Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11116. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on 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 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 02-May-2019 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\jfg17\2ND YEAR LAB\Project\Complexes\JFG_BROMINE_BRIDG ING_INPUT_BONDING_CORRECTED_OPTIMISED2.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/gen pop=(nbo,full) geom=connectivity gfinput integral =grid=ultrafine pseudo=read ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,75=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; --------------------- BROMINE BRIDGING FREQ --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Br 0.00052 -0.00538 -1.7871 Br -0.0017 0.00472 1.78796 Al 1.72499 0.00007 -0.00092 Al -1.72361 0.00007 0.00043 Cl 2.76083 -1.83488 0.00565 Cl 2.75988 1.83556 -0.00454 Cl -2.76007 -1.83472 0.00378 Cl -2.75927 1.8353 -0.00627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.4828 estimate D2E/DX2 ! ! R2 R(1,4) 2.4835 estimate D2E/DX2 ! ! R3 R(2,3) 2.4863 estimate D2E/DX2 ! ! R4 R(2,4) 2.482 estimate D2E/DX2 ! ! R5 R(3,5) 2.1071 estimate D2E/DX2 ! ! R6 R(3,6) 2.1071 estimate D2E/DX2 ! ! R7 R(4,7) 2.1073 estimate D2E/DX2 ! ! R8 R(4,8) 2.1073 estimate D2E/DX2 ! ! A1 A(3,1,4) 87.9585 estimate D2E/DX2 ! ! A2 A(3,2,4) 87.9153 estimate D2E/DX2 ! ! A3 A(1,3,2) 92.0204 estimate D2E/DX2 ! ! A4 A(1,3,5) 109.9851 estimate D2E/DX2 ! ! A5 A(1,3,6) 109.9868 estimate D2E/DX2 ! ! A6 A(2,3,5) 109.9248 estimate D2E/DX2 ! ! A7 A(2,3,6) 109.9189 estimate D2E/DX2 ! ! A8 A(5,3,6) 121.14 estimate D2E/DX2 ! ! A9 A(1,4,2) 92.1058 estimate D2E/DX2 ! ! A10 A(1,4,7) 109.9188 estimate D2E/DX2 ! ! A11 A(1,4,8) 109.9258 estimate D2E/DX2 ! ! A12 A(2,4,7) 109.9809 estimate D2E/DX2 ! ! A13 A(2,4,8) 109.9753 estimate D2E/DX2 ! ! A14 A(7,4,8) 121.1015 estimate D2E/DX2 ! ! D1 D(4,1,3,2) 0.0182 estimate D2E/DX2 ! ! D2 D(4,1,3,5) 112.0845 estimate D2E/DX2 ! ! D3 D(4,1,3,6) -112.042 estimate D2E/DX2 ! ! D4 D(3,1,4,2) -0.0183 estimate D2E/DX2 ! ! D5 D(3,1,4,7) -112.1675 estimate D2E/DX2 ! ! D6 D(3,1,4,8) 112.1262 estimate D2E/DX2 ! ! D7 D(4,2,3,1) -0.0183 estimate D2E/DX2 ! ! D8 D(4,2,3,5) -112.1385 estimate D2E/DX2 ! ! D9 D(4,2,3,6) 112.1026 estimate D2E/DX2 ! ! D10 D(3,2,4,1) 0.0182 estimate D2E/DX2 ! ! D11 D(3,2,4,7) 112.112 estimate D2E/DX2 ! ! D12 D(3,2,4,8) -112.082 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000516 -0.005375 -1.787102 2 35 0 -0.001702 0.004719 1.787955 3 13 0 1.724994 0.000066 -0.000924 4 13 0 -1.723610 0.000065 0.000428 5 17 0 2.760833 -1.834883 0.005649 6 17 0 2.759883 1.835561 -0.004535 7 17 0 -2.760068 -1.834723 0.003784 8 17 0 -2.759266 1.835296 -0.006274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.575072 0.000000 3 Al 2.482798 2.486280 0.000000 4 Al 2.483526 2.481983 3.448604 0.000000 5 Cl 3.765688 3.767274 2.107141 4.845337 0.000000 6 Cl 3.765727 3.767141 2.107143 4.844665 3.670458 7 Cl 3.764918 3.765023 4.845849 2.107298 5.520901 8 Cl 3.765078 3.764894 4.845275 2.107297 6.628865 6 7 8 6 Cl 0.000000 7 Cl 6.628794 0.000000 8 Cl 5.519149 3.670033 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000516 -0.005375 -1.787102 2 35 0 -0.001702 0.004719 1.787955 3 13 0 1.724994 0.000066 -0.000924 4 13 0 -1.723610 0.000065 0.000428 5 17 0 2.760833 -1.834883 0.005649 6 17 0 2.759883 1.835561 -0.004535 7 17 0 -2.760068 -1.834723 0.003784 8 17 0 -2.759266 1.835296 -0.006274 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5181312 0.2978031 0.2920756 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 2 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 3 13 No pseudopotential on this center. 4 13 No pseudopotential on this center. 5 17 7 D and up 1 94.8130000 -10.00000000 0.00000000 2 165.6440000 66.27291700 0.00000000 2 30.8317000 -28.96859500 0.00000000 2 10.5841000 -12.86633700 0.00000000 2 3.7704000 -1.71021700 0.00000000 S - D 0 128.8391000 3.00000000 0.00000000 1 120.3786000 12.85285100 0.00000000 2 63.5622000 275.67239800 0.00000000 2 18.0695000 115.67771200 0.00000000 2 3.8142000 35.06060900 0.00000000 P - D 0 216.5263000 5.00000000 0.00000000 1 46.5723000 7.47948600 0.00000000 2 147.4685000 613.03200000 0.00000000 2 48.9869000 280.80068500 0.00000000 2 13.2096000 107.87882400 0.00000000 2 3.1831000 15.34395600 0.00000000 6 17 7 D and up 1 94.8130000 -10.00000000 0.00000000 2 165.6440000 66.27291700 0.00000000 2 30.8317000 -28.96859500 0.00000000 2 10.5841000 -12.86633700 0.00000000 2 3.7704000 -1.71021700 0.00000000 S - D 0 128.8391000 3.00000000 0.00000000 1 120.3786000 12.85285100 0.00000000 2 63.5622000 275.67239800 0.00000000 2 18.0695000 115.67771200 0.00000000 2 3.8142000 35.06060900 0.00000000 P - D 0 216.5263000 5.00000000 0.00000000 1 46.5723000 7.47948600 0.00000000 2 147.4685000 613.03200000 0.00000000 2 48.9869000 280.80068500 0.00000000 2 13.2096000 107.87882400 0.00000000 2 3.1831000 15.34395600 0.00000000 7 17 7 D and up 1 94.8130000 -10.00000000 0.00000000 2 165.6440000 66.27291700 0.00000000 2 30.8317000 -28.96859500 0.00000000 2 10.5841000 -12.86633700 0.00000000 2 3.7704000 -1.71021700 0.00000000 S - D 0 128.8391000 3.00000000 0.00000000 1 120.3786000 12.85285100 0.00000000 2 63.5622000 275.67239800 0.00000000 2 18.0695000 115.67771200 0.00000000 2 3.8142000 35.06060900 0.00000000 P - D 0 216.5263000 5.00000000 0.00000000 1 46.5723000 7.47948600 0.00000000 2 147.4685000 613.03200000 0.00000000 2 48.9869000 280.80068500 0.00000000 2 13.2096000 107.87882400 0.00000000 2 3.1831000 15.34395600 0.00000000 8 17 7 D and up 1 94.8130000 -10.00000000 0.00000000 2 165.6440000 66.27291700 0.00000000 2 30.8317000 -28.96859500 0.00000000 2 10.5841000 -12.86633700 0.00000000 2 3.7704000 -1.71021700 0.00000000 S - D 0 128.8391000 3.00000000 0.00000000 1 120.3786000 12.85285100 0.00000000 2 63.5622000 275.67239800 0.00000000 2 18.0695000 115.67771200 0.00000000 2 3.8142000 35.06060900 0.00000000 P - D 0 216.5263000 5.00000000 0.00000000 1 46.5723000 7.47948600 0.00000000 2 147.4685000 613.03200000 0.00000000 2 48.9869000 280.80068500 0.00000000 2 13.2096000 107.87882400 0.00000000 2 3.1831000 15.34395600 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 2 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 5 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 6 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 7 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 8 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** There are 86 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 176 primitive gaussians, 86 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 328.3385147826 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2208. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 8.48D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+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. Keep R1 ints in memory in canonical form, NReq=7325301. 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) = -571.432822696 A.U. after 10 cycles NFock= 10 Conv=0.90D-08 -V/T= 2.1100 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -56.16756 -56.16729 -4.25855 -4.25832 -2.81218 Alpha occ. eigenvalues -- -2.81194 -2.81163 -2.81140 -2.81006 -2.80983 Alpha occ. eigenvalues -- -0.86077 -0.84227 -0.83334 -0.83271 -0.83083 Alpha occ. eigenvalues -- -0.83057 -0.49733 -0.48959 -0.43883 -0.42903 Alpha occ. eigenvalues -- -0.42056 -0.40779 -0.40653 -0.38836 -0.37749 Alpha occ. eigenvalues -- -0.37537 -0.36303 -0.36206 -0.35983 -0.35343 Alpha occ. eigenvalues -- -0.35218 -0.34687 -0.34347 -0.34017 Alpha virt. eigenvalues -- -0.07823 -0.07195 -0.03380 0.01384 0.01409 Alpha virt. eigenvalues -- 0.02456 0.02622 0.04417 0.09164 0.11482 Alpha virt. eigenvalues -- 0.14300 0.14548 0.16914 0.17980 0.19299 Alpha virt. eigenvalues -- 0.21626 0.33101 0.36665 0.37957 0.43344 Alpha virt. eigenvalues -- 0.44402 0.44642 0.45158 0.47221 0.48043 Alpha virt. eigenvalues -- 0.48245 0.51755 0.52532 0.56398 0.59031 Alpha virt. eigenvalues -- 0.60480 0.64121 0.68810 0.70573 0.71757 Alpha virt. eigenvalues -- 0.72300 0.72805 0.73479 0.76528 0.77228 Alpha virt. eigenvalues -- 0.79418 0.80563 0.80801 0.90256 7.97052 Alpha virt. eigenvalues -- 8.22226 9.28442 9.31275 19.00896 19.75553 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -56.16756 -56.16729 -4.25855 -4.25832 -2.81218 1 1 Br 1S -0.00006 -0.00006 -0.00005 -0.00005 0.00002 2 2S 0.00018 0.00017 -0.00028 -0.00028 0.00043 3 3PX -0.00003 0.00003 -0.00013 0.00013 -0.00004 4 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 3PZ -0.00005 -0.00005 0.00019 0.00019 -0.00015 6 4PX 0.00029 -0.00030 -0.00034 0.00035 0.00193 7 4PY 0.00000 0.00000 0.00000 0.00000 0.00001 8 4PZ 0.00034 0.00033 -0.00148 -0.00145 0.00206 9 2 Br 1S -0.00006 -0.00006 -0.00005 -0.00005 -0.00003 10 2S 0.00017 0.00017 -0.00028 -0.00028 -0.00043 11 3PX -0.00003 0.00003 -0.00013 0.00014 0.00003 12 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 3PZ 0.00005 0.00005 -0.00020 -0.00019 -0.00015 14 4PX 0.00029 -0.00030 -0.00033 0.00035 -0.00192 15 4PY 0.00000 0.00000 0.00000 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0.00000 0.00000 0.31939 0.00000 0.00000 67 4PY 0.00000 0.00000 0.00000 0.26031 0.00000 68 4PZ 0.00000 0.00000 0.00000 0.00000 0.35240 69 7 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 4PX 0.48715 67 4PY 0.00000 0.35496 68 4PZ 0.00000 0.00000 0.57035 69 7 Cl 1S 0.00000 0.00000 0.00000 0.72344 70 2S 0.00000 0.00000 0.00000 0.43199 0.37466 71 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00002 78 2S 0.00000 0.00000 0.00000 0.00002 0.00018 79 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PY 0.00000 0.00000 0.00000 0.00000 -0.00008 81 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 4PX 0.00001 0.00000 0.00000 0.00000 0.00000 83 4PY 0.00000 0.00000 0.00000 -0.00009 -0.00106 84 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 3PX 0.52056 72 3PY 0.00000 0.47973 73 3PZ 0.00000 0.00000 0.53622 74 4PX 0.31933 0.00000 0.00000 0.48707 75 4PY 0.00000 0.26045 0.00000 0.00000 0.35530 76 4PZ 0.00000 0.00000 0.35242 0.00000 0.00000 77 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.00009 78 2S 0.00000 -0.00008 0.00000 0.00000 -0.00106 79 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 80 3PY 0.00000 0.00000 0.00000 0.00000 -0.00062 81 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 4PX -0.00001 0.00000 0.00000 -0.00028 0.00000 83 4PY 0.00000 -0.00062 0.00000 0.00000 -0.00657 84 4PZ 0.00000 0.00000 -0.00003 0.00000 0.00000 76 77 78 79 80 76 4PZ 0.57045 77 8 Cl 1S 0.00000 0.72344 78 2S 0.00000 0.43199 0.37466 79 3PX 0.00000 0.00000 0.00000 0.52059 80 3PY 0.00000 0.00000 0.00000 0.00000 0.47970 81 3PZ -0.00003 0.00000 0.00000 0.00000 0.00000 82 4PX 0.00000 0.00000 0.00000 0.31938 0.00000 83 4PY 0.00000 0.00000 0.00000 0.00000 0.26041 84 4PZ -0.00075 0.00000 0.00000 0.00000 0.00000 81 82 83 84 81 3PZ 0.53622 82 4PX 0.00000 0.48717 83 4PY 0.00000 0.00000 0.35520 84 4PZ 0.35242 0.00000 0.00000 0.57045 Gross orbital populations: 1 1 1 Br 1S 0.48303 2 2S 1.48864 3 3PX 0.88772 4 3PY 1.01389 5 3PZ 0.90903 6 4PX 0.68730 7 4PY 0.91000 8 4PZ 0.73231 9 2 Br 1S 0.48304 10 2S 1.48871 11 3PX 0.88765 12 3PY 1.01382 13 3PZ 0.90886 14 4PX 0.68782 15 4PY 0.91016 16 4PZ 0.73257 17 3 Al 1S 1.99972 18 2S 1.99563 19 2PX 1.98727 20 2PY 1.98815 21 2PZ 1.98717 22 3S 0.85533 23 3PX 0.42522 24 3PY 0.51807 25 3PZ 0.34866 26 4S -0.05132 27 4PX 0.07635 28 4PY 0.02452 29 4PZ 0.06316 30 5D 0 0.04247 31 5D+1 0.07322 32 5D-1 0.04875 33 5D+2 0.08701 34 5D-2 0.09690 35 4 Al 1S 1.99972 36 2S 1.99563 37 2PX 1.98727 38 2PY 1.98815 39 2PZ 1.98717 40 3S 0.85532 41 3PX 0.42552 42 3PY 0.51800 43 3PZ 0.34917 44 4S -0.05163 45 4PX 0.07630 46 4PY 0.02461 47 4PZ 0.06307 48 5D 0 0.04260 49 5D+1 0.07343 50 5D-1 0.04877 51 5D+2 0.08701 52 5D-2 0.09694 53 5 Cl 1S 1.16589 54 2S 0.77382 55 3PX 0.88261 56 3PY 0.82688 57 3PZ 0.90665 58 4PX 0.88568 59 4PY 0.74428 60 4PZ 0.97452 61 6 Cl 1S 1.16589 62 2S 0.77382 63 3PX 0.88266 64 3PY 0.82682 65 3PZ 0.90665 66 4PX 0.88582 67 4PY 0.74415 68 4PZ 0.97452 69 7 Cl 1S 1.16588 70 2S 0.77382 71 3PX 0.88258 72 3PY 0.82692 73 3PZ 0.90664 74 4PX 0.88573 75 4PY 0.74453 76 4PZ 0.97462 77 8 Cl 1S 1.16588 78 2S 0.77382 79 3PX 0.88262 80 3PY 0.82688 81 3PZ 0.90664 82 4PX 0.88585 83 4PY 0.74442 84 4PZ 0.97461 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Br 6.794451 -0.046789 0.212187 0.211639 -0.014877 -0.014876 2 Br -0.046789 6.795301 0.211180 0.212412 -0.014829 -0.014834 3 Al 0.212187 0.211180 11.338544 -0.047274 0.429160 0.429152 4 Al 0.211639 0.212412 -0.047274 11.338572 -0.003338 -0.003336 5 Cl -0.014877 -0.014829 0.429160 -0.003338 6.775347 -0.011134 6 Cl -0.014876 -0.014834 0.429152 -0.003336 -0.011134 6.775366 7 Cl -0.014901 -0.014902 -0.003339 0.429186 0.000006 0.000000 8 Cl -0.014895 -0.014908 -0.003338 0.429179 0.000000 0.000006 7 8 1 Br -0.014901 -0.014895 2 Br -0.014902 -0.014908 3 Al -0.003339 -0.003338 4 Al 0.429186 0.429179 5 Cl 0.000006 0.000000 6 Cl 0.000000 0.000006 7 Cl 6.775825 -0.011154 8 Cl -0.011154 6.775830 Mulliken charges: 1 1 Br -0.111940 2 Br -0.112630 3 Al 0.433729 4 Al 0.432960 5 Cl -0.160336 6 Cl -0.160343 7 Cl -0.160720 8 Cl -0.160721 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br -0.111940 2 Br -0.112630 3 Al 0.433729 4 Al 0.432960 5 Cl -0.160336 6 Cl -0.160343 7 Cl -0.160720 8 Cl -0.160721 Electronic spatial extent (au): = 1781.2112 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0159 Y= -0.0009 Z= -0.0042 Tot= 0.0165 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.7647 YY= -114.9616 ZZ= -100.4758 XY= -0.0003 XZ= -0.0166 YZ= 0.0399 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.0306 YY= -4.2276 ZZ= 10.2583 XY= -0.0003 XZ= -0.0166 YZ= 0.0399 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0698 YYY= -0.0299 ZZZ= -0.0026 XYY= 0.0248 XXY= 0.0009 XXZ= 0.0122 XZZ= 0.0016 YZZ= -0.0068 YYZ= 0.0087 XYZ= 0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2917.1586 YYYY= -1126.9240 ZZZZ= -701.9237 XXXY= 0.0002 XXXZ= -0.2556 YYYX= -0.0028 YYYZ= 0.5497 ZZZX= -0.0844 ZZZY= 0.5859 XXYY= -722.7180 XXZZ= -557.0144 YYZZ= -306.9183 XXYZ= 0.4518 YYXZ= -0.0449 ZZXY= -0.0001 N-N= 3.283385147826D+02 E-N=-1.983462146175D+03 KE= 5.148242436784D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -56.167555 79.224695 2 O -56.167294 79.224708 3 O -4.258550 10.837510 4 O -4.258316 10.837515 5 O -2.812180 9.814410 6 O -2.811944 9.814343 7 O -2.811634 9.805830 8 O -2.811400 9.805803 9 O -2.810060 9.800322 10 O -2.809825 9.800359 11 O -0.860771 0.494236 12 O -0.842273 0.585313 13 O -0.833343 0.557142 14 O -0.832712 0.485119 15 O -0.830828 0.587121 16 O -0.830567 0.587976 17 O -0.497329 0.926879 18 O -0.489591 0.859184 19 O -0.438827 0.705998 20 O -0.429032 0.885711 21 O -0.420564 0.843287 22 O -0.407793 0.878489 23 O -0.406533 0.993282 24 O -0.388358 0.768495 25 O -0.377493 0.679788 26 O -0.375369 0.784701 27 O -0.363028 0.823339 28 O -0.362059 0.803996 29 O -0.359825 0.838215 30 O -0.353432 0.867452 31 O -0.352179 0.857394 32 O -0.346866 0.888094 33 O -0.343468 0.860652 34 O -0.340166 0.884762 35 V -0.078233 1.301945 36 V -0.071946 1.670790 37 V -0.033799 1.020754 38 V 0.013842 0.872727 39 V 0.014095 0.911395 40 V 0.024559 0.748076 41 V 0.026217 1.213589 42 V 0.044170 0.839373 43 V 0.091643 0.911923 44 V 0.114816 0.883821 45 V 0.142995 1.284388 46 V 0.145479 1.062546 47 V 0.169140 1.412059 48 V 0.179803 1.277733 49 V 0.192987 1.330203 50 V 0.216258 0.715612 51 V 0.331013 1.215691 52 V 0.366654 1.262389 53 V 0.379566 1.256896 54 V 0.433444 1.188147 55 V 0.444015 1.234699 56 V 0.446417 1.238693 57 V 0.451584 1.199157 58 V 0.472208 1.362748 59 V 0.480428 1.419953 60 V 0.482453 1.360504 61 V 0.517549 1.214082 62 V 0.525319 1.328947 63 V 0.563985 1.395169 64 V 0.590311 1.327748 65 V 0.604797 1.339037 66 V 0.641206 1.380823 67 V 0.688099 1.608895 68 V 0.705733 1.629457 69 V 0.717572 1.659863 70 V 0.723002 1.723655 71 V 0.728054 1.680546 72 V 0.734792 1.761415 73 V 0.765279 1.857141 74 V 0.772284 1.835974 75 V 0.794178 1.692378 76 V 0.805626 1.740669 77 V 0.808006 1.694492 78 V 0.902559 1.748952 79 V 7.970518 2.870776 80 V 8.222265 2.959955 81 V 9.284421 3.151467 82 V 9.312750 3.222250 83 V 19.008963 4.368439 84 V 19.755529 4.447796 Total kinetic energy from orbitals= 5.148242436784D+02 ******************************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 Analyzing the SCF density Job title: BROMINE BRIDGING FREQ Storage needed: 21588 in NPA, 28558 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Br 1 S Val( 4S) 1.86637 -0.76092 2 Br 1 S Ryd( 5S) 0.00022 18.99871 3 Br 1 px Val( 4p) 1.70590 -0.37562 4 Br 1 px Ryd( 5p) 0.00015 0.70224 5 Br 1 py Val( 4p) 1.94600 -0.36131 6 Br 1 py Ryd( 5p) 0.00026 0.56291 7 Br 1 pz Val( 4p) 1.79029 -0.38267 8 Br 1 pz Ryd( 5p) 0.00020 0.59453 9 Br 2 S Val( 4S) 1.86656 -0.76085 10 Br 2 S Ryd( 5S) 0.00022 18.99717 11 Br 2 px Val( 4p) 1.70602 -0.37544 12 Br 2 px Ryd( 5p) 0.00015 0.70229 13 Br 2 py Val( 4p) 1.94607 -0.36117 14 Br 2 py Ryd( 5p) 0.00026 0.56295 15 Br 2 pz Val( 4p) 1.79018 -0.38250 16 Br 2 pz Ryd( 5p) 0.00020 0.59464 17 Al 3 S Cor( 1S) 2.00000 -55.51953 18 Al 3 S Cor( 2S) 1.99964 -4.87441 19 Al 3 S Val( 3S) 0.66234 -0.23619 20 Al 3 S Ryd( 4S) 0.00163 0.23253 21 Al 3 px Cor( 2p) 1.99993 -2.80885 22 Al 3 px Val( 3p) 0.33956 -0.02512 23 Al 3 px Ryd( 4p) 0.00645 0.22484 24 Al 3 py Cor( 2p) 1.99996 -2.80576 25 Al 3 py Val( 3p) 0.33336 0.05111 26 Al 3 py Ryd( 4p) 0.00929 0.23478 27 Al 3 pz Cor( 2p) 1.99993 -2.81044 28 Al 3 pz Val( 3p) 0.33532 -0.06450 29 Al 3 pz Ryd( 4p) 0.00670 0.17802 30 Al 3 dxy Ryd( 3d) 0.01471 0.60031 31 Al 3 dxz Ryd( 3d) 0.01213 0.52584 32 Al 3 dyz Ryd( 3d) 0.00924 0.40854 33 Al 3 dx2y2 Ryd( 3d) 0.01531 0.48898 34 Al 3 dz2 Ryd( 3d) 0.00583 0.51159 35 Al 4 S Cor( 1S) 2.00000 -55.51939 36 Al 4 S Cor( 2S) 1.99964 -4.87401 37 Al 4 S Val( 3S) 0.66220 -0.23590 38 Al 4 S Ryd( 4S) 0.00163 0.23287 39 Al 4 px Cor( 2p) 1.99993 -2.80861 40 Al 4 px Val( 3p) 0.33973 -0.02485 41 Al 4 px Ryd( 4p) 0.00646 0.22507 42 Al 4 py Cor( 2p) 1.99996 -2.80553 43 Al 4 py Val( 3p) 0.33365 0.05107 44 Al 4 py Ryd( 4p) 0.00928 0.23492 45 Al 4 pz Cor( 2p) 1.99993 -2.81019 46 Al 4 pz Val( 3p) 0.33552 -0.06407 47 Al 4 pz Ryd( 4p) 0.00673 0.17824 48 Al 4 dxy Ryd( 3d) 0.01471 0.60053 49 Al 4 dxz Ryd( 3d) 0.01217 0.52613 50 Al 4 dyz Ryd( 3d) 0.00925 0.40866 51 Al 4 dx2y2 Ryd( 3d) 0.01532 0.48897 52 Al 4 dz2 Ryd( 3d) 0.00585 0.51166 53 Cl 5 S Val( 3S) 1.88695 -0.75769 54 Cl 5 S Ryd( 4S) 0.00036 8.14649 55 Cl 5 px Val( 3p) 1.87597 -0.34836 56 Cl 5 px Ryd( 4p) 0.00025 0.86169 57 Cl 5 py Val( 3p) 1.78609 -0.36474 58 Cl 5 py Ryd( 4p) 0.00060 0.88347 59 Cl 5 pz Val( 3p) 1.91883 -0.34284 60 Cl 5 pz Ryd( 4p) 0.00026 0.73043 61 Cl 6 S Val( 3S) 1.88696 -0.75768 62 Cl 6 S Ryd( 4S) 0.00036 8.14685 63 Cl 6 px Val( 3p) 1.87605 -0.34834 64 Cl 6 px Ryd( 4p) 0.00025 0.86163 65 Cl 6 py Val( 3p) 1.78600 -0.36476 66 Cl 6 py Ryd( 4p) 0.00060 0.88356 67 Cl 6 pz Val( 3p) 1.91883 -0.34283 68 Cl 6 pz Ryd( 4p) 0.00026 0.73043 69 Cl 7 S Val( 3S) 1.88693 -0.75746 70 Cl 7 S Ryd( 4S) 0.00036 8.14743 71 Cl 7 px Val( 3p) 1.87599 -0.34816 72 Cl 7 px Ryd( 4p) 0.00025 0.86185 73 Cl 7 py Val( 3p) 1.78617 -0.36450 74 Cl 7 py Ryd( 4p) 0.00060 0.88366 75 Cl 7 pz Val( 3p) 1.91891 -0.34263 76 Cl 7 pz Ryd( 4p) 0.00026 0.73064 77 Cl 8 S Val( 3S) 1.88693 -0.75746 78 Cl 8 S Ryd( 4S) 0.00036 8.14769 79 Cl 8 px Val( 3p) 1.87606 -0.34814 80 Cl 8 px Ryd( 4p) 0.00025 0.86178 81 Cl 8 py Val( 3p) 1.78610 -0.36451 82 Cl 8 py Ryd( 4p) 0.00060 0.88373 83 Cl 8 pz Val( 3p) 1.91891 -0.34263 84 Cl 8 pz Ryd( 4p) 0.00026 0.73064 [ 96 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Br 1 -0.30939 28.00000 7.30855 0.00083 35.30939 Br 2 -0.30966 28.00000 7.30883 0.00083 35.30966 Al 3 1.24864 9.99947 1.67058 0.08130 11.75136 Al 4 1.24803 9.99947 1.67110 0.08140 11.75197 Cl 5 -0.46933 10.00000 7.46784 0.00148 17.46933 Cl 6 -0.46933 10.00000 7.46785 0.00148 17.46933 Cl 7 -0.46949 10.00000 7.46800 0.00148 17.46949 Cl 8 -0.46948 10.00000 7.46800 0.00148 17.46948 ======================================================================= * Total * 0.00000 115.99895 47.83076 0.17030 164.00000 Natural Population -------------------------------------------------------- Effective Core 96.00000 Core 19.99895 ( 99.9947% of 20) Valence 47.83076 ( 99.6474% of 48) Natural Minimal Basis 163.82970 ( 99.8962% of 164) Natural Rydberg Basis 0.17030 ( 0.1038% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Br 1 [core]4S( 1.87)4p( 5.44) Br 2 [core]4S( 1.87)4p( 5.44) Al 3 [core]3S( 0.66)3p( 1.01)3d( 0.06)4p( 0.02) Al 4 [core]3S( 0.66)3p( 1.01)3d( 0.06)4p( 0.02) Cl 5 [core]3S( 1.89)3p( 5.58) Cl 6 [core]3S( 1.89)3p( 5.58) Cl 7 [core]3S( 1.89)3p( 5.58) Cl 8 [core]3S( 1.89)3p( 5.58) 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) 1.90 162.87233 1.12767 10 8 0 16 0 4 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 96.00000 Core 19.99893 ( 99.995% of 20) Valence Lewis 46.87340 ( 97.653% of 48) ================== ============================ Total Lewis 162.87233 ( 99.312% of 164) ----------------------------------------------------- Valence non-Lewis 0.92786 ( 0.566% of 164) Rydberg non-Lewis 0.19981 ( 0.122% of 164) ================== ============================ Total non-Lewis 1.12767 ( 0.688% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.95990) BD ( 1)Br 1 -Al 3 ( 85.26%) 0.9233*Br 1 s( 18.70%)p 4.35( 81.30%) 0.4325 -0.0028 0.7073 -0.0016 0.0017 0.0000 0.5592 0.0057 ( 14.74%) 0.3840*Al 3 s( 19.95%)p 3.86( 76.94%)d 0.16( 3.11%) 0.0000 -0.0008 0.4462 0.0193 0.0002 -0.5390 -0.0233 0.0000 -0.0021 -0.0002 -0.0002 -0.6891 -0.0594 0.0005 0.1462 0.0005 0.0833 0.0531 2. (1.95994) BD ( 1)Br 1 -Al 4 ( 85.28%) 0.9235*Br 1 s( 18.73%)p 4.34( 81.27%) -0.4327 0.0028 0.7069 -0.0017 -0.0017 0.0000 -0.5594 -0.0056 ( 14.72%) 0.3836*Al 4 s( 19.90%)p 3.87( 76.99%)d 0.16( 3.11%) 0.0000 0.0008 -0.4457 -0.0194 0.0002 -0.5393 -0.0231 0.0000 0.0020 0.0002 0.0002 0.6891 0.0593 0.0004 0.1462 -0.0005 -0.0832 -0.0530 3. (1.95983) BD ( 1)Br 2 -Al 3 ( 85.30%) 0.9236*Br 2 s( 18.64%)p 4.37( 81.36%) 0.4317 -0.0028 0.7079 -0.0017 -0.0015 0.0000 -0.5591 -0.0055 ( 14.70%) 0.3834*Al 3 s( 19.87%)p 3.88( 77.02%)d 0.16( 3.10%) 0.0000 -0.0008 0.4454 0.0198 0.0002 -0.5392 -0.0230 0.0000 0.0018 0.0002 0.0002 0.6895 0.0592 -0.0004 -0.1460 0.0005 0.0831 0.0529 4. (1.96003) BD ( 1)Br 2 -Al 4 ( 85.25%) 0.9233*Br 2 s( 18.74%)p 4.34( 81.26%) -0.4329 0.0029 0.7064 -0.0016 0.0015 0.0000 0.5600 0.0057 ( 14.75%) 0.3841*Al 4 s( 19.96%)p 3.85( 76.93%)d 0.16( 3.11%) 0.0000 0.0008 -0.4463 -0.0193 0.0002 -0.5385 -0.0233 0.0000 -0.0018 -0.0002 -0.0002 -0.6894 -0.0594 -0.0004 -0.1462 -0.0005 -0.0832 -0.0532 5. (1.97350) BD ( 1)Al 3 -Cl 5 ( 17.37%) 0.4168*Al 3 s( 30.04%)p 2.23( 66.88%)d 0.10( 3.08%) 0.0000 0.0000 0.5480 -0.0123 0.0000 0.4304 0.0313 0.0000 -0.6927 -0.0524 0.0000 0.0023 0.0002 -0.1315 0.0004 -0.0008 -0.0889 -0.0746 ( 82.63%) 0.9090*Cl 5 s( 27.71%)p 2.61( 72.29%) 0.5263 0.0083 -0.4292 -0.0077 0.7337 0.0173 -0.0025 -0.0001 6. (1.97349) BD ( 1)Al 3 -Cl 6 ( 17.37%) 0.4168*Al 3 s( 30.04%)p 2.23( 66.88%)d 0.10( 3.08%) 0.0000 0.0000 0.5480 -0.0123 0.0000 0.4301 0.0312 0.0000 0.6929 0.0524 0.0000 -0.0015 -0.0001 0.1314 -0.0003 -0.0004 -0.0890 -0.0746 ( 82.63%) 0.9090*Cl 6 s( 27.71%)p 2.61( 72.29%) 0.5263 0.0083 -0.4288 -0.0077 -0.7340 -0.0173 0.0016 0.0000 7. (1.97355) BD ( 1)Al 4 -Cl 7 ( 17.37%) 0.4168*Al 4 s( 30.02%)p 2.23( 66.90%)d 0.10( 3.08%) 0.0000 0.0000 0.5478 -0.0122 0.0000 -0.4307 -0.0312 0.0000 -0.6927 -0.0523 0.0000 0.0014 0.0001 0.1315 -0.0003 -0.0004 -0.0888 -0.0747 ( 82.63%) 0.9090*Cl 7 s( 27.73%)p 2.61( 72.27%) 0.5265 0.0083 0.4292 0.0077 0.7336 0.0173 -0.0014 0.0000 8. (1.97355) BD ( 1)Al 4 -Cl 8 ( 17.37%) 0.4168*Al 4 s( 30.02%)p 2.23( 66.90%)d 0.10( 3.08%) 0.0000 0.0000 0.5478 -0.0122 0.0000 -0.4303 -0.0312 0.0000 0.6929 0.0523 0.0000 -0.0024 -0.0002 -0.1314 0.0004 -0.0008 -0.0889 -0.0747 ( 82.63%) 0.9090*Cl 8 s( 27.73%)p 2.61( 72.27%) 0.5265 0.0083 0.4289 0.0077 -0.7338 -0.0173 0.0026 0.0001 9. (2.00000) CR ( 1)Al 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 10. (1.99964) CR ( 2)Al 3 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0007 0.0000 0.0000 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 11. (1.99994) CR ( 3)Al 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 -1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99997) CR ( 4)Al 3 s( 0.00%)p 1.00(100.00%) 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 13. (1.99993) CR ( 5)Al 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 1.0000 -0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 14. (2.00000) CR ( 1)Al 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 15. (1.99964) CR ( 2)Al 4 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0007 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 16. (1.99994) CR ( 3)Al 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99997) CR ( 4)Al 4 s( 0.00%)p 1.00(100.00%) 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 18. (1.99993) CR ( 5)Al 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 19. (1.97818) LP ( 1)Br 1 s( 62.57%)p 0.60( 37.43%) 0.7910 0.0035 0.0001 0.0000 -0.0018 0.0000 -0.6118 0.0008 20. (1.94601) LP ( 2)Br 1 s( 0.00%)p 1.00(100.00%) -0.0001 0.0000 0.0000 0.0000 1.0000 -0.0021 -0.0030 0.0000 21. (1.97823) LP ( 1)Br 2 s( 62.62%)p 0.60( 37.38%) 0.7913 0.0035 0.0003 0.0001 0.0017 0.0000 0.6114 -0.0008 22. (1.94608) LP ( 2)Br 2 s( 0.00%)p 1.00(100.00%) -0.0001 0.0000 0.0000 0.0000 1.0000 -0.0021 -0.0026 0.0000 23. (1.97941) LP ( 1)Cl 5 s( 72.23%)p 0.38( 27.77%) 0.8499 -0.0046 0.2398 0.0016 -0.4692 -0.0031 0.0020 0.0000 24. (1.92432) LP ( 2)Cl 5 s( 0.06%)p99.99( 99.94%) 0.0254 -0.0001 0.8707 -0.0058 0.4911 -0.0032 0.0078 -0.0001 25. (1.91898) LP ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0005 0.0000 0.0083 -0.0001 0.0011 0.0000 -0.9999 0.0088 26. (1.97941) LP ( 1)Cl 6 s( 72.23%)p 0.38( 27.77%) 0.8499 -0.0046 0.2396 0.0015 0.4694 0.0031 -0.0007 0.0000 27. (1.92432) LP ( 2)Cl 6 s( 0.06%)p99.99( 99.94%) 0.0254 -0.0001 0.8709 -0.0059 -0.4906 0.0032 0.0100 -0.0001 28. (1.91898) LP ( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0005 0.0000 0.0079 -0.0001 -0.0063 0.0000 -0.9999 0.0088 29. (1.97944) LP ( 1)Cl 7 s( 72.21%)p 0.38( 27.79%) 0.8498 -0.0046 -0.2402 -0.0015 -0.4692 -0.0031 0.0008 0.0000 30. (1.92435) LP ( 2)Cl 7 s( 0.06%)p99.99( 99.94%) 0.0252 0.0000 -0.8706 0.0058 0.4913 -0.0032 -0.0059 0.0000 31. (1.91906) LP ( 3)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0002 0.0000 -0.0044 0.0000 0.0043 0.0000 0.9999 -0.0088 32. (1.97944) LP ( 1)Cl 8 s( 72.22%)p 0.38( 27.78%) 0.8498 -0.0046 -0.2400 -0.0015 0.4693 0.0031 -0.0018 0.0000 33. (1.92435) LP ( 2)Cl 8 s( 0.06%)p99.99( 99.94%) 0.0252 -0.0001 -0.8708 0.0058 -0.4910 0.0032 -0.0042 0.0000 34. (1.91906) LP ( 3)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0003 0.0000 -0.0052 0.0000 0.0007 0.0000 0.9999 -0.0088 35. (0.00027) RY*( 1)Br 1 s( 55.73%)p 0.79( 44.27%) -0.0039 0.7465 0.0000 -0.0007 0.0000 0.0055 0.0001 0.6653 36. (0.00025) RY*( 2)Br 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0028 0.0000 0.0000 -0.0021 -1.0000 0.0000 0.0051 37. (0.00015) RY*( 3)Br 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0015 0.0023 1.0000 0.0000 0.0000 0.0000 -0.0006 38. (0.00001) RY*( 4)Br 1 s( 44.27%)p 1.26( 55.73%) 39. (0.00027) RY*( 1)Br 2 s( 55.59%)p 0.80( 44.41%) -0.0039 0.7455 0.0001 0.0029 0.0000 -0.0007 -0.0001 -0.6664 40. (0.00025) RY*( 2)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0009 0.0000 0.0001 -0.0021 -1.0000 0.0000 0.0020 41. (0.00015) RY*( 3)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0043 -0.0024 -1.0000 0.0000 -0.0001 0.0001 0.0005 42. (0.00001) RY*( 4)Br 2 s( 44.41%)p 1.25( 55.59%) 43. (0.02766) RY*( 1)Al 3 s( 0.14%)p99.99( 25.27%)d99.99( 74.59%) 0.0000 0.0000 0.0375 0.0050 0.0000 0.2055 -0.4587 0.0000 0.0001 -0.0003 0.0000 0.0040 -0.0089 0.0003 0.0138 0.0037 0.8086 0.3030 44. (0.02507) RY*( 2)Al 3 s( 0.00%)p 1.00( 30.23%)d 2.31( 69.77%) 0.0000 0.0000 0.0009 0.0012 0.0000 0.0034 -0.0073 0.0000 -0.0006 0.0013 0.0000 -0.2203 0.5037 -0.0025 -0.8351 -0.0001 0.0140 0.0048 45. (0.02237) RY*( 3)Al 3 s( 0.00%)p 1.00( 36.16%)d 1.77( 63.84%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0001 -0.0002 0.0000 -0.1946 0.5690 0.0000 0.0005 -0.0015 0.7990 -0.0024 0.0020 -0.0002 0.0000 46. (0.00924) RY*( 4)Al 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 0.0001 -0.0016 0.0000 0.0000 0.0000 -0.0013 -0.0002 1.0000 -0.0028 -0.0048 47. (0.00442) RY*( 5)Al 3 s( 0.00%)p 1.00( 67.29%)d 0.49( 32.71%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 -0.0466 -0.8190 0.0000 0.0001 0.0022 0.5719 -0.0017 -0.0006 -0.0005 0.0003 48. (0.00377) RY*( 6)Al 3 s( 9.90%)p 2.10( 20.77%)d 7.00( 69.33%) 0.0000 0.0000 0.0159 0.3142 0.0000 0.0292 -0.4547 0.0000 0.0000 0.0002 0.0000 -0.0003 -0.0061 -0.0005 -0.0039 0.0017 -0.5136 0.6554 49. (0.00263) RY*( 7)Al 3 s( 0.00%)p 1.00( 74.03%)d 0.35( 25.97%) 0.0000 0.0000 0.0001 0.0042 0.0000 0.0004 -0.0017 0.0000 0.0001 0.0023 0.0000 0.0341 0.8597 0.0015 0.5095 0.0002 -0.0027 0.0058 50. (0.00205) RY*( 8)Al 3 s( 4.28%)p11.37( 48.59%)d11.03( 47.14%) 0.0000 0.0000 -0.0182 0.2060 0.0000 -0.0635 -0.6942 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0013 0.0000 0.0009 -0.0036 -0.1251 -0.6751 51. (0.00104) RY*( 9)Al 3 s( 85.78%)p 0.12( 9.93%)d 0.05( 4.29%) 0.0000 0.0000 -0.0058 0.9261 0.0000 0.0372 0.3129 0.0000 0.0000 0.0001 0.0000 -0.0002 -0.0028 0.0000 -0.0001 0.0002 0.1919 -0.0781 52. (0.02768) RY*( 1)Al 4 s( 0.14%)p99.99( 25.31%)d99.99( 74.54%) 0.0000 0.0000 0.0373 0.0039 0.0000 -0.2055 0.4592 0.0000 0.0001 -0.0002 0.0000 -0.0025 0.0057 -0.0002 0.0084 0.0037 0.8082 0.3037 53. (0.02512) RY*( 2)Al 4 s( 0.00%)p 1.00( 30.30%)d 2.30( 69.70%) 0.0000 0.0000 0.0005 0.0003 0.0000 -0.0022 0.0046 0.0000 0.0005 -0.0012 0.0000 0.2205 -0.5044 -0.0026 -0.8348 0.0002 0.0089 0.0022 54. (0.02237) RY*( 3)Al 4 s( 0.00%)p 1.00( 36.09%)d 1.77( 63.91%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 -0.0002 0.0000 0.1946 -0.5683 0.0000 -0.0005 0.0014 0.7995 -0.0025 0.0019 0.0002 0.0000 55. (0.00925) RY*( 4)Al 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 -0.0018 0.0002 1.0000 -0.0028 -0.0048 56. (0.00442) RY*( 5)Al 4 s( 0.00%)p 1.00( 67.37%)d 0.48( 32.63%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 -0.0465 -0.8195 0.0000 0.0001 0.0022 -0.5712 0.0017 -0.0004 -0.0005 0.0003 57. (0.00378) RY*( 6)Al 4 s( 9.68%)p 2.11( 20.46%)d 7.22( 69.86%) 0.0000 0.0000 0.0160 0.3107 0.0000 -0.0294 0.4514 0.0000 0.0000 0.0003 0.0000 0.0002 0.0042 0.0004 -0.0035 0.0017 -0.5139 0.6591 58. (0.00263) RY*( 7)Al 4 s( 0.00%)p 1.00( 73.97%)d 0.35( 26.03%) 0.0000 0.0000 0.0001 0.0024 0.0000 -0.0004 -0.0005 0.0000 -0.0001 -0.0023 0.0000 -0.0343 -0.8594 0.0015 0.5101 -0.0001 -0.0016 0.0062 59. (0.00205) RY*( 8)Al 4 s( 4.53%)p10.77( 48.75%)d10.32( 46.73%) 0.0000 0.0000 -0.0181 0.2120 0.0000 0.0632 0.6953 0.0000 0.0000 -0.0002 0.0000 -0.0001 -0.0031 0.0000 0.0024 -0.0035 -0.1268 -0.6717 60. (0.00104) RY*( 9)Al 4 s( 85.75%)p 0.12( 10.03%)d 0.05( 4.23%) 0.0000 0.0000 -0.0056 0.9260 0.0000 -0.0376 -0.3144 0.0000 0.0000 0.0001 0.0000 0.0001 0.0016 0.0000 -0.0005 0.0002 0.1922 -0.0729 61. (0.00025) RY*( 1)Cl 5 s( 70.97%)p 0.41( 29.03%) 0.0031 0.8424 0.0005 0.3978 0.0014 -0.3634 0.0000 0.0012 62. (0.00012) RY*( 2)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0002 0.0000 -0.0002 0.0000 0.0035 0.0088 1.0000 63. (0.00007) RY*( 3)Cl 5 s( 0.42%)p99.99( 99.58%) 64. (0.00004) RY*( 4)Cl 5 s( 28.61%)p 2.50( 71.39%) 65. (0.00025) RY*( 1)Cl 6 s( 70.97%)p 0.41( 29.03%) 0.0031 0.8424 0.0005 0.3975 -0.0014 0.3637 0.0000 -0.0009 66. (0.00012) RY*( 2)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0003 0.0000 -0.0003 0.0000 0.0022 0.0088 1.0000 67. (0.00007) RY*( 3)Cl 6 s( 0.42%)p99.99( 99.58%) 68. (0.00004) RY*( 4)Cl 6 s( 28.61%)p 2.50( 71.39%) 69. (0.00025) RY*( 1)Cl 7 s( 70.88%)p 0.41( 29.12%) 0.0031 0.8419 -0.0005 -0.3987 0.0014 -0.3637 0.0000 0.0015 70. (0.00012) RY*( 2)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0007 0.0000 0.0002 0.0000 -0.0027 -0.0088 -1.0000 71. (0.00007) RY*( 3)Cl 7 s( 0.42%)p99.99( 99.58%) 72. (0.00004) RY*( 4)Cl 7 s( 28.70%)p 2.48( 71.30%) 73. (0.00025) RY*( 1)Cl 8 s( 70.88%)p 0.41( 29.12%) 0.0031 0.8419 -0.0005 -0.3985 -0.0014 0.3639 0.0000 -0.0006 74. (0.00012) RY*( 2)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0007 0.0000 0.0001 0.0000 -0.0030 -0.0088 -1.0000 75. (0.00007) RY*( 3)Cl 8 s( 0.42%)p99.99( 99.58%) 76. (0.00004) RY*( 4)Cl 8 s( 28.69%)p 2.49( 71.31%) 77. (0.14267) BD*( 1)Br 1 -Al 3 ( 14.74%) 0.3840*Br 1 s( 18.70%)p 4.35( 81.30%) -0.4325 0.0028 -0.7073 0.0016 -0.0017 0.0000 -0.5592 -0.0057 ( 85.26%) -0.9233*Al 3 s( 19.95%)p 3.86( 76.94%)d 0.16( 3.11%) 0.0000 0.0008 -0.4462 -0.0193 -0.0002 0.5390 0.0233 0.0000 0.0021 0.0002 0.0002 0.6891 0.0594 -0.0005 -0.1462 -0.0005 -0.0833 -0.0531 78. (0.14297) BD*( 1)Br 1 -Al 4 ( 14.72%) 0.3836*Br 1 s( 18.73%)p 4.34( 81.27%) 0.4327 -0.0028 -0.7069 0.0017 0.0017 0.0000 0.5594 0.0056 ( 85.28%) -0.9235*Al 4 s( 19.90%)p 3.87( 76.99%)d 0.16( 3.11%) 0.0000 -0.0008 0.4457 0.0194 -0.0002 0.5393 0.0231 0.0000 -0.0020 -0.0002 -0.0002 -0.6891 -0.0593 -0.0004 -0.1462 0.0005 0.0832 0.0530 79. (0.14324) BD*( 1)Br 2 -Al 3 ( 14.70%) 0.3834*Br 2 s( 18.64%)p 4.37( 81.36%) -0.4317 0.0028 -0.7079 0.0017 0.0015 0.0000 0.5591 0.0055 ( 85.30%) -0.9236*Al 3 s( 19.87%)p 3.88( 77.02%)d 0.16( 3.10%) 0.0000 0.0008 -0.4454 -0.0198 -0.0002 0.5392 0.0230 0.0000 -0.0018 -0.0002 -0.0002 -0.6895 -0.0592 0.0004 0.1460 -0.0005 -0.0831 -0.0529 80. (0.14259) BD*( 1)Br 2 -Al 4 ( 14.75%) 0.3841*Br 2 s( 18.74%)p 4.34( 81.26%) 0.4329 -0.0029 -0.7064 0.0016 -0.0015 0.0000 -0.5600 -0.0057 ( 85.25%) -0.9233*Al 4 s( 19.96%)p 3.85( 76.93%)d 0.16( 3.11%) 0.0000 -0.0008 0.4463 0.0193 -0.0002 0.5385 0.0233 0.0000 0.0018 0.0002 0.0002 0.6894 0.0594 0.0004 0.1462 0.0005 0.0832 0.0532 81. (0.08906) BD*( 1)Al 3 -Cl 5 ( 82.63%) 0.9090*Al 3 s( 30.04%)p 2.23( 66.88%)d 0.10( 3.08%) 0.0000 0.0000 0.5480 -0.0123 0.0000 0.4304 0.0313 0.0000 -0.6927 -0.0524 0.0000 0.0023 0.0002 -0.1315 0.0004 -0.0008 -0.0889 -0.0746 ( 17.37%) -0.4168*Cl 5 s( 27.71%)p 2.61( 72.29%) 0.5263 0.0083 -0.4292 -0.0077 0.7337 0.0173 -0.0025 -0.0001 82. (0.08907) BD*( 1)Al 3 -Cl 6 ( 82.63%) 0.9090*Al 3 s( 30.04%)p 2.23( 66.88%)d 0.10( 3.08%) 0.0000 0.0000 0.5480 -0.0123 0.0000 0.4301 0.0312 0.0000 0.6929 0.0524 0.0000 -0.0015 -0.0001 0.1314 -0.0003 -0.0004 -0.0890 -0.0746 ( 17.37%) -0.4168*Cl 6 s( 27.71%)p 2.61( 72.29%) 0.5263 0.0083 -0.4288 -0.0077 -0.7340 -0.0173 0.0016 0.0000 83. (0.08913) BD*( 1)Al 4 -Cl 7 ( 82.63%) 0.9090*Al 4 s( 30.02%)p 2.23( 66.90%)d 0.10( 3.08%) 0.0000 0.0000 0.5478 -0.0122 0.0000 -0.4307 -0.0312 0.0000 -0.6927 -0.0523 0.0000 0.0014 0.0001 0.1315 -0.0003 -0.0004 -0.0888 -0.0747 ( 17.37%) -0.4168*Cl 7 s( 27.73%)p 2.61( 72.27%) 0.5265 0.0083 0.4292 0.0077 0.7336 0.0173 -0.0014 0.0000 84. (0.08914) BD*( 1)Al 4 -Cl 8 ( 82.63%) 0.9090*Al 4 s( 30.02%)p 2.23( 66.90%)d 0.10( 3.08%) 0.0000 0.0000 0.5478 -0.0122 0.0000 -0.4303 -0.0312 0.0000 0.6929 0.0523 0.0000 -0.0024 -0.0002 -0.1314 0.0004 -0.0008 -0.0889 -0.0747 ( 17.37%) -0.4168*Cl 8 s( 27.73%)p 2.61( 72.27%) 0.5265 0.0083 0.4289 0.0077 -0.7338 -0.0173 0.0026 0.0001 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)Br 1 -Al 3 44.0 0.2 51.3 0.1 7.3 143.1 180.2 7.1 2. BD ( 1)Br 1 -Al 4 44.0 179.8 51.3 179.9 7.3 143.1 359.8 7.1 3. BD ( 1)Br 2 -Al 3 136.0 359.8 128.6 359.9 7.4 36.9 179.8 7.1 4. BD ( 1)Br 2 -Al 4 136.1 180.2 128.8 180.1 7.3 36.9 0.2 7.1 5. BD ( 1)Al 3 -Cl 5 89.8 299.4 89.8 301.8 2.3 -- -- -- 6. BD ( 1)Al 3 -Cl 6 90.1 60.6 90.1 58.2 2.3 -- -- -- 7. BD ( 1)Al 4 -Cl 7 89.9 240.5 89.9 238.2 2.3 -- -- -- 8. BD ( 1)Al 4 -Cl 8 90.2 119.4 90.2 121.8 2.3 -- -- -- 19. LP ( 1)Br 1 -- -- 179.8 271.1 -- -- -- -- 20. LP ( 2)Br 1 -- -- 90.2 90.0 -- -- -- -- 21. LP ( 1)Br 2 -- -- 0.2 78.7 -- -- -- -- 22. LP ( 2)Br 2 -- -- 90.2 90.0 -- -- -- -- 23. LP ( 1)Cl 5 -- -- 89.8 297.1 -- -- -- -- 24. LP ( 2)Cl 5 -- -- 89.6 29.4 -- -- -- -- 25. LP ( 3)Cl 5 -- -- 179.5 7.4 -- -- -- -- 26. LP ( 1)Cl 6 -- -- 90.1 63.0 -- -- -- -- 27. LP ( 2)Cl 6 -- -- 89.4 330.6 -- -- -- -- 28. LP ( 3)Cl 6 -- -- 179.4 321.1 -- -- -- -- 29. LP ( 1)Cl 7 -- -- 89.9 242.9 -- -- -- -- 30. LP ( 2)Cl 7 -- -- 90.3 150.6 -- -- -- -- 31. LP ( 3)Cl 7 -- -- 0.4 135.7 -- -- -- -- 32. LP ( 1)Cl 8 -- -- 90.2 117.1 -- -- -- -- 33. LP ( 2)Cl 8 -- -- 90.2 209.4 -- -- -- -- 34. LP ( 3)Cl 8 -- -- 0.3 172.3 -- -- -- -- 77. BD*( 1)Br 1 -Al 3 44.0 0.2 51.3 0.1 7.3 143.1 180.2 7.1 78. BD*( 1)Br 1 -Al 4 44.0 179.8 51.3 179.9 7.3 143.1 359.8 7.1 79. BD*( 1)Br 2 -Al 3 136.0 359.8 128.6 359.9 7.4 36.9 179.8 7.1 80. BD*( 1)Br 2 -Al 4 136.1 180.2 128.8 180.1 7.3 36.9 0.2 7.1 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)Br 1 -Al 3 / 52. RY*( 1)Al 4 0.60 1.05 0.022 1. BD ( 1)Br 1 -Al 3 / 57. RY*( 6)Al 4 0.71 0.91 0.023 1. BD ( 1)Br 1 -Al 3 / 78. BD*( 1)Br 1 -Al 4 0.66 0.54 0.017 1. BD ( 1)Br 1 -Al 3 / 79. BD*( 1)Br 2 -Al 3 3.11 0.53 0.037 1. BD ( 1)Br 1 -Al 3 / 80. BD*( 1)Br 2 -Al 4 2.17 0.54 0.031 1. BD ( 1)Br 1 -Al 3 / 81. BD*( 1)Al 3 -Cl 5 1.99 0.65 0.033 1. BD ( 1)Br 1 -Al 3 / 82. BD*( 1)Al 3 -Cl 6 1.99 0.65 0.033 1. BD ( 1)Br 1 -Al 3 / 83. BD*( 1)Al 4 -Cl 7 0.68 0.65 0.019 1. BD ( 1)Br 1 -Al 3 / 84. BD*( 1)Al 4 -Cl 8 0.68 0.65 0.019 2. BD ( 1)Br 1 -Al 4 / 43. RY*( 1)Al 3 0.62 1.05 0.023 2. BD ( 1)Br 1 -Al 4 / 48. RY*( 6)Al 3 0.73 0.90 0.023 2. BD ( 1)Br 1 -Al 4 / 77. BD*( 1)Br 1 -Al 3 0.66 0.54 0.017 2. BD ( 1)Br 1 -Al 4 / 79. BD*( 1)Br 2 -Al 3 2.18 0.53 0.031 2. BD ( 1)Br 1 -Al 4 / 80. BD*( 1)Br 2 -Al 4 3.09 0.54 0.037 2. BD ( 1)Br 1 -Al 4 / 81. BD*( 1)Al 3 -Cl 5 0.68 0.65 0.019 2. BD ( 1)Br 1 -Al 4 / 82. BD*( 1)Al 3 -Cl 6 0.68 0.65 0.019 2. BD ( 1)Br 1 -Al 4 / 83. BD*( 1)Al 4 -Cl 7 1.98 0.65 0.033 2. BD ( 1)Br 1 -Al 4 / 84. BD*( 1)Al 4 -Cl 8 1.98 0.65 0.033 3. BD ( 1)Br 2 -Al 3 / 52. RY*( 1)Al 4 0.62 1.05 0.023 3. BD ( 1)Br 2 -Al 3 / 57. RY*( 6)Al 4 0.73 0.90 0.023 3. BD ( 1)Br 2 -Al 3 / 77. BD*( 1)Br 1 -Al 3 3.09 0.53 0.037 3. BD ( 1)Br 2 -Al 3 / 78. BD*( 1)Br 1 -Al 4 2.19 0.53 0.031 3. BD ( 1)Br 2 -Al 3 / 80. BD*( 1)Br 2 -Al 4 0.66 0.53 0.017 3. BD ( 1)Br 2 -Al 3 / 81. BD*( 1)Al 3 -Cl 5 1.98 0.65 0.032 3. BD ( 1)Br 2 -Al 3 / 82. BD*( 1)Al 3 -Cl 6 1.98 0.65 0.032 3. BD ( 1)Br 2 -Al 3 / 83. BD*( 1)Al 4 -Cl 7 0.68 0.65 0.019 3. BD ( 1)Br 2 -Al 3 / 84. BD*( 1)Al 4 -Cl 8 0.68 0.65 0.019 4. BD ( 1)Br 2 -Al 4 / 43. RY*( 1)Al 3 0.59 1.05 0.022 4. BD ( 1)Br 2 -Al 4 / 48. RY*( 6)Al 3 0.71 0.90 0.023 4. BD ( 1)Br 2 -Al 4 / 77. BD*( 1)Br 1 -Al 3 2.16 0.54 0.031 4. BD ( 1)Br 2 -Al 4 / 78. BD*( 1)Br 1 -Al 4 3.10 0.54 0.037 4. BD ( 1)Br 2 -Al 4 / 79. BD*( 1)Br 2 -Al 3 0.67 0.53 0.017 4. BD ( 1)Br 2 -Al 4 / 81. BD*( 1)Al 3 -Cl 5 0.68 0.65 0.019 4. BD ( 1)Br 2 -Al 4 / 82. BD*( 1)Al 3 -Cl 6 0.67 0.65 0.019 4. BD ( 1)Br 2 -Al 4 / 83. BD*( 1)Al 4 -Cl 7 1.98 0.65 0.033 4. BD ( 1)Br 2 -Al 4 / 84. BD*( 1)Al 4 -Cl 8 1.98 0.65 0.033 5. BD ( 1)Al 3 -Cl 5 / 77. BD*( 1)Br 1 -Al 3 2.31 0.62 0.035 5. BD ( 1)Al 3 -Cl 5 / 79. BD*( 1)Br 2 -Al 3 2.31 0.62 0.035 5. BD ( 1)Al 3 -Cl 5 / 82. BD*( 1)Al 3 -Cl 6 1.91 0.74 0.034 6. BD ( 1)Al 3 -Cl 6 / 77. BD*( 1)Br 1 -Al 3 2.31 0.62 0.035 6. BD ( 1)Al 3 -Cl 6 / 79. BD*( 1)Br 2 -Al 3 2.31 0.62 0.035 6. BD ( 1)Al 3 -Cl 6 / 81. BD*( 1)Al 3 -Cl 5 1.91 0.74 0.034 7. BD ( 1)Al 4 -Cl 7 / 78. BD*( 1)Br 1 -Al 4 2.31 0.62 0.035 7. BD ( 1)Al 4 -Cl 7 / 80. BD*( 1)Br 2 -Al 4 2.30 0.62 0.035 7. BD ( 1)Al 4 -Cl 7 / 84. BD*( 1)Al 4 -Cl 8 1.91 0.74 0.034 8. BD ( 1)Al 4 -Cl 8 / 78. BD*( 1)Br 1 -Al 4 2.31 0.62 0.035 8. BD ( 1)Al 4 -Cl 8 / 80. BD*( 1)Br 2 -Al 4 2.30 0.62 0.035 8. BD ( 1)Al 4 -Cl 8 / 83. BD*( 1)Al 4 -Cl 7 1.91 0.74 0.034 10. CR ( 2)Al 3 / 78. BD*( 1)Br 1 -Al 4 0.65 4.87 0.052 10. CR ( 2)Al 3 / 80. BD*( 1)Br 2 -Al 4 0.64 4.87 0.052 15. CR ( 2)Al 4 / 77. BD*( 1)Br 1 -Al 3 0.65 4.87 0.052 15. CR ( 2)Al 4 / 79. BD*( 1)Br 2 -Al 3 0.65 4.87 0.052 19. LP ( 1)Br 1 / 35. RY*( 1)Br 1 1.01 12.66 0.102 19. LP ( 1)Br 1 / 38. RY*( 4)Br 1 0.93 8.15 0.078 19. LP ( 1)Br 1 / 44. RY*( 2)Al 3 1.55 1.06 0.036 19. LP ( 1)Br 1 / 53. RY*( 2)Al 4 1.59 1.06 0.037 20. LP ( 2)Br 1 / 45. RY*( 3)Al 3 0.99 0.92 0.027 20. LP ( 2)Br 1 / 54. RY*( 3)Al 4 0.98 0.92 0.027 20. LP ( 2)Br 1 / 61. RY*( 1)Cl 5 0.59 7.65 0.061 20. LP ( 2)Br 1 / 65. RY*( 1)Cl 6 0.59 7.65 0.061 20. LP ( 2)Br 1 / 69. RY*( 1)Cl 7 0.59 7.64 0.061 20. LP ( 2)Br 1 / 73. RY*( 1)Cl 8 0.59 7.64 0.061 20. LP ( 2)Br 1 / 81. BD*( 1)Al 3 -Cl 5 3.53 0.47 0.037 20. LP ( 2)Br 1 / 82. BD*( 1)Al 3 -Cl 6 3.54 0.47 0.037 20. LP ( 2)Br 1 / 83. BD*( 1)Al 4 -Cl 7 3.52 0.47 0.037 20. LP ( 2)Br 1 / 84. BD*( 1)Al 4 -Cl 8 3.52 0.47 0.037 21. LP ( 1)Br 2 / 39. RY*( 1)Br 2 1.01 12.63 0.101 21. LP ( 1)Br 2 / 42. RY*( 4)Br 2 0.93 8.18 0.078 21. LP ( 1)Br 2 / 44. RY*( 2)Al 3 1.59 1.06 0.037 21. LP ( 1)Br 2 / 53. RY*( 2)Al 4 1.56 1.06 0.036 22. LP ( 2)Br 2 / 45. RY*( 3)Al 3 0.97 0.92 0.027 22. LP ( 2)Br 2 / 54. RY*( 3)Al 4 0.99 0.92 0.027 22. LP ( 2)Br 2 / 61. RY*( 1)Cl 5 0.59 7.65 0.061 22. LP ( 2)Br 2 / 65. RY*( 1)Cl 6 0.59 7.65 0.061 22. LP ( 2)Br 2 / 69. RY*( 1)Cl 7 0.59 7.64 0.061 22. LP ( 2)Br 2 / 73. RY*( 1)Cl 8 0.59 7.64 0.061 22. LP ( 2)Br 2 / 81. BD*( 1)Al 3 -Cl 5 3.50 0.47 0.037 22. LP ( 2)Br 2 / 82. BD*( 1)Al 3 -Cl 6 3.51 0.47 0.037 22. LP ( 2)Br 2 / 83. BD*( 1)Al 4 -Cl 7 3.54 0.47 0.037 22. LP ( 2)Br 2 / 84. BD*( 1)Al 4 -Cl 8 3.54 0.47 0.037 23. LP ( 1)Cl 5 / 43. RY*( 1)Al 3 0.55 1.14 0.022 23. LP ( 1)Cl 5 / 45. RY*( 3)Al 3 2.03 1.19 0.044 23. LP ( 1)Cl 5 / 47. RY*( 5)Al 3 0.59 0.90 0.021 23. LP ( 1)Cl 5 / 61. RY*( 1)Cl 5 0.84 7.92 0.073 23. LP ( 1)Cl 5 / 64. RY*( 4)Cl 5 0.52 2.47 0.032 23. LP ( 1)Cl 5 / 82. BD*( 1)Al 3 -Cl 6 1.11 0.75 0.026 24. LP ( 2)Cl 5 / 43. RY*( 1)Al 3 3.15 0.84 0.047 24. LP ( 2)Cl 5 / 45. RY*( 3)Al 3 1.07 0.90 0.028 24. LP ( 2)Cl 5 / 65. RY*( 1)Cl 6 0.83 7.63 0.072 24. LP ( 2)Cl 5 / 68. RY*( 4)Cl 6 0.53 2.17 0.031 24. LP ( 2)Cl 5 / 77. BD*( 1)Br 1 -Al 3 3.41 0.33 0.031 24. LP ( 2)Cl 5 / 79. BD*( 1)Br 2 -Al 3 3.24 0.33 0.030 24. LP ( 2)Cl 5 / 82. BD*( 1)Al 3 -Cl 6 7.89 0.45 0.053 25. LP ( 3)Cl 5 / 44. RY*( 2)Al 3 2.05 0.79 0.036 25. LP ( 3)Cl 5 / 46. RY*( 4)Al 3 1.81 0.75 0.034 25. LP ( 3)Cl 5 / 77. BD*( 1)Br 1 -Al 3 6.75 0.33 0.043 25. LP ( 3)Cl 5 / 79. BD*( 1)Br 2 -Al 3 6.95 0.33 0.044 26. LP ( 1)Cl 6 / 43. RY*( 1)Al 3 0.55 1.14 0.022 26. LP ( 1)Cl 6 / 45. RY*( 3)Al 3 2.03 1.19 0.044 26. LP ( 1)Cl 6 / 47. RY*( 5)Al 3 0.59 0.90 0.021 26. LP ( 1)Cl 6 / 65. RY*( 1)Cl 6 0.84 7.92 0.073 26. LP ( 1)Cl 6 / 68. RY*( 4)Cl 6 0.52 2.47 0.032 26. LP ( 1)Cl 6 / 81. BD*( 1)Al 3 -Cl 5 1.11 0.75 0.026 27. LP ( 2)Cl 6 / 43. RY*( 1)Al 3 3.15 0.84 0.047 27. LP ( 2)Cl 6 / 45. RY*( 3)Al 3 1.07 0.90 0.028 27. LP ( 2)Cl 6 / 61. RY*( 1)Cl 5 0.83 7.63 0.072 27. LP ( 2)Cl 6 / 64. RY*( 4)Cl 5 0.53 2.17 0.031 27. LP ( 2)Cl 6 / 77. BD*( 1)Br 1 -Al 3 3.40 0.33 0.031 27. LP ( 2)Cl 6 / 79. BD*( 1)Br 2 -Al 3 3.24 0.33 0.030 27. LP ( 2)Cl 6 / 81. BD*( 1)Al 3 -Cl 5 7.89 0.45 0.053 28. LP ( 3)Cl 6 / 44. RY*( 2)Al 3 2.05 0.79 0.036 28. LP ( 3)Cl 6 / 46. RY*( 4)Al 3 1.81 0.75 0.034 28. LP ( 3)Cl 6 / 77. BD*( 1)Br 1 -Al 3 6.75 0.33 0.043 28. LP ( 3)Cl 6 / 79. BD*( 1)Br 2 -Al 3 6.94 0.33 0.044 29. LP ( 1)Cl 7 / 52. RY*( 1)Al 4 0.55 1.14 0.022 29. LP ( 1)Cl 7 / 54. RY*( 3)Al 4 2.03 1.19 0.044 29. LP ( 1)Cl 7 / 56. RY*( 5)Al 4 0.59 0.90 0.021 29. LP ( 1)Cl 7 / 69. RY*( 1)Cl 7 0.84 7.92 0.073 29. LP ( 1)Cl 7 / 72. RY*( 4)Cl 7 0.53 2.47 0.032 29. LP ( 1)Cl 7 / 84. BD*( 1)Al 4 -Cl 8 1.11 0.75 0.026 30. LP ( 2)Cl 7 / 52. RY*( 1)Al 4 3.15 0.84 0.047 30. LP ( 2)Cl 7 / 54. RY*( 3)Al 4 1.07 0.90 0.028 30. LP ( 2)Cl 7 / 73. RY*( 1)Cl 8 0.83 7.62 0.072 30. LP ( 2)Cl 7 / 76. RY*( 4)Cl 8 0.53 2.18 0.031 30. LP ( 2)Cl 7 / 78. BD*( 1)Br 1 -Al 4 3.28 0.33 0.030 30. LP ( 2)Cl 7 / 80. BD*( 1)Br 2 -Al 4 3.36 0.33 0.030 30. LP ( 2)Cl 7 / 84. BD*( 1)Al 4 -Cl 8 7.90 0.45 0.054 31. LP ( 3)Cl 7 / 53. RY*( 2)Al 4 2.05 0.79 0.036 31. LP ( 3)Cl 7 / 55. RY*( 4)Al 4 1.81 0.75 0.034 31. LP ( 3)Cl 7 / 78. BD*( 1)Br 1 -Al 4 6.89 0.33 0.044 31. LP ( 3)Cl 7 / 80. BD*( 1)Br 2 -Al 4 6.80 0.34 0.043 32. LP ( 1)Cl 8 / 52. RY*( 1)Al 4 0.55 1.14 0.022 32. LP ( 1)Cl 8 / 54. RY*( 3)Al 4 2.02 1.19 0.044 32. LP ( 1)Cl 8 / 56. RY*( 5)Al 4 0.59 0.90 0.021 32. LP ( 1)Cl 8 / 73. RY*( 1)Cl 8 0.84 7.92 0.073 32. LP ( 1)Cl 8 / 76. RY*( 4)Cl 8 0.52 2.47 0.032 32. LP ( 1)Cl 8 / 83. BD*( 1)Al 4 -Cl 7 1.11 0.75 0.026 33. LP ( 2)Cl 8 / 52. RY*( 1)Al 4 3.15 0.84 0.047 33. LP ( 2)Cl 8 / 54. RY*( 3)Al 4 1.07 0.90 0.028 33. LP ( 2)Cl 8 / 69. RY*( 1)Cl 7 0.83 7.62 0.072 33. LP ( 2)Cl 8 / 72. RY*( 4)Cl 7 0.53 2.18 0.031 33. LP ( 2)Cl 8 / 78. BD*( 1)Br 1 -Al 4 3.27 0.33 0.030 33. LP ( 2)Cl 8 / 80. BD*( 1)Br 2 -Al 4 3.36 0.33 0.030 33. LP ( 2)Cl 8 / 83. BD*( 1)Al 4 -Cl 7 7.90 0.45 0.054 34. LP ( 3)Cl 8 / 53. RY*( 2)Al 4 2.05 0.79 0.036 34. LP ( 3)Cl 8 / 55. RY*( 4)Al 4 1.81 0.75 0.034 34. LP ( 3)Cl 8 / 78. BD*( 1)Br 1 -Al 4 6.90 0.33 0.044 34. LP ( 3)Cl 8 / 80. BD*( 1)Br 2 -Al 4 6.79 0.34 0.043 77. BD*( 1)Br 1 -Al 3 / 35. RY*( 1)Br 1 0.94 12.06 0.355 77. BD*( 1)Br 1 -Al 3 / 38. RY*( 4)Br 1 0.72 7.55 0.247 77. BD*( 1)Br 1 -Al 3 / 44. RY*( 2)Al 3 0.94 0.46 0.064 77. BD*( 1)Br 1 -Al 3 / 81. BD*( 1)Al 3 -Cl 5 1.71 0.12 0.037 77. BD*( 1)Br 1 -Al 3 / 82. BD*( 1)Al 3 -Cl 6 1.71 0.12 0.037 78. BD*( 1)Br 1 -Al 4 / 35. RY*( 1)Br 1 0.93 12.06 0.354 78. BD*( 1)Br 1 -Al 4 / 38. RY*( 4)Br 1 0.72 7.55 0.247 78. BD*( 1)Br 1 -Al 4 / 53. RY*( 2)Al 4 0.96 0.46 0.065 78. BD*( 1)Br 1 -Al 4 / 83. BD*( 1)Al 4 -Cl 7 1.69 0.12 0.037 78. BD*( 1)Br 1 -Al 4 / 84. BD*( 1)Al 4 -Cl 8 1.70 0.12 0.037 79. BD*( 1)Br 2 -Al 3 / 39. RY*( 1)Br 2 0.93 12.03 0.352 79. BD*( 1)Br 2 -Al 3 / 42. RY*( 4)Br 2 0.72 7.58 0.246 79. BD*( 1)Br 2 -Al 3 / 44. RY*( 2)Al 3 0.97 0.46 0.065 79. BD*( 1)Br 2 -Al 3 / 81. BD*( 1)Al 3 -Cl 5 1.69 0.12 0.037 79. BD*( 1)Br 2 -Al 3 / 82. BD*( 1)Al 3 -Cl 6 1.69 0.12 0.037 80. BD*( 1)Br 2 -Al 4 / 39. RY*( 1)Br 2 0.94 12.03 0.355 80. BD*( 1)Br 2 -Al 4 / 42. RY*( 4)Br 2 0.73 7.58 0.248 80. BD*( 1)Br 2 -Al 4 / 53. RY*( 2)Al 4 0.94 0.46 0.064 80. BD*( 1)Br 2 -Al 4 / 83. BD*( 1)Al 4 -Cl 7 1.71 0.12 0.037 80. BD*( 1)Br 2 -Al 4 / 84. BD*( 1)Al 4 -Cl 8 1.71 0.12 0.037 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Br 1 -Al 3 1.95990 -0.54320 79(g),80(v),81(g),82(g) 57(v),78(g),83(v),84(v) 52(v) 2. BD ( 1)Br 1 -Al 4 1.95994 -0.54311 80(g),79(v),83(g),84(g) 48(v),77(g),81(v),82(v) 43(v) 3. BD ( 1)Br 2 -Al 3 1.95983 -0.54225 77(g),78(v),82(g),81(g) 57(v),83(v),80(g),84(v) 52(v) 4. BD ( 1)Br 2 -Al 4 1.96003 -0.54335 78(g),77(v),84(g),83(g) 48(v),79(g),81(v),82(v) 43(v) 5. BD ( 1)Al 3 -Cl 5 1.97350 -0.62666 79(g),77(g),82(g) 6. BD ( 1)Al 3 -Cl 6 1.97349 -0.62666 79(g),77(g),81(g) 7. BD ( 1)Al 4 -Cl 7 1.97355 -0.62648 78(g),80(g),84(g) 8. BD ( 1)Al 4 -Cl 8 1.97355 -0.62648 78(g),80(g),83(g) 9. CR ( 1)Al 3 2.00000 -55.51953 10. CR ( 2)Al 3 1.99964 -4.87471 78(v),80(v) 11. CR ( 3)Al 3 1.99994 -2.80886 12. CR ( 4)Al 3 1.99997 -2.80576 13. CR ( 5)Al 3 1.99993 -2.81042 14. CR ( 1)Al 4 2.00000 -55.51939 15. CR ( 2)Al 4 1.99964 -4.87431 79(v),77(v) 16. CR ( 3)Al 4 1.99994 -2.80862 17. CR ( 4)Al 4 1.99997 -2.80552 18. CR ( 5)Al 4 1.99993 -2.81017 19. LP ( 1)Br 1 1.97818 -0.60805 53(v),44(v),35(g),38(g) 20. LP ( 2)Br 1 1.94601 -0.36134 82(v),81(v),84(v),83(v) 45(v),54(v),65(r),61(r) 73(r),69(r) 21. LP ( 1)Br 2 1.97823 -0.60815 44(v),53(v),39(g),42(g) 22. LP ( 2)Br 2 1.94608 -0.36121 84(v),83(v),82(v),81(v) 54(v),45(v),73(r),69(r) 65(r),61(r) 23. LP ( 1)Cl 5 1.97941 -0.63471 45(v),82(v),61(g),47(v) 43(v),64(g) 24. LP ( 2)Cl 5 1.92432 -0.34124 82(v),77(v),79(v),43(v) 45(v),65(r),68(r) 25. LP ( 3)Cl 5 1.91898 -0.34294 79(v),77(v),44(v),46(v) 26. LP ( 1)Cl 6 1.97941 -0.63471 45(v),81(v),65(g),47(v) 43(v),68(g) 27. LP ( 2)Cl 6 1.92432 -0.34123 81(v),77(v),79(v),43(v) 45(v),61(r),64(r) 28. LP ( 3)Cl 6 1.91898 -0.34294 79(v),77(v),44(v),46(v) 29. LP ( 1)Cl 7 1.97944 -0.63446 54(v),84(v),69(g),56(v) 52(v),72(g) 30. LP ( 2)Cl 7 1.92435 -0.34103 84(v),80(v),78(v),52(v) 54(v),73(r),76(r) 31. LP ( 3)Cl 7 1.91906 -0.34274 78(v),80(v),53(v),55(v) 32. LP ( 1)Cl 8 1.97944 -0.63446 54(v),83(v),73(g),56(v) 52(v),76(g) 33. LP ( 2)Cl 8 1.92435 -0.34103 83(v),80(v),78(v),52(v) 54(v),69(r),72(r) 34. LP ( 3)Cl 8 1.91906 -0.34274 78(v),80(v),53(v),55(v) 35. RY*( 1)Br 1 0.00027 12.05218 36. RY*( 2)Br 1 0.00025 0.56311 37. RY*( 3)Br 1 0.00015 0.70240 38. RY*( 4)Br 1 0.00001 7.54241 39. RY*( 1)Br 2 0.00027 12.02496 40. RY*( 2)Br 2 0.00025 0.56300 41. RY*( 3)Br 2 0.00015 0.70276 42. RY*( 4)Br 2 0.00001 7.56805 43. RY*( 1)Al 3 0.02766 0.50304 44. RY*( 2)Al 3 0.02507 0.44890 45. RY*( 3)Al 3 0.02237 0.55768 46. RY*( 4)Al 3 0.00924 0.40853 47. RY*( 5)Al 3 0.00442 0.26554 48. RY*( 6)Al 3 0.00377 0.36073 49. RY*( 7)Al 3 0.00263 0.23848 50. RY*( 8)Al 3 0.00205 0.30861 51. RY*( 9)Al 3 0.00104 0.26889 52. RY*( 1)Al 4 0.02768 0.50310 53. RY*( 2)Al 4 0.02512 0.44906 54. RY*( 3)Al 4 0.02237 0.55816 55. RY*( 4)Al 4 0.00925 0.40866 56. RY*( 5)Al 4 0.00442 0.26541 57. RY*( 6)Al 4 0.00378 0.36227 58. RY*( 7)Al 4 0.00263 0.23883 59. RY*( 8)Al 4 0.00205 0.30712 60. RY*( 9)Al 4 0.00104 0.26943 61. RY*( 1)Cl 5 0.00025 7.28705 62. RY*( 2)Cl 5 0.00012 0.73053 63. RY*( 3)Cl 5 0.00007 0.77367 64. RY*( 4)Cl 5 0.00004 1.83248 65. RY*( 1)Cl 6 0.00025 7.28757 66. RY*( 2)Cl 6 0.00012 0.73053 67. RY*( 3)Cl 6 0.00007 0.77369 68. RY*( 4)Cl 6 0.00004 1.83232 69. RY*( 1)Cl 7 0.00025 7.28203 70. RY*( 2)Cl 7 0.00012 0.73075 71. RY*( 3)Cl 7 0.00007 0.77377 72. RY*( 4)Cl 7 0.00004 1.83867 73. RY*( 1)Cl 8 0.00025 7.28254 74. RY*( 2)Cl 8 0.00012 0.73075 75. RY*( 3)Cl 8 0.00007 0.77379 76. RY*( 4)Cl 8 0.00004 1.83842 77. BD*( 1)Br 1 -Al 3 0.14267 -0.00803 78(g),80(v),79(g),82(g) 81(g),35(g),44(g),38(g) 78. BD*( 1)Br 1 -Al 4 0.14297 -0.00807 77(g),80(g),79(v),84(g) 83(g),35(g),53(g),38(g) 79. BD*( 1)Br 2 -Al 3 0.14324 -0.00889 78(v),77(g),80(g),81(g) 82(g),39(g),44(g),42(g) 80. BD*( 1)Br 2 -Al 4 0.14259 -0.00764 77(v),78(g),79(g),83(g) 84(g),39(g),53(g),42(g) 81. BD*( 1)Al 3 -Cl 5 0.08906 0.11059 82. BD*( 1)Al 3 -Cl 6 0.08907 0.11059 83. BD*( 1)Al 4 -Cl 7 0.08913 0.11074 84. BD*( 1)Al 4 -Cl 8 0.08914 0.11074 ------------------------------- Total Lewis 162.87233 ( 99.3124%) Valence non-Lewis 0.92786 ( 0.5658%) Rydberg non-Lewis 0.19981 ( 0.1218%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2208. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000047595 0.000002781 -0.000081916 2 35 0.000246216 -0.000001733 -0.000094761 3 13 -0.000149509 0.000000880 0.000191988 4 13 -0.000147135 -0.000001556 -0.000014792 5 17 0.000001530 0.000042716 0.000000456 6 17 0.000002681 -0.000043034 -0.000000991 7 17 -0.000000818 0.000042649 0.000001343 8 17 -0.000000560 -0.000042704 -0.000001327 ------------------------------------------------------------------- Cartesian Forces: Max 0.000246216 RMS 0.000083418 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000224151 RMS 0.000050706 Search for a local minimum. Step number 1 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.07320 0.07356 0.08712 0.08824 Eigenvalues --- 0.09743 0.13990 0.13991 0.14011 0.14011 Eigenvalues --- 0.15936 0.16371 0.17304 0.24722 0.24722 Eigenvalues --- 0.24733 0.24733 0.25000 RFO step: Lambda=-9.55903623D-07 EMin= 2.30000219D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00056029 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.69181 0.00003 0.00000 0.00054 0.00054 4.69235 R2 4.69318 0.00008 0.00000 0.00070 0.00070 4.69389 R3 4.69839 -0.00022 0.00000 -0.00272 -0.00272 4.69567 R4 4.69027 0.00011 0.00000 0.00135 0.00135 4.69162 R5 3.98192 -0.00004 0.00000 -0.00015 -0.00015 3.98177 R6 3.98192 -0.00004 0.00000 -0.00015 -0.00015 3.98178 R7 3.98222 -0.00004 0.00000 -0.00015 -0.00015 3.98207 R8 3.98221 -0.00004 0.00000 -0.00015 -0.00015 3.98207 A1 1.53517 -0.00002 0.00000 -0.00027 -0.00027 1.53489 A2 1.53441 0.00003 0.00000 0.00027 0.00027 1.53468 A3 1.60606 0.00004 0.00000 0.00047 0.00047 1.60653 A4 1.91960 0.00001 0.00000 0.00002 0.00002 1.91962 A5 1.91963 0.00001 0.00000 0.00001 0.00001 1.91964 A6 1.91855 0.00001 0.00000 0.00001 0.00001 1.91856 A7 1.91845 0.00001 0.00000 0.00004 0.00004 1.91848 A8 2.11429 -0.00004 0.00000 -0.00034 -0.00034 2.11396 A9 1.60755 -0.00005 0.00000 -0.00046 -0.00046 1.60709 A10 1.91845 0.00003 0.00000 0.00016 0.00016 1.91860 A11 1.91857 0.00002 0.00000 0.00012 0.00012 1.91869 A12 1.91953 0.00002 0.00000 0.00013 0.00013 1.91966 A13 1.91943 0.00002 0.00000 0.00015 0.00015 1.91958 A14 2.11362 -0.00004 0.00000 -0.00016 -0.00016 2.11346 D1 0.00032 0.00000 0.00000 -0.00023 -0.00023 0.00009 D2 1.95624 0.00002 0.00000 -0.00002 -0.00002 1.95622 D3 -1.95550 -0.00003 0.00000 -0.00046 -0.00046 -1.95596 D4 -0.00032 0.00000 0.00000 0.00023 0.00023 -0.00009 D5 -1.95769 -0.00001 0.00000 0.00025 0.00025 -1.95745 D6 1.95697 0.00001 0.00000 0.00022 0.00022 1.95720 D7 -0.00032 0.00000 0.00000 0.00023 0.00023 -0.00009 D8 -1.95719 -0.00002 0.00000 0.00001 0.00001 -1.95717 D9 1.95656 0.00002 0.00000 0.00044 0.00044 1.95700 D10 0.00032 0.00000 0.00000 -0.00023 -0.00023 0.00009 D11 1.95672 0.00001 0.00000 -0.00022 -0.00022 1.95650 D12 -1.95620 -0.00001 0.00000 -0.00020 -0.00020 -1.95640 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.002068 0.001800 NO RMS Displacement 0.000560 0.001200 YES Predicted change in Energy=-4.779675D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000552 -0.005059 -1.787522 2 35 0 -0.000608 0.004993 1.787519 3 13 0 1.724739 0.000086 -0.000663 4 13 0 -1.723838 0.000074 0.000272 5 17 0 2.760542 -1.834793 0.005944 6 17 0 2.760205 1.835167 -0.004242 7 17 0 -2.760113 -1.834727 0.003884 8 17 0 -2.759900 1.834985 -0.006211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.575056 0.000000 3 Al 2.483085 2.484843 0.000000 4 Al 2.483899 2.482700 3.448577 0.000000 5 Cl 3.765898 3.766002 2.107063 4.845248 0.000000 6 Cl 3.765927 3.765904 2.107065 4.845021 3.669975 7 Cl 3.765381 3.765739 4.845664 2.107219 5.520655 8 Cl 3.765492 3.765639 4.845501 2.107218 6.628929 6 7 8 6 Cl 0.000000 7 Cl 6.628884 0.000000 8 Cl 5.520106 3.669726 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.000043 -0.003859 -1.787429 2 35 0 -0.000284 0.003665 1.787619 3 13 0 1.724603 0.000015 -0.001010 4 13 0 -1.723973 0.000017 0.000811 5 17 0 2.760400 -1.834873 0.004033 6 17 0 2.760076 1.835094 -0.003557 7 17 0 -2.760256 -1.834782 0.003392 8 17 0 -2.760029 1.834937 -0.004108 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5181875 0.2977973 0.2920537 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 86 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 176 primitive gaussians, 86 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 328.3423569409 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2208. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 8.48D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jfg17\2ND YEAR LAB\Project\Complexes\JFG_BROMINE_BRIDGING_INPUT_BONDING_CORRECTED_OPTIMISED2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000355 -0.000151 0.000002 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=7325301. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -571.432823354 A.U. after 6 cycles NFock= 6 Conv=0.82D-08 -V/T= 2.1100 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2208. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000014596 0.000001526 -0.000019407 2 35 0.000087919 -0.000001840 -0.000032443 3 13 -0.000083898 0.000001376 0.000099293 4 13 -0.000060573 -0.000000713 -0.000041437 5 17 0.000017523 0.000004484 -0.000010991 6 17 0.000018208 -0.000005021 -0.000012222 7 17 0.000003120 0.000026649 0.000009595 8 17 0.000003105 -0.000026461 0.000007612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099293 RMS 0.000037748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080942 RMS 0.000022809 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -6.58D-07 DEPred=-4.78D-07 R= 1.38D+00 Trust test= 1.38D+00 RLast= 3.42D-03 DXMaxT set to 3.00D-01 ITU= 0 0 Eigenvalues --- 0.00230 0.04786 0.07340 0.08053 0.08772 Eigenvalues --- 0.09742 0.13997 0.14003 0.14004 0.14733 Eigenvalues --- 0.15646 0.16370 0.17428 0.24441 0.24722 Eigenvalues --- 0.24733 0.24891 0.25145 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-7.03182740D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.60329 -0.60329 Iteration 1 RMS(Cart)= 0.00037304 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.69235 0.00001 0.00033 0.00006 0.00039 4.69274 R2 4.69389 0.00002 0.00042 -0.00017 0.00025 4.69414 R3 4.69567 -0.00008 -0.00164 -0.00020 -0.00184 4.69383 R4 4.69162 0.00005 0.00082 0.00025 0.00106 4.69269 R5 3.98177 0.00000 -0.00009 0.00011 0.00002 3.98179 R6 3.98178 0.00000 -0.00009 0.00011 0.00002 3.98179 R7 3.98207 -0.00002 -0.00009 -0.00008 -0.00017 3.98189 R8 3.98207 -0.00002 -0.00009 -0.00008 -0.00017 3.98189 A1 1.53489 0.00000 -0.00016 0.00004 -0.00013 1.53477 A2 1.53468 0.00001 0.00016 0.00000 0.00016 1.53484 A3 1.60653 0.00001 0.00028 0.00000 0.00029 1.60682 A4 1.91962 -0.00001 0.00001 -0.00013 -0.00012 1.91951 A5 1.91964 -0.00001 0.00001 -0.00013 -0.00012 1.91952 A6 1.91856 0.00003 0.00001 0.00024 0.00025 1.91881 A7 1.91848 0.00003 0.00002 0.00026 0.00028 1.91877 A8 2.11396 -0.00003 -0.00020 -0.00019 -0.00039 2.11356 A9 1.60709 -0.00002 -0.00028 -0.00005 -0.00033 1.60676 A10 1.91860 0.00002 0.00010 0.00018 0.00027 1.91888 A11 1.91869 0.00002 0.00007 0.00016 0.00023 1.91892 A12 1.91966 0.00000 0.00008 -0.00013 -0.00005 1.91961 A13 1.91958 0.00000 0.00009 -0.00011 -0.00002 1.91957 A14 2.11346 -0.00002 -0.00010 -0.00005 -0.00015 2.11330 D1 0.00009 0.00000 -0.00014 0.00001 -0.00012 -0.00003 D2 1.95622 0.00003 -0.00001 0.00025 0.00024 1.95646 D3 -1.95596 -0.00003 -0.00028 -0.00025 -0.00052 -1.95648 D4 -0.00009 0.00000 0.00014 -0.00001 0.00012 0.00003 D5 -1.95745 0.00001 0.00015 0.00011 0.00026 -1.95719 D6 1.95720 -0.00001 0.00014 -0.00012 0.00002 1.95721 D7 -0.00009 0.00000 0.00014 -0.00001 0.00012 0.00003 D8 -1.95717 0.00000 0.00001 0.00008 0.00009 -1.95709 D9 1.95700 0.00000 0.00026 -0.00011 0.00016 1.95716 D10 0.00009 0.00000 -0.00014 0.00001 -0.00012 -0.00003 D11 1.95650 0.00002 -0.00013 0.00016 0.00003 1.95653 D12 -1.95640 -0.00001 -0.00012 -0.00012 -0.00024 -1.95664 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000998 0.001800 YES RMS Displacement 0.000373 0.001200 YES Predicted change in Energy=-1.503531D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.4831 -DE/DX = 0.0 ! ! R2 R(1,4) 2.4839 -DE/DX = 0.0 ! ! R3 R(2,3) 2.4848 -DE/DX = -0.0001 ! ! R4 R(2,4) 2.4827 -DE/DX = 0.0 ! ! R5 R(3,5) 2.1071 -DE/DX = 0.0 ! ! R6 R(3,6) 2.1071 -DE/DX = 0.0 ! ! R7 R(4,7) 2.1072 -DE/DX = 0.0 ! ! R8 R(4,8) 2.1072 -DE/DX = 0.0 ! ! A1 A(3,1,4) 87.9429 -DE/DX = 0.0 ! ! A2 A(3,2,4) 87.9305 -DE/DX = 0.0 ! ! A3 A(1,3,2) 92.0474 -DE/DX = 0.0 ! ! A4 A(1,3,5) 109.9863 -DE/DX = 0.0 ! ! A5 A(1,3,6) 109.9875 -DE/DX = 0.0 ! ! A6 A(2,3,5) 109.9253 -DE/DX = 0.0 ! ! A7 A(2,3,6) 109.9209 -DE/DX = 0.0 ! ! A8 A(5,3,6) 121.1207 -DE/DX = 0.0 ! ! A9 A(1,4,2) 92.0792 -DE/DX = 0.0 ! ! A10 A(1,4,7) 109.9279 -DE/DX = 0.0 ! ! A11 A(1,4,8) 109.9328 -DE/DX = 0.0 ! ! A12 A(2,4,7) 109.9884 -DE/DX = 0.0 ! ! A13 A(2,4,8) 109.984 -DE/DX = 0.0 ! ! A14 A(7,4,8) 121.0921 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) 0.0052 -DE/DX = 0.0 ! ! D2 D(4,1,3,5) 112.0833 -DE/DX = 0.0 ! ! D3 D(4,1,3,6) -112.0683 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) -0.0052 -DE/DX = 0.0 ! ! D5 D(3,1,4,7) -112.1534 -DE/DX = 0.0 ! ! D6 D(3,1,4,8) 112.1391 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) -0.0052 -DE/DX = 0.0 ! ! D8 D(4,2,3,5) -112.1378 -DE/DX = 0.0 ! ! D9 D(4,2,3,6) 112.1278 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) 0.0052 -DE/DX = 0.0 ! ! D11 D(3,2,4,7) 112.0994 -DE/DX = 0.0 ! ! D12 D(3,2,4,8) -112.0934 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000552 -0.005059 -1.787522 2 35 0 -0.000608 0.004993 1.787519 3 13 0 1.724739 0.000086 -0.000663 4 13 0 -1.723838 0.000074 0.000272 5 17 0 2.760542 -1.834793 0.005944 6 17 0 2.760205 1.835167 -0.004242 7 17 0 -2.760113 -1.834727 0.003884 8 17 0 -2.759900 1.834985 -0.006211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.575056 0.000000 3 Al 2.483085 2.484843 0.000000 4 Al 2.483899 2.482700 3.448577 0.000000 5 Cl 3.765898 3.766002 2.107063 4.845248 0.000000 6 Cl 3.765927 3.765904 2.107065 4.845021 3.669975 7 Cl 3.765381 3.765739 4.845664 2.107219 5.520655 8 Cl 3.765492 3.765639 4.845501 2.107218 6.628929 6 7 8 6 Cl 0.000000 7 Cl 6.628884 0.000000 8 Cl 5.520106 3.669726 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.000043 -0.003859 -1.787429 2 35 0 -0.000284 0.003665 1.787619 3 13 0 1.724603 0.000015 -0.001010 4 13 0 -1.723973 0.000017 0.000811 5 17 0 2.760400 -1.834873 0.004033 6 17 0 2.760076 1.835094 -0.003557 7 17 0 -2.760256 -1.834782 0.003392 8 17 0 -2.760029 1.834937 -0.004108 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5181875 0.2977973 0.2920537 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -56.16746 -56.16737 -4.25847 -4.25838 -2.81210 Alpha occ. eigenvalues -- -2.81201 -2.81155 -2.81146 -2.80998 -2.80989 Alpha occ. eigenvalues -- -0.86078 -0.84228 -0.83335 -0.83272 -0.83079 Alpha occ. eigenvalues -- -0.83061 -0.49733 -0.48959 -0.43883 -0.42904 Alpha occ. eigenvalues -- -0.42056 -0.40780 -0.40653 -0.38836 -0.37749 Alpha occ. eigenvalues -- -0.37537 -0.36303 -0.36207 -0.35983 -0.35343 Alpha occ. eigenvalues -- -0.35219 -0.34686 -0.34347 -0.34017 Alpha virt. eigenvalues -- -0.07821 -0.07195 -0.03379 0.01393 0.01407 Alpha virt. eigenvalues -- 0.02454 0.02623 0.04416 0.09164 0.11482 Alpha virt. eigenvalues -- 0.14302 0.14548 0.16914 0.17981 0.19299 Alpha virt. eigenvalues -- 0.21626 0.33103 0.36666 0.37957 0.43343 Alpha virt. eigenvalues -- 0.44401 0.44642 0.45158 0.47222 0.48044 Alpha virt. eigenvalues -- 0.48245 0.51755 0.52532 0.56398 0.59031 Alpha virt. eigenvalues -- 0.60480 0.64119 0.68810 0.70573 0.71761 Alpha virt. eigenvalues -- 0.72296 0.72807 0.73476 0.76534 0.77235 Alpha virt. eigenvalues -- 0.79417 0.80561 0.80804 0.90260 7.96996 Alpha virt. eigenvalues -- 8.22300 9.28394 9.31328 19.00903 19.75547 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -56.16746 -56.16737 -4.25847 -4.25838 -2.81210 1 1 Br 1S -0.00006 -0.00006 -0.00005 -0.00005 0.00003 2 2S 0.00018 0.00017 -0.00029 -0.00027 0.00043 3 3PX -0.00003 0.00004 -0.00013 0.00014 -0.00004 4 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 3PZ -0.00005 -0.00005 0.00020 0.00019 -0.00015 6 4PX 0.00029 -0.00031 -0.00033 0.00035 0.00192 7 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 4PZ 0.00035 0.00032 -0.00151 -0.00142 0.00207 9 2 Br 1S -0.00006 -0.00006 -0.00005 -0.00005 -0.00003 10 2S 0.00018 0.00017 -0.00029 -0.00027 -0.00043 11 3PX -0.00003 0.00004 -0.00013 0.00014 0.00003 12 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 3PZ 0.00005 0.00005 -0.00020 -0.00019 -0.00015 14 4PX 0.00029 -0.00031 -0.00033 0.00035 -0.00191 15 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 16 4PZ -0.00035 -0.00032 0.00151 0.00142 0.00210 17 3 Al 1S 0.99664 -0.03392 -0.26226 0.00805 0.00001 18 2S 0.01095 -0.00038 1.02620 -0.03153 -0.00003 19 2PX 0.00000 -0.00002 -0.00429 0.00017 -0.00617 20 2PY 0.00000 0.00000 0.00000 0.00000 0.00204 21 2PZ 0.00000 0.00000 0.00000 0.00000 0.99246 22 3S -0.00387 -0.00004 0.02783 -0.00070 0.00000 23 3PX -0.00019 0.00017 0.00002 -0.00055 -0.00020 24 3PY 0.00000 0.00000 0.00000 0.00000 0.00006 25 3PZ 0.00000 0.00000 0.00000 0.00000 0.03117 26 4S 0.00072 0.00019 -0.00915 0.00233 -0.00002 27 4PX -0.00013 -0.00003 0.00203 -0.00144 0.00006 28 4PY 0.00000 0.00000 0.00000 0.00000 -0.00002 29 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00775 30 5D 0 0.00023 0.00003 -0.00095 -0.00011 0.00001 31 5D+1 0.00000 0.00000 0.00000 0.00000 -0.00221 32 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 33 5D+2 0.00015 -0.00006 -0.00053 0.00015 0.00001 34 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 35 4 Al 1S 0.03391 0.99665 -0.00804 -0.26226 0.00000 36 2S 0.00036 0.01095 0.03144 1.02620 0.00000 37 2PX 0.00002 0.00000 0.00009 0.00429 -0.00005 38 2PY 0.00000 0.00000 0.00000 0.00000 0.00001 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00498 40 3S -0.00031 -0.00386 0.00100 0.02783 0.00000 41 3PX -0.00016 0.00020 0.00055 -0.00005 0.00000 42 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00047 44 4S 0.00024 0.00071 0.00177 -0.00928 0.00002 45 4PX 0.00003 0.00013 0.00132 -0.00212 0.00001 46 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00089 48 5D 0 0.00005 0.00023 -0.00017 -0.00094 0.00000 49 5D+1 0.00000 0.00000 0.00000 0.00000 0.00023 50 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 51 5D+2 -0.00005 0.00016 0.00012 -0.00053 0.00000 52 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 53 5 Cl 1S -0.00021 0.00006 0.00026 -0.00005 0.00000 54 2S 0.00076 -0.00015 -0.00163 0.00009 0.00001 55 3PX -0.00002 -0.00002 -0.00001 0.00000 0.00000 56 3PY -0.00002 0.00001 0.00034 -0.00004 0.00000 57 3PZ 0.00000 0.00000 0.00000 0.00000 0.00013 58 4PX -0.00029 0.00006 0.00083 0.00007 -0.00001 59 4PY 0.00065 -0.00006 -0.00239 0.00015 0.00001 60 4PZ 0.00000 0.00000 0.00001 0.00000 -0.00054 61 6 Cl 1S -0.00021 0.00006 0.00026 -0.00005 0.00000 62 2S 0.00076 -0.00015 -0.00163 0.00009 0.00001 63 3PX -0.00002 -0.00002 -0.00001 0.00000 0.00000 64 3PY 0.00002 -0.00001 -0.00034 0.00004 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00013 66 4PX -0.00029 0.00006 0.00083 0.00007 -0.00001 67 4PY -0.00065 0.00006 0.00239 -0.00015 -0.00001 68 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00054 69 7 Cl 1S 0.00005 -0.00021 -0.00004 0.00026 0.00000 70 2S -0.00010 0.00077 -0.00001 -0.00163 0.00000 71 3PX 0.00002 0.00002 0.00000 0.00001 0.00000 72 3PY 0.00001 -0.00002 -0.00001 0.00034 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00009 74 4PX -0.00004 0.00030 -0.00013 -0.00083 0.00000 75 4PY -0.00001 0.00065 0.00000 -0.00240 0.00000 76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00028 77 8 Cl 1S 0.00005 -0.00021 -0.00004 0.00026 0.00000 78 2S -0.00010 0.00077 -0.00001 -0.00163 0.00000 79 3PX 0.00002 0.00002 0.00000 0.00001 0.00000 80 3PY -0.00001 0.00002 0.00001 -0.00034 0.00000 81 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00009 82 4PX -0.00004 0.00030 -0.00013 -0.00083 0.00000 83 4PY 0.00001 -0.00065 0.00000 0.00240 0.00000 84 4PZ 0.00000 0.00000 0.00000 -0.00001 0.00028 6 7 8 9 10 O O O O O Eigenvalues -- -2.81201 -2.81155 -2.81146 -2.80998 -2.80989 1 1 Br 1S 0.00003 0.00004 -0.00004 0.00000 0.00000 2 2S 0.00043 0.00053 -0.00056 0.00000 0.00000 3 3PX 0.00003 0.00049 0.00046 0.00000 0.00000 4 3PY 0.00000 0.00000 0.00000 0.00024 0.00026 5 3PZ -0.00015 -0.00010 0.00010 0.00000 0.00000 6 4PX -0.00194 0.00031 0.00026 0.00000 0.00000 7 4PY 0.00000 0.00000 0.00000 -0.00096 -0.00106 8 4PZ 0.00208 0.00216 -0.00228 0.00000 0.00000 9 2 Br 1S -0.00002 0.00004 -0.00004 0.00000 0.00000 10 2S -0.00043 0.00052 -0.00057 0.00000 0.00000 11 3PX -0.00004 0.00049 0.00046 0.00000 0.00000 12 3PY 0.00000 0.00000 0.00000 0.00024 0.00026 13 3PZ -0.00015 0.00010 -0.00010 0.00000 0.00000 14 4PX 0.00194 0.00028 0.00029 0.00000 0.00000 15 4PY 0.00000 0.00000 0.00000 -0.00096 -0.00106 16 4PZ 0.00205 -0.00213 0.00231 0.00000 0.00000 17 3 Al 1S 0.00000 -0.00114 0.00005 0.00000 0.00000 18 2S 0.00000 0.00452 -0.00007 0.00000 0.00000 19 2PX 0.00001 0.99141 -0.03369 -0.00007 0.00000 20 2PY -0.00001 0.00008 0.00000 0.99051 0.04838 21 2PZ -0.00503 0.00616 -0.00019 -0.00204 -0.00010 22 3S -0.00001 -0.00020 0.00084 0.00000 0.00000 23 3PX 0.00001 0.03398 -0.00176 0.00000 0.00000 24 3PY 0.00000 0.00000 0.00000 0.03632 0.00148 25 3PZ 0.00016 0.00020 0.00000 -0.00007 0.00000 26 4S -0.00002 0.00291 0.00217 0.00000 0.00000 27 4PX 0.00001 -0.00959 -0.00032 0.00000 0.00000 28 4PY 0.00000 0.00000 0.00000 -0.00766 0.00146 29 4PZ -0.00081 -0.00005 0.00000 0.00002 0.00000 30 5D 0 0.00000 -0.00140 0.00023 0.00000 0.00000 31 5D+1 -0.00021 -0.00002 0.00000 -0.00001 0.00000 32 5D-1 0.00000 -0.00001 0.00000 0.00000 0.00000 33 5D+2 0.00000 -0.00269 -0.00020 0.00000 0.00000 34 5D-2 0.00000 0.00000 0.00000 0.00313 0.00015 35 4 Al 1S -0.00001 0.00003 0.00114 0.00000 0.00000 36 2S 0.00003 -0.00024 -0.00451 0.00000 0.00000 37 2PX -0.00660 0.03362 0.99140 0.00000 0.00005 38 2PY 0.00201 0.00000 -0.00003 -0.04832 0.99051 39 2PZ 0.99246 0.00025 0.00659 0.00010 -0.00201 40 3S 0.00000 -0.00082 0.00026 0.00000 0.00000 41 3PX -0.00022 0.00055 0.03403 0.00000 0.00000 42 3PY 0.00006 0.00000 0.00000 -0.00207 0.03629 43 3PZ 0.03117 0.00001 0.00021 0.00000 -0.00007 44 4S 0.00002 -0.00236 -0.00276 0.00000 0.00000 45 4PX 0.00007 -0.00097 -0.00955 0.00000 0.00000 46 4PY -0.00002 0.00000 0.00000 0.00220 -0.00749 47 4PZ -0.00774 -0.00001 -0.00005 0.00000 0.00002 48 5D 0 -0.00001 -0.00014 0.00142 0.00000 0.00000 49 5D+1 0.00222 0.00000 0.00002 0.00000 0.00001 50 5D-1 0.00000 0.00000 0.00001 0.00000 0.00000 51 5D+2 -0.00002 0.00038 0.00267 0.00000 0.00000 52 5D-2 0.00000 0.00000 0.00000 0.00015 -0.00313 53 5 Cl 1S 0.00000 0.00071 -0.00009 -0.00122 -0.00010 54 2S 0.00000 -0.00220 0.00002 0.00377 0.00079 55 3PX 0.00000 -0.00039 0.00018 0.00086 -0.00004 56 3PY 0.00000 0.00077 -0.00002 -0.00123 -0.00002 57 3PZ -0.00009 0.00000 0.00000 0.00000 0.00000 58 4PX 0.00000 0.00117 -0.00034 -0.00281 -0.00002 59 4PY 0.00000 -0.00253 0.00000 0.00392 0.00011 60 4PZ 0.00028 0.00000 0.00000 -0.00001 0.00000 61 6 Cl 1S 0.00000 0.00071 -0.00009 0.00122 0.00010 62 2S 0.00000 -0.00220 0.00002 -0.00377 -0.00079 63 3PX 0.00000 -0.00039 0.00018 -0.00086 0.00004 64 3PY 0.00000 -0.00077 0.00002 -0.00123 -0.00002 65 3PZ -0.00009 0.00000 0.00000 0.00000 0.00000 66 4PX 0.00000 0.00117 -0.00034 0.00281 0.00002 67 4PY 0.00000 0.00253 0.00000 0.00392 0.00011 68 4PZ 0.00028 -0.00001 0.00000 0.00000 0.00000 69 7 Cl 1S 0.00000 0.00004 -0.00071 0.00002 -0.00122 70 2S -0.00001 0.00013 0.00220 0.00042 0.00383 71 3PX 0.00000 0.00015 -0.00040 0.00012 -0.00086 72 3PY 0.00000 -0.00003 -0.00077 0.00010 -0.00123 73 3PZ 0.00013 0.00000 0.00000 0.00000 0.00000 74 4PX -0.00001 -0.00026 0.00119 -0.00026 0.00280 75 4PY -0.00001 0.00017 0.00253 -0.00027 0.00391 76 4PZ -0.00055 0.00000 -0.00001 0.00000 0.00000 77 8 Cl 1S 0.00000 0.00004 -0.00071 -0.00002 0.00122 78 2S -0.00001 0.00013 0.00220 -0.00042 -0.00383 79 3PX 0.00000 0.00015 -0.00040 -0.00012 0.00086 80 3PY 0.00000 0.00003 0.00077 0.00010 -0.00123 81 3PZ 0.00013 0.00000 0.00000 0.00000 0.00000 82 4PX -0.00001 -0.00026 0.00119 0.00026 -0.00280 83 4PY 0.00001 -0.00017 -0.00253 -0.00027 0.00391 84 4PZ -0.00055 0.00000 0.00000 0.00000 -0.00001 11 12 13 14 15 O O O O O Eigenvalues -- -0.86078 -0.84228 -0.83335 -0.83272 -0.83079 1 1 Br 1S 0.15624 -0.00064 0.11407 -0.19673 0.00004 2 2S 0.41323 -0.00169 0.30333 -0.52326 0.00011 3 3PX 0.00006 0.00890 0.00008 -0.00005 0.00000 4 3PY 0.00011 0.00000 0.00007 -0.00010 0.00431 5 3PZ 0.05197 -0.00019 0.03000 -0.04555 0.00000 6 4PX 0.00002 0.01287 0.00007 -0.00003 0.00000 7 4PY 0.00006 0.00000 0.00003 -0.00006 0.00091 8 4PZ 0.02881 -0.00010 0.01505 -0.02580 0.00000 9 2 Br 1S 0.15584 -0.00094 0.10382 0.20263 -0.00009 10 2S 0.41219 -0.00251 0.27607 0.53896 -0.00025 11 3PX -0.00006 0.00889 0.00002 -0.00008 0.00000 12 3PY -0.00011 0.00000 -0.00006 -0.00009 0.00431 13 3PZ -0.05187 0.00027 -0.02761 -0.04713 0.00001 14 4PX 0.00002 0.01287 0.00006 -0.00001 0.00000 15 4PY -0.00006 0.00000 -0.00003 -0.00005 0.00091 16 4PZ -0.02876 0.00013 -0.01370 -0.02660 0.00001 17 3 Al 1S 0.01400 0.01252 -0.00499 -0.00012 0.00000 18 2S -0.06629 -0.05869 0.02458 0.00060 -0.00001 19 2PX 0.01125 -0.02408 0.03733 0.00089 0.00000 20 2PY 0.00000 0.00000 -0.00001 -0.00007 -0.05950 21 2PZ 0.00005 -0.00001 0.00074 -0.02707 0.00013 22 3S 0.13059 0.12296 -0.04513 -0.00109 0.00002 23 3PX -0.02322 0.04186 -0.06982 -0.00168 0.00001 24 3PY 0.00000 0.00000 0.00003 0.00013 0.11412 25 3PZ -0.00007 0.00002 -0.00128 0.04669 -0.00025 26 4S -0.01211 -0.03242 0.00481 0.00017 0.00000 27 4PX 0.00680 0.00472 0.01499 0.00033 0.00000 28 4PY 0.00000 0.00000 0.00000 -0.00002 -0.01512 29 4PZ 0.00000 -0.00001 0.00021 -0.00729 0.00003 30 5D 0 -0.00764 -0.02005 0.01989 0.00048 -0.00001 31 5D+1 0.00007 0.00004 0.00055 -0.02124 -0.00008 32 5D-1 -0.00002 -0.00011 0.00012 0.00000 0.00005 33 5D+2 0.00116 -0.01950 0.02422 0.00058 -0.00001 34 5D-2 0.00000 -0.00001 0.00002 -0.00003 0.04042 35 4 Al 1S 0.01397 -0.01250 -0.00512 -0.00011 0.00000 36 2S -0.06617 0.05859 0.02516 0.00056 0.00000 37 2PX -0.01134 -0.02365 -0.03760 -0.00104 0.00001 38 2PY 0.00000 0.00000 0.00000 -0.00008 -0.02859 39 2PZ 0.00002 -0.00001 0.00065 -0.02712 0.00007 40 3S 0.13032 -0.12279 -0.04636 -0.00103 0.00000 41 3PX 0.02337 0.04106 0.07029 0.00194 -0.00001 42 3PY 0.00000 0.00000 -0.00001 0.00014 0.05435 43 3PZ -0.00003 0.00002 -0.00112 0.04676 -0.00013 44 4S -0.01206 0.03239 0.00510 0.00007 0.00000 45 4PX -0.00682 0.00490 -0.01497 -0.00044 0.00000 46 4PY 0.00000 0.00000 0.00000 -0.00002 -0.00358 47 4PZ 0.00002 -0.00001 0.00017 -0.00730 0.00001 48 5D 0 -0.00757 0.01985 0.02010 0.00053 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0.00000 0.00000 0.00000 71 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4PX 0.00000 0.00000 0.00001 0.00000 0.00000 75 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 6 Cl 1S 0.72345 62 2S 0.43199 0.37468 63 3PX 0.00000 0.00000 0.52061 64 3PY 0.00000 0.00000 0.00000 0.47971 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.53624 66 4PX 0.00000 0.00000 0.31935 0.00000 0.00000 67 4PY 0.00000 0.00000 0.00000 0.26036 0.00000 68 4PZ 0.00000 0.00000 0.00000 0.00000 0.35240 69 7 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 4PX 0.48708 67 4PY 0.00000 0.35506 68 4PZ 0.00000 0.00000 0.57036 69 7 Cl 1S 0.00000 0.00000 0.00000 0.72345 70 2S 0.00000 0.00000 0.00000 0.43199 0.37467 71 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00002 78 2S 0.00000 0.00000 0.00000 0.00002 0.00018 79 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PY 0.00000 0.00000 0.00000 0.00000 -0.00008 81 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 4PX 0.00001 0.00000 0.00000 0.00000 0.00000 83 4PY 0.00000 0.00000 0.00000 -0.00009 -0.00107 84 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 3PX 0.52056 72 3PY 0.00000 0.47974 73 3PZ 0.00000 0.00000 0.53623 74 4PX 0.31932 0.00000 0.00000 0.48703 75 4PY 0.00000 0.26044 0.00000 0.00000 0.35524 76 4PZ 0.00000 0.00000 0.35241 0.00000 0.00000 77 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.00009 78 2S 0.00000 -0.00008 0.00000 0.00000 -0.00107 79 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 80 3PY 0.00000 0.00000 0.00000 0.00000 -0.00062 81 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 4PX -0.00001 0.00000 0.00000 -0.00028 0.00000 83 4PY 0.00000 -0.00062 0.00000 0.00000 -0.00657 84 4PZ 0.00000 0.00000 -0.00003 0.00000 0.00000 76 77 78 79 80 76 4PZ 0.57041 77 8 Cl 1S 0.00000 0.72345 78 2S 0.00000 0.43199 0.37467 79 3PX 0.00000 0.00000 0.00000 0.52057 80 3PY 0.00000 0.00000 0.00000 0.00000 0.47973 81 3PZ -0.00003 0.00000 0.00000 0.00000 0.00000 82 4PX 0.00000 0.00000 0.00000 0.31933 0.00000 83 4PY 0.00000 0.00000 0.00000 0.00000 0.26042 84 4PZ -0.00075 0.00000 0.00000 0.00000 0.00000 81 82 83 84 81 3PZ 0.53623 82 4PX 0.00000 0.48706 83 4PY 0.00000 0.00000 0.35522 84 4PZ 0.35241 0.00000 0.00000 0.57041 Gross orbital populations: 1 1 1 Br 1S 0.48304 2 2S 1.48867 3 3PX 0.88770 4 3PY 1.01386 5 3PZ 0.90898 6 4PX 0.68749 7 4PY 0.91006 8 4PZ 0.73239 9 2 Br 1S 0.48304 10 2S 1.48868 11 3PX 0.88768 12 3PY 1.01384 13 3PZ 0.90892 14 4PX 0.68763 15 4PY 0.91010 16 4PZ 0.73247 17 3 Al 1S 1.99972 18 2S 1.99563 19 2PX 1.98727 20 2PY 1.98815 21 2PZ 1.98717 22 3S 0.85532 23 3PX 0.42536 24 3PY 0.51809 25 3PZ 0.34884 26 4S -0.05144 27 4PX 0.07632 28 4PY 0.02456 29 4PZ 0.06312 30 5D 0 0.04251 31 5D+1 0.07330 32 5D-1 0.04877 33 5D+2 0.08703 34 5D-2 0.09694 35 4 Al 1S 1.99972 36 2S 1.99563 37 2PX 1.98727 38 2PY 1.98815 39 2PZ 1.98717 40 3S 0.85532 41 3PX 0.42548 42 3PY 0.51799 43 3PZ 0.34901 44 4S -0.05153 45 4PX 0.07630 46 4PY 0.02461 47 4PZ 0.06310 48 5D 0 0.04256 49 5D+1 0.07338 50 5D-1 0.04876 51 5D+2 0.08700 52 5D-2 0.09695 53 5 Cl 1S 1.16589 54 2S 0.77380 55 3PX 0.88261 56 3PY 0.82692 57 3PZ 0.90665 58 4PX 0.88569 59 4PY 0.74429 60 4PZ 0.97453 61 6 Cl 1S 1.16589 62 2S 0.77380 63 3PX 0.88263 64 3PY 0.82690 65 3PZ 0.90665 66 4PX 0.88574 67 4PY 0.74425 68 4PZ 0.97453 69 7 Cl 1S 1.16588 70 2S 0.77381 71 3PX 0.88257 72 3PY 0.82694 73 3PZ 0.90664 74 4PX 0.88570 75 4PY 0.74446 76 4PZ 0.97458 77 8 Cl 1S 1.16588 78 2S 0.77381 79 3PX 0.88258 80 3PY 0.82693 81 3PZ 0.90664 82 4PX 0.88573 83 4PY 0.74443 84 4PZ 0.97458 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Br 6.794737 -0.046792 0.212099 0.211641 -0.014870 -0.014869 2 Br -0.046792 6.794987 0.211485 0.212193 -0.014869 -0.014873 3 Al 0.212099 0.211485 11.338603 -0.047281 0.429220 0.429217 4 Al 0.211641 0.212193 -0.047281 11.338596 -0.003338 -0.003337 5 Cl -0.014870 -0.014869 0.429220 -0.003338 6.775372 -0.011149 6 Cl -0.014869 -0.014873 0.429217 -0.003337 -0.011149 6.775382 7 Cl -0.014887 -0.014876 -0.003340 0.429196 0.000006 0.000000 8 Cl -0.014883 -0.014880 -0.003339 0.429194 0.000000 0.000006 7 8 1 Br -0.014887 -0.014883 2 Br -0.014876 -0.014880 3 Al -0.003340 -0.003339 4 Al 0.429196 0.429194 5 Cl 0.000006 0.000000 6 Cl 0.000000 0.000006 7 Cl 6.775650 -0.011163 8 Cl -0.011163 6.775651 Mulliken charges: 1 1 Br -0.112177 2 Br -0.112376 3 Al 0.433336 4 Al 0.433137 5 Cl -0.160372 6 Cl -0.160377 7 Cl -0.160586 8 Cl -0.160586 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br -0.112177 2 Br -0.112376 3 Al 0.433336 4 Al 0.433137 5 Cl -0.160372 6 Cl -0.160377 7 Cl -0.160586 8 Cl -0.160586 Electronic spatial extent (au): = 1781.2313 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0075 Y= -0.0003 Z= -0.0017 Tot= 0.0077 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.7698 YY= -114.9580 ZZ= -100.4749 XY= -0.0002 XZ= -0.0134 YZ= 0.0297 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.0356 YY= -4.2237 ZZ= 10.2593 XY= -0.0002 XZ= -0.0134 YZ= 0.0297 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0501 YYY= -0.0089 ZZZ= -0.0024 XYY= 0.0137 XXY= 0.0003 XXZ= 0.0010 XZZ= 0.0030 YZZ= -0.0020 YYZ= 0.0020 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2917.4770 YYYY= -1126.7096 ZZZZ= -701.9121 XXXY= 0.0002 XXXZ= -0.0702 YYYX= -0.0016 YYYZ= 0.4098 ZZZX= 0.0047 ZZZY= 0.4367 XXYY= -722.7111 XXZZ= -557.0575 YYZZ= -306.8807 XXYZ= 0.3368 YYXZ= 0.0122 ZZXY= -0.0001 N-N= 3.283423569409D+02 E-N=-1.983470129158D+03 KE= 5.148245657266D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -56.167457 79.224676 2 O -56.167366 79.224726 3 O -4.258467 10.837470 4 O -4.258381 10.837549 5 O -2.812096 9.814382 6 O -2.812010 9.814365 7 O -2.811550 9.805778 8 O -2.811464 9.805839 9 O -2.809978 9.800273 10 O -2.809891 9.800398 11 O -0.860777 0.494245 12 O -0.842280 0.585334 13 O -0.833348 0.557508 14 O -0.832722 0.484757 15 O -0.830786 0.586904 16 O -0.830613 0.588225 17 O -0.497330 0.926886 18 O -0.489594 0.859179 19 O -0.438832 0.706003 20 O -0.429039 0.885746 21 O -0.420565 0.843281 22 O -0.407802 0.878508 23 O -0.406533 0.993313 24 O -0.388363 0.768501 25 O -0.377495 0.679729 26 O -0.375372 0.784769 27 O -0.363032 0.823322 28 O -0.362065 0.803985 29 O -0.359833 0.838218 30 O -0.353432 0.867462 31 O -0.352185 0.857388 32 O -0.346860 0.888119 33 O -0.343472 0.860661 34 O -0.340166 0.884786 35 V -0.078212 1.301506 36 V -0.071946 1.671216 37 V -0.033787 1.020759 38 V 0.013931 0.861593 39 V 0.014070 0.922155 40 V 0.024545 0.748055 41 V 0.026233 1.213710 42 V 0.044158 0.839366 43 V 0.091644 0.912013 44 V 0.114816 0.883772 45 V 0.143016 1.284743 46 V 0.145476 1.062474 47 V 0.169140 1.412006 48 V 0.179812 1.277867 49 V 0.192989 1.330152 50 V 0.216259 0.715621 51 V 0.331031 1.215772 52 V 0.366658 1.262387 53 V 0.379571 1.256894 54 V 0.433428 1.188144 55 V 0.444007 1.234710 56 V 0.446421 1.238706 57 V 0.451576 1.199116 58 V 0.472221 1.362710 59 V 0.480441 1.419919 60 V 0.482445 1.360514 61 V 0.517548 1.214084 62 V 0.525316 1.328934 63 V 0.563983 1.395184 64 V 0.590315 1.327726 65 V 0.604800 1.339071 66 V 0.641194 1.380822 67 V 0.688101 1.608901 68 V 0.705730 1.629462 69 V 0.717611 1.659905 70 V 0.722962 1.723579 71 V 0.728073 1.680617 72 V 0.734764 1.761387 73 V 0.765344 1.857312 74 V 0.772347 1.836125 75 V 0.794174 1.692371 76 V 0.805606 1.740686 77 V 0.808039 1.694501 78 V 0.902604 1.748995 79 V 7.969956 2.870631 80 V 8.223001 2.960051 81 V 9.283940 3.151368 82 V 9.313284 3.222320 83 V 19.009029 4.368446 84 V 19.755471 4.447792 Total kinetic energy from orbitals= 5.148245657266D+02 ******************************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 Analyzing the SCF density Job title: BROMINE BRIDGING FREQ Storage needed: 21588 in NPA, 28558 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Br 1 S Val( 4S) 1.86644 -0.76090 2 Br 1 S Ryd( 5S) 0.00022 18.99816 3 Br 1 px Val( 4p) 1.70593 -0.37556 4 Br 1 px Ryd( 5p) 0.00015 0.70225 5 Br 1 py Val( 4p) 1.94602 -0.36127 6 Br 1 py Ryd( 5p) 0.00026 0.56292 7 Br 1 pz Val( 4p) 1.79024 -0.38262 8 Br 1 pz Ryd( 5p) 0.00020 0.59456 9 Br 2 S Val( 4S) 1.86649 -0.76088 10 Br 2 S Ryd( 5S) 0.00022 18.99773 11 Br 2 px Val( 4p) 1.70597 -0.37551 12 Br 2 px Ryd( 5p) 0.00015 0.70227 13 Br 2 py Val( 4p) 1.94604 -0.36123 14 Br 2 py Ryd( 5p) 0.00026 0.56292 15 Br 2 pz Val( 4p) 1.79021 -0.38256 16 Br 2 pz Ryd( 5p) 0.00020 0.59460 17 Al 3 S Cor( 1S) 2.00000 -55.51942 18 Al 3 S Cor( 2S) 1.99964 -4.87432 19 Al 3 S Val( 3S) 0.66225 -0.23607 20 Al 3 S Ryd( 4S) 0.00163 0.23262 21 Al 3 px Cor( 2p) 1.99993 -2.80876 22 Al 3 px Val( 3p) 0.33964 -0.02500 23 Al 3 px Ryd( 4p) 0.00645 0.22491 24 Al 3 py Cor( 2p) 1.99996 -2.80567 25 Al 3 py Val( 3p) 0.33347 0.05112 26 Al 3 py Ryd( 4p) 0.00929 0.23481 27 Al 3 pz Cor( 2p) 1.99993 -2.81035 28 Al 3 pz Val( 3p) 0.33541 -0.06437 29 Al 3 pz Ryd( 4p) 0.00670 0.17808 30 Al 3 dxy Ryd( 3d) 0.01472 0.60038 31 Al 3 dxz Ryd( 3d) 0.01215 0.52592 32 Al 3 dyz Ryd( 3d) 0.00925 0.40857 33 Al 3 dx2y2 Ryd( 3d) 0.01532 0.48894 34 Al 3 dz2 Ryd( 3d) 0.00584 0.51162 35 Al 4 S Cor( 1S) 2.00000 -55.51941 36 Al 4 S Cor( 2S) 1.99964 -4.87414 37 Al 4 S Val( 3S) 0.66223 -0.23598 38 Al 4 S Ryd( 4S) 0.00163 0.23273 39 Al 4 px Cor( 2p) 1.99993 -2.80867 40 Al 4 px Val( 3p) 0.33969 -0.02488 41 Al 4 px Ryd( 4p) 0.00646 0.22503 42 Al 4 py Cor( 2p) 1.99996 -2.80559 43 Al 4 py Val( 3p) 0.33356 0.05104 44 Al 4 py Ryd( 4p) 0.00929 0.23486 45 Al 4 pz Cor( 2p) 1.99993 -2.81026 46 Al 4 pz Val( 3p) 0.33547 -0.06420 47 Al 4 pz Ryd( 4p) 0.00672 0.17818 48 Al 4 dxy Ryd( 3d) 0.01471 0.60051 49 Al 4 dxz Ryd( 3d) 0.01216 0.52604 50 Al 4 dyz Ryd( 3d) 0.00924 0.40862 51 Al 4 dx2y2 Ryd( 3d) 0.01532 0.48891 52 Al 4 dz2 Ryd( 3d) 0.00585 0.51167 53 Cl 5 S Val( 3S) 1.88693 -0.75762 54 Cl 5 S Ryd( 4S) 0.00036 8.14721 55 Cl 5 px Val( 3p) 1.87598 -0.34830 56 Cl 5 px Ryd( 4p) 0.00025 0.86173 57 Cl 5 py Val( 3p) 1.78613 -0.36468 58 Cl 5 py Ryd( 4p) 0.00060 0.88354 59 Cl 5 pz Val( 3p) 1.91884 -0.34278 60 Cl 5 pz Ryd( 4p) 0.00026 0.73050 61 Cl 6 S Val( 3S) 1.88693 -0.75761 62 Cl 6 S Ryd( 4S) 0.00036 8.14735 63 Cl 6 px Val( 3p) 1.87601 -0.34830 64 Cl 6 px Ryd( 4p) 0.00025 0.86171 65 Cl 6 py Val( 3p) 1.78610 -0.36469 66 Cl 6 py Ryd( 4p) 0.00060 0.88357 67 Cl 6 pz Val( 3p) 1.91885 -0.34278 68 Cl 6 pz Ryd( 4p) 0.00026 0.73050 69 Cl 7 S Val( 3S) 1.88693 -0.75752 70 Cl 7 S Ryd( 4S) 0.00036 8.14709 71 Cl 7 px Val( 3p) 1.87596 -0.34821 72 Cl 7 px Ryd( 4p) 0.00025 0.86181 73 Cl 7 py Val( 3p) 1.78619 -0.36457 74 Cl 7 py Ryd( 4p) 0.00060 0.88361 75 Cl 7 pz Val( 3p) 1.91888 -0.34269 76 Cl 7 pz Ryd( 4p) 0.00026 0.73059 77 Cl 8 S Val( 3S) 1.88693 -0.75752 78 Cl 8 S Ryd( 4S) 0.00036 8.14717 79 Cl 8 px Val( 3p) 1.87598 -0.34821 80 Cl 8 px Ryd( 4p) 0.00025 0.86179 81 Cl 8 py Val( 3p) 1.78617 -0.36457 82 Cl 8 py Ryd( 4p) 0.00060 0.88363 83 Cl 8 pz Val( 3p) 1.91888 -0.34269 84 Cl 8 pz Ryd( 4p) 0.00026 0.73059 [ 96 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Br 1 -0.30947 28.00000 7.30863 0.00083 35.30947 Br 2 -0.30955 28.00000 7.30872 0.00083 35.30955 Al 3 1.24842 9.99947 1.67076 0.08134 11.75158 Al 4 1.24820 9.99947 1.67096 0.08137 11.75180 Cl 5 -0.46936 10.00000 7.46788 0.00148 17.46936 Cl 6 -0.46936 10.00000 7.46788 0.00148 17.46936 Cl 7 -0.46944 10.00000 7.46796 0.00148 17.46944 Cl 8 -0.46944 10.00000 7.46796 0.00148 17.46944 ======================================================================= * Total * 0.00000 115.99894 47.83074 0.17031 164.00000 Natural Population -------------------------------------------------------- Effective Core 96.00000 Core 19.99894 ( 99.9947% of 20) Valence 47.83074 ( 99.6474% of 48) Natural Minimal Basis 163.82969 ( 99.8962% of 164) Natural Rydberg Basis 0.17031 ( 0.1038% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Br 1 [core]4S( 1.87)4p( 5.44) Br 2 [core]4S( 1.87)4p( 5.44) Al 3 [core]3S( 0.66)3p( 1.01)3d( 0.06)4p( 0.02) Al 4 [core]3S( 0.66)3p( 1.01)3d( 0.06)4p( 0.02) Cl 5 [core]3S( 1.89)3p( 5.58) Cl 6 [core]3S( 1.89)3p( 5.58) Cl 7 [core]3S( 1.89)3p( 5.58) Cl 8 [core]3S( 1.89)3p( 5.58) 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) 1.90 162.87231 1.12769 10 8 0 16 0 4 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 96.00000 Core 19.99893 ( 99.995% of 20) Valence Lewis 46.87338 ( 97.653% of 48) ================== ============================ Total Lewis 162.87231 ( 99.312% of 164) ----------------------------------------------------- Valence non-Lewis 0.92787 ( 0.566% of 164) Rydberg non-Lewis 0.19983 ( 0.122% of 164) ================== ============================ Total non-Lewis 1.12769 ( 0.688% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.95993) BD ( 1)Br 1 -Al 3 ( 85.26%) 0.9234*Br 1 s( 18.70%)p 4.35( 81.30%) 0.4324 -0.0028 0.7073 -0.0016 0.0012 0.0000 0.5592 0.0057 ( 14.74%) 0.3839*Al 3 s( 19.94%)p 3.86( 76.95%)d 0.16( 3.11%) 0.0000 -0.0008 0.4461 0.0194 0.0002 -0.5390 -0.0232 0.0000 -0.0015 -0.0001 -0.0002 -0.6891 -0.0593 0.0003 0.1461 0.0004 0.0833 0.0530 2. (1.95992) BD ( 1)Br 1 -Al 4 ( 85.28%) 0.9235*Br 1 s( 18.71%)p 4.35( 81.29%) -0.4325 0.0028 0.7069 -0.0017 -0.0012 0.0000 -0.5596 -0.0056 ( 14.72%) 0.3836*Al 4 s( 19.90%)p 3.87( 76.99%)d 0.16( 3.11%) 0.0000 0.0008 -0.4457 -0.0195 0.0002 -0.5390 -0.0231 0.0000 0.0015 0.0001 0.0002 0.6894 0.0593 0.0003 0.1462 -0.0004 -0.0832 -0.0531 3. (1.95988) BD ( 1)Br 2 -Al 3 ( 85.29%) 0.9235*Br 2 s( 18.68%)p 4.35( 81.32%) 0.4322 -0.0028 0.7072 -0.0017 -0.0011 0.0000 -0.5595 -0.0056 ( 14.71%) 0.3836*Al 3 s( 19.89%)p 3.87( 77.00%)d 0.16( 3.11%) 0.0000 -0.0008 0.4456 0.0196 0.0002 -0.5390 -0.0231 0.0000 0.0014 0.0001 0.0002 0.6895 0.0592 -0.0003 -0.1461 0.0004 0.0831 0.0530 4. (1.95997) BD ( 1)Br 2 -Al 4 ( 85.25%) 0.9233*Br 2 s( 18.72%)p 4.34( 81.28%) -0.4326 0.0029 0.7070 -0.0016 0.0011 0.0000 0.5594 0.0057 ( 14.75%) 0.3840*Al 4 s( 19.94%)p 3.86( 76.94%)d 0.16( 3.11%) 0.0000 0.0008 -0.4462 -0.0193 0.0002 -0.5389 -0.0232 0.0000 -0.0014 -0.0001 -0.0002 -0.6892 -0.0593 -0.0003 -0.1462 -0.0004 -0.0833 -0.0531 5. (1.97352) BD ( 1)Al 3 -Cl 5 ( 17.37%) 0.4168*Al 3 s( 30.04%)p 2.23( 66.89%)d 0.10( 3.08%) 0.0000 0.0000 0.5479 -0.0123 0.0000 0.4304 0.0312 0.0000 -0.6928 -0.0523 0.0000 0.0016 0.0001 -0.1315 0.0003 -0.0006 -0.0889 -0.0747 ( 82.63%) 0.9090*Cl 5 s( 27.72%)p 2.61( 72.28%) 0.5265 0.0083 -0.4291 -0.0077 0.7337 0.0173 -0.0021 0.0000 6. (1.97352) BD ( 1)Al 3 -Cl 6 ( 17.37%) 0.4168*Al 3 s( 30.04%)p 2.23( 66.89%)d 0.10( 3.08%) 0.0000 0.0000 0.5479 -0.0123 0.0000 0.4303 0.0312 0.0000 0.6928 0.0523 0.0000 -0.0012 -0.0001 0.1315 -0.0002 -0.0003 -0.0890 -0.0747 ( 82.63%) 0.9090*Cl 6 s( 27.72%)p 2.61( 72.28%) 0.5265 0.0083 -0.4290 -0.0077 -0.7337 -0.0173 0.0009 0.0000 7. (1.97354) BD ( 1)Al 4 -Cl 7 ( 17.37%) 0.4168*Al 4 s( 30.03%)p 2.23( 66.90%)d 0.10( 3.08%) 0.0000 0.0000 0.5478 -0.0122 0.0000 -0.4305 -0.0313 0.0000 -0.6928 -0.0523 0.0000 0.0012 0.0001 0.1315 -0.0002 -0.0003 -0.0889 -0.0747 ( 82.63%) 0.9090*Cl 7 s( 27.72%)p 2.61( 72.28%) 0.5265 0.0083 0.4293 0.0077 0.7336 0.0173 -0.0010 0.0000 8. (1.97354) BD ( 1)Al 4 -Cl 8 ( 17.37%) 0.4168*Al 4 s( 30.03%)p 2.23( 66.90%)d 0.10( 3.08%) 0.0000 0.0000 0.5478 -0.0122 0.0000 -0.4304 -0.0312 0.0000 0.6928 0.0523 0.0000 -0.0017 -0.0001 -0.1315 0.0003 -0.0006 -0.0889 -0.0747 ( 82.63%) 0.9090*Cl 8 s( 27.72%)p 2.61( 72.28%) 0.5265 0.0083 0.4292 0.0077 -0.7336 -0.0173 0.0020 0.0000 9. (2.00000) CR ( 1)Al 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 10. (1.99964) CR ( 2)Al 3 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0007 0.0000 0.0000 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 11. (1.99994) CR ( 3)Al 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 -1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99997) CR ( 4)Al 3 s( 0.00%)p 1.00(100.00%) 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 13. (1.99993) CR ( 5)Al 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 1.0000 -0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 14. (2.00000) CR ( 1)Al 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 15. (1.99964) CR ( 2)Al 4 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0007 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 16. (1.99994) CR ( 3)Al 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99997) CR ( 4)Al 4 s( 0.00%)p 1.00(100.00%) 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 18. (1.99993) CR ( 5)Al 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 19. (1.97820) LP ( 1)Br 1 s( 62.59%)p 0.60( 37.41%) 0.7911 0.0035 -0.0002 0.0000 -0.0013 0.0000 -0.6116 0.0008 20. (1.94603) LP ( 2)Br 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0021 -0.0022 0.0000 21. (1.97822) LP ( 1)Br 2 s( 62.61%)p 0.60( 37.39%) 0.7912 0.0035 0.0003 0.0000 0.0013 0.0000 0.6115 -0.0008 22. (1.94605) LP ( 2)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0021 -0.0021 0.0000 23. (1.97942) LP ( 1)Cl 5 s( 72.22%)p 0.38( 27.78%) 0.8498 -0.0046 0.2399 0.0016 -0.4693 -0.0031 0.0013 0.0000 24. (1.92432) LP ( 2)Cl 5 s( 0.06%)p99.99( 99.94%) 0.0254 0.0000 0.8707 -0.0058 0.4911 -0.0032 0.0033 0.0000 25. (1.91899) LP ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) -0.0001 0.0000 -0.0041 0.0000 0.0005 0.0000 1.0000 -0.0088 26. (1.97942) LP ( 1)Cl 6 s( 72.22%)p 0.38( 27.78%) 0.8498 -0.0046 0.2398 0.0016 0.4694 0.0031 -0.0007 0.0000 27. (1.92432) LP ( 2)Cl 6 s( 0.06%)p99.99( 99.94%) 0.0254 0.0000 0.8708 -0.0059 -0.4909 0.0032 0.0049 0.0000 28. (1.91899) LP ( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0037 0.0000 0.0034 0.0000 0.9999 -0.0088 29. (1.97943) LP ( 1)Cl 7 s( 72.22%)p 0.38( 27.78%) 0.8498 -0.0046 -0.2400 -0.0016 -0.4693 -0.0031 0.0007 0.0000 30. (1.92434) LP ( 2)Cl 7 s( 0.06%)p99.99( 99.94%) 0.0254 0.0000 -0.8706 0.0058 0.4913 -0.0032 -0.0038 0.0000 31. (1.91903) LP ( 3)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0027 0.0000 0.0029 0.0000 1.0000 -0.0088 32. (1.97943) LP ( 1)Cl 8 s( 72.22%)p 0.38( 27.78%) 0.8498 -0.0046 -0.2399 -0.0016 0.4693 0.0031 -0.0012 0.0000 33. (1.92434) LP ( 2)Cl 8 s( 0.06%)p99.99( 99.94%) 0.0254 0.0000 -0.8707 0.0058 -0.4912 0.0032 -0.0025 0.0000 34. (1.91903) LP ( 3)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0001 0.0000 -0.0033 0.0000 0.0009 0.0000 1.0000 -0.0088 35. (0.00027) RY*( 1)Br 1 s( 55.68%)p 0.80( 44.32%) -0.0039 0.7462 0.0000 -0.0001 0.0000 0.0029 0.0001 0.6657 36. (0.00025) RY*( 2)Br 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0012 0.0000 0.0000 -0.0021 -1.0000 0.0000 0.0030 37. (0.00015) RY*( 3)Br 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0010 0.0023 1.0000 0.0000 0.0000 0.0000 -0.0011 38. (0.00001) RY*( 4)Br 1 s( 44.32%)p 1.26( 55.68%) 39. (0.00027) RY*( 1)Br 2 s( 55.63%)p 0.80( 44.37%) -0.0039 0.7459 0.0001 0.0006 0.0000 -0.0017 -0.0001 -0.6661 40. (0.00025) RY*( 2)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0003 0.0000 -0.0001 0.0021 1.0000 0.0000 -0.0023 41. (0.00015) RY*( 3)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0019 -0.0023 -1.0000 0.0000 -0.0001 0.0000 0.0012 42. (0.00001) RY*( 4)Br 2 s( 44.36%)p 1.25( 55.64%) 43. (0.02767) RY*( 1)Al 3 s( 0.14%)p99.99( 25.27%)d99.99( 74.58%) 0.0000 0.0000 0.0374 0.0047 0.0000 0.2055 -0.4588 0.0000 0.0000 -0.0001 0.0000 0.0024 -0.0054 0.0001 0.0083 0.0028 0.8086 0.3032 44. (0.02509) RY*( 2)Al 3 s( 0.00%)p 1.00( 30.24%)d 2.31( 69.76%) 0.0000 0.0000 0.0005 0.0006 0.0000 0.0021 -0.0044 0.0000 -0.0004 0.0010 0.0000 -0.2204 0.5038 -0.0019 -0.8351 0.0000 0.0084 0.0030 45. (0.02237) RY*( 3)Al 3 s( 0.00%)p 1.00( 36.13%)d 1.77( 63.87%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.1946 0.5687 0.0000 0.0004 -0.0011 0.7992 -0.0018 0.0014 -0.0001 0.0000 46. (0.00925) RY*( 4)Al 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 0.0001 -0.0006 0.0000 0.0000 0.0000 -0.0013 -0.0001 1.0000 -0.0021 -0.0036 47. (0.00442) RY*( 5)Al 3 s( 0.00%)p 1.00( 67.33%)d 0.49( 32.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0466 0.8192 0.0000 -0.0001 -0.0017 -0.5716 0.0012 -0.0002 0.0001 -0.0001 48. (0.00377) RY*( 6)Al 3 s( 9.83%)p 2.10( 20.68%)d 7.07( 69.48%) 0.0000 0.0000 0.0159 0.3132 0.0000 0.0293 -0.4538 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0037 -0.0001 -0.0022 0.0013 -0.5137 0.6565 49. (0.00263) RY*( 7)Al 3 s( 0.00%)p 1.00( 74.02%)d 0.35( 25.98%) 0.0000 0.0000 0.0001 0.0016 0.0000 0.0004 0.0006 0.0000 0.0001 0.0017 0.0000 0.0341 0.8597 0.0011 0.5097 0.0001 -0.0013 0.0052 50. (0.00205) RY*( 8)Al 3 s( 4.36%)p11.16( 48.63%)d10.79( 47.02%) 0.0000 0.0000 -0.0182 0.2080 0.0000 -0.0634 -0.6944 0.0000 0.0000 -0.0001 0.0000 0.0002 0.0030 0.0000 0.0017 -0.0027 -0.1254 -0.6741 51. (0.00104) RY*( 9)Al 3 s( 85.76%)p 0.12( 9.97%)d 0.05( 4.27%) 0.0000 0.0000 -0.0057 0.9261 0.0000 0.0373 0.3135 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0012 0.0000 0.0000 0.0002 0.1920 -0.0764 52. (0.02767) RY*( 1)Al 4 s( 0.14%)p99.99( 25.30%)d99.99( 74.56%) 0.0000 0.0000 0.0374 0.0042 0.0000 -0.2055 0.4591 0.0000 0.0000 -0.0001 0.0000 -0.0019 0.0044 0.0000 0.0066 0.0028 0.8084 0.3034 53. (0.02511) RY*( 2)Al 4 s( 0.00%)p 1.00( 30.27%)d 2.30( 69.73%) 0.0000 0.0000 0.0004 0.0003 0.0000 -0.0017 0.0036 0.0000 0.0004 -0.0009 0.0000 0.2204 -0.5041 -0.0020 -0.8350 0.0001 0.0068 0.0023 54. (0.02237) RY*( 3)Al 4 s( 0.00%)p 1.00( 36.11%)d 1.77( 63.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.1946 -0.5685 0.0000 -0.0003 0.0010 0.7993 -0.0019 0.0013 0.0000 0.0000 55. (0.00924) RY*( 4)Al 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 -0.0001 0.0004 0.0000 0.0000 0.0000 -0.0013 0.0001 1.0000 -0.0021 -0.0036 56. (0.00442) RY*( 5)Al 4 s( 0.00%)p 1.00( 67.35%)d 0.48( 32.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0466 0.8193 0.0000 -0.0001 -0.0016 0.5714 -0.0013 0.0004 0.0001 -0.0001 57. (0.00378) RY*( 6)Al 4 s( 9.76%)p 2.11( 20.58%)d 7.14( 69.66%) 0.0000 0.0000 0.0160 0.3120 0.0000 -0.0294 0.4527 0.0000 0.0000 0.0001 0.0000 0.0002 0.0031 0.0001 -0.0021 0.0013 -0.5138 0.6577 58. (0.00263) RY*( 7)Al 4 s( 0.00%)p 1.00( 74.00%)d 0.35( 26.00%) 0.0000 0.0000 0.0001 0.0012 0.0000 -0.0004 -0.0010 0.0000 -0.0001 -0.0017 0.0000 -0.0342 -0.8595 0.0011 0.5099 0.0000 -0.0010 0.0049 59. (0.00205) RY*( 8)Al 4 s( 4.45%)p10.93( 48.66%)d10.54( 46.89%) 0.0000 0.0000 -0.0181 0.2102 0.0000 0.0633 0.6947 0.0000 0.0000 -0.0001 0.0000 -0.0002 -0.0031 0.0000 0.0019 -0.0026 -0.1260 -0.6731 60. (0.00104) RY*( 9)Al 4 s( 85.74%)p 0.12( 10.01%)d 0.05( 4.25%) 0.0000 0.0000 -0.0057 0.9260 0.0000 -0.0375 -0.3141 0.0000 0.0000 0.0000 0.0000 0.0001 0.0010 0.0000 -0.0001 0.0002 0.1923 -0.0744 61. (0.00025) RY*( 1)Cl 5 s( 70.94%)p 0.41( 29.06%) 0.0031 0.8422 0.0005 0.3982 0.0014 -0.3634 0.0000 0.0005 62. (0.00012) RY*( 2)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0005 0.0000 -0.0005 0.0000 0.0019 0.0088 1.0000 63. (0.00007) RY*( 3)Cl 5 s( 0.41%)p99.99( 99.59%) 64. (0.00004) RY*( 4)Cl 5 s( 28.65%)p 2.49( 71.35%) 65. (0.00025) RY*( 1)Cl 6 s( 70.94%)p 0.41( 29.06%) 0.0031 0.8422 0.0005 0.3981 -0.0014 0.3635 0.0000 -0.0011 66. (0.00012) RY*( 2)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0005 0.0000 -0.0005 0.0000 0.0023 0.0088 1.0000 67. (0.00007) RY*( 3)Cl 6 s( 0.41%)p99.99( 99.59%) 68. (0.00004) RY*( 4)Cl 6 s( 28.65%)p 2.49( 71.35%) 69. (0.00025) RY*( 1)Cl 7 s( 70.90%)p 0.41( 29.10%) 0.0031 0.8420 -0.0005 -0.3987 0.0014 -0.3633 0.0000 0.0013 70. (0.00012) RY*( 2)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0006 0.0000 0.0003 0.0000 -0.0023 -0.0088 -1.0000 71. (0.00007) RY*( 3)Cl 7 s( 0.41%)p99.99( 99.59%) 72. (0.00004) RY*( 4)Cl 7 s( 28.68%)p 2.49( 71.32%) 73. (0.00025) RY*( 1)Cl 8 s( 70.90%)p 0.41( 29.10%) 0.0031 0.8420 -0.0005 -0.3986 -0.0014 0.3634 0.0000 -0.0003 74. (0.00012) RY*( 2)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0006 0.0000 0.0003 0.0000 -0.0019 -0.0088 -1.0000 75. (0.00007) RY*( 3)Cl 8 s( 0.41%)p99.99( 99.59%) 76. (0.00004) RY*( 4)Cl 8 s( 28.68%)p 2.49( 71.32%) 77. (0.14275) BD*( 1)Br 1 -Al 3 ( 14.74%) 0.3839*Br 1 s( 18.70%)p 4.35( 81.30%) -0.4324 0.0028 -0.7073 0.0016 -0.0012 0.0000 -0.5592 -0.0057 ( 85.26%) -0.9234*Al 3 s( 19.94%)p 3.86( 76.95%)d 0.16( 3.11%) 0.0000 0.0008 -0.4461 -0.0194 -0.0002 0.5390 0.0232 0.0000 0.0015 0.0001 0.0002 0.6891 0.0593 -0.0003 -0.1461 -0.0004 -0.0833 -0.0530 78. (0.14297) BD*( 1)Br 1 -Al 4 ( 14.72%) 0.3836*Br 1 s( 18.71%)p 4.35( 81.29%) 0.4325 -0.0028 -0.7069 0.0017 0.0012 0.0000 0.5596 0.0056 ( 85.28%) -0.9235*Al 4 s( 19.90%)p 3.87( 76.99%)d 0.16( 3.11%) 0.0000 -0.0008 0.4457 0.0195 -0.0002 0.5390 0.0231 0.0000 -0.0015 -0.0001 -0.0002 -0.6894 -0.0593 -0.0003 -0.1462 0.0004 0.0832 0.0531 79. (0.14307) BD*( 1)Br 2 -Al 3 ( 14.71%) 0.3836*Br 2 s( 18.68%)p 4.35( 81.32%) -0.4322 0.0028 -0.7072 0.0017 0.0011 0.0000 0.5595 0.0056 ( 85.29%) -0.9235*Al 3 s( 19.89%)p 3.87( 77.00%)d 0.16( 3.11%) 0.0000 0.0008 -0.4456 -0.0196 -0.0002 0.5390 0.0231 0.0000 -0.0014 -0.0001 -0.0002 -0.6895 -0.0592 0.0003 0.1461 -0.0004 -0.0831 -0.0530 80. (0.14271) BD*( 1)Br 2 -Al 4 ( 14.75%) 0.3840*Br 2 s( 18.72%)p 4.34( 81.28%) 0.4326 -0.0029 -0.7070 0.0016 -0.0011 0.0000 -0.5594 -0.0057 ( 85.25%) -0.9233*Al 4 s( 19.94%)p 3.86( 76.94%)d 0.16( 3.11%) 0.0000 -0.0008 0.4462 0.0193 -0.0002 0.5389 0.0232 0.0000 0.0014 0.0001 0.0002 0.6892 0.0593 0.0003 0.1462 0.0004 0.0833 0.0531 81. (0.08908) BD*( 1)Al 3 -Cl 5 ( 82.63%) 0.9090*Al 3 s( 30.04%)p 2.23( 66.89%)d 0.10( 3.08%) 0.0000 0.0000 0.5479 -0.0123 0.0000 0.4304 0.0312 0.0000 -0.6928 -0.0523 0.0000 0.0016 0.0001 -0.1315 0.0003 -0.0006 -0.0889 -0.0747 ( 17.37%) -0.4168*Cl 5 s( 27.72%)p 2.61( 72.28%) 0.5265 0.0083 -0.4291 -0.0077 0.7337 0.0173 -0.0021 0.0000 82. (0.08908) BD*( 1)Al 3 -Cl 6 ( 82.63%) 0.9090*Al 3 s( 30.04%)p 2.23( 66.89%)d 0.10( 3.08%) 0.0000 0.0000 0.5479 -0.0123 0.0000 0.4303 0.0312 0.0000 0.6928 0.0523 0.0000 -0.0012 -0.0001 0.1315 -0.0002 -0.0003 -0.0890 -0.0747 ( 17.37%) -0.4168*Cl 6 s( 27.72%)p 2.61( 72.28%) 0.5265 0.0083 -0.4290 -0.0077 -0.7337 -0.0173 0.0009 0.0000 83. (0.08911) BD*( 1)Al 4 -Cl 7 ( 82.63%) 0.9090*Al 4 s( 30.03%)p 2.23( 66.90%)d 0.10( 3.08%) 0.0000 0.0000 0.5478 -0.0122 0.0000 -0.4305 -0.0313 0.0000 -0.6928 -0.0523 0.0000 0.0012 0.0001 0.1315 -0.0002 -0.0003 -0.0889 -0.0747 ( 17.37%) -0.4168*Cl 7 s( 27.72%)p 2.61( 72.28%) 0.5265 0.0083 0.4293 0.0077 0.7336 0.0173 -0.0010 0.0000 84. (0.08911) BD*( 1)Al 4 -Cl 8 ( 82.63%) 0.9090*Al 4 s( 30.03%)p 2.23( 66.90%)d 0.10( 3.08%) 0.0000 0.0000 0.5478 -0.0122 0.0000 -0.4304 -0.0312 0.0000 0.6928 0.0523 0.0000 -0.0017 -0.0001 -0.1315 0.0003 -0.0006 -0.0889 -0.0747 ( 17.37%) -0.4168*Cl 8 s( 27.72%)p 2.61( 72.28%) 0.5265 0.0083 0.4292 0.0077 -0.7336 -0.0173 0.0020 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Br 1 -Al 3 44.0 0.1 51.3 0.1 7.3 143.1 180.2 7.1 2. BD ( 1)Br 1 -Al 4 44.0 179.9 51.3 179.9 7.3 143.1 359.8 7.1 3. BD ( 1)Br 2 -Al 3 136.0 359.9 128.7 359.9 7.3 36.9 179.8 7.1 4. BD ( 1)Br 2 -Al 4 136.0 180.1 128.7 180.1 7.3 36.9 0.2 7.1 5. BD ( 1)Al 3 -Cl 5 89.9 299.4 89.9 301.8 2.3 -- -- -- 6. BD ( 1)Al 3 -Cl 6 90.1 60.6 90.1 58.2 2.3 -- -- -- 7. BD ( 1)Al 4 -Cl 7 89.9 240.5 89.9 238.2 2.3 -- -- -- 8. BD ( 1)Al 4 -Cl 8 90.1 119.5 90.1 121.8 2.3 -- -- -- 19. LP ( 1)Br 1 -- -- 179.9 262.1 -- -- -- -- 20. LP ( 2)Br 1 -- -- 90.1 90.0 -- -- -- -- 21. LP ( 1)Br 2 -- -- 0.1 76.0 -- -- -- -- 22. LP ( 2)Br 2 -- -- 90.1 90.0 -- -- -- -- 23. LP ( 1)Cl 5 -- -- 89.9 297.1 -- -- -- -- 24. LP ( 2)Cl 5 -- -- 89.8 29.4 -- -- -- -- 25. LP ( 3)Cl 5 -- -- 0.2 172.7 -- -- -- -- 26. LP ( 1)Cl 6 -- -- 90.1 62.9 -- -- -- -- 27. LP ( 2)Cl 6 -- -- 89.7 330.6 -- -- -- -- 28. LP ( 3)Cl 6 -- -- 0.3 137.4 -- -- -- -- 29. LP ( 1)Cl 7 -- -- 89.9 242.9 -- -- -- -- 30. LP ( 2)Cl 7 -- -- 90.2 150.6 -- -- -- -- 31. LP ( 3)Cl 7 -- -- 0.2 133.1 -- -- -- -- 32. LP ( 1)Cl 8 -- -- 90.1 117.1 -- -- -- -- 33. LP ( 2)Cl 8 -- -- 90.1 209.4 -- -- -- -- 34. LP ( 3)Cl 8 -- -- 0.2 165.4 -- -- -- -- 77. BD*( 1)Br 1 -Al 3 44.0 0.1 51.3 0.1 7.3 143.1 180.2 7.1 78. BD*( 1)Br 1 -Al 4 44.0 179.9 51.3 179.9 7.3 143.1 359.8 7.1 79. BD*( 1)Br 2 -Al 3 136.0 359.9 128.7 359.9 7.3 36.9 179.8 7.1 80. BD*( 1)Br 2 -Al 4 136.0 180.1 128.7 180.1 7.3 36.9 0.2 7.1 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)Br 1 -Al 3 / 52. RY*( 1)Al 4 0.60 1.05 0.022 1. BD ( 1)Br 1 -Al 3 / 57. RY*( 6)Al 4 0.71 0.90 0.023 1. BD ( 1)Br 1 -Al 3 / 78. BD*( 1)Br 1 -Al 4 0.67 0.53 0.017 1. BD ( 1)Br 1 -Al 3 / 79. BD*( 1)Br 2 -Al 3 3.10 0.53 0.037 1. BD ( 1)Br 1 -Al 3 / 80. BD*( 1)Br 2 -Al 4 2.17 0.54 0.031 1. BD ( 1)Br 1 -Al 3 / 81. BD*( 1)Al 3 -Cl 5 1.99 0.65 0.033 1. BD ( 1)Br 1 -Al 3 / 82. BD*( 1)Al 3 -Cl 6 1.99 0.65 0.033 1. BD ( 1)Br 1 -Al 3 / 83. BD*( 1)Al 4 -Cl 7 0.68 0.65 0.019 1. BD ( 1)Br 1 -Al 3 / 84. BD*( 1)Al 4 -Cl 8 0.68 0.65 0.019 2. BD ( 1)Br 1 -Al 4 / 43. RY*( 1)Al 3 0.62 1.05 0.023 2. BD ( 1)Br 1 -Al 4 / 48. RY*( 6)Al 3 0.72 0.90 0.023 2. BD ( 1)Br 1 -Al 4 / 77. BD*( 1)Br 1 -Al 3 0.67 0.53 0.017 2. BD ( 1)Br 1 -Al 4 / 79. BD*( 1)Br 2 -Al 3 2.18 0.53 0.031 2. BD ( 1)Br 1 -Al 4 / 80. BD*( 1)Br 2 -Al 4 3.09 0.54 0.037 2. BD ( 1)Br 1 -Al 4 / 81. BD*( 1)Al 3 -Cl 5 0.68 0.65 0.019 2. BD ( 1)Br 1 -Al 4 / 82. BD*( 1)Al 3 -Cl 6 0.68 0.65 0.019 2. BD ( 1)Br 1 -Al 4 / 83. BD*( 1)Al 4 -Cl 7 1.98 0.65 0.033 2. BD ( 1)Br 1 -Al 4 / 84. BD*( 1)Al 4 -Cl 8 1.98 0.65 0.033 3. BD ( 1)Br 2 -Al 3 / 52. RY*( 1)Al 4 0.61 1.05 0.023 3. BD ( 1)Br 2 -Al 3 / 57. RY*( 6)Al 4 0.72 0.90 0.023 3. BD ( 1)Br 2 -Al 3 / 77. BD*( 1)Br 1 -Al 3 3.09 0.53 0.037 3. BD ( 1)Br 2 -Al 3 / 78. BD*( 1)Br 1 -Al 4 2.18 0.53 0.031 3. BD ( 1)Br 2 -Al 3 / 80. BD*( 1)Br 2 -Al 4 0.67 0.53 0.017 3. BD ( 1)Br 2 -Al 3 / 81. BD*( 1)Al 3 -Cl 5 1.98 0.65 0.033 3. BD ( 1)Br 2 -Al 3 / 82. BD*( 1)Al 3 -Cl 6 1.98 0.65 0.033 3. BD ( 1)Br 2 -Al 3 / 83. BD*( 1)Al 4 -Cl 7 0.68 0.65 0.019 3. BD ( 1)Br 2 -Al 3 / 84. BD*( 1)Al 4 -Cl 8 0.68 0.65 0.019 4. BD ( 1)Br 2 -Al 4 / 43. RY*( 1)Al 3 0.60 1.05 0.022 4. BD ( 1)Br 2 -Al 4 / 48. RY*( 6)Al 3 0.71 0.90 0.023 4. BD ( 1)Br 2 -Al 4 / 77. BD*( 1)Br 1 -Al 3 2.16 0.54 0.031 4. BD ( 1)Br 2 -Al 4 / 78. BD*( 1)Br 1 -Al 4 3.10 0.53 0.037 4. BD ( 1)Br 2 -Al 4 / 79. BD*( 1)Br 2 -Al 3 0.67 0.53 0.017 4. BD ( 1)Br 2 -Al 4 / 81. BD*( 1)Al 3 -Cl 5 0.68 0.65 0.019 4. BD ( 1)Br 2 -Al 4 / 82. BD*( 1)Al 3 -Cl 6 0.68 0.65 0.019 4. BD ( 1)Br 2 -Al 4 / 83. BD*( 1)Al 4 -Cl 7 1.98 0.65 0.033 4. BD ( 1)Br 2 -Al 4 / 84. BD*( 1)Al 4 -Cl 8 1.99 0.65 0.033 5. BD ( 1)Al 3 -Cl 5 / 77. BD*( 1)Br 1 -Al 3 2.31 0.62 0.035 5. BD ( 1)Al 3 -Cl 5 / 79. BD*( 1)Br 2 -Al 3 2.31 0.62 0.035 5. BD ( 1)Al 3 -Cl 5 / 82. BD*( 1)Al 3 -Cl 6 1.91 0.74 0.034 6. BD ( 1)Al 3 -Cl 6 / 77. BD*( 1)Br 1 -Al 3 2.31 0.62 0.035 6. BD ( 1)Al 3 -Cl 6 / 79. BD*( 1)Br 2 -Al 3 2.31 0.62 0.035 6. BD ( 1)Al 3 -Cl 6 / 81. BD*( 1)Al 3 -Cl 5 1.91 0.74 0.034 7. BD ( 1)Al 4 -Cl 7 / 78. BD*( 1)Br 1 -Al 4 2.31 0.62 0.035 7. BD ( 1)Al 4 -Cl 7 / 80. BD*( 1)Br 2 -Al 4 2.30 0.62 0.035 7. BD ( 1)Al 4 -Cl 7 / 84. BD*( 1)Al 4 -Cl 8 1.91 0.74 0.034 8. BD ( 1)Al 4 -Cl 8 / 78. BD*( 1)Br 1 -Al 4 2.31 0.62 0.035 8. BD ( 1)Al 4 -Cl 8 / 80. BD*( 1)Br 2 -Al 4 2.30 0.62 0.035 8. BD ( 1)Al 4 -Cl 8 / 83. BD*( 1)Al 4 -Cl 7 1.91 0.74 0.034 10. CR ( 2)Al 3 / 78. BD*( 1)Br 1 -Al 4 0.65 4.87 0.052 10. CR ( 2)Al 3 / 80. BD*( 1)Br 2 -Al 4 0.64 4.87 0.052 15. CR ( 2)Al 4 / 77. BD*( 1)Br 1 -Al 3 0.65 4.87 0.052 15. CR ( 2)Al 4 / 79. BD*( 1)Br 2 -Al 3 0.65 4.87 0.052 19. LP ( 1)Br 1 / 35. RY*( 1)Br 1 1.01 12.65 0.102 19. LP ( 1)Br 1 / 38. RY*( 4)Br 1 0.93 8.16 0.078 19. LP ( 1)Br 1 / 44. RY*( 2)Al 3 1.56 1.06 0.036 19. LP ( 1)Br 1 / 53. RY*( 2)Al 4 1.59 1.06 0.037 20. LP ( 2)Br 1 / 45. RY*( 3)Al 3 0.99 0.92 0.027 20. LP ( 2)Br 1 / 54. RY*( 3)Al 4 0.98 0.92 0.027 20. LP ( 2)Br 1 / 61. RY*( 1)Cl 5 0.59 7.65 0.061 20. LP ( 2)Br 1 / 65. RY*( 1)Cl 6 0.59 7.65 0.061 20. LP ( 2)Br 1 / 69. RY*( 1)Cl 7 0.59 7.64 0.061 20. LP ( 2)Br 1 / 73. RY*( 1)Cl 8 0.59 7.64 0.061 20. LP ( 2)Br 1 / 81. BD*( 1)Al 3 -Cl 5 3.53 0.47 0.037 20. LP ( 2)Br 1 / 82. BD*( 1)Al 3 -Cl 6 3.53 0.47 0.037 20. LP ( 2)Br 1 / 83. BD*( 1)Al 4 -Cl 7 3.52 0.47 0.037 20. LP ( 2)Br 1 / 84. BD*( 1)Al 4 -Cl 8 3.52 0.47 0.037 21. LP ( 1)Br 2 / 39. RY*( 1)Br 2 1.01 12.64 0.102 21. LP ( 1)Br 2 / 42. RY*( 4)Br 2 0.93 8.17 0.078 21. LP ( 1)Br 2 / 44. RY*( 2)Al 3 1.59 1.06 0.037 21. LP ( 1)Br 2 / 53. RY*( 2)Al 4 1.56 1.06 0.036 22. LP ( 2)Br 2 / 45. RY*( 3)Al 3 0.98 0.92 0.027 22. LP ( 2)Br 2 / 54. RY*( 3)Al 4 0.99 0.92 0.027 22. LP ( 2)Br 2 / 61. RY*( 1)Cl 5 0.59 7.65 0.061 22. LP ( 2)Br 2 / 65. RY*( 1)Cl 6 0.59 7.65 0.061 22. LP ( 2)Br 2 / 69. RY*( 1)Cl 7 0.59 7.64 0.061 22. LP ( 2)Br 2 / 73. RY*( 1)Cl 8 0.59 7.64 0.061 22. LP ( 2)Br 2 / 81. BD*( 1)Al 3 -Cl 5 3.51 0.47 0.037 22. LP ( 2)Br 2 / 82. BD*( 1)Al 3 -Cl 6 3.52 0.47 0.037 22. LP ( 2)Br 2 / 83. BD*( 1)Al 4 -Cl 7 3.53 0.47 0.037 22. LP ( 2)Br 2 / 84. BD*( 1)Al 4 -Cl 8 3.54 0.47 0.037 23. LP ( 1)Cl 5 / 43. RY*( 1)Al 3 0.55 1.14 0.022 23. LP ( 1)Cl 5 / 45. RY*( 3)Al 3 2.03 1.19 0.044 23. LP ( 1)Cl 5 / 47. RY*( 5)Al 3 0.59 0.90 0.021 23. LP ( 1)Cl 5 / 61. RY*( 1)Cl 5 0.84 7.92 0.073 23. LP ( 1)Cl 5 / 64. RY*( 4)Cl 5 0.52 2.47 0.032 23. LP ( 1)Cl 5 / 82. BD*( 1)Al 3 -Cl 6 1.11 0.75 0.026 24. LP ( 2)Cl 5 / 43. RY*( 1)Al 3 3.15 0.84 0.047 24. LP ( 2)Cl 5 / 45. RY*( 3)Al 3 1.07 0.90 0.028 24. LP ( 2)Cl 5 / 65. RY*( 1)Cl 6 0.83 7.63 0.072 24. LP ( 2)Cl 5 / 68. RY*( 4)Cl 6 0.53 2.18 0.031 24. LP ( 2)Cl 5 / 77. BD*( 1)Br 1 -Al 3 3.36 0.33 0.030 24. LP ( 2)Cl 5 / 79. BD*( 1)Br 2 -Al 3 3.28 0.33 0.030 24. LP ( 2)Cl 5 / 82. BD*( 1)Al 3 -Cl 6 7.90 0.45 0.054 25. LP ( 3)Cl 5 / 44. RY*( 2)Al 3 2.05 0.79 0.036 25. LP ( 3)Cl 5 / 46. RY*( 4)Al 3 1.81 0.75 0.034 25. LP ( 3)Cl 5 / 77. BD*( 1)Br 1 -Al 3 6.80 0.33 0.043 25. LP ( 3)Cl 5 / 79. BD*( 1)Br 2 -Al 3 6.90 0.33 0.044 26. LP ( 1)Cl 6 / 43. RY*( 1)Al 3 0.55 1.14 0.022 26. LP ( 1)Cl 6 / 45. RY*( 3)Al 3 2.03 1.19 0.044 26. LP ( 1)Cl 6 / 47. RY*( 5)Al 3 0.59 0.90 0.021 26. LP ( 1)Cl 6 / 65. RY*( 1)Cl 6 0.84 7.92 0.073 26. LP ( 1)Cl 6 / 68. RY*( 4)Cl 6 0.52 2.47 0.032 26. LP ( 1)Cl 6 / 81. BD*( 1)Al 3 -Cl 5 1.11 0.75 0.026 27. LP ( 2)Cl 6 / 43. RY*( 1)Al 3 3.15 0.84 0.047 27. LP ( 2)Cl 6 / 45. RY*( 3)Al 3 1.07 0.90 0.028 27. LP ( 2)Cl 6 / 61. RY*( 1)Cl 5 0.83 7.63 0.072 27. LP ( 2)Cl 6 / 64. RY*( 4)Cl 5 0.53 2.18 0.031 27. LP ( 2)Cl 6 / 77. BD*( 1)Br 1 -Al 3 3.36 0.33 0.030 27. LP ( 2)Cl 6 / 79. BD*( 1)Br 2 -Al 3 3.28 0.33 0.030 27. LP ( 2)Cl 6 / 81. BD*( 1)Al 3 -Cl 5 7.90 0.45 0.054 28. LP ( 3)Cl 6 / 44. RY*( 2)Al 3 2.05 0.79 0.036 28. LP ( 3)Cl 6 / 46. RY*( 4)Al 3 1.81 0.75 0.034 28. LP ( 3)Cl 6 / 77. BD*( 1)Br 1 -Al 3 6.80 0.33 0.043 28. LP ( 3)Cl 6 / 79. BD*( 1)Br 2 -Al 3 6.89 0.33 0.044 29. LP ( 1)Cl 7 / 52. RY*( 1)Al 4 0.55 1.14 0.022 29. LP ( 1)Cl 7 / 54. RY*( 3)Al 4 2.03 1.19 0.044 29. LP ( 1)Cl 7 / 56. RY*( 5)Al 4 0.59 0.90 0.021 29. LP ( 1)Cl 7 / 69. RY*( 1)Cl 7 0.84 7.92 0.073 29. LP ( 1)Cl 7 / 72. RY*( 4)Cl 7 0.52 2.47 0.032 29. LP ( 1)Cl 7 / 84. BD*( 1)Al 4 -Cl 8 1.11 0.75 0.026 30. LP ( 2)Cl 7 / 52. RY*( 1)Al 4 3.15 0.84 0.047 30. LP ( 2)Cl 7 / 54. RY*( 3)Al 4 1.07 0.90 0.028 30. LP ( 2)Cl 7 / 73. RY*( 1)Cl 8 0.83 7.62 0.072 30. LP ( 2)Cl 7 / 76. RY*( 4)Cl 8 0.53 2.18 0.031 30. LP ( 2)Cl 7 / 78. BD*( 1)Br 1 -Al 4 3.29 0.33 0.030 30. LP ( 2)Cl 7 / 80. BD*( 1)Br 2 -Al 4 3.34 0.33 0.030 30. LP ( 2)Cl 7 / 84. BD*( 1)Al 4 -Cl 8 7.90 0.45 0.054 31. LP ( 3)Cl 7 / 53. RY*( 2)Al 4 2.05 0.79 0.036 31. LP ( 3)Cl 7 / 55. RY*( 4)Al 4 1.81 0.75 0.034 31. LP ( 3)Cl 7 / 78. BD*( 1)Br 1 -Al 4 6.88 0.33 0.043 31. LP ( 3)Cl 7 / 80. BD*( 1)Br 2 -Al 4 6.81 0.33 0.043 32. LP ( 1)Cl 8 / 52. RY*( 1)Al 4 0.55 1.14 0.022 32. LP ( 1)Cl 8 / 54. RY*( 3)Al 4 2.03 1.19 0.044 32. LP ( 1)Cl 8 / 56. RY*( 5)Al 4 0.59 0.90 0.021 32. LP ( 1)Cl 8 / 73. RY*( 1)Cl 8 0.84 7.92 0.073 32. LP ( 1)Cl 8 / 76. RY*( 4)Cl 8 0.52 2.47 0.032 32. LP ( 1)Cl 8 / 83. BD*( 1)Al 4 -Cl 7 1.11 0.75 0.026 33. LP ( 2)Cl 8 / 52. RY*( 1)Al 4 3.15 0.84 0.047 33. LP ( 2)Cl 8 / 54. RY*( 3)Al 4 1.07 0.90 0.028 33. LP ( 2)Cl 8 / 69. RY*( 1)Cl 7 0.83 7.62 0.072 33. LP ( 2)Cl 8 / 72. RY*( 4)Cl 7 0.53 2.18 0.031 33. LP ( 2)Cl 8 / 78. BD*( 1)Br 1 -Al 4 3.29 0.33 0.030 33. LP ( 2)Cl 8 / 80. BD*( 1)Br 2 -Al 4 3.35 0.33 0.030 33. LP ( 2)Cl 8 / 83. BD*( 1)Al 4 -Cl 7 7.90 0.45 0.054 34. LP ( 3)Cl 8 / 53. RY*( 2)Al 4 2.05 0.79 0.036 34. LP ( 3)Cl 8 / 55. RY*( 4)Al 4 1.81 0.75 0.034 34. LP ( 3)Cl 8 / 78. BD*( 1)Br 1 -Al 4 6.88 0.33 0.044 34. LP ( 3)Cl 8 / 80. BD*( 1)Br 2 -Al 4 6.81 0.33 0.043 77. BD*( 1)Br 1 -Al 3 / 35. RY*( 1)Br 1 0.94 12.05 0.354 77. BD*( 1)Br 1 -Al 3 / 38. RY*( 4)Br 1 0.72 7.56 0.247 77. BD*( 1)Br 1 -Al 3 / 44. RY*( 2)Al 3 0.94 0.46 0.064 77. BD*( 1)Br 1 -Al 3 / 81. BD*( 1)Al 3 -Cl 5 1.71 0.12 0.037 77. BD*( 1)Br 1 -Al 3 / 82. BD*( 1)Al 3 -Cl 6 1.71 0.12 0.037 78. BD*( 1)Br 1 -Al 4 / 35. RY*( 1)Br 1 0.93 12.05 0.354 78. BD*( 1)Br 1 -Al 4 / 38. RY*( 4)Br 1 0.72 7.56 0.247 78. BD*( 1)Br 1 -Al 4 / 53. RY*( 2)Al 4 0.96 0.46 0.065 78. BD*( 1)Br 1 -Al 4 / 83. BD*( 1)Al 4 -Cl 7 1.69 0.12 0.037 78. BD*( 1)Br 1 -Al 4 / 84. BD*( 1)Al 4 -Cl 8 1.70 0.12 0.037 79. BD*( 1)Br 2 -Al 3 / 39. RY*( 1)Br 2 0.93 12.04 0.353 79. BD*( 1)Br 2 -Al 3 / 42. RY*( 4)Br 2 0.72 7.57 0.246 79. BD*( 1)Br 2 -Al 3 / 44. RY*( 2)Al 3 0.96 0.46 0.065 79. BD*( 1)Br 2 -Al 3 / 81. BD*( 1)Al 3 -Cl 5 1.69 0.12 0.037 79. BD*( 1)Br 2 -Al 3 / 82. BD*( 1)Al 3 -Cl 6 1.69 0.12 0.037 80. BD*( 1)Br 2 -Al 4 / 39. RY*( 1)Br 2 0.94 12.04 0.355 80. BD*( 1)Br 2 -Al 4 / 42. RY*( 4)Br 2 0.72 7.57 0.247 80. BD*( 1)Br 2 -Al 4 / 53. RY*( 2)Al 4 0.94 0.46 0.064 80. BD*( 1)Br 2 -Al 4 / 83. BD*( 1)Al 4 -Cl 7 1.71 0.12 0.037 80. BD*( 1)Br 2 -Al 4 / 84. BD*( 1)Al 4 -Cl 8 1.71 0.12 0.037 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Br 1 -Al 3 1.95993 -0.54311 79(g),80(v),81(g),82(g) 57(v),78(g),83(v),84(v) 52(v) 2. BD ( 1)Br 1 -Al 4 1.95992 -0.54297 80(g),79(v),83(g),84(g) 48(v),77(g),81(v),82(v) 43(v) 3. BD ( 1)Br 2 -Al 3 1.95988 -0.54267 77(g),78(v),82(g),81(g) 57(v),80(g),83(v),84(v) 52(v) 4. BD ( 1)Br 2 -Al 4 1.95997 -0.54319 78(g),77(v),84(g),83(g) 48(v),79(g),81(v),82(v) 43(v) 5. BD ( 1)Al 3 -Cl 5 1.97352 -0.62667 79(g),77(g),82(g) 6. BD ( 1)Al 3 -Cl 6 1.97352 -0.62666 79(g),77(g),81(g) 7. BD ( 1)Al 4 -Cl 7 1.97354 -0.62654 78(g),80(g),84(g) 8. BD ( 1)Al 4 -Cl 8 1.97354 -0.62654 78(g),80(g),83(g) 9. CR ( 1)Al 3 2.00000 -55.51942 10. CR ( 2)Al 3 1.99964 -4.87462 78(v),80(v) 11. CR ( 3)Al 3 1.99994 -2.80877 12. CR ( 4)Al 3 1.99997 -2.80567 13. CR ( 5)Al 3 1.99993 -2.81033 14. CR ( 1)Al 4 2.00000 -55.51941 15. CR ( 2)Al 4 1.99964 -4.87444 79(v),77(v) 16. CR ( 3)Al 4 1.99994 -2.80869 17. CR ( 4)Al 4 1.99997 -2.80559 18. CR ( 5)Al 4 1.99993 -2.81024 19. LP ( 1)Br 1 1.97820 -0.60810 53(v),44(v),35(g),38(g) 20. LP ( 2)Br 1 1.94603 -0.36130 82(v),81(v),84(v),83(v) 45(v),54(v),65(r),61(r) 73(r),69(r) 21. LP ( 1)Br 2 1.97822 -0.60812 44(v),53(v),39(g),42(g) 22. LP ( 2)Br 2 1.94605 -0.36126 84(v),83(v),82(v),81(v) 54(v),45(v),69(r),73(r) 61(r),65(r) 23. LP ( 1)Cl 5 1.97942 -0.63461 45(v),82(v),61(g),47(v) 43(v),64(g) 24. LP ( 2)Cl 5 1.92432 -0.34118 82(v),77(v),79(v),43(v) 45(v),65(r),68(r) 25. LP ( 3)Cl 5 1.91899 -0.34289 79(v),77(v),44(v),46(v) 26. LP ( 1)Cl 6 1.97942 -0.63461 45(v),81(v),65(g),47(v) 43(v),68(g) 27. LP ( 2)Cl 6 1.92432 -0.34118 81(v),77(v),79(v),43(v) 45(v),61(r),64(r) 28. LP ( 3)Cl 6 1.91899 -0.34289 79(v),77(v),44(v),46(v) 29. LP ( 1)Cl 7 1.97943 -0.63452 54(v),84(v),69(g),56(v) 52(v),72(g) 30. LP ( 2)Cl 7 1.92434 -0.34109 84(v),80(v),78(v),52(v) 54(v),73(r),76(r) 31. LP ( 3)Cl 7 1.91903 -0.34279 78(v),80(v),53(v),55(v) 32. LP ( 1)Cl 8 1.97943 -0.63452 54(v),83(v),73(g),56(v) 52(v),76(g) 33. LP ( 2)Cl 8 1.92434 -0.34109 83(v),80(v),78(v),52(v) 54(v),69(r),72(r) 34. LP ( 3)Cl 8 1.91903 -0.34279 78(v),80(v),53(v),55(v) 35. RY*( 1)Br 1 0.00027 12.04353 36. RY*( 2)Br 1 0.00025 0.56298 37. RY*( 3)Br 1 0.00015 0.70239 38. RY*( 4)Br 1 0.00001 7.55071 39. RY*( 1)Br 2 0.00027 12.03436 40. RY*( 2)Br 2 0.00025 0.56296 41. RY*( 3)Br 2 0.00015 0.70246 42. RY*( 4)Br 2 0.00001 7.55947 43. RY*( 1)Al 3 0.02767 0.50306 44. RY*( 2)Al 3 0.02509 0.44897 45. RY*( 3)Al 3 0.02237 0.55782 46. RY*( 4)Al 3 0.00925 0.40857 47. RY*( 5)Al 3 0.00442 0.26547 48. RY*( 6)Al 3 0.00377 0.36119 49. RY*( 7)Al 3 0.00263 0.23855 50. RY*( 8)Al 3 0.00205 0.30814 51. RY*( 9)Al 3 0.00104 0.26905 52. RY*( 1)Al 4 0.02767 0.50304 53. RY*( 2)Al 4 0.02511 0.44903 54. RY*( 3)Al 4 0.02237 0.55802 55. RY*( 4)Al 4 0.00924 0.40862 56. RY*( 5)Al 4 0.00442 0.26545 57. RY*( 6)Al 4 0.00378 0.36174 58. RY*( 7)Al 4 0.00263 0.23870 59. RY*( 8)Al 4 0.00205 0.30768 60. RY*( 9)Al 4 0.00104 0.26924 61. RY*( 1)Cl 5 0.00025 7.28553 62. RY*( 2)Cl 5 0.00012 0.73060 63. RY*( 3)Cl 5 0.00007 0.77367 64. RY*( 4)Cl 5 0.00004 1.83482 65. RY*( 1)Cl 6 0.00025 7.28568 66. RY*( 2)Cl 6 0.00012 0.73060 67. RY*( 3)Cl 6 0.00007 0.77368 68. RY*( 4)Cl 6 0.00004 1.83480 69. RY*( 1)Cl 7 0.00025 7.28314 70. RY*( 2)Cl 7 0.00012 0.73070 71. RY*( 3)Cl 7 0.00007 0.77369 72. RY*( 4)Cl 7 0.00004 1.83723 73. RY*( 1)Cl 8 0.00025 7.28330 74. RY*( 2)Cl 8 0.00012 0.73070 75. RY*( 3)Cl 8 0.00007 0.77370 76. RY*( 4)Cl 8 0.00004 1.83714 77. BD*( 1)Br 1 -Al 3 0.14275 -0.00805 80(v),79(g),78(g),82(g) 81(g),35(g),44(g),38(g) 78. BD*( 1)Br 1 -Al 4 0.14297 -0.00819 79(v),80(g),77(g),84(g) 83(g),35(g),53(g),38(g) 79. BD*( 1)Br 2 -Al 3 0.14307 -0.00847 78(v),77(g),80(g),81(g) 82(g),39(g),44(g),42(g) 80. BD*( 1)Br 2 -Al 4 0.14271 -0.00788 77(v),78(g),79(g),83(g) 84(g),39(g),53(g),42(g) 81. BD*( 1)Al 3 -Cl 5 0.08908 0.11071 82. BD*( 1)Al 3 -Cl 6 0.08908 0.11071 83. BD*( 1)Al 4 -Cl 7 0.08911 0.11072 84. BD*( 1)Al 4 -Cl 8 0.08911 0.11072 ------------------------------- Total Lewis 162.87231 ( 99.3124%) Valence non-Lewis 0.92787 ( 0.5658%) Rydberg non-Lewis 0.19983 ( 0.1218%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-SKCH-135-018|FOpt|RB3LYP|Gen|Al2Br2Cl4|JFG17|02- May-2019|0||# opt freq b3lyp/gen pop=(nbo,full) geom=connectivity gfin put integral=grid=ultrafine pseudo=read||BROMINE BRIDGING FREQ||0,1|Br ,0.0005521227,-0.0050590093,-1.787521999|Br,-0.0006077314,0.0049930541 ,1.7875192962|Al,1.7247392459,0.0000863649,-0.0006630271|Al,-1.7238376 299,0.0000735818,0.0002718309|Cl,2.760541946,-1.8347934649,0.005943579 4|Cl,2.7602051494,1.8351671872,-0.0042416908|Cl,-2.7601128968,-1.83472 68499,0.0038842033|Cl,-2.7599002058,1.834985136,-0.0062111929||Version =EM64W-G09RevD.01|State=1-A|HF=-571.4328234|RMSD=8.234e-009|RMSF=3.775 e-005|Dipole=0.0029471,-0.0001184,-0.0006611|Quadrupole=-4.4873083,-3. 140212,7.6275204,-0.0001575,-0.0130923,0.029729|PG=C01 [X(Al2Br2Cl4)]| |@ ABOVE ALL I AM AN OPTIMIST FOR NUMBER THEORY, AND I HOLD THE HOPE THAT WE MAY NOT BE FAR FROM A TIME WHEN IRREFUTABLE ARITHMETIC WILL CELEBRATE ITS TRIUMPHS IN PHYSICS AND CHEMISTRY. -- HERMANN MINKOWSKI, 1905 Job cpu time: 0 days 0 hours 0 minutes 52.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 02 15:39:50 2019. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq ------------------------------------------------------------------ 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=7,6=2,11=2,14=-4,16=1,17=8,24=10,25=1,30=1,67=1,70=2,71=2,74=-5,75=-5,82=7,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jfg17\2ND YEAR LAB\Project\Complexes\JFG_BROMINE_BRIDGING_INPUT_BONDING_CORRECTED_OPTIMISED2.chk" --------------------- BROMINE BRIDGING FREQ --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Br,0,0.0005521227,-0.0050590093,-1.787521999 Br,0,-0.0006077314,0.0049930541,1.7875192962 Al,0,1.7247392459,0.0000863649,-0.0006630271 Al,0,-1.7238376299,0.0000735818,0.0002718309 Cl,0,2.760541946,-1.8347934649,0.0059435794 Cl,0,2.7602051494,1.8351671872,-0.0042416908 Cl,0,-2.7601128968,-1.8347268499,0.0038842033 Cl,0,-2.7599002058,1.834985136,-0.0062111929 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.4831 calculate D2E/DX2 analytically ! ! R2 R(1,4) 2.4839 calculate D2E/DX2 analytically ! ! R3 R(2,3) 2.4848 calculate D2E/DX2 analytically ! ! R4 R(2,4) 2.4827 calculate D2E/DX2 analytically ! ! R5 R(3,5) 2.1071 calculate D2E/DX2 analytically ! ! R6 R(3,6) 2.1071 calculate D2E/DX2 analytically ! ! R7 R(4,7) 2.1072 calculate D2E/DX2 analytically ! ! R8 R(4,8) 2.1072 calculate D2E/DX2 analytically ! ! A1 A(3,1,4) 87.9429 calculate D2E/DX2 analytically ! ! A2 A(3,2,4) 87.9305 calculate D2E/DX2 analytically ! ! A3 A(1,3,2) 92.0474 calculate D2E/DX2 analytically ! ! A4 A(1,3,5) 109.9863 calculate D2E/DX2 analytically ! ! A5 A(1,3,6) 109.9875 calculate D2E/DX2 analytically ! ! A6 A(2,3,5) 109.9253 calculate D2E/DX2 analytically ! ! A7 A(2,3,6) 109.9209 calculate D2E/DX2 analytically ! ! A8 A(5,3,6) 121.1207 calculate D2E/DX2 analytically ! ! A9 A(1,4,2) 92.0792 calculate D2E/DX2 analytically ! ! A10 A(1,4,7) 109.9279 calculate D2E/DX2 analytically ! ! A11 A(1,4,8) 109.9328 calculate D2E/DX2 analytically ! ! A12 A(2,4,7) 109.9884 calculate D2E/DX2 analytically ! ! A13 A(2,4,8) 109.984 calculate D2E/DX2 analytically ! ! A14 A(7,4,8) 121.0921 calculate D2E/DX2 analytically ! ! D1 D(4,1,3,2) 0.0052 calculate D2E/DX2 analytically ! ! D2 D(4,1,3,5) 112.0833 calculate D2E/DX2 analytically ! ! D3 D(4,1,3,6) -112.0683 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,2) -0.0052 calculate D2E/DX2 analytically ! ! D5 D(3,1,4,7) -112.1534 calculate D2E/DX2 analytically ! ! D6 D(3,1,4,8) 112.1391 calculate D2E/DX2 analytically ! ! D7 D(4,2,3,1) -0.0052 calculate D2E/DX2 analytically ! ! D8 D(4,2,3,5) -112.1378 calculate D2E/DX2 analytically ! ! D9 D(4,2,3,6) 112.1278 calculate D2E/DX2 analytically ! ! D10 D(3,2,4,1) 0.0052 calculate D2E/DX2 analytically ! ! D11 D(3,2,4,7) 112.0994 calculate D2E/DX2 analytically ! ! D12 D(3,2,4,8) -112.0934 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000552 -0.005059 -1.787522 2 35 0 -0.000608 0.004993 1.787519 3 13 0 1.724739 0.000086 -0.000663 4 13 0 -1.723838 0.000074 0.000272 5 17 0 2.760542 -1.834793 0.005944 6 17 0 2.760205 1.835167 -0.004242 7 17 0 -2.760113 -1.834727 0.003884 8 17 0 -2.759900 1.834985 -0.006211 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.575056 0.000000 3 Al 2.483085 2.484843 0.000000 4 Al 2.483899 2.482700 3.448577 0.000000 5 Cl 3.765898 3.766002 2.107063 4.845248 0.000000 6 Cl 3.765927 3.765904 2.107065 4.845021 3.669975 7 Cl 3.765381 3.765739 4.845664 2.107219 5.520655 8 Cl 3.765492 3.765639 4.845501 2.107218 6.628929 6 7 8 6 Cl 0.000000 7 Cl 6.628884 0.000000 8 Cl 5.520106 3.669726 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -0.000043 -0.003859 -1.787429 2 35 0 -0.000284 0.003665 1.787619 3 13 0 1.724603 0.000015 -0.001010 4 13 0 -1.723973 0.000017 0.000811 5 17 0 2.760400 -1.834873 0.004033 6 17 0 2.760076 1.835094 -0.003557 7 17 0 -2.760256 -1.834782 0.003392 8 17 0 -2.760029 1.834937 -0.004108 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5181875 0.2977973 0.2920537 Basis read from chk: "\\icnas3.cc.ic.ac.uk\jfg17\2ND YEAR LAB\Project\Complexes\ JFG_BROMINE_BRIDGING_INPUT_BONDING_CORRECTED_OPTIMISED2.chk" (5D, 7F) Pseudo-potential data read from chk file. AO basis set in the form of general basis input (Overlap normalization): 1 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 2 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 5 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 6 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 7 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 8 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** There are 86 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 176 primitive gaussians, 86 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 328.3423569409 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2208. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 8.48D-03 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jfg17\2ND YEAR LAB\Project\Complexes\JFG_BROMINE_BRIDGING_INPUT_BONDING_CORRECTED_OPTIMISED2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=7325301. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -571.432823354 A.U. after 1 cycles NFock= 1 Conv=0.44D-08 -V/T= 2.1100 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 84 NBasis= 84 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 84 NOA= 34 NOB= 34 NVA= 50 NVB= 50 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2208. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=7283264. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 6.30D-15 3.70D-09 XBig12= 8.90D+01 3.55D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 6.30D-15 3.70D-09 XBig12= 7.91D+00 8.49D-01. 24 vectors produced by pass 2 Test12= 6.30D-15 3.70D-09 XBig12= 4.20D-02 5.84D-02. 24 vectors produced by pass 3 Test12= 6.30D-15 3.70D-09 XBig12= 1.06D-04 3.59D-03. 24 vectors produced by pass 4 Test12= 6.30D-15 3.70D-09 XBig12= 3.24D-07 1.64D-04. 18 vectors produced by pass 5 Test12= 6.30D-15 3.70D-09 XBig12= 3.62D-10 5.82D-06. 5 vectors produced by pass 6 Test12= 6.30D-15 3.70D-09 XBig12= 2.81D-13 1.37D-07. 2 vectors produced by pass 7 Test12= 6.30D-15 3.70D-09 XBig12= 2.23D-16 4.04D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 145 with 27 vectors. Isotropic polarizability for W= 0.000000 96.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -56.16746 -56.16737 -4.25847 -4.25838 -2.81210 Alpha occ. eigenvalues -- -2.81201 -2.81155 -2.81146 -2.80998 -2.80989 Alpha occ. eigenvalues -- -0.86078 -0.84228 -0.83335 -0.83272 -0.83079 Alpha occ. eigenvalues -- -0.83061 -0.49733 -0.48959 -0.43883 -0.42904 Alpha occ. eigenvalues -- -0.42056 -0.40780 -0.40653 -0.38836 -0.37749 Alpha occ. eigenvalues -- -0.37537 -0.36303 -0.36207 -0.35983 -0.35343 Alpha occ. eigenvalues -- -0.35219 -0.34686 -0.34347 -0.34017 Alpha virt. eigenvalues -- -0.07821 -0.07195 -0.03379 0.01393 0.01407 Alpha virt. eigenvalues -- 0.02454 0.02623 0.04416 0.09164 0.11482 Alpha virt. eigenvalues -- 0.14302 0.14548 0.16914 0.17981 0.19299 Alpha virt. eigenvalues -- 0.21626 0.33103 0.36666 0.37957 0.43343 Alpha virt. eigenvalues -- 0.44401 0.44642 0.45158 0.47222 0.48044 Alpha virt. eigenvalues -- 0.48245 0.51755 0.52532 0.56398 0.59031 Alpha virt. eigenvalues -- 0.60480 0.64119 0.68810 0.70573 0.71761 Alpha virt. eigenvalues -- 0.72296 0.72807 0.73476 0.76534 0.77235 Alpha virt. eigenvalues -- 0.79417 0.80561 0.80804 0.90260 7.96996 Alpha virt. eigenvalues -- 8.22300 9.28394 9.31328 19.00903 19.75547 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -56.16746 -56.16737 -4.25847 -4.25838 -2.81210 1 1 Br 1S -0.00006 -0.00006 -0.00005 -0.00005 0.00003 2 2S 0.00018 0.00017 -0.00029 -0.00027 0.00043 3 3PX -0.00003 0.00004 -0.00013 0.00014 -0.00004 4 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 3PZ -0.00005 -0.00005 0.00020 0.00019 -0.00015 6 4PX 0.00029 -0.00031 -0.00033 0.00035 0.00192 7 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 8 4PZ 0.00035 0.00032 -0.00151 -0.00142 0.00207 9 2 Br 1S -0.00006 -0.00006 -0.00005 -0.00005 -0.00003 10 2S 0.00018 0.00017 -0.00029 -0.00027 -0.00043 11 3PX -0.00003 0.00004 -0.00013 0.00014 0.00003 12 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 3PZ 0.00005 0.00005 -0.00020 -0.00019 -0.00015 14 4PX 0.00029 -0.00031 -0.00033 0.00035 -0.00191 15 4PY 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 71 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4PX 0.00000 0.00000 0.00001 0.00000 0.00000 75 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 62 63 64 65 61 6 Cl 1S 0.72345 62 2S 0.43199 0.37468 63 3PX 0.00000 0.00000 0.52061 64 3PY 0.00000 0.00000 0.00000 0.47971 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.53624 66 4PX 0.00000 0.00000 0.31935 0.00000 0.00000 67 4PY 0.00000 0.00000 0.00000 0.26036 0.00000 68 4PZ 0.00000 0.00000 0.00000 0.00000 0.35240 69 7 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00000 0.00000 0.00000 0.00000 71 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 0.00000 0.00000 0.00000 79 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 83 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 67 68 69 70 66 4PX 0.48708 67 4PY 0.00000 0.35506 68 4PZ 0.00000 0.00000 0.57036 69 7 Cl 1S 0.00000 0.00000 0.00000 0.72345 70 2S 0.00000 0.00000 0.00000 0.43199 0.37467 71 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 75 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 77 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00002 78 2S 0.00000 0.00000 0.00000 0.00002 0.00018 79 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PY 0.00000 0.00000 0.00000 0.00000 -0.00008 81 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 4PX 0.00001 0.00000 0.00000 0.00000 0.00000 83 4PY 0.00000 0.00000 0.00000 -0.00009 -0.00107 84 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 71 72 73 74 75 71 3PX 0.52056 72 3PY 0.00000 0.47974 73 3PZ 0.00000 0.00000 0.53623 74 4PX 0.31932 0.00000 0.00000 0.48703 75 4PY 0.00000 0.26044 0.00000 0.00000 0.35524 76 4PZ 0.00000 0.00000 0.35241 0.00000 0.00000 77 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.00009 78 2S 0.00000 -0.00008 0.00000 0.00000 -0.00107 79 3PX 0.00000 0.00000 0.00000 -0.00001 0.00000 80 3PY 0.00000 0.00000 0.00000 0.00000 -0.00062 81 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 4PX -0.00001 0.00000 0.00000 -0.00028 0.00000 83 4PY 0.00000 -0.00062 0.00000 0.00000 -0.00657 84 4PZ 0.00000 0.00000 -0.00003 0.00000 0.00000 76 77 78 79 80 76 4PZ 0.57041 77 8 Cl 1S 0.00000 0.72345 78 2S 0.00000 0.43199 0.37467 79 3PX 0.00000 0.00000 0.00000 0.52057 80 3PY 0.00000 0.00000 0.00000 0.00000 0.47973 81 3PZ -0.00003 0.00000 0.00000 0.00000 0.00000 82 4PX 0.00000 0.00000 0.00000 0.31933 0.00000 83 4PY 0.00000 0.00000 0.00000 0.00000 0.26042 84 4PZ -0.00075 0.00000 0.00000 0.00000 0.00000 81 82 83 84 81 3PZ 0.53623 82 4PX 0.00000 0.48706 83 4PY 0.00000 0.00000 0.35522 84 4PZ 0.35241 0.00000 0.00000 0.57041 Gross orbital populations: 1 1 1 Br 1S 0.48304 2 2S 1.48867 3 3PX 0.88770 4 3PY 1.01386 5 3PZ 0.90898 6 4PX 0.68749 7 4PY 0.91006 8 4PZ 0.73239 9 2 Br 1S 0.48304 10 2S 1.48868 11 3PX 0.88768 12 3PY 1.01384 13 3PZ 0.90892 14 4PX 0.68763 15 4PY 0.91010 16 4PZ 0.73247 17 3 Al 1S 1.99972 18 2S 1.99563 19 2PX 1.98727 20 2PY 1.98815 21 2PZ 1.98717 22 3S 0.85532 23 3PX 0.42536 24 3PY 0.51809 25 3PZ 0.34884 26 4S -0.05144 27 4PX 0.07632 28 4PY 0.02456 29 4PZ 0.06312 30 5D 0 0.04251 31 5D+1 0.07330 32 5D-1 0.04877 33 5D+2 0.08703 34 5D-2 0.09694 35 4 Al 1S 1.99972 36 2S 1.99563 37 2PX 1.98727 38 2PY 1.98815 39 2PZ 1.98717 40 3S 0.85532 41 3PX 0.42548 42 3PY 0.51799 43 3PZ 0.34901 44 4S -0.05153 45 4PX 0.07630 46 4PY 0.02461 47 4PZ 0.06310 48 5D 0 0.04256 49 5D+1 0.07338 50 5D-1 0.04876 51 5D+2 0.08700 52 5D-2 0.09695 53 5 Cl 1S 1.16589 54 2S 0.77380 55 3PX 0.88261 56 3PY 0.82692 57 3PZ 0.90665 58 4PX 0.88569 59 4PY 0.74429 60 4PZ 0.97453 61 6 Cl 1S 1.16589 62 2S 0.77380 63 3PX 0.88263 64 3PY 0.82690 65 3PZ 0.90665 66 4PX 0.88574 67 4PY 0.74425 68 4PZ 0.97453 69 7 Cl 1S 1.16588 70 2S 0.77381 71 3PX 0.88257 72 3PY 0.82694 73 3PZ 0.90664 74 4PX 0.88570 75 4PY 0.74446 76 4PZ 0.97458 77 8 Cl 1S 1.16588 78 2S 0.77381 79 3PX 0.88258 80 3PY 0.82693 81 3PZ 0.90664 82 4PX 0.88573 83 4PY 0.74443 84 4PZ 0.97458 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Br 6.794738 -0.046792 0.212099 0.211641 -0.014870 -0.014869 2 Br -0.046792 6.794987 0.211485 0.212193 -0.014869 -0.014873 3 Al 0.212099 0.211485 11.338604 -0.047282 0.429220 0.429217 4 Al 0.211641 0.212193 -0.047282 11.338596 -0.003338 -0.003337 5 Cl -0.014870 -0.014869 0.429220 -0.003338 6.775371 -0.011149 6 Cl -0.014869 -0.014873 0.429217 -0.003337 -0.011149 6.775382 7 Cl -0.014887 -0.014876 -0.003340 0.429196 0.000006 0.000000 8 Cl -0.014883 -0.014880 -0.003339 0.429194 0.000000 0.000006 7 8 1 Br -0.014887 -0.014883 2 Br -0.014876 -0.014880 3 Al -0.003340 -0.003339 4 Al 0.429196 0.429194 5 Cl 0.000006 0.000000 6 Cl 0.000000 0.000006 7 Cl 6.775650 -0.011163 8 Cl -0.011163 6.775650 Mulliken charges: 1 1 Br -0.112177 2 Br -0.112375 3 Al 0.433335 4 Al 0.433137 5 Cl -0.160371 6 Cl -0.160376 7 Cl -0.160586 8 Cl -0.160585 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br -0.112177 2 Br -0.112375 3 Al 0.433335 4 Al 0.433137 5 Cl -0.160371 6 Cl -0.160376 7 Cl -0.160586 8 Cl -0.160585 APT charges: 1 1 Br -0.671106 2 Br -0.671166 3 Al 1.859725 4 Al 1.859524 5 Cl -0.594196 6 Cl -0.594194 7 Cl -0.594296 8 Cl -0.594292 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Br -0.671106 2 Br -0.671166 3 Al 1.859725 4 Al 1.859524 5 Cl -0.594196 6 Cl -0.594194 7 Cl -0.594296 8 Cl -0.594292 Electronic spatial extent (au): = 1781.2313 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0075 Y= -0.0003 Z= -0.0017 Tot= 0.0077 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.7698 YY= -114.9580 ZZ= -100.4749 XY= -0.0002 XZ= -0.0134 YZ= 0.0297 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.0356 YY= -4.2237 ZZ= 10.2593 XY= -0.0002 XZ= -0.0134 YZ= 0.0297 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0501 YYY= -0.0089 ZZZ= -0.0024 XYY= 0.0137 XXY= 0.0003 XXZ= 0.0010 XZZ= 0.0030 YZZ= -0.0020 YYZ= 0.0020 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2917.4769 YYYY= -1126.7095 ZZZZ= -701.9121 XXXY= 0.0002 XXXZ= -0.0702 YYYX= -0.0016 YYYZ= 0.4098 ZZZX= 0.0047 ZZZY= 0.4367 XXYY= -722.7110 XXZZ= -557.0575 YYZZ= -306.8807 XXYZ= 0.3368 YYXZ= 0.0122 ZZXY= -0.0001 N-N= 3.283423569409D+02 E-N=-1.983470131318D+03 KE= 5.148245657037D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -56.167457 79.224676 2 O -56.167366 79.224726 3 O -4.258467 10.837470 4 O -4.258381 10.837549 5 O -2.812096 9.814382 6 O -2.812010 9.814365 7 O -2.811551 9.805778 8 O -2.811464 9.805839 9 O -2.809978 9.800273 10 O -2.809891 9.800398 11 O -0.860777 0.494245 12 O -0.842280 0.585334 13 O -0.833348 0.557508 14 O -0.832722 0.484757 15 O -0.830786 0.586904 16 O -0.830613 0.588225 17 O -0.497330 0.926886 18 O -0.489594 0.859179 19 O -0.438832 0.706003 20 O -0.429039 0.885746 21 O -0.420565 0.843281 22 O -0.407802 0.878508 23 O -0.406533 0.993313 24 O -0.388363 0.768500 25 O -0.377495 0.679729 26 O -0.375372 0.784769 27 O -0.363032 0.823322 28 O -0.362065 0.803986 29 O -0.359833 0.838218 30 O -0.353432 0.867462 31 O -0.352185 0.857388 32 O -0.346860 0.888119 33 O -0.343472 0.860661 34 O -0.340166 0.884786 35 V -0.078212 1.301506 36 V -0.071946 1.671216 37 V -0.033787 1.020759 38 V 0.013931 0.861594 39 V 0.014070 0.922153 40 V 0.024545 0.748055 41 V 0.026233 1.213711 42 V 0.044158 0.839366 43 V 0.091644 0.912013 44 V 0.114816 0.883772 45 V 0.143016 1.284742 46 V 0.145476 1.062474 47 V 0.169140 1.412006 48 V 0.179812 1.277867 49 V 0.192989 1.330152 50 V 0.216259 0.715621 51 V 0.331031 1.215772 52 V 0.366658 1.262387 53 V 0.379571 1.256894 54 V 0.433428 1.188144 55 V 0.444007 1.234710 56 V 0.446421 1.238706 57 V 0.451576 1.199116 58 V 0.472221 1.362710 59 V 0.480441 1.419919 60 V 0.482445 1.360514 61 V 0.517548 1.214084 62 V 0.525316 1.328934 63 V 0.563983 1.395184 64 V 0.590315 1.327726 65 V 0.604800 1.339071 66 V 0.641194 1.380822 67 V 0.688101 1.608901 68 V 0.705730 1.629462 69 V 0.717611 1.659906 70 V 0.722963 1.723579 71 V 0.728073 1.680617 72 V 0.734764 1.761387 73 V 0.765344 1.857312 74 V 0.772347 1.836124 75 V 0.794174 1.692371 76 V 0.805606 1.740686 77 V 0.808039 1.694501 78 V 0.902604 1.748995 79 V 7.969956 2.870631 80 V 8.223001 2.960051 81 V 9.283940 3.151368 82 V 9.313284 3.222320 83 V 19.009029 4.368446 84 V 19.755471 4.447792 Total kinetic energy from orbitals= 5.148245657037D+02 Exact polarizability: 113.368 0.000 95.976 0.016 -0.029 81.017 Approx polarizability: 135.606 -0.001 132.724 0.041 -0.038 112.614 ******************************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 Analyzing the SCF density Job title: BROMINE BRIDGING FREQ Storage needed: 21588 in NPA, 28558 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Br 1 S Val( 4S) 1.86644 -0.76090 2 Br 1 S Ryd( 5S) 0.00022 18.99816 3 Br 1 px Val( 4p) 1.70593 -0.37556 4 Br 1 px Ryd( 5p) 0.00015 0.70225 5 Br 1 py Val( 4p) 1.94602 -0.36127 6 Br 1 py Ryd( 5p) 0.00026 0.56292 7 Br 1 pz Val( 4p) 1.79024 -0.38262 8 Br 1 pz Ryd( 5p) 0.00020 0.59456 9 Br 2 S Val( 4S) 1.86649 -0.76087 10 Br 2 S Ryd( 5S) 0.00022 18.99773 11 Br 2 px Val( 4p) 1.70597 -0.37551 12 Br 2 px Ryd( 5p) 0.00015 0.70227 13 Br 2 py Val( 4p) 1.94604 -0.36123 14 Br 2 py Ryd( 5p) 0.00026 0.56292 15 Br 2 pz Val( 4p) 1.79021 -0.38256 16 Br 2 pz Ryd( 5p) 0.00020 0.59460 17 Al 3 S Cor( 1S) 2.00000 -55.51942 18 Al 3 S Cor( 2S) 1.99964 -4.87432 19 Al 3 S Val( 3S) 0.66225 -0.23607 20 Al 3 S Ryd( 4S) 0.00163 0.23262 21 Al 3 px Cor( 2p) 1.99993 -2.80876 22 Al 3 px Val( 3p) 0.33964 -0.02500 23 Al 3 px Ryd( 4p) 0.00645 0.22491 24 Al 3 py Cor( 2p) 1.99996 -2.80567 25 Al 3 py Val( 3p) 0.33347 0.05112 26 Al 3 py Ryd( 4p) 0.00929 0.23481 27 Al 3 pz Cor( 2p) 1.99993 -2.81035 28 Al 3 pz Val( 3p) 0.33541 -0.06437 29 Al 3 pz Ryd( 4p) 0.00670 0.17808 30 Al 3 dxy Ryd( 3d) 0.01472 0.60038 31 Al 3 dxz Ryd( 3d) 0.01215 0.52592 32 Al 3 dyz Ryd( 3d) 0.00925 0.40857 33 Al 3 dx2y2 Ryd( 3d) 0.01532 0.48894 34 Al 3 dz2 Ryd( 3d) 0.00584 0.51162 35 Al 4 S Cor( 1S) 2.00000 -55.51941 36 Al 4 S Cor( 2S) 1.99964 -4.87414 37 Al 4 S Val( 3S) 0.66223 -0.23598 38 Al 4 S Ryd( 4S) 0.00163 0.23273 39 Al 4 px Cor( 2p) 1.99993 -2.80867 40 Al 4 px Val( 3p) 0.33969 -0.02488 41 Al 4 px Ryd( 4p) 0.00646 0.22503 42 Al 4 py Cor( 2p) 1.99996 -2.80559 43 Al 4 py Val( 3p) 0.33356 0.05104 44 Al 4 py Ryd( 4p) 0.00929 0.23486 45 Al 4 pz Cor( 2p) 1.99993 -2.81026 46 Al 4 pz Val( 3p) 0.33547 -0.06420 47 Al 4 pz Ryd( 4p) 0.00672 0.17818 48 Al 4 dxy Ryd( 3d) 0.01471 0.60051 49 Al 4 dxz Ryd( 3d) 0.01216 0.52604 50 Al 4 dyz Ryd( 3d) 0.00924 0.40862 51 Al 4 dx2y2 Ryd( 3d) 0.01532 0.48891 52 Al 4 dz2 Ryd( 3d) 0.00585 0.51167 53 Cl 5 S Val( 3S) 1.88693 -0.75762 54 Cl 5 S Ryd( 4S) 0.00036 8.14721 55 Cl 5 px Val( 3p) 1.87598 -0.34830 56 Cl 5 px Ryd( 4p) 0.00025 0.86173 57 Cl 5 py Val( 3p) 1.78613 -0.36468 58 Cl 5 py Ryd( 4p) 0.00060 0.88354 59 Cl 5 pz Val( 3p) 1.91884 -0.34278 60 Cl 5 pz Ryd( 4p) 0.00026 0.73050 61 Cl 6 S Val( 3S) 1.88693 -0.75761 62 Cl 6 S Ryd( 4S) 0.00036 8.14735 63 Cl 6 px Val( 3p) 1.87601 -0.34830 64 Cl 6 px Ryd( 4p) 0.00025 0.86171 65 Cl 6 py Val( 3p) 1.78610 -0.36469 66 Cl 6 py Ryd( 4p) 0.00060 0.88357 67 Cl 6 pz Val( 3p) 1.91885 -0.34278 68 Cl 6 pz Ryd( 4p) 0.00026 0.73050 69 Cl 7 S Val( 3S) 1.88693 -0.75752 70 Cl 7 S Ryd( 4S) 0.00036 8.14709 71 Cl 7 px Val( 3p) 1.87596 -0.34821 72 Cl 7 px Ryd( 4p) 0.00025 0.86181 73 Cl 7 py Val( 3p) 1.78619 -0.36457 74 Cl 7 py Ryd( 4p) 0.00060 0.88361 75 Cl 7 pz Val( 3p) 1.91888 -0.34269 76 Cl 7 pz Ryd( 4p) 0.00026 0.73059 77 Cl 8 S Val( 3S) 1.88693 -0.75752 78 Cl 8 S Ryd( 4S) 0.00036 8.14717 79 Cl 8 px Val( 3p) 1.87598 -0.34821 80 Cl 8 px Ryd( 4p) 0.00025 0.86179 81 Cl 8 py Val( 3p) 1.78617 -0.36457 82 Cl 8 py Ryd( 4p) 0.00060 0.88363 83 Cl 8 pz Val( 3p) 1.91888 -0.34269 84 Cl 8 pz Ryd( 4p) 0.00026 0.73059 [ 96 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Br 1 -0.30947 28.00000 7.30863 0.00083 35.30947 Br 2 -0.30955 28.00000 7.30871 0.00083 35.30955 Al 3 1.24842 9.99947 1.67076 0.08134 11.75158 Al 4 1.24820 9.99947 1.67096 0.08137 11.75180 Cl 5 -0.46936 10.00000 7.46788 0.00148 17.46936 Cl 6 -0.46936 10.00000 7.46788 0.00148 17.46936 Cl 7 -0.46944 10.00000 7.46796 0.00148 17.46944 Cl 8 -0.46944 10.00000 7.46796 0.00148 17.46944 ======================================================================= * Total * 0.00000 115.99894 47.83074 0.17031 164.00000 Natural Population -------------------------------------------------------- Effective Core 96.00000 Core 19.99894 ( 99.9947% of 20) Valence 47.83074 ( 99.6474% of 48) Natural Minimal Basis 163.82969 ( 99.8962% of 164) Natural Rydberg Basis 0.17031 ( 0.1038% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Br 1 [core]4S( 1.87)4p( 5.44) Br 2 [core]4S( 1.87)4p( 5.44) Al 3 [core]3S( 0.66)3p( 1.01)3d( 0.06)4p( 0.02) Al 4 [core]3S( 0.66)3p( 1.01)3d( 0.06)4p( 0.02) Cl 5 [core]3S( 1.89)3p( 5.58) Cl 6 [core]3S( 1.89)3p( 5.58) Cl 7 [core]3S( 1.89)3p( 5.58) Cl 8 [core]3S( 1.89)3p( 5.58) 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) 1.90 162.87231 1.12769 10 8 0 16 0 4 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 96.00000 Core 19.99893 ( 99.995% of 20) Valence Lewis 46.87338 ( 97.653% of 48) ================== ============================ Total Lewis 162.87231 ( 99.312% of 164) ----------------------------------------------------- Valence non-Lewis 0.92787 ( 0.566% of 164) Rydberg non-Lewis 0.19983 ( 0.122% of 164) ================== ============================ Total non-Lewis 1.12769 ( 0.688% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.95993) BD ( 1)Br 1 -Al 3 ( 85.26%) 0.9234*Br 1 s( 18.70%)p 4.35( 81.30%) 0.4324 -0.0028 0.7073 -0.0016 0.0012 0.0000 0.5592 0.0057 ( 14.74%) 0.3839*Al 3 s( 19.94%)p 3.86( 76.95%)d 0.16( 3.11%) 0.0000 -0.0008 0.4461 0.0194 0.0002 -0.5390 -0.0232 0.0000 -0.0015 -0.0001 -0.0002 -0.6891 -0.0593 0.0003 0.1461 0.0004 0.0833 0.0530 2. (1.95992) BD ( 1)Br 1 -Al 4 ( 85.28%) 0.9235*Br 1 s( 18.71%)p 4.35( 81.29%) -0.4325 0.0028 0.7069 -0.0017 -0.0012 0.0000 -0.5596 -0.0056 ( 14.72%) 0.3836*Al 4 s( 19.90%)p 3.87( 76.99%)d 0.16( 3.11%) 0.0000 0.0008 -0.4457 -0.0195 0.0002 -0.5390 -0.0231 0.0000 0.0015 0.0001 0.0002 0.6894 0.0593 0.0003 0.1462 -0.0004 -0.0832 -0.0531 3. (1.95988) BD ( 1)Br 2 -Al 3 ( 85.29%) 0.9235*Br 2 s( 18.68%)p 4.35( 81.32%) 0.4322 -0.0028 0.7072 -0.0017 -0.0011 0.0000 -0.5595 -0.0056 ( 14.71%) 0.3836*Al 3 s( 19.89%)p 3.87( 77.00%)d 0.16( 3.11%) 0.0000 -0.0008 0.4456 0.0196 0.0002 -0.5390 -0.0231 0.0000 0.0014 0.0001 0.0002 0.6895 0.0592 -0.0003 -0.1461 0.0004 0.0831 0.0530 4. (1.95997) BD ( 1)Br 2 -Al 4 ( 85.25%) 0.9233*Br 2 s( 18.72%)p 4.34( 81.28%) -0.4326 0.0029 0.7070 -0.0016 0.0011 0.0000 0.5594 0.0057 ( 14.75%) 0.3840*Al 4 s( 19.94%)p 3.86( 76.94%)d 0.16( 3.11%) 0.0000 0.0008 -0.4462 -0.0193 0.0002 -0.5389 -0.0232 0.0000 -0.0014 -0.0001 -0.0002 -0.6892 -0.0593 -0.0003 -0.1462 -0.0004 -0.0833 -0.0531 5. (1.97352) BD ( 1)Al 3 -Cl 5 ( 17.37%) 0.4168*Al 3 s( 30.04%)p 2.23( 66.89%)d 0.10( 3.08%) 0.0000 0.0000 0.5479 -0.0123 0.0000 0.4304 0.0312 0.0000 -0.6928 -0.0523 0.0000 0.0016 0.0001 -0.1315 0.0003 -0.0006 -0.0889 -0.0747 ( 82.63%) 0.9090*Cl 5 s( 27.72%)p 2.61( 72.28%) 0.5265 0.0083 -0.4291 -0.0077 0.7337 0.0173 -0.0021 0.0000 6. (1.97352) BD ( 1)Al 3 -Cl 6 ( 17.37%) 0.4168*Al 3 s( 30.04%)p 2.23( 66.89%)d 0.10( 3.08%) 0.0000 0.0000 0.5479 -0.0123 0.0000 0.4303 0.0312 0.0000 0.6928 0.0523 0.0000 -0.0012 -0.0001 0.1315 -0.0002 -0.0003 -0.0890 -0.0747 ( 82.63%) 0.9090*Cl 6 s( 27.72%)p 2.61( 72.28%) 0.5265 0.0083 -0.4290 -0.0077 -0.7337 -0.0173 0.0009 0.0000 7. (1.97354) BD ( 1)Al 4 -Cl 7 ( 17.37%) 0.4168*Al 4 s( 30.03%)p 2.23( 66.90%)d 0.10( 3.08%) 0.0000 0.0000 0.5478 -0.0122 0.0000 -0.4305 -0.0313 0.0000 -0.6928 -0.0523 0.0000 0.0012 0.0001 0.1315 -0.0002 -0.0003 -0.0889 -0.0747 ( 82.63%) 0.9090*Cl 7 s( 27.72%)p 2.61( 72.28%) 0.5265 0.0083 0.4293 0.0077 0.7336 0.0173 -0.0010 0.0000 8. (1.97354) BD ( 1)Al 4 -Cl 8 ( 17.37%) 0.4168*Al 4 s( 30.03%)p 2.23( 66.90%)d 0.10( 3.08%) 0.0000 0.0000 0.5478 -0.0122 0.0000 -0.4304 -0.0312 0.0000 0.6928 0.0523 0.0000 -0.0017 -0.0001 -0.1315 0.0003 -0.0006 -0.0889 -0.0747 ( 82.63%) 0.9090*Cl 8 s( 27.72%)p 2.61( 72.28%) 0.5265 0.0083 0.4292 0.0077 -0.7336 -0.0173 0.0020 0.0000 9. (2.00000) CR ( 1)Al 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 10. (1.99964) CR ( 2)Al 3 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0007 0.0000 0.0000 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 11. (1.99994) CR ( 3)Al 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 -1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99997) CR ( 4)Al 3 s( 0.00%)p 1.00(100.00%) 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 13. (1.99993) CR ( 5)Al 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 1.0000 -0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 14. (2.00000) CR ( 1)Al 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 15. (1.99964) CR ( 2)Al 4 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0007 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 16. (1.99994) CR ( 3)Al 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99997) CR ( 4)Al 4 s( 0.00%)p 1.00(100.00%) 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 18. (1.99993) CR ( 5)Al 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 19. (1.97820) LP ( 1)Br 1 s( 62.59%)p 0.60( 37.41%) 0.7911 0.0035 -0.0002 0.0000 -0.0013 0.0000 -0.6116 0.0008 20. (1.94603) LP ( 2)Br 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0021 -0.0022 0.0000 21. (1.97822) LP ( 1)Br 2 s( 62.61%)p 0.60( 37.39%) 0.7912 0.0035 0.0003 0.0000 0.0013 0.0000 0.6115 -0.0008 22. (1.94605) LP ( 2)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0021 -0.0021 0.0000 23. (1.97942) LP ( 1)Cl 5 s( 72.22%)p 0.38( 27.78%) 0.8498 -0.0046 0.2399 0.0016 -0.4693 -0.0031 0.0013 0.0000 24. (1.92432) LP ( 2)Cl 5 s( 0.06%)p99.99( 99.94%) 0.0254 0.0000 0.8707 -0.0058 0.4911 -0.0032 0.0033 0.0000 25. (1.91899) LP ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) -0.0001 0.0000 -0.0041 0.0000 0.0005 0.0000 1.0000 -0.0088 26. (1.97942) LP ( 1)Cl 6 s( 72.22%)p 0.38( 27.78%) 0.8498 -0.0046 0.2398 0.0016 0.4694 0.0031 -0.0007 0.0000 27. (1.92432) LP ( 2)Cl 6 s( 0.06%)p99.99( 99.94%) 0.0254 0.0000 0.8708 -0.0059 -0.4909 0.0032 0.0049 0.0000 28. (1.91899) LP ( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0037 0.0000 0.0034 0.0000 0.9999 -0.0088 29. (1.97943) LP ( 1)Cl 7 s( 72.22%)p 0.38( 27.78%) 0.8498 -0.0046 -0.2400 -0.0016 -0.4693 -0.0031 0.0007 0.0000 30. (1.92434) LP ( 2)Cl 7 s( 0.06%)p99.99( 99.94%) 0.0254 0.0000 -0.8706 0.0058 0.4913 -0.0032 -0.0038 0.0000 31. (1.91903) LP ( 3)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0027 0.0000 0.0029 0.0000 1.0000 -0.0088 32. (1.97943) LP ( 1)Cl 8 s( 72.22%)p 0.38( 27.78%) 0.8498 -0.0046 -0.2399 -0.0016 0.4693 0.0031 -0.0012 0.0000 33. (1.92434) LP ( 2)Cl 8 s( 0.06%)p99.99( 99.94%) 0.0254 0.0000 -0.8707 0.0058 -0.4912 0.0032 -0.0025 0.0000 34. (1.91903) LP ( 3)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0001 0.0000 -0.0033 0.0000 0.0009 0.0000 1.0000 -0.0088 35. (0.00027) RY*( 1)Br 1 s( 55.68%)p 0.80( 44.32%) -0.0039 0.7462 0.0000 -0.0001 0.0000 0.0029 0.0001 0.6657 36. (0.00025) RY*( 2)Br 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0012 0.0000 0.0000 -0.0021 -1.0000 0.0000 0.0030 37. (0.00015) RY*( 3)Br 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0010 0.0023 1.0000 0.0000 0.0000 0.0000 -0.0011 38. (0.00001) RY*( 4)Br 1 s( 44.32%)p 1.26( 55.68%) 39. (0.00027) RY*( 1)Br 2 s( 55.63%)p 0.80( 44.37%) -0.0039 0.7459 0.0001 0.0006 0.0000 -0.0017 -0.0001 -0.6661 40. (0.00025) RY*( 2)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0003 0.0000 -0.0001 0.0021 1.0000 0.0000 -0.0023 41. (0.00015) RY*( 3)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0019 -0.0023 -1.0000 0.0000 -0.0001 0.0000 0.0012 42. (0.00001) RY*( 4)Br 2 s( 44.36%)p 1.25( 55.64%) 43. (0.02767) RY*( 1)Al 3 s( 0.14%)p99.99( 25.27%)d99.99( 74.58%) 0.0000 0.0000 0.0374 0.0047 0.0000 0.2055 -0.4588 0.0000 0.0000 -0.0001 0.0000 0.0024 -0.0054 0.0001 0.0083 0.0028 0.8086 0.3032 44. (0.02509) RY*( 2)Al 3 s( 0.00%)p 1.00( 30.24%)d 2.31( 69.76%) 0.0000 0.0000 0.0005 0.0006 0.0000 0.0021 -0.0044 0.0000 -0.0004 0.0010 0.0000 -0.2204 0.5038 -0.0019 -0.8351 0.0000 0.0084 0.0030 45. (0.02237) RY*( 3)Al 3 s( 0.00%)p 1.00( 36.13%)d 1.77( 63.87%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.1946 0.5687 0.0000 0.0004 -0.0011 0.7992 -0.0018 0.0014 -0.0001 0.0000 46. (0.00925) RY*( 4)Al 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 0.0001 -0.0006 0.0000 0.0000 0.0000 -0.0013 -0.0001 1.0000 -0.0021 -0.0036 47. (0.00442) RY*( 5)Al 3 s( 0.00%)p 1.00( 67.33%)d 0.49( 32.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0466 0.8192 0.0000 -0.0001 -0.0017 -0.5716 0.0012 -0.0002 0.0001 -0.0001 48. (0.00377) RY*( 6)Al 3 s( 9.83%)p 2.10( 20.68%)d 7.07( 69.48%) 0.0000 0.0000 0.0159 0.3132 0.0000 0.0293 -0.4538 0.0000 0.0000 0.0000 0.0000 -0.0002 -0.0037 -0.0001 -0.0022 0.0013 -0.5137 0.6565 49. (0.00263) RY*( 7)Al 3 s( 0.00%)p 1.00( 74.02%)d 0.35( 25.98%) 0.0000 0.0000 0.0001 0.0016 0.0000 0.0004 0.0006 0.0000 0.0001 0.0017 0.0000 0.0341 0.8597 0.0011 0.5097 0.0001 -0.0013 0.0052 50. (0.00205) RY*( 8)Al 3 s( 4.36%)p11.16( 48.63%)d10.79( 47.02%) 0.0000 0.0000 -0.0182 0.2080 0.0000 -0.0634 -0.6944 0.0000 0.0000 -0.0001 0.0000 0.0002 0.0030 0.0000 0.0017 -0.0027 -0.1254 -0.6741 51. (0.00104) RY*( 9)Al 3 s( 85.76%)p 0.12( 9.97%)d 0.05( 4.27%) 0.0000 0.0000 -0.0057 0.9261 0.0000 0.0373 0.3135 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.0012 0.0000 0.0000 0.0002 0.1920 -0.0764 52. (0.02767) RY*( 1)Al 4 s( 0.14%)p99.99( 25.30%)d99.99( 74.56%) 0.0000 0.0000 0.0374 0.0042 0.0000 -0.2055 0.4591 0.0000 0.0000 -0.0001 0.0000 -0.0019 0.0044 0.0000 0.0066 0.0028 0.8084 0.3034 53. (0.02511) RY*( 2)Al 4 s( 0.00%)p 1.00( 30.27%)d 2.30( 69.73%) 0.0000 0.0000 0.0004 0.0003 0.0000 -0.0017 0.0036 0.0000 0.0004 -0.0009 0.0000 0.2204 -0.5041 -0.0020 -0.8350 0.0001 0.0068 0.0023 54. (0.02237) RY*( 3)Al 4 s( 0.00%)p 1.00( 36.11%)d 1.77( 63.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.1946 -0.5685 0.0000 -0.0003 0.0010 0.7993 -0.0019 0.0013 0.0000 0.0000 55. (0.00924) RY*( 4)Al 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 -0.0001 0.0004 0.0000 0.0000 0.0000 -0.0013 0.0001 1.0000 -0.0021 -0.0036 56. (0.00442) RY*( 5)Al 4 s( 0.00%)p 1.00( 67.35%)d 0.48( 32.65%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0466 0.8193 0.0000 -0.0001 -0.0016 0.5714 -0.0013 0.0004 0.0001 -0.0001 57. (0.00378) RY*( 6)Al 4 s( 9.76%)p 2.11( 20.58%)d 7.14( 69.66%) 0.0000 0.0000 0.0160 0.3120 0.0000 -0.0294 0.4527 0.0000 0.0000 0.0001 0.0000 0.0002 0.0031 0.0001 -0.0021 0.0013 -0.5138 0.6577 58. (0.00263) RY*( 7)Al 4 s( 0.00%)p 1.00( 74.00%)d 0.35( 26.00%) 0.0000 0.0000 0.0001 0.0012 0.0000 -0.0004 -0.0010 0.0000 -0.0001 -0.0017 0.0000 -0.0342 -0.8595 0.0011 0.5099 0.0000 -0.0010 0.0049 59. (0.00205) RY*( 8)Al 4 s( 4.45%)p10.93( 48.66%)d10.54( 46.89%) 0.0000 0.0000 -0.0181 0.2102 0.0000 0.0633 0.6947 0.0000 0.0000 -0.0001 0.0000 -0.0002 -0.0031 0.0000 0.0019 -0.0026 -0.1260 -0.6731 60. (0.00104) RY*( 9)Al 4 s( 85.74%)p 0.12( 10.01%)d 0.05( 4.25%) 0.0000 0.0000 -0.0057 0.9260 0.0000 -0.0375 -0.3141 0.0000 0.0000 0.0000 0.0000 0.0001 0.0010 0.0000 -0.0001 0.0002 0.1923 -0.0744 61. (0.00025) RY*( 1)Cl 5 s( 70.94%)p 0.41( 29.06%) 0.0031 0.8422 0.0005 0.3982 0.0014 -0.3634 0.0000 0.0005 62. (0.00012) RY*( 2)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0005 0.0000 -0.0005 0.0000 0.0019 0.0088 1.0000 63. (0.00007) RY*( 3)Cl 5 s( 0.41%)p99.99( 99.59%) 64. (0.00004) RY*( 4)Cl 5 s( 28.65%)p 2.49( 71.35%) 65. (0.00025) RY*( 1)Cl 6 s( 70.94%)p 0.41( 29.06%) 0.0031 0.8422 0.0005 0.3981 -0.0014 0.3635 0.0000 -0.0011 66. (0.00012) RY*( 2)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0005 0.0000 -0.0005 0.0000 0.0023 0.0088 1.0000 67. (0.00007) RY*( 3)Cl 6 s( 0.41%)p99.99( 99.59%) 68. (0.00004) RY*( 4)Cl 6 s( 28.65%)p 2.49( 71.35%) 69. (0.00025) RY*( 1)Cl 7 s( 70.90%)p 0.41( 29.10%) 0.0031 0.8420 -0.0005 -0.3987 0.0014 -0.3633 0.0000 0.0013 70. (0.00012) RY*( 2)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0006 0.0000 0.0003 0.0000 -0.0023 -0.0088 -1.0000 71. (0.00007) RY*( 3)Cl 7 s( 0.41%)p99.99( 99.59%) 72. (0.00004) RY*( 4)Cl 7 s( 28.68%)p 2.49( 71.32%) 73. (0.00025) RY*( 1)Cl 8 s( 70.90%)p 0.41( 29.10%) 0.0031 0.8420 -0.0005 -0.3986 -0.0014 0.3634 0.0000 -0.0003 74. (0.00012) RY*( 2)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0006 0.0000 0.0003 0.0000 -0.0019 -0.0088 -1.0000 75. (0.00007) RY*( 3)Cl 8 s( 0.41%)p99.99( 99.59%) 76. (0.00004) RY*( 4)Cl 8 s( 28.68%)p 2.49( 71.32%) 77. (0.14275) BD*( 1)Br 1 -Al 3 ( 14.74%) 0.3839*Br 1 s( 18.70%)p 4.35( 81.30%) -0.4324 0.0028 -0.7073 0.0016 -0.0012 0.0000 -0.5592 -0.0057 ( 85.26%) -0.9234*Al 3 s( 19.94%)p 3.86( 76.95%)d 0.16( 3.11%) 0.0000 0.0008 -0.4461 -0.0194 -0.0002 0.5390 0.0232 0.0000 0.0015 0.0001 0.0002 0.6891 0.0593 -0.0003 -0.1461 -0.0004 -0.0833 -0.0530 78. (0.14297) BD*( 1)Br 1 -Al 4 ( 14.72%) 0.3836*Br 1 s( 18.71%)p 4.35( 81.29%) 0.4325 -0.0028 -0.7069 0.0017 0.0012 0.0000 0.5596 0.0056 ( 85.28%) -0.9235*Al 4 s( 19.90%)p 3.87( 76.99%)d 0.16( 3.11%) 0.0000 -0.0008 0.4457 0.0195 -0.0002 0.5390 0.0231 0.0000 -0.0015 -0.0001 -0.0002 -0.6894 -0.0593 -0.0003 -0.1462 0.0004 0.0832 0.0531 79. (0.14307) BD*( 1)Br 2 -Al 3 ( 14.71%) 0.3836*Br 2 s( 18.68%)p 4.35( 81.32%) -0.4322 0.0028 -0.7072 0.0017 0.0011 0.0000 0.5595 0.0056 ( 85.29%) -0.9235*Al 3 s( 19.89%)p 3.87( 77.00%)d 0.16( 3.11%) 0.0000 0.0008 -0.4456 -0.0196 -0.0002 0.5390 0.0231 0.0000 -0.0014 -0.0001 -0.0002 -0.6895 -0.0592 0.0003 0.1461 -0.0004 -0.0831 -0.0530 80. (0.14271) BD*( 1)Br 2 -Al 4 ( 14.75%) 0.3840*Br 2 s( 18.72%)p 4.34( 81.28%) 0.4326 -0.0029 -0.7070 0.0016 -0.0011 0.0000 -0.5594 -0.0057 ( 85.25%) -0.9233*Al 4 s( 19.94%)p 3.86( 76.94%)d 0.16( 3.11%) 0.0000 -0.0008 0.4462 0.0193 -0.0002 0.5389 0.0232 0.0000 0.0014 0.0001 0.0002 0.6892 0.0593 0.0003 0.1462 0.0004 0.0833 0.0531 81. (0.08908) BD*( 1)Al 3 -Cl 5 ( 82.63%) 0.9090*Al 3 s( 30.04%)p 2.23( 66.89%)d 0.10( 3.08%) 0.0000 0.0000 0.5479 -0.0123 0.0000 0.4304 0.0312 0.0000 -0.6928 -0.0523 0.0000 0.0016 0.0001 -0.1315 0.0003 -0.0006 -0.0889 -0.0747 ( 17.37%) -0.4168*Cl 5 s( 27.72%)p 2.61( 72.28%) 0.5265 0.0083 -0.4291 -0.0077 0.7337 0.0173 -0.0021 0.0000 82. (0.08908) BD*( 1)Al 3 -Cl 6 ( 82.63%) 0.9090*Al 3 s( 30.04%)p 2.23( 66.89%)d 0.10( 3.08%) 0.0000 0.0000 0.5479 -0.0123 0.0000 0.4303 0.0312 0.0000 0.6928 0.0523 0.0000 -0.0012 -0.0001 0.1315 -0.0002 -0.0003 -0.0890 -0.0747 ( 17.37%) -0.4168*Cl 6 s( 27.72%)p 2.61( 72.28%) 0.5265 0.0083 -0.4290 -0.0077 -0.7337 -0.0173 0.0009 0.0000 83. (0.08911) BD*( 1)Al 4 -Cl 7 ( 82.63%) 0.9090*Al 4 s( 30.03%)p 2.23( 66.90%)d 0.10( 3.08%) 0.0000 0.0000 0.5478 -0.0122 0.0000 -0.4305 -0.0313 0.0000 -0.6928 -0.0523 0.0000 0.0012 0.0001 0.1315 -0.0002 -0.0003 -0.0889 -0.0747 ( 17.37%) -0.4168*Cl 7 s( 27.72%)p 2.61( 72.28%) 0.5265 0.0083 0.4293 0.0077 0.7336 0.0173 -0.0010 0.0000 84. (0.08911) BD*( 1)Al 4 -Cl 8 ( 82.63%) 0.9090*Al 4 s( 30.03%)p 2.23( 66.90%)d 0.10( 3.08%) 0.0000 0.0000 0.5478 -0.0122 0.0000 -0.4304 -0.0312 0.0000 0.6928 0.0523 0.0000 -0.0017 -0.0001 -0.1315 0.0003 -0.0006 -0.0889 -0.0747 ( 17.37%) -0.4168*Cl 8 s( 27.72%)p 2.61( 72.28%) 0.5265 0.0083 0.4292 0.0077 -0.7336 -0.0173 0.0020 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Br 1 -Al 3 44.0 0.1 51.3 0.1 7.3 143.1 180.2 7.1 2. BD ( 1)Br 1 -Al 4 44.0 179.9 51.3 179.9 7.3 143.1 359.8 7.1 3. BD ( 1)Br 2 -Al 3 136.0 359.9 128.7 359.9 7.3 36.9 179.8 7.1 4. BD ( 1)Br 2 -Al 4 136.0 180.1 128.7 180.1 7.3 36.9 0.2 7.1 5. BD ( 1)Al 3 -Cl 5 89.9 299.4 89.9 301.8 2.3 -- -- -- 6. BD ( 1)Al 3 -Cl 6 90.1 60.6 90.1 58.2 2.3 -- -- -- 7. BD ( 1)Al 4 -Cl 7 89.9 240.5 89.9 238.2 2.3 -- -- -- 8. BD ( 1)Al 4 -Cl 8 90.1 119.5 90.1 121.8 2.3 -- -- -- 19. LP ( 1)Br 1 -- -- 179.9 262.1 -- -- -- -- 20. LP ( 2)Br 1 -- -- 90.1 90.0 -- -- -- -- 21. LP ( 1)Br 2 -- -- 0.1 76.0 -- -- -- -- 22. LP ( 2)Br 2 -- -- 90.1 90.0 -- -- -- -- 23. LP ( 1)Cl 5 -- -- 89.9 297.1 -- -- -- -- 24. LP ( 2)Cl 5 -- -- 89.8 29.4 -- -- -- -- 25. LP ( 3)Cl 5 -- -- 0.2 172.6 -- -- -- -- 26. LP ( 1)Cl 6 -- -- 90.1 62.9 -- -- -- -- 27. LP ( 2)Cl 6 -- -- 89.7 330.6 -- -- -- -- 28. LP ( 3)Cl 6 -- -- 0.3 137.4 -- -- -- -- 29. LP ( 1)Cl 7 -- -- 89.9 242.9 -- -- -- -- 30. LP ( 2)Cl 7 -- -- 90.2 150.6 -- -- -- -- 31. LP ( 3)Cl 7 -- -- 0.2 133.1 -- -- -- -- 32. LP ( 1)Cl 8 -- -- 90.1 117.1 -- -- -- -- 33. LP ( 2)Cl 8 -- -- 90.1 209.4 -- -- -- -- 34. LP ( 3)Cl 8 -- -- 0.2 165.4 -- -- -- -- 77. BD*( 1)Br 1 -Al 3 44.0 0.1 51.3 0.1 7.3 143.1 180.2 7.1 78. BD*( 1)Br 1 -Al 4 44.0 179.9 51.3 179.9 7.3 143.1 359.8 7.1 79. BD*( 1)Br 2 -Al 3 136.0 359.9 128.7 359.9 7.3 36.9 179.8 7.1 80. BD*( 1)Br 2 -Al 4 136.0 180.1 128.7 180.1 7.3 36.9 0.2 7.1 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)Br 1 -Al 3 / 52. RY*( 1)Al 4 0.60 1.05 0.022 1. BD ( 1)Br 1 -Al 3 / 57. RY*( 6)Al 4 0.71 0.90 0.023 1. BD ( 1)Br 1 -Al 3 / 78. BD*( 1)Br 1 -Al 4 0.67 0.53 0.017 1. BD ( 1)Br 1 -Al 3 / 79. BD*( 1)Br 2 -Al 3 3.10 0.53 0.037 1. BD ( 1)Br 1 -Al 3 / 80. BD*( 1)Br 2 -Al 4 2.17 0.54 0.031 1. BD ( 1)Br 1 -Al 3 / 81. BD*( 1)Al 3 -Cl 5 1.99 0.65 0.033 1. BD ( 1)Br 1 -Al 3 / 82. BD*( 1)Al 3 -Cl 6 1.99 0.65 0.033 1. BD ( 1)Br 1 -Al 3 / 83. BD*( 1)Al 4 -Cl 7 0.68 0.65 0.019 1. BD ( 1)Br 1 -Al 3 / 84. BD*( 1)Al 4 -Cl 8 0.68 0.65 0.019 2. BD ( 1)Br 1 -Al 4 / 43. RY*( 1)Al 3 0.62 1.05 0.023 2. BD ( 1)Br 1 -Al 4 / 48. RY*( 6)Al 3 0.72 0.90 0.023 2. BD ( 1)Br 1 -Al 4 / 77. BD*( 1)Br 1 -Al 3 0.67 0.53 0.017 2. BD ( 1)Br 1 -Al 4 / 79. BD*( 1)Br 2 -Al 3 2.18 0.53 0.031 2. BD ( 1)Br 1 -Al 4 / 80. BD*( 1)Br 2 -Al 4 3.09 0.54 0.037 2. BD ( 1)Br 1 -Al 4 / 81. BD*( 1)Al 3 -Cl 5 0.68 0.65 0.019 2. BD ( 1)Br 1 -Al 4 / 82. BD*( 1)Al 3 -Cl 6 0.68 0.65 0.019 2. BD ( 1)Br 1 -Al 4 / 83. BD*( 1)Al 4 -Cl 7 1.98 0.65 0.033 2. BD ( 1)Br 1 -Al 4 / 84. BD*( 1)Al 4 -Cl 8 1.98 0.65 0.033 3. BD ( 1)Br 2 -Al 3 / 52. RY*( 1)Al 4 0.61 1.05 0.023 3. BD ( 1)Br 2 -Al 3 / 57. RY*( 6)Al 4 0.72 0.90 0.023 3. BD ( 1)Br 2 -Al 3 / 77. BD*( 1)Br 1 -Al 3 3.09 0.53 0.037 3. BD ( 1)Br 2 -Al 3 / 78. BD*( 1)Br 1 -Al 4 2.18 0.53 0.031 3. BD ( 1)Br 2 -Al 3 / 80. BD*( 1)Br 2 -Al 4 0.67 0.53 0.017 3. BD ( 1)Br 2 -Al 3 / 81. BD*( 1)Al 3 -Cl 5 1.98 0.65 0.033 3. BD ( 1)Br 2 -Al 3 / 82. BD*( 1)Al 3 -Cl 6 1.98 0.65 0.033 3. BD ( 1)Br 2 -Al 3 / 83. BD*( 1)Al 4 -Cl 7 0.68 0.65 0.019 3. BD ( 1)Br 2 -Al 3 / 84. BD*( 1)Al 4 -Cl 8 0.68 0.65 0.019 4. BD ( 1)Br 2 -Al 4 / 43. RY*( 1)Al 3 0.60 1.05 0.022 4. BD ( 1)Br 2 -Al 4 / 48. RY*( 6)Al 3 0.71 0.90 0.023 4. BD ( 1)Br 2 -Al 4 / 77. BD*( 1)Br 1 -Al 3 2.16 0.54 0.031 4. BD ( 1)Br 2 -Al 4 / 78. BD*( 1)Br 1 -Al 4 3.10 0.53 0.037 4. BD ( 1)Br 2 -Al 4 / 79. BD*( 1)Br 2 -Al 3 0.67 0.53 0.017 4. BD ( 1)Br 2 -Al 4 / 81. BD*( 1)Al 3 -Cl 5 0.68 0.65 0.019 4. BD ( 1)Br 2 -Al 4 / 82. BD*( 1)Al 3 -Cl 6 0.68 0.65 0.019 4. BD ( 1)Br 2 -Al 4 / 83. BD*( 1)Al 4 -Cl 7 1.98 0.65 0.033 4. BD ( 1)Br 2 -Al 4 / 84. BD*( 1)Al 4 -Cl 8 1.99 0.65 0.033 5. BD ( 1)Al 3 -Cl 5 / 77. BD*( 1)Br 1 -Al 3 2.31 0.62 0.035 5. BD ( 1)Al 3 -Cl 5 / 79. BD*( 1)Br 2 -Al 3 2.31 0.62 0.035 5. BD ( 1)Al 3 -Cl 5 / 82. BD*( 1)Al 3 -Cl 6 1.91 0.74 0.034 6. BD ( 1)Al 3 -Cl 6 / 77. BD*( 1)Br 1 -Al 3 2.31 0.62 0.035 6. BD ( 1)Al 3 -Cl 6 / 79. BD*( 1)Br 2 -Al 3 2.31 0.62 0.035 6. BD ( 1)Al 3 -Cl 6 / 81. BD*( 1)Al 3 -Cl 5 1.91 0.74 0.034 7. BD ( 1)Al 4 -Cl 7 / 78. BD*( 1)Br 1 -Al 4 2.31 0.62 0.035 7. BD ( 1)Al 4 -Cl 7 / 80. BD*( 1)Br 2 -Al 4 2.30 0.62 0.035 7. BD ( 1)Al 4 -Cl 7 / 84. BD*( 1)Al 4 -Cl 8 1.91 0.74 0.034 8. BD ( 1)Al 4 -Cl 8 / 78. BD*( 1)Br 1 -Al 4 2.31 0.62 0.035 8. BD ( 1)Al 4 -Cl 8 / 80. BD*( 1)Br 2 -Al 4 2.30 0.62 0.035 8. BD ( 1)Al 4 -Cl 8 / 83. BD*( 1)Al 4 -Cl 7 1.91 0.74 0.034 10. CR ( 2)Al 3 / 78. BD*( 1)Br 1 -Al 4 0.65 4.87 0.052 10. CR ( 2)Al 3 / 80. BD*( 1)Br 2 -Al 4 0.64 4.87 0.052 15. CR ( 2)Al 4 / 77. BD*( 1)Br 1 -Al 3 0.65 4.87 0.052 15. CR ( 2)Al 4 / 79. BD*( 1)Br 2 -Al 3 0.65 4.87 0.052 19. LP ( 1)Br 1 / 35. RY*( 1)Br 1 1.01 12.65 0.102 19. LP ( 1)Br 1 / 38. RY*( 4)Br 1 0.93 8.16 0.078 19. LP ( 1)Br 1 / 44. RY*( 2)Al 3 1.56 1.06 0.036 19. LP ( 1)Br 1 / 53. RY*( 2)Al 4 1.59 1.06 0.037 20. LP ( 2)Br 1 / 45. RY*( 3)Al 3 0.99 0.92 0.027 20. LP ( 2)Br 1 / 54. RY*( 3)Al 4 0.98 0.92 0.027 20. LP ( 2)Br 1 / 61. RY*( 1)Cl 5 0.59 7.65 0.061 20. LP ( 2)Br 1 / 65. RY*( 1)Cl 6 0.59 7.65 0.061 20. LP ( 2)Br 1 / 69. RY*( 1)Cl 7 0.59 7.64 0.061 20. LP ( 2)Br 1 / 73. RY*( 1)Cl 8 0.59 7.64 0.061 20. LP ( 2)Br 1 / 81. BD*( 1)Al 3 -Cl 5 3.53 0.47 0.037 20. LP ( 2)Br 1 / 82. BD*( 1)Al 3 -Cl 6 3.53 0.47 0.037 20. LP ( 2)Br 1 / 83. BD*( 1)Al 4 -Cl 7 3.52 0.47 0.037 20. LP ( 2)Br 1 / 84. BD*( 1)Al 4 -Cl 8 3.52 0.47 0.037 21. LP ( 1)Br 2 / 39. RY*( 1)Br 2 1.01 12.64 0.102 21. LP ( 1)Br 2 / 42. RY*( 4)Br 2 0.93 8.17 0.078 21. LP ( 1)Br 2 / 44. RY*( 2)Al 3 1.59 1.06 0.037 21. LP ( 1)Br 2 / 53. RY*( 2)Al 4 1.56 1.06 0.036 22. LP ( 2)Br 2 / 45. RY*( 3)Al 3 0.98 0.92 0.027 22. LP ( 2)Br 2 / 54. RY*( 3)Al 4 0.99 0.92 0.027 22. LP ( 2)Br 2 / 61. RY*( 1)Cl 5 0.59 7.65 0.061 22. LP ( 2)Br 2 / 65. RY*( 1)Cl 6 0.59 7.65 0.061 22. LP ( 2)Br 2 / 69. RY*( 1)Cl 7 0.59 7.64 0.061 22. LP ( 2)Br 2 / 73. RY*( 1)Cl 8 0.59 7.64 0.061 22. LP ( 2)Br 2 / 81. BD*( 1)Al 3 -Cl 5 3.51 0.47 0.037 22. LP ( 2)Br 2 / 82. BD*( 1)Al 3 -Cl 6 3.52 0.47 0.037 22. LP ( 2)Br 2 / 83. BD*( 1)Al 4 -Cl 7 3.53 0.47 0.037 22. LP ( 2)Br 2 / 84. BD*( 1)Al 4 -Cl 8 3.54 0.47 0.037 23. LP ( 1)Cl 5 / 43. RY*( 1)Al 3 0.55 1.14 0.022 23. LP ( 1)Cl 5 / 45. RY*( 3)Al 3 2.03 1.19 0.044 23. LP ( 1)Cl 5 / 47. RY*( 5)Al 3 0.59 0.90 0.021 23. LP ( 1)Cl 5 / 61. RY*( 1)Cl 5 0.84 7.92 0.073 23. LP ( 1)Cl 5 / 64. RY*( 4)Cl 5 0.52 2.47 0.032 23. LP ( 1)Cl 5 / 82. BD*( 1)Al 3 -Cl 6 1.11 0.75 0.026 24. LP ( 2)Cl 5 / 43. RY*( 1)Al 3 3.15 0.84 0.047 24. LP ( 2)Cl 5 / 45. RY*( 3)Al 3 1.07 0.90 0.028 24. LP ( 2)Cl 5 / 65. RY*( 1)Cl 6 0.83 7.63 0.072 24. LP ( 2)Cl 5 / 68. RY*( 4)Cl 6 0.53 2.18 0.031 24. LP ( 2)Cl 5 / 77. BD*( 1)Br 1 -Al 3 3.36 0.33 0.030 24. LP ( 2)Cl 5 / 79. BD*( 1)Br 2 -Al 3 3.28 0.33 0.030 24. LP ( 2)Cl 5 / 82. BD*( 1)Al 3 -Cl 6 7.90 0.45 0.054 25. LP ( 3)Cl 5 / 44. RY*( 2)Al 3 2.05 0.79 0.036 25. LP ( 3)Cl 5 / 46. RY*( 4)Al 3 1.81 0.75 0.034 25. LP ( 3)Cl 5 / 77. BD*( 1)Br 1 -Al 3 6.80 0.33 0.043 25. LP ( 3)Cl 5 / 79. BD*( 1)Br 2 -Al 3 6.90 0.33 0.044 26. LP ( 1)Cl 6 / 43. RY*( 1)Al 3 0.55 1.14 0.022 26. LP ( 1)Cl 6 / 45. RY*( 3)Al 3 2.03 1.19 0.044 26. LP ( 1)Cl 6 / 47. RY*( 5)Al 3 0.59 0.90 0.021 26. LP ( 1)Cl 6 / 65. RY*( 1)Cl 6 0.84 7.92 0.073 26. LP ( 1)Cl 6 / 68. RY*( 4)Cl 6 0.52 2.47 0.032 26. LP ( 1)Cl 6 / 81. BD*( 1)Al 3 -Cl 5 1.11 0.75 0.026 27. LP ( 2)Cl 6 / 43. RY*( 1)Al 3 3.15 0.84 0.047 27. LP ( 2)Cl 6 / 45. RY*( 3)Al 3 1.07 0.90 0.028 27. LP ( 2)Cl 6 / 61. RY*( 1)Cl 5 0.83 7.63 0.072 27. LP ( 2)Cl 6 / 64. RY*( 4)Cl 5 0.53 2.18 0.031 27. LP ( 2)Cl 6 / 77. BD*( 1)Br 1 -Al 3 3.36 0.33 0.030 27. LP ( 2)Cl 6 / 79. BD*( 1)Br 2 -Al 3 3.28 0.33 0.030 27. LP ( 2)Cl 6 / 81. BD*( 1)Al 3 -Cl 5 7.90 0.45 0.054 28. LP ( 3)Cl 6 / 44. RY*( 2)Al 3 2.05 0.79 0.036 28. LP ( 3)Cl 6 / 46. RY*( 4)Al 3 1.81 0.75 0.034 28. LP ( 3)Cl 6 / 77. BD*( 1)Br 1 -Al 3 6.80 0.33 0.043 28. LP ( 3)Cl 6 / 79. BD*( 1)Br 2 -Al 3 6.89 0.33 0.044 29. LP ( 1)Cl 7 / 52. RY*( 1)Al 4 0.55 1.14 0.022 29. LP ( 1)Cl 7 / 54. RY*( 3)Al 4 2.03 1.19 0.044 29. LP ( 1)Cl 7 / 56. RY*( 5)Al 4 0.59 0.90 0.021 29. LP ( 1)Cl 7 / 69. RY*( 1)Cl 7 0.84 7.92 0.073 29. LP ( 1)Cl 7 / 72. RY*( 4)Cl 7 0.52 2.47 0.032 29. LP ( 1)Cl 7 / 84. BD*( 1)Al 4 -Cl 8 1.11 0.75 0.026 30. LP ( 2)Cl 7 / 52. RY*( 1)Al 4 3.15 0.84 0.047 30. LP ( 2)Cl 7 / 54. RY*( 3)Al 4 1.07 0.90 0.028 30. LP ( 2)Cl 7 / 73. RY*( 1)Cl 8 0.83 7.62 0.072 30. LP ( 2)Cl 7 / 76. RY*( 4)Cl 8 0.53 2.18 0.031 30. LP ( 2)Cl 7 / 78. BD*( 1)Br 1 -Al 4 3.29 0.33 0.030 30. LP ( 2)Cl 7 / 80. BD*( 1)Br 2 -Al 4 3.34 0.33 0.030 30. LP ( 2)Cl 7 / 84. BD*( 1)Al 4 -Cl 8 7.90 0.45 0.054 31. LP ( 3)Cl 7 / 53. RY*( 2)Al 4 2.05 0.79 0.036 31. LP ( 3)Cl 7 / 55. RY*( 4)Al 4 1.81 0.75 0.034 31. LP ( 3)Cl 7 / 78. BD*( 1)Br 1 -Al 4 6.88 0.33 0.043 31. LP ( 3)Cl 7 / 80. BD*( 1)Br 2 -Al 4 6.81 0.33 0.043 32. LP ( 1)Cl 8 / 52. RY*( 1)Al 4 0.55 1.14 0.022 32. LP ( 1)Cl 8 / 54. RY*( 3)Al 4 2.03 1.19 0.044 32. LP ( 1)Cl 8 / 56. RY*( 5)Al 4 0.59 0.90 0.021 32. LP ( 1)Cl 8 / 73. RY*( 1)Cl 8 0.84 7.92 0.073 32. LP ( 1)Cl 8 / 76. RY*( 4)Cl 8 0.52 2.47 0.032 32. LP ( 1)Cl 8 / 83. BD*( 1)Al 4 -Cl 7 1.11 0.75 0.026 33. LP ( 2)Cl 8 / 52. RY*( 1)Al 4 3.15 0.84 0.047 33. LP ( 2)Cl 8 / 54. RY*( 3)Al 4 1.07 0.90 0.028 33. LP ( 2)Cl 8 / 69. RY*( 1)Cl 7 0.83 7.62 0.072 33. LP ( 2)Cl 8 / 72. RY*( 4)Cl 7 0.53 2.18 0.031 33. LP ( 2)Cl 8 / 78. BD*( 1)Br 1 -Al 4 3.29 0.33 0.030 33. LP ( 2)Cl 8 / 80. BD*( 1)Br 2 -Al 4 3.35 0.33 0.030 33. LP ( 2)Cl 8 / 83. BD*( 1)Al 4 -Cl 7 7.90 0.45 0.054 34. LP ( 3)Cl 8 / 53. RY*( 2)Al 4 2.05 0.79 0.036 34. LP ( 3)Cl 8 / 55. RY*( 4)Al 4 1.81 0.75 0.034 34. LP ( 3)Cl 8 / 78. BD*( 1)Br 1 -Al 4 6.88 0.33 0.044 34. LP ( 3)Cl 8 / 80. BD*( 1)Br 2 -Al 4 6.81 0.33 0.043 77. BD*( 1)Br 1 -Al 3 / 35. RY*( 1)Br 1 0.94 12.05 0.354 77. BD*( 1)Br 1 -Al 3 / 38. RY*( 4)Br 1 0.72 7.56 0.247 77. BD*( 1)Br 1 -Al 3 / 44. RY*( 2)Al 3 0.94 0.46 0.064 77. BD*( 1)Br 1 -Al 3 / 81. BD*( 1)Al 3 -Cl 5 1.71 0.12 0.037 77. BD*( 1)Br 1 -Al 3 / 82. BD*( 1)Al 3 -Cl 6 1.71 0.12 0.037 78. BD*( 1)Br 1 -Al 4 / 35. RY*( 1)Br 1 0.93 12.05 0.354 78. BD*( 1)Br 1 -Al 4 / 38. RY*( 4)Br 1 0.72 7.56 0.247 78. BD*( 1)Br 1 -Al 4 / 53. RY*( 2)Al 4 0.96 0.46 0.065 78. BD*( 1)Br 1 -Al 4 / 83. BD*( 1)Al 4 -Cl 7 1.69 0.12 0.037 78. BD*( 1)Br 1 -Al 4 / 84. BD*( 1)Al 4 -Cl 8 1.70 0.12 0.037 79. BD*( 1)Br 2 -Al 3 / 39. RY*( 1)Br 2 0.93 12.04 0.353 79. BD*( 1)Br 2 -Al 3 / 42. RY*( 4)Br 2 0.72 7.57 0.246 79. BD*( 1)Br 2 -Al 3 / 44. RY*( 2)Al 3 0.96 0.46 0.065 79. BD*( 1)Br 2 -Al 3 / 81. BD*( 1)Al 3 -Cl 5 1.69 0.12 0.037 79. BD*( 1)Br 2 -Al 3 / 82. BD*( 1)Al 3 -Cl 6 1.69 0.12 0.037 80. BD*( 1)Br 2 -Al 4 / 39. RY*( 1)Br 2 0.94 12.04 0.355 80. BD*( 1)Br 2 -Al 4 / 42. RY*( 4)Br 2 0.72 7.57 0.247 80. BD*( 1)Br 2 -Al 4 / 53. RY*( 2)Al 4 0.94 0.46 0.064 80. BD*( 1)Br 2 -Al 4 / 83. BD*( 1)Al 4 -Cl 7 1.71 0.12 0.037 80. BD*( 1)Br 2 -Al 4 / 84. BD*( 1)Al 4 -Cl 8 1.71 0.12 0.037 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Br 1 -Al 3 1.95993 -0.54311 79(g),80(v),81(g),82(g) 57(v),78(g),83(v),84(v) 52(v) 2. BD ( 1)Br 1 -Al 4 1.95992 -0.54297 80(g),79(v),83(g),84(g) 48(v),77(g),81(v),82(v) 43(v) 3. BD ( 1)Br 2 -Al 3 1.95988 -0.54267 77(g),78(v),82(g),81(g) 57(v),80(g),83(v),84(v) 52(v) 4. BD ( 1)Br 2 -Al 4 1.95997 -0.54319 78(g),77(v),84(g),83(g) 48(v),79(g),81(v),82(v) 43(v) 5. BD ( 1)Al 3 -Cl 5 1.97352 -0.62667 79(g),77(g),82(g) 6. BD ( 1)Al 3 -Cl 6 1.97352 -0.62666 79(g),77(g),81(g) 7. BD ( 1)Al 4 -Cl 7 1.97354 -0.62654 78(g),80(g),84(g) 8. BD ( 1)Al 4 -Cl 8 1.97354 -0.62654 78(g),80(g),83(g) 9. CR ( 1)Al 3 2.00000 -55.51942 10. CR ( 2)Al 3 1.99964 -4.87462 78(v),80(v) 11. CR ( 3)Al 3 1.99994 -2.80877 12. CR ( 4)Al 3 1.99997 -2.80567 13. CR ( 5)Al 3 1.99993 -2.81033 14. CR ( 1)Al 4 2.00000 -55.51941 15. CR ( 2)Al 4 1.99964 -4.87444 79(v),77(v) 16. CR ( 3)Al 4 1.99994 -2.80869 17. CR ( 4)Al 4 1.99997 -2.80559 18. CR ( 5)Al 4 1.99993 -2.81024 19. LP ( 1)Br 1 1.97820 -0.60810 53(v),44(v),35(g),38(g) 20. LP ( 2)Br 1 1.94603 -0.36130 82(v),81(v),84(v),83(v) 45(v),54(v),65(r),61(r) 73(r),69(r) 21. LP ( 1)Br 2 1.97822 -0.60812 44(v),53(v),39(g),42(g) 22. LP ( 2)Br 2 1.94605 -0.36126 84(v),83(v),82(v),81(v) 54(v),45(v),69(r),73(r) 61(r),65(r) 23. LP ( 1)Cl 5 1.97942 -0.63461 45(v),82(v),61(g),47(v) 43(v),64(g) 24. LP ( 2)Cl 5 1.92432 -0.34118 82(v),77(v),79(v),43(v) 45(v),65(r),68(r) 25. LP ( 3)Cl 5 1.91899 -0.34289 79(v),77(v),44(v),46(v) 26. LP ( 1)Cl 6 1.97942 -0.63461 45(v),81(v),65(g),47(v) 43(v),68(g) 27. LP ( 2)Cl 6 1.92432 -0.34118 81(v),77(v),79(v),43(v) 45(v),61(r),64(r) 28. LP ( 3)Cl 6 1.91899 -0.34289 79(v),77(v),44(v),46(v) 29. LP ( 1)Cl 7 1.97943 -0.63452 54(v),84(v),69(g),56(v) 52(v),72(g) 30. LP ( 2)Cl 7 1.92434 -0.34109 84(v),80(v),78(v),52(v) 54(v),73(r),76(r) 31. LP ( 3)Cl 7 1.91903 -0.34279 78(v),80(v),53(v),55(v) 32. LP ( 1)Cl 8 1.97943 -0.63452 54(v),83(v),73(g),56(v) 52(v),76(g) 33. LP ( 2)Cl 8 1.92434 -0.34109 83(v),80(v),78(v),52(v) 54(v),69(r),72(r) 34. LP ( 3)Cl 8 1.91903 -0.34279 78(v),80(v),53(v),55(v) 35. RY*( 1)Br 1 0.00027 12.04353 36. RY*( 2)Br 1 0.00025 0.56298 37. RY*( 3)Br 1 0.00015 0.70239 38. RY*( 4)Br 1 0.00001 7.55071 39. RY*( 1)Br 2 0.00027 12.03436 40. RY*( 2)Br 2 0.00025 0.56296 41. RY*( 3)Br 2 0.00015 0.70246 42. RY*( 4)Br 2 0.00001 7.55946 43. RY*( 1)Al 3 0.02767 0.50306 44. RY*( 2)Al 3 0.02509 0.44897 45. RY*( 3)Al 3 0.02237 0.55782 46. RY*( 4)Al 3 0.00925 0.40857 47. RY*( 5)Al 3 0.00442 0.26547 48. RY*( 6)Al 3 0.00377 0.36119 49. RY*( 7)Al 3 0.00263 0.23855 50. RY*( 8)Al 3 0.00205 0.30814 51. RY*( 9)Al 3 0.00104 0.26905 52. RY*( 1)Al 4 0.02767 0.50304 53. RY*( 2)Al 4 0.02511 0.44903 54. RY*( 3)Al 4 0.02237 0.55802 55. RY*( 4)Al 4 0.00924 0.40862 56. RY*( 5)Al 4 0.00442 0.26545 57. RY*( 6)Al 4 0.00378 0.36174 58. RY*( 7)Al 4 0.00263 0.23870 59. RY*( 8)Al 4 0.00205 0.30768 60. RY*( 9)Al 4 0.00104 0.26924 61. RY*( 1)Cl 5 0.00025 7.28553 62. RY*( 2)Cl 5 0.00012 0.73060 63. RY*( 3)Cl 5 0.00007 0.77367 64. RY*( 4)Cl 5 0.00004 1.83482 65. RY*( 1)Cl 6 0.00025 7.28568 66. RY*( 2)Cl 6 0.00012 0.73060 67. RY*( 3)Cl 6 0.00007 0.77368 68. RY*( 4)Cl 6 0.00004 1.83480 69. RY*( 1)Cl 7 0.00025 7.28314 70. RY*( 2)Cl 7 0.00012 0.73070 71. RY*( 3)Cl 7 0.00007 0.77369 72. RY*( 4)Cl 7 0.00004 1.83723 73. RY*( 1)Cl 8 0.00025 7.28330 74. RY*( 2)Cl 8 0.00012 0.73070 75. RY*( 3)Cl 8 0.00007 0.77370 76. RY*( 4)Cl 8 0.00004 1.83714 77. BD*( 1)Br 1 -Al 3 0.14275 -0.00805 80(v),79(g),78(g),82(g) 81(g),35(g),44(g),38(g) 78. BD*( 1)Br 1 -Al 4 0.14297 -0.00819 79(v),80(g),77(g),84(g) 83(g),35(g),53(g),38(g) 79. BD*( 1)Br 2 -Al 3 0.14307 -0.00847 78(v),77(g),80(g),81(g) 82(g),39(g),44(g),42(g) 80. BD*( 1)Br 2 -Al 4 0.14271 -0.00788 77(v),78(g),79(g),83(g) 84(g),39(g),53(g),42(g) 81. BD*( 1)Al 3 -Cl 5 0.08908 0.11071 82. BD*( 1)Al 3 -Cl 6 0.08908 0.11071 83. BD*( 1)Al 4 -Cl 7 0.08911 0.11072 84. BD*( 1)Al 4 -Cl 8 0.08911 0.11072 ------------------------------- Total Lewis 162.87231 ( 99.3124%) Valence non-Lewis 0.92787 ( 0.5658%) Rydberg non-Lewis 0.19983 ( 0.1218%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2208. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.3436 -1.2172 -0.0004 0.0007 0.0014 1.1392 Low frequencies --- 16.0860 62.4928 84.8122 Diagonal vibrational polarizability: 105.6658757 92.4241928 57.0884914 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 16.0858 62.4928 84.8121 Red. masses -- 41.0330 34.9689 47.8317 Frc consts -- 0.0063 0.0805 0.2027 IR Inten -- 0.5761 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 35 0.00 0.26 0.00 0.00 0.00 0.00 0.00 -0.38 0.00 2 35 0.00 0.26 0.00 0.00 0.00 0.00 0.00 0.38 0.00 3 13 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 13 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 17 -0.37 -0.27 0.00 0.00 0.00 0.50 0.00 0.00 -0.42 6 17 0.37 -0.27 0.00 0.00 0.00 -0.50 0.00 0.00 0.42 7 17 0.37 -0.27 0.00 0.00 0.00 -0.50 0.00 0.00 -0.42 8 17 -0.37 -0.27 0.00 0.00 0.00 0.50 0.00 0.00 0.42 4 5 6 A A A Frequencies -- 86.7122 106.0005 110.0861 Red. masses -- 36.0932 44.2736 32.7343 Frc consts -- 0.1599 0.2931 0.2337 IR Inten -- 0.0000 6.9043 0.0000 Atom AN X Y Z X Y Z X Y Z 1 35 0.00 0.00 0.14 0.00 0.00 0.33 0.00 0.00 0.00 2 35 0.00 0.00 -0.14 0.00 0.00 0.33 0.00 0.00 0.00 3 13 0.20 0.00 0.00 0.00 0.00 0.15 0.00 0.37 0.00 4 13 -0.20 0.00 0.00 0.00 0.00 0.15 0.00 -0.37 0.00 5 17 0.45 0.13 0.00 0.00 0.00 -0.43 -0.39 0.17 0.00 6 17 0.45 -0.13 0.00 0.00 0.00 -0.43 0.39 0.17 0.00 7 17 -0.45 0.13 0.00 0.00 0.00 -0.43 -0.39 -0.17 0.00 8 17 -0.45 -0.13 0.00 0.00 0.00 -0.43 0.39 -0.17 0.00 7 8 9 A A A Frequencies -- 124.7303 132.7023 137.3096 Red. masses -- 40.8812 47.0038 39.3226 Frc consts -- 0.3747 0.4877 0.4368 IR Inten -- 9.9254 0.0000 7.2670 Atom AN X Y Z X Y Z X Y Z 1 35 0.27 0.00 0.00 0.39 0.00 0.00 0.00 0.27 0.00 2 35 0.27 0.00 0.00 -0.39 0.00 0.00 0.00 0.27 0.00 3 13 0.14 0.00 0.00 0.00 0.00 0.30 0.00 -0.34 0.00 4 13 0.14 0.00 0.00 0.00 0.00 -0.30 0.00 -0.34 0.00 5 17 -0.35 -0.28 0.00 0.00 0.00 -0.36 0.36 -0.17 0.00 6 17 -0.35 0.28 0.00 0.00 0.00 -0.36 -0.36 -0.17 0.00 7 17 -0.35 0.28 0.00 0.00 0.00 0.36 -0.36 -0.17 0.00 8 17 -0.35 -0.28 0.00 0.00 0.00 0.36 0.36 -0.17 0.00 10 11 12 A A A Frequencies -- 162.6241 202.0227 241.1097 Red. masses -- 53.2573 30.9449 37.2264 Frc consts -- 0.8298 0.7441 1.2751 IR Inten -- 0.0000 0.0013 95.9725 Atom AN X Y Z X Y Z X Y Z 1 35 0.00 0.00 0.47 -0.19 0.00 0.00 0.25 0.00 0.00 2 35 0.00 0.00 -0.47 0.20 0.00 0.00 0.25 0.00 0.00 3 13 0.29 0.00 0.00 -0.01 0.00 0.68 -0.47 0.00 0.00 4 13 -0.30 0.00 0.00 0.00 0.00 -0.68 -0.45 0.00 0.00 5 17 -0.14 -0.27 0.00 0.00 0.00 -0.02 -0.11 0.32 0.00 6 17 -0.14 0.27 0.00 0.00 0.00 -0.02 -0.11 -0.32 0.00 7 17 0.14 -0.28 0.00 0.00 0.00 0.02 -0.11 -0.31 0.00 8 17 0.14 0.28 0.00 0.00 0.00 0.02 -0.11 0.31 0.00 13 14 15 A A A Frequencies -- 246.2601 346.5754 464.2039 Red. masses -- 36.9894 30.3073 30.4359 Frc consts -- 1.3216 2.1448 3.8642 IR Inten -- 0.0297 180.9930 352.7762 Atom AN X Y Z X Y Z X Y Z 1 35 0.00 0.00 0.24 0.00 0.00 -0.18 -0.03 0.00 0.00 2 35 -0.01 0.00 -0.24 0.00 0.00 -0.18 -0.03 0.00 0.00 3 13 -0.42 0.00 0.00 0.00 0.00 0.68 0.54 0.00 0.00 4 13 0.44 0.00 0.01 0.00 0.00 0.68 0.54 0.00 0.00 5 17 -0.11 0.33 0.00 0.00 0.00 -0.06 -0.17 0.28 0.00 6 17 -0.11 -0.33 0.00 0.00 0.00 -0.06 -0.17 -0.28 0.00 7 17 0.11 0.35 0.00 0.00 0.00 -0.06 -0.17 -0.27 0.00 8 17 0.11 -0.35 0.00 0.00 0.00 -0.06 -0.17 0.27 0.00 16 17 18 A A A Frequencies -- 490.3443 599.6090 607.3024 Red. masses -- 29.9317 29.1461 29.0884 Frc consts -- 4.2402 6.1740 6.3209 IR Inten -- 0.0003 0.0907 303.2160 Atom AN X Y Z X Y Z X Y Z 1 35 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 -0.01 0.00 2 35 0.00 0.00 0.03 0.00 0.00 0.00 0.00 -0.01 0.00 3 13 0.57 0.00 0.00 0.00 0.59 0.00 0.00 0.62 0.00 4 13 -0.57 0.00 0.00 0.00 -0.61 0.00 0.00 0.60 0.00 5 17 -0.16 0.25 0.00 0.12 -0.22 0.00 0.12 -0.23 0.00 6 17 -0.16 -0.25 0.00 -0.12 -0.22 0.00 -0.12 -0.23 0.00 7 17 0.16 0.25 0.00 0.13 0.23 0.00 -0.12 -0.22 0.00 8 17 0.16 -0.25 0.00 -0.13 0.23 0.00 0.12 -0.22 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 35 and mass 78.91834 Atom 2 has atomic number 35 and mass 78.91834 Atom 3 has atomic number 13 and mass 26.98154 Atom 4 has atomic number 13 and mass 26.98154 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 17 and mass 34.96885 Atom 8 has atomic number 17 and mass 34.96885 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3482.795806060.299866179.48431 X 1.00000 0.00001 0.00000 Y 0.00000 0.00279 1.00000 Z -0.00001 1.00000 -0.00279 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02487 0.01429 0.01402 Rotational constants (GHZ): 0.51819 0.29780 0.29205 Zero-point vibrational energy 25247.1 (Joules/Mol) 6.03420 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 23.14 89.91 122.03 124.76 152.51 (Kelvin) 158.39 179.46 190.93 197.56 233.98 290.67 346.90 354.31 498.64 667.89 705.50 862.70 873.77 Zero-point correction= 0.009616 (Hartree/Particle) Thermal correction to Energy= 0.022491 Thermal correction to Enthalpy= 0.023436 Thermal correction to Gibbs Free Energy= -0.034875 Sum of electronic and zero-point Energies= -571.423207 Sum of electronic and thermal Energies= -571.410332 Sum of electronic and thermal Enthalpies= -571.409388 Sum of electronic and thermal Free Energies= -571.467699 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.114 36.993 122.726 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.233 Vibrational 12.336 31.031 46.026 Vibration 1 0.593 1.986 7.067 Vibration 2 0.597 1.972 4.377 Vibration 3 0.601 1.960 3.776 Vibration 4 0.601 1.958 3.733 Vibration 5 0.605 1.944 3.341 Vibration 6 0.606 1.941 3.267 Vibration 7 0.610 1.928 3.026 Vibration 8 0.613 1.921 2.907 Vibration 9 0.614 1.916 2.841 Vibration 10 0.623 1.888 2.519 Vibration 11 0.639 1.837 2.115 Vibration 12 0.658 1.777 1.795 Vibration 13 0.661 1.769 1.757 Vibration 14 0.725 1.582 1.182 Vibration 15 0.822 1.329 0.754 Vibration 16 0.846 1.271 0.683 Vibration 17 0.958 1.033 0.450 Vibration 18 0.966 1.016 0.437 Q Log10(Q) Ln(Q) Total Bot 0.110036D+17 16.041533 36.936996 Total V=0 0.291492D+21 20.464626 47.121544 Vib (Bot) 0.103832D+02 1.016332 2.340191 Vib (Bot) 1 0.128792D+02 1.109890 2.555617 Vib (Bot) 2 0.330345D+01 0.518968 1.194967 Vib (Bot) 3 0.242637D+01 0.384957 0.886396 Vib (Bot) 4 0.237245D+01 0.375198 0.863925 Vib (Bot) 5 0.193379D+01 0.286409 0.659482 Vib (Bot) 6 0.186043D+01 0.269614 0.620810 Vib (Bot) 7 0.163657D+01 0.213934 0.492601 Vib (Bot) 8 0.153521D+01 0.186168 0.428667 Vib (Bot) 9 0.148192D+01 0.170825 0.393339 Vib (Bot) 10 0.124214D+01 0.094169 0.216833 Vib (Bot) 11 0.986228D+00 -0.006023 -0.013867 Vib (Bot) 12 0.812831D+00 -0.090000 -0.207232 Vib (Bot) 13 0.793939D+00 -0.100213 -0.230749 Vib (Bot) 14 0.533530D+00 -0.272841 -0.628241 Vib (Bot) 15 0.365131D+00 -0.437551 -1.007498 Vib (Bot) 16 0.338040D+00 -0.471031 -1.084590 Vib (Bot) 17 0.249129D+00 -0.603576 -1.389786 Vib (Bot) 18 0.244025D+00 -0.612565 -1.410483 Vib (V=0) 0.275059D+06 5.439425 12.524739 Vib (V=0) 1 0.133889D+02 1.126746 2.594429 Vib (V=0) 2 0.384107D+01 0.584453 1.345752 Vib (V=0) 3 0.297735D+01 0.473830 1.091034 Vib (V=0) 4 0.292457D+01 0.466062 1.073147 Vib (V=0) 5 0.249738D+01 0.397485 0.915244 Vib (V=0) 6 0.242645D+01 0.384972 0.886430 Vib (V=0) 7 0.221124D+01 0.344636 0.793555 Vib (V=0) 8 0.211458D+01 0.325224 0.748857 Vib (V=0) 9 0.206400D+01 0.314709 0.724645 Vib (V=0) 10 0.183899D+01 0.264580 0.609218 Vib (V=0) 11 0.160573D+01 0.205673 0.473581 Vib (V=0) 12 0.145430D+01 0.162655 0.374527 Vib (V=0) 13 0.143826D+01 0.157838 0.363436 Vib (V=0) 14 0.123120D+01 0.090329 0.207990 Vib (V=0) 15 0.111913D+01 0.048880 0.112551 Vib (V=0) 16 0.110355D+01 0.042792 0.098531 Vib (V=0) 17 0.105863D+01 0.024743 0.056974 Vib (V=0) 18 0.105637D+01 0.023816 0.054839 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.408821D+07 6.611534 15.223619 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 35 0.000014596 0.000001525 -0.000019477 2 35 0.000087922 -0.000001840 -0.000032455 3 13 -0.000083856 0.000001376 0.000099341 4 13 -0.000060619 -0.000000714 -0.000041389 5 17 0.000017519 0.000004487 -0.000010994 6 17 0.000018205 -0.000005024 -0.000012225 7 17 0.000003124 0.000026653 0.000009591 8 17 0.000003109 -0.000026464 0.000007608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099341 RMS 0.000037753 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000080945 RMS 0.000022811 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00161 0.02391 0.03250 0.03700 0.03882 Eigenvalues --- 0.04705 0.05540 0.06141 0.06197 0.06906 Eigenvalues --- 0.07074 0.08587 0.08918 0.10657 0.16331 Eigenvalues --- 0.16475 0.16977 0.17279 Angle between quadratic step and forces= 25.96 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00060883 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000037 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.69235 0.00001 0.00000 0.00098 0.00098 4.69333 R2 4.69389 0.00002 0.00000 -0.00056 -0.00056 4.69333 R3 4.69567 -0.00008 0.00000 -0.00235 -0.00235 4.69332 R4 4.69162 0.00005 0.00000 0.00170 0.00170 4.69333 R5 3.98177 0.00000 0.00000 0.00010 0.00010 3.98187 R6 3.98178 0.00000 0.00000 0.00010 0.00010 3.98187 R7 3.98207 -0.00002 0.00000 -0.00020 -0.00020 3.98187 R8 3.98207 -0.00002 0.00000 -0.00019 -0.00019 3.98187 A1 1.53489 0.00000 0.00000 -0.00004 -0.00004 1.53485 A2 1.53468 0.00001 0.00000 0.00018 0.00018 1.53486 A3 1.60653 0.00001 0.00000 0.00021 0.00021 1.60674 A4 1.91962 -0.00001 0.00000 -0.00036 -0.00036 1.91926 A5 1.91964 -0.00001 0.00000 -0.00038 -0.00038 1.91926 A6 1.91856 0.00003 0.00000 0.00071 0.00071 1.91926 A7 1.91848 0.00003 0.00000 0.00078 0.00078 1.91926 A8 2.11396 -0.00003 0.00000 -0.00070 -0.00070 2.11326 A9 1.60709 -0.00002 0.00000 -0.00035 -0.00035 1.60674 A10 1.91860 0.00002 0.00000 0.00066 0.00066 1.91926 A11 1.91869 0.00002 0.00000 0.00057 0.00057 1.91926 A12 1.91966 0.00000 0.00000 -0.00040 -0.00040 1.91926 A13 1.91958 0.00000 0.00000 -0.00032 -0.00032 1.91926 A14 2.11346 -0.00002 0.00000 -0.00020 -0.00020 2.11326 D1 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D2 1.95622 0.00003 0.00000 0.00069 0.00069 1.95691 D3 -1.95596 -0.00003 0.00000 -0.00095 -0.00095 -1.95691 D4 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D5 -1.95745 0.00001 0.00000 0.00054 0.00054 -1.95691 D6 1.95720 -0.00001 0.00000 -0.00029 -0.00029 1.95691 D7 -0.00009 0.00000 0.00000 0.00009 0.00009 0.00000 D8 -1.95717 0.00000 0.00000 0.00027 0.00027 -1.95691 D9 1.95700 0.00000 0.00000 -0.00009 -0.00009 1.95691 D10 0.00009 0.00000 0.00000 -0.00009 -0.00009 0.00000 D11 1.95650 0.00002 0.00000 0.00040 0.00040 1.95691 D12 -1.95640 -0.00001 0.00000 -0.00051 -0.00051 -1.95691 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.001895 0.001800 NO RMS Displacement 0.000609 0.001200 YES Predicted change in Energy=-2.331099D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-018|Freq|RB3LYP|Gen|Al2Br2Cl4|JFG17|02- May-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/Chk Bas Freq||BROMINE BRIDGING FREQ||0,1|Br,0.0005521227,-0.0050590093,-1. 787521999|Br,-0.0006077314,0.0049930541,1.7875192962|Al,1.7247392459,0 .0000863649,-0.0006630271|Al,-1.7238376299,0.0000735818,0.0002718309|C l,2.760541946,-1.8347934649,0.0059435794|Cl,2.7602051494,1.8351671872, -0.0042416908|Cl,-2.7601128968,-1.8347268499,0.0038842033|Cl,-2.759900 2058,1.834985136,-0.0062111929||Version=EM64W-G09RevD.01|State=1-A|HF= -571.4328234|RMSD=4.353e-009|RMSF=3.775e-005|ZeroPoint=0.0096161|Therm al=0.0224914|Dipole=0.0029471,-0.0001184,-0.0006597|DipoleDeriv=-0.993 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Job cpu time: 0 days 0 hours 0 minutes 59.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 02 15:40:49 2019.