Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10236. 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=\\icnas1.cc.ic.ac.uk\aja4117\Desktop\Inorganic comp lab\project\trans isome r opt and freq.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/gen pop=(nbo,full) geom=connectivity gfinput pseudo=r ead ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=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=-5/1,2,3; 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=3/3(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=-5,82=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=3/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ---------------- trans isomer opt ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 1.67114 0. Al 0. -1.67114 0. Cl -1.86384 2.64982 0. Cl 1.86384 -2.64982 0. Br -1.96838 -2.7946 0. Br 1.96838 2.7946 0. Cl 0. 0. 1.62133 Cl 0. 0. -1.62133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.1052 estimate D2E/DX2 ! ! R2 R(1,6) 2.2664 estimate D2E/DX2 ! ! R3 R(1,7) 2.3284 estimate D2E/DX2 ! ! R4 R(1,8) 2.3284 estimate D2E/DX2 ! ! R5 R(2,4) 2.1052 estimate D2E/DX2 ! ! R6 R(2,5) 2.2664 estimate D2E/DX2 ! ! R7 R(2,7) 2.3284 estimate D2E/DX2 ! ! R8 R(2,8) 2.3284 estimate D2E/DX2 ! ! A1 A(3,1,6) 122.5809 estimate D2E/DX2 ! ! A2 A(3,1,7) 109.4914 estimate D2E/DX2 ! ! A3 A(3,1,8) 109.4914 estimate D2E/DX2 ! ! A4 A(6,1,7) 110.8408 estimate D2E/DX2 ! ! A5 A(6,1,8) 110.8408 estimate D2E/DX2 ! ! A6 A(7,1,8) 88.2664 estimate D2E/DX2 ! ! A7 A(4,2,5) 122.5809 estimate D2E/DX2 ! ! A8 A(4,2,7) 109.4914 estimate D2E/DX2 ! ! A9 A(4,2,8) 109.4914 estimate D2E/DX2 ! ! A10 A(5,2,7) 110.8408 estimate D2E/DX2 ! ! A11 A(5,2,8) 110.8408 estimate D2E/DX2 ! ! A12 A(7,2,8) 88.2664 estimate D2E/DX2 ! ! A13 A(1,7,2) 91.7336 estimate D2E/DX2 ! ! A14 A(1,8,2) 91.7336 estimate D2E/DX2 ! ! D1 D(3,1,7,2) 110.0841 estimate D2E/DX2 ! ! D2 D(6,1,7,2) -111.6745 estimate D2E/DX2 ! ! D3 D(8,1,7,2) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,8,2) -110.0841 estimate D2E/DX2 ! ! D5 D(6,1,8,2) 111.6745 estimate D2E/DX2 ! ! D6 D(7,1,8,2) 0.0 estimate D2E/DX2 ! ! D7 D(4,2,7,1) 110.0841 estimate D2E/DX2 ! ! D8 D(5,2,7,1) -111.6745 estimate D2E/DX2 ! ! D9 D(8,2,7,1) 0.0 estimate D2E/DX2 ! ! D10 D(4,2,8,1) -110.0841 estimate D2E/DX2 ! ! D11 D(5,2,8,1) 111.6745 estimate D2E/DX2 ! ! D12 D(7,2,8,1) 0.0 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 13 0 0.000000 1.671139 0.000000 2 13 0 0.000000 -1.671139 0.000000 3 17 0 -1.863837 2.649815 0.000000 4 17 0 1.863837 -2.649815 0.000000 5 35 0 -1.968376 -2.794597 0.000000 6 35 0 1.968376 2.794597 0.000000 7 17 0 0.000000 0.000000 1.621326 8 17 0 0.000000 0.000000 -1.621326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.342278 0.000000 3 Cl 2.105159 4.705798 0.000000 4 Cl 4.705798 2.105159 6.479323 0.000000 5 Br 4.880297 2.266421 5.445416 3.834947 0.000000 6 Br 2.266421 4.880297 3.834947 5.445416 6.836454 7 Cl 2.328391 2.328391 3.622721 3.622721 3.783249 8 Cl 2.328391 2.328391 3.622721 3.622721 3.783249 6 7 8 6 Br 0.000000 7 Cl 3.783249 0.000000 8 Cl 3.783249 3.242652 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.671139 0.000000 2 13 0 0.000000 -1.671139 0.000000 3 17 0 -1.863837 2.649815 0.000000 4 17 0 1.863837 -2.649815 0.000000 5 35 0 -1.968376 -2.794597 0.000000 6 35 0 1.968376 2.794597 0.000000 7 17 0 0.000000 0.000000 1.621326 8 17 0 0.000000 0.000000 -1.621326 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6178524 0.2217874 0.1851928 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 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 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 4 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 5 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 6 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 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 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 **** 2 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 **** 3 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 **** 4 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 **** 5 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 **** 6 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 **** 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 30 symmetry adapted cartesian basis functions of AG symmetry. There are 13 symmetry adapted cartesian basis functions of BG symmetry. There are 13 symmetry adapted cartesian basis functions of AU symmetry. There are 30 symmetry adapted cartesian basis functions of BU symmetry. There are 29 symmetry adapted basis functions of AG symmetry. There are 13 symmetry adapted basis functions of BG symmetry. There are 13 symmetry adapted basis functions of AU symmetry. There are 29 symmetry adapted basis functions of BU symmetry. 84 basis functions, 176 primitive gaussians, 86 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 332.8120851793 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 593 LenP2D= 2204. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 1.08D-02 NBF= 29 13 13 29 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 29 13 13 29 ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (AG) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AU) (BU) (AU) (BG) (AG) (BG) (BU) Virtual (AG) (BU) (AU) (BU) (BG) (AG) (BU) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AG) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=8059200. 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) = -571.437919020 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.1101 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (AG) (BG) (BU) Virtual (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (AU) (BU) (AG) (BG) (BU) (BG) (AG) (BU) (AU) (BG) (AU) (AG) (BU) (BU) (AG) (BG) (AG) (AU) (BU) (BG) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -56.17293 -56.17292 -4.26261 -4.26260 -2.81640 Alpha occ. eigenvalues -- -2.81639 -2.81579 -2.81578 -2.81399 -2.81398 Alpha occ. eigenvalues -- -0.91071 -0.88470 -0.83826 -0.83632 -0.78785 Alpha occ. eigenvalues -- -0.78688 -0.51591 -0.50282 -0.46786 -0.43567 Alpha occ. eigenvalues -- -0.43286 -0.41418 -0.40864 -0.40392 -0.39492 Alpha occ. eigenvalues -- -0.37865 -0.36178 -0.35843 -0.35511 -0.35376 Alpha occ. eigenvalues -- -0.33232 -0.32746 -0.32742 -0.32535 Alpha virt. eigenvalues -- -0.07738 -0.05390 -0.03683 0.01239 0.01780 Alpha virt. eigenvalues -- 0.02068 0.03162 0.05281 0.08767 0.13069 Alpha virt. eigenvalues -- 0.13257 0.14598 0.16052 0.17807 0.19078 Alpha virt. eigenvalues -- 0.19645 0.33046 0.37299 0.37626 0.37666 Alpha virt. eigenvalues -- 0.38061 0.46930 0.47463 0.47871 0.48634 Alpha virt. eigenvalues -- 0.49371 0.53332 0.53549 0.55607 0.57735 Alpha virt. eigenvalues -- 0.60690 0.60827 0.68676 0.69379 0.69684 Alpha virt. eigenvalues -- 0.72752 0.73662 0.74120 0.78060 0.79668 Alpha virt. eigenvalues -- 0.79693 0.83136 0.83878 0.92747 8.42365 Alpha virt. eigenvalues -- 8.43971 8.55803 11.11868 19.12338 19.36664 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (BU)--O (AG)--O (BU)--O (BG)--O Eigenvalues -- -56.17293 -56.17292 -4.26261 -4.26260 -2.81640 1 1 Al 1S 0.70514 0.70515 -0.18553 -0.18554 0.00000 2 2S 0.00777 0.00776 0.72590 0.72593 0.00000 3 2PX -0.00002 -0.00002 -0.00010 -0.00010 0.00000 4 2PY -0.00006 -0.00002 -0.00339 -0.00346 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.70178 6 3S -0.00291 -0.00254 0.01966 0.01908 0.00000 7 3PX 0.00015 0.00017 -0.00043 -0.00048 0.00000 8 3PY 0.00037 -0.00006 -0.00124 -0.00019 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.02218 10 4S 0.00033 0.00029 -0.00464 -0.00665 0.00000 11 4PX 0.00015 0.00010 -0.00026 -0.00019 0.00000 12 4PY 0.00015 0.00011 0.00020 0.00153 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00538 14 5D 0 0.00012 0.00006 -0.00058 -0.00034 0.00000 15 5D+1 0.00000 0.00000 0.00000 0.00000 -0.00004 16 5D-1 0.00000 0.00000 0.00000 0.00000 -0.00184 17 5D+2 0.00009 -0.00007 -0.00009 0.00021 0.00000 18 5D-2 0.00006 0.00007 -0.00020 -0.00021 0.00000 19 2 Al 1S 0.70514 -0.70515 -0.18553 0.18554 0.00000 20 2S 0.00777 -0.00776 0.72590 -0.72593 0.00000 21 2PX 0.00002 -0.00002 0.00010 -0.00010 0.00000 22 2PY 0.00006 -0.00002 0.00339 -0.00346 0.00000 23 2PZ 0.00000 0.00000 0.00000 0.00000 -0.70178 24 3S -0.00291 0.00254 0.01966 -0.01908 0.00000 25 3PX -0.00015 0.00017 0.00043 -0.00048 0.00000 26 3PY -0.00037 -0.00006 0.00124 -0.00019 0.00000 27 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02218 28 4S 0.00033 -0.00029 -0.00464 0.00665 0.00000 29 4PX -0.00015 0.00010 0.00026 -0.00019 0.00000 30 4PY -0.00015 0.00011 -0.00020 0.00153 0.00000 31 4PZ 0.00000 0.00000 0.00000 0.00000 0.00538 32 5D 0 0.00012 -0.00006 -0.00058 0.00034 0.00000 33 5D+1 0.00000 0.00000 0.00000 0.00000 -0.00004 34 5D-1 0.00000 0.00000 0.00000 0.00000 -0.00184 35 5D+2 0.00009 0.00007 -0.00009 -0.00021 0.00000 36 5D-2 0.00006 -0.00007 -0.00020 0.00021 0.00000 37 3 Cl 1S -0.00017 -0.00020 0.00019 0.00026 0.00000 38 2S 0.00060 0.00067 -0.00128 -0.00139 0.00000 39 3PX 0.00000 0.00000 0.00021 0.00024 0.00000 40 3PY 0.00002 0.00002 -0.00006 -0.00010 0.00000 41 3PZ 0.00000 0.00000 0.00000 0.00000 0.00014 42 4PX 0.00042 0.00047 -0.00159 -0.00170 0.00000 43 4PY -0.00029 -0.00031 0.00078 0.00078 0.00000 44 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00053 45 4 Cl 1S -0.00017 0.00020 0.00019 -0.00026 0.00000 46 2S 0.00060 -0.00067 -0.00128 0.00139 0.00000 47 3PX 0.00000 0.00000 -0.00021 0.00024 0.00000 48 3PY -0.00002 0.00002 0.00006 -0.00010 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00014 50 4PX -0.00042 0.00047 0.00159 -0.00170 0.00000 51 4PY 0.00029 -0.00031 -0.00078 0.00078 0.00000 52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00053 53 5 Br 1S -0.00002 0.00003 -0.00003 0.00003 0.00000 54 2S 0.00014 -0.00020 -0.00036 0.00042 0.00000 55 3PX 0.00005 -0.00005 -0.00001 -0.00002 0.00000 56 3PY 0.00004 -0.00003 -0.00013 0.00006 0.00000 57 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 58 4PX 0.00023 -0.00026 -0.00110 0.00120 0.00000 59 4PY 0.00015 -0.00015 -0.00040 0.00040 0.00000 60 4PZ 0.00000 0.00000 0.00000 0.00000 0.00027 61 6 Br 1S -0.00002 -0.00003 -0.00003 -0.00003 0.00000 62 2S 0.00014 0.00020 -0.00036 -0.00042 0.00000 63 3PX -0.00005 -0.00005 0.00001 -0.00002 0.00000 64 3PY -0.00004 -0.00003 0.00013 0.00006 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 66 4PX -0.00023 -0.00026 0.00110 0.00120 0.00000 67 4PY -0.00015 -0.00015 0.00040 0.00040 0.00000 68 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00027 69 7 Cl 1S -0.00062 0.00000 0.00049 0.00000 0.00000 70 2S 0.00139 0.00000 -0.00202 0.00000 0.00000 71 3PX 0.00000 0.00002 0.00000 -0.00004 0.00000 72 3PY 0.00000 -0.00012 0.00000 0.00016 0.00054 73 3PZ 0.00022 0.00000 -0.00057 0.00000 0.00000 74 4PX 0.00000 -0.00007 0.00000 0.00016 0.00000 75 4PY 0.00000 0.00058 0.00000 -0.00146 -0.00321 76 4PZ -0.00096 0.00000 0.00290 0.00000 0.00000 77 8 Cl 1S -0.00062 0.00000 0.00049 0.00000 0.00000 78 2S 0.00139 0.00000 -0.00202 0.00000 0.00000 79 3PX 0.00000 0.00002 0.00000 -0.00004 0.00000 80 3PY 0.00000 -0.00012 0.00000 0.00016 -0.00054 81 3PZ -0.00022 0.00000 0.00057 0.00000 0.00000 82 4PX 0.00000 -0.00007 0.00000 0.00016 0.00000 83 4PY 0.00000 0.00058 0.00000 -0.00146 0.00321 84 4PZ 0.00096 0.00000 -0.00290 0.00000 0.00000 6 7 8 9 10 (AU)--O (AG)--O (BU)--O (AG)--O (BU)--O Eigenvalues -- -2.81639 -2.81579 -2.81578 -2.81399 -2.81398 1 1 Al 1S 0.00000 -0.00096 -0.00095 -0.00009 -0.00009 2 2S 0.00000 0.00374 0.00390 0.00034 0.00039 3 2PX 0.00000 -0.02904 -0.02921 0.70070 0.70074 4 2PY 0.00000 0.70081 0.70079 0.02911 0.02927 5 2PZ 0.70183 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 -0.00132 0.00014 -0.00053 -0.00031 7 3PX 0.00000 -0.00136 -0.00136 0.02519 0.02471 8 3PY 0.00000 0.02482 0.02375 0.00071 0.00065 9 3PZ 0.02204 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 -0.00037 0.00194 -0.00024 -0.00117 11 4PX 0.00000 0.00013 0.00011 -0.00705 -0.00427 12 4PY 0.00000 -0.00626 -0.00640 -0.00031 0.00025 13 4PZ -0.00548 0.00000 0.00000 0.00000 0.00000 14 5D 0 0.00000 -0.00102 -0.00070 0.00023 0.00025 15 5D+1 -0.00004 0.00000 0.00000 0.00000 0.00000 16 5D-1 -0.00201 0.00000 0.00000 0.00000 0.00000 17 5D+2 0.00000 0.00201 0.00237 -0.00027 -0.00024 18 5D-2 0.00000 -0.00025 -0.00023 0.00173 0.00172 19 2 Al 1S 0.00000 -0.00096 0.00095 -0.00009 0.00009 20 2S 0.00000 0.00374 -0.00390 0.00034 -0.00039 21 2PX 0.00000 0.02904 -0.02921 -0.70070 0.70074 22 2PY 0.00000 -0.70081 0.70079 -0.02911 0.02927 23 2PZ 0.70183 0.00000 0.00000 0.00000 0.00000 24 3S 0.00000 -0.00132 -0.00014 -0.00053 0.00031 25 3PX 0.00000 0.00136 -0.00136 -0.02519 0.02471 26 3PY 0.00000 -0.02482 0.02375 -0.00071 0.00065 27 3PZ 0.02204 0.00000 0.00000 0.00000 0.00000 28 4S 0.00000 -0.00037 -0.00194 -0.00024 0.00117 29 4PX 0.00000 -0.00013 0.00011 0.00705 -0.00427 30 4PY 0.00000 0.00626 -0.00640 0.00031 0.00025 31 4PZ -0.00548 0.00000 0.00000 0.00000 0.00000 32 5D 0 0.00000 -0.00102 0.00070 0.00023 -0.00025 33 5D+1 0.00004 0.00000 0.00000 0.00000 0.00000 34 5D-1 0.00201 0.00000 0.00000 0.00000 0.00000 35 5D+2 0.00000 0.00201 -0.00237 -0.00027 0.00024 36 5D-2 0.00000 -0.00025 0.00023 0.00173 -0.00172 37 3 Cl 1S 0.00000 0.00052 0.00042 -0.00084 -0.00092 38 2S 0.00000 -0.00151 -0.00149 0.00212 0.00313 39 3PX 0.00000 0.00052 0.00053 -0.00095 -0.00090 40 3PY 0.00000 -0.00037 -0.00008 0.00064 0.00055 41 3PZ 0.00007 0.00000 0.00000 0.00000 0.00000 42 4PX 0.00000 -0.00179 -0.00189 0.00287 0.00279 43 4PY 0.00000 0.00102 0.00039 -0.00192 -0.00182 44 4PZ -0.00033 0.00000 0.00000 0.00000 0.00000 45 4 Cl 1S 0.00000 0.00052 -0.00042 -0.00084 0.00092 46 2S 0.00000 -0.00151 0.00149 0.00212 -0.00313 47 3PX 0.00000 -0.00052 0.00053 0.00095 -0.00090 48 3PY 0.00000 0.00037 -0.00008 -0.00064 0.00055 49 3PZ 0.00007 0.00000 0.00000 0.00000 0.00000 50 4PX 0.00000 0.00179 -0.00189 -0.00287 0.00279 51 4PY 0.00000 -0.00102 0.00039 0.00192 -0.00182 52 4PZ -0.00033 0.00000 0.00000 0.00000 0.00000 53 5 Br 1S 0.00000 0.00007 -0.00007 0.00017 -0.00013 54 2S 0.00000 -0.00048 0.00059 -0.00074 0.00146 55 3PX 0.00000 0.00006 -0.00009 0.00028 -0.00021 56 3PY 0.00000 0.00032 0.00005 0.00028 -0.00004 57 3PZ -0.00008 0.00000 0.00000 0.00000 0.00000 58 4PX 0.00000 -0.00117 0.00132 -0.00227 0.00217 59 4PY 0.00000 -0.00103 0.00031 -0.00169 0.00127 60 4PZ -0.00006 0.00000 0.00000 0.00000 0.00000 61 6 Br 1S 0.00000 0.00007 0.00007 0.00017 0.00013 62 2S 0.00000 -0.00048 -0.00059 -0.00074 -0.00146 63 3PX 0.00000 -0.00006 -0.00009 -0.00028 -0.00021 64 3PY 0.00000 -0.00032 0.00005 -0.00028 -0.00004 65 3PZ -0.00008 0.00000 0.00000 0.00000 0.00000 66 4PX 0.00000 0.00117 0.00132 0.00227 0.00217 67 4PY 0.00000 0.00103 0.00031 0.00169 0.00127 68 4PZ -0.00006 0.00000 0.00000 0.00000 0.00000 69 7 Cl 1S 0.00041 -0.00057 0.00000 -0.00004 0.00000 70 2S -0.00179 0.00258 0.00000 0.00015 0.00000 71 3PX 0.00000 0.00000 -0.00004 0.00000 0.00045 72 3PY 0.00000 0.00000 0.00007 0.00000 -0.00008 73 3PZ -0.00045 0.00072 0.00000 0.00003 0.00000 74 4PX 0.00000 0.00000 0.00014 0.00000 -0.00158 75 4PY 0.00000 0.00000 0.00148 0.00000 0.00035 76 4PZ 0.00263 -0.00405 0.00000 -0.00012 0.00000 77 8 Cl 1S -0.00041 -0.00057 0.00000 -0.00004 0.00000 78 2S 0.00179 0.00258 0.00000 0.00015 0.00000 79 3PX 0.00000 0.00000 -0.00004 0.00000 0.00045 80 3PY 0.00000 0.00000 0.00007 0.00000 -0.00008 81 3PZ -0.00045 -0.00072 0.00000 -0.00003 0.00000 82 4PX 0.00000 0.00000 0.00014 0.00000 -0.00158 83 4PY 0.00000 0.00000 0.00148 0.00000 0.00035 84 4PZ 0.00263 0.00405 0.00000 0.00012 0.00000 11 12 13 14 15 (AG)--O (AU)--O (BU)--O (AG)--O (BU)--O Eigenvalues -- -0.91071 -0.88470 -0.83826 -0.83632 -0.78785 1 1 Al 1S 0.01080 0.00000 0.00982 0.00773 -0.00749 2 2S -0.05122 0.00000 -0.04592 -0.03708 0.03456 3 2PX 0.00180 0.00000 0.03006 0.03066 0.03288 4 2PY 0.02956 0.00000 -0.01765 -0.02288 0.01299 5 2PZ 0.00000 -0.02887 0.00000 0.00000 0.00000 6 3S 0.09898 0.00000 0.09706 0.07195 -0.07639 7 3PX -0.00251 0.00000 -0.05674 -0.05895 -0.06244 8 3PY -0.05474 0.00000 0.03187 0.04298 -0.02258 9 3PZ 0.00000 0.04860 0.00000 0.00000 0.00000 10 4S -0.01378 0.00000 -0.02588 -0.00662 0.02197 11 4PX 0.00078 0.00000 0.00665 0.01211 0.00757 12 4PY 0.01304 0.00000 0.00550 -0.00800 -0.00776 13 4PZ 0.00000 -0.00884 0.00000 0.00000 0.00000 14 5D 0 0.00218 0.00000 -0.01584 -0.01683 0.00948 15 5D+1 0.00000 0.00004 0.00000 0.00000 0.00000 16 5D-1 0.00000 -0.02741 0.00000 0.00000 0.00000 17 5D+2 -0.01521 0.00000 0.01663 0.01910 -0.00900 18 5D-2 -0.00103 0.00000 -0.01902 -0.01979 -0.01965 19 2 Al 1S 0.01080 0.00000 -0.00982 0.00773 0.00749 20 2S -0.05122 0.00000 0.04592 -0.03708 -0.03456 21 2PX -0.00180 0.00000 0.03006 -0.03066 0.03288 22 2PY -0.02956 0.00000 -0.01765 0.02288 0.01299 23 2PZ 0.00000 -0.02887 0.00000 0.00000 0.00000 24 3S 0.09898 0.00000 -0.09706 0.07195 0.07639 25 3PX 0.00251 0.00000 -0.05674 0.05895 -0.06244 26 3PY 0.05474 0.00000 0.03187 -0.04298 -0.02258 27 3PZ 0.00000 0.04860 0.00000 0.00000 0.00000 28 4S -0.01378 0.00000 0.02588 -0.00662 -0.02197 29 4PX -0.00078 0.00000 0.00665 -0.01211 0.00757 30 4PY -0.01304 0.00000 0.00550 0.00800 -0.00776 31 4PZ 0.00000 -0.00884 0.00000 0.00000 0.00000 32 5D 0 0.00218 0.00000 0.01584 -0.01683 -0.00948 33 5D+1 0.00000 -0.00004 0.00000 0.00000 0.00000 34 5D-1 0.00000 0.02741 0.00000 0.00000 0.00000 35 5D+2 -0.01521 0.00000 -0.01663 0.01910 0.00900 36 5D-2 -0.00103 0.00000 0.01902 -0.01979 0.01965 37 3 Cl 1S 0.04406 0.00000 0.40428 0.40407 0.05162 38 2S 0.02988 0.00000 0.26747 0.26792 0.03252 39 3PX 0.00907 0.00000 0.05059 0.04955 0.00191 40 3PY -0.00636 0.00000 -0.02742 -0.02708 -0.00278 41 3PZ 0.00000 0.00194 0.00000 0.00000 0.00000 42 4PX 0.00559 0.00000 0.01878 0.01797 -0.00298 43 4PY -0.00536 0.00000 -0.01320 -0.01008 0.00112 44 4PZ 0.00000 0.00107 0.00000 0.00000 0.00000 45 4 Cl 1S 0.04406 0.00000 -0.40428 0.40407 -0.05162 46 2S 0.02988 0.00000 -0.26747 0.26792 -0.03252 47 3PX -0.00907 0.00000 0.05059 -0.04955 0.00191 48 3PY 0.00636 0.00000 -0.02742 0.02708 -0.00278 49 3PZ 0.00000 0.00194 0.00000 0.00000 0.00000 50 4PX -0.00559 0.00000 0.01878 -0.01797 -0.00298 51 4PY 0.00536 0.00000 -0.01320 0.01008 0.00112 52 4PZ 0.00000 0.00107 0.00000 0.00000 0.00000 53 5 Br 1S 0.01071 0.00000 -0.01871 0.01388 0.19276 54 2S 0.02800 0.00000 -0.05055 0.03621 0.50533 55 3PX 0.00674 0.00000 -0.00856 0.00633 0.04471 56 3PY 0.00468 0.00000 -0.00365 0.00258 0.02649 57 3PZ 0.00000 0.00145 0.00000 0.00000 0.00000 58 4PX 0.00258 0.00000 -0.00446 0.00417 0.01306 59 4PY 0.00422 0.00000 -0.00376 0.00087 0.01163 60 4PZ 0.00000 0.00112 0.00000 0.00000 0.00000 61 6 Br 1S 0.01071 0.00000 0.01871 0.01388 -0.19276 62 2S 0.02800 0.00000 0.05055 0.03621 -0.50533 63 3PX -0.00674 0.00000 -0.00856 -0.00633 0.04471 64 3PY -0.00468 0.00000 -0.00365 -0.00258 0.02649 65 3PZ 0.00000 0.00145 0.00000 0.00000 0.00000 66 4PX -0.00258 0.00000 -0.00446 -0.00417 0.01306 67 4PY -0.00422 0.00000 -0.00376 -0.00087 0.01163 68 4PZ 0.00000 0.00112 0.00000 0.00000 0.00000 69 7 Cl 1S 0.39270 0.42067 0.00000 -0.06344 0.00000 70 2S 0.26933 0.29322 0.00000 -0.04355 0.00000 71 3PX 0.00000 0.00000 -0.00347 0.00000 -0.00405 72 3PY 0.00000 0.00000 0.00786 0.00000 -0.00724 73 3PZ -0.06034 -0.04628 0.00000 0.00559 0.00000 74 4PX 0.00000 0.00000 -0.00072 0.00000 -0.00419 75 4PY 0.00000 0.00000 0.01218 0.00000 -0.01261 76 4PZ -0.03865 -0.03520 0.00000 0.00049 0.00000 77 8 Cl 1S 0.39270 -0.42067 0.00000 -0.06344 0.00000 78 2S 0.26933 -0.29322 0.00000 -0.04355 0.00000 79 3PX 0.00000 0.00000 -0.00347 0.00000 -0.00405 80 3PY 0.00000 0.00000 0.00786 0.00000 -0.00724 81 3PZ 0.06034 -0.04628 0.00000 -0.00559 0.00000 82 4PX 0.00000 0.00000 -0.00072 0.00000 -0.00419 83 4PY 0.00000 0.00000 0.01218 0.00000 -0.01261 84 4PZ 0.03865 -0.03520 0.00000 -0.00049 0.00000 16 17 18 19 20 (AG)--O (BU)--O (AG)--O (BG)--O (BU)--O Eigenvalues -- -0.78688 -0.51591 -0.50282 -0.46786 -0.43567 1 1 Al 1S 0.00651 0.02869 0.02305 0.00000 -0.00093 2 2S -0.03112 -0.13264 -0.10693 0.00000 0.00411 3 2PX -0.03215 0.00175 0.00194 0.00000 -0.06932 4 2PY -0.01672 0.02834 0.04047 0.00000 0.00883 5 2PZ 0.00000 0.00000 0.00000 -0.07870 0.00000 6 3S 0.06112 0.33949 0.27241 0.00000 -0.01302 7 3PX 0.06242 -0.00144 -0.00241 0.00000 0.18069 8 3PY 0.03132 -0.06892 -0.10001 0.00000 -0.02244 9 3PZ 0.00000 0.00000 0.00000 0.19008 0.00000 10 4S -0.00159 -0.01689 -0.00373 0.00000 -0.00271 11 4PX -0.01569 -0.00080 0.00081 0.00000 0.02740 12 4PY -0.00667 0.01716 -0.00719 0.00000 0.00421 13 4PZ 0.00000 0.00000 0.00000 0.00455 0.00000 14 5D 0 -0.01065 0.01246 -0.02647 0.00000 0.00832 15 5D+1 0.00000 0.00000 0.00000 -0.00117 0.00000 16 5D-1 0.00000 0.00000 0.00000 -0.05251 0.00000 17 5D+2 0.01090 -0.00474 -0.02235 0.00000 -0.00834 18 5D-2 0.01926 -0.00059 -0.00054 0.00000 -0.01115 19 2 Al 1S 0.00651 -0.02869 0.02305 0.00000 0.00093 20 2S -0.03112 0.13264 -0.10693 0.00000 -0.00411 21 2PX 0.03215 0.00175 -0.00194 0.00000 -0.06932 22 2PY 0.01672 0.02834 -0.04047 0.00000 0.00883 23 2PZ 0.00000 0.00000 0.00000 0.07870 0.00000 24 3S 0.06112 -0.33949 0.27241 0.00000 0.01302 25 3PX -0.06242 -0.00144 0.00241 0.00000 0.18069 26 3PY -0.03132 -0.06892 0.10001 0.00000 -0.02244 27 3PZ 0.00000 0.00000 0.00000 -0.19008 0.00000 28 4S -0.00159 0.01689 -0.00373 0.00000 0.00271 29 4PX 0.01569 -0.00080 -0.00081 0.00000 0.02740 30 4PY 0.00667 0.01716 0.00719 0.00000 0.00421 31 4PZ 0.00000 0.00000 0.00000 -0.00455 0.00000 32 5D 0 -0.01065 -0.01246 -0.02647 0.00000 -0.00832 33 5D+1 0.00000 0.00000 0.00000 -0.00117 0.00000 34 5D-1 0.00000 0.00000 0.00000 -0.05251 0.00000 35 5D+2 0.01090 0.00474 -0.02235 0.00000 0.00834 36 5D-2 0.01926 0.00059 -0.00054 0.00000 0.01115 37 3 Cl 1S -0.04266 -0.08076 -0.05556 0.00000 0.05899 38 2S -0.03047 -0.07975 -0.05185 0.00000 0.09012 39 3PX -0.00159 0.07882 0.06119 0.00000 -0.10143 40 3PY 0.00219 -0.05381 -0.04662 0.00000 0.10753 41 3PZ 0.00000 0.00000 0.00000 0.05093 0.00000 42 4PX 0.00314 0.06004 0.05040 0.00000 -0.06851 43 4PY 0.00149 -0.04332 -0.03421 0.00000 0.08931 44 4PZ 0.00000 0.00000 0.00000 0.04569 0.00000 45 4 Cl 1S -0.04266 0.08076 -0.05556 0.00000 -0.05899 46 2S -0.03047 0.07975 -0.05185 0.00000 -0.09012 47 3PX 0.00159 0.07882 -0.06119 0.00000 -0.10143 48 3PY -0.00219 -0.05381 0.04662 0.00000 0.10753 49 3PZ 0.00000 0.00000 0.00000 -0.05093 0.00000 50 4PX -0.00314 0.06004 -0.05040 0.00000 -0.06851 51 4PY -0.00149 -0.04332 0.03421 0.00000 0.08931 52 4PZ 0.00000 0.00000 0.00000 -0.04569 0.00000 53 5 Br 1S 0.19359 0.03738 -0.02459 0.00000 0.02245 54 2S 0.50896 0.11298 -0.07213 0.00000 0.08630 55 3PX 0.04423 -0.06535 0.04886 0.00000 -0.05344 56 3PY 0.02681 -0.04690 0.03916 0.00000 -0.07641 57 3PZ 0.00000 0.00000 0.00000 -0.03732 0.00000 58 4PX 0.01312 -0.04129 0.03494 0.00000 -0.02868 59 4PY 0.00832 -0.03238 0.02189 0.00000 -0.05706 60 4PZ 0.00000 0.00000 0.00000 -0.02865 0.00000 61 6 Br 1S 0.19359 -0.03738 -0.02459 0.00000 -0.02245 62 2S 0.50896 -0.11298 -0.07213 0.00000 -0.08630 63 3PX -0.04423 -0.06535 -0.04886 0.00000 -0.05344 64 3PY -0.02681 -0.04690 -0.03916 0.00000 -0.07641 65 3PZ 0.00000 0.00000 0.00000 0.03732 0.00000 66 4PX -0.01312 -0.04129 -0.03494 0.00000 -0.02868 67 4PY -0.00832 -0.03238 -0.02189 0.00000 -0.05706 68 4PZ 0.00000 0.00000 0.00000 0.02865 0.00000 69 7 Cl 1S -0.03421 0.00000 -0.14752 0.00000 0.00000 70 2S -0.02526 0.00000 -0.15213 0.00000 0.00000 71 3PX 0.00000 0.00014 0.00000 -0.00104 0.28904 72 3PY 0.00000 0.25860 0.00000 0.34213 0.03218 73 3PZ 0.00118 0.00000 -0.27094 0.00000 0.00000 74 4PX 0.00000 -0.00016 0.00000 -0.00122 0.28330 75 4PY 0.00000 0.22919 0.00000 0.29484 0.02912 76 4PZ -0.00146 0.00000 -0.23879 0.00000 0.00000 77 8 Cl 1S -0.03421 0.00000 -0.14752 0.00000 0.00000 78 2S -0.02526 0.00000 -0.15213 0.00000 0.00000 79 3PX 0.00000 0.00014 0.00000 0.00104 0.28904 80 3PY 0.00000 0.25860 0.00000 -0.34213 0.03218 81 3PZ -0.00118 0.00000 0.27094 0.00000 0.00000 82 4PX 0.00000 -0.00016 0.00000 0.00122 0.28330 83 4PY 0.00000 0.22919 0.00000 -0.29484 0.02912 84 4PZ 0.00146 0.00000 0.23879 0.00000 0.00000 21 22 23 24 25 (AG)--O (BU)--O (AU)--O (BG)--O (AG)--O Eigenvalues -- -0.43286 -0.41418 -0.40864 -0.40392 -0.39492 1 1 Al 1S 0.01760 0.01157 0.00000 0.00000 0.00521 2 2S -0.08154 -0.05037 0.00000 0.00000 -0.02383 3 2PX 0.02031 0.00666 0.00000 0.00000 -0.09157 4 2PY -0.07053 -0.07187 0.00000 0.00000 -0.01719 5 2PZ 0.00000 0.00000 0.04567 0.00036 0.00000 6 3S 0.21791 0.15974 0.00000 0.00000 0.06708 7 3PX -0.05041 -0.01439 0.00000 0.00000 0.24693 8 3PY 0.17887 0.18146 0.00000 0.00000 0.04459 9 3PZ 0.00000 0.00000 -0.10625 -0.00055 0.00000 10 4S 0.00231 -0.05650 0.00000 0.00000 -0.00123 11 4PX 0.00779 0.01755 0.00000 0.00000 -0.04983 12 4PY -0.00915 0.01140 0.00000 0.00000 0.00430 13 4PZ 0.00000 0.00000 0.02839 -0.00608 0.00000 14 5D 0 -0.01780 -0.04639 0.00000 0.00000 -0.00244 15 5D+1 0.00000 0.00000 0.00145 0.04082 0.00000 16 5D-1 0.00000 0.00000 0.04260 -0.00264 0.00000 17 5D+2 0.04375 0.03021 0.00000 0.00000 -0.00048 18 5D-2 -0.01265 -0.02011 0.00000 0.00000 0.04494 19 2 Al 1S 0.01760 -0.01157 0.00000 0.00000 0.00521 20 2S -0.08154 0.05037 0.00000 0.00000 -0.02383 21 2PX -0.02031 0.00666 0.00000 0.00000 0.09157 22 2PY 0.07053 -0.07187 0.00000 0.00000 0.01719 23 2PZ 0.00000 0.00000 0.04567 -0.00036 0.00000 24 3S 0.21791 -0.15974 0.00000 0.00000 0.06708 25 3PX 0.05041 -0.01439 0.00000 0.00000 -0.24693 26 3PY -0.17887 0.18146 0.00000 0.00000 -0.04459 27 3PZ 0.00000 0.00000 -0.10625 0.00055 0.00000 28 4S 0.00231 0.05650 0.00000 0.00000 -0.00123 29 4PX -0.00779 0.01755 0.00000 0.00000 0.04983 30 4PY 0.00915 0.01140 0.00000 0.00000 -0.00430 31 4PZ 0.00000 0.00000 0.02839 0.00608 0.00000 32 5D 0 -0.01780 0.04639 0.00000 0.00000 -0.00244 33 5D+1 0.00000 0.00000 -0.00145 0.04082 0.00000 34 5D-1 0.00000 0.00000 -0.04260 -0.00264 0.00000 35 5D+2 0.04375 -0.03021 0.00000 0.00000 -0.00048 36 5D-2 -0.01265 0.02011 0.00000 0.00000 0.04494 37 3 Cl 1S -0.09347 -0.06414 0.00000 0.00000 0.04376 38 2S -0.11643 -0.07378 0.00000 0.00000 0.05561 39 3PX 0.23860 0.23779 0.00000 0.00000 -0.13849 40 3PY -0.08362 -0.03392 0.00000 0.00000 0.16049 41 3PZ 0.00000 0.00000 -0.03562 -0.06663 0.00000 42 4PX 0.18879 0.19900 0.00000 0.00000 -0.10248 43 4PY -0.06015 -0.01974 0.00000 0.00000 0.14298 44 4PZ 0.00000 0.00000 -0.03874 -0.07373 0.00000 45 4 Cl 1S -0.09347 0.06414 0.00000 0.00000 0.04376 46 2S -0.11643 0.07378 0.00000 0.00000 0.05561 47 3PX -0.23860 0.23779 0.00000 0.00000 0.13849 48 3PY 0.08362 -0.03392 0.00000 0.00000 -0.16049 49 3PZ 0.00000 0.00000 -0.03562 0.06663 0.00000 50 4PX -0.18879 0.19900 0.00000 0.00000 0.10248 51 4PY 0.06015 -0.01974 0.00000 0.00000 -0.14298 52 4PZ 0.00000 0.00000 -0.03874 0.07373 0.00000 53 5 Br 1S -0.03114 0.02682 0.00000 0.00000 -0.03943 54 2S -0.10357 0.09067 0.00000 0.00000 -0.13142 55 3PX 0.13762 -0.14671 0.00000 0.00000 0.23646 56 3PY 0.04329 -0.04221 0.00000 0.00000 0.14988 57 3PZ 0.00000 0.00000 -0.02002 -0.03868 0.00000 58 4PX 0.09673 -0.10643 0.00000 0.00000 0.16283 59 4PY 0.02526 -0.02805 0.00000 0.00000 0.11121 60 4PZ 0.00000 0.00000 -0.02107 -0.04597 0.00000 61 6 Br 1S -0.03114 -0.02682 0.00000 0.00000 -0.03943 62 2S -0.10357 -0.09067 0.00000 0.00000 -0.13142 63 3PX -0.13762 -0.14671 0.00000 0.00000 -0.23646 64 3PY -0.04329 -0.04221 0.00000 0.00000 -0.14988 65 3PZ 0.00000 0.00000 -0.02002 0.03868 0.00000 66 4PX -0.09673 -0.10643 0.00000 0.00000 -0.16283 67 4PY -0.02526 -0.02805 0.00000 0.00000 -0.11121 68 4PZ 0.00000 0.00000 -0.02107 0.04597 0.00000 69 7 Cl 1S 0.01253 0.00000 0.06077 0.00000 -0.00307 70 2S 0.02094 0.00000 0.04922 0.00000 0.00159 71 3PX 0.00000 0.07886 0.00000 0.36686 0.00000 72 3PY 0.00000 -0.19438 0.00000 0.00926 0.00000 73 3PZ 0.14731 0.00000 0.38033 0.00000 0.01949 74 4PX 0.00000 0.07689 0.00000 0.38534 0.00000 75 4PY 0.00000 -0.16634 0.00000 0.01058 0.00000 76 4PZ 0.13167 0.00000 0.37151 0.00000 0.01782 77 8 Cl 1S 0.01253 0.00000 -0.06077 0.00000 -0.00307 78 2S 0.02094 0.00000 -0.04922 0.00000 0.00159 79 3PX 0.00000 0.07886 0.00000 -0.36686 0.00000 80 3PY 0.00000 -0.19438 0.00000 -0.00926 0.00000 81 3PZ -0.14731 0.00000 0.38033 0.00000 -0.01949 82 4PX 0.00000 0.07689 0.00000 -0.38534 0.00000 83 4PY 0.00000 -0.16634 0.00000 -0.01058 0.00000 84 4PZ -0.13167 0.00000 0.37151 0.00000 -0.01782 26 27 28 29 30 (BU)--O (AU)--O (AG)--O (BU)--O (BG)--O Eigenvalues -- -0.37865 -0.36178 -0.35843 -0.35511 -0.35376 1 1 Al 1S -0.00394 0.00000 -0.00224 -0.00263 0.00000 2 2S 0.01731 0.00000 0.01325 0.01514 0.00000 3 2PX 0.06390 0.00000 0.00862 0.00739 0.00000 4 2PY 0.01903 0.00000 -0.01092 -0.00892 0.00000 5 2PZ 0.00000 -0.03321 0.00000 0.00000 -0.01567 6 3S -0.05464 0.00000 -0.01561 -0.02196 0.00000 7 3PX -0.17068 0.00000 -0.02438 -0.02317 0.00000 8 3PY -0.05114 0.00000 0.01949 0.02389 0.00000 9 3PZ 0.00000 0.08744 0.00000 0.00000 0.04164 10 4S 0.01676 0.00000 -0.01944 -0.08089 0.00000 11 4PX 0.05713 0.00000 0.02002 0.01782 0.00000 12 4PY -0.00955 0.00000 0.07115 0.11864 0.00000 13 4PZ 0.00000 0.05936 0.00000 0.00000 0.05511 14 5D 0 0.00819 0.00000 0.00222 0.01924 0.00000 15 5D+1 0.00000 -0.02826 0.00000 0.00000 -0.02221 16 5D-1 0.00000 0.02866 0.00000 0.00000 0.03360 17 5D+2 0.00017 0.00000 -0.05492 -0.04901 0.00000 18 5D-2 -0.06617 0.00000 -0.02641 -0.02025 0.00000 19 2 Al 1S 0.00394 0.00000 -0.00224 0.00263 0.00000 20 2S -0.01731 0.00000 0.01325 -0.01514 0.00000 21 2PX 0.06390 0.00000 -0.00862 0.00739 0.00000 22 2PY 0.01903 0.00000 0.01092 -0.00892 0.00000 23 2PZ 0.00000 -0.03321 0.00000 0.00000 0.01567 24 3S 0.05464 0.00000 -0.01561 0.02196 0.00000 25 3PX -0.17068 0.00000 0.02438 -0.02317 0.00000 26 3PY -0.05114 0.00000 -0.01949 0.02389 0.00000 27 3PZ 0.00000 0.08744 0.00000 0.00000 -0.04164 28 4S -0.01676 0.00000 -0.01944 0.08089 0.00000 29 4PX 0.05713 0.00000 -0.02002 0.01782 0.00000 30 4PY -0.00955 0.00000 -0.07115 0.11864 0.00000 31 4PZ 0.00000 0.05936 0.00000 0.00000 -0.05511 32 5D 0 -0.00819 0.00000 0.00222 -0.01924 0.00000 33 5D+1 0.00000 0.02826 0.00000 0.00000 -0.02221 34 5D-1 0.00000 -0.02866 0.00000 0.00000 0.03360 35 5D+2 -0.00017 0.00000 -0.05492 0.04901 0.00000 36 5D-2 0.06617 0.00000 -0.02641 0.02025 0.00000 37 3 Cl 1S -0.02651 0.00000 0.00030 0.00165 0.00000 38 2S -0.02936 0.00000 -0.00450 -0.00251 0.00000 39 3PX 0.13955 0.00000 0.16229 0.13482 0.00000 40 3PY -0.11428 0.00000 0.29514 0.30901 0.00000 41 3PZ 0.00000 0.35112 0.00000 0.00000 0.35361 42 4PX 0.11325 0.00000 0.16291 0.13625 0.00000 43 4PY -0.10166 0.00000 0.29813 0.30470 0.00000 44 4PZ 0.00000 0.35731 0.00000 0.00000 0.36129 45 4 Cl 1S 0.02651 0.00000 0.00030 -0.00165 0.00000 46 2S 0.02936 0.00000 -0.00450 0.00251 0.00000 47 3PX 0.13955 0.00000 -0.16229 0.13482 0.00000 48 3PY -0.11428 0.00000 -0.29514 0.30901 0.00000 49 3PZ 0.00000 0.35112 0.00000 0.00000 -0.35361 50 4PX 0.11325 0.00000 -0.16291 0.13625 0.00000 51 4PY -0.10166 0.00000 -0.29813 0.30470 0.00000 52 4PZ 0.00000 0.35731 0.00000 0.00000 -0.36129 53 5 Br 1S -0.02821 0.00000 0.00602 -0.00539 0.00000 54 2S -0.08940 0.00000 0.00953 -0.00710 0.00000 55 3PX 0.24666 0.00000 -0.02547 0.03469 0.00000 56 3PY 0.10446 0.00000 -0.14024 0.13830 0.00000 57 3PZ 0.00000 0.07550 0.00000 0.00000 -0.05565 58 4PX 0.17986 0.00000 -0.01445 0.02561 0.00000 59 4PY 0.07674 0.00000 -0.11206 0.10425 0.00000 60 4PZ 0.00000 0.05296 0.00000 0.00000 -0.03773 61 6 Br 1S 0.02821 0.00000 0.00602 0.00539 0.00000 62 2S 0.08940 0.00000 0.00953 0.00710 0.00000 63 3PX 0.24666 0.00000 0.02547 0.03469 0.00000 64 3PY 0.10446 0.00000 0.14024 0.13830 0.00000 65 3PZ 0.00000 0.07550 0.00000 0.00000 0.05565 66 4PX 0.17986 0.00000 0.01445 0.02561 0.00000 67 4PY 0.07674 0.00000 0.11206 0.10425 0.00000 68 4PZ 0.00000 0.05296 0.00000 0.00000 0.03773 69 7 Cl 1S 0.00000 -0.02274 0.01459 0.00000 0.00000 70 2S 0.00000 -0.05840 0.05350 0.00000 0.00000 71 3PX 0.19603 0.00000 0.00000 -0.04025 0.07913 72 3PY 0.03611 0.00000 0.00000 0.08329 -0.09359 73 3PZ 0.00000 0.05848 -0.06167 0.00000 0.00000 74 4PX 0.19440 0.00000 0.00000 -0.04128 0.07542 75 4PY 0.03153 0.00000 0.00000 0.10150 -0.10794 76 4PZ 0.00000 0.06101 -0.07380 0.00000 0.00000 77 8 Cl 1S 0.00000 0.02274 0.01459 0.00000 0.00000 78 2S 0.00000 0.05840 0.05350 0.00000 0.00000 79 3PX 0.19603 0.00000 0.00000 -0.04025 -0.07913 80 3PY 0.03611 0.00000 0.00000 0.08329 0.09359 81 3PZ 0.00000 0.05848 0.06167 0.00000 0.00000 82 4PX 0.19440 0.00000 0.00000 -0.04128 -0.07542 83 4PY 0.03153 0.00000 0.00000 0.10150 0.10794 84 4PZ 0.00000 0.06101 0.07380 0.00000 0.00000 31 32 33 34 35 (AU)--O (AG)--O (BG)--O (BU)--O (AG)--V Eigenvalues -- -0.33232 -0.32746 -0.32742 -0.32535 -0.07738 1 1 Al 1S 0.00000 -0.00002 0.00000 -0.00044 0.03546 2 2S 0.00000 -0.00116 0.00000 0.00308 -0.17101 3 2PX 0.00000 -0.00449 0.00000 0.00510 -0.00819 4 2PY 0.00000 0.00949 0.00000 -0.00946 0.01743 5 2PZ -0.02221 0.00000 0.01313 0.00000 0.00000 6 3S 0.00000 -0.00625 0.00000 -0.00170 0.48032 7 3PX 0.00000 0.01362 0.00000 -0.01262 0.02876 8 3PY 0.00000 -0.02417 0.00000 0.02742 -0.05929 9 3PZ 0.06117 0.00000 -0.03663 0.00000 0.00000 10 4S 0.00000 0.00742 0.00000 -0.02766 0.61812 11 4PX 0.00000 0.03403 0.00000 -0.02788 -0.01962 12 4PY 0.00000 -0.02744 0.00000 0.04477 0.05578 13 4PZ 0.02926 0.00000 -0.03138 0.00000 0.00000 14 5D 0 0.00000 -0.00085 0.00000 0.00617 0.05301 15 5D+1 0.04208 0.00000 -0.03125 0.00000 0.00000 16 5D-1 0.01609 0.00000 -0.02327 0.00000 0.00000 17 5D+2 0.00000 0.02550 0.00000 -0.02325 -0.01350 18 5D-2 0.00000 -0.03572 0.00000 0.02349 -0.00180 19 2 Al 1S 0.00000 -0.00002 0.00000 0.00044 0.03546 20 2S 0.00000 -0.00116 0.00000 -0.00308 -0.17101 21 2PX 0.00000 0.00449 0.00000 0.00510 0.00819 22 2PY 0.00000 -0.00949 0.00000 -0.00946 -0.01743 23 2PZ -0.02221 0.00000 -0.01313 0.00000 0.00000 24 3S 0.00000 -0.00625 0.00000 0.00170 0.48032 25 3PX 0.00000 -0.01362 0.00000 -0.01262 -0.02876 26 3PY 0.00000 0.02417 0.00000 0.02742 0.05929 27 3PZ 0.06117 0.00000 0.03663 0.00000 0.00000 28 4S 0.00000 0.00742 0.00000 0.02766 0.61812 29 4PX 0.00000 -0.03403 0.00000 -0.02788 0.01962 30 4PY 0.00000 0.02744 0.00000 0.04477 -0.05578 31 4PZ 0.02926 0.00000 0.03138 0.00000 0.00000 32 5D 0 0.00000 -0.00085 0.00000 -0.00617 0.05301 33 5D+1 -0.04208 0.00000 -0.03125 0.00000 0.00000 34 5D-1 -0.01609 0.00000 -0.02327 0.00000 0.00000 35 5D+2 0.00000 0.02550 0.00000 0.02325 -0.01350 36 5D-2 0.00000 -0.03572 0.00000 -0.02349 -0.00180 37 3 Cl 1S 0.00000 0.00200 0.00000 -0.00283 -0.08535 38 2S 0.00000 0.01594 0.00000 -0.01649 -0.21852 39 3PX 0.00000 0.09798 0.00000 -0.08255 -0.12924 40 3PY 0.00000 0.08387 0.00000 -0.08621 0.07010 41 3PZ -0.08976 0.00000 0.06037 0.00000 0.00000 42 4PX 0.00000 0.10110 0.00000 -0.08762 -0.20924 43 4PY 0.00000 0.09380 0.00000 -0.09714 0.10839 44 4PZ -0.10414 0.00000 0.07163 0.00000 0.00000 45 4 Cl 1S 0.00000 0.00200 0.00000 0.00283 -0.08535 46 2S 0.00000 0.01594 0.00000 0.01649 -0.21852 47 3PX 0.00000 -0.09798 0.00000 -0.08255 0.12924 48 3PY 0.00000 -0.08387 0.00000 -0.08621 -0.07010 49 3PZ -0.08976 0.00000 -0.06037 0.00000 0.00000 50 4PX 0.00000 -0.10110 0.00000 -0.08762 0.20924 51 4PY 0.00000 -0.09380 0.00000 -0.09714 -0.10839 52 4PZ -0.10414 0.00000 -0.07163 0.00000 0.00000 53 5 Br 1S 0.00000 -0.00022 0.00000 -0.00088 -0.04942 54 2S 0.00000 -0.00539 0.00000 -0.00604 -0.24981 55 3PX 0.00000 -0.20801 0.00000 -0.18163 -0.15331 56 3PY 0.00000 0.30272 0.00000 0.31767 -0.09544 57 3PZ 0.37051 0.00000 0.37585 0.00000 0.00000 58 4PX 0.00000 -0.18914 0.00000 -0.16718 -0.24817 59 4PY 0.00000 0.28163 0.00000 0.28996 -0.13683 60 4PZ 0.34871 0.00000 0.35153 0.00000 0.00000 61 6 Br 1S 0.00000 -0.00022 0.00000 0.00088 -0.04942 62 2S 0.00000 -0.00539 0.00000 0.00604 -0.24981 63 3PX 0.00000 0.20801 0.00000 -0.18163 0.15331 64 3PY 0.00000 -0.30272 0.00000 0.31767 0.09544 65 3PZ 0.37051 0.00000 -0.37585 0.00000 0.00000 66 4PX 0.00000 0.18914 0.00000 -0.16718 0.24817 67 4PY 0.00000 -0.28163 0.00000 0.28996 0.13683 68 4PZ 0.34871 0.00000 -0.35153 0.00000 0.00000 69 7 Cl 1S -0.01657 -0.00737 0.00000 0.00000 -0.14260 70 2S -0.03645 -0.02403 0.00000 0.00000 -0.31663 71 3PX 0.00000 0.00000 0.07136 0.08036 0.00000 72 3PY 0.00000 0.00000 0.05719 0.02670 0.00000 73 3PZ 0.02162 0.02131 0.00000 0.00000 0.14411 74 4PX 0.00000 0.00000 0.06769 0.08709 0.00000 75 4PY 0.00000 0.00000 0.06810 0.03594 0.00000 76 4PZ 0.02618 0.02797 0.00000 0.00000 0.25939 77 8 Cl 1S 0.01657 -0.00737 0.00000 0.00000 -0.14260 78 2S 0.03645 -0.02403 0.00000 0.00000 -0.31663 79 3PX 0.00000 0.00000 -0.07136 0.08036 0.00000 80 3PY 0.00000 0.00000 -0.05719 0.02670 0.00000 81 3PZ 0.02162 -0.02131 0.00000 0.00000 -0.14411 82 4PX 0.00000 0.00000 -0.06769 0.08709 0.00000 83 4PY 0.00000 0.00000 -0.06810 0.03594 0.00000 84 4PZ 0.02618 -0.02797 0.00000 0.00000 -0.25939 36 37 38 39 40 (BU)--V (AU)--V (BU)--V (AG)--V (BG)--V Eigenvalues -- -0.05390 -0.03683 0.01239 0.01780 0.02068 1 1 Al 1S 0.04403 0.00000 -0.00931 -0.00084 0.00000 2 2S -0.17976 0.00000 -0.00123 0.01345 0.00000 3 2PX -0.01257 0.00000 0.01751 0.01508 0.00000 4 2PY 0.04546 0.00000 -0.13662 -0.12218 0.00000 5 2PZ 0.00000 -0.15321 0.00000 0.00000 -0.14310 6 3S 0.75549 0.00000 -0.34863 0.03090 0.00000 7 3PX 0.04720 0.00000 -0.06532 -0.05409 0.00000 8 3PY -0.17394 0.00000 0.50337 0.40668 0.00000 9 3PZ 0.00000 0.52177 0.00000 0.00000 0.50215 10 4S 0.35704 0.00000 0.39602 0.05840 0.00000 11 4PX 0.00087 0.00000 -0.14380 -0.14897 0.00000 12 4PY 0.03584 0.00000 0.68954 0.66996 0.00000 13 4PZ 0.00000 0.45970 0.00000 0.00000 0.64269 14 5D 0 0.00706 0.00000 0.05193 0.08272 0.00000 15 5D+1 0.00000 0.00740 0.00000 0.00000 0.00888 16 5D-1 0.00000 0.02824 0.00000 0.00000 0.07985 17 5D+2 -0.03005 0.00000 -0.03155 -0.04800 0.00000 18 5D-2 -0.00071 0.00000 0.01778 0.01533 0.00000 19 2 Al 1S -0.04403 0.00000 0.00931 -0.00084 0.00000 20 2S 0.17976 0.00000 0.00123 0.01345 0.00000 21 2PX -0.01257 0.00000 0.01751 -0.01508 0.00000 22 2PY 0.04546 0.00000 -0.13662 0.12218 0.00000 23 2PZ 0.00000 -0.15321 0.00000 0.00000 0.14310 24 3S -0.75549 0.00000 0.34863 0.03090 0.00000 25 3PX 0.04720 0.00000 -0.06532 0.05409 0.00000 26 3PY -0.17394 0.00000 0.50337 -0.40668 0.00000 27 3PZ 0.00000 0.52177 0.00000 0.00000 -0.50215 28 4S -0.35704 0.00000 -0.39602 0.05840 0.00000 29 4PX 0.00087 0.00000 -0.14380 0.14897 0.00000 30 4PY 0.03584 0.00000 0.68954 -0.66996 0.00000 31 4PZ 0.00000 0.45970 0.00000 0.00000 -0.64269 32 5D 0 -0.00706 0.00000 -0.05193 0.08272 0.00000 33 5D+1 0.00000 -0.00740 0.00000 0.00000 0.00888 34 5D-1 0.00000 -0.02824 0.00000 0.00000 0.07985 35 5D+2 0.03005 0.00000 0.03155 -0.04800 0.00000 36 5D-2 0.00071 0.00000 -0.01778 0.01533 0.00000 37 3 Cl 1S -0.07175 0.00000 -0.08833 -0.05742 0.00000 38 2S -0.15569 0.00000 -0.33269 -0.23729 0.00000 39 3PX -0.12407 0.00000 -0.08572 -0.09211 0.00000 40 3PY 0.06509 0.00000 -0.05082 -0.07500 0.00000 41 3PZ 0.00000 -0.12170 0.00000 0.00000 -0.11863 42 4PX -0.19044 0.00000 -0.20313 -0.18134 0.00000 43 4PY 0.10496 0.00000 -0.06993 -0.11085 0.00000 44 4PZ 0.00000 -0.19683 0.00000 0.00000 -0.20368 45 4 Cl 1S 0.07175 0.00000 0.08833 -0.05742 0.00000 46 2S 0.15569 0.00000 0.33269 -0.23729 0.00000 47 3PX -0.12407 0.00000 -0.08572 0.09211 0.00000 48 3PY 0.06509 0.00000 -0.05082 0.07500 0.00000 49 3PZ 0.00000 -0.12170 0.00000 0.00000 0.11863 50 4PX -0.19044 0.00000 -0.20313 0.18134 0.00000 51 4PY 0.10496 0.00000 -0.06993 0.11085 0.00000 52 4PZ 0.00000 -0.19683 0.00000 0.00000 0.20368 53 5 Br 1S 0.04365 0.00000 0.03524 -0.01952 0.00000 54 2S 0.20588 0.00000 0.22952 -0.13172 0.00000 55 3PX 0.14627 0.00000 0.09015 -0.09130 0.00000 56 3PY 0.08811 0.00000 -0.07513 0.09078 0.00000 57 3PZ 0.00000 -0.12730 0.00000 0.00000 0.12224 58 4PX 0.23245 0.00000 0.20744 -0.17672 0.00000 59 4PY 0.14237 0.00000 -0.12095 0.15403 0.00000 60 4PZ 0.00000 -0.20024 0.00000 0.00000 0.21077 61 6 Br 1S -0.04365 0.00000 -0.03524 -0.01952 0.00000 62 2S -0.20588 0.00000 -0.22952 -0.13172 0.00000 63 3PX 0.14627 0.00000 0.09015 0.09130 0.00000 64 3PY 0.08811 0.00000 -0.07513 -0.09078 0.00000 65 3PZ 0.00000 -0.12730 0.00000 0.00000 -0.12224 66 4PX 0.23245 0.00000 0.20744 0.17672 0.00000 67 4PY 0.14237 0.00000 -0.12095 -0.15403 0.00000 68 4PZ 0.00000 -0.20024 0.00000 0.00000 -0.21077 69 7 Cl 1S 0.00000 -0.13687 0.00000 0.11683 0.00000 70 2S 0.00000 -0.39462 0.00000 0.43725 0.00000 71 3PX -0.00771 0.00000 0.03473 0.00000 -0.00204 72 3PY -0.21532 0.00000 0.02252 0.00000 -0.19212 73 3PZ 0.00000 0.03649 0.00000 -0.16556 0.00000 74 4PX -0.00525 0.00000 0.05633 0.00000 0.00094 75 4PY -0.35731 0.00000 0.14247 0.00000 -0.35953 76 4PZ 0.00000 0.11104 0.00000 -0.29335 0.00000 77 8 Cl 1S 0.00000 0.13687 0.00000 0.11683 0.00000 78 2S 0.00000 0.39462 0.00000 0.43725 0.00000 79 3PX -0.00771 0.00000 0.03473 0.00000 0.00204 80 3PY -0.21532 0.00000 0.02252 0.00000 0.19212 81 3PZ 0.00000 0.03649 0.00000 0.16556 0.00000 82 4PX -0.00525 0.00000 0.05633 0.00000 -0.00094 83 4PY -0.35731 0.00000 0.14247 0.00000 0.35953 84 4PZ 0.00000 0.11104 0.00000 0.29335 0.00000 41 42 43 44 45 (BU)--V (AG)--V (AG)--V (BU)--V (BG)--V Eigenvalues -- 0.03162 0.05281 0.08767 0.13069 0.13257 1 1 Al 1S -0.00449 0.00204 -0.03816 -0.01559 0.00000 2 2S 0.00856 0.00755 0.01969 0.01508 0.00000 3 2PX -0.08834 -0.12629 0.00365 0.07108 0.00000 4 2PY -0.02859 -0.02314 0.01890 0.16829 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.17520 6 3S -0.12664 0.10680 -1.31379 -0.51007 0.00000 7 3PX 0.29915 0.46252 -0.04185 -0.37621 0.00000 8 3PY 0.10764 0.08649 -0.08910 -0.85219 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.90323 10 4S 0.10084 -0.18014 1.46238 0.15604 0.00000 11 4PX 0.74221 0.98060 0.19898 0.26227 0.00000 12 4PY 0.06624 0.04019 0.10765 1.08077 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 1.15129 14 5D 0 0.00828 0.00863 -0.00335 -0.01702 0.00000 15 5D+1 0.00000 0.00000 0.00000 0.00000 -0.00272 16 5D-1 0.00000 0.00000 0.00000 0.00000 0.05660 17 5D+2 0.00349 0.00626 -0.00584 0.01103 0.00000 18 5D-2 -0.10186 -0.10397 -0.02422 0.00759 0.00000 19 2 Al 1S 0.00449 0.00204 -0.03816 0.01559 0.00000 20 2S -0.00856 0.00755 0.01969 -0.01508 0.00000 21 2PX -0.08834 0.12629 -0.00365 0.07108 0.00000 22 2PY -0.02859 0.02314 -0.01890 0.16829 0.00000 23 2PZ 0.00000 0.00000 0.00000 0.00000 -0.17520 24 3S 0.12664 0.10680 -1.31379 0.51007 0.00000 25 3PX 0.29915 -0.46252 0.04185 -0.37621 0.00000 26 3PY 0.10764 -0.08649 0.08910 -0.85219 0.00000 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.90323 28 4S -0.10084 -0.18014 1.46238 -0.15604 0.00000 29 4PX 0.74221 -0.98060 -0.19898 0.26227 0.00000 30 4PY 0.06624 -0.04019 -0.10765 1.08077 0.00000 31 4PZ 0.00000 0.00000 0.00000 0.00000 -1.15129 32 5D 0 -0.00828 0.00863 -0.00335 0.01702 0.00000 33 5D+1 0.00000 0.00000 0.00000 0.00000 -0.00272 34 5D-1 0.00000 0.00000 0.00000 0.00000 0.05660 35 5D+2 -0.00349 0.00626 -0.00584 -0.01103 0.00000 36 5D-2 0.10186 -0.10397 -0.02422 -0.00759 0.00000 37 3 Cl 1S 0.08487 0.11702 -0.01762 -0.01526 0.00000 38 2S 0.31577 0.46957 -0.13364 -0.09602 0.00000 39 3PX 0.00892 0.02740 0.06452 0.03206 0.00000 40 3PY -0.10585 -0.09775 -0.02308 -0.01431 0.00000 41 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02821 42 4PX 0.06964 0.12553 0.06117 0.02029 0.00000 43 4PY -0.18818 -0.21051 -0.05257 -0.07743 0.00000 44 4PZ 0.00000 0.00000 0.00000 0.00000 -0.09039 45 4 Cl 1S -0.08487 0.11702 -0.01762 0.01526 0.00000 46 2S -0.31577 0.46957 -0.13364 0.09602 0.00000 47 3PX 0.00892 -0.02740 -0.06452 0.03206 0.00000 48 3PY -0.10585 0.09775 0.02308 -0.01431 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.02821 50 4PX 0.06964 -0.12553 -0.06117 0.02029 0.00000 51 4PY -0.18818 0.21051 0.05257 -0.07743 0.00000 52 4PZ 0.00000 0.00000 0.00000 0.00000 0.09039 53 5 Br 1S 0.06221 -0.07008 -0.02994 0.00558 0.00000 54 2S 0.41702 -0.47191 -0.28071 0.15164 0.00000 55 3PX 0.02379 -0.05636 0.06773 -0.08727 0.00000 56 3PY 0.08870 -0.08265 0.00737 -0.03971 0.00000 57 3PZ 0.00000 0.00000 0.00000 0.00000 0.03892 58 4PX 0.13926 -0.18787 0.03609 -0.17268 0.00000 59 4PY 0.18751 -0.23041 0.01528 -0.18531 0.00000 60 4PZ 0.00000 0.00000 0.00000 0.00000 0.11350 61 6 Br 1S -0.06221 -0.07008 -0.02994 -0.00558 0.00000 62 2S -0.41702 -0.47191 -0.28071 -0.15164 0.00000 63 3PX 0.02379 0.05636 -0.06773 -0.08727 0.00000 64 3PY 0.08870 0.08265 -0.00737 -0.03971 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 -0.03892 66 4PX 0.13926 0.18787 -0.03609 -0.17268 0.00000 67 4PY 0.18751 0.23041 -0.01528 -0.18531 0.00000 68 4PZ 0.00000 0.00000 0.00000 0.00000 -0.11350 69 7 Cl 1S 0.00000 0.02968 -0.04590 0.00000 0.00000 70 2S 0.00000 0.10056 -0.32368 0.00000 0.00000 71 3PX -0.19001 0.00000 0.00000 0.00387 0.00242 72 3PY 0.01503 0.00000 0.00000 -0.05110 0.06108 73 3PZ 0.00000 -0.02134 -0.09095 0.00000 0.00000 74 4PX -0.27365 0.00000 0.00000 -0.02773 0.00036 75 4PY 0.04384 0.00000 0.00000 -0.11770 0.04393 76 4PZ 0.00000 -0.05538 0.00803 0.00000 0.00000 77 8 Cl 1S 0.00000 0.02968 -0.04590 0.00000 0.00000 78 2S 0.00000 0.10056 -0.32368 0.00000 0.00000 79 3PX -0.19001 0.00000 0.00000 0.00387 -0.00242 80 3PY 0.01503 0.00000 0.00000 -0.05110 -0.06108 81 3PZ 0.00000 0.02134 0.09095 0.00000 0.00000 82 4PX -0.27365 0.00000 0.00000 -0.02773 -0.00036 83 4PY 0.04384 0.00000 0.00000 -0.11770 -0.04393 84 4PZ 0.00000 0.05538 -0.00803 0.00000 0.00000 46 47 48 49 50 (AU)--V (BU)--V (AG)--V (AG)--V (BU)--V Eigenvalues -- 0.14598 0.16052 0.17807 0.19078 0.19645 1 1 Al 1S 0.00000 -0.00971 -0.00564 0.00142 -0.01840 2 2S 0.00000 0.00699 -0.00911 -0.01398 -0.12353 3 2PX 0.00000 -0.18590 -0.10332 0.15188 0.01673 4 2PY 0.00000 0.05749 -0.15367 -0.10685 -0.01747 5 2PZ 0.16765 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 -0.32850 -0.25312 -0.01292 -1.24262 7 3PX 0.00000 0.99916 0.58749 -0.85793 -0.08871 8 3PY 0.00000 -0.29047 0.87249 0.60950 0.22796 9 3PZ -0.88708 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 0.31306 0.20274 -0.02670 3.55071 11 4PX 0.00000 -0.74903 -0.82751 1.16752 0.04502 12 4PY 0.00000 0.26333 -0.85666 -0.62980 -2.27230 13 4PZ 1.01308 0.00000 0.00000 0.00000 0.00000 14 5D 0 0.00000 -0.02078 0.01009 0.03645 0.07339 15 5D+1 -0.00393 0.00000 0.00000 0.00000 0.00000 16 5D-1 -0.02871 0.00000 0.00000 0.00000 0.00000 17 5D+2 0.00000 0.03515 0.03222 -0.00112 0.12577 18 5D-2 0.00000 -0.08850 -0.02461 0.07458 0.00759 19 2 Al 1S 0.00000 0.00971 -0.00564 0.00142 0.01840 20 2S 0.00000 -0.00699 -0.00911 -0.01398 0.12353 21 2PX 0.00000 -0.18590 0.10332 -0.15188 0.01673 22 2PY 0.00000 0.05749 0.15367 0.10685 -0.01747 23 2PZ 0.16765 0.00000 0.00000 0.00000 0.00000 24 3S 0.00000 0.32850 -0.25312 -0.01292 1.24262 25 3PX 0.00000 0.99916 -0.58749 0.85793 -0.08871 26 3PY 0.00000 -0.29047 -0.87249 -0.60950 0.22796 27 3PZ -0.88708 0.00000 0.00000 0.00000 0.00000 28 4S 0.00000 -0.31306 0.20274 -0.02670 -3.55071 29 4PX 0.00000 -0.74903 0.82751 -1.16752 0.04502 30 4PY 0.00000 0.26333 0.85666 0.62980 -2.27230 31 4PZ 1.01308 0.00000 0.00000 0.00000 0.00000 32 5D 0 0.00000 0.02078 0.01009 0.03645 -0.07339 33 5D+1 0.00393 0.00000 0.00000 0.00000 0.00000 34 5D-1 0.02871 0.00000 0.00000 0.00000 0.00000 35 5D+2 0.00000 -0.03515 0.03222 -0.00112 -0.12577 36 5D-2 0.00000 0.08850 -0.02461 0.07458 -0.00759 37 3 Cl 1S 0.00000 0.00714 -0.03139 0.01330 -0.03524 38 2S 0.00000 -0.10686 -0.14199 0.25053 -0.16883 39 3PX 0.00000 0.11968 0.04006 -0.08950 0.05694 40 3PY 0.00000 -0.04503 0.03243 0.11018 0.10340 41 3PZ -0.03248 0.00000 0.00000 0.00000 0.00000 42 4PX 0.00000 0.26063 0.03758 -0.21725 0.00039 43 4PY 0.00000 -0.13387 0.06318 0.11866 0.26353 44 4PZ -0.06851 0.00000 0.00000 0.00000 0.00000 45 4 Cl 1S 0.00000 -0.00714 -0.03139 0.01330 0.03524 46 2S 0.00000 0.10686 -0.14199 0.25053 0.16883 47 3PX 0.00000 0.11968 -0.04006 0.08950 0.05694 48 3PY 0.00000 -0.04503 -0.03243 -0.11018 0.10340 49 3PZ -0.03248 0.00000 0.00000 0.00000 0.00000 50 4PX 0.00000 0.26063 -0.03758 0.21725 0.00039 51 4PY 0.00000 -0.13387 -0.06318 -0.11866 0.26353 52 4PZ -0.06851 0.00000 0.00000 0.00000 0.00000 53 5 Br 1S 0.00000 0.00678 0.00790 -0.02019 0.01901 54 2S 0.00000 -0.01349 0.19781 -0.19932 0.14459 55 3PX 0.00000 0.04777 -0.03778 0.06255 -0.08642 56 3PY 0.00000 0.00892 -0.12889 -0.01085 0.09076 57 3PZ -0.04825 0.00000 0.00000 0.00000 0.00000 58 4PX 0.00000 0.17039 -0.18634 0.07889 -0.01760 59 4PY 0.00000 0.07817 -0.11015 -0.04981 0.28498 60 4PZ -0.08344 0.00000 0.00000 0.00000 0.00000 61 6 Br 1S 0.00000 -0.00678 0.00790 -0.02019 -0.01901 62 2S 0.00000 0.01349 0.19781 -0.19932 -0.14459 63 3PX 0.00000 0.04777 0.03778 -0.06255 -0.08642 64 3PY 0.00000 0.00892 0.12889 0.01085 0.09076 65 3PZ -0.04825 0.00000 0.00000 0.00000 0.00000 66 4PX 0.00000 0.17039 0.18634 -0.07889 -0.01760 67 4PY 0.00000 0.07817 0.11015 0.04981 0.28498 68 4PZ -0.08344 0.00000 0.00000 0.00000 0.00000 69 7 Cl 1S -0.02702 0.00000 0.00994 0.00189 0.00000 70 2S -0.31166 0.00000 -0.26645 -0.16982 0.00000 71 3PX 0.00000 -0.02235 0.00000 0.00000 0.00979 72 3PY 0.00000 -0.01134 0.00000 0.00000 -0.13724 73 3PZ -0.12931 0.00000 -0.12655 -0.07509 0.00000 74 4PX 0.00000 0.07484 0.00000 0.00000 -0.00021 75 4PY 0.00000 -0.04521 0.00000 0.00000 -0.34113 76 4PZ -0.18030 0.00000 -0.08931 -0.04354 0.00000 77 8 Cl 1S 0.02702 0.00000 0.00994 0.00189 0.00000 78 2S 0.31166 0.00000 -0.26645 -0.16982 0.00000 79 3PX 0.00000 -0.02235 0.00000 0.00000 0.00979 80 3PY 0.00000 -0.01134 0.00000 0.00000 -0.13724 81 3PZ -0.12931 0.00000 0.12655 0.07509 0.00000 82 4PX 0.00000 0.07484 0.00000 0.00000 -0.00021 83 4PY 0.00000 -0.04521 0.00000 0.00000 -0.34113 84 4PZ -0.18030 0.00000 0.08931 0.04354 0.00000 51 52 53 54 55 (AG)--V (AU)--V (BU)--V (AG)--V (BG)--V Eigenvalues -- 0.33046 0.37299 0.37626 0.37666 0.38061 1 1 Al 1S -0.00112 0.00000 0.00214 -0.00099 0.00000 2 2S 0.00642 0.00000 0.02061 -0.01746 0.00000 3 2PX 0.00544 0.00000 -0.03392 0.03629 0.00000 4 2PY 0.03407 0.00000 -0.01148 0.00889 0.00000 5 2PZ 0.00000 0.00349 0.00000 0.00000 0.00269 6 3S -0.01616 0.00000 0.20083 -0.13815 0.00000 7 3PX -0.05516 0.00000 0.34099 -0.36618 0.00000 8 3PY -0.19161 0.00000 0.13114 -0.13261 0.00000 9 3PZ 0.00000 -0.01692 0.00000 0.00000 -0.01040 10 4S -0.12836 0.00000 0.08408 -0.19464 0.00000 11 4PX -0.02851 0.00000 0.16820 -0.02687 0.00000 12 4PY 0.03252 0.00000 0.13517 -0.12421 0.00000 13 4PZ 0.00000 -0.02777 0.00000 0.00000 -0.04294 14 5D 0 0.53621 0.00000 -0.24066 0.13335 0.00000 15 5D+1 0.00000 0.68334 0.00000 0.00000 0.61819 16 5D-1 0.00000 0.01532 0.00000 0.00000 -0.00343 17 5D+2 0.38710 0.00000 0.20939 -0.34469 0.00000 18 5D-2 -0.06865 0.00000 0.45375 -0.44259 0.00000 19 2 Al 1S -0.00112 0.00000 -0.00214 -0.00099 0.00000 20 2S 0.00642 0.00000 -0.02061 -0.01746 0.00000 21 2PX -0.00544 0.00000 -0.03392 -0.03629 0.00000 22 2PY -0.03407 0.00000 -0.01148 -0.00889 0.00000 23 2PZ 0.00000 0.00349 0.00000 0.00000 -0.00269 24 3S -0.01616 0.00000 -0.20083 -0.13815 0.00000 25 3PX 0.05516 0.00000 0.34099 0.36618 0.00000 26 3PY 0.19161 0.00000 0.13114 0.13261 0.00000 27 3PZ 0.00000 -0.01692 0.00000 0.00000 0.01040 28 4S -0.12836 0.00000 -0.08408 -0.19464 0.00000 29 4PX 0.02851 0.00000 0.16820 0.02687 0.00000 30 4PY -0.03252 0.00000 0.13517 0.12421 0.00000 31 4PZ 0.00000 -0.02777 0.00000 0.00000 0.04294 32 5D 0 0.53621 0.00000 0.24066 0.13335 0.00000 33 5D+1 0.00000 -0.68334 0.00000 0.00000 0.61819 34 5D-1 0.00000 -0.01532 0.00000 0.00000 -0.00343 35 5D+2 0.38710 0.00000 -0.20939 -0.34469 0.00000 36 5D-2 -0.06865 0.00000 -0.45375 -0.44259 0.00000 37 3 Cl 1S 0.01611 0.00000 0.03039 -0.01143 0.00000 38 2S 0.03145 0.00000 0.07753 -0.01871 0.00000 39 3PX 0.04494 0.00000 0.02526 -0.04675 0.00000 40 3PY 0.05987 0.00000 0.04522 -0.07621 0.00000 41 3PZ 0.00000 0.15517 0.00000 0.00000 0.16570 42 4PX 0.04949 0.00000 0.08789 -0.07688 0.00000 43 4PY 0.00245 0.00000 -0.06080 0.05037 0.00000 44 4PZ 0.00000 0.01371 0.00000 0.00000 -0.00256 45 4 Cl 1S 0.01611 0.00000 -0.03039 -0.01143 0.00000 46 2S 0.03145 0.00000 -0.07753 -0.01871 0.00000 47 3PX -0.04494 0.00000 0.02526 0.04675 0.00000 48 3PY -0.05987 0.00000 0.04522 0.07621 0.00000 49 3PZ 0.00000 0.15517 0.00000 0.00000 -0.16570 50 4PX -0.04949 0.00000 0.08789 0.07688 0.00000 51 4PY -0.00245 0.00000 -0.06080 -0.05037 0.00000 52 4PZ 0.00000 0.01371 0.00000 0.00000 0.00256 53 5 Br 1S 0.02313 0.00000 0.07402 0.06752 0.00000 54 2S 0.11158 0.00000 0.36469 0.32264 0.00000 55 3PX -0.00177 0.00000 -0.41244 -0.39581 0.00000 56 3PY -0.13489 0.00000 -0.24353 -0.25556 0.00000 57 3PZ 0.00000 -0.22038 0.00000 0.00000 0.23685 58 4PX 0.19112 0.00000 0.85018 0.82015 0.00000 59 4PY 0.13361 0.00000 0.48740 0.49541 0.00000 60 4PZ 0.00000 0.09461 0.00000 0.00000 -0.12408 61 6 Br 1S 0.02313 0.00000 -0.07402 0.06752 0.00000 62 2S 0.11158 0.00000 -0.36469 0.32264 0.00000 63 3PX 0.00177 0.00000 -0.41244 0.39581 0.00000 64 3PY 0.13489 0.00000 -0.24353 0.25556 0.00000 65 3PZ 0.00000 -0.22038 0.00000 0.00000 -0.23685 66 4PX -0.19112 0.00000 0.85018 -0.82015 0.00000 67 4PY -0.13361 0.00000 0.48740 -0.49541 0.00000 68 4PZ 0.00000 0.09461 0.00000 0.00000 0.12408 69 7 Cl 1S -0.00033 0.00795 0.00000 -0.04396 0.00000 70 2S 0.02454 0.02082 0.00000 -0.05422 0.00000 71 3PX 0.00000 0.00000 0.12611 0.00000 -0.29326 72 3PY 0.00000 0.00000 0.06992 0.00000 0.00583 73 3PZ -0.18594 0.00506 0.00000 0.03278 0.00000 74 4PX 0.00000 0.00000 -0.11091 0.00000 0.14226 75 4PY 0.00000 0.00000 0.03552 0.00000 0.00839 76 4PZ 0.05482 -0.01453 0.00000 0.10243 0.00000 77 8 Cl 1S -0.00033 -0.00795 0.00000 -0.04396 0.00000 78 2S 0.02454 -0.02082 0.00000 -0.05422 0.00000 79 3PX 0.00000 0.00000 0.12611 0.00000 0.29326 80 3PY 0.00000 0.00000 0.06992 0.00000 -0.00583 81 3PZ 0.18594 0.00506 0.00000 -0.03278 0.00000 82 4PX 0.00000 0.00000 -0.11091 0.00000 -0.14226 83 4PY 0.00000 0.00000 0.03552 0.00000 -0.00839 84 4PZ -0.05482 -0.01453 0.00000 -0.10243 0.00000 56 57 58 59 60 (BU)--V (BG)--V (AG)--V (BU)--V (AU)--V Eigenvalues -- 0.46930 0.47463 0.47871 0.48634 0.49371 1 1 Al 1S -0.00575 0.00000 -0.00526 -0.00758 0.00000 2 2S -0.05909 0.00000 0.00132 -0.01021 0.00000 3 2PX 0.00070 0.00000 -0.06199 -0.06068 0.00000 4 2PY -0.00167 0.00000 0.04310 0.04179 0.00000 5 2PZ 0.00000 0.02133 0.00000 0.00000 0.04035 6 3S -0.47747 0.00000 -0.21515 -0.36857 0.00000 7 3PX -0.00598 0.00000 0.48055 0.45316 0.00000 8 3PY 0.05857 0.00000 -0.33086 -0.30299 0.00000 9 3PZ 0.00000 -0.08854 0.00000 0.00000 -0.24727 10 4S 1.49047 0.00000 -0.15835 0.08537 0.00000 11 4PX -0.04809 0.00000 0.03800 0.11424 0.00000 12 4PY -0.83484 0.00000 -0.16606 -0.21359 0.00000 13 4PZ 0.00000 -0.29995 0.00000 0.00000 -0.05929 14 5D 0 -0.47310 0.00000 0.37436 0.41033 0.00000 15 5D+1 0.00000 0.06011 0.00000 0.00000 -0.07780 16 5D-1 0.00000 0.76648 0.00000 0.00000 0.75035 17 5D+2 -0.52969 0.00000 -0.47574 -0.43633 0.00000 18 5D-2 -0.02135 0.00000 0.46595 0.46103 0.00000 19 2 Al 1S 0.00575 0.00000 -0.00526 0.00758 0.00000 20 2S 0.05909 0.00000 0.00132 0.01021 0.00000 21 2PX 0.00070 0.00000 0.06199 -0.06068 0.00000 22 2PY -0.00167 0.00000 -0.04310 0.04179 0.00000 23 2PZ 0.00000 -0.02133 0.00000 0.00000 0.04035 24 3S 0.47747 0.00000 -0.21515 0.36857 0.00000 25 3PX -0.00598 0.00000 -0.48055 0.45316 0.00000 26 3PY 0.05857 0.00000 0.33086 -0.30299 0.00000 27 3PZ 0.00000 0.08854 0.00000 0.00000 -0.24727 28 4S -1.49047 0.00000 -0.15835 -0.08537 0.00000 29 4PX -0.04809 0.00000 -0.03800 0.11424 0.00000 30 4PY -0.83484 0.00000 0.16606 -0.21359 0.00000 31 4PZ 0.00000 0.29995 0.00000 0.00000 -0.05929 32 5D 0 0.47310 0.00000 0.37436 -0.41033 0.00000 33 5D+1 0.00000 0.06011 0.00000 0.00000 0.07780 34 5D-1 0.00000 0.76648 0.00000 0.00000 -0.75035 35 5D+2 0.52969 0.00000 -0.47574 0.43633 0.00000 36 5D-2 0.02135 0.00000 0.46595 -0.46103 0.00000 37 3 Cl 1S -0.02958 0.00000 0.16850 0.17226 0.00000 38 2S -0.10386 0.00000 0.39702 0.39616 0.00000 39 3PX 0.02147 0.00000 -0.16108 -0.18999 0.00000 40 3PY 0.03331 0.00000 0.12009 0.09817 0.00000 41 3PZ 0.00000 0.02212 0.00000 0.00000 -0.06449 42 4PX -0.05375 0.00000 0.73631 0.76016 0.00000 43 4PY -0.00034 0.00000 -0.40728 -0.39397 0.00000 44 4PZ 0.00000 -0.01813 0.00000 0.00000 0.01357 45 4 Cl 1S 0.02958 0.00000 0.16850 -0.17226 0.00000 46 2S 0.10386 0.00000 0.39702 -0.39616 0.00000 47 3PX 0.02147 0.00000 0.16108 -0.18999 0.00000 48 3PY 0.03331 0.00000 -0.12009 0.09817 0.00000 49 3PZ 0.00000 -0.02212 0.00000 0.00000 -0.06449 50 4PX -0.05375 0.00000 -0.73631 0.76016 0.00000 51 4PY -0.00034 0.00000 0.40728 -0.39397 0.00000 52 4PZ 0.00000 0.01813 0.00000 0.00000 0.01357 53 5 Br 1S 0.00943 0.00000 0.00506 0.00047 0.00000 54 2S 0.06624 0.00000 0.02842 0.01874 0.00000 55 3PX -0.09437 0.00000 -0.08355 0.10531 0.00000 56 3PY 0.17864 0.00000 0.08579 -0.01340 0.00000 57 3PZ 0.00000 -0.20416 0.00000 0.00000 -0.30186 58 4PX 0.12729 0.00000 0.07102 -0.10223 0.00000 59 4PY -0.13786 0.00000 -0.07056 0.00614 0.00000 60 4PZ 0.00000 0.21506 0.00000 0.00000 0.29274 61 6 Br 1S -0.00943 0.00000 0.00506 -0.00047 0.00000 62 2S -0.06624 0.00000 0.02842 -0.01874 0.00000 63 3PX -0.09437 0.00000 0.08355 0.10531 0.00000 64 3PY 0.17864 0.00000 -0.08579 -0.01340 0.00000 65 3PZ 0.00000 0.20416 0.00000 0.00000 -0.30186 66 4PX 0.12729 0.00000 -0.07102 -0.10223 0.00000 67 4PY -0.13786 0.00000 0.07056 0.00614 0.00000 68 4PZ 0.00000 -0.21506 0.00000 0.00000 0.29274 69 7 Cl 1S 0.00000 0.00000 -0.08200 0.00000 0.17468 70 2S 0.00000 0.00000 -0.13909 0.00000 0.22233 71 3PX -0.00775 0.01316 0.00000 0.09370 0.00000 72 3PY 0.12686 0.12270 0.00000 -0.07038 0.00000 73 3PZ 0.00000 0.00000 -0.04971 0.00000 0.02597 74 4PX 0.01624 -0.01768 0.00000 -0.10990 0.00000 75 4PY -0.27858 0.36401 0.00000 -0.12905 0.00000 76 4PZ 0.00000 0.00000 0.26490 0.00000 -0.41331 77 8 Cl 1S 0.00000 0.00000 -0.08200 0.00000 -0.17468 78 2S 0.00000 0.00000 -0.13909 0.00000 -0.22233 79 3PX -0.00775 -0.01316 0.00000 0.09370 0.00000 80 3PY 0.12686 -0.12270 0.00000 -0.07038 0.00000 81 3PZ 0.00000 0.00000 0.04971 0.00000 0.02597 82 4PX 0.01624 0.01768 0.00000 -0.10990 0.00000 83 4PY -0.27858 -0.36401 0.00000 -0.12905 0.00000 84 4PZ 0.00000 0.00000 -0.26490 0.00000 -0.41331 61 62 63 64 65 (BG)--V (AU)--V (AG)--V (BU)--V (BU)--V Eigenvalues -- 0.53332 0.53549 0.55607 0.57735 0.60690 1 1 Al 1S 0.00000 0.00000 0.00135 -0.00410 -0.00111 2 2S 0.00000 0.00000 0.01564 -0.05249 -0.01716 3 2PX 0.00000 0.00000 0.00524 0.01098 -0.03524 4 2PY 0.00000 0.00000 0.02329 -0.00309 -0.02545 5 2PZ -0.00242 -0.01627 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.12965 -0.39712 -0.15061 7 3PX 0.00000 0.00000 0.00866 -0.04794 0.04980 8 3PY 0.00000 0.00000 -0.11812 0.05817 0.04400 9 3PZ -0.00185 0.07381 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 -0.03584 1.27734 -0.27102 11 4PX 0.00000 0.00000 -0.20413 0.27665 0.01578 12 4PY 0.00000 0.00000 0.39810 -1.12066 0.16191 13 4PZ 0.40233 -0.24762 0.00000 0.00000 0.00000 14 5D 0 0.00000 0.00000 0.05186 -0.16978 -0.29331 15 5D+1 0.31973 -0.21730 0.00000 0.00000 0.00000 16 5D-1 -0.17581 -0.28332 0.00000 0.00000 0.00000 17 5D+2 0.00000 0.00000 -0.19076 -0.05505 0.28098 18 5D-2 0.00000 0.00000 0.04449 -0.10101 0.39407 19 2 Al 1S 0.00000 0.00000 0.00135 0.00410 0.00111 20 2S 0.00000 0.00000 0.01564 0.05249 0.01716 21 2PX 0.00000 0.00000 -0.00524 0.01098 -0.03524 22 2PY 0.00000 0.00000 -0.02329 -0.00309 -0.02545 23 2PZ 0.00242 -0.01627 0.00000 0.00000 0.00000 24 3S 0.00000 0.00000 0.12965 0.39712 0.15061 25 3PX 0.00000 0.00000 -0.00866 -0.04794 0.04980 26 3PY 0.00000 0.00000 0.11812 0.05817 0.04400 27 3PZ 0.00185 0.07381 0.00000 0.00000 0.00000 28 4S 0.00000 0.00000 -0.03584 -1.27734 0.27102 29 4PX 0.00000 0.00000 0.20413 0.27665 0.01578 30 4PY 0.00000 0.00000 -0.39810 -1.12066 0.16191 31 4PZ -0.40233 -0.24762 0.00000 0.00000 0.00000 32 5D 0 0.00000 0.00000 0.05186 0.16978 0.29331 33 5D+1 0.31973 0.21730 0.00000 0.00000 0.00000 34 5D-1 -0.17581 0.28332 0.00000 0.00000 0.00000 35 5D+2 0.00000 0.00000 -0.19076 0.05505 -0.28098 36 5D-2 0.00000 0.00000 0.04449 0.10101 -0.39407 37 3 Cl 1S 0.00000 0.00000 -0.01292 0.02049 0.01862 38 2S 0.00000 0.00000 -0.08776 0.06181 0.04730 39 3PX 0.00000 0.00000 0.00700 -0.01495 -0.04638 40 3PY 0.00000 0.00000 -0.14598 0.20017 -0.02479 41 3PZ -0.14096 0.12688 0.00000 0.00000 0.00000 42 4PX 0.00000 0.00000 0.01419 -0.00946 0.12123 43 4PY 0.00000 0.00000 0.05216 -0.08736 0.04241 44 4PZ 0.12973 -0.09135 0.00000 0.00000 0.00000 45 4 Cl 1S 0.00000 0.00000 -0.01292 -0.02049 -0.01862 46 2S 0.00000 0.00000 -0.08776 -0.06181 -0.04730 47 3PX 0.00000 0.00000 -0.00700 -0.01495 -0.04638 48 3PY 0.00000 0.00000 0.14598 0.20017 -0.02479 49 3PZ 0.14096 0.12688 0.00000 0.00000 0.00000 50 4PX 0.00000 0.00000 -0.01419 -0.00946 0.12123 51 4PY 0.00000 0.00000 -0.05216 -0.08736 0.04241 52 4PZ -0.12973 -0.09135 0.00000 0.00000 0.00000 53 5 Br 1S 0.00000 0.00000 0.00413 0.00989 0.02002 54 2S 0.00000 0.00000 0.01883 0.07489 0.07926 55 3PX 0.00000 0.00000 0.59956 0.42310 0.66651 56 3PY 0.00000 0.00000 -0.63573 -0.75068 0.37739 57 3PZ -0.78157 -0.79560 0.00000 0.00000 0.00000 58 4PX 0.00000 0.00000 -0.66021 -0.51550 -0.53800 59 4PY 0.00000 0.00000 0.79341 0.97592 -0.31887 60 4PZ 0.92774 0.93337 0.00000 0.00000 0.00000 61 6 Br 1S 0.00000 0.00000 0.00413 -0.00989 -0.02002 62 2S 0.00000 0.00000 0.01883 -0.07489 -0.07926 63 3PX 0.00000 0.00000 -0.59956 0.42310 0.66651 64 3PY 0.00000 0.00000 0.63573 -0.75068 0.37739 65 3PZ 0.78157 -0.79560 0.00000 0.00000 0.00000 66 4PX 0.00000 0.00000 0.66021 -0.51550 -0.53800 67 4PY 0.00000 0.00000 -0.79341 0.97592 -0.31887 68 4PZ -0.92774 0.93337 0.00000 0.00000 0.00000 69 7 Cl 1S 0.00000 -0.02964 0.00715 0.00000 0.00000 70 2S 0.00000 0.05265 0.14638 0.00000 0.00000 71 3PX 0.13462 0.00000 0.00000 0.02255 -0.05299 72 3PY -0.07421 0.00000 0.00000 -0.02851 0.00388 73 3PZ 0.00000 0.12717 0.07207 0.00000 0.00000 74 4PX -0.15915 0.00000 0.00000 -0.09119 0.08199 75 4PY -0.10613 0.00000 0.00000 -0.09411 0.19115 76 4PZ 0.00000 0.02166 -0.04678 0.00000 0.00000 77 8 Cl 1S 0.00000 0.02964 0.00715 0.00000 0.00000 78 2S 0.00000 -0.05265 0.14638 0.00000 0.00000 79 3PX -0.13462 0.00000 0.00000 0.02255 -0.05299 80 3PY 0.07421 0.00000 0.00000 -0.02851 0.00388 81 3PZ 0.00000 0.12717 -0.07207 0.00000 0.00000 82 4PX 0.15915 0.00000 0.00000 -0.09119 0.08199 83 4PY 0.10613 0.00000 0.00000 -0.09411 0.19115 84 4PZ 0.00000 0.02166 0.04678 0.00000 0.00000 66 67 68 69 70 (AG)--V (BG)--V (AG)--V (AU)--V (BU)--V Eigenvalues -- 0.60827 0.68676 0.69379 0.69684 0.72752 1 1 Al 1S 0.00509 0.00000 0.01105 0.00000 0.00177 2 2S 0.02511 0.00000 -0.00471 0.00000 0.01516 3 2PX 0.02907 0.00000 -0.00596 0.00000 -0.00818 4 2PY 0.02692 0.00000 0.03433 0.00000 0.01189 5 2PZ 0.00000 0.00252 0.00000 0.01211 0.00000 6 3S 0.36095 0.00000 0.45542 0.00000 0.17750 7 3PX -0.05603 0.00000 -0.06513 0.00000 -0.12855 8 3PY -0.09384 0.00000 -0.36485 0.00000 0.03098 9 3PZ 0.00000 -0.04821 0.00000 -0.18192 0.00000 10 4S 0.03235 0.00000 -0.09392 0.00000 0.20095 11 4PX -0.05296 0.00000 0.01587 0.00000 -0.08258 12 4PY -0.19629 0.00000 -0.06071 0.00000 -0.09586 13 4PZ 0.00000 0.20947 0.00000 -0.05144 0.00000 14 5D 0 0.15909 0.00000 -0.20974 0.00000 0.13752 15 5D+1 0.00000 -0.29072 0.00000 0.13526 0.00000 16 5D-1 0.00000 0.00090 0.00000 -0.06954 0.00000 17 5D+2 -0.29001 0.00000 -0.05167 0.00000 -0.15125 18 5D-2 -0.38749 0.00000 0.16526 0.00000 0.24896 19 2 Al 1S 0.00509 0.00000 0.01105 0.00000 -0.00177 20 2S 0.02511 0.00000 -0.00471 0.00000 -0.01516 21 2PX -0.02907 0.00000 0.00596 0.00000 -0.00818 22 2PY -0.02692 0.00000 -0.03433 0.00000 0.01189 23 2PZ 0.00000 -0.00252 0.00000 0.01211 0.00000 24 3S 0.36095 0.00000 0.45542 0.00000 -0.17750 25 3PX 0.05603 0.00000 0.06513 0.00000 -0.12855 26 3PY 0.09384 0.00000 0.36485 0.00000 0.03098 27 3PZ 0.00000 0.04821 0.00000 -0.18192 0.00000 28 4S 0.03235 0.00000 -0.09392 0.00000 -0.20095 29 4PX 0.05296 0.00000 -0.01587 0.00000 -0.08258 30 4PY 0.19629 0.00000 0.06071 0.00000 -0.09586 31 4PZ 0.00000 -0.20947 0.00000 -0.05144 0.00000 32 5D 0 0.15909 0.00000 -0.20974 0.00000 -0.13752 33 5D+1 0.00000 -0.29072 0.00000 -0.13526 0.00000 34 5D-1 0.00000 0.00090 0.00000 0.06954 0.00000 35 5D+2 -0.29001 0.00000 -0.05167 0.00000 0.15125 36 5D-2 -0.38749 0.00000 0.16526 0.00000 -0.24896 37 3 Cl 1S -0.02340 0.00000 0.00232 0.00000 -0.02414 38 2S -0.04663 0.00000 0.01546 0.00000 -0.03905 39 3PX 0.12996 0.00000 0.01641 0.00000 0.70699 40 3PY 0.00316 0.00000 -0.33850 0.00000 -0.12769 41 3PZ 0.00000 0.27212 0.00000 -0.67665 0.00000 42 4PX -0.23398 0.00000 -0.01199 0.00000 -0.70000 43 4PY 0.01822 0.00000 0.40111 0.00000 0.14012 44 4PZ 0.00000 -0.34623 0.00000 0.74101 0.00000 45 4 Cl 1S -0.02340 0.00000 0.00232 0.00000 0.02414 46 2S -0.04663 0.00000 0.01546 0.00000 0.03905 47 3PX -0.12996 0.00000 -0.01641 0.00000 0.70699 48 3PY -0.00316 0.00000 0.33850 0.00000 -0.12769 49 3PZ 0.00000 -0.27212 0.00000 -0.67665 0.00000 50 4PX 0.23398 0.00000 0.01199 0.00000 -0.70000 51 4PY -0.01822 0.00000 -0.40111 0.00000 0.14012 52 4PZ 0.00000 0.34623 0.00000 0.74101 0.00000 53 5 Br 1S 0.02159 0.00000 -0.00331 0.00000 0.00287 54 2S 0.11412 0.00000 0.00287 0.00000 -0.00207 55 3PX 0.52468 0.00000 -0.16961 0.00000 0.05433 56 3PY 0.50954 0.00000 -0.14362 0.00000 -0.08866 57 3PZ 0.00000 -0.31000 0.00000 -0.04281 0.00000 58 4PX -0.40203 0.00000 0.14102 0.00000 -0.00891 59 4PY -0.49461 0.00000 0.11013 0.00000 0.07900 60 4PZ 0.00000 0.34768 0.00000 0.06368 0.00000 61 6 Br 1S 0.02159 0.00000 -0.00331 0.00000 -0.00287 62 2S 0.11412 0.00000 0.00287 0.00000 0.00207 63 3PX -0.52468 0.00000 0.16961 0.00000 0.05433 64 3PY -0.50954 0.00000 0.14362 0.00000 -0.08866 65 3PZ 0.00000 0.31000 0.00000 -0.04281 0.00000 66 4PX 0.40203 0.00000 -0.14102 0.00000 -0.00891 67 4PY 0.49461 0.00000 -0.11013 0.00000 0.07900 68 4PZ 0.00000 -0.34768 0.00000 0.06368 0.00000 69 7 Cl 1S -0.08992 0.00000 -0.08683 0.04056 0.00000 70 2S -0.20253 0.00000 -0.12339 0.05679 0.00000 71 3PX 0.00000 -0.69418 0.00000 0.00000 -0.40063 72 3PY 0.00000 -0.18107 0.00000 0.00000 0.02378 73 3PZ -0.25702 0.00000 -0.72290 0.50387 0.00000 74 4PX 0.00000 0.76624 0.00000 0.00000 0.49398 75 4PY 0.00000 0.16059 0.00000 0.00000 -0.14398 76 4PZ 0.47227 0.00000 0.96344 -0.57139 0.00000 77 8 Cl 1S -0.08992 0.00000 -0.08683 -0.04056 0.00000 78 2S -0.20253 0.00000 -0.12339 -0.05679 0.00000 79 3PX 0.00000 0.69418 0.00000 0.00000 -0.40063 80 3PY 0.00000 0.18107 0.00000 0.00000 0.02378 81 3PZ 0.25702 0.00000 0.72290 0.50387 0.00000 82 4PX 0.00000 -0.76624 0.00000 0.00000 0.49398 83 4PY 0.00000 -0.16059 0.00000 0.00000 -0.14398 84 4PZ -0.47227 0.00000 -0.96344 -0.57139 0.00000 71 72 73 74 75 (BG)--V (AG)--V (BU)--V (BU)--V (AG)--V Eigenvalues -- 0.73662 0.74120 0.78060 0.79668 0.79693 1 1 Al 1S 0.00000 -0.00239 0.00466 0.00027 -0.00588 2 2S 0.00000 -0.02023 0.01407 -0.00202 0.01101 3 2PX 0.00000 0.01832 -0.00831 0.02819 -0.00141 4 2PY 0.00000 -0.00945 -0.01004 -0.00557 -0.02265 5 2PZ -0.00833 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 -0.21551 0.25854 -0.01511 -0.16900 7 3PX 0.00000 0.13935 0.01974 0.05089 -0.09460 8 3PY 0.00000 -0.01882 -0.09386 -0.05751 0.32524 9 3PZ 0.11542 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 0.01353 -0.64781 -0.25850 0.13229 11 4PX 0.00000 -0.22242 0.22626 -0.41062 0.01837 12 4PY 0.00000 -0.18805 0.84044 0.30803 -0.57289 13 4PZ -0.11699 0.00000 0.00000 0.00000 0.00000 14 5D 0 0.00000 -0.04286 0.13088 -0.00484 0.22275 15 5D+1 -0.00884 0.00000 0.00000 0.00000 0.00000 16 5D-1 -0.05679 0.00000 0.00000 0.00000 0.00000 17 5D+2 0.00000 0.14948 0.05260 0.06826 0.05343 18 5D-2 0.00000 -0.16590 -0.08346 0.04388 0.12500 19 2 Al 1S 0.00000 -0.00239 -0.00466 -0.00027 -0.00588 20 2S 0.00000 -0.02023 -0.01407 0.00202 0.01101 21 2PX 0.00000 -0.01832 -0.00831 0.02819 0.00141 22 2PY 0.00000 0.00945 -0.01004 -0.00557 0.02265 23 2PZ 0.00833 0.00000 0.00000 0.00000 0.00000 24 3S 0.00000 -0.21551 -0.25854 0.01511 -0.16900 25 3PX 0.00000 -0.13935 0.01974 0.05089 0.09460 26 3PY 0.00000 0.01882 -0.09386 -0.05751 -0.32524 27 3PZ -0.11542 0.00000 0.00000 0.00000 0.00000 28 4S 0.00000 0.01353 0.64781 0.25850 0.13229 29 4PX 0.00000 0.22242 0.22626 -0.41062 -0.01837 30 4PY 0.00000 0.18805 0.84044 0.30803 0.57289 31 4PZ 0.11699 0.00000 0.00000 0.00000 0.00000 32 5D 0 0.00000 -0.04286 -0.13088 0.00484 0.22275 33 5D+1 -0.00884 0.00000 0.00000 0.00000 0.00000 34 5D-1 -0.05679 0.00000 0.00000 0.00000 0.00000 35 5D+2 0.00000 0.14948 -0.05260 -0.06826 0.05343 36 5D-2 0.00000 -0.16590 0.08346 -0.04388 0.12500 37 3 Cl 1S 0.00000 0.00959 0.00660 -0.02259 -0.00315 38 2S 0.00000 -0.03036 0.02191 -0.12857 0.06030 39 3PX 0.00000 -0.83315 0.25816 -0.35059 0.09383 40 3PY 0.00000 -0.10294 0.65355 0.34301 -0.75829 41 3PZ -0.67919 0.00000 0.00000 0.00000 0.00000 42 4PX 0.00000 0.88616 -0.32091 0.39799 -0.05288 43 4PY 0.00000 0.14891 -0.79631 -0.36063 0.88715 44 4PZ 0.71873 0.00000 0.00000 0.00000 0.00000 45 4 Cl 1S 0.00000 0.00959 -0.00660 0.02259 -0.00315 46 2S 0.00000 -0.03036 -0.02191 0.12857 0.06030 47 3PX 0.00000 0.83315 0.25816 -0.35059 -0.09383 48 3PY 0.00000 0.10294 0.65355 0.34301 0.75829 49 3PZ 0.67919 0.00000 0.00000 0.00000 0.00000 50 4PX 0.00000 -0.88616 -0.32091 0.39799 0.05288 51 4PY 0.00000 -0.14891 -0.79631 -0.36063 -0.88715 52 4PZ -0.71873 0.00000 0.00000 0.00000 0.00000 53 5 Br 1S 0.00000 0.01584 0.01875 -0.01546 0.00615 54 2S 0.00000 0.11457 0.14721 -0.12562 0.06397 55 3PX 0.00000 0.13703 0.04348 -0.14821 -0.03241 56 3PY 0.00000 0.09125 0.20153 0.00052 0.23911 57 3PZ 0.03388 0.00000 0.00000 0.00000 0.00000 58 4PX 0.00000 -0.08738 -0.00997 0.18387 0.07335 59 4PY 0.00000 -0.13559 -0.29213 -0.07734 -0.34644 60 4PZ -0.05539 0.00000 0.00000 0.00000 0.00000 61 6 Br 1S 0.00000 0.01584 -0.01875 0.01546 0.00615 62 2S 0.00000 0.11457 -0.14721 0.12562 0.06397 63 3PX 0.00000 -0.13703 0.04348 -0.14821 0.03241 64 3PY 0.00000 -0.09125 0.20153 0.00052 -0.23911 65 3PZ -0.03388 0.00000 0.00000 0.00000 0.00000 66 4PX 0.00000 0.08738 -0.00997 0.18387 -0.07335 67 4PY 0.00000 0.13559 -0.29213 -0.07734 0.34644 68 4PZ 0.05539 0.00000 0.00000 0.00000 0.00000 69 7 Cl 1S 0.00000 0.00235 0.00000 0.00000 -0.02830 70 2S 0.00000 -0.05744 0.00000 0.00000 -0.23901 71 3PX -0.37236 0.00000 0.24174 -0.71719 0.00000 72 3PY 0.38304 0.00000 0.40774 0.10564 0.00000 73 3PZ 0.00000 -0.02819 0.00000 0.00000 0.29854 74 4PX 0.40378 0.00000 -0.33893 0.90119 0.00000 75 4PY -0.45704 0.00000 -0.42597 -0.06657 0.00000 76 4PZ 0.00000 0.00168 0.00000 0.00000 -0.32494 77 8 Cl 1S 0.00000 0.00235 0.00000 0.00000 -0.02830 78 2S 0.00000 -0.05744 0.00000 0.00000 -0.23901 79 3PX 0.37236 0.00000 0.24174 -0.71719 0.00000 80 3PY -0.38304 0.00000 0.40774 0.10564 0.00000 81 3PZ 0.00000 0.02819 0.00000 0.00000 -0.29854 82 4PX -0.40378 0.00000 -0.33893 0.90119 0.00000 83 4PY 0.45704 0.00000 -0.42597 -0.06657 0.00000 84 4PZ 0.00000 -0.00168 0.00000 0.00000 0.32494 76 77 78 79 80 (AU)--V (BG)--V (BU)--V (AG)--V (BU)--V Eigenvalues -- 0.83136 0.83878 0.92747 8.42365 8.43971 1 1 Al 1S 0.00000 0.00000 -0.00086 0.00154 -0.00496 2 2S 0.00000 0.00000 -0.12459 -0.01530 0.05581 3 2PX 0.00000 0.00000 0.00413 -0.01445 -0.02852 4 2PY 0.00000 0.00000 0.00820 0.04201 0.00530 5 2PZ -0.02489 0.03780 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.52435 -0.02957 -0.01410 7 3PX 0.00000 0.00000 -0.03964 0.25346 0.40045 8 3PY 0.00000 0.00000 -0.15163 -0.44587 -0.15875 9 3PZ 0.32594 -0.35708 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 3.04709 -0.37177 -1.52485 11 4PX 0.00000 0.00000 -0.03297 0.86771 0.60447 12 4PY 0.00000 0.00000 -1.97628 -0.49860 0.17385 13 4PZ -0.57315 -0.81055 0.00000 0.00000 0.00000 14 5D 0 0.00000 0.00000 0.17890 0.15610 0.11166 15 5D+1 0.05945 0.04756 0.00000 0.00000 0.00000 16 5D-1 -0.13636 0.22469 0.00000 0.00000 0.00000 17 5D+2 0.00000 0.00000 -0.00028 -0.20878 -0.08282 18 5D-2 0.00000 0.00000 0.02796 0.14916 0.17204 19 2 Al 1S 0.00000 0.00000 0.00086 0.00154 0.00496 20 2S 0.00000 0.00000 0.12459 -0.01530 -0.05581 21 2PX 0.00000 0.00000 0.00413 0.01445 -0.02852 22 2PY 0.00000 0.00000 0.00820 -0.04201 0.00530 23 2PZ -0.02489 -0.03780 0.00000 0.00000 0.00000 24 3S 0.00000 0.00000 0.52435 -0.02957 0.01410 25 3PX 0.00000 0.00000 -0.03964 -0.25346 0.40045 26 3PY 0.00000 0.00000 -0.15163 0.44587 -0.15875 27 3PZ 0.32594 0.35708 0.00000 0.00000 0.00000 28 4S 0.00000 0.00000 -3.04709 -0.37177 1.52485 29 4PX 0.00000 0.00000 -0.03297 -0.86771 0.60447 30 4PY 0.00000 0.00000 -1.97628 0.49860 0.17385 31 4PZ -0.57315 0.81055 0.00000 0.00000 0.00000 32 5D 0 0.00000 0.00000 -0.17890 0.15610 -0.11166 33 5D+1 -0.05945 0.04756 0.00000 0.00000 0.00000 34 5D-1 0.13636 0.22469 0.00000 0.00000 0.00000 35 5D+2 0.00000 0.00000 0.00028 -0.20878 0.08282 36 5D-2 0.00000 0.00000 -0.02796 0.14916 -0.17204 37 3 Cl 1S 0.00000 0.00000 -0.05065 -1.43301 -1.59515 38 2S 0.00000 0.00000 -0.12896 2.33679 2.56009 39 3PX 0.00000 0.00000 -0.14535 -0.13433 -0.13804 40 3PY 0.00000 0.00000 -0.40085 0.03990 0.12406 41 3PZ -0.48616 -0.40082 0.00000 0.00000 0.00000 42 4PX 0.00000 0.00000 0.20138 0.58429 0.60585 43 4PY 0.00000 0.00000 0.68983 -0.22125 -0.46112 44 4PZ 0.61254 0.58563 0.00000 0.00000 0.00000 45 4 Cl 1S 0.00000 0.00000 0.05065 -1.43301 1.59515 46 2S 0.00000 0.00000 0.12896 2.33679 -2.56009 47 3PX 0.00000 0.00000 -0.14535 0.13433 -0.13804 48 3PY 0.00000 0.00000 -0.40085 -0.03990 0.12406 49 3PZ -0.48616 0.40082 0.00000 0.00000 0.00000 50 4PX 0.00000 0.00000 0.20138 -0.58429 0.60585 51 4PY 0.00000 0.00000 0.68983 0.22125 -0.46112 52 4PZ 0.61254 -0.58563 0.00000 0.00000 0.00000 53 5 Br 1S 0.00000 0.00000 0.01415 -0.04578 -0.01626 54 2S 0.00000 0.00000 0.09374 -0.08863 0.01350 55 3PX 0.00000 0.00000 0.09456 -0.06791 0.06117 56 3PY 0.00000 0.00000 -0.16986 0.06984 -0.04036 57 3PZ -0.22592 0.16173 0.00000 0.00000 0.00000 58 4PX 0.00000 0.00000 -0.16229 0.19291 -0.13943 59 4PY 0.00000 0.00000 0.47248 -0.23495 0.10139 60 4PZ 0.35295 -0.35120 0.00000 0.00000 0.00000 61 6 Br 1S 0.00000 0.00000 -0.01415 -0.04578 0.01626 62 2S 0.00000 0.00000 -0.09374 -0.08863 -0.01350 63 3PX 0.00000 0.00000 0.09456 0.06791 0.06117 64 3PY 0.00000 0.00000 -0.16986 -0.06984 -0.04036 65 3PZ -0.22592 -0.16173 0.00000 0.00000 0.00000 66 4PX 0.00000 0.00000 -0.16229 -0.19291 -0.13943 67 4PY 0.00000 0.00000 0.47248 0.23495 0.10139 68 4PZ 0.35295 0.35120 0.00000 0.00000 0.00000 69 7 Cl 1S -0.02746 0.00000 0.00000 0.69483 0.00000 70 2S 0.17406 0.00000 0.00000 -1.08094 0.00000 71 3PX 0.00000 -0.03134 -0.01617 0.00000 0.10493 72 3PY 0.00000 -0.80653 0.82061 0.00000 -0.11235 73 3PZ -0.73367 0.00000 0.00000 -0.12137 0.00000 74 4PX 0.00000 0.02825 0.03863 0.00000 -0.32348 75 4PY 0.00000 1.35020 -1.51559 0.00000 0.36596 76 4PZ 1.00820 0.00000 0.00000 0.41218 0.00000 77 8 Cl 1S 0.02746 0.00000 0.00000 0.69483 0.00000 78 2S -0.17406 0.00000 0.00000 -1.08094 0.00000 79 3PX 0.00000 0.03134 -0.01617 0.00000 0.10493 80 3PY 0.00000 0.80653 0.82061 0.00000 -0.11235 81 3PZ -0.73367 0.00000 0.00000 0.12137 0.00000 82 4PX 0.00000 -0.02825 0.03863 0.00000 -0.32348 83 4PY 0.00000 -1.35020 -1.51559 0.00000 0.36596 84 4PZ 1.00820 0.00000 0.00000 -0.41218 0.00000 81 82 83 84 (AU)--V (AG)--V (BU)--V (AG)--V Eigenvalues -- 8.55803 11.11868 19.12338 19.36664 1 1 Al 1S 0.00000 -0.01411 0.00172 -0.00217 2 2S 0.00000 0.09116 -0.02965 0.01867 3 2PX 0.00000 -0.00959 -0.01044 0.00730 4 2PY 0.00000 -0.05260 -0.00389 0.00174 5 2PZ 0.04009 0.00000 0.00000 0.00000 6 3S 0.00000 -0.24277 -0.03684 -0.02553 7 3PX 0.00000 0.15250 0.11111 -0.09162 8 3PY 0.00000 0.38301 0.06300 -0.03501 9 3PZ -0.37230 0.00000 0.00000 0.00000 10 4S 0.00000 -1.27046 0.66203 -0.33799 11 4PX 0.00000 0.50607 0.21471 -0.43646 12 4PY 0.00000 0.47736 -0.08908 -0.05213 13 4PZ -0.53304 0.00000 0.00000 0.00000 14 5D 0 0.00000 -0.01766 -0.04373 0.03675 15 5D+1 0.00358 0.00000 0.00000 0.00000 16 5D-1 0.38475 0.00000 0.00000 0.00000 17 5D+2 0.00000 0.16462 0.02601 -0.01483 18 5D-2 0.00000 0.08375 0.05832 -0.07164 19 2 Al 1S 0.00000 -0.01411 -0.00172 -0.00217 20 2S 0.00000 0.09116 0.02965 0.01867 21 2PX 0.00000 0.00959 -0.01044 -0.00730 22 2PY 0.00000 0.05260 -0.00389 -0.00174 23 2PZ 0.04009 0.00000 0.00000 0.00000 24 3S 0.00000 -0.24277 0.03684 -0.02553 25 3PX 0.00000 -0.15250 0.11111 0.09162 26 3PY 0.00000 -0.38301 0.06300 0.03501 27 3PZ -0.37230 0.00000 0.00000 0.00000 28 4S 0.00000 -1.27046 -0.66203 -0.33799 29 4PX 0.00000 -0.50607 0.21471 0.43646 30 4PY 0.00000 -0.47736 -0.08908 0.05213 31 4PZ -0.53304 0.00000 0.00000 0.00000 32 5D 0 0.00000 -0.01766 0.04373 0.03675 33 5D+1 -0.00358 0.00000 0.00000 0.00000 34 5D-1 -0.38475 0.00000 0.00000 0.00000 35 5D+2 0.00000 0.16462 -0.02601 -0.01483 36 5D-2 0.00000 0.08375 -0.05832 -0.07164 37 3 Cl 1S 0.00000 -0.79049 0.04569 0.06330 38 2S 0.00000 1.36151 -0.07724 -0.16641 39 3PX 0.00000 -0.06162 0.02580 -0.01783 40 3PY 0.00000 0.12502 0.00836 -0.01583 41 3PZ -0.05745 0.00000 0.00000 0.00000 42 4PX 0.00000 0.23467 -0.06435 0.02715 43 4PY 0.00000 -0.39481 -0.01656 0.05762 44 4PZ 0.17314 0.00000 0.00000 0.00000 45 4 Cl 1S 0.00000 -0.79049 -0.04569 0.06330 46 2S 0.00000 1.36151 0.07724 -0.16641 47 3PX 0.00000 0.06162 0.02580 0.01783 48 3PY 0.00000 -0.12502 0.00836 0.01583 49 3PZ -0.05745 0.00000 0.00000 0.00000 50 4PX 0.00000 -0.23467 -0.06435 -0.02715 51 4PY 0.00000 0.39481 -0.01656 -0.05762 52 4PZ 0.17314 0.00000 0.00000 0.00000 53 5 Br 1S 0.00000 0.02927 -1.03320 -1.03455 54 2S 0.00000 -0.06751 1.20914 1.25324 55 3PX 0.00000 -0.01872 -0.04046 -0.03871 56 3PY 0.00000 -0.06074 -0.04294 -0.03525 57 3PZ -0.05734 0.00000 0.00000 0.00000 58 4PX 0.00000 -0.00184 0.22295 0.21452 59 4PY 0.00000 0.14552 0.18831 0.16859 60 4PZ 0.18723 0.00000 0.00000 0.00000 61 6 Br 1S 0.00000 0.02927 1.03320 -1.03455 62 2S 0.00000 -0.06751 -1.20914 1.25324 63 3PX 0.00000 0.01872 -0.04046 0.03871 64 3PY 0.00000 0.06074 -0.04294 0.03525 65 3PZ -0.05734 0.00000 0.00000 0.00000 66 4PX 0.00000 0.00184 0.22295 -0.21452 67 4PY 0.00000 -0.14552 0.18831 -0.16859 68 4PZ 0.18723 0.00000 0.00000 0.00000 69 7 Cl 1S -1.61767 -1.60558 0.00000 -0.12593 70 2S 2.36749 2.81637 0.00000 0.24608 71 3PX 0.00000 0.00000 0.03902 0.00000 72 3PY 0.00000 0.00000 0.04930 0.00000 73 3PZ 0.17455 0.20365 0.00000 0.00885 74 4PX 0.00000 0.00000 -0.11568 0.00000 75 4PY 0.00000 0.00000 -0.15681 0.00000 76 4PZ -0.52231 -0.78614 0.00000 -0.04126 77 8 Cl 1S 1.61767 -1.60558 0.00000 -0.12593 78 2S -2.36749 2.81637 0.00000 0.24608 79 3PX 0.00000 0.00000 0.03902 0.00000 80 3PY 0.00000 0.00000 0.04930 0.00000 81 3PZ 0.17455 -0.20365 0.00000 -0.00885 82 4PX 0.00000 0.00000 -0.11568 0.00000 83 4PY 0.00000 0.00000 -0.15681 0.00000 84 4PZ -0.52231 0.78614 0.00000 0.04126 Density Matrix: 1 2 3 4 5 1 1 Al 1S 2.13104 2 2S -0.53745 2.20369 3 2PX -0.00028 0.00098 2.01117 4 2PY -0.00163 0.00650 0.00004 1.99964 5 2PZ 0.00000 0.00000 0.00000 0.00000 1.99240 6 3S 0.02978 -0.18355 -0.00425 -0.02325 0.00000 7 3PX 0.00198 -0.00675 -0.04041 -0.00151 0.00000 8 3PY 0.00433 -0.01611 -0.00142 -0.00882 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00886 10 4S 0.00184 -0.00242 -0.00240 0.01292 0.00000 11 4PX 0.00004 0.00164 -0.00002 0.00084 0.00000 12 4PY -0.00023 0.00369 0.00136 -0.02222 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.02066 14 5D 0 -0.00264 0.01354 -0.00057 0.00744 0.00000 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00011 16 5D-1 0.00000 0.00000 0.00000 0.00000 0.00405 17 5D+2 0.00201 -0.00981 0.00106 -0.00657 0.00000 18 5D-2 0.00043 -0.00107 -0.01615 0.00005 0.00000 19 2 Al 1S -0.00012 0.00028 -0.00002 -0.00010 0.00000 20 2S 0.00028 -0.00047 0.00008 0.00029 0.00000 21 2PX 0.00002 -0.00008 0.00040 -0.00003 0.00000 22 2PY 0.00010 -0.00029 -0.00003 -0.00352 0.00000 23 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00405 24 3S -0.00249 0.00717 -0.00058 -0.00131 0.00000 25 3PX -0.00004 0.00042 -0.00025 0.00002 0.00000 26 3PY -0.00145 0.00483 0.00010 0.00550 0.00000 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.01096 28 4S 0.00168 -0.00715 0.00088 -0.01488 0.00000 29 4PX 0.00001 -0.00035 -0.00273 -0.00050 0.00000 30 4PY 0.00119 -0.00569 0.00095 -0.00433 0.00000 31 4PZ 0.00000 0.00000 0.00000 0.00000 0.00099 32 5D 0 -0.00106 0.00564 -0.00002 -0.00697 0.00000 33 5D+1 0.00000 0.00000 0.00000 0.00000 -0.00006 34 5D-1 0.00000 0.00000 0.00000 0.00000 0.00398 35 5D+2 0.00002 0.00080 -0.00001 -0.00467 0.00000 36 5D-2 -0.00002 0.00009 -0.00165 0.00006 0.00000 37 3 Cl 1S 0.00169 -0.01219 0.02811 -0.01426 0.00000 38 2S -0.00013 0.00819 0.01120 -0.00432 0.00000 39 3PX 0.01925 -0.08698 0.07738 -0.05471 0.00000 40 3PY -0.01038 0.05165 -0.05706 -0.00572 0.00000 41 3PZ 0.00000 0.00000 0.00000 0.00000 -0.03996 42 4PX 0.01714 -0.07045 0.06649 -0.04969 0.00000 43 4PY -0.00933 0.04208 -0.05351 -0.00709 0.00000 44 4PZ 0.00000 0.00000 0.00000 0.00000 -0.04061 45 4 Cl 1S 0.00017 -0.00081 0.00075 0.00114 0.00000 46 2S -0.00022 0.00057 0.00124 0.00283 0.00000 47 3PX -0.00056 0.00406 -0.00066 -0.00145 0.00000 48 3PY 0.00008 -0.00040 0.00202 -0.00165 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00523 50 4PX -0.00044 0.00358 -0.00068 -0.00249 0.00000 51 4PY -0.00032 0.00141 0.00238 -0.00206 0.00000 52 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00574 53 5 Br 1S 0.00003 -0.00033 -0.00031 0.00053 0.00000 54 2S -0.00010 -0.00047 -0.00136 0.00281 0.00000 55 3PX 0.00067 -0.00428 -0.00059 0.00173 0.00000 56 3PY 0.00020 -0.00144 -0.00188 -0.00111 0.00000 57 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00603 58 4PX 0.00052 -0.00347 -0.00036 0.00254 0.00000 59 4PY -0.00031 0.00094 -0.00246 -0.00172 0.00000 60 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00581 61 6 Br 1S 0.00053 -0.00334 -0.01042 -0.00601 0.00000 62 2S -0.00040 0.00265 -0.02186 -0.01232 0.00000 63 3PX -0.02048 0.09226 0.07569 0.05822 0.00000 64 3PY -0.01198 0.05761 0.06182 -0.00200 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 -0.04097 66 4PX -0.01509 0.06443 0.05563 0.04639 0.00000 67 4PY -0.00854 0.03961 0.05053 -0.00286 0.00000 68 4PZ 0.00000 0.00000 0.00000 0.00000 -0.03636 69 7 Cl 1S -0.00046 -0.00264 0.00052 0.01240 -0.01591 70 2S 0.00103 0.00484 0.00110 0.00546 -0.00945 71 3PX -0.00007 0.00043 -0.01358 0.00043 -0.00018 72 3PY 0.00957 -0.04581 -0.00015 0.04217 -0.04865 73 3PZ -0.00751 0.03618 0.00016 -0.04447 0.03194 74 4PX -0.00026 0.00064 -0.01567 0.00045 -0.00011 75 4PY 0.01023 -0.04351 0.00075 0.03747 -0.04573 76 4PZ -0.00912 0.03490 -0.00031 -0.04434 0.03444 77 8 Cl 1S -0.00046 -0.00264 0.00052 0.01240 0.01591 78 2S 0.00103 0.00484 0.00110 0.00546 0.00945 79 3PX -0.00007 0.00043 -0.01358 0.00043 0.00018 80 3PY 0.00957 -0.04581 -0.00015 0.04217 0.04865 81 3PZ 0.00751 -0.03618 -0.00016 0.04447 0.03194 82 4PX -0.00026 0.00064 -0.01567 0.00045 0.00011 83 4PY 0.01023 -0.04351 0.00075 0.03747 0.04573 84 4PZ 0.00912 -0.03490 0.00031 0.04434 0.03444 6 7 8 9 10 6 3S 0.61124 7 3PX 0.01697 0.28547 8 3PY 0.05405 0.00365 0.19120 9 3PZ 0.00000 0.00000 0.00000 0.13045 10 4S -0.04100 0.00053 -0.02652 0.00000 0.02598 11 4PX -0.00638 -0.04133 -0.00391 0.00000 -0.00178 12 4PY 0.00460 -0.00294 0.01088 0.00000 -0.02795 13 4PZ 0.00000 0.00000 0.00000 0.01521 0.00000 14 5D 0 -0.03875 0.00234 -0.02354 0.00000 0.00306 15 5D+1 0.00000 0.00000 0.00000 -0.00015 0.00000 16 5D-1 0.00000 0.00000 0.00000 -0.02036 0.00000 17 5D+2 0.02275 -0.00385 0.03073 0.00000 0.00778 18 5D-2 0.00159 0.05280 -0.00006 0.00000 0.00279 19 2 Al 1S -0.00249 0.00004 0.00145 0.00000 0.00168 20 2S 0.00717 -0.00042 -0.00483 0.00000 -0.00715 21 2PX 0.00058 -0.00025 0.00010 0.00000 -0.00088 22 2PY 0.00131 0.00002 0.00550 0.00000 0.01488 23 2PZ 0.00000 0.00000 0.00000 0.01096 0.00000 24 3S -0.02890 0.00112 0.00236 0.00000 0.03153 25 3PX -0.00112 -0.00380 -0.00025 0.00000 -0.00141 26 3PY -0.00236 -0.00025 -0.01436 0.00000 -0.02888 27 3PZ 0.00000 0.00000 0.00000 -0.02834 0.00000 28 4S 0.03153 0.00141 0.02888 0.00000 -0.02313 29 4PX 0.00147 0.01706 0.00153 0.00000 -0.00128 30 4PY 0.02174 -0.00076 0.01128 0.00000 -0.02115 31 4PZ 0.00000 0.00000 0.00000 -0.00156 0.00000 32 5D 0 -0.01300 0.00015 0.01641 0.00000 -0.00261 33 5D+1 0.00000 0.00000 0.00000 0.00005 0.00000 34 5D-1 0.00000 0.00000 0.00000 -0.01071 0.00000 35 5D+2 -0.00419 -0.00015 0.01086 0.00000 -0.00175 36 5D-2 -0.00002 0.00444 -0.00014 0.00000 -0.00167 37 3 Cl 1S -0.00693 -0.04181 0.02005 0.00000 -0.01654 38 2S -0.06070 0.01591 -0.01182 0.00000 -0.00567 39 3PX 0.24197 -0.20568 0.13634 0.00000 -0.04886 40 3PY -0.11134 0.14968 0.01005 0.00000 -0.05282 41 3PZ 0.00000 0.00000 0.00000 0.10265 0.00000 42 4PX 0.18575 -0.15172 0.10921 0.00000 -0.04311 43 4PY -0.08114 0.12343 0.01858 0.00000 -0.05369 44 4PZ 0.00000 0.00000 0.00000 0.10034 0.00000 45 4 Cl 1S -0.00009 -0.00196 -0.00255 0.00000 0.00346 46 2S -0.00110 -0.00654 -0.00715 0.00000 -0.00261 47 3PX -0.00042 0.00258 0.00524 0.00000 -0.03932 48 3PY -0.00040 -0.00900 0.01071 0.00000 -0.03255 49 3PZ 0.00000 0.00000 0.00000 0.01372 0.00000 50 4PX -0.00156 0.00165 0.00756 0.00000 -0.03417 51 4PY -0.00425 -0.00890 0.00852 0.00000 -0.03309 52 4PZ 0.00000 0.00000 0.00000 0.01580 0.00000 53 5 Br 1S -0.00106 0.00116 -0.00109 0.00000 0.00380 54 2S -0.00281 0.00632 -0.00588 0.00000 0.00584 55 3PX 0.00317 0.00225 -0.00575 0.00000 0.03137 56 3PY -0.00119 0.00834 0.00882 0.00000 -0.01909 57 3PZ 0.00000 0.00000 0.00000 0.01662 0.00000 58 4PX 0.00422 0.00050 -0.00724 0.00000 0.02288 59 4PY -0.00610 0.00721 0.00580 0.00000 -0.01700 60 4PZ 0.00000 0.00000 0.00000 0.01679 0.00000 61 6 Br 1S -0.00827 0.01079 0.00640 0.00000 -0.00619 62 2S -0.05588 0.00242 0.00227 0.00000 -0.01170 63 3PX -0.25557 -0.20374 -0.15013 0.00000 0.03701 64 3PY -0.13214 -0.16683 0.00417 0.00000 -0.03757 65 3PZ 0.00000 0.00000 0.00000 0.10924 0.00000 66 4PX -0.17284 -0.13364 -0.11035 0.00000 0.02811 67 4PY -0.08570 -0.12527 0.01245 0.00000 -0.03313 68 4PZ 0.00000 0.00000 0.00000 0.09623 0.00000 69 7 Cl 1S -0.01123 -0.00174 -0.01598 0.02199 -0.00939 70 2S -0.03104 -0.00322 0.00663 0.00329 -0.00796 71 3PX -0.00222 0.03602 -0.00198 0.00056 -0.00184 72 3PY 0.10759 -0.00037 -0.10505 0.11809 -0.00142 73 3PZ -0.09016 -0.00054 0.11239 -0.07247 0.00696 74 4PX -0.00214 0.03404 -0.00172 0.00043 -0.00198 75 4PY 0.09792 -0.00152 -0.08825 0.09795 -0.00762 76 4PZ -0.07600 0.00099 0.09620 -0.06838 0.00667 77 8 Cl 1S -0.01123 -0.00174 -0.01598 -0.02199 -0.00939 78 2S -0.03104 -0.00322 0.00663 -0.00329 -0.00796 79 3PX -0.00222 0.03602 -0.00198 -0.00056 -0.00184 80 3PY 0.10759 -0.00037 -0.10505 -0.11809 -0.00142 81 3PZ 0.09016 0.00054 -0.11239 -0.07247 -0.00696 82 4PX -0.00214 0.03404 -0.00172 -0.00043 -0.00198 83 4PY 0.09792 -0.00152 -0.08825 -0.09795 -0.00762 84 4PZ 0.07600 -0.00099 -0.09620 -0.06838 -0.00667 11 12 13 14 15 11 4PX 0.02017 12 4PY 0.00163 0.04607 13 4PZ 0.00000 0.00000 0.01880 14 5D 0 -0.00010 0.00562 0.00000 0.00925 15 5D+1 0.00000 0.00000 -0.00180 0.00000 0.01142 16 5D-1 0.00000 0.00000 0.01201 0.00000 -0.00027 17 5D+2 0.00060 -0.02354 0.00000 -0.00754 0.00000 18 5D-2 -0.02075 -0.00305 0.00000 0.00078 0.00000 19 2 Al 1S -0.00001 -0.00119 0.00000 -0.00106 0.00000 20 2S 0.00035 0.00569 0.00000 0.00564 0.00000 21 2PX -0.00273 0.00095 0.00000 0.00002 0.00000 22 2PY -0.00050 -0.00433 0.00000 0.00697 0.00000 23 2PZ 0.00000 0.00000 0.00099 0.00000 0.00006 24 3S -0.00147 -0.02174 0.00000 -0.01300 0.00000 25 3PX 0.01706 -0.00076 0.00000 -0.00015 0.00000 26 3PY 0.00153 0.01128 0.00000 -0.01641 0.00000 27 3PZ 0.00000 0.00000 -0.00156 0.00000 -0.00005 28 4S 0.00128 0.02115 0.00000 -0.00261 0.00000 29 4PX 0.00198 0.00076 0.00000 0.00013 0.00000 30 4PY 0.00076 0.02092 0.00000 0.00256 0.00000 31 4PZ 0.00000 0.00000 0.00237 0.00000 0.00018 32 5D 0 -0.00013 -0.00256 0.00000 -0.00352 0.00000 33 5D+1 0.00000 0.00000 -0.00018 0.00000 0.00113 34 5D-1 0.00000 0.00000 -0.00253 0.00000 0.00001 35 5D+2 0.00006 0.00240 0.00000 0.00433 0.00000 36 5D-2 0.00220 0.00077 0.00000 0.00013 0.00000 37 3 Cl 1S 0.00991 -0.00139 0.00000 -0.01376 0.00000 38 2S 0.00490 -0.00397 0.00000 -0.00393 0.00000 39 3PX 0.06078 0.04046 0.00000 -0.02900 0.00000 40 3PY 0.00655 0.10703 0.00000 0.02003 0.00000 41 3PZ 0.00000 0.00000 0.07083 0.00000 -0.05254 42 4PX 0.05294 0.04102 0.00000 -0.02172 0.00000 43 4PY 0.01160 0.10428 0.00000 0.01623 0.00000 44 4PZ 0.00000 0.00000 0.07075 0.00000 -0.05572 45 4 Cl 1S 0.00098 -0.00248 0.00000 0.00087 0.00000 46 2S -0.00305 0.00147 0.00000 0.00061 0.00000 47 3PX -0.00334 0.01899 0.00000 -0.00480 0.00000 48 3PY 0.00773 0.02459 0.00000 0.00670 0.00000 49 3PZ 0.00000 0.00000 -0.00208 0.00000 -0.00246 50 4PX -0.00095 0.01621 0.00000 -0.00376 0.00000 51 4PY 0.00598 0.02411 0.00000 0.00684 0.00000 52 4PZ 0.00000 0.00000 -0.00253 0.00000 -0.00242 53 5 Br 1S -0.00068 -0.00301 0.00000 0.00047 0.00000 54 2S 0.00090 -0.00543 0.00000 0.00146 0.00000 55 3PX -0.00561 -0.01348 0.00000 0.00583 0.00000 56 3PY -0.00608 0.01868 0.00000 0.00692 0.00000 57 3PZ 0.00000 0.00000 -0.00011 0.00000 0.00276 58 4PX -0.00273 -0.00938 0.00000 0.00439 0.00000 59 4PY -0.00381 0.01555 0.00000 0.00626 0.00000 60 4PZ 0.00000 0.00000 -0.00045 0.00000 0.00231 61 6 Br 1S -0.00351 0.00086 0.00000 -0.00430 0.00000 62 2S -0.00822 -0.00093 0.00000 -0.00895 0.00000 63 3PX 0.06989 -0.02565 0.00000 0.02487 0.00000 64 3PY -0.00610 0.09251 0.00000 0.01916 0.00000 65 3PZ 0.00000 0.00000 0.05907 0.00000 0.05095 66 4PX 0.05405 -0.02397 0.00000 0.01686 0.00000 67 4PY -0.01144 0.07800 0.00000 0.01379 0.00000 68 4PZ 0.00000 0.00000 0.05140 0.00000 0.05027 69 7 Cl 1S 0.00050 0.01607 -0.00766 0.01203 0.00010 70 2S 0.00059 0.01878 -0.01144 0.01076 0.00040 71 3PX 0.03498 -0.00184 -0.00023 0.00018 0.02197 72 3PY 0.00013 0.02638 -0.01091 0.02876 0.00054 73 3PZ -0.00110 -0.01027 0.03062 0.00821 -0.00039 74 4PX 0.03405 -0.00153 -0.00063 0.00019 0.02388 75 4PY 0.00058 0.03132 -0.01358 0.02587 0.00071 76 4PZ -0.00117 -0.01180 0.03046 0.00734 -0.00017 77 8 Cl 1S 0.00050 0.01607 0.00766 0.01203 -0.00010 78 2S 0.00059 0.01878 0.01144 0.01076 -0.00040 79 3PX 0.03498 -0.00184 0.00023 0.00018 -0.02197 80 3PY 0.00013 0.02638 0.01091 0.02876 -0.00054 81 3PZ 0.00110 0.01027 0.03062 -0.00821 -0.00039 82 4PX 0.03405 -0.00153 0.00063 0.00019 -0.02388 83 4PY 0.00058 0.03132 0.01358 0.02587 -0.00071 84 4PZ 0.00117 0.01180 0.03046 -0.00734 -0.00017 16 17 18 19 20 16 5D-1 0.01618 17 5D+2 0.00000 0.02222 18 5D-2 0.00000 -0.00079 0.02308 19 2 Al 1S 0.00000 0.00002 -0.00002 2.13104 20 2S 0.00000 0.00080 0.00009 -0.53745 2.20369 21 2PX 0.00000 0.00001 0.00165 0.00028 -0.00098 22 2PY 0.00000 0.00467 -0.00006 0.00163 -0.00650 23 2PZ -0.00398 0.00000 0.00000 0.00000 0.00000 24 3S 0.00000 -0.00419 -0.00002 0.02978 -0.18355 25 3PX 0.00000 0.00015 -0.00444 -0.00198 0.00675 26 3PY 0.00000 -0.01086 0.00014 -0.00433 0.01611 27 3PZ 0.01071 0.00000 0.00000 0.00000 0.00000 28 4S 0.00000 -0.00175 -0.00167 0.00184 -0.00242 29 4PX 0.00000 -0.00006 -0.00220 -0.00004 -0.00164 30 4PY 0.00000 -0.00240 -0.00077 0.00023 -0.00369 31 4PZ 0.00253 0.00000 0.00000 0.00000 0.00000 32 5D 0 0.00000 0.00433 0.00013 -0.00264 0.01354 33 5D+1 0.00001 0.00000 0.00000 0.00000 0.00000 34 5D-1 0.00158 0.00000 0.00000 0.00000 0.00000 35 5D+2 0.00000 0.00498 0.00008 0.00201 -0.00981 36 5D-2 0.00000 0.00008 -0.00340 0.00043 -0.00107 37 3 Cl 1S 0.00000 0.01589 -0.02427 0.00017 -0.00081 38 2S 0.00000 0.00614 -0.01191 -0.00022 0.00057 39 3PX 0.00000 0.01466 -0.07337 0.00056 -0.00406 40 3PY 0.00000 -0.06483 -0.00508 -0.00008 0.00040 41 3PZ 0.03005 0.00000 0.00000 0.00000 0.00000 42 4PX 0.00000 0.00622 -0.06221 0.00044 -0.00358 43 4PY 0.00000 -0.06013 -0.01173 0.00032 -0.00141 44 4PZ 0.03030 0.00000 0.00000 0.00000 0.00000 45 4 Cl 1S 0.00000 -0.00089 0.00122 0.00169 -0.01219 46 2S 0.00000 -0.00206 0.00245 -0.00013 0.00819 47 3PX 0.00000 0.00060 -0.00103 -0.01925 0.08698 48 3PY 0.00000 0.00381 0.00256 0.01038 -0.05165 49 3PZ -0.00186 0.00000 0.00000 0.00000 0.00000 50 4PX 0.00000 0.00182 -0.00129 -0.01714 0.07045 51 4PY 0.00000 0.00390 0.00343 0.00933 -0.04208 52 4PZ -0.00277 0.00000 0.00000 0.00000 0.00000 53 5 Br 1S 0.00000 -0.00048 -0.00072 0.00053 -0.00334 54 2S 0.00000 -0.00227 -0.00293 -0.00040 0.00265 55 3PX 0.00000 -0.00049 -0.00148 0.02048 -0.09226 56 3PY 0.00000 0.00356 -0.00291 0.01198 -0.05761 57 3PZ -0.00265 0.00000 0.00000 0.00000 0.00000 58 4PX 0.00000 -0.00156 -0.00131 0.01509 -0.06443 59 4PY 0.00000 0.00344 -0.00322 0.00854 -0.03961 60 4PZ -0.00325 0.00000 0.00000 0.00000 0.00000 61 6 Br 1S 0.00000 0.00480 0.00843 0.00003 -0.00033 62 2S 0.00000 0.01145 0.02069 -0.00010 -0.00047 63 3PX 0.00000 -0.00613 -0.07221 -0.00067 0.00428 64 3PY 0.00000 -0.06300 -0.00099 -0.00020 0.00144 65 3PZ 0.03157 0.00000 0.00000 0.00000 0.00000 66 4PX 0.00000 0.00034 -0.05481 -0.00052 0.00347 67 4PY 0.00000 -0.05233 0.00597 0.00031 -0.00094 68 4PZ 0.02805 0.00000 0.00000 0.00000 0.00000 69 7 Cl 1S -0.01972 -0.00940 -0.00030 -0.00046 -0.00264 70 2S -0.01640 -0.00887 -0.00114 0.00103 0.00484 71 3PX 0.00017 0.00017 -0.02986 0.00007 -0.00043 72 3PY -0.04493 -0.02374 -0.00012 -0.00957 0.04581 73 3PZ 0.03899 0.03492 0.00000 -0.00751 0.03618 74 4PX 0.00001 0.00003 -0.02919 0.00026 -0.00064 75 4PY -0.04143 -0.02368 -0.00079 -0.01023 0.04351 76 4PZ 0.03791 0.03286 0.00043 -0.00912 0.03490 77 8 Cl 1S 0.01972 -0.00940 -0.00030 -0.00046 -0.00264 78 2S 0.01640 -0.00887 -0.00114 0.00103 0.00484 79 3PX -0.00017 0.00017 -0.02986 0.00007 -0.00043 80 3PY 0.04493 -0.02374 -0.00012 -0.00957 0.04581 81 3PZ 0.03899 -0.03492 0.00000 0.00751 -0.03618 82 4PX -0.00001 0.00003 -0.02919 0.00026 -0.00064 83 4PY 0.04143 -0.02368 -0.00079 -0.01023 0.04351 84 4PZ 0.03791 -0.03286 -0.00043 0.00912 -0.03490 21 22 23 24 25 21 2PX 2.01117 22 2PY 0.00004 1.99964 23 2PZ 0.00000 0.00000 1.99240 24 3S 0.00425 0.02325 0.00000 0.61124 25 3PX -0.04041 -0.00151 0.00000 -0.01697 0.28547 26 3PY -0.00142 -0.00882 0.00000 -0.05405 0.00365 27 3PZ 0.00000 0.00000 0.00886 0.00000 0.00000 28 4S 0.00240 -0.01292 0.00000 -0.04100 -0.00053 29 4PX -0.00002 0.00084 0.00000 0.00638 -0.04133 30 4PY 0.00136 -0.02222 0.00000 -0.00460 -0.00294 31 4PZ 0.00000 0.00000 -0.02066 0.00000 0.00000 32 5D 0 0.00057 -0.00744 0.00000 -0.03875 -0.00234 33 5D+1 0.00000 0.00000 -0.00011 0.00000 0.00000 34 5D-1 0.00000 0.00000 -0.00405 0.00000 0.00000 35 5D+2 -0.00106 0.00657 0.00000 0.02275 0.00385 36 5D-2 0.01615 -0.00005 0.00000 0.00159 -0.05280 37 3 Cl 1S -0.00075 -0.00114 0.00000 -0.00009 0.00196 38 2S -0.00124 -0.00283 0.00000 -0.00110 0.00654 39 3PX -0.00066 -0.00145 0.00000 0.00042 0.00258 40 3PY 0.00202 -0.00165 0.00000 0.00040 -0.00900 41 3PZ 0.00000 0.00000 -0.00523 0.00000 0.00000 42 4PX -0.00068 -0.00249 0.00000 0.00156 0.00165 43 4PY 0.00238 -0.00206 0.00000 0.00425 -0.00890 44 4PZ 0.00000 0.00000 -0.00574 0.00000 0.00000 45 4 Cl 1S -0.02811 0.01426 0.00000 -0.00693 0.04181 46 2S -0.01120 0.00432 0.00000 -0.06070 -0.01591 47 3PX 0.07738 -0.05471 0.00000 -0.24197 -0.20568 48 3PY -0.05706 -0.00572 0.00000 0.11134 0.14968 49 3PZ 0.00000 0.00000 -0.03996 0.00000 0.00000 50 4PX 0.06649 -0.04969 0.00000 -0.18575 -0.15172 51 4PY -0.05351 -0.00709 0.00000 0.08114 0.12343 52 4PZ 0.00000 0.00000 -0.04061 0.00000 0.00000 53 5 Br 1S 0.01042 0.00601 0.00000 -0.00827 -0.01079 54 2S 0.02186 0.01232 0.00000 -0.05588 -0.00242 55 3PX 0.07569 0.05822 0.00000 0.25557 -0.20374 56 3PY 0.06182 -0.00200 0.00000 0.13214 -0.16683 57 3PZ 0.00000 0.00000 -0.04097 0.00000 0.00000 58 4PX 0.05563 0.04639 0.00000 0.17284 -0.13364 59 4PY 0.05053 -0.00286 0.00000 0.08570 -0.12527 60 4PZ 0.00000 0.00000 -0.03636 0.00000 0.00000 61 6 Br 1S 0.00031 -0.00053 0.00000 -0.00106 -0.00116 62 2S 0.00136 -0.00281 0.00000 -0.00281 -0.00632 63 3PX -0.00059 0.00173 0.00000 -0.00317 0.00225 64 3PY -0.00188 -0.00111 0.00000 0.00119 0.00834 65 3PZ 0.00000 0.00000 -0.00603 0.00000 0.00000 66 4PX -0.00036 0.00254 0.00000 -0.00422 0.00050 67 4PY -0.00246 -0.00172 0.00000 0.00610 0.00721 68 4PZ 0.00000 0.00000 -0.00581 0.00000 0.00000 69 7 Cl 1S -0.00052 -0.01240 -0.01591 -0.01123 0.00174 70 2S -0.00110 -0.00546 -0.00945 -0.03104 0.00322 71 3PX -0.01358 0.00043 0.00018 0.00222 0.03602 72 3PY -0.00015 0.04217 0.04865 -0.10759 -0.00037 73 3PZ -0.00016 0.04447 0.03194 -0.09016 0.00054 74 4PX -0.01567 0.00045 0.00011 0.00214 0.03404 75 4PY 0.00075 0.03747 0.04573 -0.09792 -0.00152 76 4PZ 0.00031 0.04434 0.03444 -0.07600 -0.00099 77 8 Cl 1S -0.00052 -0.01240 0.01591 -0.01123 0.00174 78 2S -0.00110 -0.00546 0.00945 -0.03104 0.00322 79 3PX -0.01358 0.00043 -0.00018 0.00222 0.03602 80 3PY -0.00015 0.04217 -0.04865 -0.10759 -0.00037 81 3PZ 0.00016 -0.04447 0.03194 0.09016 -0.00054 82 4PX -0.01567 0.00045 -0.00011 0.00214 0.03404 83 4PY 0.00075 0.03747 -0.04573 -0.09792 -0.00152 84 4PZ -0.00031 -0.04434 0.03444 0.07600 0.00099 26 27 28 29 30 26 3PY 0.19120 27 3PZ 0.00000 0.13045 28 4S 0.02652 0.00000 0.02598 29 4PX -0.00391 0.00000 0.00178 0.02017 30 4PY 0.01088 0.00000 0.02795 0.00163 0.04607 31 4PZ 0.00000 0.01521 0.00000 0.00000 0.00000 32 5D 0 0.02354 0.00000 0.00306 0.00010 -0.00562 33 5D+1 0.00000 0.00015 0.00000 0.00000 0.00000 34 5D-1 0.00000 0.02036 0.00000 0.00000 0.00000 35 5D+2 -0.03073 0.00000 0.00778 -0.00060 0.02354 36 5D-2 0.00006 0.00000 0.00279 0.02075 0.00305 37 3 Cl 1S 0.00255 0.00000 0.00346 -0.00098 0.00248 38 2S 0.00715 0.00000 -0.00261 0.00305 -0.00147 39 3PX 0.00524 0.00000 0.03932 -0.00334 0.01899 40 3PY 0.01071 0.00000 0.03255 0.00773 0.02459 41 3PZ 0.00000 0.01372 0.00000 0.00000 0.00000 42 4PX 0.00756 0.00000 0.03417 -0.00095 0.01621 43 4PY 0.00852 0.00000 0.03309 0.00598 0.02411 44 4PZ 0.00000 0.01580 0.00000 0.00000 0.00000 45 4 Cl 1S -0.02005 0.00000 -0.01654 -0.00991 0.00139 46 2S 0.01182 0.00000 -0.00567 -0.00490 0.00397 47 3PX 0.13634 0.00000 0.04886 0.06078 0.04046 48 3PY 0.01005 0.00000 0.05282 0.00655 0.10703 49 3PZ 0.00000 0.10265 0.00000 0.00000 0.00000 50 4PX 0.10921 0.00000 0.04311 0.05294 0.04102 51 4PY 0.01858 0.00000 0.05369 0.01160 0.10428 52 4PZ 0.00000 0.10034 0.00000 0.00000 0.00000 53 5 Br 1S -0.00640 0.00000 -0.00619 0.00351 -0.00086 54 2S -0.00227 0.00000 -0.01170 0.00822 0.00093 55 3PX -0.15013 0.00000 -0.03701 0.06989 -0.02565 56 3PY 0.00417 0.00000 0.03757 -0.00610 0.09251 57 3PZ 0.00000 0.10924 0.00000 0.00000 0.00000 58 4PX -0.11035 0.00000 -0.02811 0.05405 -0.02397 59 4PY 0.01245 0.00000 0.03313 -0.01144 0.07800 60 4PZ 0.00000 0.09623 0.00000 0.00000 0.00000 61 6 Br 1S 0.00109 0.00000 0.00380 0.00068 0.00301 62 2S 0.00588 0.00000 0.00584 -0.00090 0.00543 63 3PX -0.00575 0.00000 -0.03137 -0.00561 -0.01348 64 3PY 0.00882 0.00000 0.01909 -0.00608 0.01868 65 3PZ 0.00000 0.01662 0.00000 0.00000 0.00000 66 4PX -0.00724 0.00000 -0.02288 -0.00273 -0.00938 67 4PY 0.00580 0.00000 0.01700 -0.00381 0.01555 68 4PZ 0.00000 0.01679 0.00000 0.00000 0.00000 69 7 Cl 1S 0.01598 0.02199 -0.00939 -0.00050 -0.01607 70 2S -0.00663 0.00329 -0.00796 -0.00059 -0.01878 71 3PX -0.00198 -0.00056 0.00184 0.03498 -0.00184 72 3PY -0.10505 -0.11809 0.00142 0.00013 0.02638 73 3PZ -0.11239 -0.07247 0.00696 0.00110 0.01027 74 4PX -0.00172 -0.00043 0.00198 0.03405 -0.00153 75 4PY -0.08825 -0.09795 0.00762 0.00058 0.03132 76 4PZ -0.09620 -0.06838 0.00667 0.00117 0.01180 77 8 Cl 1S 0.01598 -0.02199 -0.00939 -0.00050 -0.01607 78 2S -0.00663 -0.00329 -0.00796 -0.00059 -0.01878 79 3PX -0.00198 0.00056 0.00184 0.03498 -0.00184 80 3PY -0.10505 0.11809 0.00142 0.00013 0.02638 81 3PZ 0.11239 -0.07247 -0.00696 -0.00110 -0.01027 82 4PX -0.00172 0.00043 0.00198 0.03405 -0.00153 83 4PY -0.08825 0.09795 0.00762 0.00058 0.03132 84 4PZ 0.09620 -0.06838 -0.00667 -0.00117 -0.01180 31 32 33 34 35 31 4PZ 0.01880 32 5D 0 0.00000 0.00925 33 5D+1 0.00180 0.00000 0.01142 34 5D-1 -0.01201 0.00000 -0.00027 0.01618 35 5D+2 0.00000 -0.00754 0.00000 0.00000 0.02222 36 5D-2 0.00000 0.00078 0.00000 0.00000 -0.00079 37 3 Cl 1S 0.00000 0.00087 0.00000 0.00000 -0.00089 38 2S 0.00000 0.00061 0.00000 0.00000 -0.00206 39 3PX 0.00000 0.00480 0.00000 0.00000 -0.00060 40 3PY 0.00000 -0.00670 0.00000 0.00000 -0.00381 41 3PZ -0.00208 0.00000 0.00246 0.00186 0.00000 42 4PX 0.00000 0.00376 0.00000 0.00000 -0.00182 43 4PY 0.00000 -0.00684 0.00000 0.00000 -0.00390 44 4PZ -0.00253 0.00000 0.00242 0.00277 0.00000 45 4 Cl 1S 0.00000 -0.01376 0.00000 0.00000 0.01589 46 2S 0.00000 -0.00393 0.00000 0.00000 0.00614 47 3PX 0.00000 0.02900 0.00000 0.00000 -0.01466 48 3PY 0.00000 -0.02003 0.00000 0.00000 0.06483 49 3PZ 0.07083 0.00000 0.05254 -0.03005 0.00000 50 4PX 0.00000 0.02172 0.00000 0.00000 -0.00622 51 4PY 0.00000 -0.01623 0.00000 0.00000 0.06013 52 4PZ 0.07075 0.00000 0.05572 -0.03030 0.00000 53 5 Br 1S 0.00000 -0.00430 0.00000 0.00000 0.00480 54 2S 0.00000 -0.00895 0.00000 0.00000 0.01145 55 3PX 0.00000 -0.02487 0.00000 0.00000 0.00613 56 3PY 0.00000 -0.01916 0.00000 0.00000 0.06300 57 3PZ 0.05907 0.00000 -0.05095 -0.03157 0.00000 58 4PX 0.00000 -0.01686 0.00000 0.00000 -0.00034 59 4PY 0.00000 -0.01379 0.00000 0.00000 0.05233 60 4PZ 0.05140 0.00000 -0.05027 -0.02805 0.00000 61 6 Br 1S 0.00000 0.00047 0.00000 0.00000 -0.00048 62 2S 0.00000 0.00146 0.00000 0.00000 -0.00227 63 3PX 0.00000 -0.00583 0.00000 0.00000 0.00049 64 3PY 0.00000 -0.00692 0.00000 0.00000 -0.00356 65 3PZ -0.00011 0.00000 -0.00276 0.00265 0.00000 66 4PX 0.00000 -0.00439 0.00000 0.00000 0.00156 67 4PY 0.00000 -0.00626 0.00000 0.00000 -0.00344 68 4PZ -0.00045 0.00000 -0.00231 0.00325 0.00000 69 7 Cl 1S -0.00766 0.01203 -0.00010 0.01972 -0.00940 70 2S -0.01144 0.01076 -0.00040 0.01640 -0.00887 71 3PX 0.00023 -0.00018 0.02197 0.00017 -0.00017 72 3PY 0.01091 -0.02876 0.00054 -0.04493 0.02374 73 3PZ 0.03062 0.00821 0.00039 -0.03899 0.03492 74 4PX 0.00063 -0.00019 0.02388 0.00001 -0.00003 75 4PY 0.01358 -0.02587 0.00071 -0.04143 0.02368 76 4PZ 0.03046 0.00734 0.00017 -0.03791 0.03286 77 8 Cl 1S 0.00766 0.01203 0.00010 -0.01972 -0.00940 78 2S 0.01144 0.01076 0.00040 -0.01640 -0.00887 79 3PX -0.00023 -0.00018 -0.02197 -0.00017 -0.00017 80 3PY -0.01091 -0.02876 -0.00054 0.04493 0.02374 81 3PZ 0.03062 -0.00821 0.00039 -0.03899 -0.03492 82 4PX -0.00063 -0.00019 -0.02388 -0.00001 -0.00003 83 4PY -0.01358 -0.02587 -0.00071 0.04143 0.02368 84 4PZ 0.03046 -0.00734 0.00017 -0.03791 -0.03286 36 37 38 39 40 36 5D-2 0.02308 37 3 Cl 1S 0.00122 0.72343 38 2S 0.00245 0.50843 0.37380 39 3PX 0.00103 -0.04263 -0.09337 0.47682 40 3PY -0.00256 0.02358 0.05328 0.03581 0.52439 41 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 4PX 0.00129 -0.06811 -0.09489 0.40189 0.08064 43 4PY -0.00343 0.03583 0.05450 0.07573 0.50570 44 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4 Cl 1S -0.02427 -0.00032 -0.00004 -0.00147 0.00190 46 2S -0.01191 -0.00004 -0.00092 -0.00355 0.00103 47 3PX 0.07337 0.00147 0.00355 0.00348 -0.00291 48 3PY 0.00508 -0.00190 -0.00103 -0.00291 0.00500 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4PX 0.06221 0.00112 0.00318 0.00350 -0.00520 51 4PY 0.01173 -0.00292 -0.00138 -0.00740 0.00274 52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 5 Br 1S 0.00843 0.00017 0.00000 -0.00033 0.00053 54 2S 0.02069 0.00052 0.00224 -0.00296 0.00380 55 3PX 0.07221 -0.00055 -0.00401 -0.00401 0.00026 56 3PY 0.00099 -0.00111 -0.00412 -0.00025 0.00348 57 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4PX 0.05481 0.00017 -0.00193 -0.00300 0.00160 59 4PY -0.00597 -0.00111 -0.00241 -0.00267 0.00061 60 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 6 Br 1S -0.00072 0.00133 0.00327 -0.00784 -0.00389 62 2S -0.00293 0.00782 0.01131 -0.03170 -0.03081 63 3PX 0.00148 0.01820 0.02822 0.08052 0.00393 64 3PY 0.00291 -0.00513 -0.03108 0.00377 -0.00678 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4PX 0.00131 0.01218 0.02277 0.06900 0.01684 67 4PY 0.00322 -0.00911 -0.03124 -0.00844 -0.02030 68 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 7 Cl 1S -0.00030 0.00002 0.00323 -0.00699 0.01634 70 2S -0.00114 0.00376 0.00412 0.00425 0.03757 71 3PX 0.02986 0.00975 0.02436 0.00911 -0.02652 72 3PY 0.00012 -0.00922 -0.00645 -0.02931 0.03050 73 3PZ 0.00000 0.00342 -0.00349 0.01536 -0.02548 74 4PX 0.02919 0.01164 0.02499 0.00773 -0.02918 75 4PY 0.00079 -0.00524 -0.00461 -0.01746 0.04161 76 4PZ 0.00043 0.00066 -0.00431 0.00955 -0.03245 77 8 Cl 1S -0.00030 0.00002 0.00323 -0.00699 0.01634 78 2S -0.00114 0.00376 0.00412 0.00425 0.03757 79 3PX 0.02986 0.00975 0.02436 0.00911 -0.02652 80 3PY 0.00012 -0.00922 -0.00645 -0.02931 0.03050 81 3PZ 0.00000 -0.00342 0.00349 -0.01536 0.02548 82 4PX 0.02919 0.01164 0.02499 0.00773 -0.02918 83 4PY 0.00079 -0.00524 -0.00461 -0.01746 0.04161 84 4PZ -0.00043 -0.00066 0.00431 -0.00955 0.03245 41 42 43 44 45 41 3PZ 0.53667 42 4PX 0.00000 0.34633 43 4PY 0.00000 0.11142 0.49217 44 4PZ 0.55102 0.00000 0.00000 0.56641 45 4 Cl 1S 0.00000 -0.00112 0.00292 0.00000 0.72343 46 2S 0.00000 -0.00318 0.00138 0.00000 0.50843 47 3PX 0.00000 0.00350 -0.00740 0.00000 0.04263 48 3PY 0.00000 -0.00520 0.00274 0.00000 -0.02358 49 3PZ -0.00620 0.00000 0.00000 -0.00626 0.00000 50 4PX 0.00000 0.00304 -0.00899 0.00000 0.06811 51 4PY 0.00000 -0.00899 -0.00004 0.00000 -0.03583 52 4PZ -0.00626 0.00000 0.00000 -0.00634 0.00000 53 5 Br 1S 0.00000 0.00012 0.00115 0.00000 0.00133 54 2S 0.00000 -0.00082 0.00451 0.00000 0.00782 55 3PX 0.00000 -0.00371 0.00195 0.00000 -0.01820 56 3PY 0.00000 -0.00118 0.00169 0.00000 0.00513 57 3PZ -0.00468 0.00000 0.00000 -0.00573 0.00000 58 4PX 0.00000 -0.00264 0.00269 0.00000 -0.01218 59 4PY 0.00000 -0.00295 -0.00131 0.00000 0.00911 60 4PZ -0.00493 0.00000 0.00000 -0.00589 0.00000 61 6 Br 1S 0.00000 -0.00494 -0.00538 0.00000 0.00017 62 2S 0.00000 -0.02442 -0.03455 0.00000 0.00052 63 3PX 0.00000 0.07900 0.01507 0.00000 0.00055 64 3PY 0.00000 -0.01199 -0.01456 0.00000 0.00111 65 3PZ -0.01944 0.00000 0.00000 -0.03758 0.00000 66 4PX 0.00000 0.06941 0.02595 0.00000 -0.00017 67 4PY 0.00000 -0.02198 -0.02781 0.00000 0.00111 68 4PZ -0.04288 0.00000 0.00000 -0.06040 0.00000 69 7 Cl 1S -0.01569 -0.00435 0.01199 -0.01661 0.00002 70 2S -0.03684 0.00611 0.03365 -0.03733 0.00376 71 3PX 0.01558 0.01105 -0.03141 0.01321 -0.00975 72 3PY -0.02567 -0.02419 0.02902 -0.02954 0.00922 73 3PZ 0.00991 0.00806 -0.02585 0.00772 0.00342 74 4PX 0.01003 0.00928 -0.03401 0.00726 -0.01164 75 4PY -0.03949 -0.01363 0.04002 -0.04285 0.00524 76 4PZ 0.01154 0.00318 -0.03277 0.00928 0.00066 77 8 Cl 1S 0.01569 -0.00435 0.01199 0.01661 0.00002 78 2S 0.03684 0.00611 0.03365 0.03733 0.00376 79 3PX -0.01558 0.01105 -0.03141 -0.01321 -0.00975 80 3PY 0.02567 -0.02419 0.02902 0.02954 0.00922 81 3PZ 0.00991 -0.00806 0.02585 0.00772 -0.00342 82 4PX -0.01003 0.00928 -0.03401 -0.00726 -0.01164 83 4PY 0.03949 -0.01363 0.04002 0.04285 0.00524 84 4PZ 0.01154 -0.00318 0.03277 0.00928 -0.00066 46 47 48 49 50 46 2S 0.37380 47 3PX 0.09337 0.47682 48 3PY -0.05328 0.03581 0.52439 49 3PZ 0.00000 0.00000 0.00000 0.53667 50 4PX 0.09489 0.40189 0.08064 0.00000 0.34633 51 4PY -0.05450 0.07573 0.50570 0.00000 0.11142 52 4PZ 0.00000 0.00000 0.00000 0.55102 0.00000 53 5 Br 1S 0.00327 0.00784 0.00389 0.00000 0.00494 54 2S 0.01131 0.03170 0.03081 0.00000 0.02442 55 3PX -0.02822 0.08052 0.00393 0.00000 0.07900 56 3PY 0.03108 0.00377 -0.00678 0.00000 -0.01199 57 3PZ 0.00000 0.00000 0.00000 -0.01944 0.00000 58 4PX -0.02277 0.06900 0.01684 0.00000 0.06941 59 4PY 0.03124 -0.00844 -0.02030 0.00000 -0.02198 60 4PZ 0.00000 0.00000 0.00000 -0.04288 0.00000 61 6 Br 1S 0.00000 0.00033 -0.00053 0.00000 -0.00012 62 2S 0.00224 0.00296 -0.00380 0.00000 0.00082 63 3PX 0.00401 -0.00401 0.00026 0.00000 -0.00371 64 3PY 0.00412 -0.00025 0.00348 0.00000 -0.00118 65 3PZ 0.00000 0.00000 0.00000 -0.00468 0.00000 66 4PX 0.00193 -0.00300 0.00160 0.00000 -0.00264 67 4PY 0.00241 -0.00267 0.00061 0.00000 -0.00295 68 4PZ 0.00000 0.00000 0.00000 -0.00493 0.00000 69 7 Cl 1S 0.00323 0.00699 -0.01634 -0.01569 0.00435 70 2S 0.00412 -0.00425 -0.03757 -0.03684 -0.00611 71 3PX -0.02436 0.00911 -0.02652 -0.01558 0.01105 72 3PY 0.00645 -0.02931 0.03050 0.02567 -0.02419 73 3PZ -0.00349 -0.01536 0.02548 0.00991 -0.00806 74 4PX -0.02499 0.00773 -0.02918 -0.01003 0.00928 75 4PY 0.00461 -0.01746 0.04161 0.03949 -0.01363 76 4PZ -0.00431 -0.00955 0.03245 0.01154 -0.00318 77 8 Cl 1S 0.00323 0.00699 -0.01634 0.01569 0.00435 78 2S 0.00412 -0.00425 -0.03757 0.03684 -0.00611 79 3PX -0.02436 0.00911 -0.02652 0.01558 0.01105 80 3PY 0.00645 -0.02931 0.03050 -0.02567 -0.02419 81 3PZ 0.00349 0.01536 -0.02548 0.00991 0.00806 82 4PX -0.02499 0.00773 -0.02918 0.01003 0.00928 83 4PY 0.00461 -0.01746 0.04161 -0.03949 -0.01363 84 4PZ 0.00431 0.00955 -0.03245 0.01154 0.00318 51 52 53 54 55 51 4PY 0.49217 52 4PZ 0.00000 0.56641 53 5 Br 1S 0.00538 0.00000 0.16381 54 2S 0.03455 0.00000 0.43817 1.17777 55 3PX 0.01507 0.00000 -0.02396 -0.09703 0.49791 56 3PY -0.01456 0.00000 -0.01451 -0.06100 -0.05487 57 3PZ 0.00000 -0.03758 0.00000 0.00000 0.00000 58 4PX 0.02595 0.00000 -0.03044 -0.10273 0.37988 59 4PY -0.02781 0.00000 -0.01739 -0.06285 -0.08954 60 4PZ 0.00000 -0.06040 0.00000 0.00000 0.00000 61 6 Br 1S -0.00115 0.00000 0.00000 0.00013 -0.00082 62 2S -0.00451 0.00000 0.00013 0.00006 -0.00315 63 3PX 0.00195 0.00000 0.00082 0.00315 0.00511 64 3PY 0.00169 0.00000 0.00092 0.00343 0.00455 65 3PZ 0.00000 -0.00573 0.00000 0.00000 0.00000 66 4PX 0.00269 0.00000 0.00041 0.00188 0.00445 67 4PY -0.00131 0.00000 0.00173 0.00521 0.00839 68 4PZ 0.00000 -0.00589 0.00000 0.00000 0.00000 69 7 Cl 1S -0.01199 -0.01661 0.00030 0.00243 -0.00864 70 2S -0.03365 -0.03733 0.00149 0.00469 -0.00024 71 3PX -0.03141 -0.01321 0.00502 0.02502 0.01037 72 3PY 0.02902 0.02954 0.00428 0.01267 0.03291 73 3PZ 0.02585 0.00772 0.00118 0.00027 0.01692 74 4PX -0.03401 -0.00726 0.00457 0.02342 0.00822 75 4PY 0.04002 0.04285 0.00127 0.00516 0.02395 76 4PZ 0.03277 0.00928 -0.00014 -0.00283 0.01282 77 8 Cl 1S -0.01199 0.01661 0.00030 0.00243 -0.00864 78 2S -0.03365 0.03733 0.00149 0.00469 -0.00024 79 3PX -0.03141 0.01321 0.00502 0.02502 0.01037 80 3PY 0.02902 -0.02954 0.00428 0.01267 0.03291 81 3PZ -0.02585 0.00772 -0.00118 -0.00027 -0.01692 82 4PX -0.03401 0.00726 0.00457 0.02342 0.00822 83 4PY 0.04002 -0.04285 0.00127 0.00516 0.02395 84 4PZ -0.03277 0.00928 0.00014 0.00283 -0.01282 56 57 58 59 60 56 3PY 0.55883 57 3PZ 0.00000 0.58126 58 4PX -0.09339 0.00000 0.29657 59 4PY 0.48353 0.00000 -0.11215 0.42305 60 4PZ 0.00000 0.54138 0.00000 0.00000 0.50555 61 6 Br 1S -0.00092 0.00000 -0.00041 -0.00173 0.00000 62 2S -0.00343 0.00000 -0.00188 -0.00521 0.00000 63 3PX 0.00455 0.00000 0.00445 0.00839 0.00000 64 3PY 0.00713 0.00000 0.00620 0.00419 0.00000 65 3PZ 0.00000 -0.00774 0.00000 0.00000 -0.00690 66 4PX 0.00620 0.00000 0.00346 0.00866 0.00000 67 4PY 0.00419 0.00000 0.00866 0.00124 0.00000 68 4PZ 0.00000 -0.00690 0.00000 0.00000 -0.00617 69 7 Cl 1S -0.01843 -0.01692 -0.00592 -0.01129 -0.01558 70 2S -0.03824 -0.03695 0.00184 -0.02900 -0.03302 71 3PX 0.02984 0.01653 0.00813 0.03081 0.01054 72 3PY 0.03434 0.02716 0.02624 0.02865 0.02681 73 3PZ 0.02711 0.00949 0.00940 0.02526 0.00515 74 4PX 0.03454 0.01277 0.00598 0.03500 0.00655 75 4PY 0.04483 0.04038 0.01890 0.03763 0.03815 76 4PZ 0.03523 0.01363 0.00591 0.03211 0.00899 77 8 Cl 1S -0.01843 0.01692 -0.00592 -0.01129 0.01558 78 2S -0.03824 0.03695 0.00184 -0.02900 0.03302 79 3PX 0.02984 -0.01653 0.00813 0.03081 -0.01054 80 3PY 0.03434 -0.02716 0.02624 0.02865 -0.02681 81 3PZ -0.02711 0.00949 -0.00940 -0.02526 0.00515 82 4PX 0.03454 -0.01277 0.00598 0.03500 -0.00655 83 4PY 0.04483 -0.04038 0.01890 0.03763 -0.03815 84 4PZ -0.03523 0.01363 -0.00591 -0.03211 0.00899 61 62 63 64 65 61 6 Br 1S 0.16381 62 2S 0.43817 1.17777 63 3PX 0.02396 0.09703 0.49791 64 3PY 0.01451 0.06100 -0.05487 0.55883 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.58126 66 4PX 0.03044 0.10273 0.37988 -0.09339 0.00000 67 4PY 0.01739 0.06285 -0.08954 0.48353 0.00000 68 4PZ 0.00000 0.00000 0.00000 0.00000 0.54138 69 7 Cl 1S 0.00030 0.00243 0.00864 0.01843 -0.01692 70 2S 0.00149 0.00469 0.00024 0.03824 -0.03695 71 3PX -0.00502 -0.02502 0.01037 0.02984 -0.01653 72 3PY -0.00428 -0.01267 0.03291 0.03434 -0.02716 73 3PZ 0.00118 0.00027 -0.01692 -0.02711 0.00949 74 4PX -0.00457 -0.02342 0.00822 0.03454 -0.01277 75 4PY -0.00127 -0.00516 0.02395 0.04483 -0.04038 76 4PZ -0.00014 -0.00283 -0.01282 -0.03523 0.01363 77 8 Cl 1S 0.00030 0.00243 0.00864 0.01843 0.01692 78 2S 0.00149 0.00469 0.00024 0.03824 0.03695 79 3PX -0.00502 -0.02502 0.01037 0.02984 0.01653 80 3PY -0.00428 -0.01267 0.03291 0.03434 0.02716 81 3PZ -0.00118 -0.00027 0.01692 0.02711 0.00949 82 4PX -0.00457 -0.02342 0.00822 0.03454 0.01277 83 4PY -0.00127 -0.00516 0.02395 0.04483 0.04038 84 4PZ 0.00014 0.00283 0.01282 0.03523 0.01363 66 67 68 69 70 66 4PX 0.29657 67 4PY -0.11215 0.42305 68 4PZ 0.00000 0.00000 0.50555 69 7 Cl 1S 0.00592 0.01129 -0.01558 0.72610 70 2S -0.00184 0.02900 -0.03302 0.52264 0.39052 71 3PX 0.00813 0.03081 -0.01054 0.00000 0.00000 72 3PY 0.02624 0.02865 -0.02681 0.00000 0.00000 73 3PZ -0.00940 -0.02526 0.00515 0.03713 0.04990 74 4PX 0.00598 0.03500 -0.00655 0.00000 0.00000 75 4PY 0.01890 0.03763 -0.03815 0.00000 0.00000 76 4PZ -0.00591 -0.03211 0.00899 0.05266 0.05505 77 8 Cl 1S 0.00592 0.01129 0.01558 0.00030 0.00955 78 2S -0.00184 0.02900 0.03302 0.00955 0.01793 79 3PX 0.00813 0.03081 0.01054 0.00000 0.00000 80 3PY 0.02624 0.02865 0.02681 0.00000 0.00000 81 3PZ 0.00940 0.02526 0.00515 -0.02930 -0.04611 82 4PX 0.00598 0.03500 0.00655 0.00000 0.00000 83 4PY 0.01890 0.03763 0.03815 0.00000 0.00000 84 4PZ 0.00591 0.03211 0.00899 -0.02887 -0.04128 71 72 73 74 75 71 3PX 0.56447 72 3PY -0.00080 0.48785 73 3PZ 0.00000 0.00000 0.50819 74 4PX 0.57380 0.00004 0.00000 0.58406 75 4PY 0.00044 0.43648 0.00000 0.00144 0.39457 76 4PZ 0.00000 0.00000 0.47794 0.00000 0.00000 77 8 Cl 1S 0.00000 0.00000 0.02930 0.00000 0.00000 78 2S 0.00000 0.00000 0.04611 0.00000 0.00000 79 3PX -0.01929 0.00033 0.00000 -0.03486 0.00086 80 3PY 0.00033 -0.02881 0.00000 0.00020 -0.02338 81 3PZ 0.00000 0.00000 0.09451 0.00000 0.00000 82 4PX -0.03486 0.00020 0.00000 -0.05097 0.00070 83 4PY 0.00086 -0.02338 0.00000 0.00070 -0.01879 84 4PZ 0.00000 0.00000 0.11028 0.00000 0.00000 76 77 78 79 80 76 4PZ 0.45219 77 8 Cl 1S 0.02887 0.72610 78 2S 0.04128 0.52264 0.39052 79 3PX 0.00000 0.00000 0.00000 0.56447 80 3PY 0.00000 0.00000 0.00000 -0.00080 0.48785 81 3PZ 0.11028 -0.03713 -0.04990 0.00000 0.00000 82 4PX 0.00000 0.00000 0.00000 0.57380 0.00004 83 4PY 0.00000 0.00000 0.00000 0.00044 0.43648 84 4PZ 0.12249 -0.05266 -0.05505 0.00000 0.00000 81 82 83 84 81 3PZ 0.50819 82 4PX 0.00000 0.58406 83 4PY 0.00000 0.00144 0.39457 84 4PZ 0.47794 0.00000 0.00000 0.45219 Full Mulliken population analysis: 1 2 3 4 5 1 1 Al 1S 2.13104 2 2S -0.13220 2.20369 3 2PX 0.00000 0.00000 2.01117 4 2PY 0.00000 0.00000 0.00000 1.99964 5 2PZ 0.00000 0.00000 0.00000 0.00000 1.99240 6 3S 0.00015 -0.04816 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.01030 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.00225 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00226 10 4S 0.00005 -0.00054 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00142 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00132 14 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 2S 0.00000 0.00000 0.00000 0.00000 0.00000 21 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S 0.00000 0.00001 0.00000 0.00000 0.00000 25 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 3PY 0.00000 0.00003 0.00000 -0.00003 0.00000 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 28 4S 0.00000 -0.00019 0.00000 0.00017 0.00000 29 4PX 0.00000 0.00000 -0.00002 0.00000 0.00000 30 4PY 0.00001 -0.00043 0.00000 0.00011 0.00000 31 4PZ 0.00000 0.00000 0.00000 0.00000 0.00001 32 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 33 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 3 Cl 1S 0.00000 -0.00005 -0.00017 -0.00005 0.00000 38 2S 0.00000 0.00037 -0.00032 -0.00007 0.00000 39 3PX 0.00000 -0.00034 -0.00050 -0.00021 0.00000 40 3PY 0.00000 -0.00011 -0.00022 0.00001 0.00000 41 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 42 4PX 0.00018 -0.00703 -0.00353 -0.00185 0.00000 43 4PY 0.00005 -0.00220 -0.00199 0.00001 0.00000 44 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00073 45 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 2S 0.00000 0.00000 0.00000 0.00000 0.00000 47 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 5 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 2S 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 6 Br 1S 0.00000 0.00000 -0.00002 -0.00001 0.00000 62 2S 0.00000 0.00006 -0.00039 -0.00013 0.00000 63 3PX 0.00000 -0.00060 -0.00067 -0.00033 0.00000 64 3PY 0.00000 -0.00022 -0.00035 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 66 4PX 0.00017 -0.00659 -0.00237 -0.00159 0.00000 67 4PY 0.00005 -0.00231 -0.00173 0.00001 0.00000 68 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00063 69 7 Cl 1S 0.00000 0.00000 0.00000 -0.00002 -0.00003 70 2S 0.00000 0.00013 0.00000 -0.00008 -0.00014 71 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 3PY 0.00000 -0.00004 0.00000 -0.00005 -0.00007 73 3PZ 0.00000 -0.00003 0.00000 -0.00006 -0.00004 74 4PX 0.00000 0.00000 -0.00016 0.00000 0.00000 75 4PY 0.00005 -0.00221 0.00000 -0.00083 -0.00144 76 4PZ 0.00004 -0.00172 0.00000 -0.00139 -0.00070 77 8 Cl 1S 0.00000 0.00000 0.00000 -0.00002 -0.00003 78 2S 0.00000 0.00013 0.00000 -0.00008 -0.00014 79 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PY 0.00000 -0.00004 0.00000 -0.00005 -0.00007 81 3PZ 0.00000 -0.00003 0.00000 -0.00006 -0.00004 82 4PX 0.00000 0.00000 -0.00016 0.00000 0.00000 83 4PY 0.00005 -0.00221 0.00000 -0.00083 -0.00144 84 4PZ 0.00004 -0.00172 0.00000 -0.00139 -0.00070 6 7 8 9 10 6 3S 0.61124 7 3PX 0.00000 0.28547 8 3PY 0.00000 0.00000 0.19120 9 3PZ 0.00000 0.00000 0.00000 0.13045 10 4S -0.03435 0.00000 0.00000 0.00000 0.02598 11 4PX 0.00000 -0.02728 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00718 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.01004 0.00000 14 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 2S 0.00001 0.00000 0.00003 0.00000 -0.00019 21 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PY 0.00000 0.00000 -0.00003 0.00000 0.00017 23 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 24 3S -0.00139 0.00000 -0.00023 0.00000 0.00522 25 3PX 0.00000 -0.00011 0.00000 0.00000 0.00000 26 3PY -0.00023 0.00000 0.00243 0.00000 -0.00529 27 3PZ 0.00000 0.00000 0.00000 -0.00084 0.00000 28 4S 0.00522 0.00000 -0.00529 0.00000 -0.00762 29 4PX 0.00000 0.00210 0.00000 0.00000 0.00000 30 4PY 0.00786 0.00000 -0.00326 0.00000 -0.01039 31 4PZ 0.00000 0.00000 0.00000 -0.00019 0.00000 32 5D 0 0.00029 0.00000 0.00075 0.00000 0.00007 33 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 5D-1 0.00000 0.00000 0.00000 -0.00025 0.00000 35 5D+2 0.00016 0.00000 0.00086 0.00000 0.00009 36 5D-2 0.00000 0.00010 0.00000 0.00000 0.00000 37 3 Cl 1S -0.00103 0.01037 0.00261 0.00000 -0.00396 38 2S -0.01777 -0.00576 -0.00225 0.00000 -0.00239 39 3PX 0.02854 0.03271 0.01618 0.00000 -0.00400 40 3PY 0.00690 0.01776 0.00005 0.00000 0.00227 41 3PZ 0.00000 0.00000 0.00000 0.00687 0.00000 42 4PX 0.06923 0.04387 0.03010 0.00000 -0.01205 43 4PY 0.01588 0.03402 0.00169 0.00000 0.00788 44 4PZ 0.00000 0.00000 0.00000 0.02366 0.00000 45 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00004 46 2S 0.00000 -0.00001 0.00003 0.00000 -0.00008 47 3PX 0.00000 0.00000 0.00000 0.00000 0.00013 48 3PY 0.00000 0.00000 0.00000 0.00000 -0.00024 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4PX 0.00000 0.00000 0.00004 0.00000 0.00064 51 4PY -0.00002 -0.00004 -0.00009 0.00000 -0.00145 52 4PZ 0.00000 0.00000 0.00000 0.00002 0.00000 53 5 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00003 54 2S 0.00000 -0.00001 0.00001 0.00000 0.00011 55 3PX 0.00000 0.00000 0.00000 0.00000 0.00013 56 3PY 0.00000 0.00000 0.00000 0.00000 -0.00018 57 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4PX 0.00001 0.00000 0.00005 0.00000 0.00054 59 4PY -0.00004 -0.00005 -0.00008 0.00000 -0.00091 60 4PZ 0.00000 0.00000 0.00000 0.00003 0.00000 61 6 Br 1S -0.00079 0.00179 0.00061 0.00000 -0.00111 62 2S -0.01198 0.00071 0.00038 0.00000 -0.00406 63 3PX 0.03572 0.03723 0.02211 0.00000 -0.00423 64 3PY 0.01054 0.02457 -0.00004 0.00000 0.00245 65 3PZ 0.00000 0.00000 0.00000 0.00823 0.00000 66 4PX 0.06728 0.03519 0.03119 0.00000 -0.00930 67 4PY 0.01904 0.03541 0.00088 0.00000 0.00626 68 4PZ 0.00000 0.00000 0.00000 0.02231 0.00000 69 7 Cl 1S -0.00111 0.00000 0.00230 0.00308 -0.00189 70 2S -0.00689 0.00000 -0.00160 0.00077 -0.00290 71 3PX 0.00000 0.00150 0.00000 0.00000 0.00000 72 3PY 0.00728 0.00000 0.00726 0.01268 -0.00009 73 3PZ 0.00592 0.00000 0.01207 0.00454 -0.00041 74 4PX 0.00000 0.00585 0.00000 0.00000 0.00000 75 4PY 0.02460 0.00000 0.01182 0.02906 -0.00164 76 4PZ 0.01852 0.00000 0.02854 0.00793 -0.00140 77 8 Cl 1S -0.00111 0.00000 0.00230 0.00308 -0.00189 78 2S -0.00689 0.00000 -0.00160 0.00077 -0.00290 79 3PX 0.00000 0.00150 0.00000 0.00000 0.00000 80 3PY 0.00728 0.00000 0.00726 0.01268 -0.00009 81 3PZ 0.00592 0.00000 0.01207 0.00454 -0.00041 82 4PX 0.00000 0.00585 0.00000 0.00000 0.00000 83 4PY 0.02460 0.00000 0.01182 0.02906 -0.00164 84 4PZ 0.01852 0.00000 0.02854 0.00793 -0.00140 11 12 13 14 15 11 4PX 0.02017 12 4PY 0.00000 0.04607 13 4PZ 0.00000 0.00000 0.01880 14 5D 0 0.00000 0.00000 0.00000 0.00925 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.01142 16 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 Al 1S 0.00000 0.00001 0.00000 0.00000 0.00000 20 2S 0.00000 -0.00043 0.00000 0.00000 0.00000 21 2PX -0.00002 0.00000 0.00000 0.00000 0.00000 22 2PY 0.00000 0.00011 0.00000 0.00000 0.00000 23 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 24 3S 0.00000 0.00786 0.00000 0.00029 0.00000 25 3PX 0.00210 0.00000 0.00000 0.00000 0.00000 26 3PY 0.00000 -0.00326 0.00000 0.00075 0.00000 27 3PZ 0.00000 0.00000 -0.00019 0.00000 0.00000 28 4S 0.00000 -0.01039 0.00000 0.00007 0.00000 29 4PX 0.00065 0.00000 0.00000 0.00000 0.00000 30 4PY 0.00000 -0.00841 0.00000 -0.00009 0.00000 31 4PZ 0.00000 0.00000 0.00078 0.00000 0.00000 32 5D 0 0.00000 -0.00009 0.00000 -0.00006 0.00000 33 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 5D-1 0.00000 0.00000 -0.00017 0.00000 0.00000 35 5D+2 0.00000 0.00014 0.00000 0.00011 0.00000 36 5D-2 0.00015 0.00000 0.00000 0.00000 0.00000 37 3 Cl 1S -0.00348 -0.00026 0.00000 0.00148 0.00000 38 2S -0.00256 -0.00109 0.00000 0.00043 0.00000 39 3PX -0.00161 0.00266 0.00000 0.00314 0.00000 40 3PY 0.00043 0.00686 0.00000 0.00114 0.00000 41 3PZ 0.00000 0.00000 0.00698 0.00000 0.00411 42 4PX -0.00102 0.00766 0.00000 0.00218 0.00000 43 4PY 0.00217 0.02486 0.00000 0.00085 0.00000 44 4PZ 0.00000 0.00000 0.02381 0.00000 0.01143 45 4 Cl 1S 0.00002 0.00009 0.00000 0.00000 0.00000 46 2S -0.00012 -0.00013 0.00000 0.00000 0.00000 47 3PX 0.00000 0.00022 0.00000 0.00000 0.00000 48 3PY 0.00009 -0.00056 0.00000 0.00000 0.00000 49 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 50 4PX 0.00000 0.00090 0.00000 0.00000 0.00000 51 4PY 0.00033 -0.00256 0.00000 -0.00001 0.00000 52 4PZ 0.00000 0.00000 -0.00006 0.00000 0.00000 53 5 Br 1S 0.00001 0.00007 0.00000 0.00000 0.00000 54 2S -0.00002 0.00033 0.00000 0.00000 0.00000 55 3PX 0.00001 0.00020 0.00000 0.00000 0.00000 56 3PY 0.00009 -0.00054 0.00000 0.00000 0.00000 57 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4PX 0.00001 0.00063 0.00000 0.00000 0.00000 59 4PY 0.00025 -0.00194 0.00000 -0.00002 0.00000 60 4PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 61 6 Br 1S -0.00097 0.00014 0.00000 0.00031 0.00000 62 2S -0.00388 -0.00025 0.00000 0.00088 0.00000 63 3PX -0.00334 0.00260 0.00000 0.00273 0.00000 64 3PY 0.00062 0.00668 0.00000 0.00120 0.00000 65 3PZ 0.00000 0.00000 0.00769 0.00000 0.00400 66 4PX -0.00197 0.00566 0.00000 0.00129 0.00000 67 4PY 0.00270 0.01891 0.00000 0.00060 0.00000 68 4PZ 0.00000 0.00000 0.01938 0.00000 0.00861 69 7 Cl 1S 0.00000 -0.00425 -0.00197 0.00038 0.00000 70 2S 0.00000 -0.00759 -0.00449 0.00044 0.00000 71 3PX 0.00288 0.00000 0.00000 0.00000 0.00070 72 3PY 0.00000 -0.00004 -0.00089 0.00158 0.00000 73 3PZ 0.00000 -0.00084 0.00010 0.00002 0.00000 74 4PX 0.00985 0.00000 0.00000 0.00000 0.00282 75 4PY 0.00000 0.00136 -0.00324 0.00369 0.00000 76 4PZ 0.00000 -0.00282 0.00176 0.00049 0.00000 77 8 Cl 1S 0.00000 -0.00425 -0.00197 0.00038 0.00000 78 2S 0.00000 -0.00759 -0.00449 0.00044 0.00000 79 3PX 0.00288 0.00000 0.00000 0.00000 0.00070 80 3PY 0.00000 -0.00004 -0.00089 0.00158 0.00000 81 3PZ 0.00000 -0.00084 0.00010 0.00002 0.00000 82 4PX 0.00985 0.00000 0.00000 0.00000 0.00282 83 4PY 0.00000 0.00136 -0.00324 0.00369 0.00000 84 4PZ 0.00000 -0.00282 0.00176 0.00049 0.00000 16 17 18 19 20 16 5D-1 0.01618 17 5D+2 0.00000 0.02222 18 5D-2 0.00000 0.00000 0.02308 19 2 Al 1S 0.00000 0.00000 0.00000 2.13104 20 2S 0.00000 0.00000 0.00000 -0.13220 2.20369 21 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S 0.00000 0.00016 0.00000 0.00015 -0.04816 25 3PX 0.00000 0.00000 0.00010 0.00000 0.00000 26 3PY 0.00000 0.00086 0.00000 0.00000 0.00000 27 3PZ -0.00025 0.00000 0.00000 0.00000 0.00000 28 4S 0.00000 0.00009 0.00000 0.00005 -0.00054 29 4PX 0.00000 0.00000 0.00015 0.00000 0.00000 30 4PY 0.00000 0.00014 0.00000 0.00000 0.00000 31 4PZ -0.00017 0.00000 0.00000 0.00000 0.00000 32 5D 0 0.00000 0.00011 0.00000 0.00000 0.00000 33 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 5D-1 -0.00003 0.00000 0.00000 0.00000 0.00000 35 5D+2 0.00000 0.00023 0.00000 0.00000 0.00000 36 5D-2 0.00000 0.00000 0.00006 0.00000 0.00000 37 3 Cl 1S 0.00000 0.00168 0.00372 0.00000 0.00000 38 2S 0.00000 0.00066 0.00185 0.00000 0.00000 39 3PX 0.00000 0.00106 0.01302 0.00000 0.00000 40 3PY 0.00000 0.00779 -0.00019 0.00000 0.00000 41 3PZ 0.00123 0.00000 0.00000 0.00000 0.00000 42 4PX 0.00000 0.00006 0.01269 0.00000 0.00000 43 4PY 0.00000 0.01326 0.00049 0.00000 0.00000 44 4PZ 0.00326 0.00000 0.00000 0.00000 0.00000 45 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.00005 46 2S 0.00000 0.00000 0.00000 0.00000 0.00037 47 3PX 0.00000 0.00000 0.00000 0.00000 -0.00034 48 3PY 0.00000 0.00000 0.00000 0.00000 -0.00011 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4PX 0.00000 0.00000 0.00000 0.00018 -0.00703 51 4PY 0.00000 -0.00001 -0.00001 0.00005 -0.00220 52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 5 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 2S 0.00000 0.00000 0.00000 0.00000 0.00006 55 3PX 0.00000 0.00000 0.00000 0.00000 -0.00060 56 3PY 0.00000 0.00000 0.00000 0.00000 -0.00022 57 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4PX 0.00000 0.00000 0.00000 0.00017 -0.00659 59 4PY 0.00000 -0.00001 -0.00001 0.00005 -0.00231 60 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 6 Br 1S 0.00000 0.00031 0.00091 0.00000 0.00000 62 2S 0.00000 0.00099 0.00304 0.00000 0.00000 63 3PX 0.00000 0.00036 0.01349 0.00000 0.00000 64 3PY 0.00000 0.00774 0.00005 0.00000 0.00000 65 3PZ 0.00141 0.00000 0.00000 0.00000 0.00000 66 4PX 0.00000 0.00001 0.00898 0.00000 0.00000 67 4PY 0.00000 0.00973 0.00013 0.00000 0.00000 68 4PZ 0.00274 0.00000 0.00000 0.00000 0.00000 69 7 Cl 1S 0.00235 0.00058 0.00000 0.00000 0.00000 70 2S 0.00258 0.00072 0.00000 0.00000 0.00013 71 3PX 0.00000 0.00000 0.00098 0.00000 0.00000 72 3PY 0.00470 0.00089 0.00000 0.00000 -0.00004 73 3PZ 0.00388 0.00238 0.00000 0.00000 -0.00003 74 4PX 0.00000 0.00000 0.00356 0.00000 0.00000 75 4PY 0.00649 0.00047 0.00000 0.00005 -0.00221 76 4PZ 0.00549 0.00452 0.00000 0.00004 -0.00172 77 8 Cl 1S 0.00235 0.00058 0.00000 0.00000 0.00000 78 2S 0.00258 0.00072 0.00000 0.00000 0.00013 79 3PX 0.00000 0.00000 0.00098 0.00000 0.00000 80 3PY 0.00470 0.00089 0.00000 0.00000 -0.00004 81 3PZ 0.00388 0.00238 0.00000 0.00000 -0.00003 82 4PX 0.00000 0.00000 0.00356 0.00000 0.00000 83 4PY 0.00649 0.00047 0.00000 0.00005 -0.00221 84 4PZ 0.00549 0.00452 0.00000 0.00004 -0.00172 21 22 23 24 25 21 2PX 2.01117 22 2PY 0.00000 1.99964 23 2PZ 0.00000 0.00000 1.99240 24 3S 0.00000 0.00000 0.00000 0.61124 25 3PX -0.01030 0.00000 0.00000 0.00000 0.28547 26 3PY 0.00000 -0.00225 0.00000 0.00000 0.00000 27 3PZ 0.00000 0.00000 0.00226 0.00000 0.00000 28 4S 0.00000 0.00000 0.00000 -0.03435 0.00000 29 4PX 0.00000 0.00000 0.00000 0.00000 -0.02728 30 4PY 0.00000 -0.00142 0.00000 0.00000 0.00000 31 4PZ 0.00000 0.00000 -0.00132 0.00000 0.00000 32 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 33 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 39 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 4PY 0.00000 0.00000 0.00000 -0.00002 -0.00004 44 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4 Cl 1S -0.00017 -0.00005 0.00000 -0.00103 0.01037 46 2S -0.00032 -0.00007 0.00000 -0.01777 -0.00576 47 3PX -0.00050 -0.00021 0.00000 0.02854 0.03271 48 3PY -0.00022 0.00001 0.00000 0.00690 0.01776 49 3PZ 0.00000 0.00000 -0.00003 0.00000 0.00000 50 4PX -0.00353 -0.00185 0.00000 0.06923 0.04387 51 4PY -0.00199 0.00001 0.00000 0.01588 0.03402 52 4PZ 0.00000 0.00000 -0.00073 0.00000 0.00000 53 5 Br 1S -0.00002 -0.00001 0.00000 -0.00079 0.00179 54 2S -0.00039 -0.00013 0.00000 -0.01198 0.00071 55 3PX -0.00067 -0.00033 0.00000 0.03572 0.03723 56 3PY -0.00035 0.00000 0.00000 0.01054 0.02457 57 3PZ 0.00000 0.00000 -0.00005 0.00000 0.00000 58 4PX -0.00237 -0.00159 0.00000 0.06728 0.03519 59 4PY -0.00173 0.00001 0.00000 0.01904 0.03541 60 4PZ 0.00000 0.00000 -0.00063 0.00000 0.00000 61 6 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4PX 0.00000 0.00000 0.00000 0.00001 0.00000 67 4PY 0.00000 0.00000 0.00000 -0.00004 -0.00005 68 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 7 Cl 1S 0.00000 -0.00002 -0.00003 -0.00111 0.00000 70 2S 0.00000 -0.00008 -0.00014 -0.00689 0.00000 71 3PX 0.00000 0.00000 0.00000 0.00000 0.00150 72 3PY 0.00000 -0.00005 -0.00007 0.00728 0.00000 73 3PZ 0.00000 -0.00006 -0.00004 0.00592 0.00000 74 4PX -0.00016 0.00000 0.00000 0.00000 0.00585 75 4PY 0.00000 -0.00083 -0.00144 0.02460 0.00000 76 4PZ 0.00000 -0.00139 -0.00070 0.01852 0.00000 77 8 Cl 1S 0.00000 -0.00002 -0.00003 -0.00111 0.00000 78 2S 0.00000 -0.00008 -0.00014 -0.00689 0.00000 79 3PX 0.00000 0.00000 0.00000 0.00000 0.00150 80 3PY 0.00000 -0.00005 -0.00007 0.00728 0.00000 81 3PZ 0.00000 -0.00006 -0.00004 0.00592 0.00000 82 4PX -0.00016 0.00000 0.00000 0.00000 0.00585 83 4PY 0.00000 -0.00083 -0.00144 0.02460 0.00000 84 4PZ 0.00000 -0.00139 -0.00070 0.01852 0.00000 26 27 28 29 30 26 3PY 0.19120 27 3PZ 0.00000 0.13045 28 4S 0.00000 0.00000 0.02598 29 4PX 0.00000 0.00000 0.00000 0.02017 30 4PY 0.00718 0.00000 0.00000 0.00000 0.04607 31 4PZ 0.00000 0.01004 0.00000 0.00000 0.00000 32 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 33 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 3 Cl 1S 0.00000 0.00000 0.00004 0.00002 0.00009 38 2S 0.00003 0.00000 -0.00008 -0.00012 -0.00013 39 3PX 0.00000 0.00000 0.00013 0.00000 0.00022 40 3PY 0.00000 0.00000 -0.00024 0.00009 -0.00056 41 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 4PX 0.00004 0.00000 0.00064 0.00000 0.00090 43 4PY -0.00009 0.00000 -0.00145 0.00033 -0.00256 44 4PZ 0.00000 0.00002 0.00000 0.00000 0.00000 45 4 Cl 1S 0.00261 0.00000 -0.00396 -0.00348 -0.00026 46 2S -0.00225 0.00000 -0.00239 -0.00256 -0.00109 47 3PX 0.01618 0.00000 -0.00400 -0.00161 0.00266 48 3PY 0.00005 0.00000 0.00227 0.00043 0.00686 49 3PZ 0.00000 0.00687 0.00000 0.00000 0.00000 50 4PX 0.03010 0.00000 -0.01205 -0.00102 0.00766 51 4PY 0.00169 0.00000 0.00788 0.00217 0.02486 52 4PZ 0.00000 0.02366 0.00000 0.00000 0.00000 53 5 Br 1S 0.00061 0.00000 -0.00111 -0.00097 0.00014 54 2S 0.00038 0.00000 -0.00406 -0.00388 -0.00025 55 3PX 0.02211 0.00000 -0.00423 -0.00334 0.00260 56 3PY -0.00004 0.00000 0.00245 0.00062 0.00668 57 3PZ 0.00000 0.00823 0.00000 0.00000 0.00000 58 4PX 0.03119 0.00000 -0.00930 -0.00197 0.00566 59 4PY 0.00088 0.00000 0.00626 0.00270 0.01891 60 4PZ 0.00000 0.02231 0.00000 0.00000 0.00000 61 6 Br 1S 0.00000 0.00000 0.00003 0.00001 0.00007 62 2S 0.00001 0.00000 0.00011 -0.00002 0.00033 63 3PX 0.00000 0.00000 0.00013 0.00001 0.00020 64 3PY 0.00000 0.00000 -0.00018 0.00009 -0.00054 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4PX 0.00005 0.00000 0.00054 0.00001 0.00063 67 4PY -0.00008 0.00000 -0.00091 0.00025 -0.00194 68 4PZ 0.00000 0.00003 0.00000 0.00000 0.00000 69 7 Cl 1S 0.00230 0.00308 -0.00189 0.00000 -0.00425 70 2S -0.00160 0.00077 -0.00290 0.00000 -0.00759 71 3PX 0.00000 0.00000 0.00000 0.00288 0.00000 72 3PY 0.00726 0.01268 -0.00009 0.00000 -0.00004 73 3PZ 0.01207 0.00454 -0.00041 0.00000 -0.00084 74 4PX 0.00000 0.00000 0.00000 0.00985 0.00000 75 4PY 0.01182 0.02906 -0.00164 0.00000 0.00136 76 4PZ 0.02854 0.00793 -0.00140 0.00000 -0.00282 77 8 Cl 1S 0.00230 0.00308 -0.00189 0.00000 -0.00425 78 2S -0.00160 0.00077 -0.00290 0.00000 -0.00759 79 3PX 0.00000 0.00000 0.00000 0.00288 0.00000 80 3PY 0.00726 0.01268 -0.00009 0.00000 -0.00004 81 3PZ 0.01207 0.00454 -0.00041 0.00000 -0.00084 82 4PX 0.00000 0.00000 0.00000 0.00985 0.00000 83 4PY 0.01182 0.02906 -0.00164 0.00000 0.00136 84 4PZ 0.02854 0.00793 -0.00140 0.00000 -0.00282 31 32 33 34 35 31 4PZ 0.01880 32 5D 0 0.00000 0.00925 33 5D+1 0.00000 0.00000 0.01142 34 5D-1 0.00000 0.00000 0.00000 0.01618 35 5D+2 0.00000 0.00000 0.00000 0.00000 0.02222 36 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 2S 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 42 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 4PY 0.00000 -0.00001 0.00000 0.00000 -0.00001 44 4PZ -0.00006 0.00000 0.00000 0.00000 0.00000 45 4 Cl 1S 0.00000 0.00148 0.00000 0.00000 0.00168 46 2S 0.00000 0.00043 0.00000 0.00000 0.00066 47 3PX 0.00000 0.00314 0.00000 0.00000 0.00106 48 3PY 0.00000 0.00114 0.00000 0.00000 0.00779 49 3PZ 0.00698 0.00000 0.00411 0.00123 0.00000 50 4PX 0.00000 0.00218 0.00000 0.00000 0.00006 51 4PY 0.00000 0.00085 0.00000 0.00000 0.01326 52 4PZ 0.02381 0.00000 0.01143 0.00326 0.00000 53 5 Br 1S 0.00000 0.00031 0.00000 0.00000 0.00031 54 2S 0.00000 0.00088 0.00000 0.00000 0.00099 55 3PX 0.00000 0.00273 0.00000 0.00000 0.00036 56 3PY 0.00000 0.00120 0.00000 0.00000 0.00774 57 3PZ 0.00769 0.00000 0.00400 0.00141 0.00000 58 4PX 0.00000 0.00129 0.00000 0.00000 0.00001 59 4PY 0.00000 0.00060 0.00000 0.00000 0.00973 60 4PZ 0.01938 0.00000 0.00861 0.00274 0.00000 61 6 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 67 4PY 0.00000 -0.00002 0.00000 0.00000 -0.00001 68 4PZ -0.00001 0.00000 0.00000 0.00000 0.00000 69 7 Cl 1S -0.00197 0.00038 0.00000 0.00235 0.00058 70 2S -0.00449 0.00044 0.00000 0.00258 0.00072 71 3PX 0.00000 0.00000 0.00070 0.00000 0.00000 72 3PY -0.00089 0.00158 0.00000 0.00470 0.00089 73 3PZ 0.00010 0.00002 0.00000 0.00388 0.00238 74 4PX 0.00000 0.00000 0.00282 0.00000 0.00000 75 4PY -0.00324 0.00369 0.00000 0.00649 0.00047 76 4PZ 0.00176 0.00049 0.00000 0.00549 0.00452 77 8 Cl 1S -0.00197 0.00038 0.00000 0.00235 0.00058 78 2S -0.00449 0.00044 0.00000 0.00258 0.00072 79 3PX 0.00000 0.00000 0.00070 0.00000 0.00000 80 3PY -0.00089 0.00158 0.00000 0.00470 0.00089 81 3PZ 0.00010 0.00002 0.00000 0.00388 0.00238 82 4PX 0.00000 0.00000 0.00282 0.00000 0.00000 83 4PY -0.00324 0.00369 0.00000 0.00649 0.00047 84 4PZ 0.00176 0.00049 0.00000 0.00549 0.00452 36 37 38 39 40 36 5D-2 0.02308 37 3 Cl 1S 0.00000 0.72343 38 2S 0.00000 0.43171 0.37380 39 3PX 0.00000 0.00000 0.00000 0.47682 40 3PY 0.00000 0.00000 0.00000 0.00000 0.52439 41 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 4PX 0.00000 0.00000 0.00000 0.25628 0.00000 43 4PY -0.00001 0.00000 0.00000 0.00000 0.32247 44 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4 Cl 1S 0.00372 0.00000 0.00000 0.00000 0.00000 46 2S 0.00185 0.00000 0.00000 0.00000 0.00000 47 3PX 0.01302 0.00000 0.00000 0.00000 0.00000 48 3PY -0.00019 0.00000 0.00000 0.00000 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4PX 0.01269 0.00000 0.00000 0.00000 0.00000 51 4PY 0.00049 0.00000 0.00000 0.00000 0.00000 52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 5 Br 1S 0.00091 0.00000 0.00000 0.00000 0.00000 54 2S 0.00304 0.00000 0.00000 0.00000 0.00000 55 3PX 0.01349 0.00000 0.00000 0.00000 0.00000 56 3PY 0.00005 0.00000 0.00000 0.00000 0.00000 57 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4PX 0.00898 0.00000 0.00000 0.00000 0.00000 59 4PY 0.00013 0.00000 0.00000 0.00000 0.00000 60 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 6 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00001 0.00011 -0.00003 0.00000 63 3PX 0.00000 0.00000 -0.00012 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4PX 0.00000 -0.00017 -0.00131 -0.00103 -0.00001 67 4PY -0.00001 0.00000 0.00007 0.00001 -0.00003 68 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 7 Cl 1S 0.00000 0.00000 0.00001 0.00000 0.00000 70 2S 0.00000 0.00001 0.00009 0.00001 -0.00010 71 3PX 0.00098 0.00000 -0.00005 0.00000 0.00000 72 3PY 0.00000 0.00000 -0.00002 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 74 4PX 0.00356 -0.00005 -0.00063 -0.00002 -0.00012 75 4PY 0.00000 -0.00004 -0.00017 -0.00007 -0.00022 76 4PZ 0.00000 0.00000 0.00009 -0.00002 -0.00012 77 8 Cl 1S 0.00000 0.00000 0.00001 0.00000 0.00000 78 2S 0.00000 0.00001 0.00009 0.00001 -0.00010 79 3PX 0.00098 0.00000 -0.00005 0.00000 0.00000 80 3PY 0.00000 0.00000 -0.00002 0.00000 0.00000 81 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 82 4PX 0.00356 -0.00005 -0.00063 -0.00002 -0.00012 83 4PY 0.00000 -0.00004 -0.00017 -0.00007 -0.00022 84 4PZ 0.00000 0.00000 0.00009 -0.00002 -0.00012 41 42 43 44 45 41 3PZ 0.53667 42 4PX 0.00000 0.34633 43 4PY 0.00000 0.00000 0.49217 44 4PZ 0.35138 0.00000 0.00000 0.56641 45 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.72343 46 2S 0.00000 0.00000 0.00000 0.00000 0.43171 47 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 5 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 2S 0.00000 0.00000 0.00000 0.00000 0.00001 55 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4PX 0.00000 0.00000 0.00000 0.00000 -0.00017 59 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 6 Br 1S 0.00000 -0.00002 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00058 -0.00003 0.00000 0.00000 63 3PX 0.00000 -0.00092 -0.00001 0.00000 0.00000 64 3PY 0.00000 0.00001 -0.00001 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 66 4PX 0.00000 -0.00798 -0.00013 0.00000 0.00000 67 4PY 0.00000 0.00011 -0.00044 0.00000 0.00000 68 4PZ -0.00006 0.00000 0.00000 -0.00096 0.00000 69 7 Cl 1S 0.00000 -0.00002 -0.00008 -0.00007 0.00000 70 2S -0.00006 0.00015 -0.00120 -0.00082 0.00001 71 3PX 0.00000 -0.00002 -0.00013 -0.00003 0.00000 72 3PY 0.00000 -0.00010 -0.00015 -0.00011 0.00000 73 3PZ 0.00000 -0.00002 -0.00010 -0.00001 0.00000 74 4PX -0.00003 -0.00016 -0.00154 -0.00020 -0.00005 75 4PY -0.00015 -0.00062 -0.00201 -0.00168 -0.00004 76 4PZ -0.00002 -0.00009 -0.00129 -0.00009 0.00000 77 8 Cl 1S 0.00000 -0.00002 -0.00008 -0.00007 0.00000 78 2S -0.00006 0.00015 -0.00120 -0.00082 0.00001 79 3PX 0.00000 -0.00002 -0.00013 -0.00003 0.00000 80 3PY 0.00000 -0.00010 -0.00015 -0.00011 0.00000 81 3PZ 0.00000 -0.00002 -0.00010 -0.00001 0.00000 82 4PX -0.00003 -0.00016 -0.00154 -0.00020 -0.00005 83 4PY -0.00015 -0.00062 -0.00201 -0.00168 -0.00004 84 4PZ -0.00002 -0.00009 -0.00129 -0.00009 0.00000 46 47 48 49 50 46 2S 0.37380 47 3PX 0.00000 0.47682 48 3PY 0.00000 0.00000 0.52439 49 3PZ 0.00000 0.00000 0.00000 0.53667 50 4PX 0.00000 0.25628 0.00000 0.00000 0.34633 51 4PY 0.00000 0.00000 0.32247 0.00000 0.00000 52 4PZ 0.00000 0.00000 0.00000 0.35138 0.00000 53 5 Br 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 54 2S 0.00011 -0.00003 0.00000 0.00000 -0.00058 55 3PX -0.00012 0.00000 0.00000 0.00000 -0.00092 56 3PY 0.00001 0.00000 0.00000 0.00000 0.00001 57 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4PX -0.00131 -0.00103 -0.00001 0.00000 -0.00798 59 4PY 0.00007 0.00001 -0.00003 0.00000 0.00011 60 4PZ 0.00000 0.00000 0.00000 -0.00006 0.00000 61 6 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 67 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 68 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 7 Cl 1S 0.00001 0.00000 0.00000 0.00000 -0.00002 70 2S 0.00009 0.00001 -0.00010 -0.00006 0.00015 71 3PX -0.00005 0.00000 0.00000 0.00000 -0.00002 72 3PY -0.00002 0.00000 0.00000 0.00000 -0.00010 73 3PZ 0.00001 0.00000 0.00000 0.00000 -0.00002 74 4PX -0.00063 -0.00002 -0.00012 -0.00003 -0.00016 75 4PY -0.00017 -0.00007 -0.00022 -0.00015 -0.00062 76 4PZ 0.00009 -0.00002 -0.00012 -0.00002 -0.00009 77 8 Cl 1S 0.00001 0.00000 0.00000 0.00000 -0.00002 78 2S 0.00009 0.00001 -0.00010 -0.00006 0.00015 79 3PX -0.00005 0.00000 0.00000 0.00000 -0.00002 80 3PY -0.00002 0.00000 0.00000 0.00000 -0.00010 81 3PZ 0.00001 0.00000 0.00000 0.00000 -0.00002 82 4PX -0.00063 -0.00002 -0.00012 -0.00003 -0.00016 83 4PY -0.00017 -0.00007 -0.00022 -0.00015 -0.00062 84 4PZ 0.00009 -0.00002 -0.00012 -0.00002 -0.00009 51 52 53 54 55 51 4PY 0.49217 52 4PZ 0.00000 0.56641 53 5 Br 1S 0.00000 0.00000 0.16381 54 2S -0.00003 0.00000 0.31619 1.17777 55 3PX -0.00001 0.00000 0.00000 0.00000 0.49791 56 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 57 3PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 58 4PX -0.00013 0.00000 0.00000 0.00000 0.25816 59 4PY -0.00044 0.00000 0.00000 0.00000 0.00000 60 4PZ 0.00000 -0.00096 0.00000 0.00000 0.00000 61 6 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 67 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 68 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 7 Cl 1S -0.00008 -0.00007 0.00000 0.00000 0.00000 70 2S -0.00120 -0.00082 0.00000 0.00005 0.00000 71 3PX -0.00013 -0.00003 0.00000 -0.00002 0.00000 72 3PY -0.00015 -0.00011 0.00000 -0.00001 0.00000 73 3PZ -0.00010 -0.00001 0.00000 0.00000 0.00000 74 4PX -0.00154 -0.00020 -0.00001 -0.00033 -0.00002 75 4PY -0.00201 -0.00168 0.00000 -0.00010 -0.00014 76 4PZ -0.00129 -0.00009 0.00000 0.00003 -0.00004 77 8 Cl 1S -0.00008 -0.00007 0.00000 0.00000 0.00000 78 2S -0.00120 -0.00082 0.00000 0.00005 0.00000 79 3PX -0.00013 -0.00003 0.00000 -0.00002 0.00000 80 3PY -0.00015 -0.00011 0.00000 -0.00001 0.00000 81 3PZ -0.00010 -0.00001 0.00000 0.00000 0.00000 82 4PX -0.00154 -0.00020 -0.00001 -0.00033 -0.00002 83 4PY -0.00201 -0.00168 0.00000 -0.00010 -0.00014 84 4PZ -0.00129 -0.00009 0.00000 0.00003 -0.00004 56 57 58 59 60 56 3PY 0.55883 57 3PZ 0.00000 0.58126 58 4PX 0.00000 0.00000 0.29657 59 4PY 0.32860 0.00000 0.00000 0.42305 60 4PZ 0.00000 0.36792 0.00000 0.00000 0.50555 61 6 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 67 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 68 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 7 Cl 1S 0.00000 0.00000 -0.00005 -0.00013 -0.00011 70 2S -0.00014 -0.00008 0.00006 -0.00135 -0.00089 71 3PX 0.00000 0.00000 -0.00003 -0.00022 -0.00004 72 3PY 0.00000 0.00000 -0.00019 -0.00024 -0.00016 73 3PZ 0.00000 0.00000 -0.00004 -0.00015 -0.00001 74 4PX -0.00019 -0.00004 -0.00012 -0.00192 -0.00021 75 4PY -0.00031 -0.00019 -0.00103 -0.00225 -0.00172 76 4PZ -0.00016 -0.00002 -0.00019 -0.00145 -0.00008 77 8 Cl 1S 0.00000 0.00000 -0.00005 -0.00013 -0.00011 78 2S -0.00014 -0.00008 0.00006 -0.00135 -0.00089 79 3PX 0.00000 0.00000 -0.00003 -0.00022 -0.00004 80 3PY 0.00000 0.00000 -0.00019 -0.00024 -0.00016 81 3PZ 0.00000 0.00000 -0.00004 -0.00015 -0.00001 82 4PX -0.00019 -0.00004 -0.00012 -0.00192 -0.00021 83 4PY -0.00031 -0.00019 -0.00103 -0.00225 -0.00172 84 4PZ -0.00016 -0.00002 -0.00019 -0.00145 -0.00008 61 62 63 64 65 61 6 Br 1S 0.16381 62 2S 0.31619 1.17777 63 3PX 0.00000 0.00000 0.49791 64 3PY 0.00000 0.00000 0.00000 0.55883 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.58126 66 4PX 0.00000 0.00000 0.25816 0.00000 0.00000 67 4PY 0.00000 0.00000 0.00000 0.32860 0.00000 68 4PZ 0.00000 0.00000 0.00000 0.00000 0.36792 69 7 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00005 0.00000 -0.00014 -0.00008 71 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 72 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4PX -0.00001 -0.00033 -0.00002 -0.00019 -0.00004 75 4PY 0.00000 -0.00010 -0.00014 -0.00031 -0.00019 76 4PZ 0.00000 0.00003 -0.00004 -0.00016 -0.00002 77 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00005 0.00000 -0.00014 -0.00008 79 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 80 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 81 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 4PX -0.00001 -0.00033 -0.00002 -0.00019 -0.00004 83 4PY 0.00000 -0.00010 -0.00014 -0.00031 -0.00019 84 4PZ 0.00000 0.00003 -0.00004 -0.00016 -0.00002 66 67 68 69 70 66 4PX 0.29657 67 4PY 0.00000 0.42305 68 4PZ 0.00000 0.00000 0.50555 69 7 Cl 1S -0.00005 -0.00013 -0.00011 0.72610 70 2S 0.00006 -0.00135 -0.00089 0.44377 0.39052 71 3PX -0.00003 -0.00022 -0.00004 0.00000 0.00000 72 3PY -0.00019 -0.00024 -0.00016 0.00000 0.00000 73 3PZ -0.00004 -0.00015 -0.00001 0.00000 0.00000 74 4PX -0.00012 -0.00192 -0.00021 0.00000 0.00000 75 4PY -0.00103 -0.00225 -0.00172 0.00000 0.00000 76 4PZ -0.00019 -0.00145 -0.00008 0.00000 0.00000 77 8 Cl 1S -0.00005 -0.00013 -0.00011 0.00000 0.00010 78 2S 0.00006 -0.00135 -0.00089 0.00010 0.00084 79 3PX -0.00003 -0.00022 -0.00004 0.00000 0.00000 80 3PY -0.00019 -0.00024 -0.00016 0.00000 0.00000 81 3PZ -0.00004 -0.00015 -0.00001 -0.00001 -0.00052 82 4PX -0.00012 -0.00192 -0.00021 0.00000 0.00000 83 4PY -0.00103 -0.00225 -0.00172 0.00000 0.00000 84 4PZ -0.00019 -0.00145 -0.00008 -0.00079 -0.00403 71 72 73 74 75 71 3PX 0.56447 72 3PY 0.00000 0.48785 73 3PZ 0.00000 0.00000 0.50819 74 4PX 0.36590 0.00000 0.00000 0.58406 75 4PY 0.00000 0.27834 0.00000 0.00000 0.39457 76 4PZ 0.00000 0.00000 0.30478 0.00000 0.00000 77 8 Cl 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 78 2S 0.00000 0.00000 -0.00052 0.00000 0.00000 79 3PX 0.00000 0.00000 0.00000 -0.00011 0.00000 80 3PY 0.00000 0.00000 0.00000 0.00000 -0.00007 81 3PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 82 4PX -0.00011 0.00000 0.00000 -0.00168 0.00000 83 4PY 0.00000 -0.00007 0.00000 0.00000 -0.00062 84 4PZ 0.00000 0.00000 -0.00337 0.00000 0.00000 76 77 78 79 80 76 4PZ 0.45219 77 8 Cl 1S -0.00079 0.72610 78 2S -0.00403 0.44377 0.39052 79 3PX 0.00000 0.00000 0.00000 0.56447 80 3PY 0.00000 0.00000 0.00000 0.00000 0.48785 81 3PZ -0.00337 0.00000 0.00000 0.00000 0.00000 82 4PX 0.00000 0.00000 0.00000 0.36590 0.00000 83 4PY 0.00000 0.00000 0.00000 0.00000 0.27834 84 4PZ -0.02348 0.00000 0.00000 0.00000 0.00000 81 82 83 84 81 3PZ 0.50819 82 4PX 0.00000 0.58406 83 4PY 0.00000 0.00000 0.39457 84 4PZ 0.30478 0.00000 0.00000 0.45219 Gross orbital populations: 1 1 1 Al 1S 1.99971 2 2S 1.99542 3 2PX 1.98826 4 2PY 1.98713 5 2PZ 1.98710 6 3S 0.85897 7 3PX 0.53243 8 3PY 0.41565 9 3PZ 0.31869 10 4S -0.06693 11 4PX 0.00898 12 4PY 0.08014 13 4PZ 0.06829 14 5D 0 0.03970 15 5D+1 0.04660 16 5D-1 0.07536 17 5D+2 0.08655 18 5D-2 0.09062 19 2 Al 1S 1.99971 20 2S 1.99542 21 2PX 1.98826 22 2PY 1.98713 23 2PZ 1.98710 24 3S 0.85897 25 3PX 0.53243 26 3PY 0.41565 27 3PZ 0.31869 28 4S -0.06693 29 4PX 0.00898 30 4PY 0.08014 31 4PZ 0.06829 32 5D 0 0.03970 33 5D+1 0.04660 34 5D-1 0.07536 35 5D+2 0.08655 36 5D-2 0.09062 37 3 Cl 1S 1.16584 38 2S 0.77374 39 3PX 0.82282 40 3PY 0.88768 41 3PZ 0.90665 42 4PX 0.73353 43 4PY 0.89416 44 4PZ 0.97214 45 4 Cl 1S 1.16584 46 2S 0.77374 47 3PX 0.82282 48 3PY 0.88768 49 3PZ 0.90665 50 4PX 0.73353 51 4PY 0.89416 52 4PZ 0.97214 53 5 Br 1S 0.48122 54 2S 1.47849 55 3PX 0.86004 56 3PY 0.93842 57 3PZ 0.96976 58 4PX 0.67011 59 4PY 0.82282 60 4PZ 0.91845 61 6 Br 1S 0.48122 62 2S 1.47849 63 3PX 0.86004 64 3PY 0.93842 65 3PZ 0.96976 66 4PX 0.67011 67 4PY 0.82282 68 4PZ 0.91845 69 7 Cl 1S 1.16713 70 2S 0.78404 71 3PX 0.94128 72 3PY 0.83057 73 3PZ 0.86347 74 4PX 0.98082 75 4PY 0.78718 76 4PZ 0.83696 77 8 Cl 1S 1.16713 78 2S 0.78404 79 3PX 0.94128 80 3PY 0.83057 81 3PZ 0.86347 82 4PX 0.98082 83 4PY 0.78718 84 4PZ 0.83696 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.273182 -0.018900 0.433360 -0.002844 -0.001328 0.436146 2 Al -0.018900 11.273182 -0.002844 0.433360 0.436146 -0.001328 3 Cl 0.433360 -0.002844 6.763698 0.000000 -0.000002 -0.013546 4 Cl -0.002844 0.433360 0.000000 6.763698 -0.013546 -0.000002 5 Br -0.001328 0.436146 -0.000002 -0.013546 6.746514 -0.000003 6 Br 0.436146 -0.001328 -0.013546 -0.000002 -0.000003 6.746514 7 Cl 0.196528 0.196528 -0.012056 -0.012056 -0.014234 -0.014234 8 Cl 0.196528 0.196528 -0.012056 -0.012056 -0.014234 -0.014234 7 8 1 Al 0.196528 0.196528 2 Al 0.196528 0.196528 3 Cl -0.012056 -0.012056 4 Cl -0.012056 -0.012056 5 Br -0.014234 -0.014234 6 Br -0.014234 -0.014234 7 Cl 6.893528 -0.042544 8 Cl -0.042544 6.893528 Mulliken charges: 1 1 Al 0.487327 2 Al 0.487327 3 Cl -0.156553 4 Cl -0.156553 5 Br -0.139315 6 Br -0.139315 7 Cl -0.191459 8 Cl -0.191459 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.487327 2 Al 0.487327 3 Cl -0.156553 4 Cl -0.156553 5 Br -0.139315 6 Br -0.139315 7 Cl -0.191459 8 Cl -0.191459 Electronic spatial extent (au): = 1744.4196 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -112.8650 YY= -113.3423 ZZ= -103.0982 XY= 2.2186 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0966 YY= -3.5738 ZZ= 6.6703 XY= 2.2186 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1345.4446 YYYY= -3110.8645 ZZZZ= -515.1197 XXXY= -126.3430 XXXZ= 0.0000 YYYX= -126.4798 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -769.3133 XXZZ= -313.3967 YYZZ= -567.8093 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -52.0940 N-N= 3.328120851793D+02 E-N=-1.992150462710D+03 KE= 5.147582540105D+02 Symmetry AG KE= 2.310495023075D+02 Symmetry BG KE= 2.623414332971D+01 Symmetry AU KE= 2.567479667833D+01 Symmetry BU KE= 2.317998116949D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -56.172931 79.222978 2 (BU)--O -56.172915 79.225027 3 (AG)--O -4.262608 10.836559 4 (BU)--O -4.262601 10.838189 5 (BG)--O -2.816396 9.814033 6 (AU)--O -2.816387 9.815238 7 (AG)--O -2.815789 9.805106 8 (BU)--O -2.815777 9.804715 9 (AG)--O -2.813992 9.802030 10 (BU)--O -2.813984 9.803292 11 (AG)--O -0.910712 0.545659 12 (AU)--O -0.884701 0.574255 13 (BU)--O -0.838257 0.585710 14 (AG)--O -0.836320 0.587800 15 (BU)--O -0.787851 0.495747 16 (AG)--O -0.786880 0.497113 17 (BU)--O -0.515915 0.961722 18 (AG)--O -0.502822 0.904609 19 (BG)--O -0.467856 0.878169 20 (BU)--O -0.435665 0.814917 21 (AG)--O -0.432863 0.948837 22 (BU)--O -0.414178 0.942816 23 (AU)--O -0.408643 0.959373 24 (BG)--O -0.403915 0.864403 25 (AG)--O -0.394921 0.873930 26 (BU)--O -0.378649 0.884633 27 (AU)--O -0.361781 0.830944 28 (AG)--O -0.358429 0.816839 29 (BU)--O -0.355108 0.841962 30 (BG)--O -0.353764 0.879701 31 (AU)--O -0.332318 0.657589 32 (AG)--O -0.327459 0.683290 33 (BG)--O -0.327415 0.680766 34 (BU)--O -0.325353 0.701176 35 (AG)--V -0.077380 1.321448 36 (BU)--V -0.053895 1.721637 37 (AU)--V -0.036830 1.011316 38 (BU)--V 0.012391 0.906792 39 (AG)--V 0.017802 0.974608 40 (BG)--V 0.020682 1.084770 41 (BU)--V 0.031625 0.806988 42 (AG)--V 0.052807 0.913766 43 (AG)--V 0.087674 0.862887 44 (BU)--V 0.130685 1.253067 45 (BG)--V 0.132569 1.054174 46 (AU)--V 0.145977 1.035566 47 (BU)--V 0.160521 1.385423 48 (AG)--V 0.178070 1.283082 49 (AG)--V 0.190779 1.303249 50 (BU)--V 0.196454 0.667372 51 (AG)--V 0.330456 1.202389 52 (AU)--V 0.372988 1.238753 53 (BU)--V 0.376260 1.066114 54 (AG)--V 0.376657 1.073340 55 (BG)--V 0.380606 1.320078 56 (BU)--V 0.469295 1.226274 57 (BG)--V 0.474627 1.355975 58 (AG)--V 0.478708 1.377745 59 (BU)--V 0.486343 1.397188 60 (AU)--V 0.493706 1.408354 61 (BG)--V 0.533319 1.219006 62 (AU)--V 0.535485 1.239160 63 (AG)--V 0.556072 1.253335 64 (BU)--V 0.577354 1.254895 65 (BU)--V 0.606896 1.558436 66 (AG)--V 0.608266 1.506796 67 (BG)--V 0.686758 1.609928 68 (AG)--V 0.693788 1.675435 69 (AU)--V 0.696839 1.656384 70 (BU)--V 0.727524 1.763258 71 (BG)--V 0.736624 1.710518 72 (AG)--V 0.741198 1.768051 73 (BU)--V 0.780600 1.721772 74 (BU)--V 0.796675 1.792857 75 (AG)--V 0.796933 1.763092 76 (AU)--V 0.831357 1.756596 77 (BG)--V 0.838779 1.744267 78 (BU)--V 0.927473 1.843354 79 (AG)--V 8.423646 3.005924 80 (BU)--V 8.439711 3.011732 81 (AU)--V 8.558034 3.084728 82 (AG)--V 11.118679 3.736151 83 (BU)--V 19.123381 4.357765 84 (AG)--V 19.366642 4.378090 Total kinetic energy from orbitals= 5.147582540105D+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: trans isomer opt 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 Al 1 S Cor( 1S) 2.00000 -55.53486 2 Al 1 S Cor( 2S) 1.99951 -4.86923 3 Al 1 S Val( 3S) 0.66189 -0.23567 4 Al 1 S Ryd( 4S) 0.00161 0.22315 5 Al 1 px Cor( 2p) 1.99996 -2.81012 6 Al 1 px Val( 3p) 0.35592 0.04152 7 Al 1 px Ryd( 4p) 0.01139 0.25615 8 Al 1 py Cor( 2p) 1.99992 -2.81296 9 Al 1 py Val( 3p) 0.32448 -0.01761 10 Al 1 py Ryd( 4p) 0.00623 0.21713 11 Al 1 pz Cor( 2p) 1.99992 -2.81454 12 Al 1 pz Val( 3p) 0.30370 -0.05729 13 Al 1 pz Ryd( 4p) 0.00366 0.16770 14 Al 1 dxy Ryd( 3d) 0.01543 0.54844 15 Al 1 dxz Ryd( 3d) 0.00896 0.40646 16 Al 1 dyz Ryd( 3d) 0.00959 0.66077 17 Al 1 dx2y2 Ryd( 3d) 0.01487 0.53643 18 Al 1 dz2 Ryd( 3d) 0.00570 0.49778 19 Al 2 S Cor( 1S) 2.00000 -55.53486 20 Al 2 S Cor( 2S) 1.99951 -4.86923 21 Al 2 S Val( 3S) 0.66189 -0.23567 22 Al 2 S Ryd( 4S) 0.00161 0.22315 23 Al 2 px Cor( 2p) 1.99996 -2.81012 24 Al 2 px Val( 3p) 0.35592 0.04152 25 Al 2 px Ryd( 4p) 0.01139 0.25615 26 Al 2 py Cor( 2p) 1.99992 -2.81296 27 Al 2 py Val( 3p) 0.32448 -0.01761 28 Al 2 py Ryd( 4p) 0.00623 0.21713 29 Al 2 pz Cor( 2p) 1.99992 -2.81454 30 Al 2 pz Val( 3p) 0.30370 -0.05729 31 Al 2 pz Ryd( 4p) 0.00366 0.16770 32 Al 2 dxy Ryd( 3d) 0.01543 0.54844 33 Al 2 dxz Ryd( 3d) 0.00896 0.40646 34 Al 2 dyz Ryd( 3d) 0.00959 0.66077 35 Al 2 dx2y2 Ryd( 3d) 0.01487 0.53643 36 Al 2 dz2 Ryd( 3d) 0.00570 0.49778 37 Cl 3 S Val( 3S) 1.88783 -0.75881 38 Cl 3 S Ryd( 4S) 0.00032 8.15797 39 Cl 3 px Val( 3p) 1.77883 -0.36640 40 Cl 3 px Ryd( 4p) 0.00061 0.87648 41 Cl 3 py Val( 3p) 1.88246 -0.34792 42 Cl 3 py Ryd( 4p) 0.00025 0.86081 43 Cl 3 pz Val( 3p) 1.91707 -0.34335 44 Cl 3 pz Ryd( 4p) 0.00023 0.73406 45 Cl 4 S Val( 3S) 1.88783 -0.75881 46 Cl 4 S Ryd( 4S) 0.00032 8.15797 47 Cl 4 px Val( 3p) 1.77883 -0.36640 48 Cl 4 px Ryd( 4p) 0.00061 0.87648 49 Cl 4 py Val( 3p) 1.88246 -0.34792 50 Cl 4 py Ryd( 4p) 0.00025 0.86081 51 Cl 4 pz Val( 3p) 1.91707 -0.34335 52 Cl 4 pz Ryd( 4p) 0.00023 0.73406 53 Br 5 S Val( 4S) 1.88898 -0.71650 54 Br 5 S Ryd( 5S) 0.00009 18.91608 55 Br 5 px Val( 4p) 1.71922 -0.33297 56 Br 5 px Ryd( 5p) 0.00096 0.57356 57 Br 5 py Val( 4p) 1.85267 -0.32086 58 Br 5 py Ryd( 5p) 0.00042 0.60423 59 Br 5 pz Val( 4p) 1.91522 -0.31747 60 Br 5 pz Ryd( 5p) 0.00038 0.54615 61 Br 6 S Val( 4S) 1.88898 -0.71650 62 Br 6 S Ryd( 5S) 0.00009 18.91608 63 Br 6 px Val( 4p) 1.71922 -0.33297 64 Br 6 px Ryd( 5p) 0.00096 0.57356 65 Br 6 py Val( 4p) 1.85267 -0.32086 66 Br 6 py Ryd( 5p) 0.00042 0.60423 67 Br 6 pz Val( 4p) 1.91522 -0.31747 68 Br 6 pz Ryd( 5p) 0.00038 0.54615 69 Cl 7 S Val( 3S) 1.86827 -0.81036 70 Cl 7 S Ryd( 4S) 0.00086 8.85332 71 Cl 7 px Val( 3p) 1.94939 -0.39419 72 Cl 7 px Ryd( 4p) 0.00017 0.73073 73 Cl 7 py Val( 3p) 1.76352 -0.41545 74 Cl 7 py Ryd( 4p) 0.00014 0.86976 75 Cl 7 pz Val( 3p) 1.84920 -0.41646 76 Cl 7 pz Ryd( 4p) 0.00018 1.02758 77 Cl 8 S Val( 3S) 1.86827 -0.81036 78 Cl 8 S Ryd( 4S) 0.00086 8.85332 79 Cl 8 px Val( 3p) 1.94939 -0.39419 80 Cl 8 px Ryd( 4p) 0.00017 0.73073 81 Cl 8 py Val( 3p) 1.76352 -0.41545 82 Cl 8 py Ryd( 4p) 0.00014 0.86976 83 Cl 8 pz Val( 3p) 1.84920 -0.41646 84 Cl 8 pz Ryd( 4p) 0.00018 1.02758 [ 96 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.27727 9.99931 1.64599 0.07743 11.72273 Al 2 1.27727 9.99931 1.64599 0.07743 11.72273 Cl 3 -0.46760 10.00000 7.46618 0.00142 17.46760 Cl 4 -0.46760 10.00000 7.46618 0.00142 17.46760 Br 5 -0.37794 28.00000 7.37609 0.00185 35.37794 Br 6 -0.37794 28.00000 7.37609 0.00185 35.37794 Cl 7 -0.43173 10.00000 7.43037 0.00136 17.43173 Cl 8 -0.43173 10.00000 7.43037 0.00136 17.43173 ======================================================================= * Total * 0.00000 115.99862 47.83727 0.16411 164.00000 Natural Population -------------------------------------------------------- Effective Core 96.00000 Core 19.99862 ( 99.9931% of 20) Valence 47.83727 ( 99.6610% of 48) Natural Minimal Basis 163.83589 ( 99.8999% of 164) Natural Rydberg Basis 0.16411 ( 0.1001% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.66)3p( 0.98)3d( 0.05)4p( 0.02) Al 2 [core]3S( 0.66)3p( 0.98)3d( 0.05)4p( 0.02) Cl 3 [core]3S( 1.89)3p( 5.58) Cl 4 [core]3S( 1.89)3p( 5.58) Br 5 [core]4S( 1.89)4p( 5.49) Br 6 [core]4S( 1.89)4p( 5.49) Cl 7 [core]3S( 1.87)3p( 5.56) Cl 8 [core]3S( 1.87)3p( 5.56) 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) 1.90 162.87260 1.12740 10 8 0 16 0 4 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 96.00000 Core 19.99861 ( 99.993% of 20) Valence Lewis 46.87399 ( 97.654% of 48) ================== ============================ Total Lewis 162.87260 ( 99.313% of 164) ----------------------------------------------------- Valence non-Lewis 0.93598 ( 0.571% of 164) Rydberg non-Lewis 0.19142 ( 0.117% of 164) ================== ============================ Total non-Lewis 1.12740 ( 0.687% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97275) BD ( 1)Al 1 -Cl 3 ( 17.38%) 0.4169*Al 1 s( 30.05%)p 2.22( 66.85%)d 0.10( 3.10%) 0.0000 -0.0001 0.5480 -0.0136 0.0000 -0.6990 -0.0559 0.0000 0.4197 0.0239 0.0000 0.0000 0.0000 -0.1266 0.0000 0.0000 0.0969 -0.0750 ( 82.62%) 0.9090*Cl 3 s( 27.46%)p 2.64( 72.54%) 0.5239 0.0084 0.7504 0.0176 -0.4024 -0.0074 0.0000 0.0000 2. (1.96562) BD ( 1)Al 1 -Br 6 ( 21.47%) 0.4634*Al 1 s( 30.53%)p 2.19( 66.72%)d 0.09( 2.75%) 0.0000 0.0001 -0.5523 0.0161 0.0000 -0.6863 -0.0698 -0.0001 -0.4357 -0.0381 0.0000 0.0000 0.0000 -0.1269 0.0000 0.0000 -0.0817 0.0685 ( 78.53%) 0.8862*Br 6 s( 21.30%)p 3.70( 78.70%) -0.4615 0.0034 0.7654 0.0236 0.4479 0.0116 0.0000 0.0000 3. (1.96561) BD ( 1)Al 1 -Cl 7 ( 11.81%) 0.3436*Al 1 s( 19.68%)p 3.93( 77.24%)d 0.16( 3.09%) 0.0000 -0.0010 0.4428 0.0259 0.0000 0.0043 -0.0032 0.0003 -0.5418 -0.0190 0.0002 0.6906 0.0395 -0.0004 0.0017 -0.1468 -0.0848 0.0462 ( 88.19%) 0.9391*Cl 7 s( 23.14%)p 3.32( 76.86%) 0.4810 0.0073 0.0005 -0.0002 0.7071 -0.0005 -0.5183 -0.0012 4. (1.96561) BD ( 1)Al 1 -Cl 8 ( 11.81%) 0.3436*Al 1 s( 19.68%)p 3.93( 77.24%)d 0.16( 3.09%) 0.0000 -0.0010 0.4428 0.0259 0.0000 0.0043 -0.0032 0.0003 -0.5418 -0.0190 -0.0002 -0.6906 -0.0395 -0.0004 -0.0017 0.1468 -0.0848 0.0462 ( 88.19%) 0.9391*Cl 8 s( 23.14%)p 3.32( 76.86%) 0.4810 0.0073 0.0005 -0.0002 0.7071 -0.0005 0.5183 0.0012 5. (1.97275) BD ( 1)Al 2 -Cl 4 ( 17.38%) 0.4169*Al 2 s( 30.05%)p 2.22( 66.85%)d 0.10( 3.10%) 0.0000 0.0001 -0.5480 0.0136 0.0000 -0.6990 -0.0559 0.0000 0.4197 0.0239 0.0000 0.0000 0.0000 0.1266 0.0000 0.0000 -0.0969 0.0750 ( 82.62%) 0.9090*Cl 4 s( 27.46%)p 2.64( 72.54%) -0.5239 -0.0084 0.7504 0.0176 -0.4024 -0.0074 0.0000 0.0000 6. (1.96562) BD ( 1)Al 2 -Br 5 ( 21.47%) 0.4634*Al 2 s( 30.53%)p 2.19( 66.72%)d 0.09( 2.75%) 0.0000 -0.0001 0.5523 -0.0161 0.0000 -0.6863 -0.0698 -0.0001 -0.4357 -0.0381 0.0000 0.0000 0.0000 0.1269 0.0000 0.0000 0.0817 -0.0685 ( 78.53%) 0.8862*Br 5 s( 21.30%)p 3.70( 78.70%) 0.4615 -0.0034 0.7654 0.0236 0.4479 0.0116 0.0000 0.0000 7. (1.96561) BD ( 1)Al 2 -Cl 7 ( 11.81%) 0.3436*Al 2 s( 19.68%)p 3.93( 77.24%)d 0.16( 3.09%) 0.0000 0.0010 -0.4428 -0.0259 0.0000 0.0043 -0.0032 0.0003 -0.5418 -0.0190 -0.0002 -0.6906 -0.0395 0.0004 0.0017 -0.1468 0.0848 -0.0462 ( 88.19%) 0.9391*Cl 7 s( 23.14%)p 3.32( 76.86%) -0.4810 -0.0073 0.0005 -0.0002 0.7071 -0.0005 0.5183 0.0012 8. (1.96561) BD ( 1)Al 2 -Cl 8 ( 11.81%) 0.3436*Al 2 s( 19.68%)p 3.93( 77.24%)d 0.16( 3.09%) 0.0000 0.0010 -0.4428 -0.0259 0.0000 0.0043 -0.0032 0.0003 -0.5418 -0.0190 0.0002 0.6906 0.0395 0.0004 -0.0017 0.1468 0.0848 -0.0462 ( 88.19%) 0.9391*Cl 8 s( 23.14%)p 3.32( 76.86%) -0.4810 -0.0073 0.0005 -0.0002 0.7071 -0.0005 -0.5183 -0.0012 9. (2.00000) CR ( 1)Al 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99951) CR ( 2)Al 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0001 11. (1.99996) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99992) CR ( 4)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99991) CR ( 5)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 14. (2.00000) CR ( 1)Al 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99951) CR ( 2)Al 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0001 16. (1.99996) CR ( 3)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99992) CR ( 4)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99991) CR ( 5)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 19. (1.97983) LP ( 1)Cl 3 s( 72.53%)p 0.38( 27.47%) 0.8516 -0.0046 -0.4693 -0.0031 0.2333 0.0013 0.0000 0.0000 20. (1.92513) LP ( 2)Cl 3 s( 0.02%)p99.99( 99.98%) 0.0138 -0.0006 0.4650 -0.0033 0.8852 -0.0060 0.0000 0.0000 21. (1.91721) LP ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0087 22. (1.97983) LP ( 1)Cl 4 s( 72.53%)p 0.38( 27.47%) 0.8516 -0.0046 0.4693 0.0031 -0.2333 -0.0013 0.0000 0.0000 23. (1.92513) LP ( 2)Cl 4 s( 0.02%)p99.99( 99.98%) 0.0138 -0.0006 -0.4650 0.0033 -0.8852 0.0060 0.0000 0.0000 24. (1.91721) LP ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0087 25. (1.97805) LP ( 1)Br 5 s( 78.65%)p 0.27( 21.35%) 0.8869 0.0016 -0.4099 -0.0024 -0.2132 -0.0013 0.0000 0.0000 26. (1.92341) LP ( 2)Br 5 s( 0.04%)p99.99( 99.96%) 0.0204 0.0000 0.4957 -0.0045 -0.8682 0.0080 0.0000 0.0000 27. (1.91547) LP ( 3)Br 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0112 28. (1.97805) LP ( 1)Br 6 s( 78.65%)p 0.27( 21.35%) 0.8869 0.0016 0.4099 0.0024 0.2132 0.0013 0.0000 0.0000 29. (1.92341) LP ( 2)Br 6 s( 0.04%)p99.99( 99.96%) 0.0204 0.0000 -0.4957 0.0045 0.8682 -0.0080 0.0000 0.0000 30. (1.91547) LP ( 3)Br 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0112 31. (1.97893) LP ( 1)Cl 7 s( 53.75%)p 0.86( 46.25%) 0.7330 -0.0100 0.0000 0.0000 0.0000 0.0000 0.6801 -0.0006 32. (1.94939) LP ( 2)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0010 -0.0007 0.0001 0.0000 0.0000 33. (1.97893) LP ( 1)Cl 8 s( 53.75%)p 0.86( 46.25%) 0.7330 -0.0100 0.0000 0.0000 0.0000 0.0000 -0.6801 0.0006 34. (1.94939) LP ( 2)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0010 -0.0007 0.0001 0.0000 0.0000 35. (0.02713) RY*( 1)Al 1 s( 0.63%)p46.15( 28.86%)d99.99( 70.52%) 0.0000 0.0000 0.0374 0.0697 0.0000 0.0683 -0.2626 0.0000 0.1903 -0.4228 0.0000 0.0000 0.0000 -0.2830 0.0000 0.0000 -0.7449 0.2649 36. (0.02344) RY*( 2)Al 1 s( 0.02%)p99.99( 37.04%)d99.99( 62.94%) 0.0000 0.0000 0.0122 -0.0019 0.0000 -0.1832 0.5664 0.0000 0.0748 -0.1022 0.0000 0.0000 0.0000 0.6963 0.0000 0.0000 -0.3614 0.1182 37. (0.02125) RY*( 3)Al 1 s( 0.00%)p 1.00( 18.95%)d 4.28( 81.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2129 -0.3797 0.0000 -0.0409 0.8993 0.0000 0.0000 38. (0.00897) RY*( 4)Al 1 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0083 0.0490 0.0000 0.9967 0.0640 0.0000 0.0000 39. (0.00464) RY*( 5)Al 1 s( 1.45%)p38.58( 55.87%)d29.48( 42.69%) 0.0000 0.0000 0.0065 0.1202 0.0000 -0.0449 -0.7384 0.0000 0.0078 -0.1065 0.0000 0.0000 0.0000 0.6231 0.0000 0.0000 0.1418 0.1359 40. (0.00405) RY*( 6)Al 1 s( 12.98%)p 2.69( 34.86%)d 4.02( 52.16%) 0.0000 0.0000 0.0146 0.3599 0.0000 0.0069 0.2366 0.0000 0.0149 -0.5407 0.0000 0.0000 0.0000 -0.1061 0.0000 0.0000 0.4881 0.5217 41. (0.00201) RY*( 7)Al 1 s( 3.38%)p10.65( 36.04%)d17.91( 60.57%) 0.0000 0.0000 -0.0220 0.1826 0.0000 -0.0003 0.0226 0.0000 -0.0602 -0.5969 0.0000 0.0000 0.0000 0.0516 0.0000 0.0000 0.0360 -0.7757 42. (0.00190) RY*( 8)Al 1 s( 0.00%)p 1.00( 85.11%)d 0.17( 14.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0281 0.9221 0.0000 -0.0699 0.3795 0.0000 0.0000 43. (0.00071) RY*( 9)Al 1 s( 81.62%)p 0.18( 14.98%)d 0.04( 3.40%) 0.0000 0.0000 -0.0124 0.9033 0.0000 -0.0008 0.0214 0.0000 0.0359 0.3848 0.0000 0.0000 0.0000 -0.0274 0.0000 0.0000 -0.1561 -0.0943 44. (0.02713) RY*( 1)Al 2 s( 0.63%)p46.15( 28.86%)d99.99( 70.52%) 0.0000 0.0000 0.0374 0.0697 0.0000 -0.0683 0.2626 0.0000 -0.1903 0.4228 0.0000 0.0000 0.0000 -0.2830 0.0000 0.0000 -0.7449 0.2649 45. (0.02344) RY*( 2)Al 2 s( 0.02%)p99.99( 37.04%)d99.99( 62.94%) 0.0000 0.0000 0.0122 -0.0019 0.0000 0.1832 -0.5664 0.0000 -0.0748 0.1022 0.0000 0.0000 0.0000 0.6963 0.0000 0.0000 -0.3614 0.1182 46. (0.02125) RY*( 3)Al 2 s( 0.00%)p 1.00( 18.95%)d 4.28( 81.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2129 0.3797 0.0000 -0.0409 0.8993 0.0000 0.0000 47. (0.00897) RY*( 4)Al 2 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0083 -0.0490 0.0000 0.9967 0.0640 0.0000 0.0000 48. (0.00464) RY*( 5)Al 2 s( 1.45%)p38.58( 55.87%)d29.48( 42.69%) 0.0000 0.0000 0.0065 0.1202 0.0000 0.0449 0.7384 0.0000 -0.0078 0.1065 0.0000 0.0000 0.0000 0.6231 0.0000 0.0000 0.1418 0.1359 49. (0.00405) RY*( 6)Al 2 s( 12.98%)p 2.69( 34.86%)d 4.02( 52.16%) 0.0000 0.0000 0.0146 0.3599 0.0000 -0.0069 -0.2366 0.0000 -0.0149 0.5407 0.0000 0.0000 0.0000 -0.1061 0.0000 0.0000 0.4881 0.5217 50. (0.00201) RY*( 7)Al 2 s( 3.38%)p10.65( 36.04%)d17.91( 60.57%) 0.0000 0.0000 -0.0220 0.1826 0.0000 0.0003 -0.0226 0.0000 0.0602 0.5969 0.0000 0.0000 0.0000 0.0516 0.0000 0.0000 0.0360 -0.7757 51. (0.00190) RY*( 8)Al 2 s( 0.00%)p 1.00( 85.11%)d 0.17( 14.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0281 0.9221 0.0000 0.0699 -0.3795 0.0000 0.0000 52. (0.00071) RY*( 9)Al 2 s( 81.62%)p 0.18( 14.98%)d 0.04( 3.40%) 0.0000 0.0000 -0.0124 0.9033 0.0000 0.0008 -0.0214 0.0000 -0.0359 -0.3848 0.0000 0.0000 0.0000 -0.0274 0.0000 0.0000 -0.1561 -0.0943 53. (0.00021) RY*( 1)Cl 3 s( 64.39%)p 0.55( 35.61%) 0.0038 0.8025 0.0028 -0.5284 -0.0011 0.2771 0.0000 0.0000 54. (0.00009) RY*( 2)Cl 3 s( 0.00%)p 1.00(100.00%) 55. (0.00008) RY*( 3)Cl 3 s( 0.45%)p99.99( 99.55%) 56. (0.00002) RY*( 4)Cl 3 s( 35.15%)p 1.85( 64.85%) 57. (0.00021) RY*( 1)Cl 4 s( 64.39%)p 0.55( 35.61%) 0.0038 0.8025 -0.0028 0.5284 0.0011 -0.2771 0.0000 0.0000 58. (0.00009) RY*( 2)Cl 4 s( 0.00%)p 1.00(100.00%) 59. (0.00008) RY*( 3)Cl 4 s( 0.45%)p99.99( 99.55%) 60. (0.00002) RY*( 4)Cl 4 s( 35.15%)p 1.85( 64.85%) 61. (0.00014) RY*( 1)Br 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0112 0.9999 62. (0.00007) RY*( 2)Br 5 s( 0.30%)p99.99( 99.70%) 63. (0.00008) RY*( 3)Br 5 s( 73.03%)p 0.37( 26.97%) 64. (0.00003) RY*( 4)Br 5 s( 26.67%)p 2.75( 73.33%) 65. (0.00014) RY*( 1)Br 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0112 0.9999 66. (0.00007) RY*( 2)Br 6 s( 0.30%)p99.99( 99.70%) 67. (0.00008) RY*( 3)Br 6 s( 73.03%)p 0.37( 26.97%) 68. (0.00003) RY*( 4)Br 6 s( 26.67%)p 2.75( 73.33%) 69. (0.00057) RY*( 1)Cl 7 s( 69.80%)p 0.43( 30.20%) 0.0011 0.8355 0.0000 0.0000 0.0000 0.0000 0.0116 0.5494 70. (0.00018) RY*( 2)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0009 0.8865 0.0006 0.4627 0.0000 0.0000 71. (0.00013) RY*( 3)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0004 -0.4627 0.0005 0.8865 0.0000 0.0000 72. (0.00002) RY*( 4)Cl 7 s( 30.18%)p 2.31( 69.82%) 73. (0.00057) RY*( 1)Cl 8 s( 69.80%)p 0.43( 30.20%) 0.0011 0.8355 0.0000 0.0000 0.0000 0.0000 -0.0116 -0.5494 74. (0.00018) RY*( 2)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0009 0.8865 0.0006 0.4627 0.0000 0.0000 75. (0.00013) RY*( 3)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0004 -0.4627 0.0005 0.8865 0.0000 0.0000 76. (0.00002) RY*( 4)Cl 8 s( 30.18%)p 2.31( 69.82%) 77. (0.08714) BD*( 1)Al 1 -Cl 3 ( 82.62%) 0.9090*Al 1 s( 30.05%)p 2.22( 66.85%)d 0.10( 3.10%) 0.0000 -0.0001 0.5480 -0.0136 0.0000 -0.6990 -0.0559 0.0000 0.4197 0.0239 0.0000 0.0000 0.0000 -0.1266 0.0000 0.0000 0.0969 -0.0750 ( 17.38%) -0.4169*Cl 3 s( 27.46%)p 2.64( 72.54%) 0.5239 0.0084 0.7504 0.0176 -0.4024 -0.0074 0.0000 0.0000 78. (0.08002) BD*( 1)Al 1 -Br 6 ( 78.53%) 0.8862*Al 1 s( 30.53%)p 2.19( 66.72%)d 0.09( 2.75%) 0.0000 0.0001 -0.5523 0.0161 0.0000 -0.6863 -0.0698 -0.0001 -0.4357 -0.0381 0.0000 0.0000 0.0000 -0.1269 0.0000 0.0000 -0.0817 0.0685 ( 21.47%) -0.4634*Br 6 s( 21.30%)p 3.70( 78.70%) -0.4615 0.0034 0.7654 0.0236 0.4479 0.0116 0.0000 0.0000 79. (0.15042) BD*( 1)Al 1 -Cl 7 ( 88.19%) 0.9391*Al 1 s( 19.68%)p 3.93( 77.24%)d 0.16( 3.09%) 0.0000 -0.0010 0.4428 0.0259 0.0000 0.0043 -0.0032 0.0003 -0.5418 -0.0190 0.0002 0.6906 0.0395 -0.0004 0.0017 -0.1468 -0.0848 0.0462 ( 11.81%) -0.3436*Cl 7 s( 23.14%)p 3.32( 76.86%) 0.4810 0.0073 0.0005 -0.0002 0.7071 -0.0005 -0.5183 -0.0012 80. (0.15042) BD*( 1)Al 1 -Cl 8 ( 88.19%) 0.9391*Al 1 s( 19.68%)p 3.93( 77.24%)d 0.16( 3.09%) 0.0000 -0.0010 0.4428 0.0259 0.0000 0.0043 -0.0032 0.0003 -0.5418 -0.0190 -0.0002 -0.6906 -0.0395 -0.0004 -0.0017 0.1468 -0.0848 0.0462 ( 11.81%) -0.3436*Cl 8 s( 23.14%)p 3.32( 76.86%) 0.4810 0.0073 0.0005 -0.0002 0.7071 -0.0005 0.5183 0.0012 81. (0.08714) BD*( 1)Al 2 -Cl 4 ( 82.62%) 0.9090*Al 2 s( 30.05%)p 2.22( 66.85%)d 0.10( 3.10%) 0.0000 0.0001 -0.5480 0.0136 0.0000 -0.6990 -0.0559 0.0000 0.4197 0.0239 0.0000 0.0000 0.0000 0.1266 0.0000 0.0000 -0.0969 0.0750 ( 17.38%) -0.4169*Cl 4 s( 27.46%)p 2.64( 72.54%) -0.5239 -0.0084 0.7504 0.0176 -0.4024 -0.0074 0.0000 0.0000 82. (0.08002) BD*( 1)Al 2 -Br 5 ( 78.53%) 0.8862*Al 2 s( 30.53%)p 2.19( 66.72%)d 0.09( 2.75%) 0.0000 -0.0001 0.5523 -0.0161 0.0000 -0.6863 -0.0698 -0.0001 -0.4357 -0.0381 0.0000 0.0000 0.0000 0.1269 0.0000 0.0000 0.0817 -0.0685 ( 21.47%) -0.4634*Br 5 s( 21.30%)p 3.70( 78.70%) 0.4615 -0.0034 0.7654 0.0236 0.4479 0.0116 0.0000 0.0000 83. (0.15042) BD*( 1)Al 2 -Cl 7 ( 88.19%) 0.9391*Al 2 s( 19.68%)p 3.93( 77.24%)d 0.16( 3.09%) 0.0000 0.0010 -0.4428 -0.0259 0.0000 0.0043 -0.0032 0.0003 -0.5418 -0.0190 -0.0002 -0.6906 -0.0395 0.0004 0.0017 -0.1468 0.0848 -0.0462 ( 11.81%) -0.3436*Cl 7 s( 23.14%)p 3.32( 76.86%) -0.4810 -0.0073 0.0005 -0.0002 0.7071 -0.0005 0.5183 0.0012 84. (0.15042) BD*( 1)Al 2 -Cl 8 ( 88.19%) 0.9391*Al 2 s( 19.68%)p 3.93( 77.24%)d 0.16( 3.09%) 0.0000 0.0010 -0.4428 -0.0259 0.0000 0.0043 -0.0032 0.0003 -0.5418 -0.0190 0.0002 0.6906 0.0395 0.0004 -0.0017 0.1468 0.0848 -0.0462 ( 11.81%) -0.3436*Cl 8 s( 23.14%)p 3.32( 76.86%) -0.4810 -0.0073 0.0005 -0.0002 0.7071 -0.0005 -0.5183 -0.0012 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)Al 1 -Cl 3 90.0 152.3 90.0 149.6 2.7 -- -- -- 2. BD ( 1)Al 1 -Br 6 90.0 29.7 90.0 32.1 2.4 -- -- -- 3. BD ( 1)Al 1 -Cl 7 45.9 270.0 37.5 270.1 8.4 126.3 90.0 7.8 4. BD ( 1)Al 1 -Cl 8 134.1 270.0 142.5 270.1 8.4 53.7 90.0 7.8 5. BD ( 1)Al 2 -Cl 4 90.0 332.3 90.0 329.6 2.7 -- -- -- 6. BD ( 1)Al 2 -Br 5 90.0 209.7 90.0 212.1 2.4 -- -- -- 7. BD ( 1)Al 2 -Cl 7 45.9 90.0 37.5 90.1 8.4 126.3 270.0 7.8 8. BD ( 1)Al 2 -Cl 8 134.1 90.0 142.5 90.1 8.4 53.7 270.0 7.8 19. LP ( 1)Cl 3 -- -- 90.0 153.6 -- -- -- -- 20. LP ( 2)Cl 3 -- -- 90.0 62.3 -- -- -- -- 21. LP ( 3)Cl 3 -- -- 0.0 0.0 -- -- -- -- 22. LP ( 1)Cl 4 -- -- 90.0 333.6 -- -- -- -- 23. LP ( 2)Cl 4 -- -- 90.0 242.3 -- -- -- -- 24. LP ( 3)Cl 4 -- -- 0.0 0.0 -- -- -- -- 26. LP ( 2)Br 5 -- -- 90.0 299.7 -- -- -- -- 27. LP ( 3)Br 5 -- -- 0.0 0.0 -- -- -- -- 29. LP ( 2)Br 6 -- -- 90.0 119.7 -- -- -- -- 30. LP ( 3)Br 6 -- -- 0.0 0.0 -- -- -- -- 31. LP ( 1)Cl 7 -- -- 0.0 0.0 -- -- -- -- 32. LP ( 2)Cl 7 -- -- 90.0 0.0 -- -- -- -- 33. LP ( 1)Cl 8 -- -- 180.0 0.0 -- -- -- -- 34. LP ( 2)Cl 8 -- -- 90.0 0.0 -- -- -- -- 79. BD*( 1)Al 1 -Cl 7 45.9 270.0 37.5 270.1 8.4 126.3 90.0 7.8 80. BD*( 1)Al 1 -Cl 8 134.1 270.0 142.5 270.1 8.4 53.7 90.0 7.8 83. BD*( 1)Al 2 -Cl 7 45.9 90.0 37.5 90.1 8.4 126.3 270.0 7.8 84. BD*( 1)Al 2 -Cl 8 134.1 90.0 142.5 90.1 8.4 53.7 270.0 7.8 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)Al 1 -Cl 3 / 78. BD*( 1)Al 1 -Br 6 1.53 0.71 0.030 1. BD ( 1)Al 1 -Cl 3 / 79. BD*( 1)Al 1 -Cl 7 2.65 0.63 0.038 1. BD ( 1)Al 1 -Cl 3 / 80. BD*( 1)Al 1 -Cl 8 2.65 0.63 0.038 2. BD ( 1)Al 1 -Br 6 / 77. BD*( 1)Al 1 -Cl 3 2.30 0.67 0.036 2. BD ( 1)Al 1 -Br 6 / 79. BD*( 1)Al 1 -Cl 7 2.97 0.56 0.038 2. BD ( 1)Al 1 -Br 6 / 80. BD*( 1)Al 1 -Cl 8 2.97 0.56 0.038 3. BD ( 1)Al 1 -Cl 7 / 44. RY*( 1)Al 2 0.53 1.11 0.022 3. BD ( 1)Al 1 -Cl 7 / 49. RY*( 6)Al 2 0.57 0.91 0.021 3. BD ( 1)Al 1 -Cl 7 / 77. BD*( 1)Al 1 -Cl 3 1.70 0.71 0.031 3. BD ( 1)Al 1 -Cl 7 / 78. BD*( 1)Al 1 -Br 6 1.39 0.69 0.028 3. BD ( 1)Al 1 -Cl 7 / 80. BD*( 1)Al 1 -Cl 8 3.35 0.60 0.041 3. BD ( 1)Al 1 -Cl 7 / 81. BD*( 1)Al 2 -Cl 4 0.57 0.71 0.018 3. BD ( 1)Al 1 -Cl 7 / 82. BD*( 1)Al 2 -Br 5 0.65 0.69 0.019 3. BD ( 1)Al 1 -Cl 7 / 83. BD*( 1)Al 2 -Cl 7 0.68 0.60 0.019 3. BD ( 1)Al 1 -Cl 7 / 84. BD*( 1)Al 2 -Cl 8 2.32 0.60 0.034 4. BD ( 1)Al 1 -Cl 8 / 44. RY*( 1)Al 2 0.53 1.11 0.022 4. BD ( 1)Al 1 -Cl 8 / 49. RY*( 6)Al 2 0.57 0.91 0.021 4. BD ( 1)Al 1 -Cl 8 / 77. BD*( 1)Al 1 -Cl 3 1.70 0.71 0.031 4. BD ( 1)Al 1 -Cl 8 / 78. BD*( 1)Al 1 -Br 6 1.39 0.69 0.028 4. BD ( 1)Al 1 -Cl 8 / 79. BD*( 1)Al 1 -Cl 7 3.35 0.60 0.041 4. BD ( 1)Al 1 -Cl 8 / 81. BD*( 1)Al 2 -Cl 4 0.57 0.71 0.018 4. BD ( 1)Al 1 -Cl 8 / 82. BD*( 1)Al 2 -Br 5 0.65 0.69 0.019 4. BD ( 1)Al 1 -Cl 8 / 83. BD*( 1)Al 2 -Cl 7 2.32 0.60 0.034 4. BD ( 1)Al 1 -Cl 8 / 84. BD*( 1)Al 2 -Cl 8 0.68 0.60 0.019 5. BD ( 1)Al 2 -Cl 4 / 82. BD*( 1)Al 2 -Br 5 1.53 0.71 0.030 5. BD ( 1)Al 2 -Cl 4 / 83. BD*( 1)Al 2 -Cl 7 2.65 0.63 0.038 5. BD ( 1)Al 2 -Cl 4 / 84. BD*( 1)Al 2 -Cl 8 2.65 0.63 0.038 6. BD ( 1)Al 2 -Br 5 / 81. BD*( 1)Al 2 -Cl 4 2.30 0.67 0.036 6. BD ( 1)Al 2 -Br 5 / 83. BD*( 1)Al 2 -Cl 7 2.97 0.56 0.038 6. BD ( 1)Al 2 -Br 5 / 84. BD*( 1)Al 2 -Cl 8 2.97 0.56 0.038 7. BD ( 1)Al 2 -Cl 7 / 35. RY*( 1)Al 1 0.53 1.11 0.022 7. BD ( 1)Al 2 -Cl 7 / 40. RY*( 6)Al 1 0.57 0.91 0.021 7. BD ( 1)Al 2 -Cl 7 / 77. BD*( 1)Al 1 -Cl 3 0.57 0.71 0.018 7. BD ( 1)Al 2 -Cl 7 / 78. BD*( 1)Al 1 -Br 6 0.65 0.69 0.019 7. BD ( 1)Al 2 -Cl 7 / 79. BD*( 1)Al 1 -Cl 7 0.68 0.60 0.019 7. BD ( 1)Al 2 -Cl 7 / 80. BD*( 1)Al 1 -Cl 8 2.32 0.60 0.034 7. BD ( 1)Al 2 -Cl 7 / 81. BD*( 1)Al 2 -Cl 4 1.70 0.71 0.031 7. BD ( 1)Al 2 -Cl 7 / 82. BD*( 1)Al 2 -Br 5 1.39 0.69 0.028 7. BD ( 1)Al 2 -Cl 7 / 84. BD*( 1)Al 2 -Cl 8 3.35 0.60 0.041 8. BD ( 1)Al 2 -Cl 8 / 35. RY*( 1)Al 1 0.53 1.11 0.022 8. BD ( 1)Al 2 -Cl 8 / 40. RY*( 6)Al 1 0.57 0.91 0.021 8. BD ( 1)Al 2 -Cl 8 / 77. BD*( 1)Al 1 -Cl 3 0.57 0.71 0.018 8. BD ( 1)Al 2 -Cl 8 / 78. BD*( 1)Al 1 -Br 6 0.65 0.69 0.019 8. BD ( 1)Al 2 -Cl 8 / 79. BD*( 1)Al 1 -Cl 7 2.32 0.60 0.034 8. BD ( 1)Al 2 -Cl 8 / 80. BD*( 1)Al 1 -Cl 8 0.68 0.60 0.019 8. BD ( 1)Al 2 -Cl 8 / 81. BD*( 1)Al 2 -Cl 4 1.70 0.71 0.031 8. BD ( 1)Al 2 -Cl 8 / 82. BD*( 1)Al 2 -Br 5 1.39 0.69 0.028 8. BD ( 1)Al 2 -Cl 8 / 83. BD*( 1)Al 2 -Cl 7 3.35 0.60 0.041 10. CR ( 2)Al 1 / 83. BD*( 1)Al 2 -Cl 7 0.85 4.87 0.060 10. CR ( 2)Al 1 / 84. BD*( 1)Al 2 -Cl 8 0.85 4.87 0.060 15. CR ( 2)Al 2 / 79. BD*( 1)Al 1 -Cl 7 0.85 4.87 0.060 15. CR ( 2)Al 2 / 80. BD*( 1)Al 1 -Cl 8 0.85 4.87 0.060 19. LP ( 1)Cl 3 / 36. RY*( 2)Al 1 2.59 1.17 0.049 19. LP ( 1)Cl 3 / 40. RY*( 6)Al 1 0.57 0.95 0.021 19. LP ( 1)Cl 3 / 53. RY*( 1)Cl 3 0.82 7.53 0.070 19. LP ( 1)Cl 3 / 56. RY*( 4)Cl 3 0.60 2.84 0.037 19. LP ( 1)Cl 3 / 78. BD*( 1)Al 1 -Br 6 1.23 0.72 0.027 20. LP ( 2)Cl 3 / 35. RY*( 1)Al 1 4.24 0.85 0.054 20. LP ( 2)Cl 3 / 67. RY*( 3)Br 6 0.77 15.16 0.098 20. LP ( 2)Cl 3 / 68. RY*( 4)Br 6 0.57 4.88 0.048 20. LP ( 2)Cl 3 / 78. BD*( 1)Al 1 -Br 6 7.32 0.43 0.050 20. LP ( 2)Cl 3 / 79. BD*( 1)Al 1 -Cl 7 3.82 0.34 0.033 20. LP ( 2)Cl 3 / 80. BD*( 1)Al 1 -Cl 8 3.82 0.34 0.033 21. LP ( 3)Cl 3 / 37. RY*( 3)Al 1 1.87 0.95 0.038 21. LP ( 3)Cl 3 / 38. RY*( 4)Al 1 1.71 0.75 0.033 21. LP ( 3)Cl 3 / 79. BD*( 1)Al 1 -Cl 7 6.87 0.35 0.044 21. LP ( 3)Cl 3 / 80. BD*( 1)Al 1 -Cl 8 6.87 0.35 0.044 22. LP ( 1)Cl 4 / 45. RY*( 2)Al 2 2.59 1.17 0.049 22. LP ( 1)Cl 4 / 49. RY*( 6)Al 2 0.57 0.95 0.021 22. LP ( 1)Cl 4 / 57. RY*( 1)Cl 4 0.82 7.53 0.070 22. LP ( 1)Cl 4 / 60. RY*( 4)Cl 4 0.60 2.84 0.037 22. LP ( 1)Cl 4 / 82. BD*( 1)Al 2 -Br 5 1.23 0.72 0.027 23. LP ( 2)Cl 4 / 44. RY*( 1)Al 2 4.24 0.85 0.054 23. LP ( 2)Cl 4 / 63. RY*( 3)Br 5 0.77 15.16 0.098 23. LP ( 2)Cl 4 / 64. RY*( 4)Br 5 0.57 4.88 0.048 23. LP ( 2)Cl 4 / 82. BD*( 1)Al 2 -Br 5 7.32 0.43 0.050 23. LP ( 2)Cl 4 / 83. BD*( 1)Al 2 -Cl 7 3.82 0.34 0.033 23. LP ( 2)Cl 4 / 84. BD*( 1)Al 2 -Cl 8 3.82 0.34 0.033 24. LP ( 3)Cl 4 / 46. RY*( 3)Al 2 1.87 0.95 0.038 24. LP ( 3)Cl 4 / 47. RY*( 4)Al 2 1.71 0.75 0.033 24. LP ( 3)Cl 4 / 83. BD*( 1)Al 2 -Cl 7 6.87 0.35 0.044 24. LP ( 3)Cl 4 / 84. BD*( 1)Al 2 -Cl 8 6.87 0.35 0.044 25. LP ( 1)Br 5 / 44. RY*( 1)Al 2 1.91 1.14 0.042 25. LP ( 1)Br 5 / 45. RY*( 2)Al 2 1.49 1.17 0.037 25. LP ( 1)Br 5 / 48. RY*( 5)Al 2 0.88 0.94 0.026 25. LP ( 1)Br 5 / 63. RY*( 3)Br 5 1.23 15.45 0.124 25. LP ( 1)Br 5 / 64. RY*( 4)Br 5 1.08 5.17 0.067 25. LP ( 1)Br 5 / 81. BD*( 1)Al 2 -Cl 4 1.18 0.74 0.027 25. LP ( 1)Br 5 / 82. BD*( 1)Al 2 -Br 5 0.54 0.72 0.018 26. LP ( 2)Br 5 / 44. RY*( 1)Al 2 1.48 0.83 0.032 26. LP ( 2)Br 5 / 45. RY*( 2)Al 2 2.38 0.85 0.041 26. LP ( 2)Br 5 / 57. RY*( 1)Cl 4 0.88 7.21 0.072 26. LP ( 2)Br 5 / 60. RY*( 4)Cl 4 0.64 2.52 0.037 26. LP ( 2)Br 5 / 81. BD*( 1)Al 2 -Cl 4 7.35 0.43 0.050 26. LP ( 2)Br 5 / 83. BD*( 1)Al 2 -Cl 7 3.50 0.32 0.030 26. LP ( 2)Br 5 / 84. BD*( 1)Al 2 -Cl 8 3.50 0.32 0.030 27. LP ( 3)Br 5 / 46. RY*( 3)Al 2 1.46 0.93 0.033 27. LP ( 3)Br 5 / 47. RY*( 4)Al 2 1.72 0.72 0.032 27. LP ( 3)Br 5 / 83. BD*( 1)Al 2 -Cl 7 6.52 0.32 0.041 27. LP ( 3)Br 5 / 84. BD*( 1)Al 2 -Cl 8 6.52 0.32 0.041 28. LP ( 1)Br 6 / 35. RY*( 1)Al 1 1.91 1.14 0.042 28. LP ( 1)Br 6 / 36. RY*( 2)Al 1 1.49 1.17 0.037 28. LP ( 1)Br 6 / 39. RY*( 5)Al 1 0.88 0.94 0.026 28. LP ( 1)Br 6 / 67. RY*( 3)Br 6 1.23 15.45 0.124 28. LP ( 1)Br 6 / 68. RY*( 4)Br 6 1.08 5.17 0.067 28. LP ( 1)Br 6 / 77. BD*( 1)Al 1 -Cl 3 1.18 0.74 0.027 28. LP ( 1)Br 6 / 78. BD*( 1)Al 1 -Br 6 0.54 0.72 0.018 29. LP ( 2)Br 6 / 35. RY*( 1)Al 1 1.48 0.83 0.032 29. LP ( 2)Br 6 / 36. RY*( 2)Al 1 2.38 0.85 0.041 29. LP ( 2)Br 6 / 53. RY*( 1)Cl 3 0.88 7.21 0.072 29. LP ( 2)Br 6 / 56. RY*( 4)Cl 3 0.64 2.52 0.037 29. LP ( 2)Br 6 / 77. BD*( 1)Al 1 -Cl 3 7.35 0.43 0.050 29. LP ( 2)Br 6 / 79. BD*( 1)Al 1 -Cl 7 3.50 0.32 0.030 29. LP ( 2)Br 6 / 80. BD*( 1)Al 1 -Cl 8 3.50 0.32 0.030 30. LP ( 3)Br 6 / 37. RY*( 3)Al 1 1.46 0.93 0.033 30. LP ( 3)Br 6 / 38. RY*( 4)Al 1 1.72 0.72 0.032 30. LP ( 3)Br 6 / 79. BD*( 1)Al 1 -Cl 7 6.52 0.32 0.041 30. LP ( 3)Br 6 / 80. BD*( 1)Al 1 -Cl 8 6.52 0.32 0.041 31. LP ( 1)Cl 7 / 37. RY*( 3)Al 1 1.02 1.21 0.031 31. LP ( 1)Cl 7 / 46. RY*( 3)Al 2 1.02 1.21 0.031 31. LP ( 1)Cl 7 / 69. RY*( 1)Cl 7 0.78 8.52 0.073 32. LP ( 2)Cl 7 / 36. RY*( 2)Al 1 0.95 0.93 0.027 32. LP ( 2)Cl 7 / 45. RY*( 2)Al 2 0.95 0.93 0.027 32. LP ( 2)Cl 7 / 53. RY*( 1)Cl 3 0.56 7.29 0.058 32. LP ( 2)Cl 7 / 57. RY*( 1)Cl 4 0.56 7.29 0.058 32. LP ( 2)Cl 7 / 77. BD*( 1)Al 1 -Cl 3 3.57 0.51 0.038 32. LP ( 2)Cl 7 / 78. BD*( 1)Al 1 -Br 6 3.23 0.48 0.035 32. LP ( 2)Cl 7 / 81. BD*( 1)Al 2 -Cl 4 3.57 0.51 0.038 32. LP ( 2)Cl 7 / 82. BD*( 1)Al 2 -Br 5 3.23 0.48 0.035 33. LP ( 1)Cl 8 / 37. RY*( 3)Al 1 1.02 1.21 0.031 33. LP ( 1)Cl 8 / 46. RY*( 3)Al 2 1.02 1.21 0.031 33. LP ( 1)Cl 8 / 73. RY*( 1)Cl 8 0.78 8.52 0.073 34. LP ( 2)Cl 8 / 36. RY*( 2)Al 1 0.95 0.93 0.027 34. LP ( 2)Cl 8 / 45. RY*( 2)Al 2 0.95 0.93 0.027 34. LP ( 2)Cl 8 / 53. RY*( 1)Cl 3 0.56 7.29 0.058 34. LP ( 2)Cl 8 / 57. RY*( 1)Cl 4 0.56 7.29 0.058 34. LP ( 2)Cl 8 / 77. BD*( 1)Al 1 -Cl 3 3.57 0.51 0.038 34. LP ( 2)Cl 8 / 78. BD*( 1)Al 1 -Br 6 3.23 0.48 0.035 34. LP ( 2)Cl 8 / 81. BD*( 1)Al 2 -Cl 4 3.57 0.51 0.038 34. LP ( 2)Cl 8 / 82. BD*( 1)Al 2 -Br 5 3.23 0.48 0.035 79. BD*( 1)Al 1 -Cl 7 / 37. RY*( 3)Al 1 1.18 0.61 0.082 79. BD*( 1)Al 1 -Cl 7 / 69. RY*( 1)Cl 7 0.82 7.92 0.262 79. BD*( 1)Al 1 -Cl 7 / 77. BD*( 1)Al 1 -Cl 3 1.55 0.11 0.034 79. BD*( 1)Al 1 -Cl 7 / 78. BD*( 1)Al 1 -Br 6 2.61 0.08 0.039 80. BD*( 1)Al 1 -Cl 8 / 37. RY*( 3)Al 1 1.18 0.61 0.082 80. BD*( 1)Al 1 -Cl 8 / 73. RY*( 1)Cl 8 0.82 7.92 0.262 80. BD*( 1)Al 1 -Cl 8 / 77. BD*( 1)Al 1 -Cl 3 1.55 0.11 0.034 80. BD*( 1)Al 1 -Cl 8 / 78. BD*( 1)Al 1 -Br 6 2.61 0.08 0.039 83. BD*( 1)Al 2 -Cl 7 / 46. RY*( 3)Al 2 1.18 0.61 0.082 83. BD*( 1)Al 2 -Cl 7 / 69. RY*( 1)Cl 7 0.82 7.92 0.262 83. BD*( 1)Al 2 -Cl 7 / 81. BD*( 1)Al 2 -Cl 4 1.55 0.11 0.034 83. BD*( 1)Al 2 -Cl 7 / 82. BD*( 1)Al 2 -Br 5 2.61 0.08 0.039 84. BD*( 1)Al 2 -Cl 8 / 46. RY*( 3)Al 2 1.18 0.61 0.082 84. BD*( 1)Al 2 -Cl 8 / 73. RY*( 1)Cl 8 0.82 7.92 0.262 84. BD*( 1)Al 2 -Cl 8 / 81. BD*( 1)Al 2 -Cl 4 1.55 0.11 0.034 84. BD*( 1)Al 2 -Cl 8 / 82. BD*( 1)Al 2 -Br 5 2.61 0.08 0.039 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Cl 3 1.97275 -0.62666 79(g),80(g),78(g) 2. BD ( 1)Al 1 -Br 6 1.96562 -0.56105 79(g),80(g),77(g) 3. BD ( 1)Al 1 -Cl 7 1.96561 -0.60045 80(g),84(v),77(g),78(g) 83(g),82(v),81(v),49(v) 44(v) 4. BD ( 1)Al 1 -Cl 8 1.96561 -0.60045 79(g),83(v),77(g),78(g) 84(g),82(v),81(v),49(v) 44(v) 5. BD ( 1)Al 2 -Cl 4 1.97275 -0.62666 83(g),84(g),82(g) 6. BD ( 1)Al 2 -Br 5 1.96562 -0.56105 83(g),84(g),81(g) 7. BD ( 1)Al 2 -Cl 7 1.96561 -0.60045 84(g),80(v),81(g),82(g) 79(g),78(v),77(v),40(v) 35(v) 8. BD ( 1)Al 2 -Cl 8 1.96561 -0.60045 83(g),79(v),81(g),82(g) 80(g),78(v),77(v),40(v) 35(v) 9. CR ( 1)Al 1 2.00000 -55.53485 10. CR ( 2)Al 1 1.99951 -4.86963 83(v),84(v),79(g),80(g) 11. CR ( 3)Al 1 1.99996 -2.81011 12. CR ( 4)Al 1 1.99992 -2.81297 13. CR ( 5)Al 1 1.99991 -2.81452 14. CR ( 1)Al 2 2.00000 -55.53485 15. CR ( 2)Al 2 1.99951 -4.86963 79(v),80(v),83(g),84(g) 16. CR ( 3)Al 2 1.99996 -2.81011 17. CR ( 4)Al 2 1.99992 -2.81297 18. CR ( 5)Al 2 1.99991 -2.81452 19. LP ( 1)Cl 3 1.97983 -0.63674 36(v),78(v),53(g),56(g) 40(v) 20. LP ( 2)Cl 3 1.92513 -0.34177 78(v),35(v),79(v),80(v) 67(r),68(r) 21. LP ( 3)Cl 3 1.91721 -0.34347 79(v),80(v),37(v),38(v) 22. LP ( 1)Cl 4 1.97983 -0.63674 45(v),82(v),57(g),60(g) 49(v) 23. LP ( 2)Cl 4 1.92513 -0.34177 82(v),44(v),83(v),84(v) 63(r),64(r) 24. LP ( 3)Cl 4 1.91721 -0.34347 83(v),84(v),46(v),47(v) 25. LP ( 1)Br 5 1.97805 -0.63251 44(v),45(v),63(g),81(v) 64(g),48(v),82(g) 26. LP ( 2)Br 5 1.92341 -0.31567 81(v),83(v),84(v),45(v) 44(v),57(r),60(r) 27. LP ( 3)Br 5 1.91547 -0.31766 83(v),84(v),47(v),46(v) 28. LP ( 1)Br 6 1.97805 -0.63251 35(v),36(v),67(g),77(v) 68(g),39(v),78(g) 29. LP ( 2)Br 6 1.92341 -0.31567 77(v),79(v),80(v),36(v) 35(v),53(r),56(r) 30. LP ( 3)Br 6 1.91547 -0.31766 79(v),80(v),38(v),37(v) 31. LP ( 1)Cl 7 1.97893 -0.60392 37(v),46(v),69(g) 32. LP ( 2)Cl 7 1.94939 -0.39419 77(v),81(v),78(v),82(v) 36(v),45(v),53(r),57(r) 33. LP ( 1)Cl 8 1.97893 -0.60392 37(v),46(v),73(g) 34. LP ( 2)Cl 8 1.94939 -0.39419 77(v),81(v),78(v),82(v) 36(v),45(v),53(r),57(r) 35. RY*( 1)Al 1 0.02713 0.51014 36. RY*( 2)Al 1 0.02344 0.53755 37. RY*( 3)Al 1 0.02125 0.60845 38. RY*( 4)Al 1 0.00897 0.40629 39. RY*( 5)Al 1 0.00464 0.30765 40. RY*( 6)Al 1 0.00405 0.31424 41. RY*( 7)Al 1 0.00201 0.34208 42. RY*( 8)Al 1 0.00190 0.20147 43. RY*( 9)Al 1 0.00071 0.24292 44. RY*( 1)Al 2 0.02713 0.51014 45. RY*( 2)Al 2 0.02344 0.53755 46. RY*( 3)Al 2 0.02125 0.60845 47. RY*( 4)Al 2 0.00897 0.40629 48. RY*( 5)Al 2 0.00464 0.30765 49. RY*( 6)Al 2 0.00405 0.31424 50. RY*( 7)Al 2 0.00201 0.34208 51. RY*( 8)Al 2 0.00190 0.20147 52. RY*( 9)Al 2 0.00071 0.24292 53. RY*( 1)Cl 3 0.00021 6.89559 54. RY*( 2)Cl 3 0.00009 0.73418 55. RY*( 3)Cl 3 0.00008 0.79414 56. RY*( 4)Cl 3 0.00002 2.20714 57. RY*( 1)Cl 4 0.00021 6.89559 58. RY*( 2)Cl 4 0.00009 0.73418 59. RY*( 3)Cl 4 0.00008 0.79414 60. RY*( 4)Cl 4 0.00002 2.20714 61. RY*( 1)Br 5 0.00014 0.54634 62. RY*( 2)Br 5 0.00007 0.73142 63. RY*( 3)Br 5 0.00008 14.82078 64. RY*( 4)Br 5 0.00003 4.54154 65. RY*( 1)Br 6 0.00014 0.54634 66. RY*( 2)Br 6 0.00007 0.73142 67. RY*( 3)Br 6 0.00008 14.82078 68. RY*( 4)Br 6 0.00003 4.54154 69. RY*( 1)Cl 7 0.00057 7.92055 70. RY*( 2)Cl 7 0.00018 0.74682 71. RY*( 3)Cl 7 0.00013 0.85369 72. RY*( 4)Cl 7 0.00002 1.96432 73. RY*( 1)Cl 8 0.00057 7.92055 74. RY*( 2)Cl 8 0.00018 0.74682 75. RY*( 3)Cl 8 0.00013 0.85369 76. RY*( 4)Cl 8 0.00002 1.96432 77. BD*( 1)Al 1 -Cl 3 0.08714 0.11241 78. BD*( 1)Al 1 -Br 6 0.08002 0.08589 79. BD*( 1)Al 1 -Cl 7 0.15042 0.00212 83(g),84(v),80(g),78(g) 37(g),77(g),69(g) 80. BD*( 1)Al 1 -Cl 8 0.15042 0.00212 84(g),83(v),79(g),78(g) 37(g),77(g),73(g) 81. BD*( 1)Al 2 -Cl 4 0.08714 0.11241 82. BD*( 1)Al 2 -Br 5 0.08002 0.08589 83. BD*( 1)Al 2 -Cl 7 0.15042 0.00212 79(g),80(v),84(g),82(g) 46(g),81(g),69(g) 84. BD*( 1)Al 2 -Cl 8 0.15042 0.00212 80(g),79(v),83(g),82(g) 46(g),81(g),73(g) ------------------------------- Total Lewis 162.87260 ( 99.3126%) Valence non-Lewis 0.93598 ( 0.5707%) Rydberg non-Lewis 0.19142 ( 0.1167%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 593 LenP2D= 2204. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 13 -0.000077294 0.000058525 0.000000000 2 13 0.000077294 -0.000058525 0.000000000 3 17 0.000083278 -0.000041083 0.000000000 4 17 -0.000083278 0.000041083 0.000000000 5 35 0.000001483 -0.000017885 0.000000000 6 35 -0.000001483 0.000017885 0.000000000 7 17 0.000000000 0.000000000 -0.000008111 8 17 0.000000000 0.000000000 0.000008111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083278 RMS 0.000039169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000094278 RMS 0.000026797 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 0.10591 0.11660 0.11660 0.13017 Eigenvalues --- 0.13017 0.13148 0.13148 0.13673 0.13673 Eigenvalues --- 0.14140 0.14793 0.16338 0.17148 0.18070 Eigenvalues --- 0.24879 0.24879 0.25000 RFO step: Lambda=-1.03550129D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019289 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.00D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97817 -0.00009 0.00000 -0.00038 -0.00038 3.97780 R2 4.28291 0.00001 0.00000 0.00008 0.00008 4.28299 R3 4.40002 0.00001 0.00000 0.00007 0.00007 4.40009 R4 4.40002 0.00001 0.00000 0.00007 0.00007 4.40009 R5 3.97817 -0.00009 0.00000 -0.00038 -0.00038 3.97780 R6 4.28291 0.00001 0.00000 0.00008 0.00008 4.28299 R7 4.40002 0.00001 0.00000 0.00007 0.00007 4.40009 R8 4.40002 0.00001 0.00000 0.00007 0.00007 4.40009 A1 2.13944 -0.00002 0.00000 -0.00009 -0.00009 2.13935 A2 1.91099 0.00001 0.00000 0.00000 0.00000 1.91098 A3 1.91099 0.00001 0.00000 0.00000 0.00000 1.91098 A4 1.93454 0.00002 0.00000 0.00010 0.00010 1.93464 A5 1.93454 0.00002 0.00000 0.00010 0.00010 1.93464 A6 1.54054 -0.00003 0.00000 -0.00012 -0.00012 1.54042 A7 2.13944 -0.00002 0.00000 -0.00009 -0.00009 2.13935 A8 1.91099 0.00001 0.00000 0.00000 0.00000 1.91098 A9 1.91099 0.00001 0.00000 0.00000 0.00000 1.91098 A10 1.93454 0.00002 0.00000 0.00010 0.00010 1.93464 A11 1.93454 0.00002 0.00000 0.00010 0.00010 1.93464 A12 1.54054 -0.00003 0.00000 -0.00012 -0.00012 1.54042 A13 1.60105 0.00003 0.00000 0.00012 0.00012 1.60117 A14 1.60105 0.00003 0.00000 0.00012 0.00012 1.60117 D1 1.92133 0.00000 0.00000 -0.00005 -0.00005 1.92128 D2 -1.94909 -0.00001 0.00000 -0.00008 -0.00008 -1.94916 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -1.92133 0.00000 0.00000 0.00005 0.00005 -1.92128 D5 1.94909 0.00001 0.00000 0.00008 0.00008 1.94916 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 1.92133 0.00000 0.00000 -0.00005 -0.00005 1.92128 D8 -1.94909 -0.00001 0.00000 -0.00008 -0.00008 -1.94916 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -1.92133 0.00000 0.00000 0.00005 0.00005 -1.92128 D11 1.94909 0.00001 0.00000 0.00008 0.00008 1.94916 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.000615 0.001800 YES RMS Displacement 0.000193 0.001200 YES Predicted change in Energy=-5.177482D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.1052 -DE/DX = -0.0001 ! ! R2 R(1,6) 2.2664 -DE/DX = 0.0 ! ! R3 R(1,7) 2.3284 -DE/DX = 0.0 ! ! R4 R(1,8) 2.3284 -DE/DX = 0.0 ! ! R5 R(2,4) 2.1052 -DE/DX = -0.0001 ! ! R6 R(2,5) 2.2664 -DE/DX = 0.0 ! ! R7 R(2,7) 2.3284 -DE/DX = 0.0 ! ! R8 R(2,8) 2.3284 -DE/DX = 0.0 ! ! A1 A(3,1,6) 122.5809 -DE/DX = 0.0 ! ! A2 A(3,1,7) 109.4914 -DE/DX = 0.0 ! ! A3 A(3,1,8) 109.4914 -DE/DX = 0.0 ! ! A4 A(6,1,7) 110.8408 -DE/DX = 0.0 ! ! A5 A(6,1,8) 110.8408 -DE/DX = 0.0 ! ! A6 A(7,1,8) 88.2664 -DE/DX = 0.0 ! ! A7 A(4,2,5) 122.5809 -DE/DX = 0.0 ! ! A8 A(4,2,7) 109.4914 -DE/DX = 0.0 ! ! A9 A(4,2,8) 109.4914 -DE/DX = 0.0 ! ! A10 A(5,2,7) 110.8408 -DE/DX = 0.0 ! ! A11 A(5,2,8) 110.8408 -DE/DX = 0.0 ! ! A12 A(7,2,8) 88.2664 -DE/DX = 0.0 ! ! A13 A(1,7,2) 91.7336 -DE/DX = 0.0 ! ! A14 A(1,8,2) 91.7336 -DE/DX = 0.0 ! ! D1 D(3,1,7,2) 110.0841 -DE/DX = 0.0 ! ! D2 D(6,1,7,2) -111.6745 -DE/DX = 0.0 ! ! D3 D(8,1,7,2) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,8,2) -110.0841 -DE/DX = 0.0 ! ! D5 D(6,1,8,2) 111.6745 -DE/DX = 0.0 ! ! D6 D(7,1,8,2) 0.0 -DE/DX = 0.0 ! ! D7 D(4,2,7,1) 110.0841 -DE/DX = 0.0 ! ! D8 D(5,2,7,1) -111.6745 -DE/DX = 0.0 ! ! D9 D(8,2,7,1) 0.0 -DE/DX = 0.0 ! ! D10 D(4,2,8,1) -110.0841 -DE/DX = 0.0 ! ! D11 D(5,2,8,1) 111.6745 -DE/DX = 0.0 ! ! D12 D(7,2,8,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.671139 0.000000 2 13 0 0.000000 -1.671139 0.000000 3 17 0 -1.863837 2.649815 0.000000 4 17 0 1.863837 -2.649815 0.000000 5 35 0 -1.968376 -2.794597 0.000000 6 35 0 1.968376 2.794597 0.000000 7 17 0 0.000000 0.000000 1.621326 8 17 0 0.000000 0.000000 -1.621326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.342278 0.000000 3 Cl 2.105159 4.705798 0.000000 4 Cl 4.705798 2.105159 6.479323 0.000000 5 Br 4.880297 2.266421 5.445416 3.834947 0.000000 6 Br 2.266421 4.880297 3.834947 5.445416 6.836454 7 Cl 2.328391 2.328391 3.622721 3.622721 3.783249 8 Cl 2.328391 2.328391 3.622721 3.622721 3.783249 6 7 8 6 Br 0.000000 7 Cl 3.783249 0.000000 8 Cl 3.783249 3.242652 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.671139 0.000000 2 13 0 0.000000 -1.671139 0.000000 3 17 0 -1.863837 2.649815 0.000000 4 17 0 1.863837 -2.649815 0.000000 5 35 0 -1.968376 -2.794597 0.000000 6 35 0 1.968376 2.794597 0.000000 7 17 0 0.000000 0.000000 1.621326 8 17 0 0.000000 0.000000 -1.621326 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6178524 0.2217874 0.1851928 1|1| IMPERIAL COLLEGE-SKCH-135-021|FOpt|RB3LYP|Gen|Al2Br2Cl4|AJA4117|0 2-May-2019|0||# opt freq b3lyp/gen pop=(nbo,full) geom=connectivity gf input pseudo=read||trans isomer opt||0,1|Al,0.,1.671139,0.|Al,0.,-1.67 1139,0.|Cl,-1.863837,2.649815,0.|Cl,1.863837,-2.649815,0.|Br,-1.968376 ,-2.794597,0.|Br,1.968376,2.794597,0.|Cl,0.,0.,1.621326|Cl,0.,0.,-1.62 1326||Version=EM64W-G09RevD.01|State=1-AG|HF=-571.437919|RMSD=4.676e-0 09|RMSF=3.917e-005|Dipole=0.,0.,0.|Quadrupole=-2.3022153,-2.6570083,4. 9592235,1.6494728,0.,0.|PG=C02H [C2(Cl1.Cl1),SGH(Al2Br2Cl2)]||@ THE MORE ACCURATE THE CALCULATIONS BECOME, THE MORE THE CONCEPTS TEND TO VANISH INTO THIN AIR. -- R.S. MULLIKEN, J.C.P. 43,S2(1965) Job cpu time: 0 days 0 hours 0 minutes 21.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 02 15:28:16 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=-5,82=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: "\\icnas1.cc.ic.ac.uk\aja4117\Desktop\Inorganic comp lab\project\trans isomer opt and freq.chk" ---------------- trans isomer opt ---------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Al,0,0.,1.671139,0. Al,0,0.,-1.671139,0. Cl,0,-1.863837,2.649815,0. Cl,0,1.863837,-2.649815,0. Br,0,-1.968376,-2.794597,0. Br,0,1.968376,2.794597,0. Cl,0,0.,0.,1.621326 Cl,0,0.,0.,-1.621326 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.1052 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2664 calculate D2E/DX2 analytically ! ! R3 R(1,7) 2.3284 calculate D2E/DX2 analytically ! ! R4 R(1,8) 2.3284 calculate D2E/DX2 analytically ! ! R5 R(2,4) 2.1052 calculate D2E/DX2 analytically ! ! R6 R(2,5) 2.2664 calculate D2E/DX2 analytically ! ! R7 R(2,7) 2.3284 calculate D2E/DX2 analytically ! ! R8 R(2,8) 2.3284 calculate D2E/DX2 analytically ! ! A1 A(3,1,6) 122.5809 calculate D2E/DX2 analytically ! ! A2 A(3,1,7) 109.4914 calculate D2E/DX2 analytically ! ! A3 A(3,1,8) 109.4914 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 110.8408 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 110.8408 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 88.2664 calculate D2E/DX2 analytically ! ! A7 A(4,2,5) 122.5809 calculate D2E/DX2 analytically ! ! A8 A(4,2,7) 109.4914 calculate D2E/DX2 analytically ! ! A9 A(4,2,8) 109.4914 calculate D2E/DX2 analytically ! ! A10 A(5,2,7) 110.8408 calculate D2E/DX2 analytically ! ! A11 A(5,2,8) 110.8408 calculate D2E/DX2 analytically ! ! A12 A(7,2,8) 88.2664 calculate D2E/DX2 analytically ! ! A13 A(1,7,2) 91.7336 calculate D2E/DX2 analytically ! ! A14 A(1,8,2) 91.7336 calculate D2E/DX2 analytically ! ! D1 D(3,1,7,2) 110.0841 calculate D2E/DX2 analytically ! ! D2 D(6,1,7,2) -111.6745 calculate D2E/DX2 analytically ! ! D3 D(8,1,7,2) 0.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,8,2) -110.0841 calculate D2E/DX2 analytically ! ! D5 D(6,1,8,2) 111.6745 calculate D2E/DX2 analytically ! ! D6 D(7,1,8,2) 0.0 calculate D2E/DX2 analytically ! ! D7 D(4,2,7,1) 110.0841 calculate D2E/DX2 analytically ! ! D8 D(5,2,7,1) -111.6745 calculate D2E/DX2 analytically ! ! D9 D(8,2,7,1) 0.0 calculate D2E/DX2 analytically ! ! D10 D(4,2,8,1) -110.0841 calculate D2E/DX2 analytically ! ! D11 D(5,2,8,1) 111.6745 calculate D2E/DX2 analytically ! ! D12 D(7,2,8,1) 0.0 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 13 0 0.000000 1.671139 0.000000 2 13 0 0.000000 -1.671139 0.000000 3 17 0 -1.863837 2.649815 0.000000 4 17 0 1.863837 -2.649815 0.000000 5 35 0 -1.968376 -2.794597 0.000000 6 35 0 1.968376 2.794597 0.000000 7 17 0 0.000000 0.000000 1.621326 8 17 0 0.000000 0.000000 -1.621326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.342278 0.000000 3 Cl 2.105159 4.705798 0.000000 4 Cl 4.705798 2.105159 6.479323 0.000000 5 Br 4.880297 2.266421 5.445416 3.834947 0.000000 6 Br 2.266421 4.880297 3.834947 5.445416 6.836454 7 Cl 2.328391 2.328391 3.622721 3.622721 3.783249 8 Cl 2.328391 2.328391 3.622721 3.622721 3.783249 6 7 8 6 Br 0.000000 7 Cl 3.783249 0.000000 8 Cl 3.783249 3.242652 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.671139 0.000000 2 13 0 0.000000 -1.671139 0.000000 3 17 0 -1.863837 2.649815 0.000000 4 17 0 1.863837 -2.649815 0.000000 5 35 0 -1.968376 -2.794597 0.000000 6 35 0 1.968376 2.794597 0.000000 7 17 0 0.000000 0.000000 1.621326 8 17 0 0.000000 0.000000 -1.621326 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6178524 0.2217874 0.1851928 Basis read from chk: "\\icnas1.cc.ic.ac.uk\aja4117\Desktop\Inorganic comp lab\pr oject\trans isomer opt and freq.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 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 **** 2 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 **** 3 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 **** 4 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 **** 5 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 **** 6 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 **** 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 30 symmetry adapted cartesian basis functions of AG symmetry. There are 13 symmetry adapted cartesian basis functions of BG symmetry. There are 13 symmetry adapted cartesian basis functions of AU symmetry. There are 30 symmetry adapted cartesian basis functions of BU symmetry. There are 29 symmetry adapted basis functions of AG symmetry. There are 13 symmetry adapted basis functions of BG symmetry. There are 13 symmetry adapted basis functions of AU symmetry. There are 29 symmetry adapted basis functions of BU symmetry. 84 basis functions, 176 primitive gaussians, 86 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 332.8120851793 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 593 LenP2D= 2204. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 1.08D-02 NBF= 29 13 13 29 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 29 13 13 29 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\aja4117\Desktop\Inorganic comp lab\project\trans isomer opt and freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (AG) (BG) (BU) Virtual (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (AU) (BU) (AG) (BG) (BU) (BG) (AG) (BU) (AU) (BG) (AU) (AG) (BU) (BU) (AG) (BG) (AG) (AU) (BU) (BG) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) Keep R1 ints in memory in symmetry-blocked form, NReq=8059200. 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) = -571.437919020 A.U. after 1 cycles NFock= 1 Conv=0.47D-09 -V/T= 2.1101 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 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 593 LenP2D= 2204. 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 symmetry-blocked form, NReq=8019814. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 1.13D-14 6.67D-09 XBig12= 1.02D+02 4.64D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 1.13D-14 6.67D-09 XBig12= 9.61D+00 8.14D-01. 15 vectors produced by pass 2 Test12= 1.13D-14 6.67D-09 XBig12= 1.14D-01 7.94D-02. 15 vectors produced by pass 3 Test12= 1.13D-14 6.67D-09 XBig12= 7.05D-04 4.85D-03. 15 vectors produced by pass 4 Test12= 1.13D-14 6.67D-09 XBig12= 1.37D-06 2.08D-04. 15 vectors produced by pass 5 Test12= 1.13D-14 6.67D-09 XBig12= 2.20D-09 9.78D-06. 5 vectors produced by pass 6 Test12= 1.13D-14 6.67D-09 XBig12= 5.63D-12 4.52D-07. 3 vectors produced by pass 7 Test12= 1.13D-14 6.67D-09 XBig12= 1.02D-14 2.78D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 98 with 15 vectors. Isotropic polarizability for W= 0.000000 95.28 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 (AG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (AG) (BG) (BU) Virtual (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (AU) (BU) (AG) (BG) (BU) (BG) (AG) (BU) (AU) (BG) (AU) (AG) (BU) (BU) (AG) (BG) (AG) (AU) (BU) (BG) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -56.17293 -56.17292 -4.26261 -4.26260 -2.81640 Alpha occ. eigenvalues -- -2.81639 -2.81579 -2.81578 -2.81399 -2.81398 Alpha occ. eigenvalues -- -0.91071 -0.88470 -0.83826 -0.83632 -0.78785 Alpha occ. eigenvalues -- -0.78688 -0.51591 -0.50282 -0.46786 -0.43567 Alpha occ. eigenvalues -- -0.43286 -0.41418 -0.40864 -0.40392 -0.39492 Alpha occ. eigenvalues -- -0.37865 -0.36178 -0.35843 -0.35511 -0.35376 Alpha occ. eigenvalues -- -0.33232 -0.32746 -0.32742 -0.32535 Alpha virt. eigenvalues -- -0.07738 -0.05390 -0.03683 0.01239 0.01780 Alpha virt. eigenvalues -- 0.02068 0.03162 0.05281 0.08767 0.13069 Alpha virt. eigenvalues -- 0.13257 0.14598 0.16052 0.17807 0.19078 Alpha virt. eigenvalues -- 0.19645 0.33046 0.37299 0.37626 0.37666 Alpha virt. eigenvalues -- 0.38061 0.46930 0.47463 0.47871 0.48634 Alpha virt. eigenvalues -- 0.49371 0.53332 0.53549 0.55607 0.57735 Alpha virt. eigenvalues -- 0.60690 0.60827 0.68676 0.69379 0.69684 Alpha virt. eigenvalues -- 0.72752 0.73662 0.74120 0.78060 0.79668 Alpha virt. eigenvalues -- 0.79693 0.83136 0.83878 0.92747 8.42365 Alpha virt. eigenvalues -- 8.43971 8.55803 11.11868 19.12338 19.36664 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (BU)--O (AG)--O (BU)--O (BG)--O Eigenvalues -- -56.17293 -56.17292 -4.26261 -4.26260 -2.81640 1 1 Al 1S 0.70514 0.70515 -0.18553 -0.18554 0.00000 2 2S 0.00777 0.00776 0.72590 0.72593 0.00000 3 2PX -0.00002 -0.00002 -0.00010 -0.00010 0.00000 4 2PY -0.00006 -0.00002 -0.00339 -0.00346 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.70178 6 3S -0.00291 -0.00254 0.01966 0.01908 0.00000 7 3PX 0.00015 0.00017 -0.00043 -0.00048 0.00000 8 3PY 0.00037 -0.00006 -0.00124 -0.00019 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.02218 10 4S 0.00033 0.00029 -0.00464 -0.00665 0.00000 11 4PX 0.00015 0.00010 -0.00026 -0.00019 0.00000 12 4PY 0.00015 0.00011 0.00020 0.00153 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00538 14 5D 0 0.00012 0.00006 -0.00058 -0.00034 0.00000 15 5D+1 0.00000 0.00000 0.00000 0.00000 -0.00004 16 5D-1 0.00000 0.00000 0.00000 0.00000 -0.00184 17 5D+2 0.00009 -0.00007 -0.00009 0.00021 0.00000 18 5D-2 0.00006 0.00007 -0.00020 -0.00021 0.00000 19 2 Al 1S 0.70514 -0.70515 -0.18553 0.18554 0.00000 20 2S 0.00777 -0.00776 0.72590 -0.72593 0.00000 21 2PX 0.00002 -0.00002 0.00010 -0.00010 0.00000 22 2PY 0.00006 -0.00002 0.00339 -0.00346 0.00000 23 2PZ 0.00000 0.00000 0.00000 0.00000 -0.70178 24 3S -0.00291 0.00254 0.01966 -0.01908 0.00000 25 3PX -0.00015 0.00017 0.00043 -0.00048 0.00000 26 3PY -0.00037 -0.00006 0.00124 -0.00019 0.00000 27 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02218 28 4S 0.00033 -0.00029 -0.00464 0.00665 0.00000 29 4PX -0.00015 0.00010 0.00026 -0.00019 0.00000 30 4PY -0.00015 0.00011 -0.00020 0.00153 0.00000 31 4PZ 0.00000 0.00000 0.00000 0.00000 0.00538 32 5D 0 0.00012 -0.00006 -0.00058 0.00034 0.00000 33 5D+1 0.00000 0.00000 0.00000 0.00000 -0.00004 34 5D-1 0.00000 0.00000 0.00000 0.00000 -0.00184 35 5D+2 0.00009 0.00007 -0.00009 -0.00021 0.00000 36 5D-2 0.00006 -0.00007 -0.00020 0.00021 0.00000 37 3 Cl 1S -0.00017 -0.00020 0.00019 0.00026 0.00000 38 2S 0.00060 0.00067 -0.00128 -0.00139 0.00000 39 3PX 0.00000 0.00000 0.00021 0.00024 0.00000 40 3PY 0.00002 0.00002 -0.00006 -0.00010 0.00000 41 3PZ 0.00000 0.00000 0.00000 0.00000 0.00014 42 4PX 0.00042 0.00047 -0.00159 -0.00170 0.00000 43 4PY -0.00029 -0.00031 0.00078 0.00078 0.00000 44 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00053 45 4 Cl 1S -0.00017 0.00020 0.00019 -0.00026 0.00000 46 2S 0.00060 -0.00067 -0.00128 0.00139 0.00000 47 3PX 0.00000 0.00000 -0.00021 0.00024 0.00000 48 3PY -0.00002 0.00002 0.00006 -0.00010 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00014 50 4PX -0.00042 0.00047 0.00159 -0.00170 0.00000 51 4PY 0.00029 -0.00031 -0.00078 0.00078 0.00000 52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00053 53 5 Br 1S -0.00002 0.00003 -0.00003 0.00003 0.00000 54 2S 0.00014 -0.00020 -0.00036 0.00042 0.00000 55 3PX 0.00005 -0.00005 -0.00001 -0.00002 0.00000 56 3PY 0.00004 -0.00003 -0.00013 0.00006 0.00000 57 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 58 4PX 0.00023 -0.00026 -0.00110 0.00120 0.00000 59 4PY 0.00015 -0.00015 -0.00040 0.00040 0.00000 60 4PZ 0.00000 0.00000 0.00000 0.00000 0.00027 61 6 Br 1S -0.00002 -0.00003 -0.00003 -0.00003 0.00000 62 2S 0.00014 0.00020 -0.00036 -0.00042 0.00000 63 3PX -0.00005 -0.00005 0.00001 -0.00002 0.00000 64 3PY -0.00004 -0.00003 0.00013 0.00006 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00001 66 4PX -0.00023 -0.00026 0.00110 0.00120 0.00000 67 4PY -0.00015 -0.00015 0.00040 0.00040 0.00000 68 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00027 69 7 Cl 1S -0.00062 0.00000 0.00049 0.00000 0.00000 70 2S 0.00139 0.00000 -0.00202 0.00000 0.00000 71 3PX 0.00000 0.00002 0.00000 -0.00004 0.00000 72 3PY 0.00000 -0.00012 0.00000 0.00016 0.00054 73 3PZ 0.00022 0.00000 -0.00057 0.00000 0.00000 74 4PX 0.00000 -0.00007 0.00000 0.00016 0.00000 75 4PY 0.00000 0.00058 0.00000 -0.00146 -0.00321 76 4PZ -0.00096 0.00000 0.00290 0.00000 0.00000 77 8 Cl 1S -0.00062 0.00000 0.00049 0.00000 0.00000 78 2S 0.00139 0.00000 -0.00202 0.00000 0.00000 79 3PX 0.00000 0.00002 0.00000 -0.00004 0.00000 80 3PY 0.00000 -0.00012 0.00000 0.00016 -0.00054 81 3PZ -0.00022 0.00000 0.00057 0.00000 0.00000 82 4PX 0.00000 -0.00007 0.00000 0.00016 0.00000 83 4PY 0.00000 0.00058 0.00000 -0.00146 0.00321 84 4PZ 0.00096 0.00000 -0.00290 0.00000 0.00000 6 7 8 9 10 (AU)--O (AG)--O (BU)--O (AG)--O (BU)--O Eigenvalues -- -2.81639 -2.81579 -2.81578 -2.81399 -2.81398 1 1 Al 1S 0.00000 -0.00096 -0.00095 -0.00009 -0.00009 2 2S 0.00000 0.00374 0.00390 0.00034 0.00039 3 2PX 0.00000 -0.02904 -0.02921 0.70070 0.70074 4 2PY 0.00000 0.70081 0.70079 0.02911 0.02927 5 2PZ 0.70183 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 -0.00132 0.00014 -0.00053 -0.00031 7 3PX 0.00000 -0.00136 -0.00136 0.02519 0.02471 8 3PY 0.00000 0.02482 0.02375 0.00071 0.00065 9 3PZ 0.02204 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 -0.00037 0.00194 -0.00024 -0.00117 11 4PX 0.00000 0.00013 0.00011 -0.00705 -0.00427 12 4PY 0.00000 -0.00626 -0.00640 -0.00031 0.00025 13 4PZ -0.00548 0.00000 0.00000 0.00000 0.00000 14 5D 0 0.00000 -0.00102 -0.00070 0.00023 0.00025 15 5D+1 -0.00004 0.00000 0.00000 0.00000 0.00000 16 5D-1 -0.00201 0.00000 0.00000 0.00000 0.00000 17 5D+2 0.00000 0.00201 0.00237 -0.00027 -0.00024 18 5D-2 0.00000 -0.00025 -0.00023 0.00173 0.00172 19 2 Al 1S 0.00000 -0.00096 0.00095 -0.00009 0.00009 20 2S 0.00000 0.00374 -0.00390 0.00034 -0.00039 21 2PX 0.00000 0.02904 -0.02921 -0.70070 0.70074 22 2PY 0.00000 -0.70081 0.70079 -0.02911 0.02927 23 2PZ 0.70183 0.00000 0.00000 0.00000 0.00000 24 3S 0.00000 -0.00132 -0.00014 -0.00053 0.00031 25 3PX 0.00000 0.00136 -0.00136 -0.02519 0.02471 26 3PY 0.00000 -0.02482 0.02375 -0.00071 0.00065 27 3PZ 0.02204 0.00000 0.00000 0.00000 0.00000 28 4S 0.00000 -0.00037 -0.00194 -0.00024 0.00117 29 4PX 0.00000 -0.00013 0.00011 0.00705 -0.00427 30 4PY 0.00000 0.00626 -0.00640 0.00031 0.00025 31 4PZ -0.00548 0.00000 0.00000 0.00000 0.00000 32 5D 0 0.00000 -0.00102 0.00070 0.00023 -0.00025 33 5D+1 0.00004 0.00000 0.00000 0.00000 0.00000 34 5D-1 0.00201 0.00000 0.00000 0.00000 0.00000 35 5D+2 0.00000 0.00201 -0.00237 -0.00027 0.00024 36 5D-2 0.00000 -0.00025 0.00023 0.00173 -0.00172 37 3 Cl 1S 0.00000 0.00052 0.00042 -0.00084 -0.00092 38 2S 0.00000 -0.00151 -0.00149 0.00212 0.00313 39 3PX 0.00000 0.00052 0.00053 -0.00095 -0.00090 40 3PY 0.00000 -0.00037 -0.00008 0.00064 0.00055 41 3PZ 0.00007 0.00000 0.00000 0.00000 0.00000 42 4PX 0.00000 -0.00179 -0.00189 0.00287 0.00279 43 4PY 0.00000 0.00102 0.00039 -0.00192 -0.00182 44 4PZ -0.00033 0.00000 0.00000 0.00000 0.00000 45 4 Cl 1S 0.00000 0.00052 -0.00042 -0.00084 0.00092 46 2S 0.00000 -0.00151 0.00149 0.00212 -0.00313 47 3PX 0.00000 -0.00052 0.00053 0.00095 -0.00090 48 3PY 0.00000 0.00037 -0.00008 -0.00064 0.00055 49 3PZ 0.00007 0.00000 0.00000 0.00000 0.00000 50 4PX 0.00000 0.00179 -0.00189 -0.00287 0.00279 51 4PY 0.00000 -0.00102 0.00039 0.00192 -0.00182 52 4PZ -0.00033 0.00000 0.00000 0.00000 0.00000 53 5 Br 1S 0.00000 0.00007 -0.00007 0.00017 -0.00013 54 2S 0.00000 -0.00048 0.00059 -0.00074 0.00146 55 3PX 0.00000 0.00006 -0.00009 0.00028 -0.00021 56 3PY 0.00000 0.00032 0.00005 0.00028 -0.00004 57 3PZ -0.00008 0.00000 0.00000 0.00000 0.00000 58 4PX 0.00000 -0.00117 0.00132 -0.00227 0.00217 59 4PY 0.00000 -0.00103 0.00031 -0.00169 0.00127 60 4PZ -0.00006 0.00000 0.00000 0.00000 0.00000 61 6 Br 1S 0.00000 0.00007 0.00007 0.00017 0.00013 62 2S 0.00000 -0.00048 -0.00059 -0.00074 -0.00146 63 3PX 0.00000 -0.00006 -0.00009 -0.00028 -0.00021 64 3PY 0.00000 -0.00032 0.00005 -0.00028 -0.00004 65 3PZ -0.00008 0.00000 0.00000 0.00000 0.00000 66 4PX 0.00000 0.00117 0.00132 0.00227 0.00217 67 4PY 0.00000 0.00103 0.00031 0.00169 0.00127 68 4PZ -0.00006 0.00000 0.00000 0.00000 0.00000 69 7 Cl 1S 0.00041 -0.00057 0.00000 -0.00004 0.00000 70 2S -0.00179 0.00258 0.00000 0.00015 0.00000 71 3PX 0.00000 0.00000 -0.00004 0.00000 0.00045 72 3PY 0.00000 0.00000 0.00007 0.00000 -0.00008 73 3PZ -0.00045 0.00072 0.00000 0.00003 0.00000 74 4PX 0.00000 0.00000 0.00014 0.00000 -0.00158 75 4PY 0.00000 0.00000 0.00148 0.00000 0.00035 76 4PZ 0.00263 -0.00405 0.00000 -0.00012 0.00000 77 8 Cl 1S -0.00041 -0.00057 0.00000 -0.00004 0.00000 78 2S 0.00179 0.00258 0.00000 0.00015 0.00000 79 3PX 0.00000 0.00000 -0.00004 0.00000 0.00045 80 3PY 0.00000 0.00000 0.00007 0.00000 -0.00008 81 3PZ -0.00045 -0.00072 0.00000 -0.00003 0.00000 82 4PX 0.00000 0.00000 0.00014 0.00000 -0.00158 83 4PY 0.00000 0.00000 0.00148 0.00000 0.00035 84 4PZ 0.00263 0.00405 0.00000 0.00012 0.00000 11 12 13 14 15 (AG)--O (AU)--O (BU)--O (AG)--O (BU)--O Eigenvalues -- -0.91071 -0.88470 -0.83826 -0.83632 -0.78785 1 1 Al 1S 0.01080 0.00000 0.00982 0.00773 -0.00749 2 2S -0.05122 0.00000 -0.04592 -0.03708 0.03456 3 2PX 0.00180 0.00000 0.03006 0.03066 0.03288 4 2PY 0.02956 0.00000 -0.01765 -0.02288 0.01299 5 2PZ 0.00000 -0.02887 0.00000 0.00000 0.00000 6 3S 0.09898 0.00000 0.09706 0.07195 -0.07639 7 3PX -0.00251 0.00000 -0.05674 -0.05895 -0.06244 8 3PY -0.05474 0.00000 0.03187 0.04298 -0.02258 9 3PZ 0.00000 0.04860 0.00000 0.00000 0.00000 10 4S -0.01378 0.00000 -0.02588 -0.00662 0.02197 11 4PX 0.00078 0.00000 0.00665 0.01211 0.00757 12 4PY 0.01304 0.00000 0.00550 -0.00800 -0.00776 13 4PZ 0.00000 -0.00884 0.00000 0.00000 0.00000 14 5D 0 0.00218 0.00000 -0.01584 -0.01683 0.00948 15 5D+1 0.00000 0.00004 0.00000 0.00000 0.00000 16 5D-1 0.00000 -0.02741 0.00000 0.00000 0.00000 17 5D+2 -0.01521 0.00000 0.01663 0.01910 -0.00900 18 5D-2 -0.00103 0.00000 -0.01902 -0.01979 -0.01965 19 2 Al 1S 0.01080 0.00000 -0.00982 0.00773 0.00749 20 2S -0.05122 0.00000 0.04592 -0.03708 -0.03456 21 2PX -0.00180 0.00000 0.03006 -0.03066 0.03288 22 2PY -0.02956 0.00000 -0.01765 0.02288 0.01299 23 2PZ 0.00000 -0.02887 0.00000 0.00000 0.00000 24 3S 0.09898 0.00000 -0.09706 0.07195 0.07639 25 3PX 0.00251 0.00000 -0.05674 0.05895 -0.06244 26 3PY 0.05474 0.00000 0.03187 -0.04298 -0.02258 27 3PZ 0.00000 0.04860 0.00000 0.00000 0.00000 28 4S -0.01378 0.00000 0.02588 -0.00662 -0.02197 29 4PX -0.00078 0.00000 0.00665 -0.01211 0.00757 30 4PY -0.01304 0.00000 0.00550 0.00800 -0.00776 31 4PZ 0.00000 -0.00884 0.00000 0.00000 0.00000 32 5D 0 0.00218 0.00000 0.01584 -0.01683 -0.00948 33 5D+1 0.00000 -0.00004 0.00000 0.00000 0.00000 34 5D-1 0.00000 0.02741 0.00000 0.00000 0.00000 35 5D+2 -0.01521 0.00000 -0.01663 0.01910 0.00900 36 5D-2 -0.00103 0.00000 0.01902 -0.01979 0.01965 37 3 Cl 1S 0.04406 0.00000 0.40428 0.40407 0.05162 38 2S 0.02988 0.00000 0.26747 0.26792 0.03252 39 3PX 0.00907 0.00000 0.05059 0.04955 0.00191 40 3PY -0.00636 0.00000 -0.02742 -0.02708 -0.00278 41 3PZ 0.00000 0.00194 0.00000 0.00000 0.00000 42 4PX 0.00559 0.00000 0.01878 0.01797 -0.00298 43 4PY -0.00536 0.00000 -0.01320 -0.01008 0.00112 44 4PZ 0.00000 0.00107 0.00000 0.00000 0.00000 45 4 Cl 1S 0.04406 0.00000 -0.40428 0.40407 -0.05162 46 2S 0.02988 0.00000 -0.26747 0.26792 -0.03252 47 3PX -0.00907 0.00000 0.05059 -0.04955 0.00191 48 3PY 0.00636 0.00000 -0.02742 0.02708 -0.00278 49 3PZ 0.00000 0.00194 0.00000 0.00000 0.00000 50 4PX -0.00559 0.00000 0.01878 -0.01797 -0.00298 51 4PY 0.00536 0.00000 -0.01320 0.01008 0.00112 52 4PZ 0.00000 0.00107 0.00000 0.00000 0.00000 53 5 Br 1S 0.01071 0.00000 -0.01871 0.01388 0.19276 54 2S 0.02800 0.00000 -0.05055 0.03621 0.50533 55 3PX 0.00674 0.00000 -0.00856 0.00633 0.04471 56 3PY 0.00468 0.00000 -0.00365 0.00258 0.02649 57 3PZ 0.00000 0.00145 0.00000 0.00000 0.00000 58 4PX 0.00258 0.00000 -0.00446 0.00417 0.01306 59 4PY 0.00422 0.00000 -0.00376 0.00087 0.01163 60 4PZ 0.00000 0.00112 0.00000 0.00000 0.00000 61 6 Br 1S 0.01071 0.00000 0.01871 0.01388 -0.19276 62 2S 0.02800 0.00000 0.05055 0.03621 -0.50533 63 3PX -0.00674 0.00000 -0.00856 -0.00633 0.04471 64 3PY -0.00468 0.00000 -0.00365 -0.00258 0.02649 65 3PZ 0.00000 0.00145 0.00000 0.00000 0.00000 66 4PX -0.00258 0.00000 -0.00446 -0.00417 0.01306 67 4PY -0.00422 0.00000 -0.00376 -0.00087 0.01163 68 4PZ 0.00000 0.00112 0.00000 0.00000 0.00000 69 7 Cl 1S 0.39270 0.42067 0.00000 -0.06344 0.00000 70 2S 0.26933 0.29322 0.00000 -0.04355 0.00000 71 3PX 0.00000 0.00000 -0.00347 0.00000 -0.00405 72 3PY 0.00000 0.00000 0.00786 0.00000 -0.00724 73 3PZ -0.06034 -0.04628 0.00000 0.00559 0.00000 74 4PX 0.00000 0.00000 -0.00072 0.00000 -0.00419 75 4PY 0.00000 0.00000 0.01218 0.00000 -0.01261 76 4PZ -0.03865 -0.03520 0.00000 0.00049 0.00000 77 8 Cl 1S 0.39270 -0.42067 0.00000 -0.06344 0.00000 78 2S 0.26933 -0.29322 0.00000 -0.04355 0.00000 79 3PX 0.00000 0.00000 -0.00347 0.00000 -0.00405 80 3PY 0.00000 0.00000 0.00786 0.00000 -0.00724 81 3PZ 0.06034 -0.04628 0.00000 -0.00559 0.00000 82 4PX 0.00000 0.00000 -0.00072 0.00000 -0.00419 83 4PY 0.00000 0.00000 0.01218 0.00000 -0.01261 84 4PZ 0.03865 -0.03520 0.00000 -0.00049 0.00000 16 17 18 19 20 (AG)--O (BU)--O (AG)--O (BG)--O (BU)--O Eigenvalues -- -0.78688 -0.51591 -0.50282 -0.46786 -0.43567 1 1 Al 1S 0.00651 0.02869 0.02305 0.00000 -0.00093 2 2S -0.03112 -0.13264 -0.10693 0.00000 0.00411 3 2PX -0.03215 0.00175 0.00194 0.00000 -0.06932 4 2PY -0.01672 0.02834 0.04047 0.00000 0.00883 5 2PZ 0.00000 0.00000 0.00000 -0.07870 0.00000 6 3S 0.06112 0.33949 0.27241 0.00000 -0.01302 7 3PX 0.06242 -0.00144 -0.00241 0.00000 0.18069 8 3PY 0.03132 -0.06892 -0.10001 0.00000 -0.02244 9 3PZ 0.00000 0.00000 0.00000 0.19008 0.00000 10 4S -0.00159 -0.01689 -0.00373 0.00000 -0.00271 11 4PX -0.01569 -0.00080 0.00081 0.00000 0.02740 12 4PY -0.00667 0.01716 -0.00719 0.00000 0.00421 13 4PZ 0.00000 0.00000 0.00000 0.00455 0.00000 14 5D 0 -0.01065 0.01246 -0.02647 0.00000 0.00832 15 5D+1 0.00000 0.00000 0.00000 -0.00117 0.00000 16 5D-1 0.00000 0.00000 0.00000 -0.05251 0.00000 17 5D+2 0.01090 -0.00474 -0.02235 0.00000 -0.00834 18 5D-2 0.01926 -0.00059 -0.00054 0.00000 -0.01115 19 2 Al 1S 0.00651 -0.02869 0.02305 0.00000 0.00093 20 2S -0.03112 0.13264 -0.10693 0.00000 -0.00411 21 2PX 0.03215 0.00175 -0.00194 0.00000 -0.06932 22 2PY 0.01672 0.02834 -0.04047 0.00000 0.00883 23 2PZ 0.00000 0.00000 0.00000 0.07870 0.00000 24 3S 0.06112 -0.33949 0.27241 0.00000 0.01302 25 3PX -0.06242 -0.00144 0.00241 0.00000 0.18069 26 3PY -0.03132 -0.06892 0.10001 0.00000 -0.02244 27 3PZ 0.00000 0.00000 0.00000 -0.19008 0.00000 28 4S -0.00159 0.01689 -0.00373 0.00000 0.00271 29 4PX 0.01569 -0.00080 -0.00081 0.00000 0.02740 30 4PY 0.00667 0.01716 0.00719 0.00000 0.00421 31 4PZ 0.00000 0.00000 0.00000 -0.00455 0.00000 32 5D 0 -0.01065 -0.01246 -0.02647 0.00000 -0.00832 33 5D+1 0.00000 0.00000 0.00000 -0.00117 0.00000 34 5D-1 0.00000 0.00000 0.00000 -0.05251 0.00000 35 5D+2 0.01090 0.00474 -0.02235 0.00000 0.00834 36 5D-2 0.01926 0.00059 -0.00054 0.00000 0.01115 37 3 Cl 1S -0.04266 -0.08076 -0.05556 0.00000 0.05899 38 2S -0.03047 -0.07975 -0.05185 0.00000 0.09012 39 3PX -0.00159 0.07882 0.06119 0.00000 -0.10143 40 3PY 0.00219 -0.05381 -0.04662 0.00000 0.10753 41 3PZ 0.00000 0.00000 0.00000 0.05093 0.00000 42 4PX 0.00314 0.06004 0.05040 0.00000 -0.06851 43 4PY 0.00149 -0.04332 -0.03421 0.00000 0.08931 44 4PZ 0.00000 0.00000 0.00000 0.04569 0.00000 45 4 Cl 1S -0.04266 0.08076 -0.05556 0.00000 -0.05899 46 2S -0.03047 0.07975 -0.05185 0.00000 -0.09012 47 3PX 0.00159 0.07882 -0.06119 0.00000 -0.10143 48 3PY -0.00219 -0.05381 0.04662 0.00000 0.10753 49 3PZ 0.00000 0.00000 0.00000 -0.05093 0.00000 50 4PX -0.00314 0.06004 -0.05040 0.00000 -0.06851 51 4PY -0.00149 -0.04332 0.03421 0.00000 0.08931 52 4PZ 0.00000 0.00000 0.00000 -0.04569 0.00000 53 5 Br 1S 0.19359 0.03738 -0.02459 0.00000 0.02245 54 2S 0.50896 0.11298 -0.07213 0.00000 0.08630 55 3PX 0.04423 -0.06535 0.04886 0.00000 -0.05344 56 3PY 0.02681 -0.04690 0.03916 0.00000 -0.07641 57 3PZ 0.00000 0.00000 0.00000 -0.03732 0.00000 58 4PX 0.01312 -0.04129 0.03494 0.00000 -0.02868 59 4PY 0.00832 -0.03238 0.02189 0.00000 -0.05706 60 4PZ 0.00000 0.00000 0.00000 -0.02865 0.00000 61 6 Br 1S 0.19359 -0.03738 -0.02459 0.00000 -0.02245 62 2S 0.50896 -0.11298 -0.07213 0.00000 -0.08630 63 3PX -0.04423 -0.06535 -0.04886 0.00000 -0.05344 64 3PY -0.02681 -0.04690 -0.03916 0.00000 -0.07641 65 3PZ 0.00000 0.00000 0.00000 0.03732 0.00000 66 4PX -0.01312 -0.04129 -0.03494 0.00000 -0.02868 67 4PY -0.00832 -0.03238 -0.02189 0.00000 -0.05706 68 4PZ 0.00000 0.00000 0.00000 0.02865 0.00000 69 7 Cl 1S -0.03421 0.00000 -0.14752 0.00000 0.00000 70 2S -0.02526 0.00000 -0.15213 0.00000 0.00000 71 3PX 0.00000 0.00014 0.00000 -0.00104 0.28904 72 3PY 0.00000 0.25860 0.00000 0.34213 0.03218 73 3PZ 0.00118 0.00000 -0.27094 0.00000 0.00000 74 4PX 0.00000 -0.00016 0.00000 -0.00122 0.28330 75 4PY 0.00000 0.22919 0.00000 0.29484 0.02912 76 4PZ -0.00146 0.00000 -0.23879 0.00000 0.00000 77 8 Cl 1S -0.03421 0.00000 -0.14752 0.00000 0.00000 78 2S -0.02526 0.00000 -0.15213 0.00000 0.00000 79 3PX 0.00000 0.00014 0.00000 0.00104 0.28904 80 3PY 0.00000 0.25860 0.00000 -0.34213 0.03218 81 3PZ -0.00118 0.00000 0.27094 0.00000 0.00000 82 4PX 0.00000 -0.00016 0.00000 0.00122 0.28330 83 4PY 0.00000 0.22919 0.00000 -0.29484 0.02912 84 4PZ 0.00146 0.00000 0.23879 0.00000 0.00000 21 22 23 24 25 (AG)--O (BU)--O (AU)--O (BG)--O (AG)--O Eigenvalues -- -0.43286 -0.41418 -0.40864 -0.40392 -0.39492 1 1 Al 1S 0.01760 0.01157 0.00000 0.00000 0.00521 2 2S -0.08154 -0.05037 0.00000 0.00000 -0.02383 3 2PX 0.02031 0.00666 0.00000 0.00000 -0.09157 4 2PY -0.07053 -0.07187 0.00000 0.00000 -0.01719 5 2PZ 0.00000 0.00000 0.04567 0.00036 0.00000 6 3S 0.21791 0.15974 0.00000 0.00000 0.06708 7 3PX -0.05041 -0.01439 0.00000 0.00000 0.24693 8 3PY 0.17887 0.18146 0.00000 0.00000 0.04459 9 3PZ 0.00000 0.00000 -0.10625 -0.00055 0.00000 10 4S 0.00231 -0.05650 0.00000 0.00000 -0.00123 11 4PX 0.00779 0.01755 0.00000 0.00000 -0.04983 12 4PY -0.00915 0.01140 0.00000 0.00000 0.00430 13 4PZ 0.00000 0.00000 0.02839 -0.00608 0.00000 14 5D 0 -0.01780 -0.04639 0.00000 0.00000 -0.00244 15 5D+1 0.00000 0.00000 0.00145 0.04082 0.00000 16 5D-1 0.00000 0.00000 0.04260 -0.00264 0.00000 17 5D+2 0.04375 0.03021 0.00000 0.00000 -0.00048 18 5D-2 -0.01265 -0.02011 0.00000 0.00000 0.04494 19 2 Al 1S 0.01760 -0.01157 0.00000 0.00000 0.00521 20 2S -0.08154 0.05037 0.00000 0.00000 -0.02383 21 2PX -0.02031 0.00666 0.00000 0.00000 0.09157 22 2PY 0.07053 -0.07187 0.00000 0.00000 0.01719 23 2PZ 0.00000 0.00000 0.04567 -0.00036 0.00000 24 3S 0.21791 -0.15974 0.00000 0.00000 0.06708 25 3PX 0.05041 -0.01439 0.00000 0.00000 -0.24693 26 3PY -0.17887 0.18146 0.00000 0.00000 -0.04459 27 3PZ 0.00000 0.00000 -0.10625 0.00055 0.00000 28 4S 0.00231 0.05650 0.00000 0.00000 -0.00123 29 4PX -0.00779 0.01755 0.00000 0.00000 0.04983 30 4PY 0.00915 0.01140 0.00000 0.00000 -0.00430 31 4PZ 0.00000 0.00000 0.02839 0.00608 0.00000 32 5D 0 -0.01780 0.04639 0.00000 0.00000 -0.00244 33 5D+1 0.00000 0.00000 -0.00145 0.04082 0.00000 34 5D-1 0.00000 0.00000 -0.04260 -0.00264 0.00000 35 5D+2 0.04375 -0.03021 0.00000 0.00000 -0.00048 36 5D-2 -0.01265 0.02011 0.00000 0.00000 0.04494 37 3 Cl 1S -0.09347 -0.06414 0.00000 0.00000 0.04376 38 2S -0.11643 -0.07378 0.00000 0.00000 0.05561 39 3PX 0.23860 0.23779 0.00000 0.00000 -0.13849 40 3PY -0.08362 -0.03392 0.00000 0.00000 0.16049 41 3PZ 0.00000 0.00000 -0.03562 -0.06663 0.00000 42 4PX 0.18879 0.19900 0.00000 0.00000 -0.10248 43 4PY -0.06015 -0.01974 0.00000 0.00000 0.14298 44 4PZ 0.00000 0.00000 -0.03874 -0.07373 0.00000 45 4 Cl 1S -0.09347 0.06414 0.00000 0.00000 0.04376 46 2S -0.11643 0.07378 0.00000 0.00000 0.05561 47 3PX -0.23860 0.23779 0.00000 0.00000 0.13849 48 3PY 0.08362 -0.03392 0.00000 0.00000 -0.16049 49 3PZ 0.00000 0.00000 -0.03562 0.06663 0.00000 50 4PX -0.18879 0.19900 0.00000 0.00000 0.10248 51 4PY 0.06015 -0.01974 0.00000 0.00000 -0.14298 52 4PZ 0.00000 0.00000 -0.03874 0.07373 0.00000 53 5 Br 1S -0.03114 0.02682 0.00000 0.00000 -0.03943 54 2S -0.10357 0.09067 0.00000 0.00000 -0.13142 55 3PX 0.13762 -0.14671 0.00000 0.00000 0.23646 56 3PY 0.04329 -0.04221 0.00000 0.00000 0.14988 57 3PZ 0.00000 0.00000 -0.02002 -0.03868 0.00000 58 4PX 0.09673 -0.10643 0.00000 0.00000 0.16283 59 4PY 0.02526 -0.02805 0.00000 0.00000 0.11121 60 4PZ 0.00000 0.00000 -0.02107 -0.04597 0.00000 61 6 Br 1S -0.03114 -0.02682 0.00000 0.00000 -0.03943 62 2S -0.10357 -0.09067 0.00000 0.00000 -0.13142 63 3PX -0.13762 -0.14671 0.00000 0.00000 -0.23646 64 3PY -0.04329 -0.04221 0.00000 0.00000 -0.14988 65 3PZ 0.00000 0.00000 -0.02002 0.03868 0.00000 66 4PX -0.09673 -0.10643 0.00000 0.00000 -0.16283 67 4PY -0.02526 -0.02805 0.00000 0.00000 -0.11121 68 4PZ 0.00000 0.00000 -0.02107 0.04597 0.00000 69 7 Cl 1S 0.01253 0.00000 0.06077 0.00000 -0.00307 70 2S 0.02094 0.00000 0.04922 0.00000 0.00159 71 3PX 0.00000 0.07886 0.00000 0.36686 0.00000 72 3PY 0.00000 -0.19438 0.00000 0.00926 0.00000 73 3PZ 0.14731 0.00000 0.38033 0.00000 0.01949 74 4PX 0.00000 0.07689 0.00000 0.38534 0.00000 75 4PY 0.00000 -0.16634 0.00000 0.01058 0.00000 76 4PZ 0.13167 0.00000 0.37151 0.00000 0.01782 77 8 Cl 1S 0.01253 0.00000 -0.06077 0.00000 -0.00307 78 2S 0.02094 0.00000 -0.04922 0.00000 0.00159 79 3PX 0.00000 0.07886 0.00000 -0.36686 0.00000 80 3PY 0.00000 -0.19438 0.00000 -0.00926 0.00000 81 3PZ -0.14731 0.00000 0.38033 0.00000 -0.01949 82 4PX 0.00000 0.07689 0.00000 -0.38534 0.00000 83 4PY 0.00000 -0.16634 0.00000 -0.01058 0.00000 84 4PZ -0.13167 0.00000 0.37151 0.00000 -0.01782 26 27 28 29 30 (BU)--O (AU)--O (AG)--O (BU)--O (BG)--O Eigenvalues -- -0.37865 -0.36178 -0.35843 -0.35511 -0.35376 1 1 Al 1S -0.00394 0.00000 -0.00224 -0.00263 0.00000 2 2S 0.01731 0.00000 0.01325 0.01514 0.00000 3 2PX 0.06390 0.00000 0.00862 0.00739 0.00000 4 2PY 0.01903 0.00000 -0.01092 -0.00892 0.00000 5 2PZ 0.00000 -0.03321 0.00000 0.00000 -0.01567 6 3S -0.05464 0.00000 -0.01561 -0.02196 0.00000 7 3PX -0.17068 0.00000 -0.02438 -0.02317 0.00000 8 3PY -0.05114 0.00000 0.01949 0.02389 0.00000 9 3PZ 0.00000 0.08744 0.00000 0.00000 0.04164 10 4S 0.01676 0.00000 -0.01944 -0.08089 0.00000 11 4PX 0.05713 0.00000 0.02002 0.01782 0.00000 12 4PY -0.00955 0.00000 0.07115 0.11864 0.00000 13 4PZ 0.00000 0.05936 0.00000 0.00000 0.05511 14 5D 0 0.00819 0.00000 0.00222 0.01924 0.00000 15 5D+1 0.00000 -0.02826 0.00000 0.00000 -0.02221 16 5D-1 0.00000 0.02866 0.00000 0.00000 0.03360 17 5D+2 0.00017 0.00000 -0.05492 -0.04901 0.00000 18 5D-2 -0.06617 0.00000 -0.02641 -0.02025 0.00000 19 2 Al 1S 0.00394 0.00000 -0.00224 0.00263 0.00000 20 2S -0.01731 0.00000 0.01325 -0.01514 0.00000 21 2PX 0.06390 0.00000 -0.00862 0.00739 0.00000 22 2PY 0.01903 0.00000 0.01092 -0.00892 0.00000 23 2PZ 0.00000 -0.03321 0.00000 0.00000 0.01567 24 3S 0.05464 0.00000 -0.01561 0.02196 0.00000 25 3PX -0.17068 0.00000 0.02438 -0.02317 0.00000 26 3PY -0.05114 0.00000 -0.01949 0.02389 0.00000 27 3PZ 0.00000 0.08744 0.00000 0.00000 -0.04164 28 4S -0.01676 0.00000 -0.01944 0.08089 0.00000 29 4PX 0.05713 0.00000 -0.02002 0.01782 0.00000 30 4PY -0.00955 0.00000 -0.07115 0.11864 0.00000 31 4PZ 0.00000 0.05936 0.00000 0.00000 -0.05511 32 5D 0 -0.00819 0.00000 0.00222 -0.01924 0.00000 33 5D+1 0.00000 0.02826 0.00000 0.00000 -0.02221 34 5D-1 0.00000 -0.02866 0.00000 0.00000 0.03360 35 5D+2 -0.00017 0.00000 -0.05492 0.04901 0.00000 36 5D-2 0.06617 0.00000 -0.02641 0.02025 0.00000 37 3 Cl 1S -0.02651 0.00000 0.00030 0.00165 0.00000 38 2S -0.02936 0.00000 -0.00450 -0.00251 0.00000 39 3PX 0.13955 0.00000 0.16229 0.13482 0.00000 40 3PY -0.11428 0.00000 0.29514 0.30901 0.00000 41 3PZ 0.00000 0.35112 0.00000 0.00000 0.35361 42 4PX 0.11325 0.00000 0.16291 0.13625 0.00000 43 4PY -0.10166 0.00000 0.29813 0.30470 0.00000 44 4PZ 0.00000 0.35731 0.00000 0.00000 0.36129 45 4 Cl 1S 0.02651 0.00000 0.00030 -0.00165 0.00000 46 2S 0.02936 0.00000 -0.00450 0.00251 0.00000 47 3PX 0.13955 0.00000 -0.16229 0.13482 0.00000 48 3PY -0.11428 0.00000 -0.29514 0.30901 0.00000 49 3PZ 0.00000 0.35112 0.00000 0.00000 -0.35361 50 4PX 0.11325 0.00000 -0.16291 0.13625 0.00000 51 4PY -0.10166 0.00000 -0.29813 0.30470 0.00000 52 4PZ 0.00000 0.35731 0.00000 0.00000 -0.36129 53 5 Br 1S -0.02821 0.00000 0.00602 -0.00539 0.00000 54 2S -0.08940 0.00000 0.00953 -0.00710 0.00000 55 3PX 0.24666 0.00000 -0.02547 0.03469 0.00000 56 3PY 0.10446 0.00000 -0.14024 0.13830 0.00000 57 3PZ 0.00000 0.07550 0.00000 0.00000 -0.05565 58 4PX 0.17986 0.00000 -0.01445 0.02561 0.00000 59 4PY 0.07674 0.00000 -0.11206 0.10425 0.00000 60 4PZ 0.00000 0.05296 0.00000 0.00000 -0.03773 61 6 Br 1S 0.02821 0.00000 0.00602 0.00539 0.00000 62 2S 0.08940 0.00000 0.00953 0.00710 0.00000 63 3PX 0.24666 0.00000 0.02547 0.03469 0.00000 64 3PY 0.10446 0.00000 0.14024 0.13830 0.00000 65 3PZ 0.00000 0.07550 0.00000 0.00000 0.05565 66 4PX 0.17986 0.00000 0.01445 0.02561 0.00000 67 4PY 0.07674 0.00000 0.11206 0.10425 0.00000 68 4PZ 0.00000 0.05296 0.00000 0.00000 0.03773 69 7 Cl 1S 0.00000 -0.02274 0.01459 0.00000 0.00000 70 2S 0.00000 -0.05840 0.05350 0.00000 0.00000 71 3PX 0.19603 0.00000 0.00000 -0.04025 0.07913 72 3PY 0.03611 0.00000 0.00000 0.08329 -0.09359 73 3PZ 0.00000 0.05848 -0.06167 0.00000 0.00000 74 4PX 0.19440 0.00000 0.00000 -0.04128 0.07542 75 4PY 0.03153 0.00000 0.00000 0.10150 -0.10794 76 4PZ 0.00000 0.06101 -0.07380 0.00000 0.00000 77 8 Cl 1S 0.00000 0.02274 0.01459 0.00000 0.00000 78 2S 0.00000 0.05840 0.05350 0.00000 0.00000 79 3PX 0.19603 0.00000 0.00000 -0.04025 -0.07913 80 3PY 0.03611 0.00000 0.00000 0.08329 0.09359 81 3PZ 0.00000 0.05848 0.06167 0.00000 0.00000 82 4PX 0.19440 0.00000 0.00000 -0.04128 -0.07542 83 4PY 0.03153 0.00000 0.00000 0.10150 0.10794 84 4PZ 0.00000 0.06101 0.07380 0.00000 0.00000 31 32 33 34 35 (AU)--O (AG)--O (BG)--O (BU)--O (AG)--V Eigenvalues -- -0.33232 -0.32746 -0.32742 -0.32535 -0.07738 1 1 Al 1S 0.00000 -0.00002 0.00000 -0.00044 0.03546 2 2S 0.00000 -0.00116 0.00000 0.00308 -0.17101 3 2PX 0.00000 -0.00449 0.00000 0.00510 -0.00819 4 2PY 0.00000 0.00949 0.00000 -0.00946 0.01743 5 2PZ -0.02221 0.00000 0.01313 0.00000 0.00000 6 3S 0.00000 -0.00625 0.00000 -0.00170 0.48032 7 3PX 0.00000 0.01362 0.00000 -0.01262 0.02876 8 3PY 0.00000 -0.02417 0.00000 0.02742 -0.05929 9 3PZ 0.06117 0.00000 -0.03663 0.00000 0.00000 10 4S 0.00000 0.00742 0.00000 -0.02766 0.61812 11 4PX 0.00000 0.03403 0.00000 -0.02788 -0.01962 12 4PY 0.00000 -0.02744 0.00000 0.04477 0.05578 13 4PZ 0.02926 0.00000 -0.03138 0.00000 0.00000 14 5D 0 0.00000 -0.00085 0.00000 0.00617 0.05301 15 5D+1 0.04208 0.00000 -0.03125 0.00000 0.00000 16 5D-1 0.01609 0.00000 -0.02327 0.00000 0.00000 17 5D+2 0.00000 0.02550 0.00000 -0.02325 -0.01350 18 5D-2 0.00000 -0.03572 0.00000 0.02349 -0.00180 19 2 Al 1S 0.00000 -0.00002 0.00000 0.00044 0.03546 20 2S 0.00000 -0.00116 0.00000 -0.00308 -0.17101 21 2PX 0.00000 0.00449 0.00000 0.00510 0.00819 22 2PY 0.00000 -0.00949 0.00000 -0.00946 -0.01743 23 2PZ -0.02221 0.00000 -0.01313 0.00000 0.00000 24 3S 0.00000 -0.00625 0.00000 0.00170 0.48032 25 3PX 0.00000 -0.01362 0.00000 -0.01262 -0.02876 26 3PY 0.00000 0.02417 0.00000 0.02742 0.05929 27 3PZ 0.06117 0.00000 0.03663 0.00000 0.00000 28 4S 0.00000 0.00742 0.00000 0.02766 0.61812 29 4PX 0.00000 -0.03403 0.00000 -0.02788 0.01962 30 4PY 0.00000 0.02744 0.00000 0.04477 -0.05578 31 4PZ 0.02926 0.00000 0.03138 0.00000 0.00000 32 5D 0 0.00000 -0.00085 0.00000 -0.00617 0.05301 33 5D+1 -0.04208 0.00000 -0.03125 0.00000 0.00000 34 5D-1 -0.01609 0.00000 -0.02327 0.00000 0.00000 35 5D+2 0.00000 0.02550 0.00000 0.02325 -0.01350 36 5D-2 0.00000 -0.03572 0.00000 -0.02349 -0.00180 37 3 Cl 1S 0.00000 0.00200 0.00000 -0.00283 -0.08535 38 2S 0.00000 0.01594 0.00000 -0.01649 -0.21852 39 3PX 0.00000 0.09798 0.00000 -0.08255 -0.12924 40 3PY 0.00000 0.08387 0.00000 -0.08621 0.07010 41 3PZ -0.08976 0.00000 0.06037 0.00000 0.00000 42 4PX 0.00000 0.10110 0.00000 -0.08762 -0.20924 43 4PY 0.00000 0.09380 0.00000 -0.09714 0.10839 44 4PZ -0.10414 0.00000 0.07163 0.00000 0.00000 45 4 Cl 1S 0.00000 0.00200 0.00000 0.00283 -0.08535 46 2S 0.00000 0.01594 0.00000 0.01649 -0.21852 47 3PX 0.00000 -0.09798 0.00000 -0.08255 0.12924 48 3PY 0.00000 -0.08387 0.00000 -0.08621 -0.07010 49 3PZ -0.08976 0.00000 -0.06037 0.00000 0.00000 50 4PX 0.00000 -0.10110 0.00000 -0.08762 0.20924 51 4PY 0.00000 -0.09380 0.00000 -0.09714 -0.10839 52 4PZ -0.10414 0.00000 -0.07163 0.00000 0.00000 53 5 Br 1S 0.00000 -0.00022 0.00000 -0.00088 -0.04942 54 2S 0.00000 -0.00539 0.00000 -0.00604 -0.24981 55 3PX 0.00000 -0.20801 0.00000 -0.18163 -0.15331 56 3PY 0.00000 0.30272 0.00000 0.31767 -0.09544 57 3PZ 0.37051 0.00000 0.37585 0.00000 0.00000 58 4PX 0.00000 -0.18914 0.00000 -0.16718 -0.24817 59 4PY 0.00000 0.28163 0.00000 0.28996 -0.13683 60 4PZ 0.34871 0.00000 0.35153 0.00000 0.00000 61 6 Br 1S 0.00000 -0.00022 0.00000 0.00088 -0.04942 62 2S 0.00000 -0.00539 0.00000 0.00604 -0.24981 63 3PX 0.00000 0.20801 0.00000 -0.18163 0.15331 64 3PY 0.00000 -0.30272 0.00000 0.31767 0.09544 65 3PZ 0.37051 0.00000 -0.37585 0.00000 0.00000 66 4PX 0.00000 0.18914 0.00000 -0.16718 0.24817 67 4PY 0.00000 -0.28163 0.00000 0.28996 0.13683 68 4PZ 0.34871 0.00000 -0.35153 0.00000 0.00000 69 7 Cl 1S -0.01657 -0.00737 0.00000 0.00000 -0.14260 70 2S -0.03645 -0.02403 0.00000 0.00000 -0.31663 71 3PX 0.00000 0.00000 0.07136 0.08036 0.00000 72 3PY 0.00000 0.00000 0.05719 0.02670 0.00000 73 3PZ 0.02162 0.02131 0.00000 0.00000 0.14411 74 4PX 0.00000 0.00000 0.06769 0.08709 0.00000 75 4PY 0.00000 0.00000 0.06810 0.03594 0.00000 76 4PZ 0.02618 0.02797 0.00000 0.00000 0.25939 77 8 Cl 1S 0.01657 -0.00737 0.00000 0.00000 -0.14260 78 2S 0.03645 -0.02403 0.00000 0.00000 -0.31663 79 3PX 0.00000 0.00000 -0.07136 0.08036 0.00000 80 3PY 0.00000 0.00000 -0.05719 0.02670 0.00000 81 3PZ 0.02162 -0.02131 0.00000 0.00000 -0.14411 82 4PX 0.00000 0.00000 -0.06769 0.08709 0.00000 83 4PY 0.00000 0.00000 -0.06810 0.03594 0.00000 84 4PZ 0.02618 -0.02797 0.00000 0.00000 -0.25939 36 37 38 39 40 (BU)--V (AU)--V (BU)--V (AG)--V (BG)--V Eigenvalues -- -0.05390 -0.03683 0.01239 0.01780 0.02068 1 1 Al 1S 0.04403 0.00000 -0.00931 -0.00084 0.00000 2 2S -0.17976 0.00000 -0.00123 0.01345 0.00000 3 2PX -0.01257 0.00000 0.01751 0.01508 0.00000 4 2PY 0.04546 0.00000 -0.13662 -0.12218 0.00000 5 2PZ 0.00000 -0.15321 0.00000 0.00000 -0.14310 6 3S 0.75549 0.00000 -0.34863 0.03090 0.00000 7 3PX 0.04720 0.00000 -0.06532 -0.05409 0.00000 8 3PY -0.17394 0.00000 0.50337 0.40668 0.00000 9 3PZ 0.00000 0.52177 0.00000 0.00000 0.50215 10 4S 0.35704 0.00000 0.39602 0.05840 0.00000 11 4PX 0.00087 0.00000 -0.14380 -0.14897 0.00000 12 4PY 0.03584 0.00000 0.68954 0.66996 0.00000 13 4PZ 0.00000 0.45970 0.00000 0.00000 0.64269 14 5D 0 0.00706 0.00000 0.05193 0.08272 0.00000 15 5D+1 0.00000 0.00740 0.00000 0.00000 0.00888 16 5D-1 0.00000 0.02824 0.00000 0.00000 0.07985 17 5D+2 -0.03005 0.00000 -0.03155 -0.04800 0.00000 18 5D-2 -0.00071 0.00000 0.01778 0.01533 0.00000 19 2 Al 1S -0.04403 0.00000 0.00931 -0.00084 0.00000 20 2S 0.17976 0.00000 0.00123 0.01345 0.00000 21 2PX -0.01257 0.00000 0.01751 -0.01508 0.00000 22 2PY 0.04546 0.00000 -0.13662 0.12218 0.00000 23 2PZ 0.00000 -0.15321 0.00000 0.00000 0.14310 24 3S -0.75549 0.00000 0.34863 0.03090 0.00000 25 3PX 0.04720 0.00000 -0.06532 0.05409 0.00000 26 3PY -0.17394 0.00000 0.50337 -0.40668 0.00000 27 3PZ 0.00000 0.52177 0.00000 0.00000 -0.50215 28 4S -0.35704 0.00000 -0.39602 0.05840 0.00000 29 4PX 0.00087 0.00000 -0.14380 0.14897 0.00000 30 4PY 0.03584 0.00000 0.68954 -0.66996 0.00000 31 4PZ 0.00000 0.45970 0.00000 0.00000 -0.64269 32 5D 0 -0.00706 0.00000 -0.05193 0.08272 0.00000 33 5D+1 0.00000 -0.00740 0.00000 0.00000 0.00888 34 5D-1 0.00000 -0.02824 0.00000 0.00000 0.07985 35 5D+2 0.03005 0.00000 0.03155 -0.04800 0.00000 36 5D-2 0.00071 0.00000 -0.01778 0.01533 0.00000 37 3 Cl 1S -0.07175 0.00000 -0.08833 -0.05742 0.00000 38 2S -0.15569 0.00000 -0.33269 -0.23729 0.00000 39 3PX -0.12407 0.00000 -0.08572 -0.09211 0.00000 40 3PY 0.06509 0.00000 -0.05082 -0.07500 0.00000 41 3PZ 0.00000 -0.12170 0.00000 0.00000 -0.11863 42 4PX -0.19044 0.00000 -0.20313 -0.18134 0.00000 43 4PY 0.10496 0.00000 -0.06993 -0.11085 0.00000 44 4PZ 0.00000 -0.19683 0.00000 0.00000 -0.20368 45 4 Cl 1S 0.07175 0.00000 0.08833 -0.05742 0.00000 46 2S 0.15569 0.00000 0.33269 -0.23729 0.00000 47 3PX -0.12407 0.00000 -0.08572 0.09211 0.00000 48 3PY 0.06509 0.00000 -0.05082 0.07500 0.00000 49 3PZ 0.00000 -0.12170 0.00000 0.00000 0.11863 50 4PX -0.19044 0.00000 -0.20313 0.18134 0.00000 51 4PY 0.10496 0.00000 -0.06993 0.11085 0.00000 52 4PZ 0.00000 -0.19683 0.00000 0.00000 0.20368 53 5 Br 1S 0.04365 0.00000 0.03524 -0.01952 0.00000 54 2S 0.20588 0.00000 0.22952 -0.13172 0.00000 55 3PX 0.14627 0.00000 0.09015 -0.09130 0.00000 56 3PY 0.08811 0.00000 -0.07513 0.09078 0.00000 57 3PZ 0.00000 -0.12730 0.00000 0.00000 0.12224 58 4PX 0.23245 0.00000 0.20744 -0.17672 0.00000 59 4PY 0.14237 0.00000 -0.12095 0.15403 0.00000 60 4PZ 0.00000 -0.20024 0.00000 0.00000 0.21077 61 6 Br 1S -0.04365 0.00000 -0.03524 -0.01952 0.00000 62 2S -0.20588 0.00000 -0.22952 -0.13172 0.00000 63 3PX 0.14627 0.00000 0.09015 0.09130 0.00000 64 3PY 0.08811 0.00000 -0.07513 -0.09078 0.00000 65 3PZ 0.00000 -0.12730 0.00000 0.00000 -0.12224 66 4PX 0.23245 0.00000 0.20744 0.17672 0.00000 67 4PY 0.14237 0.00000 -0.12095 -0.15403 0.00000 68 4PZ 0.00000 -0.20024 0.00000 0.00000 -0.21077 69 7 Cl 1S 0.00000 -0.13687 0.00000 0.11683 0.00000 70 2S 0.00000 -0.39462 0.00000 0.43725 0.00000 71 3PX -0.00771 0.00000 0.03473 0.00000 -0.00204 72 3PY -0.21532 0.00000 0.02252 0.00000 -0.19212 73 3PZ 0.00000 0.03649 0.00000 -0.16556 0.00000 74 4PX -0.00525 0.00000 0.05633 0.00000 0.00094 75 4PY -0.35731 0.00000 0.14247 0.00000 -0.35953 76 4PZ 0.00000 0.11104 0.00000 -0.29335 0.00000 77 8 Cl 1S 0.00000 0.13687 0.00000 0.11683 0.00000 78 2S 0.00000 0.39462 0.00000 0.43725 0.00000 79 3PX -0.00771 0.00000 0.03473 0.00000 0.00204 80 3PY -0.21532 0.00000 0.02252 0.00000 0.19212 81 3PZ 0.00000 0.03649 0.00000 0.16556 0.00000 82 4PX -0.00525 0.00000 0.05633 0.00000 -0.00094 83 4PY -0.35731 0.00000 0.14247 0.00000 0.35953 84 4PZ 0.00000 0.11104 0.00000 0.29335 0.00000 41 42 43 44 45 (BU)--V (AG)--V (AG)--V (BU)--V (BG)--V Eigenvalues -- 0.03162 0.05281 0.08767 0.13069 0.13257 1 1 Al 1S -0.00449 0.00204 -0.03816 -0.01559 0.00000 2 2S 0.00856 0.00755 0.01969 0.01508 0.00000 3 2PX -0.08834 -0.12629 0.00365 0.07108 0.00000 4 2PY -0.02859 -0.02314 0.01890 0.16829 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.17520 6 3S -0.12664 0.10680 -1.31379 -0.51007 0.00000 7 3PX 0.29915 0.46252 -0.04185 -0.37621 0.00000 8 3PY 0.10764 0.08649 -0.08910 -0.85219 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.90323 10 4S 0.10084 -0.18014 1.46238 0.15604 0.00000 11 4PX 0.74221 0.98060 0.19898 0.26227 0.00000 12 4PY 0.06624 0.04019 0.10766 1.08077 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 1.15129 14 5D 0 0.00828 0.00863 -0.00335 -0.01702 0.00000 15 5D+1 0.00000 0.00000 0.00000 0.00000 -0.00272 16 5D-1 0.00000 0.00000 0.00000 0.00000 0.05660 17 5D+2 0.00349 0.00626 -0.00584 0.01103 0.00000 18 5D-2 -0.10186 -0.10397 -0.02422 0.00759 0.00000 19 2 Al 1S 0.00449 0.00204 -0.03816 0.01559 0.00000 20 2S -0.00856 0.00755 0.01969 -0.01508 0.00000 21 2PX -0.08834 0.12629 -0.00365 0.07108 0.00000 22 2PY -0.02859 0.02314 -0.01890 0.16829 0.00000 23 2PZ 0.00000 0.00000 0.00000 0.00000 -0.17520 24 3S 0.12664 0.10680 -1.31379 0.51007 0.00000 25 3PX 0.29915 -0.46252 0.04185 -0.37621 0.00000 26 3PY 0.10764 -0.08649 0.08910 -0.85219 0.00000 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.90323 28 4S -0.10084 -0.18014 1.46238 -0.15604 0.00000 29 4PX 0.74221 -0.98060 -0.19898 0.26227 0.00000 30 4PY 0.06624 -0.04019 -0.10766 1.08077 0.00000 31 4PZ 0.00000 0.00000 0.00000 0.00000 -1.15129 32 5D 0 -0.00828 0.00863 -0.00335 0.01702 0.00000 33 5D+1 0.00000 0.00000 0.00000 0.00000 -0.00272 34 5D-1 0.00000 0.00000 0.00000 0.00000 0.05660 35 5D+2 -0.00349 0.00626 -0.00584 -0.01103 0.00000 36 5D-2 0.10186 -0.10397 -0.02422 -0.00759 0.00000 37 3 Cl 1S 0.08487 0.11702 -0.01762 -0.01526 0.00000 38 2S 0.31577 0.46957 -0.13364 -0.09602 0.00000 39 3PX 0.00892 0.02740 0.06452 0.03206 0.00000 40 3PY -0.10585 -0.09775 -0.02308 -0.01431 0.00000 41 3PZ 0.00000 0.00000 0.00000 0.00000 -0.02821 42 4PX 0.06964 0.12553 0.06117 0.02029 0.00000 43 4PY -0.18818 -0.21051 -0.05257 -0.07743 0.00000 44 4PZ 0.00000 0.00000 0.00000 0.00000 -0.09039 45 4 Cl 1S -0.08487 0.11702 -0.01762 0.01526 0.00000 46 2S -0.31577 0.46957 -0.13364 0.09602 0.00000 47 3PX 0.00892 -0.02740 -0.06452 0.03206 0.00000 48 3PY -0.10585 0.09775 0.02308 -0.01431 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.02821 50 4PX 0.06964 -0.12553 -0.06117 0.02029 0.00000 51 4PY -0.18818 0.21051 0.05257 -0.07743 0.00000 52 4PZ 0.00000 0.00000 0.00000 0.00000 0.09039 53 5 Br 1S 0.06221 -0.07008 -0.02994 0.00558 0.00000 54 2S 0.41702 -0.47191 -0.28071 0.15164 0.00000 55 3PX 0.02379 -0.05636 0.06773 -0.08727 0.00000 56 3PY 0.08870 -0.08265 0.00737 -0.03971 0.00000 57 3PZ 0.00000 0.00000 0.00000 0.00000 0.03892 58 4PX 0.13926 -0.18787 0.03609 -0.17268 0.00000 59 4PY 0.18751 -0.23041 0.01528 -0.18531 0.00000 60 4PZ 0.00000 0.00000 0.00000 0.00000 0.11350 61 6 Br 1S -0.06221 -0.07008 -0.02994 -0.00558 0.00000 62 2S -0.41702 -0.47191 -0.28071 -0.15164 0.00000 63 3PX 0.02379 0.05636 -0.06773 -0.08727 0.00000 64 3PY 0.08870 0.08265 -0.00737 -0.03971 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 -0.03892 66 4PX 0.13926 0.18787 -0.03609 -0.17268 0.00000 67 4PY 0.18751 0.23041 -0.01528 -0.18531 0.00000 68 4PZ 0.00000 0.00000 0.00000 0.00000 -0.11350 69 7 Cl 1S 0.00000 0.02968 -0.04590 0.00000 0.00000 70 2S 0.00000 0.10056 -0.32368 0.00000 0.00000 71 3PX -0.19001 0.00000 0.00000 0.00387 0.00242 72 3PY 0.01503 0.00000 0.00000 -0.05110 0.06108 73 3PZ 0.00000 -0.02134 -0.09095 0.00000 0.00000 74 4PX -0.27365 0.00000 0.00000 -0.02773 0.00036 75 4PY 0.04384 0.00000 0.00000 -0.11770 0.04393 76 4PZ 0.00000 -0.05538 0.00803 0.00000 0.00000 77 8 Cl 1S 0.00000 0.02968 -0.04590 0.00000 0.00000 78 2S 0.00000 0.10056 -0.32368 0.00000 0.00000 79 3PX -0.19001 0.00000 0.00000 0.00387 -0.00242 80 3PY 0.01503 0.00000 0.00000 -0.05110 -0.06108 81 3PZ 0.00000 0.02134 0.09095 0.00000 0.00000 82 4PX -0.27365 0.00000 0.00000 -0.02773 -0.00036 83 4PY 0.04384 0.00000 0.00000 -0.11770 -0.04393 84 4PZ 0.00000 0.05538 -0.00803 0.00000 0.00000 46 47 48 49 50 (AU)--V (BU)--V (AG)--V (AG)--V (BU)--V Eigenvalues -- 0.14598 0.16052 0.17807 0.19078 0.19645 1 1 Al 1S 0.00000 -0.00971 -0.00564 0.00142 -0.01840 2 2S 0.00000 0.00699 -0.00911 -0.01398 -0.12353 3 2PX 0.00000 -0.18590 -0.10332 0.15188 0.01673 4 2PY 0.00000 0.05749 -0.15367 -0.10685 -0.01747 5 2PZ 0.16765 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 -0.32850 -0.25312 -0.01292 -1.24262 7 3PX 0.00000 0.99916 0.58749 -0.85793 -0.08871 8 3PY 0.00000 -0.29047 0.87249 0.60950 0.22796 9 3PZ -0.88708 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 0.31306 0.20274 -0.02670 3.55071 11 4PX 0.00000 -0.74903 -0.82751 1.16752 0.04502 12 4PY 0.00000 0.26333 -0.85666 -0.62980 -2.27230 13 4PZ 1.01308 0.00000 0.00000 0.00000 0.00000 14 5D 0 0.00000 -0.02078 0.01009 0.03645 0.07339 15 5D+1 -0.00393 0.00000 0.00000 0.00000 0.00000 16 5D-1 -0.02871 0.00000 0.00000 0.00000 0.00000 17 5D+2 0.00000 0.03515 0.03222 -0.00112 0.12577 18 5D-2 0.00000 -0.08850 -0.02461 0.07458 0.00759 19 2 Al 1S 0.00000 0.00971 -0.00564 0.00142 0.01840 20 2S 0.00000 -0.00699 -0.00911 -0.01398 0.12353 21 2PX 0.00000 -0.18590 0.10332 -0.15188 0.01673 22 2PY 0.00000 0.05749 0.15367 0.10685 -0.01747 23 2PZ 0.16765 0.00000 0.00000 0.00000 0.00000 24 3S 0.00000 0.32850 -0.25312 -0.01292 1.24262 25 3PX 0.00000 0.99916 -0.58749 0.85793 -0.08871 26 3PY 0.00000 -0.29047 -0.87249 -0.60950 0.22796 27 3PZ -0.88708 0.00000 0.00000 0.00000 0.00000 28 4S 0.00000 -0.31306 0.20274 -0.02670 -3.55071 29 4PX 0.00000 -0.74903 0.82751 -1.16752 0.04502 30 4PY 0.00000 0.26333 0.85666 0.62980 -2.27230 31 4PZ 1.01308 0.00000 0.00000 0.00000 0.00000 32 5D 0 0.00000 0.02078 0.01009 0.03645 -0.07339 33 5D+1 0.00393 0.00000 0.00000 0.00000 0.00000 34 5D-1 0.02871 0.00000 0.00000 0.00000 0.00000 35 5D+2 0.00000 -0.03515 0.03222 -0.00112 -0.12577 36 5D-2 0.00000 0.08850 -0.02461 0.07458 -0.00759 37 3 Cl 1S 0.00000 0.00714 -0.03139 0.01330 -0.03524 38 2S 0.00000 -0.10686 -0.14199 0.25053 -0.16883 39 3PX 0.00000 0.11968 0.04006 -0.08950 0.05694 40 3PY 0.00000 -0.04503 0.03243 0.11018 0.10340 41 3PZ -0.03248 0.00000 0.00000 0.00000 0.00000 42 4PX 0.00000 0.26063 0.03758 -0.21725 0.00039 43 4PY 0.00000 -0.13387 0.06318 0.11866 0.26353 44 4PZ -0.06851 0.00000 0.00000 0.00000 0.00000 45 4 Cl 1S 0.00000 -0.00714 -0.03139 0.01330 0.03524 46 2S 0.00000 0.10686 -0.14199 0.25053 0.16883 47 3PX 0.00000 0.11968 -0.04006 0.08950 0.05694 48 3PY 0.00000 -0.04503 -0.03243 -0.11018 0.10340 49 3PZ -0.03248 0.00000 0.00000 0.00000 0.00000 50 4PX 0.00000 0.26063 -0.03758 0.21725 0.00039 51 4PY 0.00000 -0.13387 -0.06318 -0.11866 0.26353 52 4PZ -0.06851 0.00000 0.00000 0.00000 0.00000 53 5 Br 1S 0.00000 0.00678 0.00790 -0.02019 0.01901 54 2S 0.00000 -0.01349 0.19781 -0.19932 0.14459 55 3PX 0.00000 0.04777 -0.03778 0.06255 -0.08642 56 3PY 0.00000 0.00892 -0.12889 -0.01085 0.09076 57 3PZ -0.04825 0.00000 0.00000 0.00000 0.00000 58 4PX 0.00000 0.17039 -0.18634 0.07889 -0.01760 59 4PY 0.00000 0.07817 -0.11015 -0.04981 0.28498 60 4PZ -0.08344 0.00000 0.00000 0.00000 0.00000 61 6 Br 1S 0.00000 -0.00678 0.00790 -0.02019 -0.01901 62 2S 0.00000 0.01349 0.19781 -0.19932 -0.14459 63 3PX 0.00000 0.04777 0.03778 -0.06255 -0.08642 64 3PY 0.00000 0.00892 0.12889 0.01085 0.09076 65 3PZ -0.04825 0.00000 0.00000 0.00000 0.00000 66 4PX 0.00000 0.17039 0.18634 -0.07889 -0.01760 67 4PY 0.00000 0.07817 0.11015 0.04981 0.28498 68 4PZ -0.08344 0.00000 0.00000 0.00000 0.00000 69 7 Cl 1S -0.02702 0.00000 0.00994 0.00189 0.00000 70 2S -0.31166 0.00000 -0.26645 -0.16982 0.00000 71 3PX 0.00000 -0.02235 0.00000 0.00000 0.00979 72 3PY 0.00000 -0.01134 0.00000 0.00000 -0.13724 73 3PZ -0.12931 0.00000 -0.12655 -0.07509 0.00000 74 4PX 0.00000 0.07484 0.00000 0.00000 -0.00021 75 4PY 0.00000 -0.04521 0.00000 0.00000 -0.34113 76 4PZ -0.18030 0.00000 -0.08931 -0.04354 0.00000 77 8 Cl 1S 0.02702 0.00000 0.00994 0.00189 0.00000 78 2S 0.31166 0.00000 -0.26645 -0.16982 0.00000 79 3PX 0.00000 -0.02235 0.00000 0.00000 0.00979 80 3PY 0.00000 -0.01134 0.00000 0.00000 -0.13724 81 3PZ -0.12931 0.00000 0.12655 0.07509 0.00000 82 4PX 0.00000 0.07484 0.00000 0.00000 -0.00021 83 4PY 0.00000 -0.04521 0.00000 0.00000 -0.34113 84 4PZ -0.18030 0.00000 0.08931 0.04354 0.00000 51 52 53 54 55 (AG)--V (AU)--V (BU)--V (AG)--V (BG)--V Eigenvalues -- 0.33046 0.37299 0.37626 0.37666 0.38061 1 1 Al 1S -0.00112 0.00000 0.00214 -0.00099 0.00000 2 2S 0.00642 0.00000 0.02061 -0.01746 0.00000 3 2PX 0.00544 0.00000 -0.03392 0.03629 0.00000 4 2PY 0.03407 0.00000 -0.01148 0.00889 0.00000 5 2PZ 0.00000 0.00349 0.00000 0.00000 0.00269 6 3S -0.01616 0.00000 0.20083 -0.13815 0.00000 7 3PX -0.05516 0.00000 0.34099 -0.36618 0.00000 8 3PY -0.19161 0.00000 0.13114 -0.13261 0.00000 9 3PZ 0.00000 -0.01692 0.00000 0.00000 -0.01040 10 4S -0.12836 0.00000 0.08408 -0.19464 0.00000 11 4PX -0.02851 0.00000 0.16820 -0.02687 0.00000 12 4PY 0.03252 0.00000 0.13517 -0.12421 0.00000 13 4PZ 0.00000 -0.02777 0.00000 0.00000 -0.04294 14 5D 0 0.53621 0.00000 -0.24066 0.13335 0.00000 15 5D+1 0.00000 0.68334 0.00000 0.00000 0.61819 16 5D-1 0.00000 0.01532 0.00000 0.00000 -0.00343 17 5D+2 0.38710 0.00000 0.20939 -0.34469 0.00000 18 5D-2 -0.06865 0.00000 0.45375 -0.44259 0.00000 19 2 Al 1S -0.00112 0.00000 -0.00214 -0.00099 0.00000 20 2S 0.00642 0.00000 -0.02061 -0.01746 0.00000 21 2PX -0.00544 0.00000 -0.03392 -0.03629 0.00000 22 2PY -0.03407 0.00000 -0.01148 -0.00889 0.00000 23 2PZ 0.00000 0.00349 0.00000 0.00000 -0.00269 24 3S -0.01616 0.00000 -0.20083 -0.13815 0.00000 25 3PX 0.05516 0.00000 0.34099 0.36618 0.00000 26 3PY 0.19161 0.00000 0.13114 0.13261 0.00000 27 3PZ 0.00000 -0.01692 0.00000 0.00000 0.01040 28 4S -0.12836 0.00000 -0.08408 -0.19464 0.00000 29 4PX 0.02851 0.00000 0.16820 0.02687 0.00000 30 4PY -0.03252 0.00000 0.13517 0.12421 0.00000 31 4PZ 0.00000 -0.02777 0.00000 0.00000 0.04294 32 5D 0 0.53621 0.00000 0.24066 0.13335 0.00000 33 5D+1 0.00000 -0.68334 0.00000 0.00000 0.61819 34 5D-1 0.00000 -0.01532 0.00000 0.00000 -0.00343 35 5D+2 0.38710 0.00000 -0.20939 -0.34469 0.00000 36 5D-2 -0.06865 0.00000 -0.45375 -0.44259 0.00000 37 3 Cl 1S 0.01611 0.00000 0.03039 -0.01143 0.00000 38 2S 0.03145 0.00000 0.07753 -0.01871 0.00000 39 3PX 0.04494 0.00000 0.02526 -0.04675 0.00000 40 3PY 0.05987 0.00000 0.04522 -0.07621 0.00000 41 3PZ 0.00000 0.15517 0.00000 0.00000 0.16570 42 4PX 0.04949 0.00000 0.08789 -0.07688 0.00000 43 4PY 0.00245 0.00000 -0.06080 0.05037 0.00000 44 4PZ 0.00000 0.01371 0.00000 0.00000 -0.00256 45 4 Cl 1S 0.01611 0.00000 -0.03039 -0.01143 0.00000 46 2S 0.03145 0.00000 -0.07753 -0.01871 0.00000 47 3PX -0.04494 0.00000 0.02526 0.04675 0.00000 48 3PY -0.05987 0.00000 0.04522 0.07621 0.00000 49 3PZ 0.00000 0.15517 0.00000 0.00000 -0.16570 50 4PX -0.04949 0.00000 0.08789 0.07688 0.00000 51 4PY -0.00245 0.00000 -0.06080 -0.05037 0.00000 52 4PZ 0.00000 0.01371 0.00000 0.00000 0.00256 53 5 Br 1S 0.02313 0.00000 0.07402 0.06752 0.00000 54 2S 0.11158 0.00000 0.36469 0.32264 0.00000 55 3PX -0.00177 0.00000 -0.41244 -0.39581 0.00000 56 3PY -0.13489 0.00000 -0.24353 -0.25556 0.00000 57 3PZ 0.00000 -0.22038 0.00000 0.00000 0.23685 58 4PX 0.19112 0.00000 0.85018 0.82015 0.00000 59 4PY 0.13361 0.00000 0.48740 0.49541 0.00000 60 4PZ 0.00000 0.09461 0.00000 0.00000 -0.12408 61 6 Br 1S 0.02313 0.00000 -0.07402 0.06752 0.00000 62 2S 0.11158 0.00000 -0.36469 0.32264 0.00000 63 3PX 0.00177 0.00000 -0.41244 0.39581 0.00000 64 3PY 0.13489 0.00000 -0.24353 0.25556 0.00000 65 3PZ 0.00000 -0.22038 0.00000 0.00000 -0.23685 66 4PX -0.19112 0.00000 0.85018 -0.82015 0.00000 67 4PY -0.13361 0.00000 0.48740 -0.49541 0.00000 68 4PZ 0.00000 0.09461 0.00000 0.00000 0.12408 69 7 Cl 1S -0.00033 0.00795 0.00000 -0.04396 0.00000 70 2S 0.02454 0.02082 0.00000 -0.05422 0.00000 71 3PX 0.00000 0.00000 0.12611 0.00000 -0.29326 72 3PY 0.00000 0.00000 0.06992 0.00000 0.00583 73 3PZ -0.18594 0.00506 0.00000 0.03278 0.00000 74 4PX 0.00000 0.00000 -0.11091 0.00000 0.14226 75 4PY 0.00000 0.00000 0.03552 0.00000 0.00839 76 4PZ 0.05482 -0.01453 0.00000 0.10243 0.00000 77 8 Cl 1S -0.00033 -0.00795 0.00000 -0.04396 0.00000 78 2S 0.02454 -0.02082 0.00000 -0.05422 0.00000 79 3PX 0.00000 0.00000 0.12611 0.00000 0.29326 80 3PY 0.00000 0.00000 0.06992 0.00000 -0.00583 81 3PZ 0.18594 0.00506 0.00000 -0.03278 0.00000 82 4PX 0.00000 0.00000 -0.11091 0.00000 -0.14226 83 4PY 0.00000 0.00000 0.03552 0.00000 -0.00839 84 4PZ -0.05482 -0.01453 0.00000 -0.10243 0.00000 56 57 58 59 60 (BU)--V (BG)--V (AG)--V (BU)--V (AU)--V Eigenvalues -- 0.46930 0.47463 0.47871 0.48634 0.49371 1 1 Al 1S -0.00575 0.00000 -0.00526 -0.00758 0.00000 2 2S -0.05909 0.00000 0.00132 -0.01021 0.00000 3 2PX 0.00070 0.00000 -0.06199 -0.06068 0.00000 4 2PY -0.00167 0.00000 0.04310 0.04179 0.00000 5 2PZ 0.00000 0.02133 0.00000 0.00000 0.04035 6 3S -0.47747 0.00000 -0.21515 -0.36857 0.00000 7 3PX -0.00598 0.00000 0.48055 0.45316 0.00000 8 3PY 0.05857 0.00000 -0.33086 -0.30299 0.00000 9 3PZ 0.00000 -0.08854 0.00000 0.00000 -0.24727 10 4S 1.49047 0.00000 -0.15835 0.08537 0.00000 11 4PX -0.04809 0.00000 0.03800 0.11424 0.00000 12 4PY -0.83484 0.00000 -0.16606 -0.21359 0.00000 13 4PZ 0.00000 -0.29995 0.00000 0.00000 -0.05929 14 5D 0 -0.47310 0.00000 0.37436 0.41033 0.00000 15 5D+1 0.00000 0.06011 0.00000 0.00000 -0.07780 16 5D-1 0.00000 0.76648 0.00000 0.00000 0.75035 17 5D+2 -0.52969 0.00000 -0.47574 -0.43633 0.00000 18 5D-2 -0.02135 0.00000 0.46595 0.46103 0.00000 19 2 Al 1S 0.00575 0.00000 -0.00526 0.00758 0.00000 20 2S 0.05909 0.00000 0.00132 0.01021 0.00000 21 2PX 0.00070 0.00000 0.06199 -0.06068 0.00000 22 2PY -0.00167 0.00000 -0.04310 0.04179 0.00000 23 2PZ 0.00000 -0.02133 0.00000 0.00000 0.04035 24 3S 0.47747 0.00000 -0.21515 0.36857 0.00000 25 3PX -0.00598 0.00000 -0.48055 0.45316 0.00000 26 3PY 0.05857 0.00000 0.33086 -0.30299 0.00000 27 3PZ 0.00000 0.08854 0.00000 0.00000 -0.24727 28 4S -1.49047 0.00000 -0.15835 -0.08537 0.00000 29 4PX -0.04809 0.00000 -0.03800 0.11424 0.00000 30 4PY -0.83484 0.00000 0.16606 -0.21359 0.00000 31 4PZ 0.00000 0.29995 0.00000 0.00000 -0.05929 32 5D 0 0.47310 0.00000 0.37436 -0.41033 0.00000 33 5D+1 0.00000 0.06011 0.00000 0.00000 0.07780 34 5D-1 0.00000 0.76648 0.00000 0.00000 -0.75035 35 5D+2 0.52969 0.00000 -0.47574 0.43633 0.00000 36 5D-2 0.02135 0.00000 0.46595 -0.46103 0.00000 37 3 Cl 1S -0.02958 0.00000 0.16850 0.17226 0.00000 38 2S -0.10386 0.00000 0.39702 0.39616 0.00000 39 3PX 0.02147 0.00000 -0.16108 -0.18999 0.00000 40 3PY 0.03331 0.00000 0.12009 0.09817 0.00000 41 3PZ 0.00000 0.02212 0.00000 0.00000 -0.06449 42 4PX -0.05375 0.00000 0.73631 0.76016 0.00000 43 4PY -0.00034 0.00000 -0.40728 -0.39397 0.00000 44 4PZ 0.00000 -0.01813 0.00000 0.00000 0.01357 45 4 Cl 1S 0.02958 0.00000 0.16850 -0.17226 0.00000 46 2S 0.10386 0.00000 0.39702 -0.39616 0.00000 47 3PX 0.02147 0.00000 0.16108 -0.18999 0.00000 48 3PY 0.03331 0.00000 -0.12009 0.09817 0.00000 49 3PZ 0.00000 -0.02212 0.00000 0.00000 -0.06449 50 4PX -0.05375 0.00000 -0.73631 0.76016 0.00000 51 4PY -0.00034 0.00000 0.40728 -0.39397 0.00000 52 4PZ 0.00000 0.01813 0.00000 0.00000 0.01357 53 5 Br 1S 0.00943 0.00000 0.00506 0.00047 0.00000 54 2S 0.06624 0.00000 0.02842 0.01874 0.00000 55 3PX -0.09437 0.00000 -0.08355 0.10531 0.00000 56 3PY 0.17864 0.00000 0.08579 -0.01340 0.00000 57 3PZ 0.00000 -0.20416 0.00000 0.00000 -0.30186 58 4PX 0.12729 0.00000 0.07102 -0.10223 0.00000 59 4PY -0.13786 0.00000 -0.07056 0.00614 0.00000 60 4PZ 0.00000 0.21506 0.00000 0.00000 0.29274 61 6 Br 1S -0.00943 0.00000 0.00506 -0.00047 0.00000 62 2S -0.06624 0.00000 0.02842 -0.01874 0.00000 63 3PX -0.09437 0.00000 0.08355 0.10531 0.00000 64 3PY 0.17864 0.00000 -0.08579 -0.01340 0.00000 65 3PZ 0.00000 0.20416 0.00000 0.00000 -0.30186 66 4PX 0.12729 0.00000 -0.07102 -0.10223 0.00000 67 4PY -0.13786 0.00000 0.07056 0.00614 0.00000 68 4PZ 0.00000 -0.21506 0.00000 0.00000 0.29274 69 7 Cl 1S 0.00000 0.00000 -0.08200 0.00000 0.17468 70 2S 0.00000 0.00000 -0.13909 0.00000 0.22233 71 3PX -0.00775 0.01316 0.00000 0.09370 0.00000 72 3PY 0.12686 0.12270 0.00000 -0.07038 0.00000 73 3PZ 0.00000 0.00000 -0.04971 0.00000 0.02597 74 4PX 0.01624 -0.01768 0.00000 -0.10990 0.00000 75 4PY -0.27858 0.36401 0.00000 -0.12905 0.00000 76 4PZ 0.00000 0.00000 0.26490 0.00000 -0.41331 77 8 Cl 1S 0.00000 0.00000 -0.08200 0.00000 -0.17468 78 2S 0.00000 0.00000 -0.13909 0.00000 -0.22233 79 3PX -0.00775 -0.01316 0.00000 0.09370 0.00000 80 3PY 0.12686 -0.12270 0.00000 -0.07038 0.00000 81 3PZ 0.00000 0.00000 0.04971 0.00000 0.02597 82 4PX 0.01624 0.01768 0.00000 -0.10990 0.00000 83 4PY -0.27858 -0.36401 0.00000 -0.12905 0.00000 84 4PZ 0.00000 0.00000 -0.26490 0.00000 -0.41331 61 62 63 64 65 (BG)--V (AU)--V (AG)--V (BU)--V (BU)--V Eigenvalues -- 0.53332 0.53549 0.55607 0.57735 0.60690 1 1 Al 1S 0.00000 0.00000 0.00135 -0.00410 -0.00111 2 2S 0.00000 0.00000 0.01564 -0.05249 -0.01716 3 2PX 0.00000 0.00000 0.00524 0.01098 -0.03524 4 2PY 0.00000 0.00000 0.02329 -0.00309 -0.02545 5 2PZ -0.00242 -0.01627 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 0.12965 -0.39712 -0.15061 7 3PX 0.00000 0.00000 0.00866 -0.04794 0.04980 8 3PY 0.00000 0.00000 -0.11812 0.05817 0.04400 9 3PZ -0.00185 0.07381 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 -0.03584 1.27734 -0.27102 11 4PX 0.00000 0.00000 -0.20413 0.27665 0.01578 12 4PY 0.00000 0.00000 0.39810 -1.12066 0.16191 13 4PZ 0.40233 -0.24762 0.00000 0.00000 0.00000 14 5D 0 0.00000 0.00000 0.05186 -0.16978 -0.29331 15 5D+1 0.31973 -0.21730 0.00000 0.00000 0.00000 16 5D-1 -0.17581 -0.28332 0.00000 0.00000 0.00000 17 5D+2 0.00000 0.00000 -0.19076 -0.05505 0.28098 18 5D-2 0.00000 0.00000 0.04449 -0.10101 0.39407 19 2 Al 1S 0.00000 0.00000 0.00135 0.00410 0.00111 20 2S 0.00000 0.00000 0.01564 0.05249 0.01716 21 2PX 0.00000 0.00000 -0.00524 0.01098 -0.03524 22 2PY 0.00000 0.00000 -0.02329 -0.00309 -0.02545 23 2PZ 0.00242 -0.01627 0.00000 0.00000 0.00000 24 3S 0.00000 0.00000 0.12965 0.39712 0.15061 25 3PX 0.00000 0.00000 -0.00866 -0.04794 0.04980 26 3PY 0.00000 0.00000 0.11812 0.05817 0.04400 27 3PZ 0.00185 0.07381 0.00000 0.00000 0.00000 28 4S 0.00000 0.00000 -0.03584 -1.27734 0.27102 29 4PX 0.00000 0.00000 0.20413 0.27665 0.01578 30 4PY 0.00000 0.00000 -0.39810 -1.12066 0.16191 31 4PZ -0.40233 -0.24762 0.00000 0.00000 0.00000 32 5D 0 0.00000 0.00000 0.05186 0.16978 0.29331 33 5D+1 0.31973 0.21730 0.00000 0.00000 0.00000 34 5D-1 -0.17581 0.28332 0.00000 0.00000 0.00000 35 5D+2 0.00000 0.00000 -0.19076 0.05505 -0.28098 36 5D-2 0.00000 0.00000 0.04449 0.10101 -0.39407 37 3 Cl 1S 0.00000 0.00000 -0.01292 0.02049 0.01862 38 2S 0.00000 0.00000 -0.08776 0.06181 0.04730 39 3PX 0.00000 0.00000 0.00700 -0.01495 -0.04638 40 3PY 0.00000 0.00000 -0.14598 0.20017 -0.02479 41 3PZ -0.14096 0.12688 0.00000 0.00000 0.00000 42 4PX 0.00000 0.00000 0.01419 -0.00946 0.12123 43 4PY 0.00000 0.00000 0.05216 -0.08736 0.04241 44 4PZ 0.12973 -0.09135 0.00000 0.00000 0.00000 45 4 Cl 1S 0.00000 0.00000 -0.01292 -0.02049 -0.01862 46 2S 0.00000 0.00000 -0.08776 -0.06181 -0.04730 47 3PX 0.00000 0.00000 -0.00700 -0.01495 -0.04638 48 3PY 0.00000 0.00000 0.14598 0.20017 -0.02479 49 3PZ 0.14096 0.12688 0.00000 0.00000 0.00000 50 4PX 0.00000 0.00000 -0.01419 -0.00946 0.12123 51 4PY 0.00000 0.00000 -0.05216 -0.08736 0.04241 52 4PZ -0.12973 -0.09135 0.00000 0.00000 0.00000 53 5 Br 1S 0.00000 0.00000 0.00413 0.00989 0.02002 54 2S 0.00000 0.00000 0.01883 0.07489 0.07926 55 3PX 0.00000 0.00000 0.59956 0.42310 0.66651 56 3PY 0.00000 0.00000 -0.63573 -0.75068 0.37739 57 3PZ -0.78157 -0.79560 0.00000 0.00000 0.00000 58 4PX 0.00000 0.00000 -0.66021 -0.51550 -0.53800 59 4PY 0.00000 0.00000 0.79341 0.97592 -0.31887 60 4PZ 0.92774 0.93337 0.00000 0.00000 0.00000 61 6 Br 1S 0.00000 0.00000 0.00413 -0.00989 -0.02002 62 2S 0.00000 0.00000 0.01883 -0.07489 -0.07926 63 3PX 0.00000 0.00000 -0.59956 0.42310 0.66651 64 3PY 0.00000 0.00000 0.63573 -0.75068 0.37739 65 3PZ 0.78157 -0.79560 0.00000 0.00000 0.00000 66 4PX 0.00000 0.00000 0.66021 -0.51550 -0.53800 67 4PY 0.00000 0.00000 -0.79341 0.97592 -0.31887 68 4PZ -0.92774 0.93337 0.00000 0.00000 0.00000 69 7 Cl 1S 0.00000 -0.02964 0.00715 0.00000 0.00000 70 2S 0.00000 0.05265 0.14638 0.00000 0.00000 71 3PX 0.13462 0.00000 0.00000 0.02255 -0.05299 72 3PY -0.07421 0.00000 0.00000 -0.02851 0.00388 73 3PZ 0.00000 0.12717 0.07207 0.00000 0.00000 74 4PX -0.15915 0.00000 0.00000 -0.09119 0.08199 75 4PY -0.10613 0.00000 0.00000 -0.09411 0.19115 76 4PZ 0.00000 0.02166 -0.04678 0.00000 0.00000 77 8 Cl 1S 0.00000 0.02964 0.00715 0.00000 0.00000 78 2S 0.00000 -0.05265 0.14638 0.00000 0.00000 79 3PX -0.13462 0.00000 0.00000 0.02255 -0.05299 80 3PY 0.07421 0.00000 0.00000 -0.02851 0.00388 81 3PZ 0.00000 0.12717 -0.07207 0.00000 0.00000 82 4PX 0.15915 0.00000 0.00000 -0.09119 0.08199 83 4PY 0.10613 0.00000 0.00000 -0.09411 0.19115 84 4PZ 0.00000 0.02166 0.04678 0.00000 0.00000 66 67 68 69 70 (AG)--V (BG)--V (AG)--V (AU)--V (BU)--V Eigenvalues -- 0.60827 0.68676 0.69379 0.69684 0.72752 1 1 Al 1S 0.00509 0.00000 0.01105 0.00000 0.00177 2 2S 0.02511 0.00000 -0.00471 0.00000 0.01516 3 2PX 0.02907 0.00000 -0.00596 0.00000 -0.00818 4 2PY 0.02692 0.00000 0.03433 0.00000 0.01189 5 2PZ 0.00000 0.00252 0.00000 0.01211 0.00000 6 3S 0.36095 0.00000 0.45542 0.00000 0.17750 7 3PX -0.05603 0.00000 -0.06513 0.00000 -0.12855 8 3PY -0.09384 0.00000 -0.36485 0.00000 0.03098 9 3PZ 0.00000 -0.04821 0.00000 -0.18192 0.00000 10 4S 0.03235 0.00000 -0.09392 0.00000 0.20095 11 4PX -0.05296 0.00000 0.01587 0.00000 -0.08258 12 4PY -0.19629 0.00000 -0.06071 0.00000 -0.09586 13 4PZ 0.00000 0.20947 0.00000 -0.05144 0.00000 14 5D 0 0.15909 0.00000 -0.20974 0.00000 0.13752 15 5D+1 0.00000 -0.29072 0.00000 0.13526 0.00000 16 5D-1 0.00000 0.00090 0.00000 -0.06954 0.00000 17 5D+2 -0.29001 0.00000 -0.05167 0.00000 -0.15125 18 5D-2 -0.38749 0.00000 0.16526 0.00000 0.24896 19 2 Al 1S 0.00509 0.00000 0.01105 0.00000 -0.00177 20 2S 0.02511 0.00000 -0.00471 0.00000 -0.01516 21 2PX -0.02907 0.00000 0.00596 0.00000 -0.00818 22 2PY -0.02692 0.00000 -0.03433 0.00000 0.01189 23 2PZ 0.00000 -0.00252 0.00000 0.01211 0.00000 24 3S 0.36095 0.00000 0.45542 0.00000 -0.17750 25 3PX 0.05603 0.00000 0.06513 0.00000 -0.12855 26 3PY 0.09384 0.00000 0.36485 0.00000 0.03098 27 3PZ 0.00000 0.04821 0.00000 -0.18192 0.00000 28 4S 0.03235 0.00000 -0.09392 0.00000 -0.20095 29 4PX 0.05296 0.00000 -0.01587 0.00000 -0.08258 30 4PY 0.19629 0.00000 0.06071 0.00000 -0.09586 31 4PZ 0.00000 -0.20947 0.00000 -0.05144 0.00000 32 5D 0 0.15909 0.00000 -0.20974 0.00000 -0.13752 33 5D+1 0.00000 -0.29072 0.00000 -0.13526 0.00000 34 5D-1 0.00000 0.00090 0.00000 0.06954 0.00000 35 5D+2 -0.29001 0.00000 -0.05167 0.00000 0.15125 36 5D-2 -0.38749 0.00000 0.16526 0.00000 -0.24896 37 3 Cl 1S -0.02340 0.00000 0.00232 0.00000 -0.02414 38 2S -0.04663 0.00000 0.01546 0.00000 -0.03905 39 3PX 0.12996 0.00000 0.01641 0.00000 0.70699 40 3PY 0.00316 0.00000 -0.33850 0.00000 -0.12769 41 3PZ 0.00000 0.27212 0.00000 -0.67665 0.00000 42 4PX -0.23398 0.00000 -0.01199 0.00000 -0.70000 43 4PY 0.01822 0.00000 0.40111 0.00000 0.14012 44 4PZ 0.00000 -0.34623 0.00000 0.74101 0.00000 45 4 Cl 1S -0.02340 0.00000 0.00232 0.00000 0.02414 46 2S -0.04663 0.00000 0.01546 0.00000 0.03905 47 3PX -0.12996 0.00000 -0.01641 0.00000 0.70699 48 3PY -0.00316 0.00000 0.33850 0.00000 -0.12769 49 3PZ 0.00000 -0.27212 0.00000 -0.67665 0.00000 50 4PX 0.23398 0.00000 0.01199 0.00000 -0.70000 51 4PY -0.01822 0.00000 -0.40111 0.00000 0.14012 52 4PZ 0.00000 0.34623 0.00000 0.74101 0.00000 53 5 Br 1S 0.02159 0.00000 -0.00331 0.00000 0.00287 54 2S 0.11412 0.00000 0.00287 0.00000 -0.00207 55 3PX 0.52468 0.00000 -0.16961 0.00000 0.05433 56 3PY 0.50954 0.00000 -0.14362 0.00000 -0.08866 57 3PZ 0.00000 -0.31000 0.00000 -0.04281 0.00000 58 4PX -0.40203 0.00000 0.14102 0.00000 -0.00891 59 4PY -0.49461 0.00000 0.11013 0.00000 0.07900 60 4PZ 0.00000 0.34768 0.00000 0.06368 0.00000 61 6 Br 1S 0.02159 0.00000 -0.00331 0.00000 -0.00287 62 2S 0.11412 0.00000 0.00287 0.00000 0.00207 63 3PX -0.52468 0.00000 0.16961 0.00000 0.05433 64 3PY -0.50954 0.00000 0.14362 0.00000 -0.08866 65 3PZ 0.00000 0.31000 0.00000 -0.04281 0.00000 66 4PX 0.40203 0.00000 -0.14102 0.00000 -0.00891 67 4PY 0.49461 0.00000 -0.11013 0.00000 0.07900 68 4PZ 0.00000 -0.34768 0.00000 0.06368 0.00000 69 7 Cl 1S -0.08992 0.00000 -0.08683 0.04056 0.00000 70 2S -0.20253 0.00000 -0.12339 0.05679 0.00000 71 3PX 0.00000 -0.69418 0.00000 0.00000 -0.40063 72 3PY 0.00000 -0.18107 0.00000 0.00000 0.02378 73 3PZ -0.25702 0.00000 -0.72290 0.50387 0.00000 74 4PX 0.00000 0.76624 0.00000 0.00000 0.49398 75 4PY 0.00000 0.16059 0.00000 0.00000 -0.14398 76 4PZ 0.47227 0.00000 0.96344 -0.57139 0.00000 77 8 Cl 1S -0.08992 0.00000 -0.08683 -0.04056 0.00000 78 2S -0.20253 0.00000 -0.12339 -0.05679 0.00000 79 3PX 0.00000 0.69418 0.00000 0.00000 -0.40063 80 3PY 0.00000 0.18107 0.00000 0.00000 0.02378 81 3PZ 0.25702 0.00000 0.72290 0.50387 0.00000 82 4PX 0.00000 -0.76624 0.00000 0.00000 0.49398 83 4PY 0.00000 -0.16059 0.00000 0.00000 -0.14398 84 4PZ -0.47227 0.00000 -0.96344 -0.57139 0.00000 71 72 73 74 75 (BG)--V (AG)--V (BU)--V (BU)--V (AG)--V Eigenvalues -- 0.73662 0.74120 0.78060 0.79668 0.79693 1 1 Al 1S 0.00000 -0.00239 0.00466 0.00027 -0.00588 2 2S 0.00000 -0.02023 0.01407 -0.00202 0.01101 3 2PX 0.00000 0.01832 -0.00831 0.02819 -0.00141 4 2PY 0.00000 -0.00945 -0.01004 -0.00557 -0.02265 5 2PZ -0.00833 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 -0.21551 0.25854 -0.01511 -0.16900 7 3PX 0.00000 0.13935 0.01974 0.05089 -0.09460 8 3PY 0.00000 -0.01882 -0.09386 -0.05751 0.32524 9 3PZ 0.11542 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 0.01353 -0.64781 -0.25850 0.13229 11 4PX 0.00000 -0.22242 0.22626 -0.41062 0.01837 12 4PY 0.00000 -0.18805 0.84044 0.30803 -0.57289 13 4PZ -0.11699 0.00000 0.00000 0.00000 0.00000 14 5D 0 0.00000 -0.04286 0.13088 -0.00484 0.22275 15 5D+1 -0.00884 0.00000 0.00000 0.00000 0.00000 16 5D-1 -0.05679 0.00000 0.00000 0.00000 0.00000 17 5D+2 0.00000 0.14948 0.05260 0.06826 0.05343 18 5D-2 0.00000 -0.16590 -0.08346 0.04388 0.12500 19 2 Al 1S 0.00000 -0.00239 -0.00466 -0.00027 -0.00588 20 2S 0.00000 -0.02023 -0.01407 0.00202 0.01101 21 2PX 0.00000 -0.01832 -0.00831 0.02819 0.00141 22 2PY 0.00000 0.00945 -0.01004 -0.00557 0.02265 23 2PZ 0.00833 0.00000 0.00000 0.00000 0.00000 24 3S 0.00000 -0.21551 -0.25854 0.01511 -0.16900 25 3PX 0.00000 -0.13935 0.01974 0.05089 0.09460 26 3PY 0.00000 0.01882 -0.09386 -0.05751 -0.32524 27 3PZ -0.11542 0.00000 0.00000 0.00000 0.00000 28 4S 0.00000 0.01353 0.64781 0.25850 0.13229 29 4PX 0.00000 0.22242 0.22626 -0.41062 -0.01837 30 4PY 0.00000 0.18805 0.84044 0.30803 0.57289 31 4PZ 0.11699 0.00000 0.00000 0.00000 0.00000 32 5D 0 0.00000 -0.04286 -0.13088 0.00484 0.22275 33 5D+1 -0.00884 0.00000 0.00000 0.00000 0.00000 34 5D-1 -0.05679 0.00000 0.00000 0.00000 0.00000 35 5D+2 0.00000 0.14948 -0.05260 -0.06826 0.05343 36 5D-2 0.00000 -0.16590 0.08346 -0.04388 0.12500 37 3 Cl 1S 0.00000 0.00959 0.00660 -0.02259 -0.00315 38 2S 0.00000 -0.03036 0.02191 -0.12857 0.06030 39 3PX 0.00000 -0.83315 0.25816 -0.35059 0.09383 40 3PY 0.00000 -0.10294 0.65355 0.34301 -0.75829 41 3PZ -0.67919 0.00000 0.00000 0.00000 0.00000 42 4PX 0.00000 0.88616 -0.32091 0.39799 -0.05288 43 4PY 0.00000 0.14891 -0.79631 -0.36063 0.88715 44 4PZ 0.71873 0.00000 0.00000 0.00000 0.00000 45 4 Cl 1S 0.00000 0.00959 -0.00660 0.02259 -0.00315 46 2S 0.00000 -0.03036 -0.02191 0.12857 0.06030 47 3PX 0.00000 0.83315 0.25816 -0.35059 -0.09383 48 3PY 0.00000 0.10294 0.65355 0.34301 0.75829 49 3PZ 0.67919 0.00000 0.00000 0.00000 0.00000 50 4PX 0.00000 -0.88616 -0.32091 0.39799 0.05288 51 4PY 0.00000 -0.14891 -0.79631 -0.36063 -0.88715 52 4PZ -0.71873 0.00000 0.00000 0.00000 0.00000 53 5 Br 1S 0.00000 0.01584 0.01875 -0.01546 0.00615 54 2S 0.00000 0.11457 0.14721 -0.12562 0.06397 55 3PX 0.00000 0.13703 0.04348 -0.14821 -0.03241 56 3PY 0.00000 0.09125 0.20153 0.00052 0.23911 57 3PZ 0.03388 0.00000 0.00000 0.00000 0.00000 58 4PX 0.00000 -0.08738 -0.00997 0.18387 0.07335 59 4PY 0.00000 -0.13559 -0.29213 -0.07734 -0.34644 60 4PZ -0.05539 0.00000 0.00000 0.00000 0.00000 61 6 Br 1S 0.00000 0.01584 -0.01875 0.01546 0.00615 62 2S 0.00000 0.11457 -0.14721 0.12562 0.06397 63 3PX 0.00000 -0.13703 0.04348 -0.14821 0.03241 64 3PY 0.00000 -0.09125 0.20153 0.00052 -0.23911 65 3PZ -0.03388 0.00000 0.00000 0.00000 0.00000 66 4PX 0.00000 0.08738 -0.00997 0.18387 -0.07335 67 4PY 0.00000 0.13559 -0.29213 -0.07734 0.34644 68 4PZ 0.05539 0.00000 0.00000 0.00000 0.00000 69 7 Cl 1S 0.00000 0.00235 0.00000 0.00000 -0.02830 70 2S 0.00000 -0.05744 0.00000 0.00000 -0.23901 71 3PX -0.37236 0.00000 0.24174 -0.71719 0.00000 72 3PY 0.38304 0.00000 0.40774 0.10564 0.00000 73 3PZ 0.00000 -0.02819 0.00000 0.00000 0.29854 74 4PX 0.40378 0.00000 -0.33893 0.90119 0.00000 75 4PY -0.45704 0.00000 -0.42597 -0.06657 0.00000 76 4PZ 0.00000 0.00168 0.00000 0.00000 -0.32494 77 8 Cl 1S 0.00000 0.00235 0.00000 0.00000 -0.02830 78 2S 0.00000 -0.05744 0.00000 0.00000 -0.23901 79 3PX 0.37236 0.00000 0.24174 -0.71719 0.00000 80 3PY -0.38304 0.00000 0.40774 0.10564 0.00000 81 3PZ 0.00000 0.02819 0.00000 0.00000 -0.29854 82 4PX -0.40378 0.00000 -0.33893 0.90119 0.00000 83 4PY 0.45704 0.00000 -0.42597 -0.06657 0.00000 84 4PZ 0.00000 -0.00168 0.00000 0.00000 0.32494 76 77 78 79 80 (AU)--V (BG)--V (BU)--V (AG)--V (BU)--V Eigenvalues -- 0.83136 0.83878 0.92747 8.42365 8.43971 1 1 Al 1S 0.00000 0.00000 -0.00086 0.00154 -0.00496 2 2S 0.00000 0.00000 -0.12459 -0.01530 0.05581 3 2PX 0.00000 0.00000 0.00413 -0.01445 -0.02852 4 2PY 0.00000 0.00000 0.00820 0.04201 0.00530 5 2PZ -0.02489 0.03780 0.00000 0.00000 0.00000 6 3S 0.00000 0.00000 -0.52435 -0.02957 -0.01410 7 3PX 0.00000 0.00000 -0.03964 0.25346 0.40045 8 3PY 0.00000 0.00000 -0.15163 -0.44587 -0.15875 9 3PZ 0.32594 -0.35708 0.00000 0.00000 0.00000 10 4S 0.00000 0.00000 3.04709 -0.37177 -1.52485 11 4PX 0.00000 0.00000 -0.03297 0.86771 0.60447 12 4PY 0.00000 0.00000 -1.97628 -0.49860 0.17385 13 4PZ -0.57315 -0.81055 0.00000 0.00000 0.00000 14 5D 0 0.00000 0.00000 0.17890 0.15610 0.11166 15 5D+1 0.05945 0.04756 0.00000 0.00000 0.00000 16 5D-1 -0.13636 0.22469 0.00000 0.00000 0.00000 17 5D+2 0.00000 0.00000 -0.00028 -0.20878 -0.08282 18 5D-2 0.00000 0.00000 0.02796 0.14916 0.17204 19 2 Al 1S 0.00000 0.00000 0.00086 0.00154 0.00496 20 2S 0.00000 0.00000 0.12459 -0.01530 -0.05581 21 2PX 0.00000 0.00000 0.00413 0.01445 -0.02852 22 2PY 0.00000 0.00000 0.00820 -0.04201 0.00530 23 2PZ -0.02489 -0.03780 0.00000 0.00000 0.00000 24 3S 0.00000 0.00000 0.52435 -0.02957 0.01410 25 3PX 0.00000 0.00000 -0.03964 -0.25346 0.40045 26 3PY 0.00000 0.00000 -0.15163 0.44587 -0.15875 27 3PZ 0.32594 0.35708 0.00000 0.00000 0.00000 28 4S 0.00000 0.00000 -3.04709 -0.37177 1.52485 29 4PX 0.00000 0.00000 -0.03297 -0.86771 0.60447 30 4PY 0.00000 0.00000 -1.97628 0.49860 0.17385 31 4PZ -0.57315 0.81055 0.00000 0.00000 0.00000 32 5D 0 0.00000 0.00000 -0.17890 0.15610 -0.11166 33 5D+1 -0.05945 0.04756 0.00000 0.00000 0.00000 34 5D-1 0.13636 0.22469 0.00000 0.00000 0.00000 35 5D+2 0.00000 0.00000 0.00028 -0.20878 0.08282 36 5D-2 0.00000 0.00000 -0.02796 0.14916 -0.17204 37 3 Cl 1S 0.00000 0.00000 -0.05065 -1.43301 -1.59515 38 2S 0.00000 0.00000 -0.12896 2.33679 2.56009 39 3PX 0.00000 0.00000 -0.14535 -0.13433 -0.13804 40 3PY 0.00000 0.00000 -0.40085 0.03990 0.12406 41 3PZ -0.48616 -0.40082 0.00000 0.00000 0.00000 42 4PX 0.00000 0.00000 0.20138 0.58429 0.60585 43 4PY 0.00000 0.00000 0.68983 -0.22125 -0.46112 44 4PZ 0.61254 0.58563 0.00000 0.00000 0.00000 45 4 Cl 1S 0.00000 0.00000 0.05065 -1.43301 1.59515 46 2S 0.00000 0.00000 0.12896 2.33679 -2.56009 47 3PX 0.00000 0.00000 -0.14535 0.13433 -0.13804 48 3PY 0.00000 0.00000 -0.40085 -0.03990 0.12406 49 3PZ -0.48616 0.40082 0.00000 0.00000 0.00000 50 4PX 0.00000 0.00000 0.20138 -0.58429 0.60585 51 4PY 0.00000 0.00000 0.68983 0.22125 -0.46112 52 4PZ 0.61254 -0.58563 0.00000 0.00000 0.00000 53 5 Br 1S 0.00000 0.00000 0.01415 -0.04578 -0.01626 54 2S 0.00000 0.00000 0.09374 -0.08863 0.01350 55 3PX 0.00000 0.00000 0.09456 -0.06791 0.06117 56 3PY 0.00000 0.00000 -0.16986 0.06984 -0.04036 57 3PZ -0.22592 0.16173 0.00000 0.00000 0.00000 58 4PX 0.00000 0.00000 -0.16229 0.19291 -0.13943 59 4PY 0.00000 0.00000 0.47248 -0.23495 0.10139 60 4PZ 0.35295 -0.35120 0.00000 0.00000 0.00000 61 6 Br 1S 0.00000 0.00000 -0.01415 -0.04578 0.01626 62 2S 0.00000 0.00000 -0.09374 -0.08863 -0.01350 63 3PX 0.00000 0.00000 0.09456 0.06791 0.06117 64 3PY 0.00000 0.00000 -0.16986 -0.06984 -0.04036 65 3PZ -0.22592 -0.16173 0.00000 0.00000 0.00000 66 4PX 0.00000 0.00000 -0.16229 -0.19291 -0.13943 67 4PY 0.00000 0.00000 0.47248 0.23495 0.10139 68 4PZ 0.35295 0.35120 0.00000 0.00000 0.00000 69 7 Cl 1S -0.02746 0.00000 0.00000 0.69483 0.00000 70 2S 0.17406 0.00000 0.00000 -1.08094 0.00000 71 3PX 0.00000 -0.03134 -0.01617 0.00000 0.10493 72 3PY 0.00000 -0.80653 0.82061 0.00000 -0.11235 73 3PZ -0.73367 0.00000 0.00000 -0.12137 0.00000 74 4PX 0.00000 0.02825 0.03863 0.00000 -0.32348 75 4PY 0.00000 1.35020 -1.51559 0.00000 0.36596 76 4PZ 1.00820 0.00000 0.00000 0.41218 0.00000 77 8 Cl 1S 0.02746 0.00000 0.00000 0.69483 0.00000 78 2S -0.17406 0.00000 0.00000 -1.08094 0.00000 79 3PX 0.00000 0.03134 -0.01617 0.00000 0.10493 80 3PY 0.00000 0.80653 0.82061 0.00000 -0.11235 81 3PZ -0.73367 0.00000 0.00000 0.12137 0.00000 82 4PX 0.00000 -0.02825 0.03863 0.00000 -0.32348 83 4PY 0.00000 -1.35020 -1.51559 0.00000 0.36596 84 4PZ 1.00820 0.00000 0.00000 -0.41218 0.00000 81 82 83 84 (AU)--V (AG)--V (BU)--V (AG)--V Eigenvalues -- 8.55803 11.11868 19.12338 19.36664 1 1 Al 1S 0.00000 -0.01411 0.00172 -0.00217 2 2S 0.00000 0.09116 -0.02965 0.01867 3 2PX 0.00000 -0.00959 -0.01044 0.00730 4 2PY 0.00000 -0.05260 -0.00389 0.00174 5 2PZ 0.04009 0.00000 0.00000 0.00000 6 3S 0.00000 -0.24277 -0.03684 -0.02553 7 3PX 0.00000 0.15250 0.11111 -0.09162 8 3PY 0.00000 0.38301 0.06300 -0.03501 9 3PZ -0.37230 0.00000 0.00000 0.00000 10 4S 0.00000 -1.27046 0.66203 -0.33799 11 4PX 0.00000 0.50607 0.21471 -0.43646 12 4PY 0.00000 0.47736 -0.08908 -0.05213 13 4PZ -0.53304 0.00000 0.00000 0.00000 14 5D 0 0.00000 -0.01766 -0.04373 0.03675 15 5D+1 0.00358 0.00000 0.00000 0.00000 16 5D-1 0.38475 0.00000 0.00000 0.00000 17 5D+2 0.00000 0.16462 0.02601 -0.01483 18 5D-2 0.00000 0.08375 0.05832 -0.07164 19 2 Al 1S 0.00000 -0.01411 -0.00172 -0.00217 20 2S 0.00000 0.09116 0.02965 0.01867 21 2PX 0.00000 0.00959 -0.01044 -0.00730 22 2PY 0.00000 0.05260 -0.00389 -0.00174 23 2PZ 0.04009 0.00000 0.00000 0.00000 24 3S 0.00000 -0.24277 0.03684 -0.02553 25 3PX 0.00000 -0.15250 0.11111 0.09162 26 3PY 0.00000 -0.38301 0.06300 0.03501 27 3PZ -0.37230 0.00000 0.00000 0.00000 28 4S 0.00000 -1.27046 -0.66203 -0.33799 29 4PX 0.00000 -0.50607 0.21471 0.43646 30 4PY 0.00000 -0.47736 -0.08908 0.05213 31 4PZ -0.53304 0.00000 0.00000 0.00000 32 5D 0 0.00000 -0.01766 0.04373 0.03675 33 5D+1 -0.00358 0.00000 0.00000 0.00000 34 5D-1 -0.38475 0.00000 0.00000 0.00000 35 5D+2 0.00000 0.16462 -0.02601 -0.01483 36 5D-2 0.00000 0.08375 -0.05832 -0.07164 37 3 Cl 1S 0.00000 -0.79049 0.04569 0.06330 38 2S 0.00000 1.36151 -0.07724 -0.16641 39 3PX 0.00000 -0.06162 0.02580 -0.01783 40 3PY 0.00000 0.12502 0.00836 -0.01583 41 3PZ -0.05745 0.00000 0.00000 0.00000 42 4PX 0.00000 0.23467 -0.06435 0.02715 43 4PY 0.00000 -0.39481 -0.01656 0.05762 44 4PZ 0.17314 0.00000 0.00000 0.00000 45 4 Cl 1S 0.00000 -0.79049 -0.04569 0.06330 46 2S 0.00000 1.36151 0.07724 -0.16641 47 3PX 0.00000 0.06162 0.02580 0.01783 48 3PY 0.00000 -0.12502 0.00836 0.01583 49 3PZ -0.05745 0.00000 0.00000 0.00000 50 4PX 0.00000 -0.23467 -0.06435 -0.02715 51 4PY 0.00000 0.39481 -0.01656 -0.05762 52 4PZ 0.17314 0.00000 0.00000 0.00000 53 5 Br 1S 0.00000 0.02927 -1.03320 -1.03455 54 2S 0.00000 -0.06751 1.20914 1.25324 55 3PX 0.00000 -0.01872 -0.04046 -0.03871 56 3PY 0.00000 -0.06074 -0.04294 -0.03525 57 3PZ -0.05734 0.00000 0.00000 0.00000 58 4PX 0.00000 -0.00184 0.22295 0.21452 59 4PY 0.00000 0.14552 0.18831 0.16859 60 4PZ 0.18723 0.00000 0.00000 0.00000 61 6 Br 1S 0.00000 0.02927 1.03320 -1.03455 62 2S 0.00000 -0.06751 -1.20914 1.25324 63 3PX 0.00000 0.01872 -0.04046 0.03871 64 3PY 0.00000 0.06074 -0.04294 0.03525 65 3PZ -0.05734 0.00000 0.00000 0.00000 66 4PX 0.00000 0.00184 0.22295 -0.21452 67 4PY 0.00000 -0.14552 0.18831 -0.16859 68 4PZ 0.18723 0.00000 0.00000 0.00000 69 7 Cl 1S -1.61767 -1.60558 0.00000 -0.12593 70 2S 2.36749 2.81637 0.00000 0.24608 71 3PX 0.00000 0.00000 0.03902 0.00000 72 3PY 0.00000 0.00000 0.04930 0.00000 73 3PZ 0.17455 0.20365 0.00000 0.00885 74 4PX 0.00000 0.00000 -0.11568 0.00000 75 4PY 0.00000 0.00000 -0.15681 0.00000 76 4PZ -0.52231 -0.78614 0.00000 -0.04126 77 8 Cl 1S 1.61767 -1.60558 0.00000 -0.12593 78 2S -2.36749 2.81637 0.00000 0.24608 79 3PX 0.00000 0.00000 0.03902 0.00000 80 3PY 0.00000 0.00000 0.04930 0.00000 81 3PZ 0.17455 -0.20365 0.00000 -0.00885 82 4PX 0.00000 0.00000 -0.11568 0.00000 83 4PY 0.00000 0.00000 -0.15681 0.00000 84 4PZ -0.52231 0.78614 0.00000 0.04126 Density Matrix: 1 2 3 4 5 1 1 Al 1S 2.13104 2 2S -0.53745 2.20369 3 2PX -0.00028 0.00098 2.01117 4 2PY -0.00163 0.00650 0.00004 1.99964 5 2PZ 0.00000 0.00000 0.00000 0.00000 1.99240 6 3S 0.02978 -0.18355 -0.00425 -0.02325 0.00000 7 3PX 0.00198 -0.00675 -0.04041 -0.00151 0.00000 8 3PY 0.00433 -0.01611 -0.00142 -0.00882 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00886 10 4S 0.00184 -0.00242 -0.00240 0.01292 0.00000 11 4PX 0.00004 0.00164 -0.00002 0.00084 0.00000 12 4PY -0.00023 0.00369 0.00136 -0.02222 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.02066 14 5D 0 -0.00264 0.01354 -0.00057 0.00744 0.00000 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00011 16 5D-1 0.00000 0.00000 0.00000 0.00000 0.00405 17 5D+2 0.00201 -0.00981 0.00106 -0.00657 0.00000 18 5D-2 0.00043 -0.00107 -0.01615 0.00005 0.00000 19 2 Al 1S -0.00012 0.00028 -0.00002 -0.00010 0.00000 20 2S 0.00028 -0.00047 0.00008 0.00029 0.00000 21 2PX 0.00002 -0.00008 0.00040 -0.00003 0.00000 22 2PY 0.00010 -0.00029 -0.00003 -0.00352 0.00000 23 2PZ 0.00000 0.00000 0.00000 0.00000 -0.00405 24 3S -0.00249 0.00717 -0.00058 -0.00131 0.00000 25 3PX -0.00004 0.00042 -0.00025 0.00002 0.00000 26 3PY -0.00145 0.00483 0.00010 0.00550 0.00000 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.01096 28 4S 0.00168 -0.00715 0.00088 -0.01488 0.00000 29 4PX 0.00001 -0.00035 -0.00273 -0.00050 0.00000 30 4PY 0.00119 -0.00569 0.00095 -0.00433 0.00000 31 4PZ 0.00000 0.00000 0.00000 0.00000 0.00099 32 5D 0 -0.00106 0.00564 -0.00002 -0.00697 0.00000 33 5D+1 0.00000 0.00000 0.00000 0.00000 -0.00006 34 5D-1 0.00000 0.00000 0.00000 0.00000 0.00398 35 5D+2 0.00002 0.00080 -0.00001 -0.00467 0.00000 36 5D-2 -0.00002 0.00009 -0.00165 0.00006 0.00000 37 3 Cl 1S 0.00169 -0.01219 0.02811 -0.01426 0.00000 38 2S -0.00013 0.00819 0.01120 -0.00432 0.00000 39 3PX 0.01925 -0.08698 0.07738 -0.05471 0.00000 40 3PY -0.01038 0.05165 -0.05706 -0.00572 0.00000 41 3PZ 0.00000 0.00000 0.00000 0.00000 -0.03996 42 4PX 0.01714 -0.07045 0.06649 -0.04969 0.00000 43 4PY -0.00933 0.04208 -0.05351 -0.00709 0.00000 44 4PZ 0.00000 0.00000 0.00000 0.00000 -0.04061 45 4 Cl 1S 0.00017 -0.00081 0.00075 0.00114 0.00000 46 2S -0.00022 0.00057 0.00124 0.00283 0.00000 47 3PX -0.00056 0.00406 -0.00066 -0.00145 0.00000 48 3PY 0.00008 -0.00040 0.00202 -0.00165 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00523 50 4PX -0.00044 0.00358 -0.00068 -0.00249 0.00000 51 4PY -0.00032 0.00141 0.00238 -0.00206 0.00000 52 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00574 53 5 Br 1S 0.00003 -0.00033 -0.00031 0.00053 0.00000 54 2S -0.00010 -0.00047 -0.00136 0.00281 0.00000 55 3PX 0.00067 -0.00428 -0.00059 0.00173 0.00000 56 3PY 0.00020 -0.00144 -0.00188 -0.00111 0.00000 57 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00603 58 4PX 0.00052 -0.00347 -0.00036 0.00254 0.00000 59 4PY -0.00031 0.00094 -0.00246 -0.00172 0.00000 60 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00581 61 6 Br 1S 0.00053 -0.00334 -0.01042 -0.00601 0.00000 62 2S -0.00040 0.00265 -0.02186 -0.01232 0.00000 63 3PX -0.02048 0.09226 0.07569 0.05822 0.00000 64 3PY -0.01198 0.05761 0.06182 -0.00200 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 -0.04097 66 4PX -0.01509 0.06443 0.05563 0.04639 0.00000 67 4PY -0.00854 0.03961 0.05053 -0.00286 0.00000 68 4PZ 0.00000 0.00000 0.00000 0.00000 -0.03636 69 7 Cl 1S -0.00046 -0.00264 0.00052 0.01240 -0.01591 70 2S 0.00103 0.00484 0.00110 0.00546 -0.00945 71 3PX -0.00007 0.00043 -0.01358 0.00043 -0.00018 72 3PY 0.00957 -0.04581 -0.00015 0.04217 -0.04865 73 3PZ -0.00751 0.03618 0.00016 -0.04447 0.03194 74 4PX -0.00026 0.00064 -0.01567 0.00045 -0.00011 75 4PY 0.01023 -0.04351 0.00075 0.03747 -0.04573 76 4PZ -0.00912 0.03490 -0.00031 -0.04434 0.03444 77 8 Cl 1S -0.00046 -0.00264 0.00052 0.01240 0.01591 78 2S 0.00103 0.00484 0.00110 0.00546 0.00945 79 3PX -0.00007 0.00043 -0.01358 0.00043 0.00018 80 3PY 0.00957 -0.04581 -0.00015 0.04217 0.04865 81 3PZ 0.00751 -0.03618 -0.00016 0.04447 0.03194 82 4PX -0.00026 0.00064 -0.01567 0.00045 0.00011 83 4PY 0.01023 -0.04351 0.00075 0.03747 0.04573 84 4PZ 0.00912 -0.03490 0.00031 0.04434 0.03444 6 7 8 9 10 6 3S 0.61124 7 3PX 0.01697 0.28547 8 3PY 0.05405 0.00365 0.19120 9 3PZ 0.00000 0.00000 0.00000 0.13045 10 4S -0.04100 0.00053 -0.02652 0.00000 0.02598 11 4PX -0.00638 -0.04133 -0.00391 0.00000 -0.00178 12 4PY 0.00460 -0.00294 0.01088 0.00000 -0.02795 13 4PZ 0.00000 0.00000 0.00000 0.01521 0.00000 14 5D 0 -0.03875 0.00234 -0.02354 0.00000 0.00306 15 5D+1 0.00000 0.00000 0.00000 -0.00015 0.00000 16 5D-1 0.00000 0.00000 0.00000 -0.02036 0.00000 17 5D+2 0.02275 -0.00385 0.03073 0.00000 0.00778 18 5D-2 0.00159 0.05280 -0.00006 0.00000 0.00279 19 2 Al 1S -0.00249 0.00004 0.00145 0.00000 0.00168 20 2S 0.00717 -0.00042 -0.00483 0.00000 -0.00715 21 2PX 0.00058 -0.00025 0.00010 0.00000 -0.00088 22 2PY 0.00131 0.00002 0.00550 0.00000 0.01488 23 2PZ 0.00000 0.00000 0.00000 0.01096 0.00000 24 3S -0.02890 0.00112 0.00236 0.00000 0.03153 25 3PX -0.00112 -0.00380 -0.00025 0.00000 -0.00141 26 3PY -0.00236 -0.00025 -0.01436 0.00000 -0.02888 27 3PZ 0.00000 0.00000 0.00000 -0.02834 0.00000 28 4S 0.03153 0.00141 0.02888 0.00000 -0.02313 29 4PX 0.00147 0.01706 0.00153 0.00000 -0.00128 30 4PY 0.02174 -0.00076 0.01128 0.00000 -0.02115 31 4PZ 0.00000 0.00000 0.00000 -0.00156 0.00000 32 5D 0 -0.01300 0.00015 0.01641 0.00000 -0.00261 33 5D+1 0.00000 0.00000 0.00000 0.00005 0.00000 34 5D-1 0.00000 0.00000 0.00000 -0.01071 0.00000 35 5D+2 -0.00419 -0.00015 0.01086 0.00000 -0.00175 36 5D-2 -0.00002 0.00444 -0.00014 0.00000 -0.00167 37 3 Cl 1S -0.00693 -0.04181 0.02005 0.00000 -0.01654 38 2S -0.06070 0.01591 -0.01182 0.00000 -0.00567 39 3PX 0.24197 -0.20568 0.13634 0.00000 -0.04886 40 3PY -0.11134 0.14968 0.01005 0.00000 -0.05282 41 3PZ 0.00000 0.00000 0.00000 0.10265 0.00000 42 4PX 0.18575 -0.15172 0.10921 0.00000 -0.04311 43 4PY -0.08114 0.12343 0.01858 0.00000 -0.05369 44 4PZ 0.00000 0.00000 0.00000 0.10034 0.00000 45 4 Cl 1S -0.00009 -0.00196 -0.00255 0.00000 0.00346 46 2S -0.00110 -0.00654 -0.00715 0.00000 -0.00261 47 3PX -0.00042 0.00258 0.00524 0.00000 -0.03932 48 3PY -0.00040 -0.00900 0.01071 0.00000 -0.03255 49 3PZ 0.00000 0.00000 0.00000 0.01372 0.00000 50 4PX -0.00156 0.00165 0.00756 0.00000 -0.03417 51 4PY -0.00425 -0.00890 0.00852 0.00000 -0.03309 52 4PZ 0.00000 0.00000 0.00000 0.01580 0.00000 53 5 Br 1S -0.00106 0.00116 -0.00109 0.00000 0.00380 54 2S -0.00281 0.00632 -0.00588 0.00000 0.00584 55 3PX 0.00317 0.00225 -0.00575 0.00000 0.03137 56 3PY -0.00119 0.00834 0.00882 0.00000 -0.01909 57 3PZ 0.00000 0.00000 0.00000 0.01662 0.00000 58 4PX 0.00422 0.00050 -0.00724 0.00000 0.02288 59 4PY -0.00610 0.00721 0.00580 0.00000 -0.01700 60 4PZ 0.00000 0.00000 0.00000 0.01679 0.00000 61 6 Br 1S -0.00827 0.01079 0.00640 0.00000 -0.00619 62 2S -0.05588 0.00242 0.00227 0.00000 -0.01170 63 3PX -0.25557 -0.20374 -0.15013 0.00000 0.03701 64 3PY -0.13214 -0.16683 0.00417 0.00000 -0.03757 65 3PZ 0.00000 0.00000 0.00000 0.10924 0.00000 66 4PX -0.17284 -0.13364 -0.11035 0.00000 0.02811 67 4PY -0.08570 -0.12527 0.01245 0.00000 -0.03313 68 4PZ 0.00000 0.00000 0.00000 0.09623 0.00000 69 7 Cl 1S -0.01123 -0.00174 -0.01598 0.02199 -0.00939 70 2S -0.03104 -0.00322 0.00663 0.00329 -0.00796 71 3PX -0.00222 0.03602 -0.00198 0.00056 -0.00184 72 3PY 0.10759 -0.00037 -0.10505 0.11809 -0.00142 73 3PZ -0.09016 -0.00054 0.11239 -0.07247 0.00696 74 4PX -0.00214 0.03404 -0.00172 0.00043 -0.00198 75 4PY 0.09792 -0.00152 -0.08825 0.09795 -0.00762 76 4PZ -0.07600 0.00099 0.09620 -0.06838 0.00667 77 8 Cl 1S -0.01123 -0.00174 -0.01598 -0.02199 -0.00939 78 2S -0.03104 -0.00322 0.00663 -0.00329 -0.00796 79 3PX -0.00222 0.03602 -0.00198 -0.00056 -0.00184 80 3PY 0.10759 -0.00037 -0.10505 -0.11809 -0.00142 81 3PZ 0.09016 0.00054 -0.11239 -0.07247 -0.00696 82 4PX -0.00214 0.03404 -0.00172 -0.00043 -0.00198 83 4PY 0.09792 -0.00152 -0.08825 -0.09795 -0.00762 84 4PZ 0.07600 -0.00099 -0.09620 -0.06838 -0.00667 11 12 13 14 15 11 4PX 0.02017 12 4PY 0.00163 0.04607 13 4PZ 0.00000 0.00000 0.01880 14 5D 0 -0.00010 0.00562 0.00000 0.00925 15 5D+1 0.00000 0.00000 -0.00180 0.00000 0.01142 16 5D-1 0.00000 0.00000 0.01201 0.00000 -0.00027 17 5D+2 0.00060 -0.02354 0.00000 -0.00754 0.00000 18 5D-2 -0.02075 -0.00305 0.00000 0.00078 0.00000 19 2 Al 1S -0.00001 -0.00119 0.00000 -0.00106 0.00000 20 2S 0.00035 0.00569 0.00000 0.00564 0.00000 21 2PX -0.00273 0.00095 0.00000 0.00002 0.00000 22 2PY -0.00050 -0.00433 0.00000 0.00697 0.00000 23 2PZ 0.00000 0.00000 0.00099 0.00000 0.00006 24 3S -0.00147 -0.02174 0.00000 -0.01300 0.00000 25 3PX 0.01706 -0.00076 0.00000 -0.00015 0.00000 26 3PY 0.00153 0.01128 0.00000 -0.01641 0.00000 27 3PZ 0.00000 0.00000 -0.00156 0.00000 -0.00005 28 4S 0.00128 0.02115 0.00000 -0.00261 0.00000 29 4PX 0.00198 0.00076 0.00000 0.00013 0.00000 30 4PY 0.00076 0.02092 0.00000 0.00256 0.00000 31 4PZ 0.00000 0.00000 0.00237 0.00000 0.00018 32 5D 0 -0.00013 -0.00256 0.00000 -0.00352 0.00000 33 5D+1 0.00000 0.00000 -0.00018 0.00000 0.00113 34 5D-1 0.00000 0.00000 -0.00253 0.00000 0.00001 35 5D+2 0.00006 0.00240 0.00000 0.00433 0.00000 36 5D-2 0.00220 0.00077 0.00000 0.00013 0.00000 37 3 Cl 1S 0.00991 -0.00139 0.00000 -0.01376 0.00000 38 2S 0.00490 -0.00397 0.00000 -0.00393 0.00000 39 3PX 0.06078 0.04046 0.00000 -0.02900 0.00000 40 3PY 0.00655 0.10703 0.00000 0.02003 0.00000 41 3PZ 0.00000 0.00000 0.07083 0.00000 -0.05254 42 4PX 0.05294 0.04102 0.00000 -0.02172 0.00000 43 4PY 0.01160 0.10428 0.00000 0.01623 0.00000 44 4PZ 0.00000 0.00000 0.07075 0.00000 -0.05572 45 4 Cl 1S 0.00098 -0.00248 0.00000 0.00087 0.00000 46 2S -0.00305 0.00147 0.00000 0.00061 0.00000 47 3PX -0.00334 0.01899 0.00000 -0.00480 0.00000 48 3PY 0.00773 0.02459 0.00000 0.00670 0.00000 49 3PZ 0.00000 0.00000 -0.00208 0.00000 -0.00246 50 4PX -0.00095 0.01621 0.00000 -0.00376 0.00000 51 4PY 0.00598 0.02411 0.00000 0.00684 0.00000 52 4PZ 0.00000 0.00000 -0.00253 0.00000 -0.00242 53 5 Br 1S -0.00068 -0.00301 0.00000 0.00047 0.00000 54 2S 0.00090 -0.00543 0.00000 0.00146 0.00000 55 3PX -0.00561 -0.01348 0.00000 0.00583 0.00000 56 3PY -0.00608 0.01868 0.00000 0.00692 0.00000 57 3PZ 0.00000 0.00000 -0.00011 0.00000 0.00276 58 4PX -0.00273 -0.00938 0.00000 0.00439 0.00000 59 4PY -0.00381 0.01555 0.00000 0.00626 0.00000 60 4PZ 0.00000 0.00000 -0.00045 0.00000 0.00231 61 6 Br 1S -0.00351 0.00086 0.00000 -0.00430 0.00000 62 2S -0.00822 -0.00093 0.00000 -0.00895 0.00000 63 3PX 0.06989 -0.02565 0.00000 0.02487 0.00000 64 3PY -0.00610 0.09251 0.00000 0.01916 0.00000 65 3PZ 0.00000 0.00000 0.05907 0.00000 0.05095 66 4PX 0.05405 -0.02397 0.00000 0.01686 0.00000 67 4PY -0.01144 0.07800 0.00000 0.01379 0.00000 68 4PZ 0.00000 0.00000 0.05140 0.00000 0.05027 69 7 Cl 1S 0.00050 0.01607 -0.00766 0.01203 0.00010 70 2S 0.00059 0.01878 -0.01144 0.01076 0.00040 71 3PX 0.03498 -0.00184 -0.00023 0.00018 0.02197 72 3PY 0.00013 0.02638 -0.01091 0.02876 0.00054 73 3PZ -0.00110 -0.01027 0.03062 0.00821 -0.00039 74 4PX 0.03405 -0.00153 -0.00063 0.00019 0.02388 75 4PY 0.00058 0.03132 -0.01358 0.02587 0.00071 76 4PZ -0.00117 -0.01180 0.03046 0.00734 -0.00017 77 8 Cl 1S 0.00050 0.01607 0.00766 0.01203 -0.00010 78 2S 0.00059 0.01878 0.01144 0.01076 -0.00040 79 3PX 0.03498 -0.00184 0.00023 0.00018 -0.02197 80 3PY 0.00013 0.02638 0.01091 0.02876 -0.00054 81 3PZ 0.00110 0.01027 0.03062 -0.00821 -0.00039 82 4PX 0.03405 -0.00153 0.00063 0.00019 -0.02388 83 4PY 0.00058 0.03132 0.01358 0.02587 -0.00071 84 4PZ 0.00117 0.01180 0.03046 -0.00734 -0.00017 16 17 18 19 20 16 5D-1 0.01618 17 5D+2 0.00000 0.02222 18 5D-2 0.00000 -0.00079 0.02308 19 2 Al 1S 0.00000 0.00002 -0.00002 2.13104 20 2S 0.00000 0.00080 0.00009 -0.53745 2.20369 21 2PX 0.00000 0.00001 0.00165 0.00028 -0.00098 22 2PY 0.00000 0.00467 -0.00006 0.00163 -0.00650 23 2PZ -0.00398 0.00000 0.00000 0.00000 0.00000 24 3S 0.00000 -0.00419 -0.00002 0.02978 -0.18355 25 3PX 0.00000 0.00015 -0.00444 -0.00198 0.00675 26 3PY 0.00000 -0.01086 0.00014 -0.00433 0.01611 27 3PZ 0.01071 0.00000 0.00000 0.00000 0.00000 28 4S 0.00000 -0.00175 -0.00167 0.00184 -0.00242 29 4PX 0.00000 -0.00006 -0.00220 -0.00004 -0.00164 30 4PY 0.00000 -0.00240 -0.00077 0.00023 -0.00369 31 4PZ 0.00253 0.00000 0.00000 0.00000 0.00000 32 5D 0 0.00000 0.00433 0.00013 -0.00264 0.01354 33 5D+1 0.00001 0.00000 0.00000 0.00000 0.00000 34 5D-1 0.00158 0.00000 0.00000 0.00000 0.00000 35 5D+2 0.00000 0.00498 0.00008 0.00201 -0.00981 36 5D-2 0.00000 0.00008 -0.00340 0.00043 -0.00107 37 3 Cl 1S 0.00000 0.01589 -0.02427 0.00017 -0.00081 38 2S 0.00000 0.00614 -0.01191 -0.00022 0.00057 39 3PX 0.00000 0.01466 -0.07337 0.00056 -0.00406 40 3PY 0.00000 -0.06483 -0.00508 -0.00008 0.00040 41 3PZ 0.03005 0.00000 0.00000 0.00000 0.00000 42 4PX 0.00000 0.00622 -0.06221 0.00044 -0.00358 43 4PY 0.00000 -0.06013 -0.01173 0.00032 -0.00141 44 4PZ 0.03030 0.00000 0.00000 0.00000 0.00000 45 4 Cl 1S 0.00000 -0.00089 0.00122 0.00169 -0.01219 46 2S 0.00000 -0.00206 0.00245 -0.00013 0.00819 47 3PX 0.00000 0.00060 -0.00103 -0.01925 0.08698 48 3PY 0.00000 0.00381 0.00256 0.01038 -0.05165 49 3PZ -0.00186 0.00000 0.00000 0.00000 0.00000 50 4PX 0.00000 0.00182 -0.00129 -0.01714 0.07045 51 4PY 0.00000 0.00390 0.00343 0.00933 -0.04208 52 4PZ -0.00277 0.00000 0.00000 0.00000 0.00000 53 5 Br 1S 0.00000 -0.00048 -0.00072 0.00053 -0.00334 54 2S 0.00000 -0.00227 -0.00293 -0.00040 0.00265 55 3PX 0.00000 -0.00049 -0.00148 0.02048 -0.09226 56 3PY 0.00000 0.00356 -0.00291 0.01198 -0.05761 57 3PZ -0.00265 0.00000 0.00000 0.00000 0.00000 58 4PX 0.00000 -0.00156 -0.00131 0.01509 -0.06443 59 4PY 0.00000 0.00344 -0.00322 0.00854 -0.03961 60 4PZ -0.00325 0.00000 0.00000 0.00000 0.00000 61 6 Br 1S 0.00000 0.00480 0.00843 0.00003 -0.00033 62 2S 0.00000 0.01145 0.02069 -0.00010 -0.00047 63 3PX 0.00000 -0.00613 -0.07221 -0.00067 0.00428 64 3PY 0.00000 -0.06300 -0.00099 -0.00020 0.00144 65 3PZ 0.03157 0.00000 0.00000 0.00000 0.00000 66 4PX 0.00000 0.00034 -0.05481 -0.00052 0.00347 67 4PY 0.00000 -0.05233 0.00597 0.00031 -0.00094 68 4PZ 0.02805 0.00000 0.00000 0.00000 0.00000 69 7 Cl 1S -0.01972 -0.00940 -0.00030 -0.00046 -0.00264 70 2S -0.01640 -0.00887 -0.00114 0.00103 0.00484 71 3PX 0.00017 0.00017 -0.02986 0.00007 -0.00043 72 3PY -0.04493 -0.02374 -0.00012 -0.00957 0.04581 73 3PZ 0.03899 0.03492 0.00000 -0.00751 0.03618 74 4PX 0.00001 0.00003 -0.02919 0.00026 -0.00064 75 4PY -0.04143 -0.02368 -0.00079 -0.01023 0.04351 76 4PZ 0.03791 0.03286 0.00043 -0.00912 0.03490 77 8 Cl 1S 0.01972 -0.00940 -0.00030 -0.00046 -0.00264 78 2S 0.01640 -0.00887 -0.00114 0.00103 0.00484 79 3PX -0.00017 0.00017 -0.02986 0.00007 -0.00043 80 3PY 0.04493 -0.02374 -0.00012 -0.00957 0.04581 81 3PZ 0.03899 -0.03492 0.00000 0.00751 -0.03618 82 4PX -0.00001 0.00003 -0.02919 0.00026 -0.00064 83 4PY 0.04143 -0.02368 -0.00079 -0.01023 0.04351 84 4PZ 0.03791 -0.03286 -0.00043 0.00912 -0.03490 21 22 23 24 25 21 2PX 2.01117 22 2PY 0.00004 1.99964 23 2PZ 0.00000 0.00000 1.99240 24 3S 0.00425 0.02325 0.00000 0.61124 25 3PX -0.04041 -0.00151 0.00000 -0.01697 0.28547 26 3PY -0.00142 -0.00882 0.00000 -0.05405 0.00365 27 3PZ 0.00000 0.00000 0.00886 0.00000 0.00000 28 4S 0.00240 -0.01292 0.00000 -0.04100 -0.00053 29 4PX -0.00002 0.00084 0.00000 0.00638 -0.04133 30 4PY 0.00136 -0.02222 0.00000 -0.00460 -0.00294 31 4PZ 0.00000 0.00000 -0.02066 0.00000 0.00000 32 5D 0 0.00057 -0.00744 0.00000 -0.03875 -0.00234 33 5D+1 0.00000 0.00000 -0.00011 0.00000 0.00000 34 5D-1 0.00000 0.00000 -0.00405 0.00000 0.00000 35 5D+2 -0.00106 0.00657 0.00000 0.02275 0.00385 36 5D-2 0.01615 -0.00005 0.00000 0.00159 -0.05280 37 3 Cl 1S -0.00075 -0.00114 0.00000 -0.00009 0.00196 38 2S -0.00124 -0.00283 0.00000 -0.00110 0.00654 39 3PX -0.00066 -0.00145 0.00000 0.00042 0.00258 40 3PY 0.00202 -0.00165 0.00000 0.00040 -0.00900 41 3PZ 0.00000 0.00000 -0.00523 0.00000 0.00000 42 4PX -0.00068 -0.00249 0.00000 0.00156 0.00165 43 4PY 0.00238 -0.00206 0.00000 0.00425 -0.00890 44 4PZ 0.00000 0.00000 -0.00574 0.00000 0.00000 45 4 Cl 1S -0.02811 0.01426 0.00000 -0.00693 0.04181 46 2S -0.01120 0.00432 0.00000 -0.06070 -0.01591 47 3PX 0.07738 -0.05471 0.00000 -0.24197 -0.20568 48 3PY -0.05706 -0.00572 0.00000 0.11134 0.14968 49 3PZ 0.00000 0.00000 -0.03996 0.00000 0.00000 50 4PX 0.06649 -0.04969 0.00000 -0.18575 -0.15172 51 4PY -0.05351 -0.00709 0.00000 0.08114 0.12343 52 4PZ 0.00000 0.00000 -0.04061 0.00000 0.00000 53 5 Br 1S 0.01042 0.00601 0.00000 -0.00827 -0.01079 54 2S 0.02186 0.01232 0.00000 -0.05588 -0.00242 55 3PX 0.07569 0.05822 0.00000 0.25557 -0.20374 56 3PY 0.06182 -0.00200 0.00000 0.13214 -0.16683 57 3PZ 0.00000 0.00000 -0.04097 0.00000 0.00000 58 4PX 0.05563 0.04639 0.00000 0.17284 -0.13364 59 4PY 0.05053 -0.00286 0.00000 0.08570 -0.12527 60 4PZ 0.00000 0.00000 -0.03636 0.00000 0.00000 61 6 Br 1S 0.00031 -0.00053 0.00000 -0.00106 -0.00116 62 2S 0.00136 -0.00281 0.00000 -0.00281 -0.00632 63 3PX -0.00059 0.00173 0.00000 -0.00317 0.00225 64 3PY -0.00188 -0.00111 0.00000 0.00119 0.00834 65 3PZ 0.00000 0.00000 -0.00603 0.00000 0.00000 66 4PX -0.00036 0.00254 0.00000 -0.00422 0.00050 67 4PY -0.00246 -0.00172 0.00000 0.00610 0.00721 68 4PZ 0.00000 0.00000 -0.00581 0.00000 0.00000 69 7 Cl 1S -0.00052 -0.01240 -0.01591 -0.01123 0.00174 70 2S -0.00110 -0.00546 -0.00945 -0.03104 0.00322 71 3PX -0.01358 0.00043 0.00018 0.00222 0.03602 72 3PY -0.00015 0.04217 0.04865 -0.10759 -0.00037 73 3PZ -0.00016 0.04447 0.03194 -0.09016 0.00054 74 4PX -0.01567 0.00045 0.00011 0.00214 0.03404 75 4PY 0.00075 0.03747 0.04573 -0.09792 -0.00152 76 4PZ 0.00031 0.04434 0.03444 -0.07600 -0.00099 77 8 Cl 1S -0.00052 -0.01240 0.01591 -0.01123 0.00174 78 2S -0.00110 -0.00546 0.00945 -0.03104 0.00322 79 3PX -0.01358 0.00043 -0.00018 0.00222 0.03602 80 3PY -0.00015 0.04217 -0.04865 -0.10759 -0.00037 81 3PZ 0.00016 -0.04447 0.03194 0.09016 -0.00054 82 4PX -0.01567 0.00045 -0.00011 0.00214 0.03404 83 4PY 0.00075 0.03747 -0.04573 -0.09792 -0.00152 84 4PZ -0.00031 -0.04434 0.03444 0.07600 0.00099 26 27 28 29 30 26 3PY 0.19120 27 3PZ 0.00000 0.13045 28 4S 0.02652 0.00000 0.02598 29 4PX -0.00391 0.00000 0.00178 0.02017 30 4PY 0.01088 0.00000 0.02795 0.00163 0.04607 31 4PZ 0.00000 0.01521 0.00000 0.00000 0.00000 32 5D 0 0.02354 0.00000 0.00306 0.00010 -0.00562 33 5D+1 0.00000 0.00015 0.00000 0.00000 0.00000 34 5D-1 0.00000 0.02036 0.00000 0.00000 0.00000 35 5D+2 -0.03073 0.00000 0.00778 -0.00060 0.02354 36 5D-2 0.00006 0.00000 0.00279 0.02075 0.00305 37 3 Cl 1S 0.00255 0.00000 0.00346 -0.00098 0.00248 38 2S 0.00715 0.00000 -0.00261 0.00305 -0.00147 39 3PX 0.00524 0.00000 0.03932 -0.00334 0.01899 40 3PY 0.01071 0.00000 0.03255 0.00773 0.02459 41 3PZ 0.00000 0.01372 0.00000 0.00000 0.00000 42 4PX 0.00756 0.00000 0.03417 -0.00095 0.01621 43 4PY 0.00852 0.00000 0.03309 0.00598 0.02411 44 4PZ 0.00000 0.01580 0.00000 0.00000 0.00000 45 4 Cl 1S -0.02005 0.00000 -0.01654 -0.00991 0.00139 46 2S 0.01182 0.00000 -0.00567 -0.00490 0.00397 47 3PX 0.13634 0.00000 0.04886 0.06078 0.04046 48 3PY 0.01005 0.00000 0.05282 0.00655 0.10703 49 3PZ 0.00000 0.10265 0.00000 0.00000 0.00000 50 4PX 0.10921 0.00000 0.04311 0.05294 0.04102 51 4PY 0.01858 0.00000 0.05369 0.01160 0.10428 52 4PZ 0.00000 0.10034 0.00000 0.00000 0.00000 53 5 Br 1S -0.00640 0.00000 -0.00619 0.00351 -0.00086 54 2S -0.00227 0.00000 -0.01170 0.00822 0.00093 55 3PX -0.15013 0.00000 -0.03701 0.06989 -0.02565 56 3PY 0.00417 0.00000 0.03757 -0.00610 0.09251 57 3PZ 0.00000 0.10924 0.00000 0.00000 0.00000 58 4PX -0.11035 0.00000 -0.02811 0.05405 -0.02397 59 4PY 0.01245 0.00000 0.03313 -0.01144 0.07800 60 4PZ 0.00000 0.09623 0.00000 0.00000 0.00000 61 6 Br 1S 0.00109 0.00000 0.00380 0.00068 0.00301 62 2S 0.00588 0.00000 0.00584 -0.00090 0.00543 63 3PX -0.00575 0.00000 -0.03137 -0.00561 -0.01348 64 3PY 0.00882 0.00000 0.01909 -0.00608 0.01868 65 3PZ 0.00000 0.01662 0.00000 0.00000 0.00000 66 4PX -0.00724 0.00000 -0.02288 -0.00273 -0.00938 67 4PY 0.00580 0.00000 0.01700 -0.00381 0.01555 68 4PZ 0.00000 0.01679 0.00000 0.00000 0.00000 69 7 Cl 1S 0.01598 0.02199 -0.00939 -0.00050 -0.01607 70 2S -0.00663 0.00329 -0.00796 -0.00059 -0.01878 71 3PX -0.00198 -0.00056 0.00184 0.03498 -0.00184 72 3PY -0.10505 -0.11809 0.00142 0.00013 0.02638 73 3PZ -0.11239 -0.07247 0.00696 0.00110 0.01027 74 4PX -0.00172 -0.00043 0.00198 0.03405 -0.00153 75 4PY -0.08825 -0.09795 0.00762 0.00058 0.03132 76 4PZ -0.09620 -0.06838 0.00667 0.00117 0.01180 77 8 Cl 1S 0.01598 -0.02199 -0.00939 -0.00050 -0.01607 78 2S -0.00663 -0.00329 -0.00796 -0.00059 -0.01878 79 3PX -0.00198 0.00056 0.00184 0.03498 -0.00184 80 3PY -0.10505 0.11809 0.00142 0.00013 0.02638 81 3PZ 0.11239 -0.07247 -0.00696 -0.00110 -0.01027 82 4PX -0.00172 0.00043 0.00198 0.03405 -0.00153 83 4PY -0.08825 0.09795 0.00762 0.00058 0.03132 84 4PZ 0.09620 -0.06838 -0.00667 -0.00117 -0.01180 31 32 33 34 35 31 4PZ 0.01880 32 5D 0 0.00000 0.00925 33 5D+1 0.00180 0.00000 0.01142 34 5D-1 -0.01201 0.00000 -0.00027 0.01618 35 5D+2 0.00000 -0.00754 0.00000 0.00000 0.02222 36 5D-2 0.00000 0.00078 0.00000 0.00000 -0.00079 37 3 Cl 1S 0.00000 0.00087 0.00000 0.00000 -0.00089 38 2S 0.00000 0.00061 0.00000 0.00000 -0.00206 39 3PX 0.00000 0.00480 0.00000 0.00000 -0.00060 40 3PY 0.00000 -0.00670 0.00000 0.00000 -0.00381 41 3PZ -0.00208 0.00000 0.00246 0.00186 0.00000 42 4PX 0.00000 0.00376 0.00000 0.00000 -0.00182 43 4PY 0.00000 -0.00684 0.00000 0.00000 -0.00390 44 4PZ -0.00253 0.00000 0.00242 0.00277 0.00000 45 4 Cl 1S 0.00000 -0.01376 0.00000 0.00000 0.01589 46 2S 0.00000 -0.00393 0.00000 0.00000 0.00614 47 3PX 0.00000 0.02900 0.00000 0.00000 -0.01466 48 3PY 0.00000 -0.02003 0.00000 0.00000 0.06483 49 3PZ 0.07083 0.00000 0.05254 -0.03005 0.00000 50 4PX 0.00000 0.02172 0.00000 0.00000 -0.00622 51 4PY 0.00000 -0.01623 0.00000 0.00000 0.06013 52 4PZ 0.07075 0.00000 0.05572 -0.03030 0.00000 53 5 Br 1S 0.00000 -0.00430 0.00000 0.00000 0.00480 54 2S 0.00000 -0.00895 0.00000 0.00000 0.01145 55 3PX 0.00000 -0.02487 0.00000 0.00000 0.00613 56 3PY 0.00000 -0.01916 0.00000 0.00000 0.06300 57 3PZ 0.05907 0.00000 -0.05095 -0.03157 0.00000 58 4PX 0.00000 -0.01686 0.00000 0.00000 -0.00034 59 4PY 0.00000 -0.01379 0.00000 0.00000 0.05233 60 4PZ 0.05140 0.00000 -0.05027 -0.02805 0.00000 61 6 Br 1S 0.00000 0.00047 0.00000 0.00000 -0.00048 62 2S 0.00000 0.00146 0.00000 0.00000 -0.00227 63 3PX 0.00000 -0.00583 0.00000 0.00000 0.00049 64 3PY 0.00000 -0.00692 0.00000 0.00000 -0.00356 65 3PZ -0.00011 0.00000 -0.00276 0.00265 0.00000 66 4PX 0.00000 -0.00439 0.00000 0.00000 0.00156 67 4PY 0.00000 -0.00626 0.00000 0.00000 -0.00344 68 4PZ -0.00045 0.00000 -0.00231 0.00325 0.00000 69 7 Cl 1S -0.00766 0.01203 -0.00010 0.01972 -0.00940 70 2S -0.01144 0.01076 -0.00040 0.01640 -0.00887 71 3PX 0.00023 -0.00018 0.02197 0.00017 -0.00017 72 3PY 0.01091 -0.02876 0.00054 -0.04493 0.02374 73 3PZ 0.03062 0.00821 0.00039 -0.03899 0.03492 74 4PX 0.00063 -0.00019 0.02388 0.00001 -0.00003 75 4PY 0.01358 -0.02587 0.00071 -0.04143 0.02368 76 4PZ 0.03046 0.00734 0.00017 -0.03791 0.03286 77 8 Cl 1S 0.00766 0.01203 0.00010 -0.01972 -0.00940 78 2S 0.01144 0.01076 0.00040 -0.01640 -0.00887 79 3PX -0.00023 -0.00018 -0.02197 -0.00017 -0.00017 80 3PY -0.01091 -0.02876 -0.00054 0.04493 0.02374 81 3PZ 0.03062 -0.00821 0.00039 -0.03899 -0.03492 82 4PX -0.00063 -0.00019 -0.02388 -0.00001 -0.00003 83 4PY -0.01358 -0.02587 -0.00071 0.04143 0.02368 84 4PZ 0.03046 -0.00734 0.00017 -0.03791 -0.03286 36 37 38 39 40 36 5D-2 0.02308 37 3 Cl 1S 0.00122 0.72343 38 2S 0.00245 0.50843 0.37380 39 3PX 0.00103 -0.04263 -0.09337 0.47682 40 3PY -0.00256 0.02358 0.05328 0.03581 0.52439 41 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 4PX 0.00129 -0.06811 -0.09489 0.40189 0.08064 43 4PY -0.00343 0.03583 0.05450 0.07573 0.50570 44 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4 Cl 1S -0.02427 -0.00032 -0.00004 -0.00147 0.00190 46 2S -0.01191 -0.00004 -0.00092 -0.00355 0.00103 47 3PX 0.07337 0.00147 0.00355 0.00348 -0.00291 48 3PY 0.00508 -0.00190 -0.00103 -0.00291 0.00500 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4PX 0.06221 0.00112 0.00318 0.00350 -0.00520 51 4PY 0.01173 -0.00292 -0.00138 -0.00740 0.00274 52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 5 Br 1S 0.00843 0.00017 0.00000 -0.00033 0.00053 54 2S 0.02069 0.00052 0.00224 -0.00296 0.00380 55 3PX 0.07221 -0.00055 -0.00401 -0.00401 0.00026 56 3PY 0.00099 -0.00111 -0.00412 -0.00025 0.00348 57 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4PX 0.05481 0.00017 -0.00193 -0.00300 0.00160 59 4PY -0.00597 -0.00111 -0.00241 -0.00267 0.00061 60 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 6 Br 1S -0.00072 0.00133 0.00327 -0.00784 -0.00389 62 2S -0.00293 0.00782 0.01131 -0.03170 -0.03081 63 3PX 0.00148 0.01820 0.02822 0.08052 0.00393 64 3PY 0.00291 -0.00513 -0.03108 0.00377 -0.00678 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4PX 0.00131 0.01218 0.02277 0.06900 0.01684 67 4PY 0.00322 -0.00911 -0.03124 -0.00844 -0.02030 68 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 7 Cl 1S -0.00030 0.00002 0.00323 -0.00699 0.01634 70 2S -0.00114 0.00376 0.00412 0.00425 0.03757 71 3PX 0.02986 0.00975 0.02436 0.00911 -0.02652 72 3PY 0.00012 -0.00922 -0.00645 -0.02931 0.03050 73 3PZ 0.00000 0.00342 -0.00349 0.01536 -0.02548 74 4PX 0.02919 0.01164 0.02499 0.00773 -0.02918 75 4PY 0.00079 -0.00524 -0.00461 -0.01746 0.04161 76 4PZ 0.00043 0.00066 -0.00431 0.00955 -0.03245 77 8 Cl 1S -0.00030 0.00002 0.00323 -0.00699 0.01634 78 2S -0.00114 0.00376 0.00412 0.00425 0.03757 79 3PX 0.02986 0.00975 0.02436 0.00911 -0.02652 80 3PY 0.00012 -0.00922 -0.00645 -0.02931 0.03050 81 3PZ 0.00000 -0.00342 0.00349 -0.01536 0.02548 82 4PX 0.02919 0.01164 0.02499 0.00773 -0.02918 83 4PY 0.00079 -0.00524 -0.00461 -0.01746 0.04161 84 4PZ -0.00043 -0.00066 0.00431 -0.00955 0.03245 41 42 43 44 45 41 3PZ 0.53667 42 4PX 0.00000 0.34633 43 4PY 0.00000 0.11142 0.49217 44 4PZ 0.55102 0.00000 0.00000 0.56641 45 4 Cl 1S 0.00000 -0.00112 0.00292 0.00000 0.72343 46 2S 0.00000 -0.00318 0.00138 0.00000 0.50843 47 3PX 0.00000 0.00350 -0.00740 0.00000 0.04263 48 3PY 0.00000 -0.00520 0.00274 0.00000 -0.02358 49 3PZ -0.00620 0.00000 0.00000 -0.00626 0.00000 50 4PX 0.00000 0.00304 -0.00899 0.00000 0.06811 51 4PY 0.00000 -0.00899 -0.00004 0.00000 -0.03583 52 4PZ -0.00626 0.00000 0.00000 -0.00634 0.00000 53 5 Br 1S 0.00000 0.00012 0.00115 0.00000 0.00133 54 2S 0.00000 -0.00082 0.00451 0.00000 0.00782 55 3PX 0.00000 -0.00371 0.00195 0.00000 -0.01820 56 3PY 0.00000 -0.00118 0.00169 0.00000 0.00513 57 3PZ -0.00468 0.00000 0.00000 -0.00573 0.00000 58 4PX 0.00000 -0.00264 0.00269 0.00000 -0.01218 59 4PY 0.00000 -0.00295 -0.00131 0.00000 0.00911 60 4PZ -0.00493 0.00000 0.00000 -0.00589 0.00000 61 6 Br 1S 0.00000 -0.00494 -0.00538 0.00000 0.00017 62 2S 0.00000 -0.02442 -0.03455 0.00000 0.00052 63 3PX 0.00000 0.07900 0.01507 0.00000 0.00055 64 3PY 0.00000 -0.01199 -0.01456 0.00000 0.00111 65 3PZ -0.01944 0.00000 0.00000 -0.03758 0.00000 66 4PX 0.00000 0.06941 0.02595 0.00000 -0.00017 67 4PY 0.00000 -0.02198 -0.02781 0.00000 0.00111 68 4PZ -0.04288 0.00000 0.00000 -0.06040 0.00000 69 7 Cl 1S -0.01569 -0.00435 0.01199 -0.01661 0.00002 70 2S -0.03684 0.00611 0.03365 -0.03733 0.00376 71 3PX 0.01558 0.01105 -0.03141 0.01321 -0.00975 72 3PY -0.02567 -0.02419 0.02902 -0.02954 0.00922 73 3PZ 0.00991 0.00806 -0.02585 0.00772 0.00342 74 4PX 0.01003 0.00928 -0.03401 0.00726 -0.01164 75 4PY -0.03949 -0.01363 0.04002 -0.04285 0.00524 76 4PZ 0.01154 0.00318 -0.03277 0.00928 0.00066 77 8 Cl 1S 0.01569 -0.00435 0.01199 0.01661 0.00002 78 2S 0.03684 0.00611 0.03365 0.03733 0.00376 79 3PX -0.01558 0.01105 -0.03141 -0.01321 -0.00975 80 3PY 0.02567 -0.02419 0.02902 0.02954 0.00922 81 3PZ 0.00991 -0.00806 0.02585 0.00772 -0.00342 82 4PX -0.01003 0.00928 -0.03401 -0.00726 -0.01164 83 4PY 0.03949 -0.01363 0.04002 0.04285 0.00524 84 4PZ 0.01154 -0.00318 0.03277 0.00928 -0.00066 46 47 48 49 50 46 2S 0.37380 47 3PX 0.09337 0.47682 48 3PY -0.05328 0.03581 0.52439 49 3PZ 0.00000 0.00000 0.00000 0.53667 50 4PX 0.09489 0.40189 0.08064 0.00000 0.34633 51 4PY -0.05450 0.07573 0.50570 0.00000 0.11142 52 4PZ 0.00000 0.00000 0.00000 0.55102 0.00000 53 5 Br 1S 0.00327 0.00784 0.00389 0.00000 0.00494 54 2S 0.01131 0.03170 0.03081 0.00000 0.02442 55 3PX -0.02822 0.08052 0.00393 0.00000 0.07900 56 3PY 0.03108 0.00377 -0.00678 0.00000 -0.01199 57 3PZ 0.00000 0.00000 0.00000 -0.01944 0.00000 58 4PX -0.02277 0.06900 0.01684 0.00000 0.06941 59 4PY 0.03124 -0.00844 -0.02030 0.00000 -0.02198 60 4PZ 0.00000 0.00000 0.00000 -0.04288 0.00000 61 6 Br 1S 0.00000 0.00033 -0.00053 0.00000 -0.00012 62 2S 0.00224 0.00296 -0.00380 0.00000 0.00082 63 3PX 0.00401 -0.00401 0.00026 0.00000 -0.00371 64 3PY 0.00412 -0.00025 0.00348 0.00000 -0.00118 65 3PZ 0.00000 0.00000 0.00000 -0.00468 0.00000 66 4PX 0.00193 -0.00300 0.00160 0.00000 -0.00264 67 4PY 0.00241 -0.00267 0.00061 0.00000 -0.00295 68 4PZ 0.00000 0.00000 0.00000 -0.00493 0.00000 69 7 Cl 1S 0.00323 0.00699 -0.01634 -0.01569 0.00435 70 2S 0.00412 -0.00425 -0.03757 -0.03684 -0.00611 71 3PX -0.02436 0.00911 -0.02652 -0.01558 0.01105 72 3PY 0.00645 -0.02931 0.03050 0.02567 -0.02419 73 3PZ -0.00349 -0.01536 0.02548 0.00991 -0.00806 74 4PX -0.02499 0.00773 -0.02918 -0.01003 0.00928 75 4PY 0.00461 -0.01746 0.04161 0.03949 -0.01363 76 4PZ -0.00431 -0.00955 0.03245 0.01154 -0.00318 77 8 Cl 1S 0.00323 0.00699 -0.01634 0.01569 0.00435 78 2S 0.00412 -0.00425 -0.03757 0.03684 -0.00611 79 3PX -0.02436 0.00911 -0.02652 0.01558 0.01105 80 3PY 0.00645 -0.02931 0.03050 -0.02567 -0.02419 81 3PZ 0.00349 0.01536 -0.02548 0.00991 0.00806 82 4PX -0.02499 0.00773 -0.02918 0.01003 0.00928 83 4PY 0.00461 -0.01746 0.04161 -0.03949 -0.01363 84 4PZ 0.00431 0.00955 -0.03245 0.01154 0.00318 51 52 53 54 55 51 4PY 0.49217 52 4PZ 0.00000 0.56641 53 5 Br 1S 0.00538 0.00000 0.16381 54 2S 0.03455 0.00000 0.43817 1.17777 55 3PX 0.01507 0.00000 -0.02396 -0.09703 0.49791 56 3PY -0.01456 0.00000 -0.01451 -0.06100 -0.05487 57 3PZ 0.00000 -0.03758 0.00000 0.00000 0.00000 58 4PX 0.02595 0.00000 -0.03044 -0.10273 0.37988 59 4PY -0.02781 0.00000 -0.01739 -0.06285 -0.08954 60 4PZ 0.00000 -0.06040 0.00000 0.00000 0.00000 61 6 Br 1S -0.00115 0.00000 0.00000 0.00013 -0.00082 62 2S -0.00451 0.00000 0.00013 0.00006 -0.00315 63 3PX 0.00195 0.00000 0.00082 0.00315 0.00511 64 3PY 0.00169 0.00000 0.00092 0.00343 0.00455 65 3PZ 0.00000 -0.00573 0.00000 0.00000 0.00000 66 4PX 0.00269 0.00000 0.00041 0.00188 0.00445 67 4PY -0.00131 0.00000 0.00173 0.00521 0.00839 68 4PZ 0.00000 -0.00589 0.00000 0.00000 0.00000 69 7 Cl 1S -0.01199 -0.01661 0.00030 0.00243 -0.00864 70 2S -0.03365 -0.03733 0.00149 0.00469 -0.00024 71 3PX -0.03141 -0.01321 0.00502 0.02502 0.01037 72 3PY 0.02902 0.02954 0.00428 0.01267 0.03291 73 3PZ 0.02585 0.00772 0.00118 0.00027 0.01692 74 4PX -0.03401 -0.00726 0.00457 0.02342 0.00822 75 4PY 0.04002 0.04285 0.00127 0.00516 0.02395 76 4PZ 0.03277 0.00928 -0.00014 -0.00283 0.01282 77 8 Cl 1S -0.01199 0.01661 0.00030 0.00243 -0.00864 78 2S -0.03365 0.03733 0.00149 0.00469 -0.00024 79 3PX -0.03141 0.01321 0.00502 0.02502 0.01037 80 3PY 0.02902 -0.02954 0.00428 0.01267 0.03291 81 3PZ -0.02585 0.00772 -0.00118 -0.00027 -0.01692 82 4PX -0.03401 0.00726 0.00457 0.02342 0.00822 83 4PY 0.04002 -0.04285 0.00127 0.00516 0.02395 84 4PZ -0.03277 0.00928 0.00014 0.00283 -0.01282 56 57 58 59 60 56 3PY 0.55883 57 3PZ 0.00000 0.58126 58 4PX -0.09339 0.00000 0.29657 59 4PY 0.48353 0.00000 -0.11215 0.42305 60 4PZ 0.00000 0.54138 0.00000 0.00000 0.50555 61 6 Br 1S -0.00092 0.00000 -0.00041 -0.00173 0.00000 62 2S -0.00343 0.00000 -0.00188 -0.00521 0.00000 63 3PX 0.00455 0.00000 0.00445 0.00839 0.00000 64 3PY 0.00713 0.00000 0.00620 0.00419 0.00000 65 3PZ 0.00000 -0.00774 0.00000 0.00000 -0.00690 66 4PX 0.00620 0.00000 0.00346 0.00866 0.00000 67 4PY 0.00419 0.00000 0.00866 0.00124 0.00000 68 4PZ 0.00000 -0.00690 0.00000 0.00000 -0.00617 69 7 Cl 1S -0.01843 -0.01692 -0.00592 -0.01129 -0.01558 70 2S -0.03824 -0.03695 0.00184 -0.02900 -0.03302 71 3PX 0.02984 0.01653 0.00813 0.03081 0.01054 72 3PY 0.03434 0.02716 0.02624 0.02865 0.02681 73 3PZ 0.02711 0.00949 0.00940 0.02526 0.00515 74 4PX 0.03454 0.01277 0.00598 0.03500 0.00655 75 4PY 0.04483 0.04038 0.01890 0.03763 0.03815 76 4PZ 0.03523 0.01363 0.00591 0.03211 0.00899 77 8 Cl 1S -0.01843 0.01692 -0.00592 -0.01129 0.01558 78 2S -0.03824 0.03695 0.00184 -0.02900 0.03302 79 3PX 0.02984 -0.01653 0.00813 0.03081 -0.01054 80 3PY 0.03434 -0.02716 0.02624 0.02865 -0.02681 81 3PZ -0.02711 0.00949 -0.00940 -0.02526 0.00515 82 4PX 0.03454 -0.01277 0.00598 0.03500 -0.00655 83 4PY 0.04483 -0.04038 0.01890 0.03763 -0.03815 84 4PZ -0.03523 0.01363 -0.00591 -0.03211 0.00899 61 62 63 64 65 61 6 Br 1S 0.16381 62 2S 0.43817 1.17777 63 3PX 0.02396 0.09703 0.49791 64 3PY 0.01451 0.06100 -0.05487 0.55883 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.58126 66 4PX 0.03044 0.10273 0.37988 -0.09339 0.00000 67 4PY 0.01739 0.06285 -0.08954 0.48353 0.00000 68 4PZ 0.00000 0.00000 0.00000 0.00000 0.54138 69 7 Cl 1S 0.00030 0.00243 0.00864 0.01843 -0.01692 70 2S 0.00149 0.00469 0.00024 0.03824 -0.03695 71 3PX -0.00502 -0.02502 0.01037 0.02984 -0.01653 72 3PY -0.00428 -0.01267 0.03291 0.03434 -0.02716 73 3PZ 0.00118 0.00027 -0.01692 -0.02711 0.00949 74 4PX -0.00457 -0.02342 0.00822 0.03454 -0.01277 75 4PY -0.00127 -0.00516 0.02395 0.04483 -0.04038 76 4PZ -0.00014 -0.00283 -0.01282 -0.03523 0.01363 77 8 Cl 1S 0.00030 0.00243 0.00864 0.01843 0.01692 78 2S 0.00149 0.00469 0.00024 0.03824 0.03695 79 3PX -0.00502 -0.02502 0.01037 0.02984 0.01653 80 3PY -0.00428 -0.01267 0.03291 0.03434 0.02716 81 3PZ -0.00118 -0.00027 0.01692 0.02711 0.00949 82 4PX -0.00457 -0.02342 0.00822 0.03454 0.01277 83 4PY -0.00127 -0.00516 0.02395 0.04483 0.04038 84 4PZ 0.00014 0.00283 0.01282 0.03523 0.01363 66 67 68 69 70 66 4PX 0.29657 67 4PY -0.11215 0.42305 68 4PZ 0.00000 0.00000 0.50555 69 7 Cl 1S 0.00592 0.01129 -0.01558 0.72610 70 2S -0.00184 0.02900 -0.03302 0.52264 0.39052 71 3PX 0.00813 0.03081 -0.01054 0.00000 0.00000 72 3PY 0.02624 0.02865 -0.02681 0.00000 0.00000 73 3PZ -0.00940 -0.02526 0.00515 0.03713 0.04990 74 4PX 0.00598 0.03500 -0.00655 0.00000 0.00000 75 4PY 0.01890 0.03763 -0.03815 0.00000 0.00000 76 4PZ -0.00591 -0.03211 0.00899 0.05266 0.05505 77 8 Cl 1S 0.00592 0.01129 0.01558 0.00030 0.00955 78 2S -0.00184 0.02900 0.03302 0.00955 0.01793 79 3PX 0.00813 0.03081 0.01054 0.00000 0.00000 80 3PY 0.02624 0.02865 0.02681 0.00000 0.00000 81 3PZ 0.00940 0.02526 0.00515 -0.02930 -0.04611 82 4PX 0.00598 0.03500 0.00655 0.00000 0.00000 83 4PY 0.01890 0.03763 0.03815 0.00000 0.00000 84 4PZ 0.00591 0.03211 0.00899 -0.02887 -0.04128 71 72 73 74 75 71 3PX 0.56447 72 3PY -0.00080 0.48785 73 3PZ 0.00000 0.00000 0.50819 74 4PX 0.57380 0.00004 0.00000 0.58406 75 4PY 0.00044 0.43648 0.00000 0.00144 0.39457 76 4PZ 0.00000 0.00000 0.47794 0.00000 0.00000 77 8 Cl 1S 0.00000 0.00000 0.02930 0.00000 0.00000 78 2S 0.00000 0.00000 0.04611 0.00000 0.00000 79 3PX -0.01929 0.00033 0.00000 -0.03486 0.00086 80 3PY 0.00033 -0.02881 0.00000 0.00020 -0.02338 81 3PZ 0.00000 0.00000 0.09451 0.00000 0.00000 82 4PX -0.03486 0.00020 0.00000 -0.05097 0.00070 83 4PY 0.00086 -0.02338 0.00000 0.00070 -0.01879 84 4PZ 0.00000 0.00000 0.11028 0.00000 0.00000 76 77 78 79 80 76 4PZ 0.45219 77 8 Cl 1S 0.02887 0.72610 78 2S 0.04128 0.52264 0.39052 79 3PX 0.00000 0.00000 0.00000 0.56447 80 3PY 0.00000 0.00000 0.00000 -0.00080 0.48785 81 3PZ 0.11028 -0.03713 -0.04990 0.00000 0.00000 82 4PX 0.00000 0.00000 0.00000 0.57380 0.00004 83 4PY 0.00000 0.00000 0.00000 0.00044 0.43648 84 4PZ 0.12249 -0.05266 -0.05505 0.00000 0.00000 81 82 83 84 81 3PZ 0.50819 82 4PX 0.00000 0.58406 83 4PY 0.00000 0.00144 0.39457 84 4PZ 0.47794 0.00000 0.00000 0.45219 Full Mulliken population analysis: 1 2 3 4 5 1 1 Al 1S 2.13104 2 2S -0.13220 2.20369 3 2PX 0.00000 0.00000 2.01117 4 2PY 0.00000 0.00000 0.00000 1.99964 5 2PZ 0.00000 0.00000 0.00000 0.00000 1.99240 6 3S 0.00015 -0.04816 0.00000 0.00000 0.00000 7 3PX 0.00000 0.00000 -0.01030 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 -0.00225 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00226 10 4S 0.00005 -0.00054 0.00000 0.00000 0.00000 11 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00000 -0.00142 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00132 14 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 2S 0.00000 0.00000 0.00000 0.00000 0.00000 21 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S 0.00000 0.00001 0.00000 0.00000 0.00000 25 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 26 3PY 0.00000 0.00003 0.00000 -0.00003 0.00000 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00001 28 4S 0.00000 -0.00019 0.00000 0.00017 0.00000 29 4PX 0.00000 0.00000 -0.00002 0.00000 0.00000 30 4PY 0.00001 -0.00043 0.00000 0.00011 0.00000 31 4PZ 0.00000 0.00000 0.00000 0.00000 0.00001 32 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 33 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 3 Cl 1S 0.00000 -0.00005 -0.00017 -0.00005 0.00000 38 2S 0.00000 0.00037 -0.00032 -0.00007 0.00000 39 3PX 0.00000 -0.00034 -0.00050 -0.00021 0.00000 40 3PY 0.00000 -0.00011 -0.00022 0.00001 0.00000 41 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00003 42 4PX 0.00018 -0.00703 -0.00353 -0.00185 0.00000 43 4PY 0.00005 -0.00220 -0.00199 0.00001 0.00000 44 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00073 45 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 46 2S 0.00000 0.00000 0.00000 0.00000 0.00000 47 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 5 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 2S 0.00000 0.00000 0.00000 0.00000 0.00000 55 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 59 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 6 Br 1S 0.00000 0.00000 -0.00002 -0.00001 0.00000 62 2S 0.00000 0.00006 -0.00039 -0.00013 0.00000 63 3PX 0.00000 -0.00060 -0.00067 -0.00033 0.00000 64 3PY 0.00000 -0.00022 -0.00035 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00005 66 4PX 0.00017 -0.00659 -0.00237 -0.00159 0.00000 67 4PY 0.00005 -0.00231 -0.00173 0.00001 0.00000 68 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00063 69 7 Cl 1S 0.00000 0.00000 0.00000 -0.00002 -0.00003 70 2S 0.00000 0.00013 0.00000 -0.00008 -0.00014 71 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 72 3PY 0.00000 -0.00004 0.00000 -0.00005 -0.00007 73 3PZ 0.00000 -0.00003 0.00000 -0.00006 -0.00004 74 4PX 0.00000 0.00000 -0.00016 0.00000 0.00000 75 4PY 0.00005 -0.00221 0.00000 -0.00083 -0.00144 76 4PZ 0.00004 -0.00172 0.00000 -0.00139 -0.00070 77 8 Cl 1S 0.00000 0.00000 0.00000 -0.00002 -0.00003 78 2S 0.00000 0.00013 0.00000 -0.00008 -0.00014 79 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 80 3PY 0.00000 -0.00004 0.00000 -0.00005 -0.00007 81 3PZ 0.00000 -0.00003 0.00000 -0.00006 -0.00004 82 4PX 0.00000 0.00000 -0.00016 0.00000 0.00000 83 4PY 0.00005 -0.00221 0.00000 -0.00083 -0.00144 84 4PZ 0.00004 -0.00172 0.00000 -0.00139 -0.00070 6 7 8 9 10 6 3S 0.61124 7 3PX 0.00000 0.28547 8 3PY 0.00000 0.00000 0.19120 9 3PZ 0.00000 0.00000 0.00000 0.13045 10 4S -0.03435 0.00000 0.00000 0.00000 0.02598 11 4PX 0.00000 -0.02728 0.00000 0.00000 0.00000 12 4PY 0.00000 0.00000 0.00718 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.01004 0.00000 14 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 20 2S 0.00001 0.00000 0.00003 0.00000 -0.00019 21 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PY 0.00000 0.00000 -0.00003 0.00000 0.00017 23 2PZ 0.00000 0.00000 0.00000 0.00001 0.00000 24 3S -0.00139 0.00000 -0.00023 0.00000 0.00522 25 3PX 0.00000 -0.00011 0.00000 0.00000 0.00000 26 3PY -0.00023 0.00000 0.00243 0.00000 -0.00529 27 3PZ 0.00000 0.00000 0.00000 -0.00084 0.00000 28 4S 0.00522 0.00000 -0.00529 0.00000 -0.00762 29 4PX 0.00000 0.00210 0.00000 0.00000 0.00000 30 4PY 0.00786 0.00000 -0.00326 0.00000 -0.01039 31 4PZ 0.00000 0.00000 0.00000 -0.00019 0.00000 32 5D 0 0.00029 0.00000 0.00075 0.00000 0.00007 33 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 5D-1 0.00000 0.00000 0.00000 -0.00025 0.00000 35 5D+2 0.00016 0.00000 0.00086 0.00000 0.00009 36 5D-2 0.00000 0.00010 0.00000 0.00000 0.00000 37 3 Cl 1S -0.00103 0.01037 0.00261 0.00000 -0.00396 38 2S -0.01777 -0.00576 -0.00225 0.00000 -0.00239 39 3PX 0.02854 0.03271 0.01618 0.00000 -0.00400 40 3PY 0.00690 0.01776 0.00005 0.00000 0.00227 41 3PZ 0.00000 0.00000 0.00000 0.00687 0.00000 42 4PX 0.06923 0.04387 0.03010 0.00000 -0.01205 43 4PY 0.01588 0.03402 0.00169 0.00000 0.00788 44 4PZ 0.00000 0.00000 0.00000 0.02366 0.00000 45 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00004 46 2S 0.00000 -0.00001 0.00003 0.00000 -0.00008 47 3PX 0.00000 0.00000 0.00000 0.00000 0.00013 48 3PY 0.00000 0.00000 0.00000 0.00000 -0.00024 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4PX 0.00000 0.00000 0.00004 0.00000 0.00064 51 4PY -0.00002 -0.00004 -0.00009 0.00000 -0.00145 52 4PZ 0.00000 0.00000 0.00000 0.00002 0.00000 53 5 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00003 54 2S 0.00000 -0.00001 0.00001 0.00000 0.00011 55 3PX 0.00000 0.00000 0.00000 0.00000 0.00013 56 3PY 0.00000 0.00000 0.00000 0.00000 -0.00018 57 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4PX 0.00001 0.00000 0.00005 0.00000 0.00054 59 4PY -0.00004 -0.00005 -0.00008 0.00000 -0.00091 60 4PZ 0.00000 0.00000 0.00000 0.00003 0.00000 61 6 Br 1S -0.00079 0.00179 0.00061 0.00000 -0.00111 62 2S -0.01198 0.00071 0.00038 0.00000 -0.00406 63 3PX 0.03572 0.03723 0.02211 0.00000 -0.00423 64 3PY 0.01054 0.02457 -0.00004 0.00000 0.00245 65 3PZ 0.00000 0.00000 0.00000 0.00823 0.00000 66 4PX 0.06728 0.03519 0.03119 0.00000 -0.00930 67 4PY 0.01904 0.03541 0.00088 0.00000 0.00626 68 4PZ 0.00000 0.00000 0.00000 0.02231 0.00000 69 7 Cl 1S -0.00111 0.00000 0.00230 0.00308 -0.00189 70 2S -0.00689 0.00000 -0.00160 0.00077 -0.00290 71 3PX 0.00000 0.00150 0.00000 0.00000 0.00000 72 3PY 0.00728 0.00000 0.00726 0.01268 -0.00009 73 3PZ 0.00592 0.00000 0.01207 0.00454 -0.00041 74 4PX 0.00000 0.00585 0.00000 0.00000 0.00000 75 4PY 0.02460 0.00000 0.01182 0.02906 -0.00164 76 4PZ 0.01852 0.00000 0.02854 0.00793 -0.00140 77 8 Cl 1S -0.00111 0.00000 0.00230 0.00308 -0.00189 78 2S -0.00689 0.00000 -0.00160 0.00077 -0.00290 79 3PX 0.00000 0.00150 0.00000 0.00000 0.00000 80 3PY 0.00728 0.00000 0.00726 0.01268 -0.00009 81 3PZ 0.00592 0.00000 0.01207 0.00454 -0.00041 82 4PX 0.00000 0.00585 0.00000 0.00000 0.00000 83 4PY 0.02460 0.00000 0.01182 0.02906 -0.00164 84 4PZ 0.01852 0.00000 0.02854 0.00793 -0.00140 11 12 13 14 15 11 4PX 0.02017 12 4PY 0.00000 0.04607 13 4PZ 0.00000 0.00000 0.01880 14 5D 0 0.00000 0.00000 0.00000 0.00925 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.01142 16 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 Al 1S 0.00000 0.00001 0.00000 0.00000 0.00000 20 2S 0.00000 -0.00043 0.00000 0.00000 0.00000 21 2PX -0.00002 0.00000 0.00000 0.00000 0.00000 22 2PY 0.00000 0.00011 0.00000 0.00000 0.00000 23 2PZ 0.00000 0.00000 0.00001 0.00000 0.00000 24 3S 0.00000 0.00786 0.00000 0.00029 0.00000 25 3PX 0.00210 0.00000 0.00000 0.00000 0.00000 26 3PY 0.00000 -0.00326 0.00000 0.00075 0.00000 27 3PZ 0.00000 0.00000 -0.00019 0.00000 0.00000 28 4S 0.00000 -0.01039 0.00000 0.00007 0.00000 29 4PX 0.00065 0.00000 0.00000 0.00000 0.00000 30 4PY 0.00000 -0.00841 0.00000 -0.00009 0.00000 31 4PZ 0.00000 0.00000 0.00078 0.00000 0.00000 32 5D 0 0.00000 -0.00009 0.00000 -0.00006 0.00000 33 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 5D-1 0.00000 0.00000 -0.00017 0.00000 0.00000 35 5D+2 0.00000 0.00014 0.00000 0.00011 0.00000 36 5D-2 0.00015 0.00000 0.00000 0.00000 0.00000 37 3 Cl 1S -0.00348 -0.00026 0.00000 0.00148 0.00000 38 2S -0.00256 -0.00109 0.00000 0.00043 0.00000 39 3PX -0.00161 0.00266 0.00000 0.00314 0.00000 40 3PY 0.00043 0.00686 0.00000 0.00114 0.00000 41 3PZ 0.00000 0.00000 0.00698 0.00000 0.00411 42 4PX -0.00102 0.00766 0.00000 0.00218 0.00000 43 4PY 0.00217 0.02486 0.00000 0.00085 0.00000 44 4PZ 0.00000 0.00000 0.02381 0.00000 0.01143 45 4 Cl 1S 0.00002 0.00009 0.00000 0.00000 0.00000 46 2S -0.00012 -0.00013 0.00000 0.00000 0.00000 47 3PX 0.00000 0.00022 0.00000 0.00000 0.00000 48 3PY 0.00009 -0.00056 0.00000 0.00000 0.00000 49 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 50 4PX 0.00000 0.00090 0.00000 0.00000 0.00000 51 4PY 0.00033 -0.00256 0.00000 -0.00001 0.00000 52 4PZ 0.00000 0.00000 -0.00006 0.00000 0.00000 53 5 Br 1S 0.00001 0.00007 0.00000 0.00000 0.00000 54 2S -0.00002 0.00033 0.00000 0.00000 0.00000 55 3PX 0.00001 0.00020 0.00000 0.00000 0.00000 56 3PY 0.00009 -0.00054 0.00000 0.00000 0.00000 57 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4PX 0.00001 0.00063 0.00000 0.00000 0.00000 59 4PY 0.00025 -0.00194 0.00000 -0.00002 0.00000 60 4PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 61 6 Br 1S -0.00097 0.00014 0.00000 0.00031 0.00000 62 2S -0.00388 -0.00025 0.00000 0.00088 0.00000 63 3PX -0.00334 0.00260 0.00000 0.00273 0.00000 64 3PY 0.00062 0.00668 0.00000 0.00120 0.00000 65 3PZ 0.00000 0.00000 0.00769 0.00000 0.00400 66 4PX -0.00197 0.00566 0.00000 0.00129 0.00000 67 4PY 0.00270 0.01891 0.00000 0.00060 0.00000 68 4PZ 0.00000 0.00000 0.01938 0.00000 0.00861 69 7 Cl 1S 0.00000 -0.00425 -0.00197 0.00038 0.00000 70 2S 0.00000 -0.00759 -0.00449 0.00044 0.00000 71 3PX 0.00288 0.00000 0.00000 0.00000 0.00070 72 3PY 0.00000 -0.00004 -0.00089 0.00158 0.00000 73 3PZ 0.00000 -0.00084 0.00010 0.00002 0.00000 74 4PX 0.00985 0.00000 0.00000 0.00000 0.00282 75 4PY 0.00000 0.00136 -0.00324 0.00369 0.00000 76 4PZ 0.00000 -0.00282 0.00176 0.00049 0.00000 77 8 Cl 1S 0.00000 -0.00425 -0.00197 0.00038 0.00000 78 2S 0.00000 -0.00759 -0.00449 0.00044 0.00000 79 3PX 0.00288 0.00000 0.00000 0.00000 0.00070 80 3PY 0.00000 -0.00004 -0.00089 0.00158 0.00000 81 3PZ 0.00000 -0.00084 0.00010 0.00002 0.00000 82 4PX 0.00985 0.00000 0.00000 0.00000 0.00282 83 4PY 0.00000 0.00136 -0.00324 0.00369 0.00000 84 4PZ 0.00000 -0.00282 0.00176 0.00049 0.00000 16 17 18 19 20 16 5D-1 0.01618 17 5D+2 0.00000 0.02222 18 5D-2 0.00000 0.00000 0.02308 19 2 Al 1S 0.00000 0.00000 0.00000 2.13104 20 2S 0.00000 0.00000 0.00000 -0.13220 2.20369 21 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 22 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S 0.00000 0.00016 0.00000 0.00015 -0.04816 25 3PX 0.00000 0.00000 0.00010 0.00000 0.00000 26 3PY 0.00000 0.00086 0.00000 0.00000 0.00000 27 3PZ -0.00025 0.00000 0.00000 0.00000 0.00000 28 4S 0.00000 0.00009 0.00000 0.00005 -0.00054 29 4PX 0.00000 0.00000 0.00015 0.00000 0.00000 30 4PY 0.00000 0.00014 0.00000 0.00000 0.00000 31 4PZ -0.00017 0.00000 0.00000 0.00000 0.00000 32 5D 0 0.00000 0.00011 0.00000 0.00000 0.00000 33 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 5D-1 -0.00003 0.00000 0.00000 0.00000 0.00000 35 5D+2 0.00000 0.00023 0.00000 0.00000 0.00000 36 5D-2 0.00000 0.00000 0.00006 0.00000 0.00000 37 3 Cl 1S 0.00000 0.00168 0.00372 0.00000 0.00000 38 2S 0.00000 0.00066 0.00185 0.00000 0.00000 39 3PX 0.00000 0.00106 0.01302 0.00000 0.00000 40 3PY 0.00000 0.00779 -0.00019 0.00000 0.00000 41 3PZ 0.00123 0.00000 0.00000 0.00000 0.00000 42 4PX 0.00000 0.00006 0.01269 0.00000 0.00000 43 4PY 0.00000 0.01326 0.00049 0.00000 0.00000 44 4PZ 0.00326 0.00000 0.00000 0.00000 0.00000 45 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 -0.00005 46 2S 0.00000 0.00000 0.00000 0.00000 0.00037 47 3PX 0.00000 0.00000 0.00000 0.00000 -0.00034 48 3PY 0.00000 0.00000 0.00000 0.00000 -0.00011 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4PX 0.00000 0.00000 0.00000 0.00018 -0.00703 51 4PY 0.00000 -0.00001 -0.00001 0.00005 -0.00220 52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 5 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 2S 0.00000 0.00000 0.00000 0.00000 0.00006 55 3PX 0.00000 0.00000 0.00000 0.00000 -0.00060 56 3PY 0.00000 0.00000 0.00000 0.00000 -0.00022 57 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4PX 0.00000 0.00000 0.00000 0.00017 -0.00659 59 4PY 0.00000 -0.00001 -0.00001 0.00005 -0.00231 60 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 6 Br 1S 0.00000 0.00031 0.00091 0.00000 0.00000 62 2S 0.00000 0.00099 0.00304 0.00000 0.00000 63 3PX 0.00000 0.00036 0.01349 0.00000 0.00000 64 3PY 0.00000 0.00774 0.00005 0.00000 0.00000 65 3PZ 0.00141 0.00000 0.00000 0.00000 0.00000 66 4PX 0.00000 0.00001 0.00898 0.00000 0.00000 67 4PY 0.00000 0.00973 0.00013 0.00000 0.00000 68 4PZ 0.00274 0.00000 0.00000 0.00000 0.00000 69 7 Cl 1S 0.00235 0.00058 0.00000 0.00000 0.00000 70 2S 0.00258 0.00072 0.00000 0.00000 0.00013 71 3PX 0.00000 0.00000 0.00098 0.00000 0.00000 72 3PY 0.00470 0.00089 0.00000 0.00000 -0.00004 73 3PZ 0.00388 0.00238 0.00000 0.00000 -0.00003 74 4PX 0.00000 0.00000 0.00356 0.00000 0.00000 75 4PY 0.00649 0.00047 0.00000 0.00005 -0.00221 76 4PZ 0.00549 0.00452 0.00000 0.00004 -0.00172 77 8 Cl 1S 0.00235 0.00058 0.00000 0.00000 0.00000 78 2S 0.00258 0.00072 0.00000 0.00000 0.00013 79 3PX 0.00000 0.00000 0.00098 0.00000 0.00000 80 3PY 0.00470 0.00089 0.00000 0.00000 -0.00004 81 3PZ 0.00388 0.00238 0.00000 0.00000 -0.00003 82 4PX 0.00000 0.00000 0.00356 0.00000 0.00000 83 4PY 0.00649 0.00047 0.00000 0.00005 -0.00221 84 4PZ 0.00549 0.00452 0.00000 0.00004 -0.00172 21 22 23 24 25 21 2PX 2.01117 22 2PY 0.00000 1.99964 23 2PZ 0.00000 0.00000 1.99240 24 3S 0.00000 0.00000 0.00000 0.61124 25 3PX -0.01030 0.00000 0.00000 0.00000 0.28547 26 3PY 0.00000 -0.00225 0.00000 0.00000 0.00000 27 3PZ 0.00000 0.00000 0.00226 0.00000 0.00000 28 4S 0.00000 0.00000 0.00000 -0.03435 0.00000 29 4PX 0.00000 0.00000 0.00000 0.00000 -0.02728 30 4PY 0.00000 -0.00142 0.00000 0.00000 0.00000 31 4PZ 0.00000 0.00000 -0.00132 0.00000 0.00000 32 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 33 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 39 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 4PY 0.00000 0.00000 0.00000 -0.00002 -0.00004 44 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4 Cl 1S -0.00017 -0.00005 0.00000 -0.00103 0.01037 46 2S -0.00032 -0.00007 0.00000 -0.01777 -0.00576 47 3PX -0.00050 -0.00021 0.00000 0.02854 0.03271 48 3PY -0.00022 0.00001 0.00000 0.00690 0.01776 49 3PZ 0.00000 0.00000 -0.00003 0.00000 0.00000 50 4PX -0.00353 -0.00185 0.00000 0.06923 0.04387 51 4PY -0.00199 0.00001 0.00000 0.01588 0.03402 52 4PZ 0.00000 0.00000 -0.00073 0.00000 0.00000 53 5 Br 1S -0.00002 -0.00001 0.00000 -0.00079 0.00179 54 2S -0.00039 -0.00013 0.00000 -0.01198 0.00071 55 3PX -0.00067 -0.00033 0.00000 0.03572 0.03723 56 3PY -0.00035 0.00000 0.00000 0.01054 0.02457 57 3PZ 0.00000 0.00000 -0.00005 0.00000 0.00000 58 4PX -0.00237 -0.00159 0.00000 0.06728 0.03519 59 4PY -0.00173 0.00001 0.00000 0.01904 0.03541 60 4PZ 0.00000 0.00000 -0.00063 0.00000 0.00000 61 6 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 -0.00001 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4PX 0.00000 0.00000 0.00000 0.00001 0.00000 67 4PY 0.00000 0.00000 0.00000 -0.00004 -0.00005 68 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 7 Cl 1S 0.00000 -0.00002 -0.00003 -0.00111 0.00000 70 2S 0.00000 -0.00008 -0.00014 -0.00689 0.00000 71 3PX 0.00000 0.00000 0.00000 0.00000 0.00150 72 3PY 0.00000 -0.00005 -0.00007 0.00728 0.00000 73 3PZ 0.00000 -0.00006 -0.00004 0.00592 0.00000 74 4PX -0.00016 0.00000 0.00000 0.00000 0.00585 75 4PY 0.00000 -0.00083 -0.00144 0.02460 0.00000 76 4PZ 0.00000 -0.00139 -0.00070 0.01852 0.00000 77 8 Cl 1S 0.00000 -0.00002 -0.00003 -0.00111 0.00000 78 2S 0.00000 -0.00008 -0.00014 -0.00689 0.00000 79 3PX 0.00000 0.00000 0.00000 0.00000 0.00150 80 3PY 0.00000 -0.00005 -0.00007 0.00728 0.00000 81 3PZ 0.00000 -0.00006 -0.00004 0.00592 0.00000 82 4PX -0.00016 0.00000 0.00000 0.00000 0.00585 83 4PY 0.00000 -0.00083 -0.00144 0.02460 0.00000 84 4PZ 0.00000 -0.00139 -0.00070 0.01852 0.00000 26 27 28 29 30 26 3PY 0.19120 27 3PZ 0.00000 0.13045 28 4S 0.00000 0.00000 0.02598 29 4PX 0.00000 0.00000 0.00000 0.02017 30 4PY 0.00718 0.00000 0.00000 0.00000 0.04607 31 4PZ 0.00000 0.01004 0.00000 0.00000 0.00000 32 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 33 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 36 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 3 Cl 1S 0.00000 0.00000 0.00004 0.00002 0.00009 38 2S 0.00003 0.00000 -0.00008 -0.00012 -0.00013 39 3PX 0.00000 0.00000 0.00013 0.00000 0.00022 40 3PY 0.00000 0.00000 -0.00024 0.00009 -0.00056 41 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 4PX 0.00004 0.00000 0.00064 0.00000 0.00090 43 4PY -0.00009 0.00000 -0.00145 0.00033 -0.00256 44 4PZ 0.00000 0.00002 0.00000 0.00000 0.00000 45 4 Cl 1S 0.00261 0.00000 -0.00396 -0.00348 -0.00026 46 2S -0.00225 0.00000 -0.00239 -0.00256 -0.00109 47 3PX 0.01618 0.00000 -0.00400 -0.00161 0.00266 48 3PY 0.00005 0.00000 0.00227 0.00043 0.00686 49 3PZ 0.00000 0.00687 0.00000 0.00000 0.00000 50 4PX 0.03010 0.00000 -0.01205 -0.00102 0.00766 51 4PY 0.00169 0.00000 0.00788 0.00217 0.02486 52 4PZ 0.00000 0.02366 0.00000 0.00000 0.00000 53 5 Br 1S 0.00061 0.00000 -0.00111 -0.00097 0.00014 54 2S 0.00038 0.00000 -0.00406 -0.00388 -0.00025 55 3PX 0.02211 0.00000 -0.00423 -0.00334 0.00260 56 3PY -0.00004 0.00000 0.00245 0.00062 0.00668 57 3PZ 0.00000 0.00823 0.00000 0.00000 0.00000 58 4PX 0.03119 0.00000 -0.00930 -0.00197 0.00566 59 4PY 0.00088 0.00000 0.00626 0.00270 0.01891 60 4PZ 0.00000 0.02231 0.00000 0.00000 0.00000 61 6 Br 1S 0.00000 0.00000 0.00003 0.00001 0.00007 62 2S 0.00001 0.00000 0.00011 -0.00002 0.00033 63 3PX 0.00000 0.00000 0.00013 0.00001 0.00020 64 3PY 0.00000 0.00000 -0.00018 0.00009 -0.00054 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4PX 0.00005 0.00000 0.00054 0.00001 0.00063 67 4PY -0.00008 0.00000 -0.00091 0.00025 -0.00194 68 4PZ 0.00000 0.00003 0.00000 0.00000 0.00000 69 7 Cl 1S 0.00230 0.00308 -0.00189 0.00000 -0.00425 70 2S -0.00160 0.00077 -0.00290 0.00000 -0.00759 71 3PX 0.00000 0.00000 0.00000 0.00288 0.00000 72 3PY 0.00726 0.01268 -0.00009 0.00000 -0.00004 73 3PZ 0.01207 0.00454 -0.00041 0.00000 -0.00084 74 4PX 0.00000 0.00000 0.00000 0.00985 0.00000 75 4PY 0.01182 0.02906 -0.00164 0.00000 0.00136 76 4PZ 0.02854 0.00793 -0.00140 0.00000 -0.00282 77 8 Cl 1S 0.00230 0.00308 -0.00189 0.00000 -0.00425 78 2S -0.00160 0.00077 -0.00290 0.00000 -0.00759 79 3PX 0.00000 0.00000 0.00000 0.00288 0.00000 80 3PY 0.00726 0.01268 -0.00009 0.00000 -0.00004 81 3PZ 0.01207 0.00454 -0.00041 0.00000 -0.00084 82 4PX 0.00000 0.00000 0.00000 0.00985 0.00000 83 4PY 0.01182 0.02906 -0.00164 0.00000 0.00136 84 4PZ 0.02854 0.00793 -0.00140 0.00000 -0.00282 31 32 33 34 35 31 4PZ 0.01880 32 5D 0 0.00000 0.00925 33 5D+1 0.00000 0.00000 0.01142 34 5D-1 0.00000 0.00000 0.00000 0.01618 35 5D+2 0.00000 0.00000 0.00000 0.00000 0.02222 36 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 3 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 38 2S 0.00000 0.00000 0.00000 0.00000 0.00000 39 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 40 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 41 3PZ -0.00001 0.00000 0.00000 0.00000 0.00000 42 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 43 4PY 0.00000 -0.00001 0.00000 0.00000 -0.00001 44 4PZ -0.00006 0.00000 0.00000 0.00000 0.00000 45 4 Cl 1S 0.00000 0.00148 0.00000 0.00000 0.00168 46 2S 0.00000 0.00043 0.00000 0.00000 0.00066 47 3PX 0.00000 0.00314 0.00000 0.00000 0.00106 48 3PY 0.00000 0.00114 0.00000 0.00000 0.00779 49 3PZ 0.00698 0.00000 0.00411 0.00123 0.00000 50 4PX 0.00000 0.00218 0.00000 0.00000 0.00006 51 4PY 0.00000 0.00085 0.00000 0.00000 0.01326 52 4PZ 0.02381 0.00000 0.01143 0.00326 0.00000 53 5 Br 1S 0.00000 0.00031 0.00000 0.00000 0.00031 54 2S 0.00000 0.00088 0.00000 0.00000 0.00099 55 3PX 0.00000 0.00273 0.00000 0.00000 0.00036 56 3PY 0.00000 0.00120 0.00000 0.00000 0.00774 57 3PZ 0.00769 0.00000 0.00400 0.00141 0.00000 58 4PX 0.00000 0.00129 0.00000 0.00000 0.00001 59 4PY 0.00000 0.00060 0.00000 0.00000 0.00973 60 4PZ 0.01938 0.00000 0.00861 0.00274 0.00000 61 6 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 67 4PY 0.00000 -0.00002 0.00000 0.00000 -0.00001 68 4PZ -0.00001 0.00000 0.00000 0.00000 0.00000 69 7 Cl 1S -0.00197 0.00038 0.00000 0.00235 0.00058 70 2S -0.00449 0.00044 0.00000 0.00258 0.00072 71 3PX 0.00000 0.00000 0.00070 0.00000 0.00000 72 3PY -0.00089 0.00158 0.00000 0.00470 0.00089 73 3PZ 0.00010 0.00002 0.00000 0.00388 0.00238 74 4PX 0.00000 0.00000 0.00282 0.00000 0.00000 75 4PY -0.00324 0.00369 0.00000 0.00649 0.00047 76 4PZ 0.00176 0.00049 0.00000 0.00549 0.00452 77 8 Cl 1S -0.00197 0.00038 0.00000 0.00235 0.00058 78 2S -0.00449 0.00044 0.00000 0.00258 0.00072 79 3PX 0.00000 0.00000 0.00070 0.00000 0.00000 80 3PY -0.00089 0.00158 0.00000 0.00470 0.00089 81 3PZ 0.00010 0.00002 0.00000 0.00388 0.00238 82 4PX 0.00000 0.00000 0.00282 0.00000 0.00000 83 4PY -0.00324 0.00369 0.00000 0.00649 0.00047 84 4PZ 0.00176 0.00049 0.00000 0.00549 0.00452 36 37 38 39 40 36 5D-2 0.02308 37 3 Cl 1S 0.00000 0.72343 38 2S 0.00000 0.43171 0.37380 39 3PX 0.00000 0.00000 0.00000 0.47682 40 3PY 0.00000 0.00000 0.00000 0.00000 0.52439 41 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 4PX 0.00000 0.00000 0.00000 0.25628 0.00000 43 4PY -0.00001 0.00000 0.00000 0.00000 0.32247 44 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 45 4 Cl 1S 0.00372 0.00000 0.00000 0.00000 0.00000 46 2S 0.00185 0.00000 0.00000 0.00000 0.00000 47 3PX 0.01302 0.00000 0.00000 0.00000 0.00000 48 3PY -0.00019 0.00000 0.00000 0.00000 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4PX 0.01269 0.00000 0.00000 0.00000 0.00000 51 4PY 0.00049 0.00000 0.00000 0.00000 0.00000 52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 5 Br 1S 0.00091 0.00000 0.00000 0.00000 0.00000 54 2S 0.00304 0.00000 0.00000 0.00000 0.00000 55 3PX 0.01349 0.00000 0.00000 0.00000 0.00000 56 3PY 0.00005 0.00000 0.00000 0.00000 0.00000 57 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4PX 0.00898 0.00000 0.00000 0.00000 0.00000 59 4PY 0.00013 0.00000 0.00000 0.00000 0.00000 60 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 6 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00001 0.00011 -0.00003 0.00000 63 3PX 0.00000 0.00000 -0.00012 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00001 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4PX 0.00000 -0.00017 -0.00131 -0.00103 -0.00001 67 4PY -0.00001 0.00000 0.00007 0.00001 -0.00003 68 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 7 Cl 1S 0.00000 0.00000 0.00001 0.00000 0.00000 70 2S 0.00000 0.00001 0.00009 0.00001 -0.00010 71 3PX 0.00098 0.00000 -0.00005 0.00000 0.00000 72 3PY 0.00000 0.00000 -0.00002 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 74 4PX 0.00356 -0.00005 -0.00063 -0.00002 -0.00012 75 4PY 0.00000 -0.00004 -0.00017 -0.00007 -0.00022 76 4PZ 0.00000 0.00000 0.00009 -0.00002 -0.00012 77 8 Cl 1S 0.00000 0.00000 0.00001 0.00000 0.00000 78 2S 0.00000 0.00001 0.00009 0.00001 -0.00010 79 3PX 0.00098 0.00000 -0.00005 0.00000 0.00000 80 3PY 0.00000 0.00000 -0.00002 0.00000 0.00000 81 3PZ 0.00000 0.00000 0.00001 0.00000 0.00000 82 4PX 0.00356 -0.00005 -0.00063 -0.00002 -0.00012 83 4PY 0.00000 -0.00004 -0.00017 -0.00007 -0.00022 84 4PZ 0.00000 0.00000 0.00009 -0.00002 -0.00012 41 42 43 44 45 41 3PZ 0.53667 42 4PX 0.00000 0.34633 43 4PY 0.00000 0.00000 0.49217 44 4PZ 0.35138 0.00000 0.00000 0.56641 45 4 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.72343 46 2S 0.00000 0.00000 0.00000 0.00000 0.43171 47 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 48 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 51 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 53 5 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 54 2S 0.00000 0.00000 0.00000 0.00000 0.00001 55 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 56 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 57 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4PX 0.00000 0.00000 0.00000 0.00000 -0.00017 59 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 60 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 61 6 Br 1S 0.00000 -0.00002 0.00000 0.00000 0.00000 62 2S 0.00000 -0.00058 -0.00003 0.00000 0.00000 63 3PX 0.00000 -0.00092 -0.00001 0.00000 0.00000 64 3PY 0.00000 0.00001 -0.00001 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 -0.00003 0.00000 66 4PX 0.00000 -0.00798 -0.00013 0.00000 0.00000 67 4PY 0.00000 0.00011 -0.00044 0.00000 0.00000 68 4PZ -0.00006 0.00000 0.00000 -0.00096 0.00000 69 7 Cl 1S 0.00000 -0.00002 -0.00008 -0.00007 0.00000 70 2S -0.00006 0.00015 -0.00120 -0.00082 0.00001 71 3PX 0.00000 -0.00002 -0.00013 -0.00003 0.00000 72 3PY 0.00000 -0.00010 -0.00015 -0.00011 0.00000 73 3PZ 0.00000 -0.00002 -0.00010 -0.00001 0.00000 74 4PX -0.00003 -0.00016 -0.00154 -0.00020 -0.00005 75 4PY -0.00015 -0.00062 -0.00201 -0.00168 -0.00004 76 4PZ -0.00002 -0.00009 -0.00129 -0.00009 0.00000 77 8 Cl 1S 0.00000 -0.00002 -0.00008 -0.00007 0.00000 78 2S -0.00006 0.00015 -0.00120 -0.00082 0.00001 79 3PX 0.00000 -0.00002 -0.00013 -0.00003 0.00000 80 3PY 0.00000 -0.00010 -0.00015 -0.00011 0.00000 81 3PZ 0.00000 -0.00002 -0.00010 -0.00001 0.00000 82 4PX -0.00003 -0.00016 -0.00154 -0.00020 -0.00005 83 4PY -0.00015 -0.00062 -0.00201 -0.00168 -0.00004 84 4PZ -0.00002 -0.00009 -0.00129 -0.00009 0.00000 46 47 48 49 50 46 2S 0.37380 47 3PX 0.00000 0.47682 48 3PY 0.00000 0.00000 0.52439 49 3PZ 0.00000 0.00000 0.00000 0.53667 50 4PX 0.00000 0.25628 0.00000 0.00000 0.34633 51 4PY 0.00000 0.00000 0.32247 0.00000 0.00000 52 4PZ 0.00000 0.00000 0.00000 0.35138 0.00000 53 5 Br 1S 0.00000 0.00000 0.00000 0.00000 -0.00002 54 2S 0.00011 -0.00003 0.00000 0.00000 -0.00058 55 3PX -0.00012 0.00000 0.00000 0.00000 -0.00092 56 3PY 0.00001 0.00000 0.00000 0.00000 0.00001 57 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 4PX -0.00131 -0.00103 -0.00001 0.00000 -0.00798 59 4PY 0.00007 0.00001 -0.00003 0.00000 0.00011 60 4PZ 0.00000 0.00000 0.00000 -0.00006 0.00000 61 6 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 67 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 68 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 7 Cl 1S 0.00001 0.00000 0.00000 0.00000 -0.00002 70 2S 0.00009 0.00001 -0.00010 -0.00006 0.00015 71 3PX -0.00005 0.00000 0.00000 0.00000 -0.00002 72 3PY -0.00002 0.00000 0.00000 0.00000 -0.00010 73 3PZ 0.00001 0.00000 0.00000 0.00000 -0.00002 74 4PX -0.00063 -0.00002 -0.00012 -0.00003 -0.00016 75 4PY -0.00017 -0.00007 -0.00022 -0.00015 -0.00062 76 4PZ 0.00009 -0.00002 -0.00012 -0.00002 -0.00009 77 8 Cl 1S 0.00001 0.00000 0.00000 0.00000 -0.00002 78 2S 0.00009 0.00001 -0.00010 -0.00006 0.00015 79 3PX -0.00005 0.00000 0.00000 0.00000 -0.00002 80 3PY -0.00002 0.00000 0.00000 0.00000 -0.00010 81 3PZ 0.00001 0.00000 0.00000 0.00000 -0.00002 82 4PX -0.00063 -0.00002 -0.00012 -0.00003 -0.00016 83 4PY -0.00017 -0.00007 -0.00022 -0.00015 -0.00062 84 4PZ 0.00009 -0.00002 -0.00012 -0.00002 -0.00009 51 52 53 54 55 51 4PY 0.49217 52 4PZ 0.00000 0.56641 53 5 Br 1S 0.00000 0.00000 0.16381 54 2S -0.00003 0.00000 0.31619 1.17777 55 3PX -0.00001 0.00000 0.00000 0.00000 0.49791 56 3PY -0.00001 0.00000 0.00000 0.00000 0.00000 57 3PZ 0.00000 -0.00003 0.00000 0.00000 0.00000 58 4PX -0.00013 0.00000 0.00000 0.00000 0.25816 59 4PY -0.00044 0.00000 0.00000 0.00000 0.00000 60 4PZ 0.00000 -0.00096 0.00000 0.00000 0.00000 61 6 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 67 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 68 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 7 Cl 1S -0.00008 -0.00007 0.00000 0.00000 0.00000 70 2S -0.00120 -0.00082 0.00000 0.00005 0.00000 71 3PX -0.00013 -0.00003 0.00000 -0.00002 0.00000 72 3PY -0.00015 -0.00011 0.00000 -0.00001 0.00000 73 3PZ -0.00010 -0.00001 0.00000 0.00000 0.00000 74 4PX -0.00154 -0.00020 -0.00001 -0.00033 -0.00002 75 4PY -0.00201 -0.00168 0.00000 -0.00010 -0.00014 76 4PZ -0.00129 -0.00009 0.00000 0.00003 -0.00004 77 8 Cl 1S -0.00008 -0.00007 0.00000 0.00000 0.00000 78 2S -0.00120 -0.00082 0.00000 0.00005 0.00000 79 3PX -0.00013 -0.00003 0.00000 -0.00002 0.00000 80 3PY -0.00015 -0.00011 0.00000 -0.00001 0.00000 81 3PZ -0.00010 -0.00001 0.00000 0.00000 0.00000 82 4PX -0.00154 -0.00020 -0.00001 -0.00033 -0.00002 83 4PY -0.00201 -0.00168 0.00000 -0.00010 -0.00014 84 4PZ -0.00129 -0.00009 0.00000 0.00003 -0.00004 56 57 58 59 60 56 3PY 0.55883 57 3PZ 0.00000 0.58126 58 4PX 0.00000 0.00000 0.29657 59 4PY 0.32860 0.00000 0.00000 0.42305 60 4PZ 0.00000 0.36792 0.00000 0.00000 0.50555 61 6 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 67 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 68 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 7 Cl 1S 0.00000 0.00000 -0.00005 -0.00013 -0.00011 70 2S -0.00014 -0.00008 0.00006 -0.00135 -0.00089 71 3PX 0.00000 0.00000 -0.00003 -0.00022 -0.00004 72 3PY 0.00000 0.00000 -0.00019 -0.00024 -0.00016 73 3PZ 0.00000 0.00000 -0.00004 -0.00015 -0.00001 74 4PX -0.00019 -0.00004 -0.00012 -0.00192 -0.00021 75 4PY -0.00031 -0.00019 -0.00103 -0.00225 -0.00172 76 4PZ -0.00016 -0.00002 -0.00019 -0.00145 -0.00008 77 8 Cl 1S 0.00000 0.00000 -0.00005 -0.00013 -0.00011 78 2S -0.00014 -0.00008 0.00006 -0.00135 -0.00089 79 3PX 0.00000 0.00000 -0.00003 -0.00022 -0.00004 80 3PY 0.00000 0.00000 -0.00019 -0.00024 -0.00016 81 3PZ 0.00000 0.00000 -0.00004 -0.00015 -0.00001 82 4PX -0.00019 -0.00004 -0.00012 -0.00192 -0.00021 83 4PY -0.00031 -0.00019 -0.00103 -0.00225 -0.00172 84 4PZ -0.00016 -0.00002 -0.00019 -0.00145 -0.00008 61 62 63 64 65 61 6 Br 1S 0.16381 62 2S 0.31619 1.17777 63 3PX 0.00000 0.00000 0.49791 64 3PY 0.00000 0.00000 0.00000 0.55883 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.58126 66 4PX 0.00000 0.00000 0.25816 0.00000 0.00000 67 4PY 0.00000 0.00000 0.00000 0.32860 0.00000 68 4PZ 0.00000 0.00000 0.00000 0.00000 0.36792 69 7 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00005 0.00000 -0.00014 -0.00008 71 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 72 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4PX -0.00001 -0.00033 -0.00002 -0.00019 -0.00004 75 4PY 0.00000 -0.00010 -0.00014 -0.00031 -0.00019 76 4PZ 0.00000 0.00003 -0.00004 -0.00016 -0.00002 77 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00005 0.00000 -0.00014 -0.00008 79 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 80 3PY 0.00000 -0.00001 0.00000 0.00000 0.00000 81 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 4PX -0.00001 -0.00033 -0.00002 -0.00019 -0.00004 83 4PY 0.00000 -0.00010 -0.00014 -0.00031 -0.00019 84 4PZ 0.00000 0.00003 -0.00004 -0.00016 -0.00002 66 67 68 69 70 66 4PX 0.29657 67 4PY 0.00000 0.42305 68 4PZ 0.00000 0.00000 0.50555 69 7 Cl 1S -0.00005 -0.00013 -0.00011 0.72610 70 2S 0.00006 -0.00135 -0.00089 0.44377 0.39052 71 3PX -0.00003 -0.00022 -0.00004 0.00000 0.00000 72 3PY -0.00019 -0.00024 -0.00016 0.00000 0.00000 73 3PZ -0.00004 -0.00015 -0.00001 0.00000 0.00000 74 4PX -0.00012 -0.00192 -0.00021 0.00000 0.00000 75 4PY -0.00103 -0.00225 -0.00172 0.00000 0.00000 76 4PZ -0.00019 -0.00145 -0.00008 0.00000 0.00000 77 8 Cl 1S -0.00005 -0.00013 -0.00011 0.00000 0.00010 78 2S 0.00006 -0.00135 -0.00089 0.00010 0.00084 79 3PX -0.00003 -0.00022 -0.00004 0.00000 0.00000 80 3PY -0.00019 -0.00024 -0.00016 0.00000 0.00000 81 3PZ -0.00004 -0.00015 -0.00001 -0.00001 -0.00052 82 4PX -0.00012 -0.00192 -0.00021 0.00000 0.00000 83 4PY -0.00103 -0.00225 -0.00172 0.00000 0.00000 84 4PZ -0.00019 -0.00145 -0.00008 -0.00079 -0.00403 71 72 73 74 75 71 3PX 0.56447 72 3PY 0.00000 0.48785 73 3PZ 0.00000 0.00000 0.50819 74 4PX 0.36590 0.00000 0.00000 0.58406 75 4PY 0.00000 0.27834 0.00000 0.00000 0.39457 76 4PZ 0.00000 0.00000 0.30478 0.00000 0.00000 77 8 Cl 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 78 2S 0.00000 0.00000 -0.00052 0.00000 0.00000 79 3PX 0.00000 0.00000 0.00000 -0.00011 0.00000 80 3PY 0.00000 0.00000 0.00000 0.00000 -0.00007 81 3PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 82 4PX -0.00011 0.00000 0.00000 -0.00168 0.00000 83 4PY 0.00000 -0.00007 0.00000 0.00000 -0.00062 84 4PZ 0.00000 0.00000 -0.00337 0.00000 0.00000 76 77 78 79 80 76 4PZ 0.45219 77 8 Cl 1S -0.00079 0.72610 78 2S -0.00403 0.44377 0.39052 79 3PX 0.00000 0.00000 0.00000 0.56447 80 3PY 0.00000 0.00000 0.00000 0.00000 0.48785 81 3PZ -0.00337 0.00000 0.00000 0.00000 0.00000 82 4PX 0.00000 0.00000 0.00000 0.36590 0.00000 83 4PY 0.00000 0.00000 0.00000 0.00000 0.27834 84 4PZ -0.02348 0.00000 0.00000 0.00000 0.00000 81 82 83 84 81 3PZ 0.50819 82 4PX 0.00000 0.58406 83 4PY 0.00000 0.00000 0.39457 84 4PZ 0.30478 0.00000 0.00000 0.45219 Gross orbital populations: 1 1 1 Al 1S 1.99971 2 2S 1.99542 3 2PX 1.98826 4 2PY 1.98713 5 2PZ 1.98710 6 3S 0.85897 7 3PX 0.53243 8 3PY 0.41565 9 3PZ 0.31869 10 4S -0.06693 11 4PX 0.00898 12 4PY 0.08014 13 4PZ 0.06829 14 5D 0 0.03970 15 5D+1 0.04660 16 5D-1 0.07536 17 5D+2 0.08655 18 5D-2 0.09062 19 2 Al 1S 1.99971 20 2S 1.99542 21 2PX 1.98826 22 2PY 1.98713 23 2PZ 1.98710 24 3S 0.85897 25 3PX 0.53243 26 3PY 0.41565 27 3PZ 0.31869 28 4S -0.06693 29 4PX 0.00898 30 4PY 0.08014 31 4PZ 0.06829 32 5D 0 0.03970 33 5D+1 0.04660 34 5D-1 0.07536 35 5D+2 0.08655 36 5D-2 0.09062 37 3 Cl 1S 1.16584 38 2S 0.77374 39 3PX 0.82282 40 3PY 0.88768 41 3PZ 0.90665 42 4PX 0.73353 43 4PY 0.89416 44 4PZ 0.97214 45 4 Cl 1S 1.16584 46 2S 0.77374 47 3PX 0.82282 48 3PY 0.88768 49 3PZ 0.90665 50 4PX 0.73353 51 4PY 0.89416 52 4PZ 0.97214 53 5 Br 1S 0.48122 54 2S 1.47849 55 3PX 0.86004 56 3PY 0.93842 57 3PZ 0.96976 58 4PX 0.67011 59 4PY 0.82282 60 4PZ 0.91845 61 6 Br 1S 0.48122 62 2S 1.47849 63 3PX 0.86004 64 3PY 0.93842 65 3PZ 0.96976 66 4PX 0.67011 67 4PY 0.82282 68 4PZ 0.91845 69 7 Cl 1S 1.16713 70 2S 0.78404 71 3PX 0.94128 72 3PY 0.83057 73 3PZ 0.86347 74 4PX 0.98082 75 4PY 0.78718 76 4PZ 0.83696 77 8 Cl 1S 1.16713 78 2S 0.78404 79 3PX 0.94128 80 3PY 0.83057 81 3PZ 0.86347 82 4PX 0.98082 83 4PY 0.78718 84 4PZ 0.83696 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.273182 -0.018900 0.433360 -0.002844 -0.001328 0.436146 2 Al -0.018900 11.273182 -0.002844 0.433360 0.436146 -0.001328 3 Cl 0.433360 -0.002844 6.763698 0.000000 -0.000002 -0.013546 4 Cl -0.002844 0.433360 0.000000 6.763698 -0.013546 -0.000002 5 Br -0.001328 0.436146 -0.000002 -0.013546 6.746514 -0.000003 6 Br 0.436146 -0.001328 -0.013546 -0.000002 -0.000003 6.746514 7 Cl 0.196528 0.196528 -0.012056 -0.012056 -0.014234 -0.014234 8 Cl 0.196528 0.196528 -0.012056 -0.012056 -0.014234 -0.014234 7 8 1 Al 0.196528 0.196528 2 Al 0.196528 0.196528 3 Cl -0.012056 -0.012056 4 Cl -0.012056 -0.012056 5 Br -0.014234 -0.014234 6 Br -0.014234 -0.014234 7 Cl 6.893528 -0.042544 8 Cl -0.042544 6.893528 Mulliken charges: 1 1 Al 0.487327 2 Al 0.487327 3 Cl -0.156553 4 Cl -0.156553 5 Br -0.139315 6 Br -0.139315 7 Cl -0.191459 8 Cl -0.191459 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.487327 2 Al 0.487327 3 Cl -0.156553 4 Cl -0.156553 5 Br -0.139315 6 Br -0.139315 7 Cl -0.191459 8 Cl -0.191459 APT charges: 1 1 Al 1.874519 2 Al 1.874519 3 Cl -0.587739 4 Cl -0.587739 5 Br -0.512379 6 Br -0.512379 7 Cl -0.774402 8 Cl -0.774402 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.874519 2 Al 1.874519 3 Cl -0.587739 4 Cl -0.587739 5 Br -0.512379 6 Br -0.512379 7 Cl -0.774402 8 Cl -0.774402 Electronic spatial extent (au): = 1744.4196 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -112.8650 YY= -113.3423 ZZ= -103.0982 XY= 2.2186 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0966 YY= -3.5738 ZZ= 6.6703 XY= 2.2186 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1345.4446 YYYY= -3110.8645 ZZZZ= -515.1197 XXXY= -126.3430 XXXZ= 0.0000 YYYX= -126.4798 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -769.3133 XXZZ= -313.3967 YYZZ= -567.8093 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -52.0940 N-N= 3.328120851793D+02 E-N=-1.992150462487D+03 KE= 5.147582539312D+02 Symmetry AG KE= 2.310495022815D+02 Symmetry BG KE= 2.623414331604D+01 Symmetry AU KE= 2.567479666397D+01 Symmetry BU KE= 2.317998116697D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -56.172931 79.222978 2 (BU)--O -56.172915 79.225027 3 (AG)--O -4.262608 10.836559 4 (BU)--O -4.262601 10.838189 5 (BG)--O -2.816396 9.814033 6 (AU)--O -2.816387 9.815238 7 (AG)--O -2.815789 9.805106 8 (BU)--O -2.815777 9.804715 9 (AG)--O -2.813992 9.802030 10 (BU)--O -2.813984 9.803292 11 (AG)--O -0.910712 0.545659 12 (AU)--O -0.884701 0.574255 13 (BU)--O -0.838257 0.585710 14 (AG)--O -0.836320 0.587800 15 (BU)--O -0.787851 0.495747 16 (AG)--O -0.786880 0.497113 17 (BU)--O -0.515915 0.961722 18 (AG)--O -0.502822 0.904609 19 (BG)--O -0.467856 0.878169 20 (BU)--O -0.435665 0.814917 21 (AG)--O -0.432863 0.948837 22 (BU)--O -0.414178 0.942816 23 (AU)--O -0.408643 0.959373 24 (BG)--O -0.403915 0.864403 25 (AG)--O -0.394921 0.873930 26 (BU)--O -0.378649 0.884633 27 (AU)--O -0.361781 0.830944 28 (AG)--O -0.358429 0.816839 29 (BU)--O -0.355108 0.841962 30 (BG)--O -0.353763 0.879701 31 (AU)--O -0.332318 0.657589 32 (AG)--O -0.327459 0.683290 33 (BG)--O -0.327415 0.680766 34 (BU)--O -0.325353 0.701176 35 (AG)--V -0.077380 1.321448 36 (BU)--V -0.053895 1.721637 37 (AU)--V -0.036830 1.011316 38 (BU)--V 0.012391 0.906792 39 (AG)--V 0.017802 0.974608 40 (BG)--V 0.020682 1.084770 41 (BU)--V 0.031625 0.806988 42 (AG)--V 0.052807 0.913766 43 (AG)--V 0.087674 0.862887 44 (BU)--V 0.130685 1.253067 45 (BG)--V 0.132569 1.054174 46 (AU)--V 0.145977 1.035566 47 (BU)--V 0.160521 1.385423 48 (AG)--V 0.178070 1.283082 49 (AG)--V 0.190779 1.303249 50 (BU)--V 0.196454 0.667372 51 (AG)--V 0.330456 1.202389 52 (AU)--V 0.372988 1.238753 53 (BU)--V 0.376260 1.066114 54 (AG)--V 0.376657 1.073340 55 (BG)--V 0.380606 1.320078 56 (BU)--V 0.469295 1.226274 57 (BG)--V 0.474627 1.355975 58 (AG)--V 0.478708 1.377745 59 (BU)--V 0.486343 1.397188 60 (AU)--V 0.493706 1.408354 61 (BG)--V 0.533319 1.219006 62 (AU)--V 0.535485 1.239160 63 (AG)--V 0.556072 1.253335 64 (BU)--V 0.577354 1.254895 65 (BU)--V 0.606896 1.558436 66 (AG)--V 0.608266 1.506796 67 (BG)--V 0.686758 1.609928 68 (AG)--V 0.693788 1.675435 69 (AU)--V 0.696839 1.656384 70 (BU)--V 0.727524 1.763258 71 (BG)--V 0.736624 1.710518 72 (AG)--V 0.741198 1.768051 73 (BU)--V 0.780600 1.721772 74 (BU)--V 0.796675 1.792857 75 (AG)--V 0.796933 1.763092 76 (AU)--V 0.831357 1.756596 77 (BG)--V 0.838779 1.744267 78 (BU)--V 0.927473 1.843354 79 (AG)--V 8.423646 3.005924 80 (BU)--V 8.439711 3.011732 81 (AU)--V 8.558034 3.084728 82 (AG)--V 11.118679 3.736151 83 (BU)--V 19.123381 4.357765 84 (AG)--V 19.366642 4.378090 Total kinetic energy from orbitals= 5.147582539312D+02 Exact polarizability: 109.941 9.693 108.972 0.000 0.000 66.921 Approx polarizability: 153.639 12.461 124.009 0.000 0.000 89.547 ******************************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: trans isomer opt 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 Al 1 S Cor( 1S) 2.00000 -55.53486 2 Al 1 S Cor( 2S) 1.99951 -4.86923 3 Al 1 S Val( 3S) 0.66189 -0.23567 4 Al 1 S Ryd( 4S) 0.00161 0.22315 5 Al 1 px Cor( 2p) 1.99996 -2.81012 6 Al 1 px Val( 3p) 0.35592 0.04152 7 Al 1 px Ryd( 4p) 0.01139 0.25615 8 Al 1 py Cor( 2p) 1.99992 -2.81296 9 Al 1 py Val( 3p) 0.32448 -0.01761 10 Al 1 py Ryd( 4p) 0.00623 0.21713 11 Al 1 pz Cor( 2p) 1.99992 -2.81454 12 Al 1 pz Val( 3p) 0.30370 -0.05729 13 Al 1 pz Ryd( 4p) 0.00366 0.16770 14 Al 1 dxy Ryd( 3d) 0.01543 0.54844 15 Al 1 dxz Ryd( 3d) 0.00896 0.40646 16 Al 1 dyz Ryd( 3d) 0.00959 0.66077 17 Al 1 dx2y2 Ryd( 3d) 0.01487 0.53643 18 Al 1 dz2 Ryd( 3d) 0.00570 0.49778 19 Al 2 S Cor( 1S) 2.00000 -55.53486 20 Al 2 S Cor( 2S) 1.99951 -4.86923 21 Al 2 S Val( 3S) 0.66189 -0.23567 22 Al 2 S Ryd( 4S) 0.00161 0.22315 23 Al 2 px Cor( 2p) 1.99996 -2.81012 24 Al 2 px Val( 3p) 0.35592 0.04152 25 Al 2 px Ryd( 4p) 0.01139 0.25615 26 Al 2 py Cor( 2p) 1.99992 -2.81296 27 Al 2 py Val( 3p) 0.32448 -0.01761 28 Al 2 py Ryd( 4p) 0.00623 0.21713 29 Al 2 pz Cor( 2p) 1.99992 -2.81454 30 Al 2 pz Val( 3p) 0.30370 -0.05729 31 Al 2 pz Ryd( 4p) 0.00366 0.16770 32 Al 2 dxy Ryd( 3d) 0.01543 0.54844 33 Al 2 dxz Ryd( 3d) 0.00896 0.40646 34 Al 2 dyz Ryd( 3d) 0.00959 0.66077 35 Al 2 dx2y2 Ryd( 3d) 0.01487 0.53643 36 Al 2 dz2 Ryd( 3d) 0.00570 0.49778 37 Cl 3 S Val( 3S) 1.88783 -0.75881 38 Cl 3 S Ryd( 4S) 0.00032 8.15797 39 Cl 3 px Val( 3p) 1.77883 -0.36640 40 Cl 3 px Ryd( 4p) 0.00061 0.87648 41 Cl 3 py Val( 3p) 1.88246 -0.34792 42 Cl 3 py Ryd( 4p) 0.00025 0.86081 43 Cl 3 pz Val( 3p) 1.91707 -0.34335 44 Cl 3 pz Ryd( 4p) 0.00023 0.73406 45 Cl 4 S Val( 3S) 1.88783 -0.75881 46 Cl 4 S Ryd( 4S) 0.00032 8.15797 47 Cl 4 px Val( 3p) 1.77883 -0.36640 48 Cl 4 px Ryd( 4p) 0.00061 0.87648 49 Cl 4 py Val( 3p) 1.88246 -0.34792 50 Cl 4 py Ryd( 4p) 0.00025 0.86081 51 Cl 4 pz Val( 3p) 1.91707 -0.34335 52 Cl 4 pz Ryd( 4p) 0.00023 0.73406 53 Br 5 S Val( 4S) 1.88898 -0.71650 54 Br 5 S Ryd( 5S) 0.00009 18.91608 55 Br 5 px Val( 4p) 1.71922 -0.33297 56 Br 5 px Ryd( 5p) 0.00096 0.57356 57 Br 5 py Val( 4p) 1.85267 -0.32086 58 Br 5 py Ryd( 5p) 0.00042 0.60423 59 Br 5 pz Val( 4p) 1.91522 -0.31747 60 Br 5 pz Ryd( 5p) 0.00038 0.54615 61 Br 6 S Val( 4S) 1.88898 -0.71650 62 Br 6 S Ryd( 5S) 0.00009 18.91608 63 Br 6 px Val( 4p) 1.71922 -0.33297 64 Br 6 px Ryd( 5p) 0.00096 0.57356 65 Br 6 py Val( 4p) 1.85267 -0.32086 66 Br 6 py Ryd( 5p) 0.00042 0.60423 67 Br 6 pz Val( 4p) 1.91522 -0.31747 68 Br 6 pz Ryd( 5p) 0.00038 0.54615 69 Cl 7 S Val( 3S) 1.86827 -0.81036 70 Cl 7 S Ryd( 4S) 0.00086 8.85332 71 Cl 7 px Val( 3p) 1.94939 -0.39419 72 Cl 7 px Ryd( 4p) 0.00017 0.73073 73 Cl 7 py Val( 3p) 1.76352 -0.41545 74 Cl 7 py Ryd( 4p) 0.00014 0.86976 75 Cl 7 pz Val( 3p) 1.84920 -0.41646 76 Cl 7 pz Ryd( 4p) 0.00018 1.02758 77 Cl 8 S Val( 3S) 1.86827 -0.81036 78 Cl 8 S Ryd( 4S) 0.00086 8.85332 79 Cl 8 px Val( 3p) 1.94939 -0.39419 80 Cl 8 px Ryd( 4p) 0.00017 0.73073 81 Cl 8 py Val( 3p) 1.76352 -0.41545 82 Cl 8 py Ryd( 4p) 0.00014 0.86976 83 Cl 8 pz Val( 3p) 1.84920 -0.41646 84 Cl 8 pz Ryd( 4p) 0.00018 1.02758 [ 96 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.27727 9.99931 1.64599 0.07743 11.72273 Al 2 1.27727 9.99931 1.64599 0.07743 11.72273 Cl 3 -0.46760 10.00000 7.46618 0.00142 17.46760 Cl 4 -0.46760 10.00000 7.46618 0.00142 17.46760 Br 5 -0.37794 28.00000 7.37609 0.00185 35.37794 Br 6 -0.37794 28.00000 7.37609 0.00185 35.37794 Cl 7 -0.43173 10.00000 7.43037 0.00136 17.43173 Cl 8 -0.43173 10.00000 7.43037 0.00136 17.43173 ======================================================================= * Total * 0.00000 115.99862 47.83727 0.16411 164.00000 Natural Population -------------------------------------------------------- Effective Core 96.00000 Core 19.99862 ( 99.9931% of 20) Valence 47.83727 ( 99.6610% of 48) Natural Minimal Basis 163.83589 ( 99.8999% of 164) Natural Rydberg Basis 0.16411 ( 0.1001% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.66)3p( 0.98)3d( 0.05)4p( 0.02) Al 2 [core]3S( 0.66)3p( 0.98)3d( 0.05)4p( 0.02) Cl 3 [core]3S( 1.89)3p( 5.58) Cl 4 [core]3S( 1.89)3p( 5.58) Br 5 [core]4S( 1.89)4p( 5.49) Br 6 [core]4S( 1.89)4p( 5.49) Cl 7 [core]3S( 1.87)3p( 5.56) Cl 8 [core]3S( 1.87)3p( 5.56) 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) 1.90 162.87260 1.12740 10 8 0 16 0 4 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 96.00000 Core 19.99861 ( 99.993% of 20) Valence Lewis 46.87399 ( 97.654% of 48) ================== ============================ Total Lewis 162.87260 ( 99.313% of 164) ----------------------------------------------------- Valence non-Lewis 0.93598 ( 0.571% of 164) Rydberg non-Lewis 0.19142 ( 0.117% of 164) ================== ============================ Total non-Lewis 1.12740 ( 0.687% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97275) BD ( 1)Al 1 -Cl 3 ( 17.38%) 0.4169*Al 1 s( 30.05%)p 2.22( 66.85%)d 0.10( 3.10%) 0.0000 -0.0001 0.5480 -0.0136 0.0000 -0.6990 -0.0559 0.0000 0.4197 0.0239 0.0000 0.0000 0.0000 -0.1266 0.0000 0.0000 0.0969 -0.0750 ( 82.62%) 0.9090*Cl 3 s( 27.46%)p 2.64( 72.54%) 0.5239 0.0084 0.7504 0.0176 -0.4024 -0.0074 0.0000 0.0000 2. (1.96562) BD ( 1)Al 1 -Br 6 ( 21.47%) 0.4634*Al 1 s( 30.53%)p 2.19( 66.72%)d 0.09( 2.75%) 0.0000 0.0001 -0.5523 0.0161 0.0000 -0.6863 -0.0698 -0.0001 -0.4357 -0.0381 0.0000 0.0000 0.0000 -0.1269 0.0000 0.0000 -0.0817 0.0685 ( 78.53%) 0.8862*Br 6 s( 21.30%)p 3.70( 78.70%) -0.4615 0.0034 0.7654 0.0236 0.4479 0.0116 0.0000 0.0000 3. (1.96561) BD ( 1)Al 1 -Cl 7 ( 11.81%) 0.3436*Al 1 s( 19.68%)p 3.93( 77.24%)d 0.16( 3.09%) 0.0000 -0.0010 0.4428 0.0259 0.0000 0.0043 -0.0032 0.0003 -0.5418 -0.0190 0.0002 0.6906 0.0395 -0.0004 0.0017 -0.1468 -0.0848 0.0462 ( 88.19%) 0.9391*Cl 7 s( 23.14%)p 3.32( 76.86%) 0.4810 0.0073 0.0005 -0.0002 0.7071 -0.0005 -0.5183 -0.0012 4. (1.96561) BD ( 1)Al 1 -Cl 8 ( 11.81%) 0.3436*Al 1 s( 19.68%)p 3.93( 77.24%)d 0.16( 3.09%) 0.0000 -0.0010 0.4428 0.0259 0.0000 0.0043 -0.0032 0.0003 -0.5418 -0.0190 -0.0002 -0.6906 -0.0395 -0.0004 -0.0017 0.1468 -0.0848 0.0462 ( 88.19%) 0.9391*Cl 8 s( 23.14%)p 3.32( 76.86%) 0.4810 0.0073 0.0005 -0.0002 0.7071 -0.0005 0.5183 0.0012 5. (1.97275) BD ( 1)Al 2 -Cl 4 ( 17.38%) 0.4169*Al 2 s( 30.05%)p 2.22( 66.85%)d 0.10( 3.10%) 0.0000 0.0001 -0.5480 0.0136 0.0000 -0.6990 -0.0559 0.0000 0.4197 0.0239 0.0000 0.0000 0.0000 0.1266 0.0000 0.0000 -0.0969 0.0750 ( 82.62%) 0.9090*Cl 4 s( 27.46%)p 2.64( 72.54%) -0.5239 -0.0084 0.7504 0.0176 -0.4024 -0.0074 0.0000 0.0000 6. (1.96562) BD ( 1)Al 2 -Br 5 ( 21.47%) 0.4634*Al 2 s( 30.53%)p 2.19( 66.72%)d 0.09( 2.75%) 0.0000 -0.0001 0.5523 -0.0161 0.0000 -0.6863 -0.0698 -0.0001 -0.4357 -0.0381 0.0000 0.0000 0.0000 0.1269 0.0000 0.0000 0.0817 -0.0685 ( 78.53%) 0.8862*Br 5 s( 21.30%)p 3.70( 78.70%) 0.4615 -0.0034 0.7654 0.0236 0.4479 0.0116 0.0000 0.0000 7. (1.96561) BD ( 1)Al 2 -Cl 7 ( 11.81%) 0.3436*Al 2 s( 19.68%)p 3.93( 77.24%)d 0.16( 3.09%) 0.0000 0.0010 -0.4428 -0.0259 0.0000 0.0043 -0.0032 0.0003 -0.5418 -0.0190 -0.0002 -0.6906 -0.0395 0.0004 0.0017 -0.1468 0.0848 -0.0462 ( 88.19%) 0.9391*Cl 7 s( 23.14%)p 3.32( 76.86%) -0.4810 -0.0073 0.0005 -0.0002 0.7071 -0.0005 0.5183 0.0012 8. (1.96561) BD ( 1)Al 2 -Cl 8 ( 11.81%) 0.3436*Al 2 s( 19.68%)p 3.93( 77.24%)d 0.16( 3.09%) 0.0000 0.0010 -0.4428 -0.0259 0.0000 0.0043 -0.0032 0.0003 -0.5418 -0.0190 0.0002 0.6906 0.0395 0.0004 -0.0017 0.1468 0.0848 -0.0462 ( 88.19%) 0.9391*Cl 8 s( 23.14%)p 3.32( 76.86%) -0.4810 -0.0073 0.0005 -0.0002 0.7071 -0.0005 -0.5183 -0.0012 9. (2.00000) CR ( 1)Al 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99951) CR ( 2)Al 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0001 11. (1.99996) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99992) CR ( 4)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99991) CR ( 5)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 14. (2.00000) CR ( 1)Al 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99951) CR ( 2)Al 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0010 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0001 16. (1.99996) CR ( 3)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99992) CR ( 4)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99991) CR ( 5)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 19. (1.97983) LP ( 1)Cl 3 s( 72.53%)p 0.38( 27.47%) 0.8516 -0.0046 -0.4693 -0.0031 0.2333 0.0013 0.0000 0.0000 20. (1.92513) LP ( 2)Cl 3 s( 0.02%)p99.99( 99.98%) 0.0138 -0.0006 0.4650 -0.0033 0.8852 -0.0060 0.0000 0.0000 21. (1.91721) LP ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0087 22. (1.97983) LP ( 1)Cl 4 s( 72.53%)p 0.38( 27.47%) 0.8516 -0.0046 0.4693 0.0031 -0.2333 -0.0013 0.0000 0.0000 23. (1.92513) LP ( 2)Cl 4 s( 0.02%)p99.99( 99.98%) 0.0138 -0.0006 -0.4650 0.0033 -0.8852 0.0060 0.0000 0.0000 24. (1.91721) LP ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0087 25. (1.97805) LP ( 1)Br 5 s( 78.65%)p 0.27( 21.35%) 0.8869 0.0016 -0.4099 -0.0024 -0.2132 -0.0013 0.0000 0.0000 26. (1.92341) LP ( 2)Br 5 s( 0.04%)p99.99( 99.96%) 0.0204 0.0000 0.4957 -0.0045 -0.8682 0.0080 0.0000 0.0000 27. (1.91547) LP ( 3)Br 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0112 28. (1.97805) LP ( 1)Br 6 s( 78.65%)p 0.27( 21.35%) 0.8869 0.0016 0.4099 0.0024 0.2132 0.0013 0.0000 0.0000 29. (1.92341) LP ( 2)Br 6 s( 0.04%)p99.99( 99.96%) 0.0204 0.0000 -0.4957 0.0045 0.8682 -0.0080 0.0000 0.0000 30. (1.91547) LP ( 3)Br 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0112 31. (1.97893) LP ( 1)Cl 7 s( 53.75%)p 0.86( 46.25%) 0.7330 -0.0100 0.0000 0.0000 0.0000 0.0000 0.6801 -0.0006 32. (1.94939) LP ( 2)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0010 -0.0007 0.0001 0.0000 0.0000 33. (1.97893) LP ( 1)Cl 8 s( 53.75%)p 0.86( 46.25%) 0.7330 -0.0100 0.0000 0.0000 0.0000 0.0000 -0.6801 0.0006 34. (1.94939) LP ( 2)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0010 -0.0007 0.0001 0.0000 0.0000 35. (0.02713) RY*( 1)Al 1 s( 0.63%)p46.15( 28.86%)d99.99( 70.52%) 0.0000 0.0000 0.0374 0.0697 0.0000 0.0683 -0.2626 0.0000 0.1903 -0.4228 0.0000 0.0000 0.0000 -0.2830 0.0000 0.0000 -0.7449 0.2649 36. (0.02344) RY*( 2)Al 1 s( 0.02%)p99.99( 37.04%)d99.99( 62.94%) 0.0000 0.0000 0.0122 -0.0019 0.0000 -0.1832 0.5664 0.0000 0.0748 -0.1022 0.0000 0.0000 0.0000 0.6963 0.0000 0.0000 -0.3614 0.1182 37. (0.02125) RY*( 3)Al 1 s( 0.00%)p 1.00( 18.95%)d 4.28( 81.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2129 -0.3797 0.0000 -0.0409 0.8993 0.0000 0.0000 38. (0.00897) RY*( 4)Al 1 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0083 0.0490 0.0000 0.9967 0.0640 0.0000 0.0000 39. (0.00464) RY*( 5)Al 1 s( 1.45%)p38.58( 55.87%)d29.48( 42.69%) 0.0000 0.0000 0.0065 0.1202 0.0000 -0.0449 -0.7384 0.0000 0.0078 -0.1065 0.0000 0.0000 0.0000 0.6231 0.0000 0.0000 0.1418 0.1359 40. (0.00405) RY*( 6)Al 1 s( 12.98%)p 2.69( 34.86%)d 4.02( 52.16%) 0.0000 0.0000 0.0146 0.3599 0.0000 0.0069 0.2366 0.0000 0.0149 -0.5407 0.0000 0.0000 0.0000 -0.1061 0.0000 0.0000 0.4881 0.5217 41. (0.00201) RY*( 7)Al 1 s( 3.38%)p10.65( 36.04%)d17.91( 60.57%) 0.0000 0.0000 -0.0220 0.1826 0.0000 -0.0003 0.0226 0.0000 -0.0602 -0.5969 0.0000 0.0000 0.0000 0.0516 0.0000 0.0000 0.0360 -0.7757 42. (0.00190) RY*( 8)Al 1 s( 0.00%)p 1.00( 85.11%)d 0.17( 14.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0281 0.9221 0.0000 -0.0699 0.3795 0.0000 0.0000 43. (0.00071) RY*( 9)Al 1 s( 81.62%)p 0.18( 14.98%)d 0.04( 3.40%) 0.0000 0.0000 -0.0124 0.9033 0.0000 -0.0008 0.0214 0.0000 0.0359 0.3848 0.0000 0.0000 0.0000 -0.0274 0.0000 0.0000 -0.1561 -0.0943 44. (0.02713) RY*( 1)Al 2 s( 0.63%)p46.15( 28.86%)d99.99( 70.52%) 0.0000 0.0000 0.0374 0.0697 0.0000 -0.0683 0.2626 0.0000 -0.1903 0.4228 0.0000 0.0000 0.0000 -0.2830 0.0000 0.0000 -0.7449 0.2649 45. (0.02344) RY*( 2)Al 2 s( 0.02%)p99.99( 37.04%)d99.99( 62.94%) 0.0000 0.0000 0.0122 -0.0019 0.0000 0.1832 -0.5664 0.0000 -0.0748 0.1022 0.0000 0.0000 0.0000 0.6963 0.0000 0.0000 -0.3614 0.1182 46. (0.02125) RY*( 3)Al 2 s( 0.00%)p 1.00( 18.95%)d 4.28( 81.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2129 0.3797 0.0000 -0.0409 0.8993 0.0000 0.0000 47. (0.00897) RY*( 4)Al 2 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0083 -0.0490 0.0000 0.9967 0.0640 0.0000 0.0000 48. (0.00464) RY*( 5)Al 2 s( 1.45%)p38.58( 55.87%)d29.48( 42.69%) 0.0000 0.0000 0.0065 0.1202 0.0000 0.0449 0.7384 0.0000 -0.0078 0.1065 0.0000 0.0000 0.0000 0.6231 0.0000 0.0000 0.1418 0.1359 49. (0.00405) RY*( 6)Al 2 s( 12.98%)p 2.69( 34.86%)d 4.02( 52.16%) 0.0000 0.0000 0.0146 0.3599 0.0000 -0.0069 -0.2366 0.0000 -0.0149 0.5407 0.0000 0.0000 0.0000 -0.1061 0.0000 0.0000 0.4881 0.5217 50. (0.00201) RY*( 7)Al 2 s( 3.38%)p10.65( 36.04%)d17.91( 60.57%) 0.0000 0.0000 -0.0220 0.1826 0.0000 0.0003 -0.0226 0.0000 0.0602 0.5969 0.0000 0.0000 0.0000 0.0516 0.0000 0.0000 0.0360 -0.7757 51. (0.00190) RY*( 8)Al 2 s( 0.00%)p 1.00( 85.11%)d 0.17( 14.89%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0281 0.9221 0.0000 0.0699 -0.3795 0.0000 0.0000 52. (0.00071) RY*( 9)Al 2 s( 81.62%)p 0.18( 14.98%)d 0.04( 3.40%) 0.0000 0.0000 -0.0124 0.9033 0.0000 0.0008 -0.0214 0.0000 -0.0359 -0.3848 0.0000 0.0000 0.0000 -0.0274 0.0000 0.0000 -0.1561 -0.0943 53. (0.00021) RY*( 1)Cl 3 s( 64.39%)p 0.55( 35.61%) 0.0038 0.8025 0.0028 -0.5284 -0.0011 0.2771 0.0000 0.0000 54. (0.00009) RY*( 2)Cl 3 s( 0.00%)p 1.00(100.00%) 55. (0.00008) RY*( 3)Cl 3 s( 0.45%)p99.99( 99.55%) 56. (0.00002) RY*( 4)Cl 3 s( 35.15%)p 1.85( 64.85%) 57. (0.00021) RY*( 1)Cl 4 s( 64.39%)p 0.55( 35.61%) 0.0038 0.8025 -0.0028 0.5284 0.0011 -0.2771 0.0000 0.0000 58. (0.00009) RY*( 2)Cl 4 s( 0.00%)p 1.00(100.00%) 59. (0.00008) RY*( 3)Cl 4 s( 0.45%)p99.99( 99.55%) 60. (0.00002) RY*( 4)Cl 4 s( 35.15%)p 1.85( 64.85%) 61. (0.00014) RY*( 1)Br 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0112 0.9999 62. (0.00007) RY*( 2)Br 5 s( 0.30%)p99.99( 99.70%) 63. (0.00008) RY*( 3)Br 5 s( 73.03%)p 0.37( 26.97%) 64. (0.00003) RY*( 4)Br 5 s( 26.67%)p 2.75( 73.33%) 65. (0.00014) RY*( 1)Br 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0112 0.9999 66. (0.00007) RY*( 2)Br 6 s( 0.30%)p99.99( 99.70%) 67. (0.00008) RY*( 3)Br 6 s( 73.03%)p 0.37( 26.97%) 68. (0.00003) RY*( 4)Br 6 s( 26.67%)p 2.75( 73.33%) 69. (0.00057) RY*( 1)Cl 7 s( 69.80%)p 0.43( 30.20%) 0.0011 0.8355 0.0000 0.0000 0.0000 0.0000 0.0116 0.5494 70. (0.00018) RY*( 2)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0009 0.8865 0.0006 0.4627 0.0000 0.0000 71. (0.00013) RY*( 3)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0004 -0.4627 0.0005 0.8865 0.0000 0.0000 72. (0.00002) RY*( 4)Cl 7 s( 30.18%)p 2.31( 69.82%) 73. (0.00057) RY*( 1)Cl 8 s( 69.80%)p 0.43( 30.20%) 0.0011 0.8355 0.0000 0.0000 0.0000 0.0000 -0.0116 -0.5494 74. (0.00018) RY*( 2)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0009 0.8865 0.0006 0.4627 0.0000 0.0000 75. (0.00013) RY*( 3)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0004 -0.4627 0.0005 0.8865 0.0000 0.0000 76. (0.00002) RY*( 4)Cl 8 s( 30.18%)p 2.31( 69.82%) 77. (0.08714) BD*( 1)Al 1 -Cl 3 ( 82.62%) 0.9090*Al 1 s( 30.05%)p 2.22( 66.85%)d 0.10( 3.10%) 0.0000 -0.0001 0.5480 -0.0136 0.0000 -0.6990 -0.0559 0.0000 0.4197 0.0239 0.0000 0.0000 0.0000 -0.1266 0.0000 0.0000 0.0969 -0.0750 ( 17.38%) -0.4169*Cl 3 s( 27.46%)p 2.64( 72.54%) 0.5239 0.0084 0.7504 0.0176 -0.4024 -0.0074 0.0000 0.0000 78. (0.08002) BD*( 1)Al 1 -Br 6 ( 78.53%) 0.8862*Al 1 s( 30.53%)p 2.19( 66.72%)d 0.09( 2.75%) 0.0000 0.0001 -0.5523 0.0161 0.0000 -0.6863 -0.0698 -0.0001 -0.4357 -0.0381 0.0000 0.0000 0.0000 -0.1269 0.0000 0.0000 -0.0817 0.0685 ( 21.47%) -0.4634*Br 6 s( 21.30%)p 3.70( 78.70%) -0.4615 0.0034 0.7654 0.0236 0.4479 0.0116 0.0000 0.0000 79. (0.15042) BD*( 1)Al 1 -Cl 7 ( 88.19%) 0.9391*Al 1 s( 19.68%)p 3.93( 77.24%)d 0.16( 3.09%) 0.0000 -0.0010 0.4428 0.0259 0.0000 0.0043 -0.0032 0.0003 -0.5418 -0.0190 0.0002 0.6906 0.0395 -0.0004 0.0017 -0.1468 -0.0848 0.0462 ( 11.81%) -0.3436*Cl 7 s( 23.14%)p 3.32( 76.86%) 0.4810 0.0073 0.0005 -0.0002 0.7071 -0.0005 -0.5183 -0.0012 80. (0.15042) BD*( 1)Al 1 -Cl 8 ( 88.19%) 0.9391*Al 1 s( 19.68%)p 3.93( 77.24%)d 0.16( 3.09%) 0.0000 -0.0010 0.4428 0.0259 0.0000 0.0043 -0.0032 0.0003 -0.5418 -0.0190 -0.0002 -0.6906 -0.0395 -0.0004 -0.0017 0.1468 -0.0848 0.0462 ( 11.81%) -0.3436*Cl 8 s( 23.14%)p 3.32( 76.86%) 0.4810 0.0073 0.0005 -0.0002 0.7071 -0.0005 0.5183 0.0012 81. (0.08714) BD*( 1)Al 2 -Cl 4 ( 82.62%) 0.9090*Al 2 s( 30.05%)p 2.22( 66.85%)d 0.10( 3.10%) 0.0000 0.0001 -0.5480 0.0136 0.0000 -0.6990 -0.0559 0.0000 0.4197 0.0239 0.0000 0.0000 0.0000 0.1266 0.0000 0.0000 -0.0969 0.0750 ( 17.38%) -0.4169*Cl 4 s( 27.46%)p 2.64( 72.54%) -0.5239 -0.0084 0.7504 0.0176 -0.4024 -0.0074 0.0000 0.0000 82. (0.08002) BD*( 1)Al 2 -Br 5 ( 78.53%) 0.8862*Al 2 s( 30.53%)p 2.19( 66.72%)d 0.09( 2.75%) 0.0000 -0.0001 0.5523 -0.0161 0.0000 -0.6863 -0.0698 -0.0001 -0.4357 -0.0381 0.0000 0.0000 0.0000 0.1269 0.0000 0.0000 0.0817 -0.0685 ( 21.47%) -0.4634*Br 5 s( 21.30%)p 3.70( 78.70%) 0.4615 -0.0034 0.7654 0.0236 0.4479 0.0116 0.0000 0.0000 83. (0.15042) BD*( 1)Al 2 -Cl 7 ( 88.19%) 0.9391*Al 2 s( 19.68%)p 3.93( 77.24%)d 0.16( 3.09%) 0.0000 0.0010 -0.4428 -0.0259 0.0000 0.0043 -0.0032 0.0003 -0.5418 -0.0190 -0.0002 -0.6906 -0.0395 0.0004 0.0017 -0.1468 0.0848 -0.0462 ( 11.81%) -0.3436*Cl 7 s( 23.14%)p 3.32( 76.86%) -0.4810 -0.0073 0.0005 -0.0002 0.7071 -0.0005 0.5183 0.0012 84. (0.15042) BD*( 1)Al 2 -Cl 8 ( 88.19%) 0.9391*Al 2 s( 19.68%)p 3.93( 77.24%)d 0.16( 3.09%) 0.0000 0.0010 -0.4428 -0.0259 0.0000 0.0043 -0.0032 0.0003 -0.5418 -0.0190 0.0002 0.6906 0.0395 0.0004 -0.0017 0.1468 0.0848 -0.0462 ( 11.81%) -0.3436*Cl 8 s( 23.14%)p 3.32( 76.86%) -0.4810 -0.0073 0.0005 -0.0002 0.7071 -0.0005 -0.5183 -0.0012 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)Al 1 -Cl 3 90.0 152.3 90.0 149.6 2.7 -- -- -- 2. BD ( 1)Al 1 -Br 6 90.0 29.7 90.0 32.1 2.4 -- -- -- 3. BD ( 1)Al 1 -Cl 7 45.9 270.0 37.5 270.1 8.4 126.3 90.0 7.8 4. BD ( 1)Al 1 -Cl 8 134.1 270.0 142.5 270.1 8.4 53.7 90.0 7.8 5. BD ( 1)Al 2 -Cl 4 90.0 332.3 90.0 329.6 2.7 -- -- -- 6. BD ( 1)Al 2 -Br 5 90.0 209.7 90.0 212.1 2.4 -- -- -- 7. BD ( 1)Al 2 -Cl 7 45.9 90.0 37.5 90.1 8.4 126.3 270.0 7.8 8. BD ( 1)Al 2 -Cl 8 134.1 90.0 142.5 90.1 8.4 53.7 270.0 7.8 19. LP ( 1)Cl 3 -- -- 90.0 153.6 -- -- -- -- 20. LP ( 2)Cl 3 -- -- 90.0 62.3 -- -- -- -- 21. LP ( 3)Cl 3 -- -- 0.0 0.0 -- -- -- -- 22. LP ( 1)Cl 4 -- -- 90.0 333.6 -- -- -- -- 23. LP ( 2)Cl 4 -- -- 90.0 242.3 -- -- -- -- 24. LP ( 3)Cl 4 -- -- 0.0 0.0 -- -- -- -- 26. LP ( 2)Br 5 -- -- 90.0 299.7 -- -- -- -- 27. LP ( 3)Br 5 -- -- 0.0 0.0 -- -- -- -- 29. LP ( 2)Br 6 -- -- 90.0 119.7 -- -- -- -- 30. LP ( 3)Br 6 -- -- 0.0 0.0 -- -- -- -- 31. LP ( 1)Cl 7 -- -- 0.0 0.0 -- -- -- -- 32. LP ( 2)Cl 7 -- -- 90.0 0.0 -- -- -- -- 33. LP ( 1)Cl 8 -- -- 180.0 0.0 -- -- -- -- 34. LP ( 2)Cl 8 -- -- 90.0 0.0 -- -- -- -- 79. BD*( 1)Al 1 -Cl 7 45.9 270.0 37.5 270.1 8.4 126.3 90.0 7.8 80. BD*( 1)Al 1 -Cl 8 134.1 270.0 142.5 270.1 8.4 53.7 90.0 7.8 83. BD*( 1)Al 2 -Cl 7 45.9 90.0 37.5 90.1 8.4 126.3 270.0 7.8 84. BD*( 1)Al 2 -Cl 8 134.1 90.0 142.5 90.1 8.4 53.7 270.0 7.8 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)Al 1 -Cl 3 / 78. BD*( 1)Al 1 -Br 6 1.53 0.71 0.030 1. BD ( 1)Al 1 -Cl 3 / 79. BD*( 1)Al 1 -Cl 7 2.65 0.63 0.038 1. BD ( 1)Al 1 -Cl 3 / 80. BD*( 1)Al 1 -Cl 8 2.65 0.63 0.038 2. BD ( 1)Al 1 -Br 6 / 77. BD*( 1)Al 1 -Cl 3 2.30 0.67 0.036 2. BD ( 1)Al 1 -Br 6 / 79. BD*( 1)Al 1 -Cl 7 2.97 0.56 0.038 2. BD ( 1)Al 1 -Br 6 / 80. BD*( 1)Al 1 -Cl 8 2.97 0.56 0.038 3. BD ( 1)Al 1 -Cl 7 / 44. RY*( 1)Al 2 0.53 1.11 0.022 3. BD ( 1)Al 1 -Cl 7 / 49. RY*( 6)Al 2 0.57 0.91 0.021 3. BD ( 1)Al 1 -Cl 7 / 77. BD*( 1)Al 1 -Cl 3 1.70 0.71 0.031 3. BD ( 1)Al 1 -Cl 7 / 78. BD*( 1)Al 1 -Br 6 1.39 0.69 0.028 3. BD ( 1)Al 1 -Cl 7 / 80. BD*( 1)Al 1 -Cl 8 3.35 0.60 0.041 3. BD ( 1)Al 1 -Cl 7 / 81. BD*( 1)Al 2 -Cl 4 0.57 0.71 0.018 3. BD ( 1)Al 1 -Cl 7 / 82. BD*( 1)Al 2 -Br 5 0.65 0.69 0.019 3. BD ( 1)Al 1 -Cl 7 / 83. BD*( 1)Al 2 -Cl 7 0.68 0.60 0.019 3. BD ( 1)Al 1 -Cl 7 / 84. BD*( 1)Al 2 -Cl 8 2.32 0.60 0.034 4. BD ( 1)Al 1 -Cl 8 / 44. RY*( 1)Al 2 0.53 1.11 0.022 4. BD ( 1)Al 1 -Cl 8 / 49. RY*( 6)Al 2 0.57 0.91 0.021 4. BD ( 1)Al 1 -Cl 8 / 77. BD*( 1)Al 1 -Cl 3 1.70 0.71 0.031 4. BD ( 1)Al 1 -Cl 8 / 78. BD*( 1)Al 1 -Br 6 1.39 0.69 0.028 4. BD ( 1)Al 1 -Cl 8 / 79. BD*( 1)Al 1 -Cl 7 3.35 0.60 0.041 4. BD ( 1)Al 1 -Cl 8 / 81. BD*( 1)Al 2 -Cl 4 0.57 0.71 0.018 4. BD ( 1)Al 1 -Cl 8 / 82. BD*( 1)Al 2 -Br 5 0.65 0.69 0.019 4. BD ( 1)Al 1 -Cl 8 / 83. BD*( 1)Al 2 -Cl 7 2.32 0.60 0.034 4. BD ( 1)Al 1 -Cl 8 / 84. BD*( 1)Al 2 -Cl 8 0.68 0.60 0.019 5. BD ( 1)Al 2 -Cl 4 / 82. BD*( 1)Al 2 -Br 5 1.53 0.71 0.030 5. BD ( 1)Al 2 -Cl 4 / 83. BD*( 1)Al 2 -Cl 7 2.65 0.63 0.038 5. BD ( 1)Al 2 -Cl 4 / 84. BD*( 1)Al 2 -Cl 8 2.65 0.63 0.038 6. BD ( 1)Al 2 -Br 5 / 81. BD*( 1)Al 2 -Cl 4 2.30 0.67 0.036 6. BD ( 1)Al 2 -Br 5 / 83. BD*( 1)Al 2 -Cl 7 2.97 0.56 0.038 6. BD ( 1)Al 2 -Br 5 / 84. BD*( 1)Al 2 -Cl 8 2.97 0.56 0.038 7. BD ( 1)Al 2 -Cl 7 / 35. RY*( 1)Al 1 0.53 1.11 0.022 7. BD ( 1)Al 2 -Cl 7 / 40. RY*( 6)Al 1 0.57 0.91 0.021 7. BD ( 1)Al 2 -Cl 7 / 77. BD*( 1)Al 1 -Cl 3 0.57 0.71 0.018 7. BD ( 1)Al 2 -Cl 7 / 78. BD*( 1)Al 1 -Br 6 0.65 0.69 0.019 7. BD ( 1)Al 2 -Cl 7 / 79. BD*( 1)Al 1 -Cl 7 0.68 0.60 0.019 7. BD ( 1)Al 2 -Cl 7 / 80. BD*( 1)Al 1 -Cl 8 2.32 0.60 0.034 7. BD ( 1)Al 2 -Cl 7 / 81. BD*( 1)Al 2 -Cl 4 1.70 0.71 0.031 7. BD ( 1)Al 2 -Cl 7 / 82. BD*( 1)Al 2 -Br 5 1.39 0.69 0.028 7. BD ( 1)Al 2 -Cl 7 / 84. BD*( 1)Al 2 -Cl 8 3.35 0.60 0.041 8. BD ( 1)Al 2 -Cl 8 / 35. RY*( 1)Al 1 0.53 1.11 0.022 8. BD ( 1)Al 2 -Cl 8 / 40. RY*( 6)Al 1 0.57 0.91 0.021 8. BD ( 1)Al 2 -Cl 8 / 77. BD*( 1)Al 1 -Cl 3 0.57 0.71 0.018 8. BD ( 1)Al 2 -Cl 8 / 78. BD*( 1)Al 1 -Br 6 0.65 0.69 0.019 8. BD ( 1)Al 2 -Cl 8 / 79. BD*( 1)Al 1 -Cl 7 2.32 0.60 0.034 8. BD ( 1)Al 2 -Cl 8 / 80. BD*( 1)Al 1 -Cl 8 0.68 0.60 0.019 8. BD ( 1)Al 2 -Cl 8 / 81. BD*( 1)Al 2 -Cl 4 1.70 0.71 0.031 8. BD ( 1)Al 2 -Cl 8 / 82. BD*( 1)Al 2 -Br 5 1.39 0.69 0.028 8. BD ( 1)Al 2 -Cl 8 / 83. BD*( 1)Al 2 -Cl 7 3.35 0.60 0.041 10. CR ( 2)Al 1 / 83. BD*( 1)Al 2 -Cl 7 0.85 4.87 0.060 10. CR ( 2)Al 1 / 84. BD*( 1)Al 2 -Cl 8 0.85 4.87 0.060 15. CR ( 2)Al 2 / 79. BD*( 1)Al 1 -Cl 7 0.85 4.87 0.060 15. CR ( 2)Al 2 / 80. BD*( 1)Al 1 -Cl 8 0.85 4.87 0.060 19. LP ( 1)Cl 3 / 36. RY*( 2)Al 1 2.59 1.17 0.049 19. LP ( 1)Cl 3 / 40. RY*( 6)Al 1 0.57 0.95 0.021 19. LP ( 1)Cl 3 / 53. RY*( 1)Cl 3 0.82 7.53 0.070 19. LP ( 1)Cl 3 / 56. RY*( 4)Cl 3 0.60 2.84 0.037 19. LP ( 1)Cl 3 / 78. BD*( 1)Al 1 -Br 6 1.23 0.72 0.027 20. LP ( 2)Cl 3 / 35. RY*( 1)Al 1 4.24 0.85 0.054 20. LP ( 2)Cl 3 / 67. RY*( 3)Br 6 0.77 15.16 0.098 20. LP ( 2)Cl 3 / 68. RY*( 4)Br 6 0.57 4.88 0.048 20. LP ( 2)Cl 3 / 78. BD*( 1)Al 1 -Br 6 7.32 0.43 0.050 20. LP ( 2)Cl 3 / 79. BD*( 1)Al 1 -Cl 7 3.82 0.34 0.033 20. LP ( 2)Cl 3 / 80. BD*( 1)Al 1 -Cl 8 3.82 0.34 0.033 21. LP ( 3)Cl 3 / 37. RY*( 3)Al 1 1.87 0.95 0.038 21. LP ( 3)Cl 3 / 38. RY*( 4)Al 1 1.71 0.75 0.033 21. LP ( 3)Cl 3 / 79. BD*( 1)Al 1 -Cl 7 6.87 0.35 0.044 21. LP ( 3)Cl 3 / 80. BD*( 1)Al 1 -Cl 8 6.87 0.35 0.044 22. LP ( 1)Cl 4 / 45. RY*( 2)Al 2 2.59 1.17 0.049 22. LP ( 1)Cl 4 / 49. RY*( 6)Al 2 0.57 0.95 0.021 22. LP ( 1)Cl 4 / 57. RY*( 1)Cl 4 0.82 7.53 0.070 22. LP ( 1)Cl 4 / 60. RY*( 4)Cl 4 0.60 2.84 0.037 22. LP ( 1)Cl 4 / 82. BD*( 1)Al 2 -Br 5 1.23 0.72 0.027 23. LP ( 2)Cl 4 / 44. RY*( 1)Al 2 4.24 0.85 0.054 23. LP ( 2)Cl 4 / 63. RY*( 3)Br 5 0.77 15.16 0.098 23. LP ( 2)Cl 4 / 64. RY*( 4)Br 5 0.57 4.88 0.048 23. LP ( 2)Cl 4 / 82. BD*( 1)Al 2 -Br 5 7.32 0.43 0.050 23. LP ( 2)Cl 4 / 83. BD*( 1)Al 2 -Cl 7 3.82 0.34 0.033 23. LP ( 2)Cl 4 / 84. BD*( 1)Al 2 -Cl 8 3.82 0.34 0.033 24. LP ( 3)Cl 4 / 46. RY*( 3)Al 2 1.87 0.95 0.038 24. LP ( 3)Cl 4 / 47. RY*( 4)Al 2 1.71 0.75 0.033 24. LP ( 3)Cl 4 / 83. BD*( 1)Al 2 -Cl 7 6.87 0.35 0.044 24. LP ( 3)Cl 4 / 84. BD*( 1)Al 2 -Cl 8 6.87 0.35 0.044 25. LP ( 1)Br 5 / 44. RY*( 1)Al 2 1.91 1.14 0.042 25. LP ( 1)Br 5 / 45. RY*( 2)Al 2 1.49 1.17 0.037 25. LP ( 1)Br 5 / 48. RY*( 5)Al 2 0.88 0.94 0.026 25. LP ( 1)Br 5 / 63. RY*( 3)Br 5 1.23 15.45 0.124 25. LP ( 1)Br 5 / 64. RY*( 4)Br 5 1.08 5.17 0.067 25. LP ( 1)Br 5 / 81. BD*( 1)Al 2 -Cl 4 1.18 0.74 0.027 25. LP ( 1)Br 5 / 82. BD*( 1)Al 2 -Br 5 0.54 0.72 0.018 26. LP ( 2)Br 5 / 44. RY*( 1)Al 2 1.48 0.83 0.032 26. LP ( 2)Br 5 / 45. RY*( 2)Al 2 2.38 0.85 0.041 26. LP ( 2)Br 5 / 57. RY*( 1)Cl 4 0.88 7.21 0.072 26. LP ( 2)Br 5 / 60. RY*( 4)Cl 4 0.64 2.52 0.037 26. LP ( 2)Br 5 / 81. BD*( 1)Al 2 -Cl 4 7.35 0.43 0.050 26. LP ( 2)Br 5 / 83. BD*( 1)Al 2 -Cl 7 3.50 0.32 0.030 26. LP ( 2)Br 5 / 84. BD*( 1)Al 2 -Cl 8 3.50 0.32 0.030 27. LP ( 3)Br 5 / 46. RY*( 3)Al 2 1.46 0.93 0.033 27. LP ( 3)Br 5 / 47. RY*( 4)Al 2 1.72 0.72 0.032 27. LP ( 3)Br 5 / 83. BD*( 1)Al 2 -Cl 7 6.52 0.32 0.041 27. LP ( 3)Br 5 / 84. BD*( 1)Al 2 -Cl 8 6.52 0.32 0.041 28. LP ( 1)Br 6 / 35. RY*( 1)Al 1 1.91 1.14 0.042 28. LP ( 1)Br 6 / 36. RY*( 2)Al 1 1.49 1.17 0.037 28. LP ( 1)Br 6 / 39. RY*( 5)Al 1 0.88 0.94 0.026 28. LP ( 1)Br 6 / 67. RY*( 3)Br 6 1.23 15.45 0.124 28. LP ( 1)Br 6 / 68. RY*( 4)Br 6 1.08 5.17 0.067 28. LP ( 1)Br 6 / 77. BD*( 1)Al 1 -Cl 3 1.18 0.74 0.027 28. LP ( 1)Br 6 / 78. BD*( 1)Al 1 -Br 6 0.54 0.72 0.018 29. LP ( 2)Br 6 / 35. RY*( 1)Al 1 1.48 0.83 0.032 29. LP ( 2)Br 6 / 36. RY*( 2)Al 1 2.38 0.85 0.041 29. LP ( 2)Br 6 / 53. RY*( 1)Cl 3 0.88 7.21 0.072 29. LP ( 2)Br 6 / 56. RY*( 4)Cl 3 0.64 2.52 0.037 29. LP ( 2)Br 6 / 77. BD*( 1)Al 1 -Cl 3 7.35 0.43 0.050 29. LP ( 2)Br 6 / 79. BD*( 1)Al 1 -Cl 7 3.50 0.32 0.030 29. LP ( 2)Br 6 / 80. BD*( 1)Al 1 -Cl 8 3.50 0.32 0.030 30. LP ( 3)Br 6 / 37. RY*( 3)Al 1 1.46 0.93 0.033 30. LP ( 3)Br 6 / 38. RY*( 4)Al 1 1.72 0.72 0.032 30. LP ( 3)Br 6 / 79. BD*( 1)Al 1 -Cl 7 6.52 0.32 0.041 30. LP ( 3)Br 6 / 80. BD*( 1)Al 1 -Cl 8 6.52 0.32 0.041 31. LP ( 1)Cl 7 / 37. RY*( 3)Al 1 1.02 1.21 0.031 31. LP ( 1)Cl 7 / 46. RY*( 3)Al 2 1.02 1.21 0.031 31. LP ( 1)Cl 7 / 69. RY*( 1)Cl 7 0.78 8.52 0.073 32. LP ( 2)Cl 7 / 36. RY*( 2)Al 1 0.95 0.93 0.027 32. LP ( 2)Cl 7 / 45. RY*( 2)Al 2 0.95 0.93 0.027 32. LP ( 2)Cl 7 / 53. RY*( 1)Cl 3 0.56 7.29 0.058 32. LP ( 2)Cl 7 / 57. RY*( 1)Cl 4 0.56 7.29 0.058 32. LP ( 2)Cl 7 / 77. BD*( 1)Al 1 -Cl 3 3.57 0.51 0.038 32. LP ( 2)Cl 7 / 78. BD*( 1)Al 1 -Br 6 3.23 0.48 0.035 32. LP ( 2)Cl 7 / 81. BD*( 1)Al 2 -Cl 4 3.57 0.51 0.038 32. LP ( 2)Cl 7 / 82. BD*( 1)Al 2 -Br 5 3.23 0.48 0.035 33. LP ( 1)Cl 8 / 37. RY*( 3)Al 1 1.02 1.21 0.031 33. LP ( 1)Cl 8 / 46. RY*( 3)Al 2 1.02 1.21 0.031 33. LP ( 1)Cl 8 / 73. RY*( 1)Cl 8 0.78 8.52 0.073 34. LP ( 2)Cl 8 / 36. RY*( 2)Al 1 0.95 0.93 0.027 34. LP ( 2)Cl 8 / 45. RY*( 2)Al 2 0.95 0.93 0.027 34. LP ( 2)Cl 8 / 53. RY*( 1)Cl 3 0.56 7.29 0.058 34. LP ( 2)Cl 8 / 57. RY*( 1)Cl 4 0.56 7.29 0.058 34. LP ( 2)Cl 8 / 77. BD*( 1)Al 1 -Cl 3 3.57 0.51 0.038 34. LP ( 2)Cl 8 / 78. BD*( 1)Al 1 -Br 6 3.23 0.48 0.035 34. LP ( 2)Cl 8 / 81. BD*( 1)Al 2 -Cl 4 3.57 0.51 0.038 34. LP ( 2)Cl 8 / 82. BD*( 1)Al 2 -Br 5 3.23 0.48 0.035 79. BD*( 1)Al 1 -Cl 7 / 37. RY*( 3)Al 1 1.18 0.61 0.082 79. BD*( 1)Al 1 -Cl 7 / 69. RY*( 1)Cl 7 0.82 7.92 0.262 79. BD*( 1)Al 1 -Cl 7 / 77. BD*( 1)Al 1 -Cl 3 1.55 0.11 0.034 79. BD*( 1)Al 1 -Cl 7 / 78. BD*( 1)Al 1 -Br 6 2.61 0.08 0.039 80. BD*( 1)Al 1 -Cl 8 / 37. RY*( 3)Al 1 1.18 0.61 0.082 80. BD*( 1)Al 1 -Cl 8 / 73. RY*( 1)Cl 8 0.82 7.92 0.262 80. BD*( 1)Al 1 -Cl 8 / 77. BD*( 1)Al 1 -Cl 3 1.55 0.11 0.034 80. BD*( 1)Al 1 -Cl 8 / 78. BD*( 1)Al 1 -Br 6 2.61 0.08 0.039 83. BD*( 1)Al 2 -Cl 7 / 46. RY*( 3)Al 2 1.18 0.61 0.082 83. BD*( 1)Al 2 -Cl 7 / 69. RY*( 1)Cl 7 0.82 7.92 0.262 83. BD*( 1)Al 2 -Cl 7 / 81. BD*( 1)Al 2 -Cl 4 1.55 0.11 0.034 83. BD*( 1)Al 2 -Cl 7 / 82. BD*( 1)Al 2 -Br 5 2.61 0.08 0.039 84. BD*( 1)Al 2 -Cl 8 / 46. RY*( 3)Al 2 1.18 0.61 0.082 84. BD*( 1)Al 2 -Cl 8 / 73. RY*( 1)Cl 8 0.82 7.92 0.262 84. BD*( 1)Al 2 -Cl 8 / 81. BD*( 1)Al 2 -Cl 4 1.55 0.11 0.034 84. BD*( 1)Al 2 -Cl 8 / 82. BD*( 1)Al 2 -Br 5 2.61 0.08 0.039 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Cl 3 1.97275 -0.62666 79(g),80(g),78(g) 2. BD ( 1)Al 1 -Br 6 1.96562 -0.56105 79(g),80(g),77(g) 3. BD ( 1)Al 1 -Cl 7 1.96561 -0.60045 80(g),84(v),77(g),78(g) 83(g),82(v),81(v),49(v) 44(v) 4. BD ( 1)Al 1 -Cl 8 1.96561 -0.60045 79(g),83(v),77(g),78(g) 84(g),82(v),81(v),49(v) 44(v) 5. BD ( 1)Al 2 -Cl 4 1.97275 -0.62666 83(g),84(g),82(g) 6. BD ( 1)Al 2 -Br 5 1.96562 -0.56105 83(g),84(g),81(g) 7. BD ( 1)Al 2 -Cl 7 1.96561 -0.60045 84(g),80(v),81(g),82(g) 79(g),78(v),77(v),40(v) 35(v) 8. BD ( 1)Al 2 -Cl 8 1.96561 -0.60045 83(g),79(v),81(g),82(g) 80(g),78(v),77(v),40(v) 35(v) 9. CR ( 1)Al 1 2.00000 -55.53485 10. CR ( 2)Al 1 1.99951 -4.86963 83(v),84(v),79(g),80(g) 11. CR ( 3)Al 1 1.99996 -2.81011 12. CR ( 4)Al 1 1.99992 -2.81297 13. CR ( 5)Al 1 1.99991 -2.81452 14. CR ( 1)Al 2 2.00000 -55.53485 15. CR ( 2)Al 2 1.99951 -4.86963 79(v),80(v),83(g),84(g) 16. CR ( 3)Al 2 1.99996 -2.81011 17. CR ( 4)Al 2 1.99992 -2.81297 18. CR ( 5)Al 2 1.99991 -2.81452 19. LP ( 1)Cl 3 1.97983 -0.63674 36(v),78(v),53(g),56(g) 40(v) 20. LP ( 2)Cl 3 1.92513 -0.34177 78(v),35(v),79(v),80(v) 67(r),68(r) 21. LP ( 3)Cl 3 1.91721 -0.34347 79(v),80(v),37(v),38(v) 22. LP ( 1)Cl 4 1.97983 -0.63674 45(v),82(v),57(g),60(g) 49(v) 23. LP ( 2)Cl 4 1.92513 -0.34177 82(v),44(v),83(v),84(v) 63(r),64(r) 24. LP ( 3)Cl 4 1.91721 -0.34347 83(v),84(v),46(v),47(v) 25. LP ( 1)Br 5 1.97805 -0.63251 44(v),45(v),63(g),81(v) 64(g),48(v),82(g) 26. LP ( 2)Br 5 1.92341 -0.31567 81(v),83(v),84(v),45(v) 44(v),57(r),60(r) 27. LP ( 3)Br 5 1.91547 -0.31766 83(v),84(v),47(v),46(v) 28. LP ( 1)Br 6 1.97805 -0.63251 35(v),36(v),67(g),77(v) 68(g),39(v),78(g) 29. LP ( 2)Br 6 1.92341 -0.31567 77(v),79(v),80(v),36(v) 35(v),53(r),56(r) 30. LP ( 3)Br 6 1.91547 -0.31766 79(v),80(v),38(v),37(v) 31. LP ( 1)Cl 7 1.97893 -0.60392 37(v),46(v),69(g) 32. LP ( 2)Cl 7 1.94939 -0.39419 77(v),81(v),78(v),82(v) 36(v),45(v),53(r),57(r) 33. LP ( 1)Cl 8 1.97893 -0.60392 37(v),46(v),73(g) 34. LP ( 2)Cl 8 1.94939 -0.39419 77(v),81(v),78(v),82(v) 36(v),45(v),53(r),57(r) 35. RY*( 1)Al 1 0.02713 0.51014 36. RY*( 2)Al 1 0.02344 0.53755 37. RY*( 3)Al 1 0.02125 0.60845 38. RY*( 4)Al 1 0.00897 0.40629 39. RY*( 5)Al 1 0.00464 0.30765 40. RY*( 6)Al 1 0.00405 0.31424 41. RY*( 7)Al 1 0.00201 0.34208 42. RY*( 8)Al 1 0.00190 0.20147 43. RY*( 9)Al 1 0.00071 0.24292 44. RY*( 1)Al 2 0.02713 0.51014 45. RY*( 2)Al 2 0.02344 0.53755 46. RY*( 3)Al 2 0.02125 0.60845 47. RY*( 4)Al 2 0.00897 0.40629 48. RY*( 5)Al 2 0.00464 0.30765 49. RY*( 6)Al 2 0.00405 0.31424 50. RY*( 7)Al 2 0.00201 0.34208 51. RY*( 8)Al 2 0.00190 0.20147 52. RY*( 9)Al 2 0.00071 0.24292 53. RY*( 1)Cl 3 0.00021 6.89559 54. RY*( 2)Cl 3 0.00009 0.73418 55. RY*( 3)Cl 3 0.00008 0.79414 56. RY*( 4)Cl 3 0.00002 2.20713 57. RY*( 1)Cl 4 0.00021 6.89559 58. RY*( 2)Cl 4 0.00009 0.73418 59. RY*( 3)Cl 4 0.00008 0.79414 60. RY*( 4)Cl 4 0.00002 2.20713 61. RY*( 1)Br 5 0.00014 0.54634 62. RY*( 2)Br 5 0.00007 0.73142 63. RY*( 3)Br 5 0.00008 14.82078 64. RY*( 4)Br 5 0.00003 4.54153 65. RY*( 1)Br 6 0.00014 0.54634 66. RY*( 2)Br 6 0.00007 0.73142 67. RY*( 3)Br 6 0.00008 14.82078 68. RY*( 4)Br 6 0.00003 4.54153 69. RY*( 1)Cl 7 0.00057 7.92055 70. RY*( 2)Cl 7 0.00018 0.74682 71. RY*( 3)Cl 7 0.00013 0.85369 72. RY*( 4)Cl 7 0.00002 1.96432 73. RY*( 1)Cl 8 0.00057 7.92055 74. RY*( 2)Cl 8 0.00018 0.74682 75. RY*( 3)Cl 8 0.00013 0.85369 76. RY*( 4)Cl 8 0.00002 1.96432 77. BD*( 1)Al 1 -Cl 3 0.08714 0.11241 78. BD*( 1)Al 1 -Br 6 0.08002 0.08589 79. BD*( 1)Al 1 -Cl 7 0.15042 0.00212 83(g),84(v),80(g),78(g) 37(g),77(g),69(g) 80. BD*( 1)Al 1 -Cl 8 0.15042 0.00212 84(g),83(v),79(g),78(g) 37(g),77(g),73(g) 81. BD*( 1)Al 2 -Cl 4 0.08714 0.11241 82. BD*( 1)Al 2 -Br 5 0.08002 0.08589 83. BD*( 1)Al 2 -Cl 7 0.15042 0.00212 79(g),80(v),84(g),82(g) 46(g),81(g),69(g) 84. BD*( 1)Al 2 -Cl 8 0.15042 0.00212 80(g),79(v),83(g),82(g) 46(g),81(g),73(g) ------------------------------- Total Lewis 162.87260 ( 99.3126%) Valence non-Lewis 0.93598 ( 0.5707%) Rydberg non-Lewis 0.19142 ( 0.1167%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 593 LenP2D= 2204. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -4.5471 -2.4668 0.0011 0.0018 0.0019 2.2399 Low frequencies --- 18.6151 47.5783 71.2358 Diagonal vibrational polarizability: 60.5007694 115.4995294 46.4203799 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 BU AU AG Frequencies -- 18.6151 47.5783 71.2357 Red. masses -- 43.8481 46.9065 52.5618 Frc consts -- 0.0090 0.0626 0.1572 IR Inten -- 0.2869 0.0082 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.08 -0.11 0.00 0.00 0.00 0.16 -0.21 -0.13 0.00 2 13 0.08 -0.11 0.00 0.00 0.00 0.16 0.21 0.13 0.00 3 17 -0.11 -0.47 0.00 0.00 0.00 0.55 -0.32 -0.35 0.00 4 17 -0.11 -0.47 0.00 0.00 0.00 0.55 0.32 0.35 0.00 5 35 -0.14 0.29 0.00 0.00 0.00 -0.37 0.04 0.46 0.00 6 35 -0.14 0.29 0.00 0.00 0.00 -0.37 -0.04 -0.46 0.00 7 17 0.37 -0.10 0.00 0.00 0.00 0.17 0.00 0.00 0.08 8 17 0.37 -0.10 0.00 0.00 0.00 0.17 0.00 0.00 -0.08 4 5 6 AG BG AU Frequencies -- 101.4725 107.2509 113.6422 Red. masses -- 39.1404 36.4834 34.8035 Frc consts -- 0.2375 0.2473 0.2648 IR Inten -- 0.0000 0.0000 9.0372 Atom AN X Y Z X Y Z X Y Z 1 13 -0.29 0.06 0.00 0.00 0.00 -0.12 0.00 0.00 -0.32 2 13 0.29 -0.06 0.00 0.00 0.00 0.12 0.00 0.00 -0.32 3 17 -0.02 0.59 0.00 0.00 0.00 -0.22 0.00 0.00 0.41 4 17 0.02 -0.59 0.00 0.00 0.00 0.22 0.00 0.00 0.41 5 35 0.21 0.14 0.00 0.00 0.00 -0.14 0.00 0.00 0.13 6 35 -0.21 -0.14 0.00 0.00 0.00 0.14 0.00 0.00 0.13 7 17 0.00 0.00 -0.04 0.64 0.09 0.00 0.00 0.00 -0.46 8 17 0.00 0.00 0.04 -0.64 -0.09 0.00 0.00 0.00 -0.46 7 8 9 BU BG BU Frequencies -- 118.5598 154.0483 157.9989 Red. masses -- 37.5963 30.8712 39.2814 Frc consts -- 0.3114 0.4316 0.5778 IR Inten -- 14.2766 0.0000 10.0211 Atom AN X Y Z X Y Z X Y Z 1 13 0.08 -0.30 0.00 0.00 0.00 0.55 0.18 -0.04 0.00 2 13 0.08 -0.30 0.00 0.00 0.00 -0.55 0.18 -0.04 0.00 3 17 0.41 0.29 0.00 0.00 0.00 -0.27 0.07 -0.29 0.00 4 17 0.41 0.29 0.00 0.00 0.00 0.27 0.07 -0.29 0.00 5 35 -0.18 0.12 0.00 0.00 0.00 0.09 0.16 0.17 0.00 6 35 -0.18 0.12 0.00 0.00 0.00 -0.09 0.16 0.17 0.00 7 17 -0.05 -0.32 0.00 0.07 -0.34 0.00 -0.57 -0.07 0.00 8 17 -0.05 -0.32 0.00 -0.07 0.34 0.00 -0.57 -0.07 0.00 10 11 12 AG BG BU Frequencies -- 188.1260 236.0472 270.4087 Red. masses -- 36.5112 31.4945 37.5952 Frc consts -- 0.7613 1.0339 1.6197 IR Inten -- 0.0000 0.0000 47.6392 Atom AN X Y Z X Y Z X Y Z 1 13 0.15 -0.40 0.00 0.00 0.00 0.47 -0.16 0.15 0.00 2 13 -0.15 0.40 0.00 0.00 0.00 -0.47 -0.16 0.15 0.00 3 17 0.43 -0.08 0.00 0.00 0.00 0.05 -0.32 0.20 0.00 4 17 -0.43 0.08 0.00 0.00 0.00 -0.05 -0.32 0.20 0.00 5 35 0.22 0.05 0.00 0.00 0.00 -0.02 0.17 0.09 0.00 6 35 -0.22 -0.05 0.00 0.00 0.00 0.02 0.17 0.09 0.00 7 17 0.00 0.00 0.28 0.00 0.53 0.00 0.05 -0.52 0.00 8 17 0.00 0.00 -0.28 0.00 -0.53 0.00 0.05 -0.52 0.00 13 14 15 AG AU BU Frequencies -- 295.8176 388.1397 414.6379 Red. masses -- 36.5396 29.3019 30.4978 Frc consts -- 1.8839 2.6009 3.0893 IR Inten -- 0.0000 153.8974 462.8446 Atom AN X Y Z X Y Z X Y Z 1 13 -0.12 -0.02 0.00 0.00 0.00 0.60 0.19 0.61 0.00 2 13 0.12 0.02 0.00 0.00 0.00 0.60 0.19 0.61 0.00 3 17 -0.20 0.14 0.00 0.00 0.00 -0.05 0.16 -0.11 0.00 4 17 0.20 -0.14 0.00 0.00 0.00 -0.05 0.16 -0.11 0.00 5 35 -0.12 -0.07 0.00 0.00 0.00 -0.02 -0.13 -0.08 0.00 6 35 0.12 0.07 0.00 0.00 0.00 -0.02 -0.13 -0.08 0.00 7 17 0.00 0.00 0.64 0.00 0.00 -0.38 -0.02 -0.18 0.00 8 17 0.00 0.00 -0.64 0.00 0.00 -0.38 -0.02 -0.18 0.00 16 17 18 AG AG BU Frequencies -- 455.1836 571.9455 579.4954 Red. masses -- 29.7675 29.3843 29.3183 Frc consts -- 3.6338 5.6634 5.8008 IR Inten -- 0.0000 0.0000 319.4368 Atom AN X Y Z X Y Z X Y Z 1 13 0.24 0.62 0.00 0.59 -0.17 0.00 0.61 -0.11 0.00 2 13 -0.24 -0.62 0.00 -0.59 0.17 0.00 0.61 -0.11 0.00 3 17 0.10 -0.08 0.00 -0.31 0.16 0.00 -0.30 0.15 0.00 4 17 -0.10 0.08 0.00 0.31 -0.16 0.00 -0.30 0.15 0.00 5 35 0.12 0.08 0.00 0.06 0.03 0.00 -0.06 -0.03 0.00 6 35 -0.12 -0.08 0.00 -0.06 -0.03 0.00 -0.06 -0.03 0.00 7 17 0.00 0.00 0.17 0.00 0.00 -0.02 -0.03 0.01 0.00 8 17 0.00 0.00 -0.17 0.00 0.00 0.02 -0.03 0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 13 and mass 26.98154 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 35 and mass 78.91834 Atom 6 has atomic number 35 and mass 78.91834 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 -- 2920.990708137.258999745.20410 X 0.38842 0.92148 0.00000 Y 0.92148 -0.38842 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02965 0.01064 0.00889 Rotational constants (GHZ): 0.61785 0.22179 0.18519 Zero-point vibrational energy 25661.1 (Joules/Mol) 6.13315 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 26.78 68.45 102.49 146.00 154.31 (Kelvin) 163.51 170.58 221.64 227.32 270.67 339.62 389.06 425.61 558.45 596.57 654.91 822.90 833.76 Zero-point correction= 0.009774 (Hartree/Particle) Thermal correction to Energy= 0.022460 Thermal correction to Enthalpy= 0.023405 Thermal correction to Gibbs Free Energy= -0.033977 Sum of electronic and zero-point Energies= -571.428145 Sum of electronic and thermal Energies= -571.415459 Sum of electronic and thermal Enthalpies= -571.414514 Sum of electronic and thermal Free Energies= -571.471896 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.094 36.951 120.770 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 32.427 Vibrational 12.317 30.989 44.877 Vibration 1 0.593 1.986 6.777 Vibration 2 0.595 1.978 4.916 Vibration 3 0.598 1.968 4.119 Vibration 4 0.604 1.948 3.426 Vibration 5 0.606 1.943 3.318 Vibration 6 0.607 1.938 3.206 Vibration 7 0.609 1.934 3.124 Vibration 8 0.620 1.898 2.622 Vibration 9 0.621 1.894 2.574 Vibration 10 0.633 1.856 2.246 Vibration 11 0.655 1.786 1.832 Vibration 12 0.674 1.728 1.594 Vibration 13 0.690 1.682 1.440 Vibration 14 0.756 1.496 1.007 Vibration 15 0.778 1.438 0.910 Vibration 16 0.814 1.349 0.780 Vibration 17 0.928 1.092 0.501 Vibration 18 0.936 1.076 0.486 Q Log10(Q) Ln(Q) Total Bot 0.425078D+16 15.628469 35.985879 Total V=0 0.133075D+21 20.124096 46.337444 Vib (Bot) 0.601984D+01 0.779585 1.795061 Vib (Bot) 1 0.111283D+02 1.046429 2.409493 Vib (Bot) 2 0.434590D+01 0.638080 1.469233 Vib (Bot) 3 0.289473D+01 0.461608 1.062891 Vib (Bot) 4 0.202192D+01 0.305763 0.704046 Vib (Bot) 5 0.191075D+01 0.281205 0.647498 Vib (Bot) 6 0.180083D+01 0.255474 0.588250 Vib (Bot) 7 0.172424D+01 0.236597 0.544785 Vib (Bot) 8 0.131471D+01 0.118831 0.273617 Vib (Bot) 9 0.128032D+01 0.107319 0.247110 Vib (Bot) 10 0.106459D+01 0.027180 0.062585 Vib (Bot) 11 0.832171D+00 -0.079788 -0.183718 Vib (Bot) 12 0.714553D+00 -0.145966 -0.336098 Vib (Bot) 13 0.644391D+00 -0.190851 -0.439450 Vib (Bot) 14 0.463157D+00 -0.334271 -0.769688 Vib (Bot) 15 0.425206D+00 -0.371401 -0.855183 Vib (Bot) 16 0.375154D+00 -0.425791 -0.980419 Vib (Bot) 17 0.268574D+00 -0.570936 -1.314630 Vib (Bot) 18 0.263090D+00 -0.579896 -1.335261 Vib (V=0) 0.188457D+06 5.275212 12.146625 Vib (V=0) 1 0.116395D+02 1.065936 2.454408 Vib (V=0) 2 0.487457D+01 0.687936 1.584031 Vib (V=0) 3 0.343759D+01 0.536254 1.234771 Vib (V=0) 4 0.258282D+01 0.412094 0.948883 Vib (V=0) 5 0.247509D+01 0.393591 0.906277 Vib (V=0) 6 0.236896D+01 0.374557 0.862450 Vib (V=0) 7 0.229527D+01 0.360834 0.830851 Vib (V=0) 8 0.190658D+01 0.280255 0.645311 Vib (V=0) 9 0.187449D+01 0.272883 0.628336 Vib (V=0) 10 0.167616D+01 0.224314 0.516503 Vib (V=0) 11 0.147083D+01 0.167562 0.385826 Vib (V=0) 12 0.137212D+01 0.137391 0.316354 Vib (V=0) 13 0.131562D+01 0.119131 0.274310 Vib (V=0) 14 0.118155D+01 0.072453 0.166830 Vib (V=0) 15 0.115635D+01 0.063091 0.145271 Vib (V=0) 16 0.112509D+01 0.051188 0.117865 Vib (V=0) 17 0.106757D+01 0.028395 0.065382 Vib (V=0) 18 0.106499D+01 0.027346 0.062967 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.272406D+07 6.435216 14.817633 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000077295 0.000058527 0.000000000 2 13 0.000077295 -0.000058527 0.000000000 3 17 0.000083280 -0.000041085 0.000000000 4 17 -0.000083280 0.000041085 0.000000000 5 35 0.000001483 -0.000017886 0.000000000 6 35 -0.000001483 0.000017886 0.000000000 7 17 0.000000000 0.000000000 -0.000008111 8 17 0.000000000 0.000000000 0.000008111 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083280 RMS 0.000039170 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000094280 RMS 0.000026798 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 --- 0.00240 0.02429 0.03522 0.03547 0.03675 Eigenvalues --- 0.04564 0.05605 0.06579 0.06710 0.07012 Eigenvalues --- 0.07801 0.08565 0.08590 0.12055 0.14190 Eigenvalues --- 0.14209 0.16890 0.16997 Angle between quadratic step and forces= 24.33 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00045742 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.26D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97817 -0.00009 0.00000 -0.00055 -0.00055 3.97762 R2 4.28291 0.00001 0.00000 0.00006 0.00006 4.28297 R3 4.40002 0.00001 0.00000 0.00015 0.00015 4.40018 R4 4.40002 0.00001 0.00000 0.00015 0.00015 4.40018 R5 3.97817 -0.00009 0.00000 -0.00055 -0.00055 3.97762 R6 4.28291 0.00001 0.00000 0.00006 0.00006 4.28297 R7 4.40002 0.00001 0.00000 0.00015 0.00015 4.40018 R8 4.40002 0.00001 0.00000 0.00015 0.00015 4.40018 A1 2.13944 -0.00002 0.00000 -0.00030 -0.00030 2.13914 A2 1.91099 0.00001 0.00000 0.00003 0.00003 1.91102 A3 1.91099 0.00001 0.00000 0.00003 0.00003 1.91102 A4 1.93454 0.00002 0.00000 0.00026 0.00026 1.93480 A5 1.93454 0.00002 0.00000 0.00026 0.00026 1.93480 A6 1.54054 -0.00003 0.00000 -0.00028 -0.00028 1.54026 A7 2.13944 -0.00002 0.00000 -0.00030 -0.00030 2.13914 A8 1.91099 0.00001 0.00000 0.00003 0.00003 1.91102 A9 1.91099 0.00001 0.00000 0.00003 0.00003 1.91102 A10 1.93454 0.00002 0.00000 0.00026 0.00026 1.93480 A11 1.93454 0.00002 0.00000 0.00026 0.00026 1.93480 A12 1.54054 -0.00003 0.00000 -0.00028 -0.00028 1.54026 A13 1.60105 0.00003 0.00000 0.00028 0.00028 1.60133 A14 1.60105 0.00003 0.00000 0.00028 0.00028 1.60133 D1 1.92133 0.00000 0.00000 -0.00006 -0.00006 1.92127 D2 -1.94909 -0.00001 0.00000 -0.00020 -0.00020 -1.94929 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -1.92133 0.00000 0.00000 0.00006 0.00006 -1.92127 D5 1.94909 0.00001 0.00000 0.00020 0.00020 1.94929 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 1.92133 0.00000 0.00000 -0.00006 -0.00006 1.92127 D8 -1.94909 -0.00001 0.00000 -0.00020 -0.00020 -1.94929 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -1.92133 0.00000 0.00000 0.00006 0.00006 -1.92127 D11 1.94909 0.00001 0.00000 0.00020 0.00020 1.94929 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001461 0.001800 YES RMS Displacement 0.000457 0.001200 YES Predicted change in Energy=-9.172829D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.1052 -DE/DX = -0.0001 ! ! R2 R(1,6) 2.2664 -DE/DX = 0.0 ! ! R3 R(1,7) 2.3284 -DE/DX = 0.0 ! ! R4 R(1,8) 2.3284 -DE/DX = 0.0 ! ! R5 R(2,4) 2.1052 -DE/DX = -0.0001 ! ! R6 R(2,5) 2.2664 -DE/DX = 0.0 ! ! R7 R(2,7) 2.3284 -DE/DX = 0.0 ! ! R8 R(2,8) 2.3284 -DE/DX = 0.0 ! ! A1 A(3,1,6) 122.5809 -DE/DX = 0.0 ! ! A2 A(3,1,7) 109.4914 -DE/DX = 0.0 ! ! A3 A(3,1,8) 109.4914 -DE/DX = 0.0 ! ! A4 A(6,1,7) 110.8408 -DE/DX = 0.0 ! ! A5 A(6,1,8) 110.8408 -DE/DX = 0.0 ! ! A6 A(7,1,8) 88.2664 -DE/DX = 0.0 ! ! A7 A(4,2,5) 122.5809 -DE/DX = 0.0 ! ! A8 A(4,2,7) 109.4914 -DE/DX = 0.0 ! ! A9 A(4,2,8) 109.4914 -DE/DX = 0.0 ! ! A10 A(5,2,7) 110.8408 -DE/DX = 0.0 ! ! A11 A(5,2,8) 110.8408 -DE/DX = 0.0 ! ! A12 A(7,2,8) 88.2664 -DE/DX = 0.0 ! ! A13 A(1,7,2) 91.7336 -DE/DX = 0.0 ! ! A14 A(1,8,2) 91.7336 -DE/DX = 0.0 ! ! D1 D(3,1,7,2) 110.0841 -DE/DX = 0.0 ! ! D2 D(6,1,7,2) -111.6745 -DE/DX = 0.0 ! ! D3 D(8,1,7,2) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,8,2) -110.0841 -DE/DX = 0.0 ! ! D5 D(6,1,8,2) 111.6745 -DE/DX = 0.0 ! ! D6 D(7,1,8,2) 0.0 -DE/DX = 0.0 ! ! D7 D(4,2,7,1) 110.0841 -DE/DX = 0.0 ! ! D8 D(5,2,7,1) -111.6745 -DE/DX = 0.0 ! ! D9 D(8,2,7,1) 0.0 -DE/DX = 0.0 ! ! D10 D(4,2,8,1) -110.0841 -DE/DX = 0.0 ! ! D11 D(5,2,8,1) 111.6745 -DE/DX = 0.0 ! ! D12 D(7,2,8,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-021|Freq|RB3LYP|Gen|Al2Br2Cl4|AJA4117|0 2-May-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/C hkBas Freq||trans isomer opt||0,1|Al,0.,1.671139,0.|Al,0.,-1.671139,0. |Cl,-1.863837,2.649815,0.|Cl,1.863837,-2.649815,0.|Br,-1.968376,-2.794 597,0.|Br,1.968376,2.794597,0.|Cl,0.,0.,1.621326|Cl,0.,0.,-1.621326||V ersion=EM64W-G09RevD.01|State=1-AG|HF=-571.437919|RMSD=4.730e-010|RMSF =3.917e-005|ZeroPoint=0.0097738|Thermal=0.0224604|Dipole=0.,0.,0.|Dipo leDeriv=1.9505159,0.0801734,0.,0.129582,2.3472735,0.,0.,0.,1.3257688,1 .9505159,0.0801734,0.,0.129582,2.3472735,0.,0.,0.,1.3257688,-0.8274042 ,0.2658749,0.,0.1762095,-0.5916498,0.,0.,0.,-0.3441626,-0.8274042,0.26 58748,0.,0.1762095,-0.5916498,0.,0.,0.,-0.3441626,-0.7252483,-0.303703 4,0.,-0.2214881,-0.5309795,0.,0.,0.,-0.2809087,-0.7252483,-0.3037034,0 .,-0.2214881,-0.5309795,0.,0.,0.,-0.2809087,-0.3978633,-0.0423448,0.,- 0.0843035,-1.2246443,0.,0.,0.,-0.7006975,-0.3978633,-0.0423448,0.,-0.0 843035,-1.2246443,0.,0.,0.,-0.7006975|Polar=109.9408287,9.6925144,108. 9721958,0.,0.,66.9212725|PG=C02H [C2(Cl1.Cl1),SGH(Al2Br2Cl2)]|NImag=0| |0.24339000,-0.00769552,0.14840518,0.,0.,0.06870434,0.00655757,-0.0001 8430,0.,0.24339000,-0.00018430,-0.02302192,0.,-0.00769552,0.14840518,0 .,0.,0.03444885,0.,0.,0.06870434,-0.12615499,0.05857445,0.,-0.00158895 ,-0.00261948,0.,0.13317073,0.05938351,-0.04061637,0.,-0.00016736,0.003 13903,0.,-0.06523587,0.04497904,0.,0.,-0.00891071,0.,0.,-0.00428677,0. ,0.,0.00759275,-0.00158895,-0.00261948,0.,-0.12615499,0.05857445,0.,-0 .00001722,0.00055454,0.,0.13317073,-0.00016736,0.00313903,0.,0.0593835 1,-0.04061637,0.,0.00055454,-0.00060965,0.,-0.06523587,0.04497904,0.,0 .,-0.00428677,0.,0.,-0.00891071,0.,0.,0.00059852,0.,0.,0.00759275,-0.0 0130177,0.00253107,0.,-0.10089821,-0.05015577,0.,0.00088001,-0.0004265 5,0.,-0.00623912,-0.00213712,0.,0.10802018,0.00007771,0.00293800,0.,-0 .05155783,-0.03720032,0.,0.00043467,-0.00057377,0.,0.00156204,0.002057 45,0.,0.05732502,0.04167583,0.,0.,-0.00378066,0.,0.,-0.00780346,0.,0., 0.00045315,0.,0.,0.00247010,0.,0.,0.00640818,-0.10089821,-0.05015577,0 .,-0.00130177,0.00253107,0.,-0.00623912,-0.00213712,0.,0.00088001,-0.0 0042655,0.,-0.00011754,-0.00046813,0.,0.10802018,-0.05155783,-0.037200 32,0.,0.00007771,0.00293800,0.,0.00156204,0.00205745,0.,0.00043467,-0. 00057377,0.,-0.00046813,-0.00054144,0.,0.05732502,0.04167583,0.,0.,-0. 00780346,0.,0.,-0.00378066,0.,0.,0.00247010,0.,0.,0.00045315,0.,0.,0.0 0048152,0.,0.,0.00640818,-0.01000182,-0.00022523,0.00021143,-0.0100018 2,-0.00022523,-0.00021143,-0.00002522,0.00401443,-0.00278679,-0.000025 22,0.00401443,0.00278679,-0.00017177,-0.00368674,-0.00246372,-0.000171 77,-0.00368674,0.00246372,0.01634926,0.00007190,-0.02682180,0.01036069 ,0.00007189,-0.02682180,-0.01036069,0.00336482,-0.00418787,0.00507635, 0.00336482,-0.00418787,-0.00507635,-0.00333426,-0.00417788,-0.00471298 ,-0.00333426,-0.00417788,0.00471298,-0.00022478,0.06219159,-0.00009500 ,0.02238085,-0.03918580,0.00009500,-0.02238085,-0.03918580,-0.00031088 ,0.00184171,0.00104148,0.00031088,-0.00184171,0.00104148,-0.00034869,- 0.00172707,0.00088558,0.00034869,0.00172707,0.00088558,0.,0.,0.0950347 9,-0.01000182,-0.00022523,-0.00021143,-0.01000182,-0.00022523,0.000211 43,-0.00002522,0.00401443,0.00278679,-0.00002522,0.00401443,-0.0027867 9,-0.00017177,-0.00368674,0.00246372,-0.00017177,-0.00368674,-0.002463 72,0.00404838,0.00001987,0.,0.01634926,0.00007190,-0.02682180,-0.01036 069,0.00007189,-0.02682180,0.01036069,0.00336482,-0.00418787,-0.005076 35,0.00336482,-0.00418787,0.00507635,-0.00333426,-0.00417788,0.0047129 8,-0.00333426,-0.00417788,-0.00471298,0.00001987,0.00818351,0.,-0.0002 2478,0.06219159,0.00009500,-0.02238085,-0.03918580,-0.00009500,0.02238 085,-0.03918580,0.00031088,-0.00184171,0.00104148,-0.00031088,0.001841 71,0.00104148,0.00034869,0.00172707,0.00088558,-0.00034869,-0.00172707 ,0.00088558,0.,0.,-0.02051731,0.,0.,0.09503479||0.00007730,-0.00005853 ,0.,-0.00007730,0.00005853,0.,-0.00008328,0.00004108,0.,0.00008328,-0. 00004108,0.,-0.00000148,0.00001789,0.,0.00000148,-0.00001789,0.,0.,0., 0.00000811,0.,0.,-0.00000811|||@ MUD THROWN IS GROUND LOST -- FROM A TEA BAG Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 02 15:28:47 2019.