ( 2)Br 4 s(100.00%) -0.0000 1.0000 -0.0000 0.0001 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 39. (1.99989) CR ( 3)Br 4 s(100.00%)p 0.00( 0.00%) -0.0000 -0.0000 1.0000 0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0001 -0.0000 -0.0000 -0.0000 -0.0001 0.0000 0.0000 -0.0000 0.0002 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 40. (1.99999) CR ( 4)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 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 41. (1.99994) CR ( 5)Br 4 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 -0.0000 0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0000 -1.0000 0.0001 -0.0000 -0.0000 -0.0000 -0.0001 0.0000 0.0000 -0.0000 0.0001 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 42. (2.00000) CR ( 6)Br 4 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 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 43. (1.99997) CR ( 7)Br 4 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 -0.0000 0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0001 -0.0000 -0.0000 1.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0001 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 44. (2.00000) CR ( 8)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 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 45. (1.99997) CR ( 9)Br 4 s( 0.00%)p 1.00(100.00%) -0.0000 -0.0000 -0.0000 0.0001 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 1.0000 0.0001 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 46. (1.99997) CR (10)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0001 0.0000 0.0000 -0.0000 0.0001 -0.0000 1.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 47. (1.99997) CR (11)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0001 -0.0000 -0.0000 0.0000 -0.0001 0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 48. (1.99999) CR (12)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0001 -0.0000 0.0000 -0.0000 0.0001 -0.0000 0.0000 -0.0000 0.0001 -0.0000 0.0000 -0.0000 0.0000 -0.0000 1.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 49. (1.99998) CR (13)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0001 0.0000 -0.0000 0.0000 -0.0002 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 50. (1.99999) CR (14)Br 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0001 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0001 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 1.0000 0.0000 51. (1.99671) LP ( 1) P 1 s( 80.46%)p 0.24( 19.52%)d 0.00( 0.02%) 0.0000 0.0001 0.8968 0.0204 -0.0001 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.4407 -0.0311 0.0000 0.0000 -0.0000 -0.0000 -0.0131 52. (1.99678) LP ( 1)Br 2 s( 85.72%)p 0.17( 14.28%)d 0.00( 0.00%) 0.0000 -0.0001 -0.0001 0.9258 -0.0010 0.0002 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.2169 0.0034 -0.0000 -0.0000 -0.3094 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0000 0.0055 0.0000 0.0006 0.0000 -0.0029 53. (1.94059) LP ( 2)Br 2 s( 3.18%)p30.37( 96.72%)d 0.03( 0.10%) -0.0000 -0.0001 -0.0002 0.1785 -0.0007 -0.0001 0.0003 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.4706 -0.0024 0.0000 -0.0001 0.8635 -0.0057 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0169 -0.0001 0.0146 -0.0001 0.0215 54. (1.93083) LP ( 3)Br 2 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.9994 -0.0048 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 -0.0291 -0.0001 0.0166 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 55. (1.99678) LP ( 1)Br 3 s( 85.72%)p 0.17( 14.28%)d 0.00( 0.00%) 0.0000 -0.0001 -0.0001 0.9258 -0.0010 0.0002 0.0007 0.0000 -0.0000 -0.0001 -0.1879 -0.0029 -0.0000 -0.0000 -0.1085 -0.0017 -0.0000 -0.0000 -0.3094 -0.0004 -0.0000 -0.0006 -0.0000 -0.0047 -0.0000 -0.0027 -0.0000 -0.0003 0.0000 -0.0029 56. (1.94059) LP ( 2)Br 3 s( 3.18%)p30.37( 96.72%)d 0.03( 0.10%) -0.0000 -0.0001 -0.0002 0.1785 -0.0007 -0.0001 0.0003 -0.0000 -0.0000 -0.0002 -0.4076 0.0021 -0.0000 -0.0001 -0.2353 0.0012 0.0000 -0.0001 0.8635 -0.0057 0.0001 -0.0127 -0.0001 0.0147 -0.0001 0.0085 0.0000 -0.0073 -0.0001 0.0215 57. (1.93083) LP ( 3)Br 3 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.4997 0.0024 0.0000 -0.0000 0.8655 -0.0042 0.0000 -0.0000 0.0000 -0.0000 -0.0001 0.0145 0.0001 -0.0083 -0.0001 0.0144 0.0002 -0.0252 -0.0000 0.0000 58. (1.99678) LP ( 1)Br 4 s( 85.72%)p 0.17( 14.28%)d 0.00( 0.00%) 0.0000 -0.0001 -0.0001 0.9258 -0.0010 0.0002 0.0007 0.0000 0.0000 0.0001 0.1879 0.0029 -0.0000 -0.0000 -0.1085 -0.0017 -0.0000 -0.0000 -0.3094 -0.0004 0.0000 0.0006 0.0000 0.0047 -0.0000 -0.0027 -0.0000 -0.0003 0.0000 -0.0029 59. (1.94059) LP ( 2)Br 4 s( 3.18%)p30.37( 96.72%)d 0.03( 0.10%) -0.0000 -0.0001 -0.0002 0.1785 -0.0007 -0.0001 0.0003 -0.0000 0.0000 0.0002 0.4076 -0.0021 -0.0000 -0.0001 -0.2353 0.0012 0.0000 -0.0001 0.8635 -0.0057 -0.0001 0.0127 0.0001 -0.0147 -0.0001 0.0085 0.0000 -0.0073 -0.0001 0.0215 60. (1.93083) LP ( 3)Br 4 s( 0.00%)p 1.00( 99.89%)d 0.00( 0.11%) -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.4997 -0.0024 0.0000 -0.0000 0.8655 -0.0042 0.0000 -0.0000 0.0000 -0.0000 0.0001 -0.0145 -0.0001 0.0083 -0.0001 0.0144 0.0002 -0.0252 -0.0000 0.0000 61. (0.01904) RY*( 1) P 1 s( 0.00%)p 1.00( 49.03%)d 1.04( 50.97%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1352 0.6871 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.2758 -0.6585 0.0000 62. (0.01904) RY*( 2) P 1 s( 0.00%)p 1.00( 49.03%)d 1.04( 50.97%) 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.1352 -0.6871 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.6585 0.2758 -0.0000 0.0000 0.0000 63. (0.00985) RY*( 3) P 1 s( 35.73%)p 0.16( 5.84%)d 1.64( 58.44%) 0.0000 0.0000 0.0312 0.5968 0.0095 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0516 0.2360 -0.0000 0.0000 -0.0000 0.0000 0.7644 64. (0.00622) RY*( 4) P 1 s( 0.00%)p 1.00( 10.92%)d 8.16( 89.08%) 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0437 0.3275 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.6929 0.6409 -0.0000 65. (0.00622) RY*( 5) P 1 s( 0.00%)p 1.00( 10.92%)d 8.16( 89.08%) 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0437 -0.3275 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.6409 0.6929 0.0000 0.0000 -0.0000 66. (0.00171) RY*( 6) P 1 s( 12.03%)p 5.12( 61.56%)d 2.19( 26.40%) 0.0000 0.0000 0.0176 0.3461 -0.0149 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0118 0.7845 -0.0000 -0.0000 0.0000 0.0000 -0.5138 67. (0.00153) RY*( 7) P 1 s( 0.00%)p 1.00( 42.13%)d 1.37( 57.87%) 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0686 0.6455 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.3844 0.6564 0.0000 0.0000 -0.0000 68. (0.00153) RY*( 8) P 1 s( 0.00%)p 1.00( 42.13%)d 1.37( 57.87%) -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0686 0.6455 -0.0000 0.0000 0.0000 0.0000 0.0000 0.6564 0.3844 0.0000 69. (0.00003) RY*( 9) P 1 s( 53.40%)p 0.61( 32.35%)d 0.27( 14.25%) 70. (0.00000) RY*(10) P 1 s( 97.89%)p 0.01( 1.21%)d 0.01( 0.90%) 71. (0.00171) RY*( 1)Br 2 s( 0.27%)p44.48( 12.02%)d99.99( 87.71%) 0.0000 -0.0000 0.0000 0.0081 -0.0253 0.0444 -0.0041 0.0029 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0170 0.0520 -0.0000 0.0000 0.0322 -0.3408 0.0000 0.0000 0.0000 0.0000 -0.0000 0.8004 -0.0000 0.0601 0.0000 -0.4825 72. (0.00087) RY*( 2)Br 2 s( 0.00%)p 1.00( 0.10%)d99.99( 99.90%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0318 -0.0058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9797 0.0000 -0.1977 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 73. (0.00078) RY*( 3)Br 2 s( 14.50%)p 3.11( 45.05%)d 2.79( 40.44%) 0.0000 0.0000 -0.0000 0.0114 0.3754 -0.0124 0.0615 0.0030 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0469 0.5560 -0.0000 0.0000 0.0046 -0.3731 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0058 -0.0000 0.5116 0.0000 0.3778 74. (0.00021) RY*( 4)Br 2 s( 0.00%)p 1.00( 56.32%)d 0.78( 43.68%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0032 0.7504 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.1352 -0.0000 0.6470 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 75. (0.00020) RY*( 5)Br 2 s( 18.32%)p 1.92( 35.18%)d 2.54( 46.50%) -0.0000 -0.0000 0.0000 -0.0110 0.2259 0.3630 -0.0160 -0.0067 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0340 0.0560 0.0000 -0.0000 -0.0132 -0.5893 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.2104 0.0000 -0.6485 -0.0000 0.0119 76. (0.00009) RY*( 6)Br 2 s( 11.10%)p 0.79( 8.78%)d 7.22( 80.12%) 77. (0.00001) RY*( 7)Br 2 s( 86.43%)p 0.06( 5.39%)d 0.09( 8.18%) 78. (0.00001) RY*( 8)Br 2 s( 58.06%)p 0.67( 39.00%)d 0.05( 2.94%) 79. (0.00001) RY*( 9)Br 2 s( 14.09%)p 3.75( 52.83%)d 2.35( 33.08%) 80. (0.00000) RY*(10)Br 2 s( 99.92%)p 0.00( 0.04%)d 0.00( 0.04%) 81. (0.00000) RY*(11)Br 2 s( 97.33%)p 0.02( 2.27%)d 0.00( 0.40%) 82. (0.00000) RY*(12)Br 2 s( 0.00%)p 1.00( 43.69%)d 1.29( 56.31%) 83. (0.00171) RY*( 1)Br 3 s( 0.27%)p44.48( 12.02%)d99.99( 87.71%) -0.0000 -0.0000 0.0000 0.0081 -0.0253 0.0444 -0.0041 0.0029 -0.0000 -0.0000 0.0148 -0.0451 -0.0000 -0.0000 0.0085 -0.0260 -0.0000 -0.0000 0.0322 -0.3408 0.0000 -0.0521 -0.0000 -0.6932 -0.0000 -0.4002 0.0000 -0.0301 -0.0000 -0.4825 84. (0.00087) RY*( 2)Br 3 s( 0.00%)p 1.00( 0.10%)d99.99( 99.90%) -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0159 0.0029 -0.0000 0.0000 0.0275 -0.0051 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.4899 0.0000 0.0989 0.0000 -0.1712 0.0000 0.8485 -0.0000 -0.0000 85. (0.00078) RY*( 3)Br 3 s( 14.50%)p 3.11( 45.05%)d 2.79( 40.44%) -0.0000 0.0000 0.0000 0.0114 0.3754 -0.0124 0.0615 0.0030 0.0000 -0.0000 0.0406 -0.4815 0.0000 -0.0000 0.0234 -0.2780 -0.0000 -0.0000 0.0046 -0.3731 -0.0000 -0.4430 -0.0000 -0.0050 -0.0000 -0.0029 0.0000 -0.2558 -0.0000 0.3778 86. (0.00021) RY*( 4)Br 3 s( 0.00%)p 1.00( 56.32%)d 0.78( 43.68%) 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0016 -0.3752 0.0000 -0.0000 -0.0028 0.6499 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0676 -0.0000 -0.3235 -0.0000 0.5603 -0.0000 0.1170 0.0000 -0.0000 87. (0.00020) RY*( 5)Br 3 s( 18.32%)p 1.92( 35.18%)d 2.54( 46.50%) 0.0000 0.0000 -0.0000 -0.0110 0.2259 0.3630 -0.0160 -0.0067 -0.0000 0.0000 -0.0295 -0.0485 -0.0000 0.0000 -0.0170 -0.0280 0.0000 0.0000 -0.0132 -0.5893 0.0000 0.5616 0.0000 0.1822 0.0000 0.1052 -0.0000 0.3243 0.0000 0.0119 88. (0.00009) RY*( 6)Br 3 s( 11.10%)p 0.79( 8.78%)d 7.22( 80.12%) 89. (0.00001) RY*( 7)Br 3 s( 54.79%)p 0.72( 39.29%)d 0.11( 5.92%) 90. (0.00002) RY*( 8)Br 3 s( 38.71%)p 0.62( 24.19%)d 0.96( 37.10%) 91. (0.00000) RY*( 9)Br 3 s( 99.22%)p 0.01( 0.55%)d 0.00( 0.22%) 92. (0.00000) RY*(10)Br 3 s( 54.23%)p 0.66( 35.64%)d 0.19( 10.13%) 93. (0.00000) RY*(11)Br 3 s( 8.93%)p 4.88( 43.53%)d 5.33( 47.54%) 94. (0.00000) RY*(12)Br 3 s( 99.95%)p 0.00( 0.01%)d 0.00( 0.04%) 95. (0.00171) RY*( 1)Br 4 s( 0.27%)p44.48( 12.02%)d99.99( 87.71%) -0.0000 0.0000 -0.0000 0.0081 -0.0253 0.0444 -0.0041 0.0029 -0.0000 0.0000 -0.0148 0.0451 0.0000 0.0000 0.0085 -0.0260 0.0000 0.0000 0.0322 -0.3408 -0.0000 0.0521 -0.0000 0.6932 -0.0000 -0.4002 0.0000 -0.0301 -0.0000 -0.4825 96. (0.00087) RY*( 2)Br 4 s( 0.00%)p 1.00( 0.10%)d99.99( 99.90%) -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0159 -0.0029 -0.0000 0.0000 0.0275 -0.0051 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.4899 0.0000 -0.0989 0.0000 -0.1712 0.0000 0.8485 -0.0000 0.0000 97. (0.00078) RY*( 3)Br 4 s( 14.50%)p 3.11( 45.05%)d 2.79( 40.44%) -0.0000 0.0000 -0.0000 0.0114 0.3754 -0.0124 0.0615 0.0030 -0.0000 -0.0000 -0.0406 0.4815 0.0000 0.0000 0.0234 -0.2780 -0.0000 -0.0000 0.0046 -0.3731 -0.0000 0.4430 -0.0000 0.0050 -0.0000 -0.0029 0.0000 -0.2558 -0.0000 0.3778 98. (0.00021) RY*( 4)Br 4 s( 0.00%)p 1.00( 56.32%)d 0.78( 43.68%) 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0016 0.3752 0.0000 -0.0000 -0.0028 0.6499 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0676 -0.0000 0.3235 -0.0000 0.5603 -0.0000 0.1170 0.0000 -0.0000 99. (0.00020) RY*( 5)Br 4 s( 18.32%)p 1.92( 35.18%)d 2.54( 46.50%) 0.0000 -0.0000 0.0000 -0.0110 0.2259 0.3630 -0.0160 -0.0067 0.0000 0.0000 0.0295 0.0485 -0.0000 -0.0000 -0.0170 -0.0280 0.0000 0.0000 -0.0132 -0.5893 0.0000 -0.5616 0.0000 -0.1822 0.0000 0.1052 -0.0000 0.3243 0.0000 0.0119 100. (0.00009) RY*( 6)Br 4 s( 11.10%)p 0.79( 8.78%)d 7.22( 80.12%) 101. (0.00001) RY*( 7)Br 4 s( 54.79%)p 0.72( 39.29%)d 0.11( 5.92%) 102. (0.00002) RY*( 8)Br 4 s( 38.71%)p 0.62( 24.19%)d 0.96( 37.10%) 103. (0.00000) RY*( 9)Br 4 s( 99.22%)p 0.01( 0.55%)d 0.00( 0.22%) 104. (0.00000) RY*(10)Br 4 s( 54.23%)p 0.66( 35.64%)d 0.19( 10.13%) 105. (0.00000) RY*(11)Br 4 s( 8.93%)p 4.88( 43.53%)d 5.33( 47.54%) 106. (0.00000) RY*(12)Br 4 s( 99.95%)p 0.00( 0.01%)d 0.00( 0.04%) 107. (0.11398) BD*( 1) P 1 -Br 2 ( 63.28%) 0.7955* P 1 s( 6.83%)p13.44( 91.78%)d 0.20( 1.39%) 0.0000 0.0000 -0.2546 0.0586 -0.0001 -0.0000 0.0000 0.0000 -0.0000 -0.8063 -0.0520 0.0000 0.5147 -0.0107 -0.0000 -0.0000 0.0931 0.0723 0.0027 ( 36.72%) -0.6060*Br 2 s( 11.06%)p 7.99( 88.45%)d 0.04( 0.49%) 0.0000 0.0000 -0.0000 -0.3326 -0.0029 0.0010 0.0034 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8526 0.0171 -0.0000 -0.0000 -0.3965 -0.0062 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0423 0.0000 0.0517 0.0000 0.0209 108. (0.11398) BD*( 1) P 1 -Br 3 ( 63.28%) 0.7955* P 1 s( 6.83%)p13.44( 91.78%)d 0.20( 1.39%) 0.0000 0.0000 -0.2546 0.0586 -0.0001 0.0000 0.6983 0.0451 0.0000 0.4031 0.0260 0.0000 0.5147 -0.0107 -0.0626 -0.0806 -0.0465 -0.0361 0.0027 ( 36.72%) -0.6060*Br 3 s( 11.06%)p 7.99( 88.45%)d 0.04( 0.49%) 0.0000 0.0000 -0.0000 -0.3326 -0.0029 0.0010 0.0034 -0.0000 -0.0000 -0.0000 -0.7384 -0.0148 -0.0000 -0.0000 -0.4263 -0.0086 -0.0000 -0.0000 -0.3965 -0.0062 -0.0000 -0.0448 0.0000 -0.0366 0.0000 -0.0211 -0.0000 -0.0259 0.0000 0.0209 109. (0.11398) BD*( 1) P 1 -Br 4 ( 63.28%) 0.7955* P 1 s( 6.83%)p13.44( 91.78%)d 0.20( 1.39%) -0.0000 -0.0000 0.2546 -0.0586 0.0001 0.0000 0.6983 0.0451 -0.0000 -0.4031 -0.0260 -0.0000 -0.5147 0.0107 -0.0626 -0.0806 0.0465 0.0361 -0.0027 ( 36.72%) -0.6060*Br 4 s( 11.06%)p 7.99( 88.45%)d 0.04( 0.49%) -0.0000 -0.0000 0.0000 0.3326 0.0029 -0.0010 -0.0034 0.0000 -0.0000 -0.0000 -0.7384 -0.0148 0.0000 0.0000 0.4263 0.0086 0.0000 0.0000 0.3965 0.0062 -0.0000 -0.0448 0.0000 -0.0366 -0.0000 0.0211 0.0000 0.0259 -0.0000 -0.0209 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1) P 1 -Br 2 116.4 90.0 120.4 90.0 4.0 65.2 270.0 1.6 2. BD ( 1) P 1 -Br 3 116.4 210.0 120.4 210.0 4.0 65.2 30.0 1.6 3. BD ( 1) P 1 -Br 4 116.4 330.0 120.4 330.0 4.0 65.2 150.0 1.6 53. LP ( 2)Br 2 -- -- 28.6 90.0 -- -- -- -- 54. LP ( 3)Br 2 -- -- 90.0 0.0 -- -- -- -- 56. LP ( 2)Br 3 -- -- 28.6 210.0 -- -- -- -- 57. LP ( 3)Br 3 -- -- 90.0 120.0 -- -- -- -- 59. LP ( 2)Br 4 -- -- 28.6 330.0 -- -- -- -- 60. LP ( 3)Br 4 -- -- 90.0 60.0 -- -- -- -- 107. BD*( 1) P 1 -Br 2 116.4 90.0 120.4 90.0 4.0 65.2 270.0 1.6 108. BD*( 1) P 1 -Br 3 116.4 210.0 120.4 210.0 4.0 65.2 30.0 1.6 109. BD*( 1) P 1 -Br 4 116.4 330.0 120.4 330.0 4.0 65.2 150.0 1.6 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1) P 1 -Br 2 / 61. RY*( 1) P 1 0.52 0.97 0.020 10. CR ( 2)Br 2 / 61. RY*( 1) P 1 2.02 64.79 0.324 11. CR ( 3)Br 2 / 61. RY*( 1) P 1 2.26 12.31 0.150 24. CR ( 2)Br 3 / 61. RY*( 1) P 1 0.50 64.79 0.162 24. CR ( 2)Br 3 / 62. RY*( 2) P 1 1.51 64.79 0.281 25. CR ( 3)Br 3 / 61. RY*( 1) P 1 0.57 12.31 0.075 25. CR ( 3)Br 3 / 62. RY*( 2) P 1 1.70 12.31 0.130 38. CR ( 2)Br 4 / 61. RY*( 1) P 1 0.50 64.79 0.162 38. CR ( 2)Br 4 / 62. RY*( 2) P 1 1.51 64.79 0.281 39. CR ( 3)Br 4 / 61. RY*( 1) P 1 0.57 12.31 0.075 39. CR ( 3)Br 4 / 62. RY*( 2) P 1 1.70 12.31 0.130 52. LP ( 1)Br 2 / 61. RY*( 1) P 1 2.02 1.36 0.047 52. LP ( 1)Br 2 / 66. RY*( 6) P 1 0.54 1.39 0.024 52. LP ( 1)Br 2 / 68. RY*( 8) P 1 0.71 1.58 0.030 53. LP ( 2)Br 2 / 63. RY*( 3) P 1 0.77 0.79 0.022 53. LP ( 2)Br 2 / 64. RY*( 4) P 1 1.36 0.89 0.031 53. LP ( 2)Br 2 /108. BD*( 1) P 1 -Br 3 3.50 0.30 0.029 53. LP ( 2)Br 2 /109. BD*( 1) P 1 -Br 4 3.50 0.30 0.029 54. LP ( 3)Br 2 / 62. RY*( 2) P 1 1.55 0.70 0.030 54. LP ( 3)Br 2 / 65. RY*( 5) P 1 0.99 0.86 0.026 54. LP ( 3)Br 2 /108. BD*( 1) P 1 -Br 3 4.28 0.27 0.031 54. LP ( 3)Br 2 /109. BD*( 1) P 1 -Br 4 4.28 0.27 0.031 55. LP ( 1)Br 3 / 61. RY*( 1) P 1 0.50 1.36 0.023 55. LP ( 1)Br 3 / 62. RY*( 2) P 1 1.51 1.36 0.041 55. LP ( 1)Br 3 / 66. RY*( 6) P 1 0.54 1.39 0.024 55. LP ( 1)Br 3 / 67. RY*( 7) P 1 0.53 1.58 0.026 56. LP ( 2)Br 3 / 63. RY*( 3) P 1 0.77 0.79 0.022 56. LP ( 2)Br 3 / 65. RY*( 5) P 1 1.02 0.89 0.027 56. LP ( 2)Br 3 /107. BD*( 1) P 1 -Br 2 3.50 0.30 0.029 56. LP ( 2)Br 3 /109. BD*( 1) P 1 -Br 4 3.50 0.30 0.029 57. LP ( 3)Br 3 / 61. RY*( 1) P 1 1.16 0.70 0.026 57. LP ( 3)Br 3 / 64. RY*( 4) P 1 0.74 0.86 0.023 57. LP ( 3)Br 3 /107. BD*( 1) P 1 -Br 2 4.28 0.27 0.031 57. LP ( 3)Br 3 /109. BD*( 1) P 1 -Br 4 4.28 0.27 0.031 58. LP ( 1)Br 4 / 61. RY*( 1) P 1 0.50 1.36 0.023 58. LP ( 1)Br 4 / 62. RY*( 2) P 1 1.51 1.36 0.041 58. LP ( 1)Br 4 / 66. RY*( 6) P 1 0.54 1.39 0.024 58. LP ( 1)Br 4 / 67. RY*( 7) P 1 0.53 1.58 0.026 59. LP ( 2)Br 4 / 63. RY*( 3) P 1 0.77 0.79 0.022 59. LP ( 2)Br 4 / 65. RY*( 5) P 1 1.02 0.89 0.027 59. LP ( 2)Br 4 /107. BD*( 1) P 1 -Br 2 3.50 0.30 0.029 59. LP ( 2)Br 4 /108. BD*( 1) P 1 -Br 3 3.50 0.30 0.029 60. LP ( 3)Br 4 / 61. RY*( 1) P 1 1.16 0.70 0.026 60. LP ( 3)Br 4 / 64. RY*( 4) P 1 0.74 0.86 0.023 60. LP ( 3)Br 4 /107. BD*( 1) P 1 -Br 2 4.28 0.27 0.031 60. LP ( 3)Br 4 /108. BD*( 1) P 1 -Br 3 4.28 0.27 0.031 107. BD*( 1) P 1 -Br 2 / 61. RY*( 1) P 1 2.18 0.43 0.105 107. BD*( 1) P 1 -Br 2 / 68. RY*( 8) P 1 0.56 0.64 0.070 107. BD*( 1) P 1 -Br 2 / 73. RY*( 3)Br 2 0.84 0.58 0.082 108. BD*( 1) P 1 -Br 3 / 61. RY*( 1) P 1 0.54 0.43 0.053 108. BD*( 1) P 1 -Br 3 / 62. RY*( 2) P 1 1.63 0.43 0.091 108. BD*( 1) P 1 -Br 3 / 85. RY*( 3)Br 3 0.84 0.58 0.082 109. BD*( 1) P 1 -Br 4 / 61. RY*( 1) P 1 0.54 0.43 0.053 109. BD*( 1) P 1 -Br 4 / 62. RY*( 2) P 1 1.63 0.43 0.091 109. BD*( 1) P 1 -Br 4 / 97. RY*( 3)Br 4 0.84 0.58 0.082 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (PBr3) 1. BD ( 1) P 1 -Br 2 1.99378 -0.58720 61(g) 2. BD ( 1) P 1 -Br 3 1.99378 -0.58720 3. BD ( 1) P 1 -Br 4 1.99378 -0.58720 4. CR ( 1) P 1 2.00000 -77.04115 5. CR ( 2) P 1 1.99983 -6.76203 6. CR ( 3) P 1 1.99997 -4.83597 7. CR ( 4) P 1 1.99997 -4.83597 8. CR ( 5) P 1 1.99998 -4.83255 9. CR ( 1)Br 2 2.00000 -476.74097 10. CR ( 2)Br 2 1.99994 -64.40624 61(v) 11. CR ( 3)Br 2 1.99989 -11.92495 61(v) 12. CR ( 4)Br 2 2.00000 -55.67891 13. CR ( 5)Br 2 1.99999 -7.27695 14. CR ( 6)Br 2 1.99999 -55.68161 15. CR ( 7)Br 2 1.99992 -7.28476 16. CR ( 8)Br 2 2.00000 -55.67940 17. CR ( 9)Br 2 1.99997 -7.27831 18. CR ( 10)Br 2 1.99998 -2.67037 19. CR ( 11)Br 2 1.99999 -2.66438 20. CR ( 12)Br 2 1.99997 -2.67172 21. CR ( 13)Br 2 1.99996 -2.67039 22. CR ( 14)Br 2 1.99999 -2.66726 23. CR ( 1)Br 3 2.00000 -476.74097 24. CR ( 2)Br 3 1.99994 -64.40624 62(v),61(v) 25. CR ( 3)Br 3 1.99989 -11.92495 62(v),61(v) 26. CR ( 4)Br 3 1.99999 -55.68093 27. CR ( 5)Br 3 1.99994 -7.28280 28. CR ( 6)Br 3 2.00000 -55.67958 29. CR ( 7)Br 3 1.99997 -7.27890 30. CR ( 8)Br 3 2.00000 -55.67940 31. CR ( 9)Br 3 1.99997 -7.27831 32. CR ( 10)Br 3 1.99997 -2.67039 33. CR ( 11)Br 3 1.99997 -2.66989 34. CR ( 12)Br 3 1.99999 -2.66622 35. CR ( 13)Br 3 1.99998 -2.67038 36. CR ( 14)Br 3 1.99999 -2.66726 37. CR ( 1)Br 4 2.00000 -476.74097 38. CR ( 2)Br 4 1.99994 -64.40624 62(v),61(v) 39. CR ( 3)Br 4 1.99989 -11.92495 62(v),61(v) 40. CR ( 4)Br 4 1.99999 -55.68093 41. CR ( 5)Br 4 1.99994 -7.28280 42. CR ( 6)Br 4 2.00000 -55.67958 43. CR ( 7)Br 4 1.99997 -7.27890 44. CR ( 8)Br 4 2.00000 -55.67940 45. CR ( 9)Br 4 1.99997 -7.27831 46. CR ( 10)Br 4 1.99997 -2.67039 47. CR ( 11)Br 4 1.99997 -2.66989 48. CR ( 12)Br 4 1.99999 -2.66622 49. CR ( 13)Br 4 1.99998 -2.67038 50. CR ( 14)Br 4 1.99999 -2.66726 51. LP ( 1) P 1 1.99671 -0.56653 52. LP ( 1)Br 2 1.99678 -0.97781 61(v),68(v),66(v) 53. LP ( 2)Br 2 1.94059 -0.33877 108(v),109(v),64(v),63(v) 54. LP ( 3)Br 2 1.93083 -0.31482 108(v),109(v),62(v),65(v) 55. LP ( 1)Br 3 1.99678 -0.97781 62(v),66(v),67(v),61(v) 56. LP ( 2)Br 3 1.94059 -0.33877 107(v),109(v),65(v),63(v) 57. LP ( 3)Br 3 1.93083 -0.31482 107(v),109(v),61(v),64(v) 58. LP ( 1)Br 4 1.99678 -0.97781 62(v),66(v),67(v),61(v) 59. LP ( 2)Br 4 1.94059 -0.33877 107(v),108(v),65(v),63(v) 60. LP ( 3)Br 4 1.93083 -0.31482 107(v),108(v),61(v),64(v) 61. RY*( 1) P 1 0.01904 0.38215 62. RY*( 2) P 1 0.01904 0.38215 63. RY*( 3) P 1 0.00985 0.45580 64. RY*( 4) P 1 0.00622 0.54763 65. RY*( 5) P 1 0.00622 0.54763 66. RY*( 6) P 1 0.00171 0.41414 67. RY*( 7) P 1 0.00153 0.60056 68. RY*( 8) P 1 0.00153 0.60056 69. RY*( 9) P 1 0.00003 0.51610 70. RY*( 10) P 1 0.00000 3.14412 71. RY*( 1)Br 2 0.00171 0.50087 72. RY*( 2)Br 2 0.00087 0.50604 73. RY*( 3)Br 2 0.00078 0.53503 74. RY*( 4)Br 2 0.00021 0.50535 75. RY*( 5)Br 2 0.00020 0.84643 76. RY*( 6)Br 2 0.00009 0.60773 77. RY*( 7)Br 2 0.00001 4.44204 78. RY*( 8)Br 2 0.00001 1.04047 79. RY*( 9)Br 2 0.00001 2.23402 80. RY*( 10)Br 2 0.00000 34.70338 81. RY*( 11)Br 2 0.00000 41.91435 82. RY*( 12)Br 2 0.00000 0.50372 83. RY*( 1)Br 3 0.00171 0.50087 84. RY*( 2)Br 3 0.00087 0.50604 85. RY*( 3)Br 3 0.00078 0.53503 86. RY*( 4)Br 3 0.00021 0.50535 87. RY*( 5)Br 3 0.00020 0.84643 88. RY*( 6)Br 3 0.00009 0.60773 89. RY*( 7)Br 3 0.00001 0.79062 90. RY*( 8)Br 3 0.00002 0.79120 91. RY*( 9)Br 3 0.00000 45.32228 92. RY*( 10)Br 3 0.00000 2.25956 93. RY*( 11)Br 3 0.00000 0.54214 94. RY*( 12)Br 3 0.00000 35.13218 95. RY*( 1)Br 4 0.00171 0.50087 96. RY*( 2)Br 4 0.00087 0.50604 97. RY*( 3)Br 4 0.00078 0.53503 98. RY*( 4)Br 4 0.00021 0.50535 99. RY*( 5)Br 4 0.00020 0.84643 100. RY*( 6)Br 4 0.00009 0.60773 101. RY*( 7)Br 4 0.00001 0.79062 102. RY*( 8)Br 4 0.00002 0.79120 103. RY*( 9)Br 4 0.00000 45.32228 104. RY*( 10)Br 4 0.00000 2.25956 105. RY*( 11)Br 4 0.00000 0.54214 106. RY*( 12)Br 4 0.00000 35.13218 107. BD*( 1) P 1 -Br 2 0.11398 -0.04290 108(g),109(g),61(g),73(g) 68(g) 108. BD*( 1) P 1 -Br 3 0.11398 -0.04290 107(g),109(g),62(g),85(g) 109. BD*( 1) P 1 -Br 4 0.11398 -0.04290 108(g),107(g),62(g),97(g) ------------------------------- Total Lewis 119.58121 ( 99.6510%) Valence non-Lewis 0.34194 ( 0.2850%) Rydberg non-Lewis 0.07685 ( 0.0640%) ------------------------------- Total unit 1 120.00000 (100.0000%) Charge unit 1 0.00000 Unable to Open any file for archive entry. 1\1\GINC-COMPUTE-0-12\SP\RB3LYP\6-31G(d)\Br3P1\CESCHWARZ\16-Jun-2020\0 \\#N B3LYP/6-31G(d) SP GFINPUT POP=(FULL,NBORead) Geom=Connectivity\\P Br3\\0,1\P\Br,1,2.252911063\Br,1,2.252910795,2,101.6917016\Br,1,2.2529 10795,2,101.6917016,3,104.7230857,0\\Version=ES64L-G16RevC.01\State=1- A1\HF=-8056.5405004\RMSD=6.506e-09\Dipole=-0.1196753,0.155186,-0.09744 54\Quadrupole=-0.0048904,0.0241325,-0.0192422,-0.0552237,0.0346764,-0. 0449658\PG=C03V [C3(P1),3SGV(Br1)]\\@ The archive entry for this job was punched. CHINESE FORTUNE COOKIE OF JAN 1 1967 SAY.... ALL THINGS ARE DIFFICULT BEFORE THEY ARE EASY. WE LEARN SO LITTLE AND FORGET SO MUCH. YOU WILL OVERCOME OBSTACLES TO ACHIEVE SUCCESS. AH SO. Job cpu time: 0 days 0 hours 0 minutes 8.6 seconds. Elapsed time: 0 days 0 hours 0 minutes 8.6 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 16 at Tue Jun 16 11:19:12 2020.