Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4724. 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 06-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\elm111\3rdyearinorganiccomp\Part 2\Isomer 4\elm_isomer_4_p op.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # b3lyp/gen pop=(nbo,full) geom=connectivity gfinput opt=maxcycle=50 p seudo=read ---------------------------------------------------------------------- 1/6=50,14=-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; 1/6=50,14=-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; 1/6=50,14=-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; ------------ Isomer 4 opt ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.504 0.60926 -0.00004 Al -1.50394 -0.60914 0.00004 Cl -0.00001 0.00026 -1.62731 Cl -0.00005 0.00023 1.6273 Cl 1.74795 2.68879 0.00002 Cl -1.74736 -2.68872 -0.00001 Br -3.29226 0.7965 -0.00001 Br 3.29198 -0.79682 0.00001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.298 estimate D2E/DX2 ! ! R2 R(1,4) 2.2981 estimate D2E/DX2 ! ! R3 R(1,5) 2.0938 estimate D2E/DX2 ! ! R4 R(1,8) 2.2746 estimate D2E/DX2 ! ! R5 R(2,3) 2.2981 estimate D2E/DX2 ! ! R6 R(2,4) 2.298 estimate D2E/DX2 ! ! R7 R(2,6) 2.0938 estimate D2E/DX2 ! ! R8 R(2,7) 2.2746 estimate D2E/DX2 ! ! A1 A(3,1,4) 90.1639 estimate D2E/DX2 ! ! A2 A(3,1,5) 109.8452 estimate D2E/DX2 ! ! A3 A(3,1,8) 110.527 estimate D2E/DX2 ! ! A4 A(4,1,5) 109.8429 estimate D2E/DX2 ! ! A5 A(4,1,8) 110.5251 estimate D2E/DX2 ! ! A6 A(5,1,8) 121.4909 estimate D2E/DX2 ! ! A7 A(3,2,4) 90.1631 estimate D2E/DX2 ! ! A8 A(3,2,6) 109.8427 estimate D2E/DX2 ! ! A9 A(3,2,7) 110.5252 estimate D2E/DX2 ! ! A10 A(4,2,6) 109.8449 estimate D2E/DX2 ! ! A11 A(4,2,7) 110.5275 estimate D2E/DX2 ! ! A12 A(6,2,7) 121.4913 estimate D2E/DX2 ! ! A13 A(1,3,2) 89.8362 estimate D2E/DX2 ! ! A14 A(1,4,2) 89.8368 estimate D2E/DX2 ! ! D1 D(4,1,3,2) -0.0097 estimate D2E/DX2 ! ! D2 D(5,1,3,2) -111.2271 estimate D2E/DX2 ! ! D3 D(8,1,3,2) 112.0431 estimate D2E/DX2 ! ! D4 D(3,1,4,2) 0.0097 estimate D2E/DX2 ! ! D5 D(5,1,4,2) 111.2292 estimate D2E/DX2 ! ! D6 D(8,1,4,2) -112.0449 estimate D2E/DX2 ! ! D7 D(4,2,3,1) 0.0097 estimate D2E/DX2 ! ! D8 D(6,2,3,1) -111.2091 estimate D2E/DX2 ! ! D9 D(7,2,3,1) 112.0646 estimate D2E/DX2 ! ! D10 D(3,2,4,1) -0.0097 estimate D2E/DX2 ! ! D11 D(6,2,4,1) 111.2071 estimate D2E/DX2 ! ! D12 D(7,2,4,1) -112.0624 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 50 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.504000 0.609264 -0.000036 2 13 0 -1.503936 -0.609141 0.000039 3 17 0 -0.000011 0.000261 -1.627312 4 17 0 -0.000052 0.000231 1.627297 5 17 0 1.747949 2.688788 0.000025 6 17 0 -1.747364 -2.688725 -0.000014 7 35 0 -3.292260 0.796500 -0.000006 8 35 0 3.291982 -0.796815 0.000006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245334 0.000000 3 Cl 2.298034 2.298137 0.000000 4 Cl 2.298109 2.298036 3.254609 0.000000 5 Cl 2.093784 4.631533 3.596076 3.596090 0.000000 6 Cl 4.631209 2.093782 3.596107 3.596070 6.413646 7 Br 4.799913 2.274627 3.757795 3.757764 5.383722 8 Br 2.274629 4.799589 3.757754 3.757771 3.812278 6 7 8 6 Cl 0.000000 7 Br 3.812282 0.000000 8 Br 5.382780 6.774281 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.504000 0.609264 0.000036 2 13 0 1.503936 -0.609141 -0.000039 3 17 0 0.000011 0.000261 1.627312 4 17 0 0.000052 0.000231 -1.627297 5 17 0 -1.747949 2.688788 -0.000025 6 17 0 1.747364 -2.688725 0.000014 7 35 0 3.292260 0.796500 0.000006 8 35 0 -3.291982 -0.796815 -0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6238425 0.2263814 0.1891301 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 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 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 8 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 ====================================================================================================== 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 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 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 **** 8 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 **** There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.9690759482 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.61D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+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. Keep R1 ints in memory in canonical form, NReq=31230093. 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) = -2352.41629861 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0097 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. 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0.00000 0.00000 0.00000 118 2S 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 0.00000 0.00000 0.00000 -0.00002 123 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 101 102 103 104 105 101 4PX 0.26828 102 4PY 0.00000 0.11397 103 4PZ 0.00000 0.00000 0.28446 104 5D 0 0.00000 0.00000 0.00000 0.00062 105 5D+1 0.00000 0.00000 0.00000 0.00000 0.00004 106 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 108 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 109 7 Br 1S -0.00002 -0.00001 0.00000 0.00000 0.00000 110 2S -0.00049 -0.00018 0.00000 0.00000 0.00000 111 3PX 0.00001 -0.00006 0.00000 0.00000 0.00000 112 3PY -0.00045 -0.00101 0.00000 0.00000 0.00000 113 3PZ 0.00000 0.00000 -0.00010 0.00000 0.00000 114 4PX 0.00005 -0.00009 0.00000 0.00000 0.00000 115 4PY -0.00344 -0.00585 0.00000 0.00001 0.00000 116 4PZ 0.00000 0.00000 -0.00132 0.00000 0.00000 117 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00002 -0.00001 0.00000 0.00000 0.00000 123 4PY 0.00001 0.00000 0.00000 0.00000 0.00000 124 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 5D-1 0.00116 107 5D+2 0.00000 0.00184 108 5D-2 0.00000 0.00000 0.00120 109 7 Br 1S 0.00000 0.00000 0.00000 0.16371 110 2S 0.00000 0.00000 0.00000 0.31594 1.17566 111 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 4PY 0.00000 0.00000 0.00002 0.00000 0.00000 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 123 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 3PX 0.51259 112 3PY 0.00000 0.54529 113 3PZ 0.00000 0.00000 0.57945 114 4PX 0.27836 0.00000 0.00000 0.33283 115 4PY 0.00000 0.31269 0.00000 0.00000 0.39476 116 4PZ 0.00000 0.00000 0.36697 0.00000 0.00000 117 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 123 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4PZ 0.50414 117 8 Br 1S 0.00000 0.16371 118 2S 0.00000 0.31594 1.17567 119 3PX 0.00000 0.00000 0.00000 0.51262 120 3PY 0.00000 0.00000 0.00000 0.00000 0.54526 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 0.00000 0.00000 0.27840 0.00000 123 4PY 0.00000 0.00000 0.00000 0.00000 0.31266 124 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 121 3PZ 0.57945 122 4PX 0.00000 0.33289 123 4PY 0.00000 0.00000 0.39470 124 4PZ 0.36697 0.00000 0.00000 0.50414 Gross orbital populations: 1 1 1 Al 1S 1.99969 2 2S 1.99530 3 2PX 1.98734 4 2PY 1.98828 5 2PZ 1.98714 6 3S 0.83723 7 3PX 0.44322 8 3PY 0.50334 9 3PZ 0.33156 10 4S -0.06849 11 4PX 0.07097 12 4PY 0.02797 13 4PZ 0.06871 14 5D 0 0.04077 15 5D+1 0.07163 16 5D-1 0.05285 17 5D+2 0.08306 18 5D-2 0.08668 19 2 Al 1S 1.99969 20 2S 1.99530 21 2PX 1.98734 22 2PY 1.98828 23 2PZ 1.98714 24 3S 0.83723 25 3PX 0.44324 26 3PY 0.50332 27 3PZ 0.33156 28 4S -0.06849 29 4PX 0.07095 30 4PY 0.02799 31 4PZ 0.06871 32 5D 0 0.04077 33 5D+1 0.07162 34 5D-1 0.05285 35 5D+2 0.08307 36 5D-2 0.08668 37 3 Cl 1S 1.99964 38 2S 1.99720 39 2PX 1.99029 40 2PY 1.99166 41 2PZ 1.99077 42 3S 1.41453 43 3PX 1.18678 44 3PY 1.28866 45 3PZ 1.20444 46 4S 0.52858 47 4PX 0.47478 48 4PY 0.59798 49 4PZ 0.47993 50 5D 0 0.00321 51 5D+1 0.00641 52 5D-1 0.00242 53 5D+2 0.00090 54 5D-2 0.00082 55 4 Cl 1S 1.99964 56 2S 1.99720 57 2PX 1.99029 58 2PY 1.99166 59 2PZ 1.99077 60 3S 1.41453 61 3PX 1.18678 62 3PY 1.28867 63 3PZ 1.20444 64 4S 0.52858 65 4PX 0.47477 66 4PY 0.59798 67 4PZ 0.47992 68 5D 0 0.00321 69 5D+1 0.00641 70 5D-1 0.00242 71 5D+2 0.00090 72 5D-2 0.00082 73 5 Cl 1S 1.99965 74 2S 1.99704 75 2PX 1.99156 76 2PY 1.98994 77 2PZ 1.99163 78 3S 1.40945 79 3PX 1.26790 80 3PY 1.11648 81 3PZ 1.25880 82 4S 0.52492 83 4PX 0.61305 84 4PY 0.37703 85 4PZ 0.63514 86 5D 0 0.00176 87 5D+1 0.00008 88 5D-1 0.00207 89 5D+2 0.00513 90 5D-2 0.00236 91 6 Cl 1S 1.99965 92 2S 1.99704 93 2PX 1.99156 94 2PY 1.98994 95 2PZ 1.99163 96 3S 1.40945 97 3PX 1.26791 98 3PY 1.11647 99 3PZ 1.25880 100 4S 0.52492 101 4PX 0.61307 102 4PY 0.37702 103 4PZ 0.63514 104 5D 0 0.00176 105 5D+1 0.00008 106 5D-1 0.00207 107 5D+2 0.00513 108 5D-2 0.00236 109 7 Br 1S 0.48107 110 2S 1.47918 111 3PX 0.87993 112 3PY 0.92131 113 3PZ 0.96788 114 4PX 0.71443 115 4PY 0.78838 116 4PZ 0.91756 117 8 Br 1S 0.48107 118 2S 1.47918 119 3PX 0.87997 120 3PY 0.92127 121 3PZ 0.96788 122 4PX 0.71450 123 4PY 0.78832 124 4PZ 0.91756 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.291022 -0.044004 0.199193 0.199161 0.419849 -0.004646 2 Al -0.044004 11.291021 0.199152 0.199189 -0.004646 0.419846 3 Cl 0.199193 0.199152 16.883728 -0.050041 -0.018516 -0.018515 4 Cl 0.199161 0.199189 -0.050041 16.883713 -0.018516 -0.018517 5 Cl 0.419849 -0.004646 -0.018516 -0.018516 16.823165 -0.000003 6 Cl -0.004646 0.419846 -0.018515 -0.018517 -0.000003 16.823164 7 Br -0.001673 0.448377 -0.017999 -0.018001 0.000001 -0.017330 8 Br 0.448371 -0.001670 -0.018001 -0.018000 -0.017330 0.000001 7 8 1 Al -0.001673 0.448371 2 Al 0.448377 -0.001670 3 Cl -0.017999 -0.018001 4 Cl -0.018001 -0.018000 5 Cl 0.000001 -0.017330 6 Cl -0.017330 0.000001 7 Br 6.756358 -0.000003 8 Br -0.000003 6.756370 Mulliken charges: 1 1 Al 0.492727 2 Al 0.492735 3 Cl -0.159000 4 Cl -0.158989 5 Cl -0.184004 6 Cl -0.184002 7 Br -0.149731 8 Br -0.149737 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492727 2 Al 0.492735 3 Cl -0.159000 4 Cl -0.158989 5 Cl -0.184004 6 Cl -0.184002 7 Br -0.149731 8 Br -0.149737 Electronic spatial extent (au): = 2636.8346 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= 0.0003 Z= -0.0001 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.9630 YY= -114.5757 ZZ= -102.9046 XY= 0.3469 XZ= -0.0004 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4819 YY= -3.0946 ZZ= 8.5765 XY= 0.3469 XZ= -0.0004 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0096 YYY= -0.0125 ZZZ= -0.0003 XYY= 0.0057 XXY= -0.0050 XXZ= 0.0000 XZZ= 0.0033 YZZ= -0.0031 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3051.9549 YYYY= -1434.0190 ZZZZ= -521.3807 XXXY= 194.1657 XXXZ= 0.0005 YYYX= 216.1931 YYYZ= -0.0002 ZZZX= 0.0014 ZZZY= 0.0005 XXYY= -743.5482 XXZZ= -568.9874 YYZZ= -325.7472 XXYZ= 0.0015 YYXZ= 0.0006 ZZXY= 54.2078 N-N= 8.239690759482D+02 E-N=-7.231366077644D+03 KE= 2.329924570472D+03 Orbital energies and kinetic energies (alpha): 1 2 1 O -101.591848 137.057724 2 O -101.591827 137.060760 3 O -101.537208 137.060076 4 O -101.537201 137.061010 5 O -56.163470 79.221823 6 O -56.163452 79.224123 7 O -9.527576 21.697825 8 O -9.527520 21.705344 9 O -9.470975 21.704213 10 O -9.470956 21.706694 11 O -7.285548 20.529877 12 O -7.285533 20.532888 13 O -7.284668 20.537419 14 O -7.284660 20.539973 15 O -7.281239 20.542528 16 O -7.281208 20.547694 17 O -7.230593 20.535299 18 O -7.230591 20.535479 19 O -7.225930 20.546440 20 O -7.225927 20.546816 21 O -7.225717 20.544111 22 O -7.225708 20.545553 23 O -4.251311 10.834707 24 O -4.251295 10.838049 25 O -2.805299 9.814125 26 O -2.805296 9.814081 27 O -2.804510 9.805533 28 O -2.804478 9.805799 29 O -2.802799 9.804102 30 O -2.802789 9.805564 31 O -0.910684 2.878628 32 O -0.887781 3.150179 33 O -0.837272 3.022730 34 O -0.835531 3.070289 35 O -0.780313 0.524499 36 O -0.779303 0.532374 37 O -0.511239 1.854228 38 O -0.508477 2.054046 39 O -0.463946 2.082268 40 O -0.433522 1.941545 41 O -0.429975 1.975831 42 O -0.412376 2.468836 43 O -0.408926 2.056245 44 O -0.401425 2.255173 45 O -0.388596 1.284501 46 O -0.371792 1.568432 47 O -0.356631 2.125229 48 O -0.352712 1.983157 49 O -0.349312 2.056044 50 O -0.348233 2.295450 51 O -0.325843 0.731642 52 O -0.320536 0.794612 53 O -0.320364 0.850324 54 O -0.318453 0.900393 55 V -0.063851 1.934966 56 V -0.047685 2.318656 57 V -0.032062 1.323849 58 V 0.014079 1.011459 59 V 0.019711 1.488473 60 V 0.028059 1.484303 61 V 0.030347 1.265351 62 V 0.050564 1.090786 63 V 0.084277 1.049463 64 V 0.115442 1.120795 65 V 0.132421 1.262618 66 V 0.146178 1.227094 67 V 0.151814 1.472921 68 V 0.169567 1.452430 69 V 0.183242 1.455116 70 V 0.196167 0.995003 71 V 0.279017 1.479965 72 V 0.329429 1.758009 73 V 0.330167 2.238548 74 V 0.332462 1.668552 75 V 0.336740 1.487611 76 V 0.351943 1.518602 77 V 0.372585 1.272103 78 V 0.374230 1.341080 79 V 0.378302 2.008457 80 V 0.412332 2.011162 81 V 0.433748 1.719139 82 V 0.441348 1.611923 83 V 0.474253 2.241027 84 V 0.478728 2.156055 85 V 0.493687 2.501138 86 V 0.525235 1.691533 87 V 0.532684 2.206637 88 V 0.533138 2.741439 89 V 0.535848 1.856409 90 V 0.543437 2.414897 91 V 0.552000 2.535165 92 V 0.553771 2.901857 93 V 0.588533 1.640038 94 V 0.617924 2.013481 95 V 0.619412 2.106106 96 V 0.634758 3.017634 97 V 0.639544 2.281810 98 V 0.645677 2.179907 99 V 0.646768 1.888626 100 V 0.670472 3.288178 101 V 0.688836 2.780741 102 V 0.743170 2.605928 103 V 0.798332 2.667762 104 V 0.805407 2.650497 105 V 0.818514 2.694602 106 V 0.844569 2.686103 107 V 0.846834 2.637830 108 V 0.848049 2.657063 109 V 0.855006 2.642696 110 V 0.856550 2.640622 111 V 0.867357 2.667386 112 V 0.898138 2.660189 113 V 0.950961 2.669282 114 V 0.954686 2.688925 115 V 0.968959 2.734213 116 V 0.979931 2.694586 117 V 1.051610 3.076388 118 V 1.065643 3.292065 119 V 1.092002 2.864107 120 V 1.144657 2.931231 121 V 1.255259 3.174448 122 V 1.258472 3.168076 123 V 19.297693 4.376304 124 V 19.409941 4.380303 Total kinetic energy from orbitals= 2.329924570472D+03 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: Isomer 4 opt Storage needed: 46708 in NPA, 61958 in NBO ( 268435056 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Cor( 1S) 2.00000 -55.60922 2 Al 1 S Cor( 2S) 1.99944 -4.77037 3 Al 1 S Val( 3S) 0.63384 -0.22834 4 Al 1 S Ryd( 4S) 0.00112 0.18502 5 Al 1 px Cor( 2p) 1.99993 -2.80153 6 Al 1 px Val( 3p) 0.33536 -0.02356 7 Al 1 px Ryd( 4p) 0.00697 0.20402 8 Al 1 py Cor( 2p) 1.99995 -2.79920 9 Al 1 py Val( 3p) 0.34202 -0.02037 10 Al 1 py Ryd( 4p) 0.00827 0.20707 11 Al 1 pz Cor( 2p) 1.99992 -2.80335 12 Al 1 pz Val( 3p) 0.29872 -0.06805 13 Al 1 pz Ryd( 4p) 0.00416 0.14224 14 Al 1 dxy Ryd( 3d) 0.01550 0.48055 15 Al 1 dxz Ryd( 3d) 0.01047 0.48623 16 Al 1 dyz Ryd( 3d) 0.00894 0.42105 17 Al 1 dx2y2 Ryd( 3d) 0.01400 0.49907 18 Al 1 dz2 Ryd( 3d) 0.00509 0.46663 19 Al 2 S Cor( 1S) 2.00000 -55.60922 20 Al 2 S Cor( 2S) 1.99944 -4.77037 21 Al 2 S Val( 3S) 0.63384 -0.22834 22 Al 2 S Ryd( 4S) 0.00112 0.18499 23 Al 2 px Cor( 2p) 1.99993 -2.80153 24 Al 2 px Val( 3p) 0.33537 -0.02355 25 Al 2 px Ryd( 4p) 0.00697 0.20405 26 Al 2 py Cor( 2p) 1.99995 -2.79920 27 Al 2 py Val( 3p) 0.34200 -0.02039 28 Al 2 py Ryd( 4p) 0.00827 0.20705 29 Al 2 pz Cor( 2p) 1.99992 -2.80335 30 Al 2 pz Val( 3p) 0.29872 -0.06806 31 Al 2 pz Ryd( 4p) 0.00416 0.14224 32 Al 2 dxy Ryd( 3d) 0.01550 0.48052 33 Al 2 dxz Ryd( 3d) 0.01047 0.48620 34 Al 2 dyz Ryd( 3d) 0.00894 0.42106 35 Al 2 dx2y2 Ryd( 3d) 0.01400 0.49910 36 Al 2 dz2 Ryd( 3d) 0.00509 0.46663 37 Cl 3 S Cor( 1S) 2.00000 -100.72240 38 Cl 3 S Cor( 2S) 1.99979 -10.05679 39 Cl 3 S Val( 3S) 1.86629 -1.13332 40 Cl 3 S Ryd( 4S) 0.00066 0.70254 41 Cl 3 px Cor( 2p) 1.99994 -7.28005 42 Cl 3 px Val( 3p) 1.78948 -0.41278 43 Cl 3 px Ryd( 4p) 0.00015 0.62427 44 Cl 3 py Cor( 2p) 1.99998 -7.27719 45 Cl 3 py Val( 3p) 1.92634 -0.39962 46 Cl 3 py Ryd( 4p) 0.00013 0.52810 47 Cl 3 pz Cor( 2p) 1.99997 -7.27991 48 Cl 3 pz Val( 3p) 1.84078 -0.42394 49 Cl 3 pz Ryd( 4p) 0.00024 0.52240 50 Cl 3 dxy Ryd( 3d) 0.00036 0.83425 51 Cl 3 dxz Ryd( 3d) 0.00316 0.93979 52 Cl 3 dyz Ryd( 3d) 0.00151 0.83024 53 Cl 3 dx2y2 Ryd( 3d) 0.00040 0.83588 54 Cl 3 dz2 Ryd( 3d) 0.00193 0.83365 55 Cl 4 S Cor( 1S) 2.00000 -100.72240 56 Cl 4 S Cor( 2S) 1.99979 -10.05679 57 Cl 4 S Val( 3S) 1.86629 -1.13332 58 Cl 4 S Ryd( 4S) 0.00066 0.70254 59 Cl 4 px Cor( 2p) 1.99994 -7.28006 60 Cl 4 px Val( 3p) 1.78948 -0.41278 61 Cl 4 px Ryd( 4p) 0.00015 0.62427 62 Cl 4 py Cor( 2p) 1.99998 -7.27719 63 Cl 4 py Val( 3p) 1.92634 -0.39962 64 Cl 4 py Ryd( 4p) 0.00013 0.52809 65 Cl 4 pz Cor( 2p) 1.99997 -7.27991 66 Cl 4 pz Val( 3p) 1.84078 -0.42394 67 Cl 4 pz Ryd( 4p) 0.00024 0.52239 68 Cl 4 dxy Ryd( 3d) 0.00036 0.83425 69 Cl 4 dxz Ryd( 3d) 0.00316 0.93979 70 Cl 4 dyz Ryd( 3d) 0.00151 0.83024 71 Cl 4 dx2y2 Ryd( 3d) 0.00040 0.83588 72 Cl 4 dz2 Ryd( 3d) 0.00193 0.83365 73 Cl 5 S Cor( 1S) 2.00000 -100.87470 74 Cl 5 S Cor( 2S) 1.99977 -9.78038 75 Cl 5 S Val( 3S) 1.88587 -1.09761 76 Cl 5 S Ryd( 4S) 0.00018 0.68560 77 Cl 5 px Cor( 2p) 1.99998 -7.22189 78 Cl 5 px Val( 3p) 1.92719 -0.34161 79 Cl 5 px Ryd( 4p) 0.00030 0.56031 80 Cl 5 py Cor( 2p) 1.99994 -7.22620 81 Cl 5 py Val( 3p) 1.74401 -0.37617 82 Cl 5 py Ryd( 4p) 0.00127 0.48546 83 Cl 5 pz Cor( 2p) 1.99999 -7.22206 84 Cl 5 pz Val( 3p) 1.92295 -0.34330 85 Cl 5 pz Ryd( 4p) 0.00035 0.50878 86 Cl 5 dxy Ryd( 3d) 0.00141 0.89585 87 Cl 5 dxz Ryd( 3d) 0.00003 0.85193 88 Cl 5 dyz Ryd( 3d) 0.00127 0.88601 89 Cl 5 dx2y2 Ryd( 3d) 0.00248 1.00806 90 Cl 5 dz2 Ryd( 3d) 0.00084 0.90602 91 Cl 6 S Cor( 1S) 2.00000 -100.87470 92 Cl 6 S Cor( 2S) 1.99977 -9.78038 93 Cl 6 S Val( 3S) 1.88587 -1.09761 94 Cl 6 S Ryd( 4S) 0.00018 0.68561 95 Cl 6 px Cor( 2p) 1.99998 -7.22189 96 Cl 6 px Val( 3p) 1.92720 -0.34161 97 Cl 6 px Ryd( 4p) 0.00030 0.56030 98 Cl 6 py Cor( 2p) 1.99994 -7.22621 99 Cl 6 py Val( 3p) 1.74400 -0.37618 100 Cl 6 py Ryd( 4p) 0.00127 0.48546 101 Cl 6 pz Cor( 2p) 1.99999 -7.22206 102 Cl 6 pz Val( 3p) 1.92295 -0.34330 103 Cl 6 pz Ryd( 4p) 0.00035 0.50878 104 Cl 6 dxy Ryd( 3d) 0.00141 0.89582 105 Cl 6 dxz Ryd( 3d) 0.00003 0.85193 106 Cl 6 dyz Ryd( 3d) 0.00127 0.88601 107 Cl 6 dx2y2 Ryd( 3d) 0.00248 1.00808 108 Cl 6 dz2 Ryd( 3d) 0.00084 0.90602 109 Br 7 S Val( 4S) 1.89090 -0.71012 110 Br 7 S Ryd( 5S) 0.00002 19.04882 111 Br 7 px Val( 4p) 1.75782 -0.32307 112 Br 7 px Ryd( 5p) 0.00066 0.60298 113 Br 7 py Val( 4p) 1.82774 -0.31836 114 Br 7 py Ryd( 5p) 0.00057 0.57336 115 Br 7 pz Val( 4p) 1.91942 -0.31196 116 Br 7 pz Ryd( 5p) 0.00023 0.55460 117 Br 8 S Val( 4S) 1.89090 -0.71012 118 Br 8 S Ryd( 5S) 0.00002 19.04886 119 Br 8 px Val( 4p) 1.75789 -0.32306 120 Br 8 px Ryd( 5p) 0.00065 0.60299 121 Br 8 py Val( 4p) 1.82768 -0.31836 122 Br 8 py Ryd( 5p) 0.00057 0.57335 123 Br 8 pz Val( 4p) 1.91942 -0.31195 124 Br 8 pz Ryd( 5p) 0.00023 0.55460 [ 56 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.31631 9.99924 1.60994 0.07451 11.68369 Al 2 1.31632 9.99924 1.60993 0.07451 11.68368 Cl 3 -0.43111 9.99969 7.42289 0.00854 17.43111 Cl 4 -0.43110 9.99969 7.42288 0.00854 17.43110 Cl 5 -0.48785 9.99968 7.48003 0.00814 17.48785 Cl 6 -0.48785 9.99968 7.48003 0.00814 17.48785 Br 7 -0.39736 28.00000 7.39588 0.00147 35.39736 Br 8 -0.39736 28.00000 7.39589 0.00147 35.39736 ======================================================================= * Total * 0.00000 115.99721 47.81747 0.18533 164.00000 Natural Population -------------------------------------------------------- Effective Core 56.00000 Core 59.99721 ( 99.9953% of 60) Valence 47.81747 ( 99.6197% of 48) Natural Minimal Basis 163.81467 ( 99.8870% of 164) Natural Rydberg Basis 0.18533 ( 0.1130% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.63)3p( 0.98)3d( 0.05)4p( 0.02) Al 2 [core]3S( 0.63)3p( 0.98)3d( 0.05)4p( 0.02) Cl 3 [core]3S( 1.87)3p( 5.56)3d( 0.01) Cl 4 [core]3S( 1.87)3p( 5.56)3d( 0.01) Cl 5 [core]3S( 1.89)3p( 5.59)3d( 0.01) Cl 6 [core]3S( 1.89)3p( 5.59)3d( 0.01) Br 7 [core]4S( 1.89)4p( 5.50) Br 8 [core]4S( 1.89)4p( 5.50) 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) 1.90 162.96695 1.03305 30 8 0 16 0 4 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 56.00000 Core 59.99719 ( 99.995% of 60) Valence Lewis 46.96976 ( 97.854% of 48) ================== ============================ Total Lewis 162.96695 ( 99.370% of 164) ----------------------------------------------------- Valence non-Lewis 0.84702 ( 0.516% of 164) Rydberg non-Lewis 0.18604 ( 0.113% of 164) ================== ============================ Total non-Lewis 1.03305 ( 0.630% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96824) BD ( 1)Al 1 -Cl 3 ( 12.06%) 0.3473*Al 1 s( 20.14%)p 3.80( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 0.0002 -0.4960 -0.0153 -0.0001 0.2066 0.0046 -0.0002 -0.6894 -0.0461 0.0619 -0.1381 0.0590 -0.0618 -0.0447 ( 87.94%) 0.9378*Cl 3 s( 22.77%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 0.0002 -0.4771 -0.0078 0.0000 0.6569 0.0005 0.0000 -0.2599 -0.0002 0.0000 0.5215 -0.0048 0.0070 -0.0288 0.0115 -0.0075 -0.0175 2. (1.96823) BD ( 1)Al 1 -Cl 4 ( 12.06%) 0.3472*Al 1 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0129 -0.0002 0.4960 0.0153 0.0001 -0.2066 -0.0046 -0.0002 -0.6894 -0.0461 -0.0619 -0.1381 0.0590 0.0618 0.0447 ( 87.94%) 0.9378*Cl 4 s( 22.76%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 -0.0002 0.4771 0.0078 0.0000 -0.6569 -0.0005 0.0000 0.2599 0.0002 0.0000 0.5215 -0.0048 -0.0070 -0.0288 0.0115 0.0075 0.0175 3. (1.97671) BD ( 1)Al 1 -Cl 5 ( 17.32%) 0.4162*Al 1 s( 29.95%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 0.0001 -0.5471 0.0127 0.0000 0.1359 0.0057 0.0000 -0.8081 -0.0506 0.0000 0.0000 0.0000 0.0235 0.0000 0.0000 0.1444 0.0702 ( 82.68%) 0.9093*Cl 5 s( 28.99%)p 2.44( 70.82%)d 0.01( 0.19%) 0.0000 0.0000 -0.5384 0.0003 0.0000 -0.1028 0.0000 0.0000 0.8349 -0.0254 0.0000 0.0000 0.0000 0.0095 0.0000 0.0000 0.0363 0.0212 4. (1.96928) BD ( 1)Al 1 -Br 8 ( 21.10%) 0.4594*Al 1 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 -0.0001 0.5444 -0.0001 -0.0001 -0.6688 -0.0475 0.0000 -0.4767 -0.0365 0.0000 0.0000 0.0000 0.1428 0.0000 0.0000 0.0234 -0.0674 ( 78.90%) 0.8882*Br 8 s( 21.65%)p 3.62( 78.35%) 0.4653 0.0010 0.7005 0.0182 0.5405 0.0170 0.0000 0.0000 5. (1.96823) BD ( 1)Al 2 -Cl 3 ( 12.06%) 0.3472*Al 2 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 -0.0002 0.4959 0.0153 0.0001 -0.2067 -0.0046 -0.0002 -0.6894 -0.0461 0.0619 0.1381 -0.0590 -0.0618 -0.0447 ( 87.94%) 0.9378*Cl 3 s( 22.76%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 0.0002 -0.4770 -0.0078 0.0000 -0.6568 -0.0005 0.0000 0.2600 0.0002 0.0000 0.5215 -0.0048 0.0070 0.0288 -0.0115 -0.0075 -0.0175 6. (1.96824) BD ( 1)Al 2 -Cl 4 ( 12.06%) 0.3473*Al 2 s( 20.14%)p 3.80( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0129 0.0002 -0.4959 -0.0153 -0.0001 0.2067 0.0046 -0.0002 -0.6894 -0.0461 -0.0619 0.1381 -0.0590 0.0618 0.0447 ( 87.94%) 0.9378*Cl 4 s( 22.77%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 -0.0002 0.4771 0.0078 0.0000 0.6568 0.0005 0.0000 -0.2600 -0.0002 0.0000 0.5215 -0.0048 -0.0070 0.0288 -0.0115 0.0075 0.0175 7. (1.97671) BD ( 1)Al 2 -Cl 6 ( 17.32%) 0.4162*Al 2 s( 29.95%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 -0.0001 0.5471 -0.0127 0.0000 0.1357 0.0057 0.0000 -0.8082 -0.0506 0.0000 0.0000 0.0000 -0.0234 0.0000 0.0000 -0.1444 -0.0702 ( 82.68%) 0.9093*Cl 6 s( 28.99%)p 2.44( 70.82%)d 0.01( 0.19%) 0.0000 0.0000 0.5384 -0.0003 0.0000 -0.1026 0.0000 0.0000 0.8349 -0.0254 0.0000 0.0000 0.0000 -0.0095 0.0000 0.0000 -0.0363 -0.0212 8. (1.96928) BD ( 1)Al 2 -Br 7 ( 21.10%) 0.4594*Al 2 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 0.0001 -0.5444 0.0002 -0.0001 -0.6689 -0.0475 0.0000 -0.4765 -0.0365 0.0000 0.0000 0.0000 -0.1428 0.0000 0.0000 -0.0234 0.0674 ( 78.90%) 0.8882*Br 7 s( 21.65%)p 3.62( 78.35%) -0.4653 -0.0010 0.7007 0.0182 0.5403 0.0170 0.0000 0.0000 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. (1.99943) 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 0.0009 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0001 11. (1.99993) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 1.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99995) CR ( 4)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 -0.0001 0.0000 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. (1.99943) 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 -0.0009 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0001 16. (1.99993) CR ( 3)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 -1.0000 -0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99995) CR ( 4)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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 0.0001 0.0000 0.0000 0.0000 19. (2.00000) CR ( 1)Cl 3 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 20. (1.99979) CR ( 2)Cl 3 s(100.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99994) CR ( 3)Cl 3 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 22. (1.99998) CR ( 4)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99997) CR ( 5)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 24. (2.00000) CR ( 1)Cl 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 25. (1.99979) CR ( 2)Cl 4 s(100.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99994) CR ( 3)Cl 4 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 27. (1.99998) CR ( 4)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99997) CR ( 5)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 29. (2.00000) CR ( 1)Cl 5 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 30. (1.99977) CR ( 2)Cl 5 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99998) CR ( 3)Cl 5 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 32. (1.99994) CR ( 4)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (1.99999) CR ( 5)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (2.00000) CR ( 1)Cl 6 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 35. (1.99977) CR ( 2)Cl 6 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (1.99998) CR ( 3)Cl 6 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 37. (1.99994) CR ( 4)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.99999) CR ( 5)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (1.98242) LP ( 1)Cl 3 s( 54.48%)p 0.84( 45.49%)d 0.00( 0.03%) 0.0000 -0.0002 0.7380 -0.0089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.6745 -0.0037 -0.0003 0.0000 0.0000 0.0003 -0.0171 40. (1.95287) LP ( 2)Cl 3 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.3679 0.0020 -0.0001 0.9296 0.0054 0.0000 -0.0001 0.0000 0.0000 -0.0084 -0.0215 0.0000 0.0000 41. (1.98242) LP ( 1)Cl 4 s( 54.48%)p 0.84( 45.49%)d 0.00( 0.03%) 0.0000 -0.0002 0.7380 -0.0089 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.6745 0.0037 -0.0003 0.0000 0.0000 0.0003 -0.0171 42. (1.95287) LP ( 2)Cl 4 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.3679 0.0020 -0.0001 0.9296 0.0054 0.0000 0.0001 0.0000 0.0000 0.0084 0.0215 0.0000 0.0000 43. (1.98350) LP ( 1)Cl 5 s( 70.98%)p 0.41( 29.00%)d 0.00( 0.02%) 0.0000 -0.0004 0.8425 0.0004 0.0000 -0.0556 0.0003 0.0002 0.5356 -0.0083 0.0000 0.0000 0.0000 0.0027 0.0000 0.0000 0.0109 0.0066 44. (1.93152) LP ( 2)Cl 5 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0000 0.0000 0.0087 -0.0007 0.0000 -0.9928 -0.0109 0.0000 -0.1167 -0.0012 0.0000 -0.0001 0.0000 0.0239 0.0000 0.0000 -0.0067 0.0004 45. (1.92441) LP ( 3)Cl 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0117 0.0000 0.0031 -0.0248 0.0000 0.0000 46. (1.98350) LP ( 1)Cl 6 s( 70.98%)p 0.41( 29.00%)d 0.00( 0.02%) 0.0000 -0.0004 0.8425 0.0004 0.0000 0.0555 -0.0003 -0.0002 -0.5356 0.0083 0.0000 0.0000 0.0000 0.0027 0.0000 0.0000 0.0109 0.0066 47. (1.93152) LP ( 2)Cl 6 s( 0.01%)p 1.00( 99.93%)d 0.00( 0.06%) 0.0000 0.0000 0.0087 -0.0007 0.0000 0.9928 0.0109 0.0000 0.1165 0.0012 0.0000 0.0002 0.0000 0.0240 0.0000 0.0000 -0.0067 0.0004 48. (1.92441) LP ( 3)Cl 6 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0117 0.0000 -0.0031 0.0248 0.0000 0.0000 49. (1.97997) LP ( 1)Br 7 s( 78.30%)p 0.28( 21.70%) 0.8848 -0.0005 0.3540 0.0014 0.3029 0.0012 0.0000 0.0000 50. (1.92813) LP ( 2)Br 7 s( 0.04%)p99.99( 99.96%) 0.0210 0.0003 0.6192 -0.0055 -0.7849 0.0068 0.0002 0.0000 51. (1.91961) LP ( 3)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 1.0000 -0.0099 52. (1.97997) LP ( 1)Br 8 s( 78.30%)p 0.28( 21.70%) 0.8848 -0.0005 -0.3539 -0.0014 -0.3030 -0.0012 0.0000 0.0000 53. (1.92813) LP ( 2)Br 8 s( 0.04%)p99.99( 99.96%) 0.0210 0.0003 -0.6194 0.0055 0.7848 -0.0068 -0.0002 0.0000 54. (1.91961) LP ( 3)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 0.0001 0.0000 1.0000 -0.0099 55. (0.02589) RY*( 1)Al 1 s( 0.14%)p99.99( 20.38%)d99.99( 79.48%) 0.0000 0.0000 0.0299 0.0217 0.0000 -0.1870 0.3877 0.0000 0.0679 -0.1182 0.0000 -0.0001 0.0001 -0.6208 0.0002 -0.0001 0.5704 0.2899 56. (0.02303) RY*( 2)Al 1 s( 0.00%)p 1.00( 19.86%)d 4.04( 80.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.2209 0.3870 0.0001 0.8178 -0.3643 -0.0001 0.0000 57. (0.02014) RY*( 3)Al 1 s( 0.03%)p99.99( 36.65%)d99.99( 63.32%) 0.0000 0.0000 -0.0014 0.0162 0.0000 -0.0590 0.2092 0.0000 -0.1649 0.5405 0.0000 0.0000 0.0000 -0.5299 0.0000 -0.0001 -0.5929 -0.0282 58. (0.00828) RY*( 4)Al 1 s( 0.00%)p 1.00( 1.19%)d82.72( 98.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 0.1093 0.0000 0.3608 0.9262 0.0000 0.0000 59. (0.00520) RY*( 5)Al 1 s( 1.92%)p33.82( 64.83%)d17.35( 33.26%) 0.0000 0.0000 0.0071 0.1383 0.0000 0.0193 0.5861 0.0000 0.0347 0.5507 0.0000 0.0000 0.0000 0.5201 0.0000 0.0000 0.2317 0.0916 60. (0.00311) RY*( 6)Al 1 s( 4.59%)p10.42( 47.86%)d10.35( 47.55%) 0.0000 0.0000 0.0173 0.2136 0.0000 -0.0078 0.4363 0.0000 -0.0148 -0.5366 0.0000 0.0000 0.0002 0.1550 -0.0001 0.0000 -0.4851 0.4649 61. (0.00206) RY*( 7)Al 1 s( 0.00%)p 1.00( 83.46%)d 0.20( 16.54%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 -0.0240 -0.9132 0.0000 0.4037 -0.0495 -0.0001 -0.0001 62. (0.00187) RY*( 8)Al 1 s( 8.18%)p 3.04( 24.91%)d 8.18( 66.91%) 0.0000 0.0000 -0.0222 0.2852 0.0000 0.0506 0.4034 0.0000 -0.0240 -0.2885 0.0000 0.0000 0.0002 -0.0817 -0.0001 0.0000 0.0005 -0.8139 63. (0.00068) RY*( 9)Al 1 s( 85.27%)p 0.14( 12.35%)d 0.03( 2.38%) 0.0000 0.0000 -0.0038 0.9234 0.0000 -0.0271 -0.3266 0.0000 0.0237 0.1249 0.0000 0.0000 0.0001 -0.0631 0.0000 0.0000 0.0707 0.1215 64. (0.02589) RY*( 1)Al 2 s( 0.14%)p99.99( 20.38%)d99.99( 79.48%) 0.0000 0.0000 0.0299 0.0217 0.0000 0.1870 -0.3876 0.0000 -0.0680 0.1183 0.0000 0.0001 -0.0001 -0.6210 0.0002 -0.0001 0.5702 0.2899 65. (0.02303) RY*( 2)Al 2 s( 0.00%)p 1.00( 19.86%)d 4.04( 80.14%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0001 0.0000 0.0000 0.0000 0.0000 0.2209 -0.3870 0.0002 0.8177 -0.3645 -0.0002 -0.0001 66. (0.02014) RY*( 3)Al 2 s( 0.03%)p99.99( 36.66%)d99.99( 63.32%) 0.0000 0.0000 -0.0014 0.0163 0.0000 0.0591 -0.2094 0.0000 0.1649 -0.5404 0.0000 0.0000 0.0000 -0.5297 0.0000 -0.0001 -0.5931 -0.0281 67. (0.00828) RY*( 4)Al 2 s( 0.00%)p 1.00( 1.19%)d82.73( 98.81%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0003 -0.1093 0.0000 0.3610 0.9261 0.0000 0.0000 68. (0.00520) RY*( 5)Al 2 s( 1.92%)p33.83( 64.83%)d17.35( 33.26%) 0.0000 0.0000 0.0071 0.1383 0.0000 -0.0193 -0.5862 0.0000 -0.0347 -0.5505 0.0000 0.0000 0.0000 0.5199 0.0000 0.0000 0.2320 0.0916 69. (0.00311) RY*( 6)Al 2 s( 4.60%)p10.41( 47.86%)d10.35( 47.54%) 0.0000 0.0000 0.0173 0.2137 0.0000 0.0078 -0.4362 0.0000 0.0148 0.5367 0.0000 0.0000 -0.0002 0.1552 -0.0001 0.0000 -0.4851 0.4648 70. (0.00206) RY*( 7)Al 2 s( 0.00%)p 1.00( 83.46%)d 0.20( 16.54%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0002 0.0000 0.0240 0.9132 0.0000 0.4037 -0.0496 -0.0001 -0.0001 71. (0.00187) RY*( 8)Al 2 s( 8.18%)p 3.04( 24.90%)d 8.18( 66.92%) 0.0000 0.0000 -0.0222 0.2851 0.0000 -0.0506 -0.4033 0.0000 0.0240 0.2886 0.0000 0.0000 -0.0003 -0.0818 -0.0001 0.0000 0.0005 -0.8139 72. (0.00068) RY*( 9)Al 2 s( 85.27%)p 0.14( 12.35%)d 0.03( 2.37%) 0.0000 0.0000 -0.0038 0.9234 0.0000 0.0271 0.3265 0.0000 -0.0237 -0.1249 0.0000 0.0000 -0.0001 -0.0631 0.0000 0.0000 0.0707 0.1215 73. (0.00039) RY*( 1)Cl 3 s( 0.35%)p25.65( 9.02%)d99.99( 90.62%) 0.0000 0.0000 -0.0006 0.0593 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 -0.0216 -0.2996 -0.2240 0.0000 -0.0001 0.4021 -0.8333 74. (0.00035) RY*( 2)Cl 3 s( 67.55%)p 0.22( 14.69%)d 0.26( 17.76%) 0.0000 0.0000 0.0005 0.8219 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0105 -0.3831 -0.2268 -0.0002 -0.0001 -0.3433 0.0912 75. (0.00026) RY*( 3)Cl 3 s( 10.71%)p 0.32( 3.44%)d 8.02( 85.86%) 0.0000 0.0000 0.0003 0.3272 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 0.0073 -0.1853 0.7220 0.0001 0.0001 0.5570 0.1644 76. (0.00026) RY*( 4)Cl 3 s( 0.00%)p 1.00( 9.55%)d 9.47( 90.45%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0393 -0.2784 0.0000 -0.0148 0.1273 0.0000 0.0000 -0.0001 0.0000 0.8990 -0.3102 -0.0001 0.0000 77. (0.00018) RY*( 5)Cl 3 s( 0.00%)p 1.00( 47.43%)d 1.11( 52.57%) 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0132 -0.6240 0.0000 -0.0124 0.2908 0.0000 0.0000 0.0001 -0.0001 -0.4344 -0.5805 0.0004 0.0002 78. (0.00014) RY*( 6)Cl 3 s( 0.00%)p 1.00( 43.60%)d 1.29( 56.40%) 0.0000 0.0000 0.0000 0.0001 0.0000 -0.0037 -0.5621 0.0000 0.0183 0.3460 0.0000 0.0000 0.0000 0.0000 0.0362 0.7501 0.0000 -0.0002 79. (0.00014) RY*( 7)Cl 3 s( 12.78%)p 2.90( 37.08%)d 3.92( 50.14%) 0.0000 0.0000 -0.0091 0.3574 0.0000 0.0000 0.0003 0.0000 0.0000 0.0000 0.0000 0.0220 0.6085 -0.4472 0.0002 0.0002 0.5196 0.1770 80. (0.00005) RY*( 8)Cl 3 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 81. (0.00002) RY*( 9)Cl 3 s( 8.60%)p 4.17( 35.89%)d 6.45( 55.51%) 82. (0.00039) RY*( 1)Cl 4 s( 0.35%)p25.73( 9.02%)d99.99( 90.63%) 0.0000 0.0000 -0.0006 0.0592 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0216 0.2996 -0.2240 0.0000 0.0001 0.4021 -0.8333 83. (0.00035) RY*( 2)Cl 4 s( 67.55%)p 0.22( 14.69%)d 0.26( 17.76%) 0.0000 0.0000 0.0005 0.8219 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 -0.0105 0.3831 -0.2268 0.0000 0.0000 -0.3433 0.0911 84. (0.00026) RY*( 3)Cl 4 s( 10.71%)p 0.32( 3.44%)d 8.02( 85.85%) 0.0000 0.0000 0.0003 0.3272 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0073 0.1853 0.7219 0.0000 0.0001 0.5570 0.1644 85. (0.00026) RY*( 4)Cl 4 s( 0.00%)p 1.00( 9.54%)d 9.48( 90.46%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0393 0.2784 0.0000 0.0148 -0.1273 0.0000 0.0000 0.0000 0.0000 0.8991 -0.3102 0.0000 0.0000 86. (0.00018) RY*( 5)Cl 4 s( 0.00%)p 1.00( 47.43%)d 1.11( 52.57%) 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0132 -0.6240 0.0000 -0.0124 0.2907 0.0000 0.0000 -0.0001 -0.0001 0.4343 0.5806 0.0002 0.0002 87. (0.00014) RY*( 6)Cl 4 s( 0.00%)p 1.00( 43.61%)d 1.29( 56.39%) 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0037 0.5621 0.0000 -0.0183 -0.3461 0.0000 0.0000 0.0001 -0.0001 0.0362 0.7501 0.0000 0.0001 88. (0.00014) RY*( 7)Cl 4 s( 12.78%)p 2.90( 37.08%)d 3.92( 50.14%) 0.0000 0.0000 -0.0091 0.3574 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -0.0220 -0.6085 -0.4472 -0.0001 -0.0002 0.5196 0.1771 89. (0.00005) RY*( 8)Cl 4 s( 0.00%)p 1.00( 99.66%)d 0.00( 0.34%) 90. (0.00002) RY*( 9)Cl 4 s( 8.60%)p 4.17( 35.89%)d 6.45( 55.51%) 91. (0.00027) RY*( 1)Cl 5 s( 60.64%)p 0.15( 9.09%)d 0.50( 30.27%) 0.0000 0.0000 0.0013 0.7787 0.0000 -0.0149 0.2046 0.0000 -0.0079 -0.2208 0.0000 0.0000 0.0000 -0.5341 0.0000 0.0000 0.0732 0.1097 92. (0.00015) RY*( 2)Cl 5 s( 7.94%)p 2.80( 22.24%)d 8.79( 69.82%) 0.0000 0.0000 -0.0082 0.2817 0.0000 0.0050 0.4671 0.0000 0.0292 0.0576 0.0000 0.0000 -0.0001 0.4034 0.0000 -0.0001 -0.6346 -0.3643 93. (0.00011) RY*( 3)Cl 5 s( 0.00%)p 1.00( 46.06%)d 1.17( 53.94%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0105 0.6786 0.0000 -0.0720 0.7309 -0.0001 0.0000 94. (0.00012) RY*( 4)Cl 5 s( 1.17%)p50.87( 59.28%)d33.94( 39.55%) 0.0000 0.0000 0.0100 0.1075 0.0000 0.0171 0.0057 0.0000 -0.0356 -0.7689 0.0000 0.0000 0.0000 0.5510 0.0000 0.0000 0.1997 0.2282 95. (0.00007) RY*( 5)Cl 5 s( 0.00%)p 1.00( 50.13%)d 0.99( 49.87%) 96. (0.00004) RY*( 6)Cl 5 s( 7.17%)p10.03( 71.90%)d 2.92( 20.93%) 97. (0.00001) RY*( 7)Cl 5 s( 21.09%)p 1.33( 28.03%)d 2.41( 50.87%) 98. (0.00001) RY*( 8)Cl 5 s( 0.00%)p 1.00( 3.87%)d24.81( 96.13%) 99. (0.00000) RY*( 9)Cl 5 s( 2.01%)p 4.82( 9.70%)d43.86( 88.28%) 100. (0.00027) RY*( 1)Cl 6 s( 60.64%)p 0.15( 9.08%)d 0.50( 30.28%) 0.0000 0.0000 0.0013 0.7787 0.0000 0.0149 -0.2044 0.0000 0.0079 0.2208 0.0000 0.0000 0.0000 -0.5343 0.0000 0.0000 0.0730 0.1097 101. (0.00015) RY*( 2)Cl 6 s( 7.95%)p 2.80( 22.23%)d 8.78( 69.82%) 0.0000 0.0000 -0.0082 0.2819 0.0000 -0.0050 -0.4671 0.0000 -0.0292 -0.0575 0.0000 0.0000 0.0001 0.4036 0.0000 -0.0001 -0.6344 -0.3643 102. (0.00011) RY*( 3)Cl 6 s( 0.00%)p 1.00( 46.07%)d 1.17( 53.93%) 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0105 -0.6787 0.0000 -0.0718 0.7309 -0.0001 0.0000 103. (0.00012) RY*( 4)Cl 6 s( 1.17%)p50.82( 59.28%)d33.90( 39.55%) 0.0000 0.0000 0.0100 0.1075 0.0000 -0.0171 -0.0055 0.0000 0.0356 0.7689 0.0000 0.0000 0.0000 0.5509 0.0000 0.0000 0.2000 0.2282 104. (0.00007) RY*( 5)Cl 6 s( 0.00%)p 1.00( 50.12%)d 1.00( 49.88%) 105. (0.00004) RY*( 6)Cl 6 s( 7.17%)p10.03( 71.92%)d 2.92( 20.92%) 106. (0.00001) RY*( 7)Cl 6 s( 21.08%)p 1.33( 28.04%)d 2.41( 50.88%) 107. (0.00001) RY*( 8)Cl 6 s( 0.00%)p 1.00( 3.87%)d24.82( 96.13%) 108. (0.00000) RY*( 9)Cl 6 s( 2.01%)p 4.83( 9.70%)d43.93( 88.29%) 109. (0.00007) RY*( 1)Br 7 s( 13.24%)p 6.56( 86.76%) 110. (0.00005) RY*( 2)Br 7 s( 2.69%)p36.22( 97.31%) 111. (0.00004) RY*( 3)Br 7 s( 0.00%)p 1.00(100.00%) 112. (0.00001) RY*( 4)Br 7 s( 84.09%)p 0.19( 15.91%) 113. (0.00007) RY*( 1)Br 8 s( 13.24%)p 6.55( 86.76%) 114. (0.00005) RY*( 2)Br 8 s( 2.69%)p36.11( 97.31%) 115. (0.00004) RY*( 3)Br 8 s( 0.00%)p 1.00(100.00%) 116. (0.00001) RY*( 4)Br 8 s( 84.08%)p 0.19( 15.92%) 117. (0.13486) BD*( 1)Al 1 -Cl 3 ( 87.94%) 0.9378*Al 1 s( 20.14%)p 3.80( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 0.0002 -0.4960 -0.0153 -0.0001 0.2066 0.0046 -0.0002 -0.6894 -0.0461 0.0619 -0.1381 0.0590 -0.0618 -0.0447 ( 12.06%) -0.3473*Cl 3 s( 22.77%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 0.0002 -0.4771 -0.0078 0.0000 0.6569 0.0005 0.0000 -0.2599 -0.0002 0.0000 0.5215 -0.0048 0.0070 -0.0288 0.0115 -0.0075 -0.0175 118. (0.13488) BD*( 1)Al 1 -Cl 4 ( 87.94%) 0.9378*Al 1 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0129 -0.0002 0.4960 0.0153 0.0001 -0.2066 -0.0046 -0.0002 -0.6894 -0.0461 -0.0619 -0.1381 0.0590 0.0618 0.0447 ( 12.06%) -0.3472*Cl 4 s( 22.76%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 -0.0002 0.4771 0.0078 0.0000 -0.6569 -0.0005 0.0000 0.2599 0.0002 0.0000 0.5215 -0.0048 -0.0070 -0.0288 0.0115 0.0075 0.0175 119. (0.07897) BD*( 1)Al 1 -Cl 5 ( 82.68%) 0.9093*Al 1 s( 29.95%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 0.0001 -0.5471 0.0127 0.0000 0.1359 0.0057 0.0000 -0.8081 -0.0506 0.0000 0.0000 0.0000 0.0235 0.0000 0.0000 0.1444 0.0702 ( 17.32%) -0.4162*Cl 5 s( 28.99%)p 2.44( 70.82%)d 0.01( 0.19%) 0.0000 0.0000 -0.5384 0.0003 0.0000 -0.1028 0.0000 0.0000 0.8349 -0.0254 0.0000 0.0000 0.0000 0.0095 0.0000 0.0000 0.0363 0.0212 120. (0.07480) BD*( 1)Al 1 -Br 8 ( 78.90%) 0.8882*Al 1 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 -0.0001 0.5444 -0.0001 -0.0001 -0.6688 -0.0475 0.0000 -0.4767 -0.0365 0.0000 0.0000 0.0000 0.1428 0.0000 0.0000 0.0234 -0.0674 ( 21.10%) -0.4594*Br 8 s( 21.65%)p 3.62( 78.35%) 0.4653 0.0010 0.7005 0.0182 0.5405 0.0170 0.0000 0.0000 121. (0.13488) BD*( 1)Al 2 -Cl 3 ( 87.94%) 0.9378*Al 2 s( 20.14%)p 3.81( 76.64%)d 0.16( 3.22%) 0.0000 0.0010 -0.4486 -0.0129 -0.0002 0.4959 0.0153 0.0001 -0.2067 -0.0046 -0.0002 -0.6894 -0.0461 0.0619 0.1381 -0.0590 -0.0618 -0.0447 ( 12.06%) -0.3472*Cl 3 s( 22.76%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 0.0002 -0.4770 -0.0078 0.0000 -0.6568 -0.0005 0.0000 0.2600 0.0002 0.0000 0.5215 -0.0048 0.0070 0.0288 -0.0115 -0.0075 -0.0175 122. (0.13486) BD*( 1)Al 2 -Cl 4 ( 87.94%) 0.9378*Al 2 s( 20.14%)p 3.80( 76.64%)d 0.16( 3.22%) 0.0000 -0.0010 0.4486 0.0129 0.0002 -0.4959 -0.0153 -0.0001 0.2067 0.0046 -0.0002 -0.6894 -0.0461 -0.0619 0.1381 -0.0590 0.0618 0.0447 ( 12.06%) -0.3473*Cl 4 s( 22.77%)p 3.39( 77.10%)d 0.01( 0.14%) 0.0000 -0.0002 0.4771 0.0078 0.0000 0.6568 0.0005 0.0000 -0.2600 -0.0002 0.0000 0.5215 -0.0048 -0.0070 0.0288 -0.0115 0.0075 0.0175 123. (0.07897) BD*( 1)Al 2 -Cl 6 ( 82.68%) 0.9093*Al 2 s( 29.95%)p 2.25( 67.41%)d 0.09( 2.63%) 0.0000 -0.0001 0.5471 -0.0127 0.0000 0.1357 0.0057 0.0000 -0.8082 -0.0506 0.0000 0.0000 0.0000 -0.0234 0.0000 0.0000 -0.1444 -0.0702 ( 17.32%) -0.4162*Cl 6 s( 28.99%)p 2.44( 70.82%)d 0.01( 0.19%) 0.0000 0.0000 0.5384 -0.0003 0.0000 -0.1026 0.0000 0.0000 0.8349 -0.0254 0.0000 0.0000 0.0000 -0.0095 0.0000 0.0000 -0.0363 -0.0212 124. (0.07480) BD*( 1)Al 2 -Br 7 ( 78.90%) 0.8882*Al 2 s( 29.64%)p 2.29( 67.81%)d 0.09( 2.55%) 0.0000 0.0001 -0.5444 0.0002 -0.0001 -0.6689 -0.0475 0.0000 -0.4765 -0.0365 0.0000 0.0000 0.0000 -0.1428 0.0000 0.0000 -0.0234 0.0674 ( 21.10%) -0.4594*Br 7 s( 21.65%)p 3.62( 78.35%) -0.4653 -0.0010 0.7007 0.0182 0.5403 0.0170 0.0000 0.0000 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Al 1 -Cl 3 44.9 338.0 36.9 337.6 8.0 126.2 158.4 8.9 2. BD ( 1)Al 1 -Cl 4 135.1 338.0 143.1 337.6 8.0 53.8 158.4 8.9 3. BD ( 1)Al 1 -Cl 5 90.0 96.7 90.0 99.4 2.7 -- -- -- 4. BD ( 1)Al 1 -Br 8 90.0 218.2 90.0 215.6 2.6 -- -- -- 5. BD ( 1)Al 2 -Cl 3 44.9 157.9 36.9 157.5 8.0 126.2 338.4 8.9 6. BD ( 1)Al 2 -Cl 4 135.1 157.9 143.1 157.5 8.0 53.8 338.4 8.9 7. BD ( 1)Al 2 -Cl 6 90.0 276.7 90.0 279.4 2.7 -- -- -- 8. BD ( 1)Al 2 -Br 7 90.0 38.2 90.0 35.6 2.6 -- -- -- 39. LP ( 1)Cl 3 -- -- 0.0 0.0 -- -- -- -- 40. LP ( 2)Cl 3 -- -- 90.0 68.4 -- -- -- -- 41. LP ( 1)Cl 4 -- -- 180.0 0.0 -- -- -- -- 42. LP ( 2)Cl 4 -- -- 90.0 68.4 -- -- -- -- 43. LP ( 1)Cl 5 -- -- 90.0 96.0 -- -- -- -- 44. LP ( 2)Cl 5 -- -- 90.0 186.7 -- -- -- -- 45. LP ( 3)Cl 5 -- -- 0.0 0.0 -- -- -- -- 46. LP ( 1)Cl 6 -- -- 90.0 276.0 -- -- -- -- 47. LP ( 2)Cl 6 -- -- 90.0 6.7 -- -- -- -- 48. LP ( 3)Cl 6 -- -- 0.0 0.0 -- -- -- -- 50. LP ( 2)Br 7 -- -- 90.0 308.3 -- -- -- -- 51. LP ( 3)Br 7 -- -- 0.0 0.0 -- -- -- -- 53. LP ( 2)Br 8 -- -- 90.0 128.3 -- -- -- -- 54. LP ( 3)Br 8 -- -- 0.0 0.0 -- -- -- -- 117. BD*( 1)Al 1 -Cl 3 44.9 338.0 36.9 337.6 8.0 126.2 158.4 8.9 118. BD*( 1)Al 1 -Cl 4 135.1 338.0 143.1 337.6 8.0 53.8 158.4 8.9 121. BD*( 1)Al 2 -Cl 3 44.9 157.9 36.9 157.5 8.0 126.2 338.4 8.9 122. BD*( 1)Al 2 -Cl 4 135.1 157.9 143.1 157.5 8.0 53.8 338.4 8.9 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 / 56. RY*( 2)Al 1 0.54 1.06 0.021 1. BD ( 1)Al 1 -Cl 3 / 70. RY*( 7)Al 2 0.53 0.88 0.019 1. BD ( 1)Al 1 -Cl 3 /118. BD*( 1)Al 1 -Cl 4 2.86 0.70 0.041 1. BD ( 1)Al 1 -Cl 3 /119. BD*( 1)Al 1 -Cl 5 1.13 0.78 0.027 1. BD ( 1)Al 1 -Cl 3 /120. BD*( 1)Al 1 -Br 8 1.23 0.79 0.028 1. BD ( 1)Al 1 -Cl 3 /121. BD*( 1)Al 2 -Cl 3 0.89 0.70 0.023 1. BD ( 1)Al 1 -Cl 3 /122. BD*( 1)Al 2 -Cl 4 2.33 0.70 0.037 1. BD ( 1)Al 1 -Cl 3 /123. BD*( 1)Al 2 -Cl 6 0.51 0.78 0.018 1. BD ( 1)Al 1 -Cl 3 /124. BD*( 1)Al 2 -Br 7 0.81 0.79 0.023 2. BD ( 1)Al 1 -Cl 4 / 56. RY*( 2)Al 1 0.54 1.06 0.021 2. BD ( 1)Al 1 -Cl 4 / 70. RY*( 7)Al 2 0.53 0.88 0.019 2. BD ( 1)Al 1 -Cl 4 /117. BD*( 1)Al 1 -Cl 3 2.86 0.70 0.041 2. BD ( 1)Al 1 -Cl 4 /119. BD*( 1)Al 1 -Cl 5 1.13 0.78 0.027 2. BD ( 1)Al 1 -Cl 4 /120. BD*( 1)Al 1 -Br 8 1.23 0.79 0.028 2. BD ( 1)Al 1 -Cl 4 /121. BD*( 1)Al 2 -Cl 3 2.33 0.70 0.037 2. BD ( 1)Al 1 -Cl 4 /122. BD*( 1)Al 2 -Cl 4 0.89 0.70 0.023 2. BD ( 1)Al 1 -Cl 4 /123. BD*( 1)Al 2 -Cl 6 0.51 0.78 0.018 2. BD ( 1)Al 1 -Cl 4 /124. BD*( 1)Al 2 -Br 7 0.81 0.79 0.023 3. BD ( 1)Al 1 -Cl 5 / 57. RY*( 3)Al 1 0.90 1.10 0.028 3. BD ( 1)Al 1 -Cl 5 /117. BD*( 1)Al 1 -Cl 3 1.75 0.75 0.033 3. BD ( 1)Al 1 -Cl 5 /118. BD*( 1)Al 1 -Cl 4 1.75 0.75 0.033 3. BD ( 1)Al 1 -Cl 5 /120. BD*( 1)Al 1 -Br 8 0.91 0.84 0.025 4. BD ( 1)Al 1 -Br 8 /117. BD*( 1)Al 1 -Cl 3 2.72 0.58 0.036 4. BD ( 1)Al 1 -Br 8 /118. BD*( 1)Al 1 -Cl 4 2.72 0.58 0.036 4. BD ( 1)Al 1 -Br 8 /119. BD*( 1)Al 1 -Cl 5 1.85 0.66 0.032 5. BD ( 1)Al 2 -Cl 3 / 61. RY*( 7)Al 1 0.53 0.88 0.019 5. BD ( 1)Al 2 -Cl 3 / 65. RY*( 2)Al 2 0.54 1.06 0.021 5. BD ( 1)Al 2 -Cl 3 /117. BD*( 1)Al 1 -Cl 3 0.89 0.70 0.023 5. BD ( 1)Al 2 -Cl 3 /118. BD*( 1)Al 1 -Cl 4 2.33 0.70 0.037 5. BD ( 1)Al 2 -Cl 3 /119. BD*( 1)Al 1 -Cl 5 0.51 0.78 0.018 5. BD ( 1)Al 2 -Cl 3 /120. BD*( 1)Al 1 -Br 8 0.81 0.79 0.023 5. BD ( 1)Al 2 -Cl 3 /122. BD*( 1)Al 2 -Cl 4 2.86 0.70 0.041 5. BD ( 1)Al 2 -Cl 3 /123. BD*( 1)Al 2 -Cl 6 1.13 0.78 0.027 5. BD ( 1)Al 2 -Cl 3 /124. BD*( 1)Al 2 -Br 7 1.23 0.79 0.028 6. BD ( 1)Al 2 -Cl 4 / 61. RY*( 7)Al 1 0.53 0.88 0.019 6. BD ( 1)Al 2 -Cl 4 / 65. RY*( 2)Al 2 0.54 1.06 0.021 6. BD ( 1)Al 2 -Cl 4 /117. BD*( 1)Al 1 -Cl 3 2.33 0.70 0.037 6. BD ( 1)Al 2 -Cl 4 /118. BD*( 1)Al 1 -Cl 4 0.89 0.70 0.023 6. BD ( 1)Al 2 -Cl 4 /119. BD*( 1)Al 1 -Cl 5 0.51 0.78 0.018 6. BD ( 1)Al 2 -Cl 4 /120. BD*( 1)Al 1 -Br 8 0.81 0.79 0.023 6. BD ( 1)Al 2 -Cl 4 /121. BD*( 1)Al 2 -Cl 3 2.86 0.70 0.041 6. BD ( 1)Al 2 -Cl 4 /123. BD*( 1)Al 2 -Cl 6 1.13 0.78 0.027 6. BD ( 1)Al 2 -Cl 4 /124. BD*( 1)Al 2 -Br 7 1.23 0.79 0.028 7. BD ( 1)Al 2 -Cl 6 / 66. RY*( 3)Al 2 0.90 1.10 0.028 7. BD ( 1)Al 2 -Cl 6 /121. BD*( 1)Al 2 -Cl 3 1.75 0.75 0.033 7. BD ( 1)Al 2 -Cl 6 /122. BD*( 1)Al 2 -Cl 4 1.75 0.75 0.033 7. BD ( 1)Al 2 -Cl 6 /124. BD*( 1)Al 2 -Br 7 0.91 0.84 0.025 8. BD ( 1)Al 2 -Br 7 /121. BD*( 1)Al 2 -Cl 3 2.72 0.58 0.036 8. BD ( 1)Al 2 -Br 7 /122. BD*( 1)Al 2 -Cl 4 2.72 0.58 0.036 8. BD ( 1)Al 2 -Br 7 /123. BD*( 1)Al 2 -Cl 6 1.85 0.66 0.032 10. CR ( 2)Al 1 /121. BD*( 1)Al 2 -Cl 3 0.94 4.80 0.062 10. CR ( 2)Al 1 /122. BD*( 1)Al 2 -Cl 4 0.94 4.80 0.062 15. CR ( 2)Al 2 /117. BD*( 1)Al 1 -Cl 3 0.94 4.80 0.062 15. CR ( 2)Al 2 /118. BD*( 1)Al 1 -Cl 4 0.94 4.80 0.062 20. CR ( 2)Cl 3 / 55. RY*( 1)Al 1 0.51 10.44 0.065 20. CR ( 2)Cl 3 / 56. RY*( 2)Al 1 0.73 10.45 0.079 20. CR ( 2)Cl 3 / 64. RY*( 1)Al 2 0.51 10.44 0.065 20. CR ( 2)Cl 3 / 65. RY*( 2)Al 2 0.73 10.45 0.079 25. CR ( 2)Cl 4 / 55. RY*( 1)Al 1 0.51 10.44 0.065 25. CR ( 2)Cl 4 / 56. RY*( 2)Al 1 0.73 10.45 0.079 25. CR ( 2)Cl 4 / 64. RY*( 1)Al 2 0.51 10.44 0.065 25. CR ( 2)Cl 4 / 65. RY*( 2)Al 2 0.73 10.45 0.079 30. CR ( 2)Cl 5 / 55. RY*( 1)Al 1 0.54 10.17 0.066 30. CR ( 2)Cl 5 / 57. RY*( 3)Al 1 2.00 10.16 0.128 30. CR ( 2)Cl 5 / 60. RY*( 6)Al 1 0.66 10.07 0.073 35. CR ( 2)Cl 6 / 64. RY*( 1)Al 2 0.54 10.17 0.067 35. CR ( 2)Cl 6 / 66. RY*( 3)Al 2 2.00 10.16 0.128 35. CR ( 2)Cl 6 / 69. RY*( 6)Al 2 0.66 10.07 0.073 39. LP ( 1)Cl 3 / 55. RY*( 1)Al 1 0.54 1.19 0.023 39. LP ( 1)Cl 3 / 56. RY*( 2)Al 1 1.00 1.20 0.031 39. LP ( 1)Cl 3 / 64. RY*( 1)Al 2 0.54 1.19 0.023 39. LP ( 1)Cl 3 / 65. RY*( 2)Al 2 1.01 1.20 0.031 40. LP ( 2)Cl 3 /119. BD*( 1)Al 1 -Cl 5 2.94 0.51 0.035 40. LP ( 2)Cl 3 /120. BD*( 1)Al 1 -Br 8 3.14 0.51 0.036 40. LP ( 2)Cl 3 /123. BD*( 1)Al 2 -Cl 6 2.94 0.51 0.035 40. LP ( 2)Cl 3 /124. BD*( 1)Al 2 -Br 7 3.14 0.51 0.036 41. LP ( 1)Cl 4 / 55. RY*( 1)Al 1 0.54 1.19 0.023 41. LP ( 1)Cl 4 / 56. RY*( 2)Al 1 1.01 1.20 0.031 41. LP ( 1)Cl 4 / 64. RY*( 1)Al 2 0.54 1.19 0.023 41. LP ( 1)Cl 4 / 65. RY*( 2)Al 2 1.00 1.20 0.031 42. LP ( 2)Cl 4 /119. BD*( 1)Al 1 -Cl 5 2.94 0.51 0.035 42. LP ( 2)Cl 4 /120. BD*( 1)Al 1 -Br 8 3.14 0.51 0.036 42. LP ( 2)Cl 4 /123. BD*( 1)Al 2 -Cl 6 2.95 0.51 0.035 42. LP ( 2)Cl 4 /124. BD*( 1)Al 2 -Br 7 3.14 0.51 0.036 43. LP ( 1)Cl 5 / 55. RY*( 1)Al 1 0.60 1.28 0.025 43. LP ( 1)Cl 5 / 57. RY*( 3)Al 1 2.50 1.26 0.050 43. LP ( 1)Cl 5 / 60. RY*( 6)Al 1 0.92 1.17 0.029 43. LP ( 1)Cl 5 /120. BD*( 1)Al 1 -Br 8 1.23 1.00 0.032 44. LP ( 2)Cl 5 / 55. RY*( 1)Al 1 2.50 0.73 0.038 44. LP ( 2)Cl 5 / 57. RY*( 3)Al 1 0.72 0.72 0.020 44. LP ( 2)Cl 5 /113. RY*( 1)Br 8 0.65 4.03 0.047 44. LP ( 2)Cl 5 /116. RY*( 4)Br 8 0.82 16.07 0.104 44. LP ( 2)Cl 5 /117. BD*( 1)Al 1 -Cl 3 3.14 0.37 0.031 44. LP ( 2)Cl 5 /118. BD*( 1)Al 1 -Cl 4 3.14 0.37 0.031 44. LP ( 2)Cl 5 /120. BD*( 1)Al 1 -Br 8 7.37 0.45 0.052 45. LP ( 3)Cl 5 / 56. RY*( 2)Al 1 1.30 0.73 0.028 45. LP ( 3)Cl 5 / 58. RY*( 4)Al 1 1.92 0.75 0.034 45. LP ( 3)Cl 5 /117. BD*( 1)Al 1 -Cl 3 6.24 0.37 0.044 45. LP ( 3)Cl 5 /118. BD*( 1)Al 1 -Cl 4 6.24 0.37 0.044 46. LP ( 1)Cl 6 / 64. RY*( 1)Al 2 0.60 1.28 0.025 46. LP ( 1)Cl 6 / 66. RY*( 3)Al 2 2.50 1.26 0.050 46. LP ( 1)Cl 6 / 69. RY*( 6)Al 2 0.92 1.17 0.029 46. LP ( 1)Cl 6 /124. BD*( 1)Al 2 -Br 7 1.23 1.00 0.032 47. LP ( 2)Cl 6 / 64. RY*( 1)Al 2 2.50 0.73 0.038 47. LP ( 2)Cl 6 / 66. RY*( 3)Al 2 0.72 0.72 0.020 47. LP ( 2)Cl 6 /109. RY*( 1)Br 7 0.65 4.03 0.047 47. LP ( 2)Cl 6 /112. RY*( 4)Br 7 0.82 16.07 0.104 47. LP ( 2)Cl 6 /121. BD*( 1)Al 2 -Cl 3 3.14 0.37 0.031 47. LP ( 2)Cl 6 /122. BD*( 1)Al 2 -Cl 4 3.14 0.37 0.031 47. LP ( 2)Cl 6 /124. BD*( 1)Al 2 -Br 7 7.37 0.45 0.052 48. LP ( 3)Cl 6 / 65. RY*( 2)Al 2 1.30 0.73 0.028 48. LP ( 3)Cl 6 / 67. RY*( 4)Al 2 1.92 0.75 0.034 48. LP ( 3)Cl 6 /121. BD*( 1)Al 2 -Cl 3 6.24 0.37 0.044 48. LP ( 3)Cl 6 /122. BD*( 1)Al 2 -Cl 4 6.24 0.37 0.044 49. LP ( 1)Br 7 / 64. RY*( 1)Al 2 0.59 1.01 0.022 49. LP ( 1)Br 7 / 66. RY*( 3)Al 2 1.42 1.00 0.034 49. LP ( 1)Br 7 / 68. RY*( 5)Al 2 1.51 0.97 0.034 49. LP ( 1)Br 7 /109. RY*( 1)Br 7 0.66 4.31 0.048 49. LP ( 1)Br 7 /112. RY*( 4)Br 7 0.86 16.36 0.106 49. LP ( 1)Br 7 /123. BD*( 1)Al 2 -Cl 6 0.90 0.73 0.023 50. LP ( 2)Br 7 / 64. RY*( 1)Al 2 1.57 0.70 0.030 50. LP ( 2)Br 7 / 69. RY*( 6)Al 2 0.57 0.59 0.017 50. LP ( 2)Br 7 /121. BD*( 1)Al 2 -Cl 3 2.81 0.34 0.028 50. LP ( 2)Br 7 /122. BD*( 1)Al 2 -Cl 4 2.81 0.34 0.028 50. LP ( 2)Br 7 /123. BD*( 1)Al 2 -Cl 6 6.03 0.42 0.045 51. LP ( 3)Br 7 / 65. RY*( 2)Al 2 0.97 0.70 0.024 51. LP ( 3)Br 7 / 67. RY*( 4)Al 2 1.25 0.71 0.027 51. LP ( 3)Br 7 /121. BD*( 1)Al 2 -Cl 3 5.96 0.34 0.041 51. LP ( 3)Br 7 /122. BD*( 1)Al 2 -Cl 4 5.95 0.34 0.041 52. LP ( 1)Br 8 / 55. RY*( 1)Al 1 0.59 1.01 0.022 52. LP ( 1)Br 8 / 57. RY*( 3)Al 1 1.42 1.00 0.034 52. LP ( 1)Br 8 / 59. RY*( 5)Al 1 1.51 0.97 0.034 52. LP ( 1)Br 8 /113. RY*( 1)Br 8 0.66 4.31 0.048 52. LP ( 1)Br 8 /116. RY*( 4)Br 8 0.86 16.36 0.106 52. LP ( 1)Br 8 /119. BD*( 1)Al 1 -Cl 5 0.90 0.73 0.023 53. LP ( 2)Br 8 / 55. RY*( 1)Al 1 1.57 0.70 0.030 53. LP ( 2)Br 8 / 60. RY*( 6)Al 1 0.57 0.59 0.017 53. LP ( 2)Br 8 /117. BD*( 1)Al 1 -Cl 3 2.81 0.34 0.028 53. LP ( 2)Br 8 /118. BD*( 1)Al 1 -Cl 4 2.81 0.34 0.028 53. LP ( 2)Br 8 /119. BD*( 1)Al 1 -Cl 5 6.03 0.42 0.045 54. LP ( 3)Br 8 / 56. RY*( 2)Al 1 0.97 0.70 0.024 54. LP ( 3)Br 8 / 58. RY*( 4)Al 1 1.25 0.71 0.027 54. LP ( 3)Br 8 /117. BD*( 1)Al 1 -Cl 3 5.96 0.34 0.041 54. LP ( 3)Br 8 /118. BD*( 1)Al 1 -Cl 4 5.96 0.34 0.041 117. BD*( 1)Al 1 -Cl 3 / 55. RY*( 1)Al 1 1.29 0.36 0.068 117. BD*( 1)Al 1 -Cl 3 / 56. RY*( 2)Al 1 3.19 0.37 0.108 117. BD*( 1)Al 1 -Cl 3 / 76. RY*( 4)Cl 3 0.65 1.01 0.088 117. BD*( 1)Al 1 -Cl 3 /119. BD*( 1)Al 1 -Cl 5 1.83 0.08 0.034 117. BD*( 1)Al 1 -Cl 3 /120. BD*( 1)Al 1 -Br 8 2.79 0.09 0.043 118. BD*( 1)Al 1 -Cl 4 / 55. RY*( 1)Al 1 1.28 0.36 0.068 118. BD*( 1)Al 1 -Cl 4 / 56. RY*( 2)Al 1 3.20 0.37 0.109 118. BD*( 1)Al 1 -Cl 4 / 85. RY*( 4)Cl 4 0.65 1.01 0.088 118. BD*( 1)Al 1 -Cl 4 /119. BD*( 1)Al 1 -Cl 5 1.83 0.08 0.034 118. BD*( 1)Al 1 -Cl 4 /120. BD*( 1)Al 1 -Br 8 2.79 0.09 0.043 121. BD*( 1)Al 2 -Cl 3 / 64. RY*( 1)Al 2 1.28 0.36 0.068 121. BD*( 1)Al 2 -Cl 3 / 65. RY*( 2)Al 2 3.20 0.37 0.109 121. BD*( 1)Al 2 -Cl 3 / 76. RY*( 4)Cl 3 0.65 1.01 0.088 121. BD*( 1)Al 2 -Cl 3 /123. BD*( 1)Al 2 -Cl 6 1.83 0.08 0.034 121. BD*( 1)Al 2 -Cl 3 /124. BD*( 1)Al 2 -Br 7 2.79 0.09 0.043 122. BD*( 1)Al 2 -Cl 4 / 64. RY*( 1)Al 2 1.29 0.36 0.068 122. BD*( 1)Al 2 -Cl 4 / 65. RY*( 2)Al 2 3.19 0.37 0.108 122. BD*( 1)Al 2 -Cl 4 / 85. RY*( 4)Cl 4 0.65 1.01 0.088 122. BD*( 1)Al 2 -Cl 4 /123. BD*( 1)Al 2 -Cl 6 1.83 0.08 0.034 122. BD*( 1)Al 2 -Cl 4 /124. BD*( 1)Al 2 -Br 7 2.79 0.09 0.043 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Cl 3 1.96824 -0.67354 118(g),122(v),120(g),119(g) 121(g),124(v),56(g),70(v) 123(v) 2. BD ( 1)Al 1 -Cl 4 1.96823 -0.67352 117(g),121(v),120(g),119(g) 122(g),124(v),56(g),70(v) 123(v) 3. BD ( 1)Al 1 -Cl 5 1.97671 -0.72694 118(g),117(g),120(g),57(g) 4. BD ( 1)Al 1 -Br 8 1.96928 -0.55258 118(g),117(g),119(g) 5. BD ( 1)Al 2 -Cl 3 1.96823 -0.67350 122(g),118(v),124(g),123(g) 117(g),120(v),65(g),61(v) 119(v) 6. BD ( 1)Al 2 -Cl 4 1.96824 -0.67354 121(g),117(v),124(g),123(g) 118(g),120(v),65(g),61(v) 119(v) 7. BD ( 1)Al 2 -Cl 6 1.97671 -0.72694 121(g),122(g),124(g),66(g) 8. BD ( 1)Al 2 -Br 7 1.96928 -0.55258 121(g),122(g),123(g) 9. CR ( 1)Al 1 2.00000 -55.60923 10. CR ( 2)Al 1 1.99943 -4.77077 121(v),122(v) 11. CR ( 3)Al 1 1.99993 -2.80154 12. CR ( 4)Al 1 1.99995 -2.79920 13. CR ( 5)Al 1 1.99991 -2.80333 14. CR ( 1)Al 2 2.00000 -55.60923 15. CR ( 2)Al 2 1.99943 -4.77078 118(v),117(v) 16. CR ( 3)Al 2 1.99993 -2.80154 17. CR ( 4)Al 2 1.99995 -2.79920 18. CR ( 5)Al 2 1.99991 -2.80333 19. CR ( 1)Cl 3 2.00000 -100.72243 20. CR ( 2)Cl 3 1.99979 -10.05789 65(v),56(v),55(v),64(v) 21. CR ( 3)Cl 3 1.99994 -7.28004 22. CR ( 4)Cl 3 1.99998 -7.27721 23. CR ( 5)Cl 3 1.99997 -7.27991 24. CR ( 1)Cl 4 2.00000 -100.72243 25. CR ( 2)Cl 4 1.99979 -10.05789 56(v),65(v),64(v),55(v) 26. CR ( 3)Cl 4 1.99994 -7.28005 27. CR ( 4)Cl 4 1.99998 -7.27721 28. CR ( 5)Cl 4 1.99997 -7.27991 29. CR ( 1)Cl 5 2.00000 -100.87473 30. CR ( 2)Cl 5 1.99977 -9.78147 57(v),60(v),55(v) 31. CR ( 3)Cl 5 1.99998 -7.22189 32. CR ( 4)Cl 5 1.99994 -7.22617 33. CR ( 5)Cl 5 1.99999 -7.22205 34. CR ( 1)Cl 6 2.00000 -100.87473 35. CR ( 2)Cl 6 1.99977 -9.78147 66(v),69(v),64(v) 36. CR ( 3)Cl 6 1.99998 -7.22190 37. CR ( 4)Cl 6 1.99994 -7.22617 38. CR ( 5)Cl 6 1.99999 -7.22206 39. LP ( 1)Cl 3 1.98242 -0.80901 65(v),56(v),55(v),64(v) 40. LP ( 2)Cl 3 1.95287 -0.39716 120(v),124(v),123(v),119(v) 41. LP ( 1)Cl 4 1.98242 -0.80900 56(v),65(v),64(v),55(v) 42. LP ( 2)Cl 4 1.95287 -0.39716 120(v),124(v),123(v),119(v) 43. LP ( 1)Cl 5 1.98350 -0.89058 57(v),120(v),60(v),55(v) 44. LP ( 2)Cl 5 1.93152 -0.34145 120(v),117(v),118(v),55(v) 116(r),57(v),113(r) 45. LP ( 3)Cl 5 1.92441 -0.34350 118(v),117(v),58(v),56(v) 46. LP ( 1)Cl 6 1.98350 -0.89058 66(v),124(v),69(v),64(v) 47. LP ( 2)Cl 6 1.93152 -0.34145 124(v),122(v),121(v),64(v) 112(r),66(v),109(r) 48. LP ( 3)Cl 6 1.92441 -0.34350 121(v),122(v),67(v),65(v) 49. LP ( 1)Br 7 1.97997 -0.62595 68(v),66(v),123(v),112(g) 109(g),64(v) 50. LP ( 2)Br 7 1.92813 -0.31077 123(v),122(v),121(v),64(v) 69(v) 51. LP ( 3)Br 7 1.91961 -0.31209 121(v),122(v),67(v),65(v) 52. LP ( 1)Br 8 1.97997 -0.62594 59(v),57(v),119(v),116(g) 113(g),55(v) 53. LP ( 2)Br 8 1.92813 -0.31076 119(v),117(v),118(v),55(v) 60(v) 54. LP ( 3)Br 8 1.91961 -0.31209 118(v),117(v),58(v),56(v) 55. RY*( 1)Al 1 0.02589 0.38568 56. RY*( 2)Al 1 0.02303 0.39088 57. RY*( 3)Al 1 0.02014 0.37417 58. RY*( 4)Al 1 0.00828 0.40266 59. RY*( 5)Al 1 0.00520 0.34097 60. RY*( 6)Al 1 0.00311 0.28401 61. RY*( 7)Al 1 0.00206 0.20991 62. RY*( 8)Al 1 0.00187 0.36957 63. RY*( 9)Al 1 0.00068 0.19471 64. RY*( 1)Al 2 0.02589 0.38568 65. RY*( 2)Al 2 0.02303 0.39088 66. RY*( 3)Al 2 0.02014 0.37416 67. RY*( 4)Al 2 0.00828 0.40266 68. RY*( 5)Al 2 0.00520 0.34097 69. RY*( 6)Al 2 0.00311 0.28400 70. RY*( 7)Al 2 0.00206 0.20991 71. RY*( 8)Al 2 0.00187 0.36959 72. RY*( 9)Al 2 0.00068 0.19470 73. RY*( 1)Cl 3 0.00039 0.75259 74. RY*( 2)Cl 3 0.00035 0.76797 75. RY*( 3)Cl 3 0.00026 0.80489 76. RY*( 4)Cl 3 0.00026 1.03316 77. RY*( 5)Cl 3 0.00018 0.69485 78. RY*( 6)Cl 3 0.00014 0.67201 79. RY*( 7)Cl 3 0.00014 0.63291 80. RY*( 8)Cl 3 0.00005 0.52104 81. RY*( 9)Cl 3 0.00002 0.77066 82. RY*( 1)Cl 4 0.00039 0.75260 83. RY*( 2)Cl 4 0.00035 0.76796 84. RY*( 3)Cl 4 0.00026 0.80488 85. RY*( 4)Cl 4 0.00026 1.03316 86. RY*( 5)Cl 4 0.00018 0.69486 87. RY*( 6)Cl 4 0.00014 0.67200 88. RY*( 7)Cl 4 0.00014 0.63291 89. RY*( 8)Cl 4 0.00005 0.52105 90. RY*( 9)Cl 4 0.00002 0.77066 91. RY*( 1)Cl 5 0.00027 0.79679 92. RY*( 2)Cl 5 0.00015 0.89367 93. RY*( 3)Cl 5 0.00011 0.64763 94. RY*( 4)Cl 5 0.00012 0.57377 95. RY*( 5)Cl 5 0.00007 0.75575 96. RY*( 6)Cl 5 0.00004 0.71873 97. RY*( 7)Cl 5 0.00001 0.73719 98. RY*( 8)Cl 5 0.00001 0.84353 99. RY*( 9)Cl 5 0.00000 0.81854 100. RY*( 1)Cl 6 0.00027 0.79678 101. RY*( 2)Cl 6 0.00015 0.89373 102. RY*( 3)Cl 6 0.00011 0.64759 103. RY*( 4)Cl 6 0.00012 0.57376 104. RY*( 5)Cl 6 0.00007 0.75579 105. RY*( 6)Cl 6 0.00004 0.71860 106. RY*( 7)Cl 6 0.00001 0.73724 107. RY*( 8)Cl 6 0.00001 0.84354 108. RY*( 9)Cl 6 0.00000 0.81856 109. RY*( 1)Br 7 0.00007 3.68620 110. RY*( 2)Br 7 0.00005 0.80274 111. RY*( 3)Br 7 0.00004 0.55473 112. RY*( 4)Br 7 0.00001 15.73318 113. RY*( 1)Br 8 0.00007 3.68708 114. RY*( 2)Br 8 0.00005 0.80399 115. RY*( 3)Br 8 0.00004 0.55474 116. RY*( 4)Br 8 0.00001 15.73109 117. BD*( 1)Al 1 -Cl 3 0.13486 0.02587 122(v),121(g),118(g),56(g) 120(g),119(g),55(g),76(g) 118. BD*( 1)Al 1 -Cl 4 0.13488 0.02585 122(g),117(g),121(v),56(g) 120(g),119(g),55(g),85(g) 119. BD*( 1)Al 1 -Cl 5 0.07897 0.10884 120. BD*( 1)Al 1 -Br 8 0.07480 0.11262 121. BD*( 1)Al 2 -Cl 3 0.13488 0.02584 117(g),122(g),118(v),65(g) 124(g),123(g),64(g),76(g) 122. BD*( 1)Al 2 -Cl 4 0.13486 0.02587 118(g),117(v),121(g),65(g) 124(g),123(g),64(g),85(g) 123. BD*( 1)Al 2 -Cl 6 0.07897 0.10884 124. BD*( 1)Al 2 -Br 7 0.07480 0.11262 ------------------------------- Total Lewis 162.96695 ( 99.3701%) Valence non-Lewis 0.84702 ( 0.5165%) Rydberg non-Lewis 0.18604 ( 0.1134%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000002995 0.000011945 0.000003113 2 13 0.000005471 -0.000009885 -0.000006016 3 17 -0.000005263 -0.000002853 0.000000372 4 17 0.000002969 0.000000520 0.000002506 5 17 -0.000000650 0.000000890 -0.000000047 6 17 0.000000308 -0.000000861 0.000000013 7 35 0.000000372 -0.000002465 0.000000071 8 35 -0.000000213 0.000002710 -0.000000012 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011945 RMS 0.000004042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004604 RMS 0.000002679 Search for a local minimum. Step number 1 out of a maximum of 50 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 0.10136 0.11442 0.11443 0.13518 Eigenvalues --- 0.13518 0.13589 0.13589 0.14730 0.14733 Eigenvalues --- 0.14881 0.15711 0.16104 0.16743 0.18102 Eigenvalues --- 0.25000 0.25738 0.25738 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000062D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00019441 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34265 0.00000 0.00000 0.00003 0.00003 4.34268 R2 4.34280 0.00000 0.00000 -0.00001 -0.00001 4.34279 R3 3.95668 0.00000 0.00000 0.00000 0.00000 3.95667 R4 4.29843 0.00000 0.00000 0.00000 0.00000 4.29843 R5 4.34285 0.00000 0.00000 -0.00003 -0.00003 4.34282 R6 4.34266 0.00000 0.00000 0.00003 0.00003 4.34268 R7 3.95668 0.00000 0.00000 0.00000 0.00000 3.95667 R8 4.29842 0.00000 0.00000 0.00000 0.00000 4.29842 A1 1.57366 0.00000 0.00000 0.00000 0.00000 1.57366 A2 1.91716 0.00000 0.00000 0.00003 0.00003 1.91719 A3 1.92906 0.00000 0.00000 -0.00003 -0.00003 1.92903 A4 1.91712 0.00000 0.00000 0.00003 0.00003 1.91715 A5 1.92903 0.00000 0.00000 -0.00003 -0.00003 1.92900 A6 2.12042 0.00000 0.00000 0.00000 0.00000 2.12041 A7 1.57364 0.00000 0.00000 0.00000 0.00000 1.57365 A8 1.91712 0.00000 0.00000 0.00003 0.00003 1.91715 A9 1.92903 0.00000 0.00000 -0.00003 -0.00003 1.92900 A10 1.91716 0.00000 0.00000 0.00003 0.00003 1.91719 A11 1.92907 0.00000 0.00000 -0.00003 -0.00003 1.92904 A12 2.12042 0.00000 0.00000 -0.00001 -0.00001 2.12042 A13 1.56794 0.00000 0.00000 0.00000 0.00000 1.56794 A14 1.56795 0.00000 0.00000 0.00000 0.00000 1.56794 D1 -0.00017 0.00000 0.00000 0.00017 0.00017 0.00000 D2 -1.94128 0.00000 0.00000 0.00013 0.00013 -1.94115 D3 1.95552 0.00000 0.00000 0.00013 0.00013 1.95565 D4 0.00017 0.00000 0.00000 -0.00017 -0.00017 0.00000 D5 1.94132 0.00000 0.00000 -0.00013 -0.00013 1.94119 D6 -1.95555 0.00000 0.00000 -0.00013 -0.00013 -1.95569 D7 0.00017 0.00000 0.00000 -0.00017 -0.00017 0.00000 D8 -1.94097 0.00000 0.00000 -0.00021 -0.00021 -1.94117 D9 1.95590 0.00000 0.00000 -0.00020 -0.00020 1.95569 D10 -0.00017 0.00000 0.00000 0.00017 0.00017 0.00000 D11 1.94093 0.00000 0.00000 0.00021 0.00021 1.94114 D12 -1.95586 0.00000 0.00000 0.00020 0.00020 -1.95566 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000532 0.001800 YES RMS Displacement 0.000194 0.001200 YES Predicted change in Energy=-1.500473D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.298 -DE/DX = 0.0 ! ! R2 R(1,4) 2.2981 -DE/DX = 0.0 ! ! R3 R(1,5) 2.0938 -DE/DX = 0.0 ! ! R4 R(1,8) 2.2746 -DE/DX = 0.0 ! ! R5 R(2,3) 2.2981 -DE/DX = 0.0 ! ! R6 R(2,4) 2.298 -DE/DX = 0.0 ! ! R7 R(2,6) 2.0938 -DE/DX = 0.0 ! ! R8 R(2,7) 2.2746 -DE/DX = 0.0 ! ! A1 A(3,1,4) 90.1639 -DE/DX = 0.0 ! ! A2 A(3,1,5) 109.8452 -DE/DX = 0.0 ! ! A3 A(3,1,8) 110.527 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.8429 -DE/DX = 0.0 ! ! A5 A(4,1,8) 110.5251 -DE/DX = 0.0 ! ! A6 A(5,1,8) 121.4909 -DE/DX = 0.0 ! ! A7 A(3,2,4) 90.1631 -DE/DX = 0.0 ! ! A8 A(3,2,6) 109.8427 -DE/DX = 0.0 ! ! A9 A(3,2,7) 110.5252 -DE/DX = 0.0 ! ! A10 A(4,2,6) 109.8449 -DE/DX = 0.0 ! ! A11 A(4,2,7) 110.5275 -DE/DX = 0.0 ! ! A12 A(6,2,7) 121.4913 -DE/DX = 0.0 ! ! A13 A(1,3,2) 89.8362 -DE/DX = 0.0 ! ! A14 A(1,4,2) 89.8368 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) -0.0097 -DE/DX = 0.0 ! ! D2 D(5,1,3,2) -111.2271 -DE/DX = 0.0 ! ! D3 D(8,1,3,2) 112.0431 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) 0.0097 -DE/DX = 0.0 ! ! D5 D(5,1,4,2) 111.2292 -DE/DX = 0.0 ! ! D6 D(8,1,4,2) -112.0449 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) 0.0097 -DE/DX = 0.0 ! ! D8 D(6,2,3,1) -111.2091 -DE/DX = 0.0 ! ! D9 D(7,2,3,1) 112.0646 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) -0.0097 -DE/DX = 0.0 ! ! D11 D(6,2,4,1) 111.2071 -DE/DX = 0.0 ! ! D12 D(7,2,4,1) -112.0624 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.504000 0.609264 -0.000036 2 13 0 -1.503936 -0.609141 0.000039 3 17 0 -0.000011 0.000261 -1.627312 4 17 0 -0.000052 0.000231 1.627297 5 17 0 1.747949 2.688788 0.000025 6 17 0 -1.747364 -2.688725 -0.000014 7 35 0 -3.292260 0.796500 -0.000006 8 35 0 3.291982 -0.796815 0.000006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245334 0.000000 3 Cl 2.298034 2.298137 0.000000 4 Cl 2.298109 2.298036 3.254609 0.000000 5 Cl 2.093784 4.631533 3.596076 3.596090 0.000000 6 Cl 4.631209 2.093782 3.596107 3.596070 6.413646 7 Br 4.799913 2.274627 3.757795 3.757764 5.383722 8 Br 2.274629 4.799589 3.757754 3.757771 3.812278 6 7 8 6 Cl 0.000000 7 Br 3.812282 0.000000 8 Br 5.382780 6.774281 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.504000 0.609264 0.000036 2 13 0 1.503936 -0.609141 -0.000039 3 17 0 0.000011 0.000261 1.627312 4 17 0 0.000052 0.000231 -1.627297 5 17 0 -1.747949 2.688788 -0.000025 6 17 0 1.747364 -2.688725 0.000014 7 35 0 3.292260 0.796500 0.000006 8 35 0 -3.291982 -0.796815 -0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6238425 0.2263814 0.1891301 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RB3LYP|Gen|Al2Br2Cl4|ELM111|06-Mar -2014|0||# b3lyp/gen pop=(nbo,full) geom=connectivity gfinput opt=maxc ycle=50 pseudo=read||Isomer 4 opt||0,1|Al,1.50399984,0.60926407,-0.000 03565|Al,-1.50393598,-0.60914138,0.00003909|Cl,-0.00001087,0.0002614,- 1.62731175|Cl,-0.00005204,0.00023082,1.6272973|Cl,1.74794924,2.6887877 4,0.00002496|Cl,-1.74736354,-2.68872482,-0.00001412|Br,-3.29225957,0.7 9649998,-0.00000601|Br,3.29198193,-0.79681519,0.00000648||Version=EM64 W-G09RevD.01|State=1-A|HF=-2352.4162986|RMSD=4.783e-009|RMSF=4.042e-00 6|Dipole=-0.0001068,0.0001284,0.000021|Quadrupole=-4.0756646,-2.300740 7,6.3764053,-0.2578953,-0.0002806,-0.0001571|PG=C01 [X(Al2Br2Cl4)]||@ QUHEN THE CAUSS IS TAKEN AWAY THE EFFECT WANISHETH. -- PROVERBS AND REASONS OF THE YEAR 1585 AS REPRINTED IN PAISLEY MAGAZINE 1828. Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 06 11:11:14 2014.