Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8968. 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 14-May-2019 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\mg4417\Documents\Year 2 Labs\Term 3 Inorganic\Project\ Pseudo_Br_only\Br Bridge\br_bridge_opt_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; ------------------ br_bridge_opt_freq ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -1.517 0. 0. Br 0. 1.82393 0. Br 0. -1.82393 0. Al 1.517 0. 0. Cl 2.76125 0. 1.82647 Cl 2.76125 0. -1.82647 Cl -2.76125 0. 1.82647 Cl -2.76125 0. -1.82647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.3723 estimate D2E/DX2 ! ! R2 R(1,3) 2.3723 estimate D2E/DX2 ! ! R3 R(1,7) 2.21 estimate D2E/DX2 ! ! R4 R(1,8) 2.21 estimate D2E/DX2 ! ! R5 R(2,4) 2.3723 estimate D2E/DX2 ! ! R6 R(3,4) 2.3723 estimate D2E/DX2 ! ! R7 R(4,5) 2.21 estimate D2E/DX2 ! ! R8 R(4,6) 2.21 estimate D2E/DX2 ! ! A1 A(2,1,3) 100.498 estimate D2E/DX2 ! ! A2 A(2,1,7) 111.1012 estimate D2E/DX2 ! ! A3 A(2,1,8) 111.1012 estimate D2E/DX2 ! ! A4 A(3,1,7) 111.1012 estimate D2E/DX2 ! ! A5 A(3,1,8) 111.1012 estimate D2E/DX2 ! ! A6 A(7,1,8) 111.4718 estimate D2E/DX2 ! ! A7 A(1,2,4) 79.502 estimate D2E/DX2 ! ! A8 A(1,3,4) 79.502 estimate D2E/DX2 ! ! A9 A(2,4,3) 100.498 estimate D2E/DX2 ! ! A10 A(2,4,5) 111.1012 estimate D2E/DX2 ! ! A11 A(2,4,6) 111.1012 estimate D2E/DX2 ! ! A12 A(3,4,5) 111.1012 estimate D2E/DX2 ! ! A13 A(3,4,6) 111.1012 estimate D2E/DX2 ! ! A14 A(5,4,6) 111.4718 estimate D2E/DX2 ! ! D1 D(3,1,2,4) 0.0 estimate D2E/DX2 ! ! D2 D(7,1,2,4) 117.6435 estimate D2E/DX2 ! ! D3 D(8,1,2,4) -117.6435 estimate D2E/DX2 ! ! D4 D(2,1,3,4) 0.0 estimate D2E/DX2 ! ! D5 D(7,1,3,4) -117.6435 estimate D2E/DX2 ! ! D6 D(8,1,3,4) 117.6435 estimate D2E/DX2 ! ! D7 D(1,2,4,3) 0.0 estimate D2E/DX2 ! ! D8 D(1,2,4,5) -117.6435 estimate D2E/DX2 ! ! D9 D(1,2,4,6) 117.6435 estimate D2E/DX2 ! ! D10 D(1,3,4,2) 0.0 estimate D2E/DX2 ! ! D11 D(1,3,4,5) 117.6435 estimate D2E/DX2 ! ! D12 D(1,3,4,6) -117.6435 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 -1.516998 0.000000 0.000000 2 35 0 0.000000 1.823928 0.000000 3 35 0 0.000000 -1.823928 0.000000 4 13 0 1.516998 0.000000 0.000000 5 17 0 2.761254 0.000000 1.826469 6 17 0 2.761254 0.000000 -1.826469 7 17 0 -2.761254 0.000000 1.826469 8 17 0 -2.761254 0.000000 -1.826469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Br 2.372340 0.000000 3 Br 2.372340 3.647857 0.000000 4 Al 3.033997 2.372340 2.372340 0.000000 5 Cl 4.651821 3.779845 3.779845 2.210014 0.000000 6 Cl 4.651821 3.779845 3.779845 2.210014 3.652939 7 Cl 2.210014 3.779845 3.779845 4.651821 5.522509 8 Cl 2.210014 3.779845 3.779845 4.651821 6.621334 6 7 8 6 Cl 0.000000 7 Cl 6.621334 0.000000 8 Cl 5.522509 3.652939 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2'(Br.Br),SG'(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.516998 0.000000 0.000000 2 35 0 0.000000 1.823928 0.000000 3 35 0 0.000000 -1.823928 0.000000 4 13 0 1.516998 0.000000 0.000000 5 17 0 2.761254 0.000000 1.826469 6 17 0 2.761254 0.000000 -1.826469 7 17 0 -2.761254 0.000000 1.826469 8 17 0 -2.761254 0.000000 -1.826469 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5096084 0.3049428 0.2945536 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 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 3 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 4 13 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 17 No pseudopotential on this center. 8 17 No pseudopotential on this center. ====================================================================================================== 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 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 3 0 S 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 **** 4 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 5 0 S 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 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 **** 8 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 **** There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 11 symmetry adapted cartesian basis functions of B1G symmetry. There are 18 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 20 symmetry adapted cartesian basis functions of B1U symmetry. There are 13 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 11 symmetry adapted basis functions of B1G symmetry. There are 17 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 19 symmetry adapted basis functions of B1U symmetry. There are 13 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 748.5990628215 Hartrees. Warning! Br atom 2 may be hypervalent but has no d functions. Warning! Br atom 3 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 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. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 683 LenP2D= 3998. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.42D-03 NBF= 26 11 17 8 6 19 13 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 11 17 8 6 19 13 24 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. Initial guess orbital symmetries: Occupied (B2G) (B3U) (AG) (B1U) (B3U) (AG) (B2G) (B3U) (AG) (B1U) (B1U) (B2G) (B3U) (AG) (B3U) (B1G) (B1U) (B2U) (AG) (B2G) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B2G) (B1U) (AG) (B3U) (B1U) (B2G) (AG) (B2U) (AG) (B3U) (B1G) (AG) (B1U) (B2G) (B3U) (B2U) (B3G) (B1U) (AG) (B2U) (B3U) (AU) (B1G) (B2G) (B3G) (B1U) Virtual (AG) (B3U) (B2U) (AG) (B1U) (B3U) (B2G) (B1G) (AG) (B1G) (AG) (B1U) (B3U) (B2U) (B2G) (B3U) (AG) (B1U) (B2G) (AG) (B3G) (B3U) (AU) (B2U) (AG) (B1G) (B3G) (AU) (B3U) (B1U) (AG) (B2G) (B2U) (B1U) (B3U) (B3G) (B1G) (B3U) (B1U) (B2G) (AG) (B1G) (B2U) (B3U) (B1U) (AG) (B2G) (B3U) (AU) (B3G) (B1U) (B1G) (B2G) (AG) (B2U) (B3U) (B1U) (B2G) (B2U) (AU) (B3G) (B1G) (AG) (B3U) (AG) (B3U) (B2G) (B1U) (B2U) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=33987380. 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) = -2352.37912383 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0098 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2G) (B3U) (AG) (B1U) (B3U) (AG) (B2G) (B3U) (AG) (B1U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (B3G) (AU) (B3U) (B1U) (AG) (B2G) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B2G) (B1U) (AG) (B2U) (B3U) (AG) (B1U) (B2G) (AG) (B3U) (B1G) (B1U) (B2U) (AG) (B3U) (B3G) (B2G) (B1U) (AG) (B2U) (B3U) (B1G) (AU) (B3G) (B2G) (B1U) Virtual (AG) (B3U) (B2U) (AG) (B1U) (B2G) (B3U) (B1G) (AG) (B1G) (B1U) (AG) (B3U) (B2U) (B2G) (B3U) (AG) (B3G) (B1U) (AU) (AG) (B2G) (B3U) (B2U) (AG) (B1G) (B3G) (B3U) (AU) (B1U) (AG) (B2G) (B3U) (B2U) (B1U) (B3G) (B1G) (B3U) (B2G) (B1U) (B2U) (AG) (B1G) (B3U) (B1U) (AG) (B2G) (B3U) (AU) (B3G) (B1U) (B1G) (B2G) (B2U) (AG) (B3U) (B1U) (B2G) (B2U) (AU) (B3G) (B1G) (AG) (B3U) (AG) (B3U) (B2G) (B1U) (B2U) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.53059-101.53058-101.53057-101.53057 -56.17443 Alpha occ. eigenvalues -- -56.17442 -9.46259 -9.46258 -9.46255 -9.46253 Alpha occ. eigenvalues -- -7.22262 -7.22262 -7.22260 -7.22260 -7.21754 Alpha occ. eigenvalues -- -7.21753 -7.21751 -7.21751 -7.21738 -7.21736 Alpha occ. eigenvalues -- -7.21735 -7.21735 -4.26270 -4.26269 -2.81688 Alpha occ. eigenvalues -- -2.81686 -2.81608 -2.81600 -2.81361 -2.81360 Alpha occ. eigenvalues -- -0.88894 -0.86549 -0.82495 -0.82212 -0.81536 Alpha occ. eigenvalues -- -0.81519 -0.52151 -0.50635 -0.45919 -0.42987 Alpha occ. eigenvalues -- -0.42358 -0.42275 -0.40041 -0.39734 -0.39024 Alpha occ. eigenvalues -- -0.37155 -0.34800 -0.34781 -0.34581 -0.33910 Alpha occ. eigenvalues -- -0.33670 -0.33217 -0.32795 -0.32655 Alpha virt. eigenvalues -- -0.08201 -0.07515 -0.02395 -0.01287 -0.01244 Alpha virt. eigenvalues -- 0.02816 0.02895 0.03587 0.08004 0.10606 Alpha virt. eigenvalues -- 0.13559 0.13884 0.14048 0.15253 0.16836 Alpha virt. eigenvalues -- 0.21832 0.30292 0.33100 0.33530 0.33683 Alpha virt. eigenvalues -- 0.34183 0.34859 0.36520 0.39433 0.41701 Alpha virt. eigenvalues -- 0.41953 0.44940 0.45636 0.47355 0.47821 Alpha virt. eigenvalues -- 0.48870 0.50684 0.52173 0.52933 0.54280 Alpha virt. eigenvalues -- 0.54396 0.55567 0.59284 0.59560 0.60263 Alpha virt. eigenvalues -- 0.61203 0.61628 0.62525 0.63873 0.64472 Alpha virt. eigenvalues -- 0.66356 0.69350 0.80356 0.86126 0.86203 Alpha virt. eigenvalues -- 0.86230 0.86296 0.86402 0.86418 0.86485 Alpha virt. eigenvalues -- 0.87212 0.87381 0.88661 0.91115 0.91458 Alpha virt. eigenvalues -- 0.91724 0.93602 0.95713 1.00584 1.13496 Alpha virt. eigenvalues -- 1.15518 1.22108 1.22174 19.37600 19.81101 Molecular Orbital Coefficients: 1 2 3 4 5 (B2G)--O (B3U)--O (AG)--O (B1U)--O (B3U)--O Eigenvalues -- -101.53059-101.53058-101.53057-101.53057 -56.17443 1 1 Al 1S 0.00000 0.00000 0.00000 0.00000 0.70514 2 2S 0.00000 -0.00009 0.00002 0.00000 0.00779 3 2PX 0.00000 0.00000 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0.00080 0.00000 0.00000 -0.00050 25 4PY 0.00000 0.00000 0.00014 0.00000 0.00000 26 4PZ 0.00000 0.00000 0.00000 0.00032 0.00000 27 3 Br 1S 0.00000 0.00000 -0.00003 0.00000 0.00000 28 2S 0.00000 0.00000 0.00021 0.00000 0.00000 29 3PX 0.00000 -0.00018 0.00000 0.00000 0.00001 30 3PY 0.00000 0.00000 0.00008 0.00000 0.00000 31 3PZ 0.00000 0.00000 0.00000 -0.00007 0.00000 32 4PX 0.00000 0.00080 0.00000 0.00000 -0.00050 33 4PY 0.00000 0.00000 -0.00014 0.00000 0.00000 34 4PZ 0.00000 0.00000 0.00000 0.00032 0.00000 35 4 Al 1S 0.00000 0.00000 0.00000 0.00000 -0.70514 36 2S 0.00000 0.00009 0.00002 0.00000 -0.00779 37 2PX 0.00000 0.00000 0.00001 0.00000 0.00001 38 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 39 2PZ -0.00001 0.00000 0.00000 -0.00001 0.00000 40 3S 0.00000 0.00030 0.00001 0.00000 0.00255 41 3PX 0.00000 -0.00022 -0.00029 0.00000 0.00022 42 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 43 3PZ -0.00022 0.00000 0.00000 -0.00022 0.00000 44 4S 0.00000 -0.00362 -0.00142 0.00000 0.00027 45 4PX 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5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 87 5D+2 -0.00002 0.00001 0.00000 -0.00002 -0.00005 88 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 89 7 Cl 1S -0.49823 -0.49823 0.49824 0.49824 -0.00001 90 2S -0.00635 -0.00634 0.00635 0.00636 -0.00004 91 2PX -0.00003 -0.00002 0.00002 0.00003 -0.00001 92 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 93 2PZ 0.00003 0.00003 -0.00003 -0.00002 0.00001 94 3S 0.00265 0.00265 -0.00253 -0.00243 -0.00033 95 3PX 0.00012 0.00009 -0.00005 -0.00010 0.00001 96 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 97 3PZ -0.00008 -0.00011 0.00011 0.00007 -0.00001 98 4S -0.00250 -0.00252 0.00217 0.00185 0.00092 99 4PX -0.00047 -0.00039 0.00019 0.00034 0.00032 100 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 101 4PZ 0.00031 0.00055 -0.00050 -0.00024 -0.00052 102 5D 0 0.00000 -0.00002 0.00003 0.00001 0.00009 103 5D+1 0.00003 0.00004 -0.00003 -0.00003 -0.00014 104 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 105 5D+2 -0.00002 -0.00001 0.00000 0.00002 0.00005 106 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 107 8 Cl 1S 0.49823 -0.49823 0.49824 -0.49824 -0.00001 108 2S 0.00635 -0.00634 0.00635 -0.00636 -0.00004 109 2PX 0.00003 -0.00002 0.00002 -0.00003 -0.00001 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00003 -0.00003 0.00003 -0.00002 -0.00001 112 3S -0.00265 0.00265 -0.00253 0.00243 -0.00033 113 3PX -0.00012 0.00009 -0.00005 0.00010 0.00001 114 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 115 3PZ -0.00008 0.00011 -0.00011 0.00007 0.00001 116 4S 0.00250 -0.00252 0.00217 -0.00185 0.00092 117 4PX 0.00047 -0.00039 0.00019 -0.00034 0.00032 118 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 119 4PZ 0.00031 -0.00055 0.00050 -0.00024 0.00052 120 5D 0 0.00000 -0.00002 0.00003 -0.00001 0.00009 121 5D+1 0.00003 -0.00004 0.00003 -0.00003 0.00014 122 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 123 5D+2 0.00002 -0.00001 0.00000 -0.00002 0.00005 124 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 6 7 8 9 10 (AG)--O (B2G)--O (B3U)--O (AG)--O (B1U)--O 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-0.16759 2.40811 109 2PX 0.00000 0.00000 0.00000 2.10870 110 2PY 0.00000 0.00000 0.00000 0.00000 2.11821 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00106 -0.16651 0.00000 0.00000 113 3PX 0.00000 0.00000 0.00000 -0.10140 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 -0.10934 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4S 0.00000 0.00275 -0.07928 0.00000 0.00000 117 4PX 0.00000 0.00000 0.00000 -0.01426 0.00000 118 4PY 0.00000 0.00000 0.00000 0.00000 -0.01659 119 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 121 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 122 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 123 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 124 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 2PZ 2.10245 112 3S 0.00000 1.15261 113 3PX 0.00000 0.00000 0.94469 114 3PY 0.00000 0.00000 0.00000 1.00447 115 3PZ -0.09591 0.00000 0.00000 0.00000 0.89827 116 4S 0.00000 0.41593 0.00000 0.00000 0.00000 117 4PX 0.00000 0.00000 0.28474 0.00000 0.00000 118 4PY 0.00000 0.00000 0.00000 0.34080 0.00000 119 4PZ -0.01257 0.00000 0.00000 0.00000 0.25032 120 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 121 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 122 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 123 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 124 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4S 0.24298 117 4PX 0.00000 0.22565 118 4PY 0.00000 0.00000 0.29872 119 4PZ 0.00000 0.00000 0.00000 0.18530 120 5D 0 0.00000 0.00000 0.00000 0.00000 0.00111 121 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 122 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 123 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 124 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 121 5D+1 0.00164 122 5D-1 0.00000 0.00056 123 5D+2 0.00000 0.00000 0.00042 124 5D-2 0.00000 0.00000 0.00000 0.00034 Gross orbital populations: 1 1 1 Al 1S 1.99971 2 2S 1.99548 3 2PX 1.98721 4 2PY 1.98728 5 2PZ 1.98822 6 3S 0.85571 7 3PX 0.44592 8 3PY 0.37748 9 3PZ 0.47376 10 4S -0.04870 11 4PX 0.06066 12 4PY 0.04461 13 4PZ 0.04348 14 5D 0 0.08264 15 5D+1 0.08103 16 5D-1 0.04087 17 5D+2 0.03503 18 5D-2 0.08565 19 2 Br 1S 0.48412 20 2S 1.48972 21 3PX 0.91951 22 3PY 0.89392 23 3PZ 1.02452 24 4PX 0.65082 25 4PY 0.62810 26 4PZ 0.87578 27 3 Br 1S 0.48412 28 2S 1.48972 29 3PX 0.91951 30 3PY 0.89392 31 3PZ 1.02452 32 4PX 0.65082 33 4PY 0.62810 34 4PZ 0.87578 35 4 Al 1S 1.99971 36 2S 1.99548 37 2PX 1.98721 38 2PY 1.98728 39 2PZ 1.98822 40 3S 0.85571 41 3PX 0.44592 42 3PY 0.37748 43 3PZ 0.47376 44 4S -0.04870 45 4PX 0.06066 46 4PY 0.04461 47 4PZ 0.04348 48 5D 0 0.08264 49 5D+1 0.08103 50 5D-1 0.04087 51 5D+2 0.03503 52 5D-2 0.08565 53 5 Cl 1S 1.99965 54 2S 1.99707 55 2PX 1.99088 56 2PY 1.99170 57 2PZ 1.99052 58 3S 1.40921 59 3PX 1.19965 60 3PY 1.25988 61 3PZ 1.15819 62 4S 0.54590 63 4PX 0.55324 64 4PY 0.65384 65 4PZ 0.48970 66 5D 0 0.00253 67 5D+1 0.00433 68 5D-1 0.00096 69 5D+2 0.00090 70 5D-2 0.00059 71 6 Cl 1S 1.99965 72 2S 1.99707 73 2PX 1.99088 74 2PY 1.99170 75 2PZ 1.99052 76 3S 1.40921 77 3PX 1.19965 78 3PY 1.25988 79 3PZ 1.15819 80 4S 0.54590 81 4PX 0.55324 82 4PY 0.65384 83 4PZ 0.48970 84 5D 0 0.00253 85 5D+1 0.00433 86 5D-1 0.00096 87 5D+2 0.00090 88 5D-2 0.00059 89 7 Cl 1S 1.99965 90 2S 1.99707 91 2PX 1.99088 92 2PY 1.99170 93 2PZ 1.99052 94 3S 1.40921 95 3PX 1.19965 96 3PY 1.25988 97 3PZ 1.15819 98 4S 0.54590 99 4PX 0.55324 100 4PY 0.65384 101 4PZ 0.48970 102 5D 0 0.00253 103 5D+1 0.00433 104 5D-1 0.00096 105 5D+2 0.00090 106 5D-2 0.00059 107 8 Cl 1S 1.99965 108 2S 1.99707 109 2PX 1.99088 110 2PY 1.99170 111 2PZ 1.99052 112 3S 1.40921 113 3PX 1.19965 114 3PY 1.25988 115 3PZ 1.15819 116 4S 0.54590 117 4PX 0.55324 118 4PY 0.65384 119 4PZ 0.48970 120 5D 0 0.00253 121 5D+1 0.00433 122 5D-1 0.00096 123 5D+2 0.00090 124 5D-2 0.00059 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.410265 0.227502 0.227502 -0.091336 -0.008122 -0.008122 2 Br 0.227502 6.612801 -0.036041 0.227502 -0.016320 -0.016320 3 Br 0.227502 -0.036041 6.612801 0.227502 -0.016320 -0.016320 4 Al -0.091336 0.227502 0.227502 11.410265 0.389183 0.389183 5 Cl -0.008122 -0.016320 -0.016320 0.389183 16.922124 -0.021858 6 Cl -0.008122 -0.016320 -0.016320 0.389183 -0.021858 16.922124 7 Cl 0.389183 -0.016320 -0.016320 -0.008122 0.000044 -0.000002 8 Cl 0.389183 -0.016320 -0.016320 -0.008122 -0.000002 0.000044 7 8 1 Al 0.389183 0.389183 2 Br -0.016320 -0.016320 3 Br -0.016320 -0.016320 4 Al -0.008122 -0.008122 5 Cl 0.000044 -0.000002 6 Cl -0.000002 0.000044 7 Cl 16.922124 -0.021858 8 Cl -0.021858 16.922124 Mulliken charges: 1 1 Al 0.463946 2 Br 0.033514 3 Br 0.033514 4 Al 0.463946 5 Cl -0.248730 6 Cl -0.248730 7 Cl -0.248730 8 Cl -0.248730 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.463946 2 Br 0.033514 3 Br 0.033514 4 Al 0.463946 5 Cl -0.248730 6 Cl -0.248730 7 Cl -0.248730 8 Cl -0.248730 Electronic spatial extent (au): = 3296.5115 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= -126.0611 YY= -99.5415 ZZ= -117.3208 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.7533 YY= 14.7663 ZZ= -3.0130 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3005.7169 YYYY= -683.5559 ZZZZ= -1186.9376 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -579.8574 XXZZ= -720.6688 YYZZ= -320.7025 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.485990628215D+02 E-N=-7.081419872008D+03 KE= 2.329555938580D+03 Symmetry AG KE= 6.164726835414D+02 Symmetry B1G KE= 6.657043652953D+01 Symmetry B2G KE= 4.347256214965D+02 Symmetry B3G KE= 4.698535412837D+01 Symmetry AU KE= 4.560904066086D+01 Symmetry B1U KE= 4.360563880719D+02 Symmetry B2U KE= 6.744056211734D+01 Symmetry B3U KE= 6.156958520345D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (B2G)--O -101.530586 137.059925 2 (B3U)--O -101.530583 137.060328 3 (AG)--O -101.530573 137.061747 4 (B1U)--O -101.530565 137.062858 5 (B3U)--O -56.174426 79.224130 6 (AG)--O -56.174423 79.224592 7 (B2G)--O -9.462594 21.704441 8 (B3U)--O -9.462580 21.705874 9 (AG)--O -9.462553 21.709469 10 (B1U)--O -9.462535 21.712081 11 (B1U)--O -7.222620 20.537186 12 (B2G)--O -7.222619 20.537317 13 (B3U)--O -7.222605 20.539340 14 (AG)--O -7.222603 20.539767 15 (B1G)--O -7.217536 20.545349 16 (B2U)--O -7.217528 20.546808 17 (B3G)--O -7.217510 20.549761 18 (AU)--O -7.217506 20.550352 19 (B3U)--O -7.217376 20.543566 20 (B1U)--O -7.217361 20.546406 21 (AG)--O -7.217355 20.547376 22 (B2G)--O -7.217354 20.547408 23 (B3U)--O -4.262701 10.837481 24 (AG)--O -4.262694 10.839279 25 (B2U)--O -2.816876 9.810034 26 (B1G)--O -2.816861 9.811725 27 (AG)--O -2.816077 9.807161 28 (B3U)--O -2.815997 9.801916 29 (B2G)--O -2.813611 9.810173 30 (B1U)--O -2.813598 9.812993 31 (AG)--O -0.888938 0.548821 32 (B2U)--O -0.865487 0.493854 33 (B3U)--O -0.824948 2.988378 34 (AG)--O -0.822124 2.949372 35 (B1U)--O -0.815365 3.112491 36 (B2G)--O -0.815186 3.116500 37 (AG)--O -0.521508 0.949467 38 (B3U)--O -0.506350 1.244420 39 (B1G)--O -0.459192 0.786192 40 (B1U)--O -0.429868 1.058957 41 (B2U)--O -0.423584 0.781823 42 (AG)--O -0.422754 1.950694 43 (B3U)--O -0.400406 1.775326 44 (B3G)--O -0.397337 0.722760 45 (B2G)--O -0.390243 2.238177 46 (B1U)--O -0.371550 1.886698 47 (AG)--O -0.347999 2.108594 48 (B2U)--O -0.347814 2.087762 49 (B3U)--O -0.345805 2.127168 50 (B1G)--O -0.339095 2.141952 51 (AU)--O -0.336701 2.254168 52 (B3G)--O -0.332170 2.220156 53 (B2G)--O -0.327955 2.348869 54 (B1U)--O -0.326548 2.298524 55 (AG)--V -0.082012 1.730603 56 (B3U)--V -0.075153 2.148483 57 (B2U)--V -0.023955 1.185387 58 (AG)--V -0.012867 1.363737 59 (B1U)--V -0.012436 1.217991 60 (B2G)--V 0.028156 1.412974 61 (B3U)--V 0.028952 1.236702 62 (B1G)--V 0.035875 1.473807 63 (AG)--V 0.080041 0.973637 64 (B1G)--V 0.106064 0.909192 65 (B1U)--V 0.135589 1.270749 66 (AG)--V 0.138839 1.246510 67 (B3U)--V 0.140483 1.458636 68 (B2U)--V 0.152527 1.175043 69 (B2G)--V 0.168364 1.365346 70 (B3U)--V 0.218317 1.084697 71 (AG)--V 0.302924 1.383830 72 (B3G)--V 0.331001 1.678907 73 (B1U)--V 0.335296 1.764759 74 (AU)--V 0.336828 1.634170 75 (AG)--V 0.341831 1.496540 76 (B2G)--V 0.348593 1.690086 77 (B3U)--V 0.365200 1.795761 78 (B2U)--V 0.394328 1.401605 79 (AG)--V 0.417010 1.766187 80 (B1G)--V 0.419526 1.294225 81 (B3G)--V 0.449396 1.677017 82 (B3U)--V 0.456364 1.723472 83 (AU)--V 0.473554 2.427707 84 (B1U)--V 0.478215 2.234053 85 (AG)--V 0.488703 2.376070 86 (B2G)--V 0.506840 2.645645 87 (B3U)--V 0.521731 1.854473 88 (B2U)--V 0.529334 2.249834 89 (B1U)--V 0.542803 2.228748 90 (B3G)--V 0.543961 1.962672 91 (B1G)--V 0.555668 2.551592 92 (B3U)--V 0.592840 2.475206 93 (B2G)--V 0.595602 2.739884 94 (B1U)--V 0.602631 3.168206 95 (B2U)--V 0.612029 1.879689 96 (AG)--V 0.616278 2.449370 97 (B1G)--V 0.625250 1.579241 98 (B3U)--V 0.638728 2.563205 99 (B1U)--V 0.644723 2.107153 100 (AG)--V 0.663564 2.812227 101 (B2G)--V 0.693500 3.162809 102 (B3U)--V 0.803560 2.301430 103 (AU)--V 0.861258 2.625250 104 (B3G)--V 0.862028 2.624094 105 (B1U)--V 0.862304 2.632946 106 (B1G)--V 0.862965 2.627930 107 (B2G)--V 0.864015 2.628869 108 (B2U)--V 0.864178 2.627013 109 (AG)--V 0.864854 2.632464 110 (B3U)--V 0.872118 2.630637 111 (B1U)--V 0.873807 2.670969 112 (B2G)--V 0.886607 2.741788 113 (B2U)--V 0.911154 2.665032 114 (AU)--V 0.914581 2.639182 115 (B3G)--V 0.917242 2.632238 116 (B1G)--V 0.936022 2.659268 117 (AG)--V 0.957127 2.694787 118 (B3U)--V 1.005836 2.704400 119 (AG)--V 1.134964 3.032460 120 (B3U)--V 1.155177 3.069824 121 (B2G)--V 1.221078 3.066519 122 (B1U)--V 1.221735 3.049995 123 (B2U)--V 19.376003 4.380788 124 (AG)--V 19.811007 4.439459 Total kinetic energy from orbitals= 2.329555938580D+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: br_bridge_opt_freq Storage needed: 46708 in NPA, 61958 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 -55.56918 2 Al 1 S Cor( 2S) 1.99917 -4.83375 3 Al 1 S Val( 3S) 0.66951 -0.25528 4 Al 1 S Ryd( 4S) 0.00161 0.19972 5 Al 1 px Cor( 2p) 1.99993 -2.81329 6 Al 1 px Val( 3p) 0.33551 -0.05699 7 Al 1 px Ryd( 4p) 0.00703 0.20680 8 Al 1 py Cor( 2p) 1.99993 -2.81459 9 Al 1 py Val( 3p) 0.32819 -0.04194 10 Al 1 py Ryd( 4p) 0.00814 0.18297 11 Al 1 pz Cor( 2p) 1.99998 -2.81091 12 Al 1 pz Val( 3p) 0.35035 -0.07058 13 Al 1 pz Ryd( 4p) 0.00706 0.16434 14 Al 1 dxy Ryd( 3d) 0.01374 0.47404 15 Al 1 dxz Ryd( 3d) 0.01274 0.49747 16 Al 1 dyz Ryd( 3d) 0.00694 0.39182 17 Al 1 dx2y2 Ryd( 3d) 0.00484 0.41938 18 Al 1 dz2 Ryd( 3d) 0.01597 0.48237 19 Br 2 S Val( 4S) 1.84799 -0.77389 20 Br 2 S Ryd( 5S) 0.00006 19.27409 21 Br 2 px Val( 4p) 1.71917 -0.39710 22 Br 2 px Ryd( 5p) 0.00008 0.63739 23 Br 2 py Val( 4p) 1.74101 -0.41178 24 Br 2 py Ryd( 5p) 0.00036 0.56691 25 Br 2 pz Val( 4p) 1.92967 -0.38577 26 Br 2 pz Ryd( 5p) 0.00017 0.52803 27 Br 3 S Val( 4S) 1.84799 -0.77389 28 Br 3 S Ryd( 5S) 0.00006 19.27409 29 Br 3 px Val( 4p) 1.71917 -0.39710 30 Br 3 px Ryd( 5p) 0.00008 0.63739 31 Br 3 py Val( 4p) 1.74101 -0.41178 32 Br 3 py Ryd( 5p) 0.00036 0.56691 33 Br 3 pz Val( 4p) 1.92967 -0.38577 34 Br 3 pz Ryd( 5p) 0.00017 0.52803 35 Al 4 S Cor( 1S) 2.00000 -55.56918 36 Al 4 S Cor( 2S) 1.99917 -4.83375 37 Al 4 S Val( 3S) 0.66951 -0.25528 38 Al 4 S Ryd( 4S) 0.00161 0.19972 39 Al 4 px Cor( 2p) 1.99993 -2.81329 40 Al 4 px Val( 3p) 0.33551 -0.05699 41 Al 4 px Ryd( 4p) 0.00703 0.20680 42 Al 4 py Cor( 2p) 1.99993 -2.81459 43 Al 4 py Val( 3p) 0.32819 -0.04194 44 Al 4 py Ryd( 4p) 0.00814 0.18297 45 Al 4 pz Cor( 2p) 1.99998 -2.81091 46 Al 4 pz Val( 3p) 0.35035 -0.07058 47 Al 4 pz Ryd( 4p) 0.00706 0.16434 48 Al 4 dxy Ryd( 3d) 0.01374 0.47404 49 Al 4 dxz Ryd( 3d) 0.01274 0.49747 50 Al 4 dyz Ryd( 3d) 0.00694 0.39182 51 Al 4 dx2y2 Ryd( 3d) 0.00484 0.41938 52 Al 4 dz2 Ryd( 3d) 0.01597 0.48237 53 Cl 5 S Cor( 1S) 2.00000 -100.85631 54 Cl 5 S Cor( 2S) 1.99982 -9.80053 55 Cl 5 S Val( 3S) 1.89884 -1.07843 56 Cl 5 S Ryd( 4S) 0.00023 0.67141 57 Cl 5 px Cor( 2p) 1.99998 -7.21603 58 Cl 5 px Val( 3p) 1.85620 -0.33963 59 Cl 5 px Ryd( 4p) 0.00042 0.56300 60 Cl 5 py Cor( 2p) 1.99999 -7.21434 61 Cl 5 py Val( 3p) 1.93634 -0.33190 62 Cl 5 py Ryd( 4p) 0.00028 0.51557 63 Cl 5 pz Cor( 2p) 1.99996 -7.21722 64 Cl 5 pz Val( 3p) 1.80268 -0.34915 65 Cl 5 pz Ryd( 4p) 0.00070 0.51110 66 Cl 5 dxy Ryd( 3d) 0.00037 0.86694 67 Cl 5 dxz Ryd( 3d) 0.00211 0.97076 68 Cl 5 dyz Ryd( 3d) 0.00063 0.87524 69 Cl 5 dx2y2 Ryd( 3d) 0.00051 0.87795 70 Cl 5 dz2 Ryd( 3d) 0.00137 0.92192 71 Cl 6 S Cor( 1S) 2.00000 -100.85631 72 Cl 6 S Cor( 2S) 1.99982 -9.80053 73 Cl 6 S Val( 3S) 1.89884 -1.07843 74 Cl 6 S Ryd( 4S) 0.00023 0.67141 75 Cl 6 px Cor( 2p) 1.99998 -7.21603 76 Cl 6 px Val( 3p) 1.85620 -0.33963 77 Cl 6 px Ryd( 4p) 0.00042 0.56300 78 Cl 6 py Cor( 2p) 1.99999 -7.21434 79 Cl 6 py Val( 3p) 1.93634 -0.33190 80 Cl 6 py Ryd( 4p) 0.00028 0.51557 81 Cl 6 pz Cor( 2p) 1.99996 -7.21722 82 Cl 6 pz Val( 3p) 1.80268 -0.34915 83 Cl 6 pz Ryd( 4p) 0.00070 0.51110 84 Cl 6 dxy Ryd( 3d) 0.00037 0.86694 85 Cl 6 dxz Ryd( 3d) 0.00211 0.97076 86 Cl 6 dyz Ryd( 3d) 0.00063 0.87524 87 Cl 6 dx2y2 Ryd( 3d) 0.00051 0.87795 88 Cl 6 dz2 Ryd( 3d) 0.00137 0.92192 89 Cl 7 S Cor( 1S) 2.00000 -100.85631 90 Cl 7 S Cor( 2S) 1.99982 -9.80053 91 Cl 7 S Val( 3S) 1.89884 -1.07843 92 Cl 7 S Ryd( 4S) 0.00023 0.67141 93 Cl 7 px Cor( 2p) 1.99998 -7.21603 94 Cl 7 px Val( 3p) 1.85620 -0.33963 95 Cl 7 px Ryd( 4p) 0.00042 0.56300 96 Cl 7 py Cor( 2p) 1.99999 -7.21434 97 Cl 7 py Val( 3p) 1.93634 -0.33190 98 Cl 7 py Ryd( 4p) 0.00028 0.51557 99 Cl 7 pz Cor( 2p) 1.99996 -7.21722 100 Cl 7 pz Val( 3p) 1.80268 -0.34915 101 Cl 7 pz Ryd( 4p) 0.00070 0.51110 102 Cl 7 dxy Ryd( 3d) 0.00037 0.86694 103 Cl 7 dxz Ryd( 3d) 0.00211 0.97076 104 Cl 7 dyz Ryd( 3d) 0.00063 0.87524 105 Cl 7 dx2y2 Ryd( 3d) 0.00051 0.87795 106 Cl 7 dz2 Ryd( 3d) 0.00137 0.92192 107 Cl 8 S Cor( 1S) 2.00000 -100.85631 108 Cl 8 S Cor( 2S) 1.99982 -9.80053 109 Cl 8 S Val( 3S) 1.89884 -1.07843 110 Cl 8 S Ryd( 4S) 0.00023 0.67141 111 Cl 8 px Cor( 2p) 1.99998 -7.21603 112 Cl 8 px Val( 3p) 1.85620 -0.33963 113 Cl 8 px Ryd( 4p) 0.00042 0.56300 114 Cl 8 py Cor( 2p) 1.99999 -7.21434 115 Cl 8 py Val( 3p) 1.93634 -0.33190 116 Cl 8 py Ryd( 4p) 0.00028 0.51557 117 Cl 8 pz Cor( 2p) 1.99996 -7.21722 118 Cl 8 pz Val( 3p) 1.80268 -0.34915 119 Cl 8 pz Ryd( 4p) 0.00070 0.51110 120 Cl 8 dxy Ryd( 3d) 0.00037 0.86694 121 Cl 8 dxz Ryd( 3d) 0.00211 0.97076 122 Cl 8 dyz Ryd( 3d) 0.00063 0.87524 123 Cl 8 dx2y2 Ryd( 3d) 0.00051 0.87795 124 Cl 8 dz2 Ryd( 3d) 0.00137 0.92192 [ 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 1.23936 9.99900 1.68356 0.07808 11.76064 Br 2 -0.23851 28.00000 7.23784 0.00067 35.23851 Br 3 -0.23851 28.00000 7.23784 0.00067 35.23851 Al 4 1.23936 9.99900 1.68356 0.07808 11.76064 Cl 5 -0.50043 9.99975 7.49405 0.00662 17.50043 Cl 6 -0.50043 9.99975 7.49405 0.00662 17.50043 Cl 7 -0.50043 9.99975 7.49405 0.00662 17.50043 Cl 8 -0.50043 9.99975 7.49405 0.00662 17.50043 ======================================================================= * Total * 0.00000 115.99701 47.81902 0.18397 164.00000 Natural Population -------------------------------------------------------- Effective Core 56.00000 Core 59.99701 ( 99.9950% of 60) Valence 47.81902 ( 99.6230% of 48) Natural Minimal Basis 163.81603 ( 99.8878% of 164) Natural Rydberg Basis 0.18397 ( 0.1122% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.67)3p( 1.01)3d( 0.05)4p( 0.02) Br 2 [core]4S( 1.85)4p( 5.39) Br 3 [core]4S( 1.85)4p( 5.39) Al 4 [core]3S( 0.67)3p( 1.01)3d( 0.05)4p( 0.02) Cl 5 [core]3S( 1.90)3p( 5.60) Cl 6 [core]3S( 1.90)3p( 5.60) Cl 7 [core]3S( 1.90)3p( 5.60) Cl 8 [core]3S( 1.90)3p( 5.60) 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) 1.90 162.94297 1.05703 30 8 0 16 0 4 0.06 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 56.00000 Core 59.99693 ( 99.995% of 60) Valence Lewis 46.94604 ( 97.804% of 48) ================== ============================ Total Lewis 162.94297 ( 99.355% of 164) ----------------------------------------------------- Valence non-Lewis 0.86975 ( 0.530% of 164) Rydberg non-Lewis 0.18728 ( 0.114% of 164) ================== ============================ Total non-Lewis 1.05703 ( 0.645% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.95231) BD ( 1)Al 1 -Br 2 ( 15.50%) 0.3937*Al 1 s( 22.19%)p 3.35( 74.43%)d 0.15( 3.37%) 0.0000 0.0015 -0.4710 -0.0080 0.0003 -0.5153 -0.0252 -0.0003 -0.6892 -0.0562 0.0000 0.0000 0.0000 -0.1477 0.0000 0.0000 0.0085 0.1089 ( 84.50%) 0.9193*Br 2 s( 17.49%)p 4.72( 82.51%) -0.4182 0.0000 0.7071 -0.0017 0.5701 0.0098 0.0000 0.0000 2. (1.95231) BD ( 1)Al 1 -Br 3 ( 15.50%) 0.3937*Al 1 s( 22.19%)p 3.35( 74.43%)d 0.15( 3.37%) 0.0000 0.0015 -0.4710 -0.0080 0.0003 -0.5153 -0.0252 0.0003 0.6892 0.0562 0.0000 0.0000 0.0000 0.1477 0.0000 0.0000 0.0085 0.1089 ( 84.50%) 0.9193*Br 3 s( 17.49%)p 4.72( 82.51%) -0.4182 0.0000 0.7071 -0.0017 -0.5701 -0.0098 0.0000 0.0000 3. (1.97267) BD ( 1)Al 1 -Cl 7 ( 17.78%) 0.4216*Al 1 s( 27.79%)p 2.51( 69.87%)d 0.08( 2.34%) 0.0000 -0.0001 0.5272 -0.0032 0.0000 -0.4582 -0.0337 0.0000 0.0000 0.0000 0.0000 0.6973 0.0378 0.0000 -0.1114 0.0000 0.0215 0.1025 ( 82.22%) 0.9068*Cl 7 s( 24.55%)p 3.07( 75.28%)d 0.01( 0.17%) 0.0000 0.0000 0.4955 0.0038 0.0000 0.5271 -0.0096 0.0000 0.0000 0.0000 0.0000 -0.6889 0.0184 0.0000 -0.0343 0.0000 0.0125 0.0188 4. (1.97267) BD ( 1)Al 1 -Cl 8 ( 17.78%) 0.4216*Al 1 s( 27.79%)p 2.51( 69.87%)d 0.08( 2.34%) 0.0000 -0.0001 0.5272 -0.0032 0.0000 -0.4582 -0.0337 0.0000 0.0000 0.0000 0.0000 -0.6973 -0.0378 0.0000 0.1114 0.0000 0.0215 0.1025 ( 82.22%) 0.9068*Cl 8 s( 24.55%)p 3.07( 75.28%)d 0.01( 0.17%) 0.0000 0.0000 0.4955 0.0038 0.0000 0.5271 -0.0096 0.0000 0.0000 0.0000 0.0000 0.6889 -0.0184 0.0000 0.0343 0.0000 0.0125 0.0188 5. (1.95231) BD ( 1)Br 2 -Al 4 ( 84.50%) 0.9193*Br 2 s( 17.49%)p 4.72( 82.51%) 0.4182 0.0000 0.7071 -0.0017 -0.5701 -0.0098 0.0000 0.0000 ( 15.50%) 0.3937*Al 4 s( 22.19%)p 3.35( 74.43%)d 0.15( 3.37%) 0.0000 -0.0015 0.4710 0.0080 0.0003 -0.5153 -0.0252 0.0003 0.6892 0.0562 0.0000 0.0000 0.0000 -0.1477 0.0000 0.0000 -0.0085 -0.1089 6. (1.95231) BD ( 1)Br 3 -Al 4 ( 84.50%) 0.9193*Br 3 s( 17.49%)p 4.72( 82.51%) 0.4182 0.0000 0.7071 -0.0017 0.5701 0.0098 0.0000 0.0000 ( 15.50%) 0.3937*Al 4 s( 22.19%)p 3.35( 74.43%)d 0.15( 3.37%) 0.0000 -0.0015 0.4710 0.0080 0.0003 -0.5153 -0.0252 -0.0003 -0.6892 -0.0562 0.0000 0.0000 0.0000 0.1477 0.0000 0.0000 -0.0085 -0.1089 7. (1.97267) BD ( 1)Al 4 -Cl 5 ( 17.78%) 0.4216*Al 4 s( 27.79%)p 2.51( 69.87%)d 0.08( 2.34%) 0.0000 -0.0001 0.5272 -0.0032 0.0000 0.4582 0.0337 0.0000 0.0000 0.0000 0.0000 0.6973 0.0378 0.0000 0.1114 0.0000 0.0215 0.1025 ( 82.22%) 0.9068*Cl 5 s( 24.55%)p 3.07( 75.28%)d 0.01( 0.17%) 0.0000 0.0000 0.4955 0.0038 0.0000 -0.5271 0.0096 0.0000 0.0000 0.0000 0.0000 -0.6889 0.0184 0.0000 0.0343 0.0000 0.0125 0.0188 8. (1.97267) BD ( 1)Al 4 -Cl 6 ( 17.78%) 0.4216*Al 4 s( 27.79%)p 2.51( 69.87%)d 0.08( 2.34%) 0.0000 -0.0001 0.5272 -0.0032 0.0000 0.4582 0.0337 0.0000 0.0000 0.0000 0.0000 -0.6973 -0.0378 0.0000 -0.1114 0.0000 0.0215 0.1025 ( 82.22%) 0.9068*Cl 6 s( 24.55%)p 3.07( 75.28%)d 0.01( 0.17%) 0.0000 0.0000 0.4955 0.0038 0.0000 -0.5271 0.0096 0.0000 0.0000 0.0000 0.0000 0.6889 -0.0184 0.0000 -0.0343 0.0000 0.0125 0.0188 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. (1.99913) CR ( 2)Al 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0015 0.0000 0.0000 0.0014 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 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 0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 12. (1.99993) CR ( 4)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 13. (1.99998) 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (2.00000) CR ( 1)Al 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99913) CR ( 2)Al 4 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0015 0.0000 0.0000 -0.0014 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0003 16. (1.99993) CR ( 3)Al 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 -1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 17. (1.99993) CR ( 4)Al 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 18. (1.99998) CR ( 5)Al 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (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 20. (1.99982) CR ( 2)Cl 5 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0001 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. (1.99998) CR ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 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 0.0000 0.0000 0.0000 22. (1.99999) CR ( 4)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99996) CR ( 5)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 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 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 25. (1.99982) CR ( 2)Cl 6 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0001 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. (1.99998) CR ( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 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 0.0000 0.0000 0.0000 27. (1.99999) CR ( 4)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99996) CR ( 5)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 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 7 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. (1.99982) CR ( 2)Cl 7 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 31. (1.99998) CR ( 3)Cl 7 s( 0.00%)p 1.00(100.00%) 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 0.0000 0.0000 0.0000 32. (1.99999) CR ( 4)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (1.99996) CR ( 5)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 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 8 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. (1.99982) CR ( 2)Cl 8 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 36. (1.99998) CR ( 3)Cl 8 s( 0.00%)p 1.00(100.00%) 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 0.0000 0.0000 0.0000 37. (1.99999) CR ( 4)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.99996) CR ( 5)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 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. (1.96948) LP ( 1)Br 2 s( 65.02%)p 0.54( 34.98%) 0.8064 0.0004 0.0000 0.0000 0.5914 0.0014 0.0000 0.0000 40. (1.92979) LP ( 2)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0077 41. (1.96948) LP ( 1)Br 3 s( 65.02%)p 0.54( 34.98%) 0.8064 0.0004 0.0000 0.0000 -0.5914 -0.0014 0.0000 0.0000 42. (1.92979) LP ( 2)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0077 43. (1.98449) LP ( 1)Cl 5 s( 74.72%)p 0.34( 25.26%)d 0.00( 0.01%) 0.0000 -0.0003 0.8644 -0.0015 0.0001 0.2227 -0.0045 0.0000 0.0000 0.0000 0.0001 0.4506 -0.0055 0.0000 -0.0082 0.0000 -0.0025 -0.0065 44. (1.93996) LP ( 2)Cl 5 s( 0.71%)p99.99( 99.24%)d 0.07( 0.05%) 0.0000 0.0000 0.0842 -0.0003 0.0000 0.8195 0.0073 0.0000 0.0000 0.0000 0.0001 -0.5664 -0.0041 0.0000 -0.0057 0.0000 -0.0109 0.0179 45. (1.93744) LP ( 3)Cl 5 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0102 0.0000 0.0000 0.0000 -0.0130 0.0000 -0.0173 0.0000 0.0000 46. (1.98449) LP ( 1)Cl 6 s( 74.72%)p 0.34( 25.26%)d 0.00( 0.01%) 0.0000 -0.0003 0.8644 -0.0015 0.0001 0.2227 -0.0045 0.0000 0.0000 0.0000 -0.0001 -0.4506 0.0055 0.0000 0.0082 0.0000 -0.0025 -0.0065 47. (1.93996) LP ( 2)Cl 6 s( 0.71%)p99.99( 99.24%)d 0.07( 0.05%) 0.0000 0.0000 0.0842 -0.0003 0.0000 0.8195 0.0073 0.0000 0.0000 0.0000 -0.0001 0.5664 0.0041 0.0000 0.0057 0.0000 -0.0109 0.0179 48. (1.93744) LP ( 3)Cl 6 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0102 0.0000 0.0000 0.0000 -0.0130 0.0000 0.0173 0.0000 0.0000 49. (1.98449) LP ( 1)Cl 7 s( 74.72%)p 0.34( 25.26%)d 0.00( 0.01%) 0.0000 -0.0003 0.8644 -0.0015 -0.0001 -0.2227 0.0045 0.0000 0.0000 0.0000 0.0001 0.4506 -0.0055 0.0000 0.0082 0.0000 -0.0025 -0.0065 50. (1.93996) LP ( 2)Cl 7 s( 0.71%)p99.99( 99.24%)d 0.07( 0.05%) 0.0000 0.0000 0.0842 -0.0003 0.0000 -0.8195 -0.0073 0.0000 0.0000 0.0000 0.0001 -0.5664 -0.0041 0.0000 0.0057 0.0000 -0.0109 0.0179 51. (1.93744) LP ( 3)Cl 7 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0102 0.0000 0.0000 0.0000 0.0130 0.0000 -0.0173 0.0000 0.0000 52. (1.98449) LP ( 1)Cl 8 s( 74.72%)p 0.34( 25.26%)d 0.00( 0.01%) 0.0000 -0.0003 0.8644 -0.0015 -0.0001 -0.2227 0.0045 0.0000 0.0000 0.0000 -0.0001 -0.4506 0.0055 0.0000 -0.0082 0.0000 -0.0025 -0.0065 53. (1.93996) LP ( 2)Cl 8 s( 0.71%)p99.99( 99.24%)d 0.07( 0.05%) 0.0000 0.0000 0.0842 -0.0003 0.0000 -0.8195 -0.0073 0.0000 0.0000 0.0000 -0.0001 0.5664 0.0041 0.0000 -0.0057 0.0000 -0.0109 0.0179 54. (1.93744) LP ( 3)Cl 8 s( 0.00%)p 1.00( 99.95%)d 0.00( 0.05%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9997 0.0102 0.0000 0.0000 0.0000 0.0130 0.0000 0.0173 0.0000 0.0000 55. (0.02510) RY*( 1)Al 1 s( 0.75%)p35.85( 27.00%)d95.92( 72.25%) 0.0000 0.0000 -0.0098 0.0862 0.0000 0.2079 -0.4762 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0921 0.8450 56. (0.02417) RY*( 2)Al 1 s( 0.00%)p 1.00( 34.67%)d 1.88( 65.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2178 0.5471 0.0000 0.0000 0.0000 0.8083 0.0000 0.0000 0.0000 0.0000 57. (0.01894) RY*( 3)Al 1 s( 0.00%)p 1.00( 26.88%)d 2.72( 73.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1633 -0.4920 0.0000 0.8551 0.0000 0.0000 0.0000 58. (0.00694) RY*( 4)Al 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 59. (0.00493) RY*( 5)Al 1 s( 9.57%)p 0.51( 4.91%)d 8.94( 85.52%) 0.0000 0.0000 0.0149 0.3090 0.0000 -0.0441 0.2172 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9248 0.0011 60. (0.00408) RY*( 6)Al 1 s( 0.00%)p 1.00( 75.60%)d 0.32( 24.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0318 0.8689 0.0000 0.4939 0.0000 0.0000 0.0000 61. (0.00363) RY*( 7)Al 1 s( 0.00%)p 1.00( 69.69%)d 0.43( 30.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0500 0.8333 0.0000 0.0000 0.0000 -0.5505 0.0000 0.0000 0.0000 0.0000 62. (0.00306) RY*( 8)Al 1 s( 0.46%)p99.99( 71.81%)d59.77( 27.73%) 0.0000 0.0000 0.0037 0.0680 0.0000 0.0591 0.8453 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2190 0.4789 63. (0.00097) RY*( 9)Al 1 s( 89.24%)p 0.01( 0.84%)d 0.11( 9.92%) 0.0000 0.0000 -0.0086 0.9446 0.0000 -0.0206 -0.0891 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2954 -0.1094 64. (0.00012) RY*( 1)Br 2 s( 30.49%)p 2.28( 69.51%) -0.0060 0.5521 0.0000 0.0000 0.0099 -0.8337 0.0000 0.0000 65. (0.00008) RY*( 2)Br 2 s( 0.00%)p 1.00(100.00%) 66. (0.00005) RY*( 3)Br 2 s( 0.00%)p 1.00(100.00%) 67. (0.00003) RY*( 4)Br 2 s( 69.52%)p 0.44( 30.48%) 68. (0.00012) RY*( 1)Br 3 s( 30.49%)p 2.28( 69.51%) -0.0060 0.5521 0.0000 0.0000 -0.0099 0.8337 0.0000 0.0000 69. (0.00008) RY*( 2)Br 3 s( 0.00%)p 1.00(100.00%) 70. (0.00005) RY*( 3)Br 3 s( 0.00%)p 1.00(100.00%) 71. (0.00003) RY*( 4)Br 3 s( 69.52%)p 0.44( 30.48%) 72. (0.02510) RY*( 1)Al 4 s( 0.75%)p35.85( 27.00%)d95.92( 72.25%) 0.0000 0.0000 -0.0098 0.0862 0.0000 -0.2079 0.4762 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0921 0.8450 73. (0.02417) RY*( 2)Al 4 s( 0.00%)p 1.00( 34.67%)d 1.88( 65.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2178 -0.5471 0.0000 0.0000 0.0000 0.8083 0.0000 0.0000 0.0000 0.0000 74. (0.01894) RY*( 3)Al 4 s( 0.00%)p 1.00( 26.88%)d 2.72( 73.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1633 0.4920 0.0000 0.8551 0.0000 0.0000 0.0000 75. (0.00694) RY*( 4)Al 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 76. (0.00493) RY*( 5)Al 4 s( 9.57%)p 0.51( 4.91%)d 8.94( 85.52%) 0.0000 0.0000 0.0149 0.3090 0.0000 0.0441 -0.2172 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.9248 0.0011 77. (0.00408) RY*( 6)Al 4 s( 0.00%)p 1.00( 75.60%)d 0.32( 24.40%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0318 0.8689 0.0000 -0.4939 0.0000 0.0000 0.0000 78. (0.00363) RY*( 7)Al 4 s( 0.00%)p 1.00( 69.69%)d 0.43( 30.31%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0500 0.8333 0.0000 0.0000 0.0000 0.5505 0.0000 0.0000 0.0000 0.0000 79. (0.00306) RY*( 8)Al 4 s( 0.46%)p99.99( 71.81%)d59.77( 27.73%) 0.0000 0.0000 0.0037 0.0680 0.0000 -0.0591 -0.8453 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2190 0.4789 80. (0.00097) RY*( 9)Al 4 s( 89.24%)p 0.01( 0.84%)d 0.11( 9.92%) 0.0000 0.0000 -0.0086 0.9446 0.0000 0.0206 0.0891 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2954 -0.1094 81. (0.00032) RY*( 1)Cl 5 s( 62.49%)p 0.40( 25.12%)d 0.20( 12.39%) 0.0000 0.0000 -0.0010 0.7905 0.0000 0.0089 -0.4806 0.0000 0.0000 0.0000 0.0000 -0.0039 -0.1418 0.0000 0.2728 0.0000 0.0921 -0.2026 82. (0.00013) RY*( 2)Cl 5 s( 1.94%)p 9.81( 19.04%)d40.73( 79.02%) 0.0000 0.0000 -0.0076 0.1391 0.0000 0.0068 -0.1605 0.0000 0.0000 0.0000 0.0000 0.0304 0.4046 0.0000 0.1934 0.0000 -0.0803 0.8639 83. (0.00009) RY*( 3)Cl 5 s( 0.00%)p 1.00( 26.35%)d 2.80( 73.65%) 84. (0.00010) RY*( 4)Cl 5 s( 0.21%)p99.99( 47.59%)d99.99( 52.20%) 85. (0.00007) RY*( 5)Cl 5 s( 0.00%)p 1.00( 72.41%)d 0.38( 27.59%) 86. (0.00004) RY*( 6)Cl 5 s( 3.54%)p20.76( 73.45%)d 6.50( 23.01%) 87. (0.00001) RY*( 7)Cl 5 s( 0.00%)p 1.00( 1.29%)d76.29( 98.71%) 88. (0.00001) RY*( 8)Cl 5 s( 31.40%)p 1.07( 33.50%)d 1.12( 35.10%) 89. (0.00000) RY*( 9)Cl 5 s( 0.44%)p 3.46( 1.51%)d99.99( 98.05%) 90. (0.00032) RY*( 1)Cl 6 s( 62.49%)p 0.40( 25.12%)d 0.20( 12.39%) 0.0000 0.0000 -0.0010 0.7905 0.0000 0.0089 -0.4806 0.0000 0.0000 0.0000 0.0000 0.0039 0.1418 0.0000 -0.2728 0.0000 0.0921 -0.2026 91. (0.00013) RY*( 2)Cl 6 s( 1.94%)p 9.81( 19.04%)d40.73( 79.02%) 0.0000 0.0000 -0.0076 0.1391 0.0000 0.0068 -0.1605 0.0000 0.0000 0.0000 0.0000 -0.0304 -0.4046 0.0000 -0.1934 0.0000 -0.0803 0.8639 92. (0.00009) RY*( 3)Cl 6 s( 0.00%)p 1.00( 26.35%)d 2.80( 73.65%) 93. (0.00010) RY*( 4)Cl 6 s( 0.21%)p99.99( 47.59%)d99.99( 52.20%) 94. (0.00007) RY*( 5)Cl 6 s( 0.00%)p 1.00( 72.41%)d 0.38( 27.59%) 95. (0.00004) RY*( 6)Cl 6 s( 3.54%)p20.76( 73.45%)d 6.50( 23.01%) 96. (0.00001) RY*( 7)Cl 6 s( 0.00%)p 1.00( 1.29%)d76.29( 98.71%) 97. (0.00001) RY*( 8)Cl 6 s( 31.40%)p 1.07( 33.50%)d 1.12( 35.10%) 98. (0.00000) RY*( 9)Cl 6 s( 0.44%)p 3.46( 1.51%)d99.99( 98.05%) 99. (0.00032) RY*( 1)Cl 7 s( 62.49%)p 0.40( 25.12%)d 0.20( 12.39%) 0.0000 0.0000 -0.0010 0.7905 0.0000 -0.0089 0.4806 0.0000 0.0000 0.0000 0.0000 -0.0039 -0.1418 0.0000 -0.2728 0.0000 0.0921 -0.2026 100. (0.00013) RY*( 2)Cl 7 s( 1.94%)p 9.81( 19.04%)d40.73( 79.02%) 0.0000 0.0000 -0.0076 0.1391 0.0000 -0.0068 0.1605 0.0000 0.0000 0.0000 0.0000 0.0304 0.4046 0.0000 -0.1934 0.0000 -0.0803 0.8639 101. (0.00009) RY*( 3)Cl 7 s( 0.00%)p 1.00( 26.35%)d 2.80( 73.65%) 102. (0.00010) RY*( 4)Cl 7 s( 0.21%)p99.99( 47.59%)d99.99( 52.20%) 103. (0.00007) RY*( 5)Cl 7 s( 0.00%)p 1.00( 72.41%)d 0.38( 27.59%) 104. (0.00004) RY*( 6)Cl 7 s( 3.54%)p20.76( 73.45%)d 6.50( 23.01%) 105. (0.00001) RY*( 7)Cl 7 s( 0.00%)p 1.00( 1.29%)d76.29( 98.71%) 106. (0.00001) RY*( 8)Cl 7 s( 31.40%)p 1.07( 33.50%)d 1.12( 35.10%) 107. (0.00000) RY*( 9)Cl 7 s( 0.44%)p 3.46( 1.51%)d99.99( 98.05%) 108. (0.00032) RY*( 1)Cl 8 s( 62.49%)p 0.40( 25.12%)d 0.20( 12.39%) 0.0000 0.0000 -0.0010 0.7905 0.0000 -0.0089 0.4806 0.0000 0.0000 0.0000 0.0000 0.0039 0.1418 0.0000 0.2728 0.0000 0.0921 -0.2026 109. (0.00013) RY*( 2)Cl 8 s( 1.94%)p 9.81( 19.04%)d40.73( 79.02%) 0.0000 0.0000 -0.0076 0.1391 0.0000 -0.0068 0.1605 0.0000 0.0000 0.0000 0.0000 -0.0304 -0.4046 0.0000 0.1934 0.0000 -0.0803 0.8639 110. (0.00009) RY*( 3)Cl 8 s( 0.00%)p 1.00( 26.35%)d 2.80( 73.65%) 111. (0.00010) RY*( 4)Cl 8 s( 0.21%)p99.99( 47.59%)d99.99( 52.20%) 112. (0.00007) RY*( 5)Cl 8 s( 0.00%)p 1.00( 72.41%)d 0.38( 27.59%) 113. (0.00004) RY*( 6)Cl 8 s( 3.54%)p20.76( 73.45%)d 6.50( 23.01%) 114. (0.00001) RY*( 7)Cl 8 s( 0.00%)p 1.00( 1.29%)d76.29( 98.71%) 115. (0.00001) RY*( 8)Cl 8 s( 31.40%)p 1.07( 33.50%)d 1.12( 35.10%) 116. (0.00000) RY*( 9)Cl 8 s( 0.44%)p 3.46( 1.51%)d99.99( 98.05%) 117. (0.12720) BD*( 1)Al 1 -Br 2 ( 84.50%) 0.9193*Al 1 s( 22.19%)p 3.35( 74.43%)d 0.15( 3.37%) 0.0000 0.0015 -0.4710 -0.0080 0.0003 -0.5153 -0.0252 -0.0003 -0.6892 -0.0562 0.0000 0.0000 0.0000 -0.1477 0.0000 0.0000 0.0085 0.1089 ( 15.50%) -0.3937*Br 2 s( 17.49%)p 4.72( 82.51%) -0.4182 0.0000 0.7071 -0.0017 0.5701 0.0098 0.0000 0.0000 118. (0.12720) BD*( 1)Al 1 -Br 3 ( 84.50%) 0.9193*Al 1 s( 22.19%)p 3.35( 74.43%)d 0.15( 3.37%) 0.0000 0.0015 -0.4710 -0.0080 0.0003 -0.5153 -0.0252 0.0003 0.6892 0.0562 0.0000 0.0000 0.0000 0.1477 0.0000 0.0000 0.0085 0.1089 ( 15.50%) -0.3937*Br 3 s( 17.49%)p 4.72( 82.51%) -0.4182 0.0000 0.7071 -0.0017 -0.5701 -0.0098 0.0000 0.0000 119. (0.09024) BD*( 1)Al 1 -Cl 7 ( 82.22%) 0.9068*Al 1 s( 27.79%)p 2.51( 69.87%)d 0.08( 2.34%) 0.0000 -0.0001 0.5272 -0.0032 0.0000 -0.4582 -0.0337 0.0000 0.0000 0.0000 0.0000 0.6973 0.0378 0.0000 -0.1114 0.0000 0.0215 0.1025 ( 17.78%) -0.4216*Cl 7 s( 24.55%)p 3.07( 75.28%)d 0.01( 0.17%) 0.0000 0.0000 0.4955 0.0038 0.0000 0.5271 -0.0096 0.0000 0.0000 0.0000 0.0000 -0.6889 0.0184 0.0000 -0.0343 0.0000 0.0125 0.0188 120. (0.09024) BD*( 1)Al 1 -Cl 8 ( 82.22%) 0.9068*Al 1 s( 27.79%)p 2.51( 69.87%)d 0.08( 2.34%) 0.0000 -0.0001 0.5272 -0.0032 0.0000 -0.4582 -0.0337 0.0000 0.0000 0.0000 0.0000 -0.6973 -0.0378 0.0000 0.1114 0.0000 0.0215 0.1025 ( 17.78%) -0.4216*Cl 8 s( 24.55%)p 3.07( 75.28%)d 0.01( 0.17%) 0.0000 0.0000 0.4955 0.0038 0.0000 0.5271 -0.0096 0.0000 0.0000 0.0000 0.0000 0.6889 -0.0184 0.0000 0.0343 0.0000 0.0125 0.0188 121. (0.12720) BD*( 1)Br 2 -Al 4 ( 15.50%) 0.3937*Br 2 s( 17.49%)p 4.72( 82.51%) -0.4182 0.0000 -0.7071 0.0017 0.5701 0.0098 0.0000 0.0000 ( 84.50%) -0.9193*Al 4 s( 22.19%)p 3.35( 74.43%)d 0.15( 3.37%) 0.0000 0.0015 -0.4710 -0.0080 -0.0003 0.5153 0.0252 -0.0003 -0.6892 -0.0562 0.0000 0.0000 0.0000 0.1477 0.0000 0.0000 0.0085 0.1089 122. (0.12720) BD*( 1)Br 3 -Al 4 ( 15.50%) 0.3937*Br 3 s( 17.49%)p 4.72( 82.51%) -0.4182 0.0000 -0.7071 0.0017 -0.5701 -0.0098 0.0000 0.0000 ( 84.50%) -0.9193*Al 4 s( 22.19%)p 3.35( 74.43%)d 0.15( 3.37%) 0.0000 0.0015 -0.4710 -0.0080 -0.0003 0.5153 0.0252 0.0003 0.6892 0.0562 0.0000 0.0000 0.0000 -0.1477 0.0000 0.0000 0.0085 0.1089 123. (0.09024) BD*( 1)Al 4 -Cl 5 ( 82.22%) 0.9068*Al 4 s( 27.79%)p 2.51( 69.87%)d 0.08( 2.34%) 0.0000 -0.0001 0.5272 -0.0032 0.0000 0.4582 0.0337 0.0000 0.0000 0.0000 0.0000 0.6973 0.0378 0.0000 0.1114 0.0000 0.0215 0.1025 ( 17.78%) -0.4216*Cl 5 s( 24.55%)p 3.07( 75.28%)d 0.01( 0.17%) 0.0000 0.0000 0.4955 0.0038 0.0000 -0.5271 0.0096 0.0000 0.0000 0.0000 0.0000 -0.6889 0.0184 0.0000 0.0343 0.0000 0.0125 0.0188 124. (0.09024) BD*( 1)Al 4 -Cl 6 ( 82.22%) 0.9068*Al 4 s( 27.79%)p 2.51( 69.87%)d 0.08( 2.34%) 0.0000 -0.0001 0.5272 -0.0032 0.0000 0.4582 0.0337 0.0000 0.0000 0.0000 0.0000 -0.6973 -0.0378 0.0000 -0.1114 0.0000 0.0215 0.1025 ( 17.78%) -0.4216*Cl 6 s( 24.55%)p 3.07( 75.28%)d 0.01( 0.17%) 0.0000 0.0000 0.4955 0.0038 0.0000 -0.5271 0.0096 0.0000 0.0000 0.0000 0.0000 0.6889 -0.0184 0.0000 -0.0343 0.0000 0.0125 0.0188 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 -Br 2 90.0 50.2 90.0 54.1 3.8 90.0 219.4 10.8 2. BD ( 1)Al 1 -Br 3 90.0 309.8 90.0 305.9 3.8 90.0 140.6 10.8 3. BD ( 1)Al 1 -Cl 7 34.3 180.0 -- -- -- 142.3 0.0 3.4 4. BD ( 1)Al 1 -Cl 8 145.7 180.0 -- -- -- 37.7 0.0 3.4 5. BD ( 1)Br 2 -Al 4 90.0 309.8 90.0 320.6 10.8 90.0 125.9 3.8 6. BD ( 1)Br 3 -Al 4 90.0 50.2 90.0 39.4 10.8 90.0 234.1 3.8 7. BD ( 1)Al 4 -Cl 5 34.3 0.0 -- -- -- 142.3 180.0 3.4 8. BD ( 1)Al 4 -Cl 6 145.7 0.0 -- -- -- 37.7 180.0 3.4 39. LP ( 1)Br 2 -- -- 90.0 90.0 -- -- -- -- 40. LP ( 2)Br 2 -- -- 0.0 0.0 -- -- -- -- 41. LP ( 1)Br 3 -- -- 90.0 270.0 -- -- -- -- 42. LP ( 2)Br 3 -- -- 0.0 0.0 -- -- -- -- 43. LP ( 1)Cl 5 -- -- 26.1 0.0 -- -- -- -- 44. LP ( 2)Cl 5 -- -- 124.6 0.0 -- -- -- -- 45. LP ( 3)Cl 5 -- -- 90.0 90.0 -- -- -- -- 46. LP ( 1)Cl 6 -- -- 153.9 0.0 -- -- -- -- 47. LP ( 2)Cl 6 -- -- 55.4 0.0 -- -- -- -- 48. LP ( 3)Cl 6 -- -- 90.0 90.0 -- -- -- -- 49. LP ( 1)Cl 7 -- -- 26.1 180.0 -- -- -- -- 50. LP ( 2)Cl 7 -- -- 124.6 180.0 -- -- -- -- 51. LP ( 3)Cl 7 -- -- 90.0 90.0 -- -- -- -- 52. LP ( 1)Cl 8 -- -- 153.9 180.0 -- -- -- -- 53. LP ( 2)Cl 8 -- -- 55.4 180.0 -- -- -- -- 54. LP ( 3)Cl 8 -- -- 90.0 90.0 -- -- -- -- 117. BD*( 1)Al 1 -Br 2 90.0 50.2 90.0 54.1 3.8 90.0 219.4 10.8 118. BD*( 1)Al 1 -Br 3 90.0 309.8 90.0 305.9 3.8 90.0 140.6 10.8 121. BD*( 1)Br 2 -Al 4 90.0 309.8 90.0 320.6 10.8 90.0 125.9 3.8 122. BD*( 1)Br 3 -Al 4 90.0 50.2 90.0 39.4 10.8 90.0 234.1 3.8 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 -Br 2 /118. BD*( 1)Al 1 -Br 3 3.12 0.60 0.039 1. BD ( 1)Al 1 -Br 2 /119. BD*( 1)Al 1 -Cl 7 2.23 0.63 0.034 1. BD ( 1)Al 1 -Br 2 /120. BD*( 1)Al 1 -Cl 8 2.23 0.63 0.034 1. BD ( 1)Al 1 -Br 2 /121. BD*( 1)Br 2 -Al 4 2.37 0.60 0.034 1. BD ( 1)Al 1 -Br 2 /122. BD*( 1)Br 3 -Al 4 3.86 0.60 0.044 1. BD ( 1)Al 1 -Br 2 /123. BD*( 1)Al 4 -Cl 5 0.94 0.63 0.022 1. BD ( 1)Al 1 -Br 2 /124. BD*( 1)Al 4 -Cl 6 0.94 0.63 0.022 2. BD ( 1)Al 1 -Br 3 /117. BD*( 1)Al 1 -Br 2 3.12 0.60 0.039 2. BD ( 1)Al 1 -Br 3 /119. BD*( 1)Al 1 -Cl 7 2.23 0.63 0.034 2. BD ( 1)Al 1 -Br 3 /120. BD*( 1)Al 1 -Cl 8 2.23 0.63 0.034 2. BD ( 1)Al 1 -Br 3 /121. BD*( 1)Br 2 -Al 4 3.86 0.60 0.044 2. BD ( 1)Al 1 -Br 3 /122. BD*( 1)Br 3 -Al 4 2.37 0.60 0.034 2. BD ( 1)Al 1 -Br 3 /123. BD*( 1)Al 4 -Cl 5 0.94 0.63 0.022 2. BD ( 1)Al 1 -Br 3 /124. BD*( 1)Al 4 -Cl 6 0.94 0.63 0.022 3. BD ( 1)Al 1 -Cl 7 / 57. RY*( 3)Al 1 0.67 1.05 0.024 3. BD ( 1)Al 1 -Cl 7 /117. BD*( 1)Al 1 -Br 2 1.66 0.68 0.031 3. BD ( 1)Al 1 -Cl 7 /118. BD*( 1)Al 1 -Br 3 1.66 0.68 0.031 3. BD ( 1)Al 1 -Cl 7 /120. BD*( 1)Al 1 -Cl 8 1.18 0.72 0.026 4. BD ( 1)Al 1 -Cl 8 / 57. RY*( 3)Al 1 0.67 1.05 0.024 4. BD ( 1)Al 1 -Cl 8 /117. BD*( 1)Al 1 -Br 2 1.66 0.68 0.031 4. BD ( 1)Al 1 -Cl 8 /118. BD*( 1)Al 1 -Br 3 1.66 0.68 0.031 4. BD ( 1)Al 1 -Cl 8 /119. BD*( 1)Al 1 -Cl 7 1.18 0.72 0.026 5. BD ( 1)Br 2 -Al 4 /117. BD*( 1)Al 1 -Br 2 2.37 0.60 0.034 5. BD ( 1)Br 2 -Al 4 /118. BD*( 1)Al 1 -Br 3 3.86 0.60 0.044 5. BD ( 1)Br 2 -Al 4 /119. BD*( 1)Al 1 -Cl 7 0.94 0.63 0.022 5. BD ( 1)Br 2 -Al 4 /120. BD*( 1)Al 1 -Cl 8 0.94 0.63 0.022 5. BD ( 1)Br 2 -Al 4 /122. BD*( 1)Br 3 -Al 4 3.12 0.60 0.039 5. BD ( 1)Br 2 -Al 4 /123. BD*( 1)Al 4 -Cl 5 2.23 0.63 0.034 5. BD ( 1)Br 2 -Al 4 /124. BD*( 1)Al 4 -Cl 6 2.23 0.63 0.034 6. BD ( 1)Br 3 -Al 4 /117. BD*( 1)Al 1 -Br 2 3.86 0.60 0.044 6. BD ( 1)Br 3 -Al 4 /118. BD*( 1)Al 1 -Br 3 2.37 0.60 0.034 6. BD ( 1)Br 3 -Al 4 /119. BD*( 1)Al 1 -Cl 7 0.94 0.63 0.022 6. BD ( 1)Br 3 -Al 4 /120. BD*( 1)Al 1 -Cl 8 0.94 0.63 0.022 6. BD ( 1)Br 3 -Al 4 /121. BD*( 1)Br 2 -Al 4 3.12 0.60 0.039 6. BD ( 1)Br 3 -Al 4 /123. BD*( 1)Al 4 -Cl 5 2.23 0.63 0.034 6. BD ( 1)Br 3 -Al 4 /124. BD*( 1)Al 4 -Cl 6 2.23 0.63 0.034 7. BD ( 1)Al 4 -Cl 5 / 74. RY*( 3)Al 4 0.67 1.05 0.024 7. BD ( 1)Al 4 -Cl 5 /121. BD*( 1)Br 2 -Al 4 1.66 0.68 0.031 7. BD ( 1)Al 4 -Cl 5 /122. BD*( 1)Br 3 -Al 4 1.66 0.68 0.031 7. BD ( 1)Al 4 -Cl 5 /124. BD*( 1)Al 4 -Cl 6 1.18 0.72 0.026 8. BD ( 1)Al 4 -Cl 6 / 74. RY*( 3)Al 4 0.67 1.05 0.024 8. BD ( 1)Al 4 -Cl 6 /121. BD*( 1)Br 2 -Al 4 1.66 0.68 0.031 8. BD ( 1)Al 4 -Cl 6 /122. BD*( 1)Br 3 -Al 4 1.66 0.68 0.031 8. BD ( 1)Al 4 -Cl 6 /123. BD*( 1)Al 4 -Cl 5 1.18 0.72 0.026 10. CR ( 2)Al 1 /121. BD*( 1)Br 2 -Al 4 1.41 4.86 0.076 10. CR ( 2)Al 1 /122. BD*( 1)Br 3 -Al 4 1.41 4.86 0.076 15. CR ( 2)Al 4 /117. BD*( 1)Al 1 -Br 2 1.41 4.86 0.076 15. CR ( 2)Al 4 /118. BD*( 1)Al 1 -Br 3 1.41 4.86 0.076 20. CR ( 2)Cl 5 / 72. RY*( 1)Al 4 0.70 10.14 0.076 20. CR ( 2)Cl 5 / 74. RY*( 3)Al 4 1.23 10.19 0.101 20. CR ( 2)Cl 5 / 77. RY*( 6)Al 4 0.56 10.03 0.067 25. CR ( 2)Cl 6 / 72. RY*( 1)Al 4 0.70 10.14 0.076 25. CR ( 2)Cl 6 / 74. RY*( 3)Al 4 1.23 10.19 0.101 25. CR ( 2)Cl 6 / 77. RY*( 6)Al 4 0.56 10.03 0.067 30. CR ( 2)Cl 7 / 55. RY*( 1)Al 1 0.70 10.14 0.076 30. CR ( 2)Cl 7 / 57. RY*( 3)Al 1 1.23 10.19 0.101 30. CR ( 2)Cl 7 / 60. RY*( 6)Al 1 0.56 10.03 0.067 35. CR ( 2)Cl 8 / 55. RY*( 1)Al 1 0.70 10.14 0.076 35. CR ( 2)Cl 8 / 57. RY*( 3)Al 1 1.23 10.19 0.101 35. CR ( 2)Cl 8 / 60. RY*( 6)Al 1 0.56 10.03 0.067 39. LP ( 1)Br 2 / 55. RY*( 1)Al 1 0.54 0.98 0.020 39. LP ( 1)Br 2 / 56. RY*( 2)Al 1 1.75 0.96 0.037 39. LP ( 1)Br 2 / 64. RY*( 1)Br 2 0.86 8.10 0.075 39. LP ( 1)Br 2 / 67. RY*( 4)Br 2 0.96 13.01 0.101 39. LP ( 1)Br 2 / 72. RY*( 1)Al 4 0.54 0.98 0.020 39. LP ( 1)Br 2 / 73. RY*( 2)Al 4 1.75 0.96 0.037 39. LP ( 1)Br 2 /118. BD*( 1)Al 1 -Br 3 1.06 0.66 0.024 39. LP ( 1)Br 2 /122. BD*( 1)Br 3 -Al 4 1.06 0.66 0.024 40. LP ( 2)Br 2 /119. BD*( 1)Al 1 -Cl 7 3.34 0.45 0.035 40. LP ( 2)Br 2 /120. BD*( 1)Al 1 -Cl 8 3.34 0.45 0.035 40. LP ( 2)Br 2 /123. BD*( 1)Al 4 -Cl 5 3.34 0.45 0.035 40. LP ( 2)Br 2 /124. BD*( 1)Al 4 -Cl 6 3.34 0.45 0.035 41. LP ( 1)Br 3 / 55. RY*( 1)Al 1 0.54 0.98 0.020 41. LP ( 1)Br 3 / 56. RY*( 2)Al 1 1.75 0.96 0.037 41. LP ( 1)Br 3 / 68. RY*( 1)Br 3 0.86 8.10 0.075 41. LP ( 1)Br 3 / 71. RY*( 4)Br 3 0.96 13.01 0.101 41. LP ( 1)Br 3 / 72. RY*( 1)Al 4 0.54 0.98 0.020 41. LP ( 1)Br 3 / 73. RY*( 2)Al 4 1.75 0.96 0.037 41. LP ( 1)Br 3 /117. BD*( 1)Al 1 -Br 2 1.06 0.66 0.024 41. LP ( 1)Br 3 /121. BD*( 1)Br 2 -Al 4 1.06 0.66 0.024 42. LP ( 2)Br 3 /119. BD*( 1)Al 1 -Cl 7 3.34 0.45 0.035 42. LP ( 2)Br 3 /120. BD*( 1)Al 1 -Cl 8 3.34 0.45 0.035 42. LP ( 2)Br 3 /123. BD*( 1)Al 4 -Cl 5 3.34 0.45 0.035 42. LP ( 2)Br 3 /124. BD*( 1)Al 4 -Cl 6 3.34 0.45 0.035 43. LP ( 1)Cl 5 / 72. RY*( 1)Al 4 0.85 1.24 0.029 43. LP ( 1)Cl 5 / 74. RY*( 3)Al 4 1.38 1.29 0.038 43. LP ( 1)Cl 5 / 77. RY*( 6)Al 4 1.14 1.13 0.032 44. LP ( 2)Cl 5 / 72. RY*( 1)Al 4 2.34 0.68 0.036 44. LP ( 2)Cl 5 /121. BD*( 1)Br 2 -Al 4 2.09 0.36 0.025 44. LP ( 2)Cl 5 /122. BD*( 1)Br 3 -Al 4 2.09 0.36 0.025 44. LP ( 2)Cl 5 /124. BD*( 1)Al 4 -Cl 6 5.88 0.40 0.043 45. LP ( 3)Cl 5 / 73. RY*( 2)Al 4 1.52 0.65 0.028 45. LP ( 3)Cl 5 / 75. RY*( 4)Al 4 1.22 0.72 0.027 45. LP ( 3)Cl 5 /121. BD*( 1)Br 2 -Al 4 5.71 0.35 0.041 45. LP ( 3)Cl 5 /122. BD*( 1)Br 3 -Al 4 5.71 0.35 0.041 46. LP ( 1)Cl 6 / 72. RY*( 1)Al 4 0.85 1.24 0.029 46. LP ( 1)Cl 6 / 74. RY*( 3)Al 4 1.38 1.29 0.038 46. LP ( 1)Cl 6 / 77. RY*( 6)Al 4 1.14 1.13 0.032 47. LP ( 2)Cl 6 / 72. RY*( 1)Al 4 2.34 0.68 0.036 47. LP ( 2)Cl 6 /121. BD*( 1)Br 2 -Al 4 2.09 0.36 0.025 47. LP ( 2)Cl 6 /122. BD*( 1)Br 3 -Al 4 2.09 0.36 0.025 47. LP ( 2)Cl 6 /123. BD*( 1)Al 4 -Cl 5 5.88 0.40 0.043 48. LP ( 3)Cl 6 / 73. RY*( 2)Al 4 1.52 0.65 0.028 48. LP ( 3)Cl 6 / 75. RY*( 4)Al 4 1.22 0.72 0.027 48. LP ( 3)Cl 6 /121. BD*( 1)Br 2 -Al 4 5.71 0.35 0.041 48. LP ( 3)Cl 6 /122. BD*( 1)Br 3 -Al 4 5.71 0.35 0.041 49. LP ( 1)Cl 7 / 55. RY*( 1)Al 1 0.85 1.24 0.029 49. LP ( 1)Cl 7 / 57. RY*( 3)Al 1 1.38 1.29 0.038 49. LP ( 1)Cl 7 / 60. RY*( 6)Al 1 1.14 1.13 0.032 50. LP ( 2)Cl 7 / 55. RY*( 1)Al 1 2.34 0.68 0.036 50. LP ( 2)Cl 7 /117. BD*( 1)Al 1 -Br 2 2.09 0.36 0.025 50. LP ( 2)Cl 7 /118. BD*( 1)Al 1 -Br 3 2.09 0.36 0.025 50. LP ( 2)Cl 7 /120. BD*( 1)Al 1 -Cl 8 5.88 0.40 0.043 51. LP ( 3)Cl 7 / 56. RY*( 2)Al 1 1.52 0.65 0.028 51. LP ( 3)Cl 7 / 58. RY*( 4)Al 1 1.22 0.72 0.027 51. LP ( 3)Cl 7 /117. BD*( 1)Al 1 -Br 2 5.71 0.35 0.041 51. LP ( 3)Cl 7 /118. BD*( 1)Al 1 -Br 3 5.71 0.35 0.041 52. LP ( 1)Cl 8 / 55. RY*( 1)Al 1 0.85 1.24 0.029 52. LP ( 1)Cl 8 / 57. RY*( 3)Al 1 1.38 1.29 0.038 52. LP ( 1)Cl 8 / 60. RY*( 6)Al 1 1.14 1.13 0.032 53. LP ( 2)Cl 8 / 55. RY*( 1)Al 1 2.34 0.68 0.036 53. LP ( 2)Cl 8 /117. BD*( 1)Al 1 -Br 2 2.09 0.36 0.025 53. LP ( 2)Cl 8 /118. BD*( 1)Al 1 -Br 3 2.09 0.36 0.025 53. LP ( 2)Cl 8 /119. BD*( 1)Al 1 -Cl 7 5.88 0.40 0.043 54. LP ( 3)Cl 8 / 56. RY*( 2)Al 1 1.52 0.65 0.028 54. LP ( 3)Cl 8 / 58. RY*( 4)Al 1 1.22 0.72 0.027 54. LP ( 3)Cl 8 /117. BD*( 1)Al 1 -Br 2 5.71 0.35 0.041 54. LP ( 3)Cl 8 /118. BD*( 1)Al 1 -Br 3 5.71 0.35 0.041 117. BD*( 1)Al 1 -Br 2 / 55. RY*( 1)Al 1 0.63 0.32 0.046 117. BD*( 1)Al 1 -Br 2 / 56. RY*( 2)Al 1 1.58 0.30 0.071 117. BD*( 1)Al 1 -Br 2 / 61. RY*( 7)Al 1 1.12 0.28 0.062 117. BD*( 1)Al 1 -Br 2 / 62. RY*( 8)Al 1 0.65 0.28 0.047 117. BD*( 1)Al 1 -Br 2 / 64. RY*( 1)Br 2 2.51 7.44 0.483 117. BD*( 1)Al 1 -Br 2 / 67. RY*( 4)Br 2 2.11 12.35 0.571 117. BD*( 1)Al 1 -Br 2 /119. BD*( 1)Al 1 -Cl 7 5.90 0.04 0.040 117. BD*( 1)Al 1 -Br 2 /120. BD*( 1)Al 1 -Cl 8 5.90 0.04 0.040 118. BD*( 1)Al 1 -Br 3 / 55. RY*( 1)Al 1 0.63 0.32 0.046 118. BD*( 1)Al 1 -Br 3 / 56. RY*( 2)Al 1 1.58 0.30 0.071 118. BD*( 1)Al 1 -Br 3 / 61. RY*( 7)Al 1 1.12 0.28 0.062 118. BD*( 1)Al 1 -Br 3 / 62. RY*( 8)Al 1 0.65 0.28 0.047 118. BD*( 1)Al 1 -Br 3 / 68. RY*( 1)Br 3 2.51 7.44 0.483 118. BD*( 1)Al 1 -Br 3 / 71. RY*( 4)Br 3 2.11 12.35 0.571 118. BD*( 1)Al 1 -Br 3 /119. BD*( 1)Al 1 -Cl 7 5.90 0.04 0.040 118. BD*( 1)Al 1 -Br 3 /120. BD*( 1)Al 1 -Cl 8 5.90 0.04 0.040 121. BD*( 1)Br 2 -Al 4 / 64. RY*( 1)Br 2 2.51 7.44 0.483 121. BD*( 1)Br 2 -Al 4 / 67. RY*( 4)Br 2 2.11 12.35 0.571 121. BD*( 1)Br 2 -Al 4 / 72. RY*( 1)Al 4 0.63 0.32 0.046 121. BD*( 1)Br 2 -Al 4 / 73. RY*( 2)Al 4 1.58 0.30 0.071 121. BD*( 1)Br 2 -Al 4 / 78. RY*( 7)Al 4 1.12 0.28 0.062 121. BD*( 1)Br 2 -Al 4 / 79. RY*( 8)Al 4 0.65 0.28 0.047 121. BD*( 1)Br 2 -Al 4 /123. BD*( 1)Al 4 -Cl 5 5.90 0.04 0.040 121. BD*( 1)Br 2 -Al 4 /124. BD*( 1)Al 4 -Cl 6 5.90 0.04 0.040 122. BD*( 1)Br 3 -Al 4 / 68. RY*( 1)Br 3 2.51 7.44 0.483 122. BD*( 1)Br 3 -Al 4 / 71. RY*( 4)Br 3 2.11 12.35 0.571 122. BD*( 1)Br 3 -Al 4 / 72. RY*( 1)Al 4 0.63 0.32 0.046 122. BD*( 1)Br 3 -Al 4 / 73. RY*( 2)Al 4 1.58 0.30 0.071 122. BD*( 1)Br 3 -Al 4 / 78. RY*( 7)Al 4 1.12 0.28 0.062 122. BD*( 1)Br 3 -Al 4 / 79. RY*( 8)Al 4 0.65 0.28 0.047 122. BD*( 1)Br 3 -Al 4 /123. BD*( 1)Al 4 -Cl 5 5.90 0.04 0.040 122. BD*( 1)Br 3 -Al 4 /124. BD*( 1)Al 4 -Cl 6 5.90 0.04 0.040 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Br 2 1.95231 -0.57304 122(v),118(g),121(g),119(g) 120(g),123(v),124(v) 2. BD ( 1)Al 1 -Br 3 1.95231 -0.57304 121(v),117(g),122(g),119(g) 120(g),123(v),124(v) 3. BD ( 1)Al 1 -Cl 7 1.97267 -0.66091 117(g),118(g),120(g),57(g) 4. BD ( 1)Al 1 -Cl 8 1.97267 -0.66091 117(g),118(g),119(g),57(g) 5. BD ( 1)Br 2 -Al 4 1.95231 -0.57304 118(v),122(g),117(g),123(g) 124(g),119(v),120(v) 6. BD ( 1)Br 3 -Al 4 1.95231 -0.57304 117(v),121(g),118(g),123(g) 124(g),119(v),120(v) 7. BD ( 1)Al 4 -Cl 5 1.97267 -0.66091 121(g),122(g),124(g),74(g) 8. BD ( 1)Al 4 -Cl 6 1.97267 -0.66091 121(g),122(g),123(g),74(g) 9. CR ( 1)Al 1 2.00000 -55.56919 10. CR ( 2)Al 1 1.99913 -4.83431 121(v),122(v),119(g),120(g) 11. CR ( 3)Al 1 1.99993 -2.81330 12. CR ( 4)Al 1 1.99993 -2.81457 13. CR ( 5)Al 1 1.99998 -2.81091 14. CR ( 1)Al 4 2.00000 -55.56919 15. CR ( 2)Al 4 1.99913 -4.83431 117(v),118(v),123(g),124(g) 16. CR ( 3)Al 4 1.99993 -2.81330 17. CR ( 4)Al 4 1.99993 -2.81457 18. CR ( 5)Al 4 1.99998 -2.81091 19. CR ( 1)Cl 5 2.00000 -100.85634 20. CR ( 2)Cl 5 1.99982 -9.80146 74(v),72(v),77(v) 21. CR ( 3)Cl 5 1.99998 -7.21603 22. CR ( 4)Cl 5 1.99999 -7.21435 23. CR ( 5)Cl 5 1.99996 -7.21721 24. CR ( 1)Cl 6 2.00000 -100.85634 25. CR ( 2)Cl 6 1.99982 -9.80146 74(v),72(v),77(v) 26. CR ( 3)Cl 6 1.99998 -7.21603 27. CR ( 4)Cl 6 1.99999 -7.21435 28. CR ( 5)Cl 6 1.99996 -7.21721 29. CR ( 1)Cl 7 2.00000 -100.85634 30. CR ( 2)Cl 7 1.99982 -9.80146 57(v),55(v),60(v) 31. CR ( 3)Cl 7 1.99998 -7.21603 32. CR ( 4)Cl 7 1.99999 -7.21435 33. CR ( 5)Cl 7 1.99996 -7.21721 34. CR ( 1)Cl 8 2.00000 -100.85634 35. CR ( 2)Cl 8 1.99982 -9.80146 57(v),55(v),60(v) 36. CR ( 3)Cl 8 1.99998 -7.21603 37. CR ( 4)Cl 8 1.99999 -7.21435 38. CR ( 5)Cl 8 1.99996 -7.21721 39. LP ( 1)Br 2 1.96948 -0.63768 56(v),73(v),118(v),122(v) 67(g),64(g),55(v),72(v) 117(g),121(g) 40. LP ( 2)Br 2 1.92979 -0.38585 119(v),120(v),123(v),124(v) 41. LP ( 1)Br 3 1.96948 -0.63768 56(v),73(v),117(v),121(v) 71(g),68(g),55(v),72(v) 118(g),122(g) 42. LP ( 2)Br 3 1.92979 -0.38585 119(v),120(v),123(v),124(v) 43. LP ( 1)Cl 5 1.98449 -0.89984 74(v),77(v),72(v) 44. LP ( 2)Cl 5 1.93996 -0.33603 124(v),72(v),121(v),122(v) 45. LP ( 3)Cl 5 1.93744 -0.33211 121(v),122(v),73(v),75(v) 46. LP ( 1)Cl 6 1.98449 -0.89984 74(v),77(v),72(v) 47. LP ( 2)Cl 6 1.93996 -0.33603 123(v),72(v),121(v),122(v) 48. LP ( 3)Cl 6 1.93744 -0.33211 121(v),122(v),73(v),75(v) 49. LP ( 1)Cl 7 1.98449 -0.89984 57(v),60(v),55(v) 50. LP ( 2)Cl 7 1.93996 -0.33603 120(v),55(v),117(v),118(v) 51. LP ( 3)Cl 7 1.93744 -0.33211 117(v),118(v),56(v),58(v) 52. LP ( 1)Cl 8 1.98449 -0.89984 57(v),60(v),55(v) 53. LP ( 2)Cl 8 1.93996 -0.33603 119(v),55(v),117(v),118(v) 54. LP ( 3)Cl 8 1.93744 -0.33211 117(v),118(v),56(v),58(v) 55. RY*( 1)Al 1 0.02510 0.34041 56. RY*( 2)Al 1 0.02417 0.32179 57. RY*( 3)Al 1 0.01894 0.38754 58. RY*( 4)Al 1 0.00694 0.39182 59. RY*( 5)Al 1 0.00493 0.36563 60. RY*( 6)Al 1 0.00408 0.22807 61. RY*( 7)Al 1 0.00363 0.30439 62. RY*( 8)Al 1 0.00306 0.30214 63. RY*( 9)Al 1 0.00097 0.25597 64. RY*( 1)Br 2 0.00012 7.46447 65. RY*( 2)Br 2 0.00008 0.63752 66. RY*( 3)Br 2 0.00005 0.52810 67. RY*( 4)Br 2 0.00003 12.37513 68. RY*( 1)Br 3 0.00012 7.46447 69. RY*( 2)Br 3 0.00008 0.63752 70. RY*( 3)Br 3 0.00005 0.52810 71. RY*( 4)Br 3 0.00003 12.37513 72. RY*( 1)Al 4 0.02510 0.34041 73. RY*( 2)Al 4 0.02417 0.32179 74. RY*( 3)Al 4 0.01894 0.38754 75. RY*( 4)Al 4 0.00694 0.39182 76. RY*( 5)Al 4 0.00493 0.36563 77. RY*( 6)Al 4 0.00408 0.22807 78. RY*( 7)Al 4 0.00363 0.30439 79. RY*( 8)Al 4 0.00306 0.30214 80. RY*( 9)Al 4 0.00097 0.25597 81. RY*( 1)Cl 5 0.00032 0.81187 82. RY*( 2)Cl 5 0.00013 0.79917 83. RY*( 3)Cl 5 0.00009 0.83315 84. RY*( 4)Cl 5 0.00010 0.63237 85. RY*( 5)Cl 5 0.00007 0.56492 86. RY*( 6)Cl 5 0.00004 0.73438 87. RY*( 7)Cl 5 0.00001 0.85990 88. RY*( 8)Cl 5 0.00001 0.67926 89. RY*( 9)Cl 5 0.00000 0.85733 90. RY*( 1)Cl 6 0.00032 0.81187 91. RY*( 2)Cl 6 0.00013 0.79917 92. RY*( 3)Cl 6 0.00009 0.83315 93. RY*( 4)Cl 6 0.00010 0.63237 94. RY*( 5)Cl 6 0.00007 0.56492 95. RY*( 6)Cl 6 0.00004 0.73438 96. RY*( 7)Cl 6 0.00001 0.85990 97. RY*( 8)Cl 6 0.00001 0.67926 98. RY*( 9)Cl 6 0.00000 0.85733 99. RY*( 1)Cl 7 0.00032 0.81187 100. RY*( 2)Cl 7 0.00013 0.79917 101. RY*( 3)Cl 7 0.00009 0.83315 102. RY*( 4)Cl 7 0.00010 0.63237 103. RY*( 5)Cl 7 0.00007 0.56492 104. RY*( 6)Cl 7 0.00004 0.73438 105. RY*( 7)Cl 7 0.00001 0.85990 106. RY*( 8)Cl 7 0.00001 0.67926 107. RY*( 9)Cl 7 0.00000 0.85733 108. RY*( 1)Cl 8 0.00032 0.81187 109. RY*( 2)Cl 8 0.00013 0.79917 110. RY*( 3)Cl 8 0.00009 0.83315 111. RY*( 4)Cl 8 0.00010 0.63237 112. RY*( 5)Cl 8 0.00007 0.56492 113. RY*( 6)Cl 8 0.00004 0.73438 114. RY*( 7)Cl 8 0.00001 0.85990 115. RY*( 8)Cl 8 0.00001 0.67926 116. RY*( 9)Cl 8 0.00000 0.85733 117. BD*( 1)Al 1 -Br 2 0.12720 0.02257 118(g),121(g),122(v),119(g) 120(g),64(g),67(g),56(g) 61(g),62(g),55(g) 118. BD*( 1)Al 1 -Br 3 0.12720 0.02257 117(g),122(g),121(v),119(g) 120(g),68(g),71(g),56(g) 61(g),62(g),55(g) 119. BD*( 1)Al 1 -Cl 7 0.09024 0.05929 120. BD*( 1)Al 1 -Cl 8 0.09024 0.05929 121. BD*( 1)Br 2 -Al 4 0.12720 0.02257 122(g),117(g),118(v),123(g) 124(g),64(g),67(g),73(g) 78(g),79(g),72(g) 122. BD*( 1)Br 3 -Al 4 0.12720 0.02257 121(g),118(g),117(v),123(g) 124(g),68(g),71(g),73(g) 78(g),79(g),72(g) 123. BD*( 1)Al 4 -Cl 5 0.09024 0.05929 124. BD*( 1)Al 4 -Cl 6 0.09024 0.05929 ------------------------------- Total Lewis 162.94297 ( 99.3555%) Valence non-Lewis 0.86975 ( 0.5303%) Rydberg non-Lewis 0.18728 ( 0.1142%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 683 LenP2D= 3998. 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 -0.068986516 0.000000000 0.000000000 2 35 0.000000000 0.013945766 0.000000000 3 35 0.000000000 -0.013945766 0.000000000 4 13 0.068986516 0.000000000 0.000000000 5 17 -0.019301475 0.000000000 -0.020677172 6 17 -0.019301475 0.000000000 0.020677172 7 17 0.019301475 0.000000000 -0.020677172 8 17 0.019301475 0.000000000 0.020677172 ------------------------------------------------------------------- Cartesian Forces: Max 0.068986516 RMS 0.023369868 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027955564 RMS 0.012395526 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 -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00607 0.07715 0.09221 0.09221 0.10237 Eigenvalues --- 0.10886 0.14080 0.14834 0.16417 0.16417 Eigenvalues --- 0.16417 0.16417 0.16500 0.18503 0.18503 Eigenvalues --- 0.18503 0.18503 0.25000 RFO step: Lambda=-2.79622641D-02 EMin= 6.06518328D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.771 Iteration 1 RMS(Cart)= 0.03578133 RMS(Int)= 0.00081601 Iteration 2 RMS(Cart)= 0.00142071 RMS(Int)= 0.00023381 Iteration 3 RMS(Cart)= 0.00000058 RMS(Int)= 0.00023381 ClnCor: largest displacement from symmetrization is 1.06D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.48307 0.01508 0.00000 0.09673 0.09673 4.57980 R2 4.48307 0.01508 0.00000 0.09673 0.09673 4.57980 R3 4.17632 -0.02796 0.00000 -0.10120 -0.10120 4.07512 R4 4.17632 -0.02796 0.00000 -0.10120 -0.10120 4.07512 R5 4.48307 0.01508 0.00000 0.09673 0.09673 4.57980 R6 4.48307 0.01508 0.00000 0.09673 0.09673 4.57980 R7 4.17632 -0.02796 0.00000 -0.10120 -0.10120 4.07512 R8 4.17632 -0.02796 0.00000 -0.10120 -0.10120 4.07512 A1 1.75402 -0.01374 0.00000 -0.04457 -0.04481 1.70921 A2 1.93908 0.00083 0.00000 -0.00166 -0.00206 1.93702 A3 1.93908 0.00083 0.00000 -0.00166 -0.00206 1.93702 A4 1.93908 0.00083 0.00000 -0.00166 -0.00206 1.93702 A5 1.93908 0.00083 0.00000 -0.00166 -0.00206 1.93702 A6 1.94555 0.00831 0.00000 0.04236 0.04221 1.98776 A7 1.38757 0.01374 0.00000 0.04457 0.04481 1.43238 A8 1.38757 0.01374 0.00000 0.04457 0.04481 1.43238 A9 1.75402 -0.01374 0.00000 -0.04457 -0.04481 1.70921 A10 1.93908 0.00083 0.00000 -0.00166 -0.00206 1.93702 A11 1.93908 0.00083 0.00000 -0.00166 -0.00206 1.93702 A12 1.93908 0.00083 0.00000 -0.00166 -0.00206 1.93702 A13 1.93908 0.00083 0.00000 -0.00166 -0.00206 1.93702 A14 1.94555 0.00831 0.00000 0.04236 0.04221 1.98776 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.05327 -0.00602 0.00000 -0.02633 -0.02614 2.02713 D3 -2.05327 0.00602 0.00000 0.02633 0.02614 -2.02713 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.05327 0.00602 0.00000 0.02633 0.02614 -2.02713 D6 2.05327 -0.00602 0.00000 -0.02633 -0.02614 2.02713 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.05327 0.00602 0.00000 0.02633 0.02614 -2.02713 D9 2.05327 -0.00602 0.00000 -0.02633 -0.02614 2.02713 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.05327 -0.00602 0.00000 -0.02633 -0.02614 2.02713 D12 -2.05327 0.00602 0.00000 0.02633 0.02614 -2.02713 Item Value Threshold Converged? Maximum Force 0.027956 0.000450 NO RMS Force 0.012396 0.000300 NO Maximum Displacement 0.139997 0.001800 NO RMS Displacement 0.036389 0.001200 NO Predicted change in Energy=-1.457344D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.591082 0.000000 0.000000 2 35 0 0.000000 1.828097 0.000000 3 35 0 0.000000 -1.828097 0.000000 4 13 0 1.591082 0.000000 0.000000 5 17 0 2.767310 0.000000 1.807433 6 17 0 2.767310 0.000000 -1.807433 7 17 0 -2.767310 0.000000 1.807433 8 17 0 -2.767310 0.000000 -1.807433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Br 2.423526 0.000000 3 Br 2.423526 3.656193 0.000000 4 Al 3.182163 2.423526 2.423526 0.000000 5 Cl 4.718304 3.777136 3.777136 2.156462 0.000000 6 Cl 4.718304 3.777136 3.777136 2.156462 3.614867 7 Cl 2.156462 3.777136 3.777136 4.718304 5.534620 8 Cl 2.156462 3.777136 3.777136 4.718304 6.610544 6 7 8 6 Cl 0.000000 7 Cl 6.610544 0.000000 8 Cl 5.534620 3.614867 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2'(Br.Br),SG'(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.591082 0.000000 0.000000 2 35 0 0.000000 1.828097 0.000000 3 35 0 0.000000 -1.828097 0.000000 4 13 0 1.591082 0.000000 0.000000 5 17 0 2.767310 0.000000 1.807433 6 17 0 2.767310 0.000000 -1.807433 7 17 0 -2.767310 0.000000 1.807433 8 17 0 -2.767310 0.000000 -1.807433 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5133735 0.3035813 0.2912416 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 11 symmetry adapted cartesian basis functions of B1G symmetry. There are 18 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 20 symmetry adapted cartesian basis functions of B1U symmetry. There are 13 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 11 symmetry adapted basis functions of B1G symmetry. There are 17 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 19 symmetry adapted basis functions of B1U symmetry. There are 13 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 750.2667024291 Hartrees. Warning! Br atom 2 may be hypervalent but has no d functions. Warning! Br atom 3 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 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. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 683 LenP2D= 3988. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.27D-03 NBF= 26 11 17 8 6 19 13 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 11 17 8 6 19 13 24 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mg4417\Documents\Year 2 Labs\Term 3 Inorganic\Project\Pseudo_Br_only\Br Bridge\br_bridge_opt_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 (B2G) (B3U) (AG) (B1U) (B3U) (AG) (B2G) (B3U) (AG) (B1U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (B3G) (AU) (B3U) (B1U) (AG) (B2G) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B2G) (B1U) (AG) (B2U) (B3U) (AG) (B1U) (B2G) (AG) (B3U) (B1G) (B1U) (B2U) (AG) (B3U) (B3G) (B2G) (B1U) (AG) (B2U) (B3U) (B1G) (AU) (B3G) (B2G) (B1U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) 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 symmetry-blocked form, NReq=33987380. 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) = -2352.39621802 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0098 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 683 LenP2D= 3988. 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 -0.040515459 0.000000000 0.000000000 2 35 0.000000000 0.003921457 0.000000000 3 35 0.000000000 -0.003921457 0.000000000 4 13 0.040515459 0.000000000 0.000000000 5 17 -0.012121139 0.000000000 -0.011861351 6 17 -0.012121139 0.000000000 0.011861351 7 17 0.012121139 0.000000000 -0.011861351 8 17 0.012121139 0.000000000 0.011861351 ------------------------------------------------------------------- Cartesian Forces: Max 0.040515459 RMS 0.013638510 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016552959 RMS 0.007503305 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.71D-02 DEPred=-1.46D-02 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 3.09D-01 DXNew= 5.0454D-01 9.2701D-01 Trust test= 1.17D+00 RLast= 3.09D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00607 0.08337 0.08719 0.09221 0.10284 Eigenvalues --- 0.10727 0.11373 0.14801 0.15754 0.15754 Eigenvalues --- 0.15754 0.15754 0.16732 0.17021 0.18503 Eigenvalues --- 0.18503 0.18503 0.24510 RFO step: Lambda=-2.06720739D-03 EMin= 6.06518328D-03 Quartic linear search produced a step of 1.38153. Iteration 1 RMS(Cart)= 0.05500105 RMS(Int)= 0.00321131 Iteration 2 RMS(Cart)= 0.00419579 RMS(Int)= 0.00141881 Iteration 3 RMS(Cart)= 0.00000470 RMS(Int)= 0.00141880 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00141880 ClnCor: largest displacement from symmetrization is 1.25D-10 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.57980 0.00682 0.13363 -0.04060 0.09303 4.67283 R2 4.57980 0.00682 0.13363 -0.04060 0.09303 4.67283 R3 4.07512 -0.01655 -0.13981 -0.01407 -0.15388 3.92124 R4 4.07512 -0.01655 -0.13981 -0.01407 -0.15388 3.92124 R5 4.57980 0.00682 0.13363 -0.04060 0.09303 4.67283 R6 4.57980 0.00682 0.13363 -0.04060 0.09303 4.67283 R7 4.07512 -0.01655 -0.13981 -0.01407 -0.15388 3.92124 R8 4.07512 -0.01655 -0.13981 -0.01407 -0.15388 3.92124 A1 1.70921 -0.00949 -0.06190 -0.02328 -0.08657 1.62265 A2 1.93702 0.00003 -0.00285 -0.00664 -0.01185 1.92517 A3 1.93702 0.00003 -0.00285 -0.00664 -0.01185 1.92517 A4 1.93702 0.00003 -0.00285 -0.00664 -0.01185 1.92517 A5 1.93702 0.00003 -0.00285 -0.00664 -0.01185 1.92517 A6 1.98776 0.00700 0.05831 0.03993 0.09747 2.08523 A7 1.43238 0.00949 0.06190 0.02328 0.08657 1.51895 A8 1.43238 0.00949 0.06190 0.02328 0.08657 1.51895 A9 1.70921 -0.00949 -0.06190 -0.02328 -0.08657 1.62265 A10 1.93702 0.00003 -0.00285 -0.00664 -0.01185 1.92517 A11 1.93702 0.00003 -0.00285 -0.00664 -0.01185 1.92517 A12 1.93702 0.00003 -0.00285 -0.00664 -0.01185 1.92517 A13 1.93702 0.00003 -0.00285 -0.00664 -0.01185 1.92517 A14 1.98776 0.00700 0.05831 0.03993 0.09747 2.08523 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.02713 -0.00466 -0.03611 -0.02128 -0.05604 1.97109 D3 -2.02713 0.00466 0.03611 0.02128 0.05604 -1.97109 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.02713 0.00466 0.03611 0.02128 0.05604 -1.97109 D6 2.02713 -0.00466 -0.03611 -0.02128 -0.05604 1.97109 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.02713 0.00466 0.03611 0.02128 0.05604 -1.97109 D9 2.02713 -0.00466 -0.03611 -0.02128 -0.05604 1.97109 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.02713 -0.00466 -0.03611 -0.02128 -0.05604 1.97109 D12 -2.02713 0.00466 0.03611 0.02128 0.05604 -1.97109 Item Value Threshold Converged? Maximum Force 0.016553 0.000450 NO RMS Force 0.007503 0.000300 NO Maximum Displacement 0.210717 0.001800 NO RMS Displacement 0.055814 0.001200 NO Predicted change in Energy=-9.882178D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.702589 0.000000 0.000000 2 35 0 0.000000 1.793240 0.000000 3 35 0 0.000000 -1.793240 0.000000 4 13 0 1.702589 0.000000 0.000000 5 17 0 2.748331 0.000000 1.792256 6 17 0 2.748331 0.000000 -1.792256 7 17 0 -2.748331 0.000000 1.792256 8 17 0 -2.748331 0.000000 -1.792256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Br 2.472755 0.000000 3 Br 2.472755 3.586479 0.000000 4 Al 3.405177 2.472755 2.472755 0.000000 5 Cl 4.798215 3.739146 3.739146 2.075033 0.000000 6 Cl 4.798215 3.739146 3.739146 2.075033 3.584513 7 Cl 2.075033 3.739146 3.739146 4.798215 5.496662 8 Cl 2.075033 3.739146 3.739146 4.798215 6.562166 6 7 8 6 Cl 0.000000 7 Cl 6.562166 0.000000 8 Cl 5.496662 3.584513 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2'(Br.Br),SG'(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.702589 0.000000 0.000000 2 35 0 0.000000 1.793240 0.000000 3 35 0 0.000000 -1.793240 0.000000 4 13 0 1.702589 0.000000 0.000000 5 17 0 2.748331 0.000000 1.792256 6 17 0 2.748331 0.000000 -1.792256 7 17 0 -2.748331 0.000000 1.792256 8 17 0 -2.748331 0.000000 -1.792256 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5281628 0.3040316 0.2937380 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 11 symmetry adapted cartesian basis functions of B1G symmetry. There are 18 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 20 symmetry adapted cartesian basis functions of B1U symmetry. There are 13 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 11 symmetry adapted basis functions of B1G symmetry. There are 17 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 19 symmetry adapted basis functions of B1U symmetry. There are 13 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 756.6375558353 Hartrees. Warning! Br atom 2 may be hypervalent but has no d functions. Warning! Br atom 3 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 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. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3996. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.30D-03 NBF= 26 11 17 8 6 19 13 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 11 17 8 6 19 13 24 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mg4417\Documents\Year 2 Labs\Term 3 Inorganic\Project\Pseudo_Br_only\Br Bridge\br_bridge_opt_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 (B2G) (B3U) (AG) (B1U) (AG) (B3U) (B2G) (B3U) (AG) (B1U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (B3G) (AU) (B3U) (B1U) (AG) (B2G) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B2G) (B1U) (AG) (B2U) (B3U) (AG) (B1U) (B2G) (AG) (B3U) (B1G) (AG) (B1U) (B2U) (B3U) (B2G) (B3G) (B1U) (AG) (B2U) (B3U) (B1G) (AU) (B3G) (B2G) (B1U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) 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 symmetry-blocked form, NReq=33987380. 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) = -2352.40540104 A.U. after 11 cycles NFock= 11 Conv=0.24D-08 -V/T= 2.0096 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3996. 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 0.000804176 0.000000000 0.000000000 2 35 0.000000000 0.001298337 0.000000000 3 35 0.000000000 -0.001298337 0.000000000 4 13 -0.000804176 0.000000000 0.000000000 5 17 0.002457778 0.000000000 0.006784711 6 17 0.002457778 0.000000000 -0.006784711 7 17 -0.002457778 0.000000000 0.006784711 8 17 -0.002457778 0.000000000 -0.006784711 ------------------------------------------------------------------- Cartesian Forces: Max 0.006784711 RMS 0.002978791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007098753 RMS 0.002770148 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -9.18D-03 DEPred=-9.88D-03 R= 9.29D-01 TightC=F SS= 1.41D+00 RLast= 4.52D-01 DXNew= 8.4853D-01 1.3568D+00 Trust test= 9.29D-01 RLast= 4.52D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00607 0.07708 0.09221 0.09673 0.10424 Eigenvalues --- 0.10499 0.12261 0.14431 0.14431 0.14431 Eigenvalues --- 0.14431 0.16208 0.17322 0.18503 0.18503 Eigenvalues --- 0.18503 0.20773 0.24421 RFO step: Lambda=-1.20370888D-03 EMin= 6.06518328D-03 Quartic linear search produced a step of -0.07827. Iteration 1 RMS(Cart)= 0.01896683 RMS(Int)= 0.00009553 Iteration 2 RMS(Cart)= 0.00008598 RMS(Int)= 0.00005859 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005859 ClnCor: largest displacement from symmetrization is 3.88D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.67283 0.00189 -0.00728 0.03044 0.02316 4.69599 R2 4.67283 0.00189 -0.00728 0.03044 0.02316 4.69599 R3 3.92124 0.00710 0.01204 0.01868 0.03073 3.95197 R4 3.92124 0.00710 0.01204 0.01868 0.03073 3.95197 R5 4.67283 0.00189 -0.00728 0.03044 0.02316 4.69599 R6 4.67283 0.00189 -0.00728 0.03044 0.02316 4.69599 R7 3.92124 0.00710 0.01204 0.01868 0.03073 3.95197 R8 3.92124 0.00710 0.01204 0.01868 0.03073 3.95197 A1 1.62265 -0.00211 0.00678 -0.01886 -0.01203 1.61062 A2 1.92517 -0.00035 0.00093 -0.00410 -0.00308 1.92209 A3 1.92517 -0.00035 0.00093 -0.00410 -0.00308 1.92209 A4 1.92517 -0.00035 0.00093 -0.00410 -0.00308 1.92209 A5 1.92517 -0.00035 0.00093 -0.00410 -0.00308 1.92209 A6 2.08523 0.00241 -0.00763 0.02453 0.01693 2.10216 A7 1.51895 0.00211 -0.00678 0.01886 0.01203 1.53097 A8 1.51895 0.00211 -0.00678 0.01886 0.01203 1.53097 A9 1.62265 -0.00211 0.00678 -0.01886 -0.01203 1.61062 A10 1.92517 -0.00035 0.00093 -0.00410 -0.00308 1.92209 A11 1.92517 -0.00035 0.00093 -0.00410 -0.00308 1.92209 A12 1.92517 -0.00035 0.00093 -0.00410 -0.00308 1.92209 A13 1.92517 -0.00035 0.00093 -0.00410 -0.00308 1.92209 A14 2.08523 0.00241 -0.00763 0.02453 0.01693 2.10216 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.97109 -0.00135 0.00439 -0.01332 -0.00900 1.96209 D3 -1.97109 0.00135 -0.00439 0.01332 0.00900 -1.96209 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.97109 0.00135 -0.00439 0.01332 0.00900 -1.96209 D6 1.97109 -0.00135 0.00439 -0.01332 -0.00900 1.96209 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -1.97109 0.00135 -0.00439 0.01332 0.00900 -1.96209 D9 1.97109 -0.00135 0.00439 -0.01332 -0.00900 1.96209 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.97109 -0.00135 0.00439 -0.01332 -0.00900 1.96209 D12 -1.97109 0.00135 -0.00439 0.01332 0.00900 -1.96209 Item Value Threshold Converged? Maximum Force 0.007099 0.000450 NO RMS Force 0.002770 0.000300 NO Maximum Displacement 0.043277 0.001800 NO RMS Displacement 0.018979 0.001200 NO Predicted change in Energy=-6.726694D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.721835 0.000000 0.000000 2 35 0 0.000000 1.791806 0.000000 3 35 0 0.000000 -1.791806 0.000000 4 13 0 1.721835 0.000000 0.000000 5 17 0 2.760443 0.000000 1.815158 6 17 0 2.760443 0.000000 -1.815158 7 17 0 -2.760443 0.000000 1.815158 8 17 0 -2.760443 0.000000 -1.815158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Br 2.485012 0.000000 3 Br 2.485012 3.583612 0.000000 4 Al 3.443669 2.485012 2.485012 0.000000 5 Cl 4.835867 3.758379 3.758379 2.091292 0.000000 6 Cl 4.835867 3.758379 3.758379 2.091292 3.630315 7 Cl 2.091292 3.758379 3.758379 4.835867 5.520885 8 Cl 2.091292 3.758379 3.758379 4.835867 6.607523 6 7 8 6 Cl 0.000000 7 Cl 6.607523 0.000000 8 Cl 5.520885 3.630315 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2'(Br.Br),SG'(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.721835 0.000000 0.000000 2 35 0 0.000000 1.791806 0.000000 3 35 0 0.000000 -1.791806 0.000000 4 13 0 1.721835 0.000000 0.000000 5 17 0 2.760443 0.000000 1.815158 6 17 0 2.760443 0.000000 -1.815158 7 17 0 -2.760443 0.000000 1.815158 8 17 0 -2.760443 0.000000 -1.815158 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5222980 0.2996254 0.2916904 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 11 symmetry adapted cartesian basis functions of B1G symmetry. There are 18 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 20 symmetry adapted cartesian basis functions of B1U symmetry. There are 13 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 11 symmetry adapted basis functions of B1G symmetry. There are 17 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 19 symmetry adapted basis functions of B1U symmetry. There are 13 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 751.1235977965 Hartrees. Warning! Br atom 2 may be hypervalent but has no d functions. Warning! Br atom 3 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 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. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3990. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.68D-03 NBF= 26 11 17 8 6 19 13 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 11 17 8 6 19 13 24 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mg4417\Documents\Year 2 Labs\Term 3 Inorganic\Project\Pseudo_Br_only\Br Bridge\br_bridge_opt_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 (B2G) (B3U) (AG) (B1U) (AG) (B3U) (B2G) (B3U) (AG) (B1U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (B3G) (AU) (B3U) (AG) (B1U) (B2G) (AG) (B3U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (AG) (B3U) (AG) (B1U) (B2G) (B2U) (B3U) (AG) (B1G) (AG) (B1U) (B2G) (B3U) (B2U) (B3G) (B1U) (AG) (B2U) (B3U) (AU) (B1G) (B2G) (B3G) (B1U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) 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 symmetry-blocked form, NReq=33987380. 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) = -2352.40620981 A.U. after 10 cycles NFock= 10 Conv=0.32D-08 -V/T= 2.0097 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3990. 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 -0.001361219 0.000000000 0.000000000 2 35 0.000000000 -0.000222519 0.000000000 3 35 0.000000000 0.000222519 0.000000000 4 13 0.001361219 0.000000000 0.000000000 5 17 -0.000150731 0.000000000 0.001190521 6 17 -0.000150731 0.000000000 -0.001190521 7 17 0.000150731 0.000000000 0.001190521 8 17 0.000150731 0.000000000 -0.001190521 ------------------------------------------------------------------- Cartesian Forces: Max 0.001361219 RMS 0.000631305 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001357723 RMS 0.000681299 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -8.09D-04 DEPred=-6.73D-04 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 8.83D-02 DXNew= 1.4270D+00 2.6491D-01 Trust test= 1.20D+00 RLast= 8.83D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00607 0.06151 0.09221 0.09880 0.10440 Eigenvalues --- 0.10466 0.12636 0.14241 0.14241 0.14241 Eigenvalues --- 0.14241 0.16410 0.17418 0.18503 0.18503 Eigenvalues --- 0.18503 0.18920 0.24284 RFO step: Lambda=-9.30092341D-05 EMin= 6.06518328D-03 Quartic linear search produced a step of 0.29366. Iteration 1 RMS(Cart)= 0.00998844 RMS(Int)= 0.00007158 Iteration 2 RMS(Cart)= 0.00005706 RMS(Int)= 0.00003689 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003689 ClnCor: largest displacement from symmetrization is 2.55D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.69599 0.00029 0.00680 0.00393 0.01073 4.70672 R2 4.69599 0.00029 0.00680 0.00393 0.01073 4.70672 R3 3.95197 0.00096 0.00902 -0.00506 0.00396 3.95593 R4 3.95197 0.00096 0.00902 -0.00506 0.00396 3.95593 R5 4.69599 0.00029 0.00680 0.00393 0.01073 4.70672 R6 4.69599 0.00029 0.00680 0.00393 0.01073 4.70672 R7 3.95197 0.00096 0.00902 -0.00506 0.00396 3.95593 R8 3.95197 0.00096 0.00902 -0.00506 0.00396 3.95593 A1 1.61062 -0.00093 -0.00353 -0.00796 -0.01153 1.59909 A2 1.92209 -0.00026 -0.00090 -0.00250 -0.00346 1.91863 A3 1.92209 -0.00026 -0.00090 -0.00250 -0.00346 1.91863 A4 1.92209 -0.00026 -0.00090 -0.00250 -0.00346 1.91863 A5 1.92209 -0.00026 -0.00090 -0.00250 -0.00346 1.91863 A6 2.10216 0.00136 0.00497 0.01255 0.01752 2.11968 A7 1.53097 0.00093 0.00353 0.00796 0.01153 1.54250 A8 1.53097 0.00093 0.00353 0.00796 0.01153 1.54250 A9 1.61062 -0.00093 -0.00353 -0.00796 -0.01153 1.59909 A10 1.92209 -0.00026 -0.00090 -0.00250 -0.00346 1.91863 A11 1.92209 -0.00026 -0.00090 -0.00250 -0.00346 1.91863 A12 1.92209 -0.00026 -0.00090 -0.00250 -0.00346 1.91863 A13 1.92209 -0.00026 -0.00090 -0.00250 -0.00346 1.91863 A14 2.10216 0.00136 0.00497 0.01255 0.01752 2.11968 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.96209 -0.00071 -0.00264 -0.00648 -0.00908 1.95301 D3 -1.96209 0.00071 0.00264 0.00648 0.00908 -1.95301 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.96209 0.00071 0.00264 0.00648 0.00908 -1.95301 D6 1.96209 -0.00071 -0.00264 -0.00648 -0.00908 1.95301 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -1.96209 0.00071 0.00264 0.00648 0.00908 -1.95301 D9 1.96209 -0.00071 -0.00264 -0.00648 -0.00908 1.95301 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.96209 -0.00071 -0.00264 -0.00648 -0.00908 1.95301 D12 -1.96209 0.00071 0.00264 0.00648 0.00908 -1.95301 Item Value Threshold Converged? Maximum Force 0.001358 0.000450 NO RMS Force 0.000681 0.000300 NO Maximum Displacement 0.026945 0.001800 NO RMS Displacement 0.009984 0.001200 NO Predicted change in Energy=-8.555500D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.736093 0.000000 0.000000 2 35 0 0.000000 1.785921 0.000000 3 35 0 0.000000 -1.785921 0.000000 4 13 0 1.736093 0.000000 0.000000 5 17 0 2.759787 0.000000 1.826013 6 17 0 2.759787 0.000000 -1.826013 7 17 0 -2.759787 0.000000 1.826013 8 17 0 -2.759787 0.000000 -1.826013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Br 2.490689 0.000000 3 Br 2.490689 3.571841 0.000000 4 Al 3.472186 2.490689 2.490689 0.000000 5 Cl 4.852552 3.760354 3.760354 2.093388 0.000000 6 Cl 4.852552 3.760354 3.760354 2.093388 3.652027 7 Cl 2.093388 3.760354 3.760354 4.852552 5.519573 8 Cl 2.093388 3.760354 3.760354 4.852552 6.618383 6 7 8 6 Cl 0.000000 7 Cl 6.618383 0.000000 8 Cl 5.519573 3.652027 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Omega: Change in point group or standard orientation. Old FWG=D02H [C2(Al1.Al1),C2'(Br1.Br1),SG'(Cl4)] New FWG=D02H [C2(Al1.Al1),C2"(Br1.Br1),SG"(Cl4)] Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.736093 0.000000 0.000000 2 35 0 0.000000 0.000000 -1.785921 3 35 0 0.000000 0.000000 1.785921 4 13 0 1.736093 0.000000 0.000000 5 17 0 2.759787 1.826013 0.000000 6 17 0 2.759787 -1.826013 0.000000 7 17 0 -2.759787 1.826013 0.000000 8 17 0 -2.759787 -1.826013 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5211102 0.2982668 0.2918874 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 749.5668590120 Hartrees. Warning! Br atom 2 may be hypervalent but has no d functions. Warning! Br atom 3 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 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. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.87D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mg4417\Documents\Year 2 Labs\Term 3 Inorganic\Project\Pseudo_Br_only\Br Bridge\br_bridge_opt_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707107 0.707107 0.000000 0.000000 Ang= 90.00 deg. Initial guess orbital symmetries: Occupied (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (B2U) (AG) (B1G) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) 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 symmetry-blocked form, NReq=33987380. 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) = -2352.40630241 A.U. after 10 cycles NFock= 10 Conv=0.38D-08 -V/T= 2.0097 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. 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 0.000077501 0.000000000 0.000000000 2 35 0.000000000 -0.000175716 0.000000000 3 35 0.000000000 0.000175716 0.000000000 4 13 -0.000077501 0.000000000 0.000000000 5 17 -0.000153514 0.000000000 0.000097594 6 17 -0.000153514 0.000000000 -0.000097594 7 17 0.000153514 0.000000000 0.000097594 8 17 0.000153514 0.000000000 -0.000097594 ------------------------------------------------------------------- Cartesian Forces: Max 0.000175716 RMS 0.000092675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000348549 RMS 0.000151032 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -9.26D-05 DEPred=-8.56D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 4.92D-02 DXNew= 1.4270D+00 1.4772D-01 Trust test= 1.08D+00 RLast= 4.92D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00607 0.06020 0.09221 0.10085 0.10440 Eigenvalues --- 0.10461 0.12064 0.14057 0.14057 0.14057 Eigenvalues --- 0.14057 0.16607 0.17515 0.17655 0.18503 Eigenvalues --- 0.18503 0.18503 0.25205 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.88345196D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.05037 -0.05037 Iteration 1 RMS(Cart)= 0.00206088 RMS(Int)= 0.00000191 Iteration 2 RMS(Cart)= 0.00000105 RMS(Int)= 0.00000157 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000157 ClnCor: largest displacement from symmetrization is 1.35D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70672 -0.00020 0.00054 -0.00190 -0.00135 4.70537 R2 4.70672 -0.00020 0.00054 -0.00190 -0.00135 4.70537 R3 3.95593 0.00001 0.00020 -0.00003 0.00017 3.95610 R4 3.95593 0.00001 0.00020 -0.00003 0.00017 3.95610 R5 4.70672 -0.00020 0.00054 -0.00190 -0.00135 4.70537 R6 4.70672 -0.00020 0.00054 -0.00190 -0.00135 4.70537 R7 3.95593 0.00001 0.00020 -0.00003 0.00017 3.95610 R8 3.95593 0.00001 0.00020 -0.00003 0.00017 3.95610 A1 1.59909 0.00017 -0.00058 0.00065 0.00006 1.59915 A2 1.91863 -0.00014 -0.00017 -0.00065 -0.00083 1.91780 A3 1.91863 -0.00014 -0.00017 -0.00065 -0.00083 1.91780 A4 1.91863 -0.00014 -0.00017 -0.00065 -0.00083 1.91780 A5 1.91863 -0.00014 -0.00017 -0.00065 -0.00083 1.91780 A6 2.11968 0.00035 0.00088 0.00165 0.00253 2.12221 A7 1.54250 -0.00017 0.00058 -0.00065 -0.00006 1.54244 A8 1.54250 -0.00017 0.00058 -0.00065 -0.00006 1.54244 A9 1.59909 0.00017 -0.00058 0.00065 0.00006 1.59915 A10 1.91863 -0.00014 -0.00017 -0.00065 -0.00083 1.91780 A11 1.91863 -0.00014 -0.00017 -0.00065 -0.00083 1.91780 A12 1.91863 -0.00014 -0.00017 -0.00065 -0.00083 1.91780 A13 1.91863 -0.00014 -0.00017 -0.00065 -0.00083 1.91780 A14 2.11968 0.00035 0.00088 0.00165 0.00253 2.12221 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.95301 -0.00011 -0.00046 -0.00056 -0.00102 1.95200 D3 -1.95301 0.00011 0.00046 0.00056 0.00102 -1.95200 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.95301 0.00011 0.00046 0.00056 0.00102 -1.95200 D6 1.95301 -0.00011 -0.00046 -0.00056 -0.00102 1.95200 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -1.95301 0.00011 0.00046 0.00056 0.00102 -1.95200 D9 1.95301 -0.00011 -0.00046 -0.00056 -0.00102 1.95200 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.95301 -0.00011 -0.00046 -0.00056 -0.00102 1.95200 D12 -1.95301 0.00011 0.00046 0.00056 0.00102 -1.95200 Item Value Threshold Converged? Maximum Force 0.000349 0.000450 YES RMS Force 0.000151 0.000300 YES Maximum Displacement 0.005333 0.001800 NO RMS Displacement 0.002061 0.001200 NO Predicted change in Energy=-2.376458D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.735537 0.000000 0.000000 2 35 0 0.000000 1.785461 0.000000 3 35 0 0.000000 -1.785461 0.000000 4 13 0 1.735537 0.000000 0.000000 5 17 0 2.756965 0.000000 1.827387 6 17 0 2.756965 0.000000 -1.827387 7 17 0 -2.756965 0.000000 1.827387 8 17 0 -2.756965 0.000000 -1.827387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Br 2.489972 0.000000 3 Br 2.489972 3.570923 0.000000 4 Al 3.471074 2.489972 2.489972 0.000000 5 Cl 4.849940 3.758732 3.758732 2.093480 0.000000 6 Cl 4.849940 3.758732 3.758732 2.093480 3.654774 7 Cl 2.093480 3.758732 3.758732 4.849940 5.513929 8 Cl 2.093480 3.758732 3.758732 4.849940 6.615194 6 7 8 6 Cl 0.000000 7 Cl 6.615194 0.000000 8 Cl 5.513929 3.654774 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.735537 0.000000 0.000000 2 35 0 0.000000 0.000000 -1.785461 3 35 0 0.000000 0.000000 1.785461 4 13 0 1.735537 0.000000 0.000000 5 17 0 2.756965 1.827387 0.000000 6 17 0 2.756965 -1.827387 0.000000 7 17 0 -2.756965 1.827387 0.000000 8 17 0 -2.756965 -1.827387 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5208722 0.2985451 0.2923163 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 749.7151795105 Hartrees. Warning! Br atom 2 may be hypervalent but has no d functions. Warning! Br atom 3 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 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. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.85D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mg4417\Documents\Year 2 Labs\Term 3 Inorganic\Project\Pseudo_Br_only\Br Bridge\br_bridge_opt_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 (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) Keep R1 ints in memory in symmetry-blocked form, NReq=33987380. 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) = -2352.40630598 A.U. after 7 cycles NFock= 7 Conv=0.34D-08 -V/T= 2.0097 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. 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 0.000051597 0.000000000 0.000000000 2 35 0.000000000 -0.000008097 0.000000000 3 35 0.000000000 0.000008097 0.000000000 4 13 -0.000051597 0.000000000 0.000000000 5 17 -0.000093294 0.000000000 0.000027163 6 17 -0.000093294 0.000000000 -0.000027163 7 17 0.000093294 0.000000000 0.000027163 8 17 0.000093294 0.000000000 -0.000027163 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093294 RMS 0.000042437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000183095 RMS 0.000094669 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -3.58D-06 DEPred=-2.38D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 5.83D-03 DXNew= 1.4270D+00 1.7504D-02 Trust test= 1.50D+00 RLast= 5.83D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00607 0.06159 0.07225 0.09221 0.10096 Eigenvalues --- 0.10442 0.10461 0.14053 0.14053 0.14053 Eigenvalues --- 0.14053 0.16617 0.17110 0.17521 0.18503 Eigenvalues --- 0.18503 0.18503 0.22008 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-9.73761682D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.20266 -1.25501 0.05235 Iteration 1 RMS(Cart)= 0.00283975 RMS(Int)= 0.00000212 Iteration 2 RMS(Cart)= 0.00000114 RMS(Int)= 0.00000180 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000180 ClnCor: largest displacement from symmetrization is 3.91D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70537 -0.00009 -0.00219 0.00054 -0.00165 4.70371 R2 4.70537 -0.00009 -0.00219 0.00054 -0.00165 4.70371 R3 3.95610 -0.00002 0.00000 0.00001 0.00001 3.95612 R4 3.95610 -0.00002 0.00000 0.00001 0.00001 3.95612 R5 4.70537 -0.00009 -0.00219 0.00054 -0.00165 4.70371 R6 4.70537 -0.00009 -0.00219 0.00054 -0.00165 4.70371 R7 3.95610 -0.00002 0.00000 0.00001 0.00001 3.95612 R8 3.95610 -0.00002 0.00000 0.00001 0.00001 3.95612 A1 1.59915 0.00018 0.00068 0.00054 0.00122 1.60038 A2 1.91780 -0.00009 -0.00082 -0.00023 -0.00104 1.91675 A3 1.91780 -0.00009 -0.00082 -0.00023 -0.00104 1.91675 A4 1.91780 -0.00009 -0.00082 -0.00023 -0.00104 1.91675 A5 1.91780 -0.00009 -0.00082 -0.00023 -0.00104 1.91675 A6 2.12221 0.00018 0.00213 0.00039 0.00252 2.12472 A7 1.54244 -0.00018 -0.00068 -0.00054 -0.00122 1.54122 A8 1.54244 -0.00018 -0.00068 -0.00054 -0.00122 1.54122 A9 1.59915 0.00018 0.00068 0.00054 0.00122 1.60038 A10 1.91780 -0.00009 -0.00082 -0.00023 -0.00104 1.91675 A11 1.91780 -0.00009 -0.00082 -0.00023 -0.00104 1.91675 A12 1.91780 -0.00009 -0.00082 -0.00023 -0.00104 1.91675 A13 1.91780 -0.00009 -0.00082 -0.00023 -0.00104 1.91675 A14 2.12221 0.00018 0.00213 0.00039 0.00252 2.12472 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.95200 -0.00004 -0.00075 -0.00007 -0.00081 1.95118 D3 -1.95200 0.00004 0.00075 0.00007 0.00081 -1.95118 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.95200 0.00004 0.00075 0.00007 0.00081 -1.95118 D6 1.95200 -0.00004 -0.00075 -0.00007 -0.00081 1.95118 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -1.95200 0.00004 0.00075 0.00007 0.00081 -1.95118 D9 1.95200 -0.00004 -0.00075 -0.00007 -0.00081 1.95118 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.95200 -0.00004 -0.00075 -0.00007 -0.00081 1.95118 D12 -1.95200 0.00004 0.00075 0.00007 0.00081 -1.95118 Item Value Threshold Converged? Maximum Force 0.000183 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.007557 0.001800 NO RMS Displacement 0.002840 0.001200 NO Predicted change in Energy=-1.638309D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.733834 0.000000 0.000000 2 35 0 0.000000 1.785895 0.000000 3 35 0 0.000000 -1.785895 0.000000 4 13 0 1.733834 0.000000 0.000000 5 17 0 2.752965 0.000000 1.828676 6 17 0 2.752965 0.000000 -1.828676 7 17 0 -2.752965 0.000000 1.828676 8 17 0 -2.752965 0.000000 -1.828676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Br 2.489096 0.000000 3 Br 2.489096 3.571791 0.000000 4 Al 3.467667 2.489096 2.489096 0.000000 5 Cl 4.845144 3.756634 3.756634 2.093486 0.000000 6 Cl 4.845144 3.756634 3.756634 2.093486 3.657352 7 Cl 2.093486 3.756634 3.756634 4.845144 5.505931 8 Cl 2.093486 3.756634 3.756634 4.845144 6.609954 6 7 8 6 Cl 0.000000 7 Cl 6.609954 0.000000 8 Cl 5.505931 3.657352 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.733834 0.000000 0.000000 2 35 0 0.000000 0.000000 -1.785895 3 35 0 0.000000 0.000000 1.785895 4 13 0 1.733834 0.000000 0.000000 5 17 0 2.752965 1.828676 0.000000 6 17 0 2.752965 -1.828676 0.000000 7 17 0 -2.752965 1.828676 0.000000 8 17 0 -2.752965 -1.828676 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5203875 0.2990295 0.2928510 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 749.9938387237 Hartrees. Warning! Br atom 2 may be hypervalent but has no d functions. Warning! Br atom 3 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 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. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.80D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mg4417\Documents\Year 2 Labs\Term 3 Inorganic\Project\Pseudo_Br_only\Br Bridge\br_bridge_opt_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 (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) Keep R1 ints in memory in symmetry-blocked form, NReq=33987380. 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) = -2352.40630785 A.U. after 7 cycles NFock= 7 Conv=0.40D-08 -V/T= 2.0097 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. 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 -0.000028558 0.000000000 0.000000000 2 35 0.000000000 0.000092240 0.000000000 3 35 0.000000000 -0.000092240 0.000000000 4 13 0.000028558 0.000000000 0.000000000 5 17 -0.000014459 0.000000000 -0.000008851 6 17 -0.000014459 0.000000000 0.000008851 7 17 0.000014459 0.000000000 -0.000008851 8 17 0.000014459 0.000000000 0.000008851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092240 RMS 0.000028721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067668 RMS 0.000028109 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -1.86D-06 DEPred=-1.64D-06 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 6.60D-03 DXNew= 1.4270D+00 1.9803D-02 Trust test= 1.14D+00 RLast= 6.60D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00607 0.05834 0.07284 0.09221 0.10094 Eigenvalues --- 0.10446 0.10460 0.14064 0.14064 0.14064 Eigenvalues --- 0.14064 0.16616 0.16911 0.17521 0.18503 Eigenvalues --- 0.18503 0.18503 0.19448 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-6.44112204D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.96097 -2.08880 1.16995 -0.04212 Iteration 1 RMS(Cart)= 0.00058606 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000127 ClnCor: largest displacement from symmetrization is 8.70D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70371 0.00003 0.00039 0.00003 0.00042 4.70413 R2 4.70371 0.00003 0.00039 0.00003 0.00042 4.70413 R3 3.95612 -0.00001 -0.00002 -0.00007 -0.00009 3.95603 R4 3.95612 -0.00001 -0.00002 -0.00007 -0.00009 3.95603 R5 4.70371 0.00003 0.00039 0.00003 0.00042 4.70413 R6 4.70371 0.00003 0.00039 0.00003 0.00042 4.70413 R7 3.95612 -0.00001 -0.00002 -0.00007 -0.00009 3.95603 R8 3.95612 -0.00001 -0.00002 -0.00007 -0.00009 3.95603 A1 1.60038 0.00007 0.00062 -0.00002 0.00060 1.60098 A2 1.91675 -0.00002 -0.00021 -0.00001 -0.00022 1.91654 A3 1.91675 -0.00002 -0.00021 -0.00001 -0.00022 1.91654 A4 1.91675 -0.00002 -0.00021 -0.00001 -0.00022 1.91654 A5 1.91675 -0.00002 -0.00021 -0.00001 -0.00022 1.91654 A6 2.12472 0.00002 0.00030 0.00003 0.00033 2.12505 A7 1.54122 -0.00007 -0.00062 0.00002 -0.00060 1.54062 A8 1.54122 -0.00007 -0.00062 0.00002 -0.00060 1.54062 A9 1.60038 0.00007 0.00062 -0.00002 0.00060 1.60098 A10 1.91675 -0.00002 -0.00021 -0.00001 -0.00022 1.91654 A11 1.91675 -0.00002 -0.00021 -0.00001 -0.00022 1.91654 A12 1.91675 -0.00002 -0.00021 -0.00001 -0.00022 1.91654 A13 1.91675 -0.00002 -0.00021 -0.00001 -0.00022 1.91654 A14 2.12472 0.00002 0.00030 0.00003 0.00033 2.12505 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.95118 0.00000 -0.00002 -0.00001 -0.00003 1.95115 D3 -1.95118 0.00000 0.00002 0.00001 0.00003 -1.95115 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.95118 0.00000 0.00002 0.00001 0.00003 -1.95115 D6 1.95118 0.00000 -0.00002 -0.00001 -0.00003 1.95115 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -1.95118 0.00000 0.00002 0.00001 0.00003 -1.95115 D9 1.95118 0.00000 -0.00002 -0.00001 -0.00003 1.95115 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.95118 0.00000 -0.00002 -0.00001 -0.00003 1.95115 D12 -1.95118 0.00000 0.00002 0.00001 0.00003 -1.95115 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001334 0.001800 YES RMS Displacement 0.000586 0.001200 YES Predicted change in Energy=-3.355291D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.4891 -DE/DX = 0.0 ! ! R2 R(1,3) 2.4891 -DE/DX = 0.0 ! ! R3 R(1,7) 2.0935 -DE/DX = 0.0 ! ! R4 R(1,8) 2.0935 -DE/DX = 0.0 ! ! R5 R(2,4) 2.4891 -DE/DX = 0.0 ! ! R6 R(3,4) 2.4891 -DE/DX = 0.0 ! ! R7 R(4,5) 2.0935 -DE/DX = 0.0 ! ! R8 R(4,6) 2.0935 -DE/DX = 0.0 ! ! A1 A(2,1,3) 91.6949 -DE/DX = 0.0001 ! ! A2 A(2,1,7) 109.822 -DE/DX = 0.0 ! ! A3 A(2,1,8) 109.822 -DE/DX = 0.0 ! ! A4 A(3,1,7) 109.822 -DE/DX = 0.0 ! ! A5 A(3,1,8) 109.822 -DE/DX = 0.0 ! ! A6 A(7,1,8) 121.7376 -DE/DX = 0.0 ! ! A7 A(1,2,4) 88.3051 -DE/DX = -0.0001 ! ! A8 A(1,3,4) 88.3051 -DE/DX = -0.0001 ! ! A9 A(2,4,3) 91.6949 -DE/DX = 0.0001 ! ! A10 A(2,4,5) 109.822 -DE/DX = 0.0 ! ! A11 A(2,4,6) 109.822 -DE/DX = 0.0 ! ! A12 A(3,4,5) 109.822 -DE/DX = 0.0 ! ! A13 A(3,4,6) 109.822 -DE/DX = 0.0 ! ! A14 A(5,4,6) 121.7376 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0 -DE/DX = 0.0 ! ! D2 D(7,1,2,4) 111.7945 -DE/DX = 0.0 ! ! D3 D(8,1,2,4) -111.7945 -DE/DX = 0.0 ! ! D4 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D5 D(7,1,3,4) -111.7945 -DE/DX = 0.0 ! ! D6 D(8,1,3,4) 111.7945 -DE/DX = 0.0 ! ! D7 D(1,2,4,3) 0.0 -DE/DX = 0.0 ! ! D8 D(1,2,4,5) -111.7945 -DE/DX = 0.0 ! ! D9 D(1,2,4,6) 111.7945 -DE/DX = 0.0 ! ! D10 D(1,3,4,2) 0.0 -DE/DX = 0.0 ! ! D11 D(1,3,4,5) 111.7945 -DE/DX = 0.0 ! ! D12 D(1,3,4,6) -111.7945 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.733834 0.000000 0.000000 2 35 0 0.000000 1.785895 0.000000 3 35 0 0.000000 -1.785895 0.000000 4 13 0 1.733834 0.000000 0.000000 5 17 0 2.752965 0.000000 1.828676 6 17 0 2.752965 0.000000 -1.828676 7 17 0 -2.752965 0.000000 1.828676 8 17 0 -2.752965 0.000000 -1.828676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Br 2.489096 0.000000 3 Br 2.489096 3.571791 0.000000 4 Al 3.467667 2.489096 2.489096 0.000000 5 Cl 4.845144 3.756634 3.756634 2.093486 0.000000 6 Cl 4.845144 3.756634 3.756634 2.093486 3.657352 7 Cl 2.093486 3.756634 3.756634 4.845144 5.505931 8 Cl 2.093486 3.756634 3.756634 4.845144 6.609954 6 7 8 6 Cl 0.000000 7 Cl 6.609954 0.000000 8 Cl 5.505931 3.657352 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.733834 0.000000 0.000000 2 35 0 0.000000 0.000000 -1.785895 3 35 0 0.000000 0.000000 1.785895 4 13 0 1.733834 0.000000 0.000000 5 17 0 2.752965 1.828676 0.000000 6 17 0 2.752965 -1.828676 0.000000 7 17 0 -2.752965 1.828676 0.000000 8 17 0 -2.752965 -1.828676 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5203875 0.2990295 0.2928510 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (B3U) (B1U) (B3U) (AG) (B2G) (B2U) (B1G) (AG) (B2G) (B3U) (B1U) (B2U) (AG) (B1G) (B3U) (AG) (B1G) (B2U) (AG) (B3G) (B3U) (AU) (B3U) (B2G) (B1U) (B3G) (AG) (AU) (B2U) (B1G) (AG) (B1U) (B3U) (B2G) (B3G) (B2U) (B3U) (AG) (B1G) (B2U) (B2G) (B1U) (B3U) (B2U) (AG) (B1G) (B3U) (AU) (B2U) (B3G) (B1G) (B2G) (B1U) (AG) (B3U) (B2U) (B1G) (B1U) (B2G) (AU) (B3G) (AG) (B3U) (AG) (B3U) (B1G) (B2U) (B1U) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.53735-101.53734-101.53733-101.53733 -56.15905 Alpha occ. eigenvalues -- -56.15905 -9.47114 -9.47112 -9.47109 -9.47109 Alpha occ. eigenvalues -- -7.23077 -7.23077 -7.23075 -7.23075 -7.22606 Alpha occ. eigenvalues -- -7.22606 -7.22604 -7.22603 -7.22587 -7.22585 Alpha occ. eigenvalues -- -7.22585 -7.22584 -4.24814 -4.24814 -2.80225 Alpha occ. eigenvalues -- -2.80225 -2.80142 -2.80142 -2.79925 -2.79924 Alpha occ. eigenvalues -- -0.85446 -0.84201 -0.83146 -0.83134 -0.83028 Alpha occ. eigenvalues -- -0.82361 -0.49400 -0.48449 -0.43062 -0.42577 Alpha occ. eigenvalues -- -0.41812 -0.40559 -0.40320 -0.38047 -0.37062 Alpha occ. eigenvalues -- -0.36918 -0.35835 -0.35661 -0.35471 -0.34942 Alpha occ. eigenvalues -- -0.34691 -0.34238 -0.33789 -0.33500 Alpha virt. eigenvalues -- -0.06866 -0.06242 -0.03022 0.01473 0.01678 Alpha virt. eigenvalues -- 0.02759 0.02924 0.04708 0.08943 0.11973 Alpha virt. eigenvalues -- 0.13534 0.14950 0.16249 0.17932 0.18187 Alpha virt. eigenvalues -- 0.21428 0.32024 0.32839 0.32973 0.33803 Alpha virt. eigenvalues -- 0.34032 0.34118 0.34780 0.41237 0.43203 Alpha virt. eigenvalues -- 0.43423 0.43577 0.45084 0.45512 0.46129 Alpha virt. eigenvalues -- 0.48469 0.50121 0.50688 0.53931 0.55139 Alpha virt. eigenvalues -- 0.55988 0.57298 0.59706 0.60595 0.61073 Alpha virt. eigenvalues -- 0.61899 0.62568 0.62891 0.64006 0.67436 Alpha virt. eigenvalues -- 0.68123 0.68424 0.79570 0.84947 0.85003 Alpha virt. eigenvalues -- 0.85080 0.85220 0.85303 0.85405 0.85561 Alpha virt. eigenvalues -- 0.86535 0.89333 0.90272 0.91716 0.92676 Alpha virt. eigenvalues -- 0.94961 0.95379 0.98988 1.01988 1.20462 Alpha virt. eigenvalues -- 1.21255 1.27169 1.27696 19.05623 19.81369 Molecular Orbital Coefficients: 1 2 3 4 5 (B1G)--O (B3U)--O (AG)--O (B2U)--O (AG)--O Eigenvalues -- -101.53735-101.53734-101.53733-101.53733 -56.15905 1 1 Al 1S 0.00000 0.00000 0.00000 0.00000 0.70514 2 2S 0.00000 -0.00005 -0.00003 0.00000 0.00774 3 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 4 2PY 0.00002 0.00000 0.00000 -0.00002 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 -0.00021 -0.00010 0.00000 -0.00300 7 3PX 0.00000 -0.00024 0.00028 0.00000 0.00013 8 3PY 0.00024 0.00000 0.00000 -0.00024 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 0.00333 -0.00137 0.00000 0.00046 11 4PX 0.00000 0.00050 0.00045 0.00000 0.00020 12 4PY 0.00173 0.00000 0.00000 -0.00092 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5D 0 0.00000 -0.00004 0.00004 0.00000 0.00025 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 0.00001 0.00001 0.00000 0.00013 18 5D-2 -0.00003 0.00000 0.00000 -0.00001 0.00000 19 2 Br 1S 0.00000 0.00000 -0.00003 0.00000 -0.00008 20 2S 0.00000 0.00000 0.00024 0.00000 0.00023 21 3PX 0.00000 -0.00016 0.00000 0.00000 0.00000 22 3PY 0.00000 0.00000 0.00000 -0.00009 0.00000 23 3PZ 0.00000 0.00000 0.00008 0.00000 -0.00007 24 4PX 0.00000 0.00078 0.00000 0.00000 0.00000 25 4PY 0.00000 0.00000 0.00000 0.00038 0.00000 26 4PZ 0.00000 0.00000 -0.00009 0.00000 0.00044 27 3 Br 1S 0.00000 0.00000 -0.00003 0.00000 -0.00008 28 2S 0.00000 0.00000 0.00024 0.00000 0.00023 29 3PX 0.00000 -0.00016 0.00000 0.00000 0.00000 30 3PY 0.00000 0.00000 0.00000 -0.00009 0.00000 31 3PZ 0.00000 0.00000 -0.00008 0.00000 0.00007 32 4PX 0.00000 0.00078 0.00000 0.00000 0.00000 33 4PY 0.00000 0.00000 0.00000 0.00038 0.00000 34 4PZ 0.00000 0.00000 0.00009 0.00000 -0.00044 35 4 Al 1S 0.00000 0.00000 0.00000 0.00000 0.70514 36 2S 0.00000 0.00005 -0.00003 0.00000 0.00774 37 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 38 2PY -0.00002 0.00000 0.00000 -0.00002 0.00000 39 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 40 3S 0.00000 0.00021 -0.00010 0.00000 -0.00300 41 3PX 0.00000 -0.00024 -0.00028 0.00000 -0.00013 42 3PY -0.00024 0.00000 0.00000 -0.00024 0.00000 43 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 44 4S 0.00000 -0.00333 -0.00137 0.00000 0.00046 45 4PX 0.00000 0.00050 -0.00045 0.00000 -0.00020 46 4PY -0.00173 0.00000 0.00000 -0.00092 0.00000 47 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 48 5D 0 0.00000 0.00004 0.00004 0.00000 0.00025 49 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 50 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 51 5D+2 0.00000 -0.00001 0.00001 0.00000 0.00013 52 5D-2 -0.00003 0.00000 0.00000 0.00001 0.00000 53 5 Cl 1S 0.49823 0.49823 0.49824 0.49824 0.00000 54 2S 0.00635 0.00634 0.00635 0.00636 -0.00004 55 2PX -0.00003 -0.00002 -0.00001 -0.00003 0.00003 56 2PY -0.00003 -0.00003 -0.00003 -0.00003 0.00003 57 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 3S -0.00267 -0.00265 -0.00253 -0.00248 -0.00015 59 3PX 0.00010 0.00008 0.00004 0.00010 -0.00010 60 3PY 0.00008 0.00012 0.00012 0.00007 -0.00009 61 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4S 0.00258 0.00251 0.00216 0.00203 0.00067 63 4PX -0.00042 -0.00036 -0.00014 -0.00035 -0.00016 64 4PY -0.00032 -0.00056 -0.00052 -0.00025 -0.00048 65 4PZ 0.00000 0.00000 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0.00000 0.00000 0.22315 0.00000 119 4PZ -0.01626 0.00000 0.00000 0.00000 0.33347 120 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 121 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 122 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 123 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 124 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4S 0.24136 117 4PX 0.00000 0.23122 118 4PY 0.00000 0.00000 0.15192 119 4PZ 0.00000 0.00000 0.00000 0.28573 120 5D 0 0.00000 0.00000 0.00000 0.00000 0.00062 121 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 122 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 123 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 124 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 121 5D+1 0.00032 122 5D-1 0.00000 0.00089 123 5D+2 0.00000 0.00000 0.00136 124 5D-2 0.00000 0.00000 0.00000 0.00169 Gross orbital populations: 1 1 1 Al 1S 1.99970 2 2S 1.99563 3 2PX 1.98736 4 2PY 1.98852 5 2PZ 1.98723 6 3S 0.83023 7 3PX 0.42117 8 3PY 0.51065 9 3PZ 0.34423 10 4S -0.02765 11 4PX 0.05894 12 4PY 0.03881 13 4PZ 0.04675 14 5D 0 0.03803 15 5D+1 0.07205 16 5D-1 0.04862 17 5D+2 0.08348 18 5D-2 0.08571 19 2 Br 1S 0.48297 20 2S 1.48983 21 3PX 0.88738 22 3PY 1.01214 23 3PZ 0.90891 24 4PX 0.69391 25 4PY 0.90879 26 4PZ 0.73994 27 3 Br 1S 0.48297 28 2S 1.48983 29 3PX 0.88738 30 3PY 1.01214 31 3PZ 0.90891 32 4PX 0.69391 33 4PY 0.90879 34 4PZ 0.73994 35 4 Al 1S 1.99970 36 2S 1.99563 37 2PX 1.98736 38 2PY 1.98852 39 2PZ 1.98723 40 3S 0.83023 41 3PX 0.42117 42 3PY 0.51065 43 3PZ 0.34423 44 4S -0.02765 45 4PX 0.05894 46 4PY 0.03881 47 4PZ 0.04675 48 5D 0 0.03803 49 5D+1 0.07205 50 5D-1 0.04862 51 5D+2 0.08348 52 5D-2 0.08571 53 5 Cl 1S 1.99965 54 2S 1.99703 55 2PX 1.99114 56 2PY 1.99035 57 2PZ 1.99164 58 3S 1.40971 59 3PX 1.22961 60 3PY 1.15307 61 3PZ 1.25934 62 4S 0.52435 63 4PX 0.55398 64 4PY 0.43504 65 4PZ 0.63697 66 5D 0 0.00176 67 5D+1 0.00062 68 5D-1 0.00158 69 5D+2 0.00298 70 5D-2 0.00451 71 6 Cl 1S 1.99965 72 2S 1.99703 73 2PX 1.99114 74 2PY 1.99035 75 2PZ 1.99164 76 3S 1.40971 77 3PX 1.22961 78 3PY 1.15307 79 3PZ 1.25934 80 4S 0.52435 81 4PX 0.55398 82 4PY 0.43504 83 4PZ 0.63697 84 5D 0 0.00176 85 5D+1 0.00062 86 5D-1 0.00158 87 5D+2 0.00298 88 5D-2 0.00451 89 7 Cl 1S 1.99965 90 2S 1.99703 91 2PX 1.99114 92 2PY 1.99035 93 2PZ 1.99164 94 3S 1.40971 95 3PX 1.22961 96 3PY 1.15307 97 3PZ 1.25934 98 4S 0.52435 99 4PX 0.55398 100 4PY 0.43504 101 4PZ 0.63697 102 5D 0 0.00176 103 5D+1 0.00062 104 5D-1 0.00158 105 5D+2 0.00298 106 5D-2 0.00451 107 8 Cl 1S 1.99965 108 2S 1.99703 109 2PX 1.99114 110 2PY 1.99035 111 2PZ 1.99164 112 3S 1.40971 113 3PX 1.22961 114 3PY 1.15307 115 3PZ 1.25934 116 4S 0.52435 117 4PX 0.55398 118 4PY 0.43504 119 4PZ 0.63697 120 5D 0 0.00176 121 5D+1 0.00062 122 5D-1 0.00158 123 5D+2 0.00298 124 5D-2 0.00451 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.303356 0.213379 0.213379 -0.036883 -0.004219 -0.004219 2 Br 0.213379 6.815811 -0.047460 0.213379 -0.017809 -0.017809 3 Br 0.213379 -0.047460 6.815811 0.213379 -0.017809 -0.017809 4 Al -0.036883 0.213379 0.213379 11.303356 0.412330 0.412330 5 Cl -0.004219 -0.017809 -0.017809 0.412330 16.828114 -0.017319 6 Cl -0.004219 -0.017809 -0.017809 0.412330 -0.017319 16.828114 7 Cl 0.412330 -0.017809 -0.017809 -0.004219 0.000047 -0.000001 8 Cl 0.412330 -0.017809 -0.017809 -0.004219 -0.000001 0.000047 7 8 1 Al 0.412330 0.412330 2 Br -0.017809 -0.017809 3 Br -0.017809 -0.017809 4 Al -0.004219 -0.004219 5 Cl 0.000047 -0.000001 6 Cl -0.000001 0.000047 7 Cl 16.828114 -0.017319 8 Cl -0.017319 16.828114 Mulliken charges: 1 1 Al 0.490546 2 Br -0.123875 3 Br -0.123875 4 Al 0.490546 5 Cl -0.183336 6 Cl -0.183336 7 Cl -0.183336 8 Cl -0.183336 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.490546 2 Br -0.123875 3 Br -0.123875 4 Al 0.490546 5 Cl -0.183336 6 Cl -0.183336 7 Cl -0.183336 8 Cl -0.183336 Electronic spatial extent (au): = 3339.3709 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= -115.7148 YY= -114.1682 ZZ= -104.1849 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3588 YY= -2.8122 ZZ= 7.1710 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2992.7861 YYYY= -1154.8602 ZZZZ= -708.1393 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -710.4135 XXZZ= -580.4641 YYZZ= -317.3678 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.499938387237D+02 E-N=-7.084662865575D+03 KE= 2.329846483265D+03 Symmetry AG KE= 6.165029153616D+02 Symmetry B1G KE= 4.348496944781D+02 Symmetry B2G KE= 6.651085305836D+01 Symmetry B3G KE= 4.698323032468D+01 Symmetry AU KE= 4.561556787815D+01 Symmetry B1U KE= 6.739567470282D+01 Symmetry B2U KE= 4.361652853502D+02 Symmetry B3U KE= 6.158232621109D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (B1G)--O -101.537348 137.059459 2 (B3U)--O -101.537343 137.060155 3 (AG)--O -101.537333 137.061526 4 (B2U)--O -101.537331 137.061846 5 (AG)--O -56.159055 79.223570 6 (B3U)--O -56.159050 79.224092 7 (B1G)--O -9.471135 21.702461 8 (B3U)--O -9.471115 21.704662 9 (AG)--O -9.471089 21.708181 10 (B2U)--O -9.471087 21.708684 11 (B2U)--O -7.230769 20.533609 12 (B1G)--O -7.230766 20.533986 13 (B3U)--O -7.230748 20.536788 14 (AG)--O -7.230746 20.537089 15 (B2G)--O -7.226061 20.544119 16 (B1U)--O -7.226056 20.545024 17 (B3G)--O -7.226035 20.548592 18 (AU)--O -7.226031 20.549277 19 (B3U)--O -7.225873 20.541847 20 (AG)--O -7.225854 20.545288 21 (B2U)--O -7.225851 20.545769 22 (B1G)--O -7.225844 20.546884 23 (AG)--O -4.248145 10.837575 24 (B3U)--O -4.248141 10.838488 25 (B1U)--O -2.802250 9.814949 26 (B2G)--O -2.802249 9.815645 27 (B3U)--O -2.801419 9.807233 28 (AG)--O -2.801418 9.807341 29 (B1G)--O -2.799249 9.803333 30 (B2U)--O -2.799240 9.804501 31 (AG)--O -0.854460 1.556366 32 (B3U)--O -0.842007 2.989389 33 (B2U)--O -0.831462 3.117423 34 (B1G)--O -0.831336 3.119804 35 (AG)--O -0.830278 1.918578 36 (B1U)--O -0.823611 0.484370 37 (B3U)--O -0.494001 1.508767 38 (AG)--O -0.484495 1.325945 39 (B2G)--O -0.430624 0.845053 40 (AG)--O -0.425773 1.626533 41 (B2U)--O -0.418124 1.815572 42 (B1G)--O -0.405585 2.324912 43 (B3U)--O -0.403197 1.620108 44 (B1U)--O -0.380472 1.064887 45 (B3G)--O -0.370618 1.103605 46 (B2U)--O -0.369179 1.419278 47 (AG)--O -0.358349 2.103465 48 (B1U)--O -0.356613 1.788607 49 (B3U)--O -0.354713 2.080103 50 (AU)--O -0.349415 2.258507 51 (B2G)--O -0.346912 2.050610 52 (B1G)--O -0.342382 2.334009 53 (B3G)--O -0.337892 1.839418 54 (B2U)--O -0.334997 2.075959 55 (AG)--V -0.068655 1.796381 56 (B3U)--V -0.062423 2.029549 57 (B1U)--V -0.030219 1.267193 58 (B3U)--V 0.014731 1.223657 59 (AG)--V 0.016780 1.195321 60 (B2G)--V 0.027586 1.406772 61 (B2U)--V 0.029242 1.020186 62 (B1G)--V 0.047076 1.171340 63 (AG)--V 0.089429 1.056710 64 (B2G)--V 0.119735 0.917575 65 (B3U)--V 0.135339 1.420150 66 (B1U)--V 0.149497 1.063064 67 (B2U)--V 0.162492 1.587512 68 (AG)--V 0.179317 1.405336 69 (B1G)--V 0.181873 1.570447 70 (B3U)--V 0.214285 1.032274 71 (AG)--V 0.320236 1.371525 72 (B1G)--V 0.328391 1.617310 73 (B2U)--V 0.329730 1.722260 74 (AG)--V 0.338032 1.750266 75 (B3G)--V 0.340324 1.718002 76 (B3U)--V 0.341178 1.699494 77 (AU)--V 0.347799 1.665402 78 (B3U)--V 0.412373 1.499443 79 (B2G)--V 0.432028 1.395646 80 (B1U)--V 0.434231 1.593020 81 (B3G)--V 0.435767 1.823328 82 (AG)--V 0.450842 1.562721 83 (AU)--V 0.455116 2.429763 84 (B2U)--V 0.461288 2.317875 85 (B1G)--V 0.484689 2.624809 86 (AG)--V 0.501212 2.452592 87 (B1U)--V 0.506876 1.998657 88 (B3U)--V 0.539311 1.920251 89 (B2G)--V 0.551385 2.525116 90 (B3G)--V 0.559883 1.819831 91 (B2U)--V 0.572982 2.115084 92 (B3U)--V 0.597056 2.680469 93 (AG)--V 0.605953 2.532839 94 (B1G)--V 0.610730 2.891789 95 (B2U)--V 0.618990 3.329567 96 (B2G)--V 0.625676 1.476406 97 (B1U)--V 0.628912 1.895302 98 (B3U)--V 0.640057 2.656044 99 (B2U)--V 0.674362 2.083792 100 (AG)--V 0.681234 2.773206 101 (B1G)--V 0.684242 3.132082 102 (B3U)--V 0.795701 2.267650 103 (AU)--V 0.849466 2.625240 104 (B2U)--V 0.850030 2.628207 105 (B3G)--V 0.850797 2.622904 106 (B1G)--V 0.852199 2.628868 107 (B2G)--V 0.853034 2.627894 108 (B1U)--V 0.854047 2.627602 109 (AG)--V 0.855611 2.634160 110 (B3U)--V 0.865347 2.635053 111 (B2U)--V 0.893330 2.728874 112 (B1G)--V 0.902720 2.790215 113 (B1U)--V 0.917158 2.675245 114 (B2G)--V 0.926755 2.686218 115 (AU)--V 0.949605 2.646643 116 (B3G)--V 0.953789 2.639054 117 (AG)--V 0.989882 2.754082 118 (B3U)--V 1.019878 2.723040 119 (AG)--V 1.204619 3.084696 120 (B3U)--V 1.212552 3.096337 121 (B1G)--V 1.271692 3.219528 122 (B2U)--V 1.276962 3.210008 123 (B1U)--V 19.056233 4.371972 124 (AG)--V 19.813692 4.448650 Total kinetic energy from orbitals= 2.329846483265D+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: br_bridge_opt_freq Storage needed: 46708 in NPA, 61958 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 -55.58464 2 Al 1 S Cor( 2S) 1.99963 -4.78830 3 Al 1 S Val( 3S) 0.63824 -0.23636 4 Al 1 S Ryd( 4S) 0.00157 0.19023 5 Al 1 px Cor( 2p) 1.99994 -2.79873 6 Al 1 px Val( 3p) 0.33050 -0.04488 7 Al 1 px Ryd( 4p) 0.00487 0.21853 8 Al 1 py Cor( 2p) 1.99997 -2.79516 9 Al 1 py Val( 3p) 0.33162 -0.03526 10 Al 1 py Ryd( 4p) 0.00782 0.17620 11 Al 1 pz Cor( 2p) 1.99994 -2.80050 12 Al 1 pz Val( 3p) 0.32321 -0.05252 13 Al 1 pz Ryd( 4p) 0.00532 0.18552 14 Al 1 dxy Ryd( 3d) 0.01346 0.63598 15 Al 1 dxz Ryd( 3d) 0.01189 0.54363 16 Al 1 dyz Ryd( 3d) 0.00952 0.45205 17 Al 1 dx2y2 Ryd( 3d) 0.01492 0.53629 18 Al 1 dz2 Ryd( 3d) 0.00524 0.51752 19 Br 2 S Val( 4S) 1.86908 -0.75354 20 Br 2 S Ryd( 5S) 0.00016 19.06377 21 Br 2 px Val( 4p) 1.71266 -0.36807 22 Br 2 px Ryd( 5p) 0.00009 0.65748 23 Br 2 py Val( 4p) 1.94910 -0.35545 24 Br 2 py Ryd( 5p) 0.00014 0.54973 25 Br 2 pz Val( 4p) 1.79477 -0.37437 26 Br 2 pz Ryd( 5p) 0.00024 0.60000 27 Br 3 S Val( 4S) 1.86908 -0.75354 28 Br 3 S Ryd( 5S) 0.00016 19.06377 29 Br 3 px Val( 4p) 1.71266 -0.36807 30 Br 3 px Ryd( 5p) 0.00009 0.65748 31 Br 3 py Val( 4p) 1.94910 -0.35545 32 Br 3 py Ryd( 5p) 0.00014 0.54973 33 Br 3 pz Val( 4p) 1.79477 -0.37437 34 Br 3 pz Ryd( 5p) 0.00024 0.60000 35 Al 4 S Cor( 1S) 2.00000 -55.58464 36 Al 4 S Cor( 2S) 1.99963 -4.78830 37 Al 4 S Val( 3S) 0.63824 -0.23636 38 Al 4 S Ryd( 4S) 0.00157 0.19023 39 Al 4 px Cor( 2p) 1.99994 -2.79873 40 Al 4 px Val( 3p) 0.33050 -0.04488 41 Al 4 px Ryd( 4p) 0.00487 0.21853 42 Al 4 py Cor( 2p) 1.99997 -2.79516 43 Al 4 py Val( 3p) 0.33162 -0.03526 44 Al 4 py Ryd( 4p) 0.00782 0.17620 45 Al 4 pz Cor( 2p) 1.99994 -2.80050 46 Al 4 pz Val( 3p) 0.32321 -0.05252 47 Al 4 pz Ryd( 4p) 0.00532 0.18552 48 Al 4 dxy Ryd( 3d) 0.01346 0.63598 49 Al 4 dxz Ryd( 3d) 0.01189 0.54363 50 Al 4 dyz Ryd( 3d) 0.00952 0.45205 51 Al 4 dx2y2 Ryd( 3d) 0.01492 0.53629 52 Al 4 dz2 Ryd( 3d) 0.00524 0.51752 53 Cl 5 S Cor( 1S) 2.00000 -100.78223 54 Cl 5 S Cor( 2S) 1.99977 -9.87002 55 Cl 5 S Val( 3S) 1.88503 -1.10051 56 Cl 5 S Ryd( 4S) 0.00043 0.65664 57 Cl 5 px Cor( 2p) 1.99997 -7.22320 58 Cl 5 px Val( 3p) 1.88007 -0.34984 59 Cl 5 px Ryd( 4p) 0.00057 0.55112 60 Cl 5 py Cor( 2p) 1.99995 -7.22540 61 Cl 5 py Val( 3p) 1.79020 -0.36881 62 Cl 5 py Ryd( 4p) 0.00118 0.49526 63 Cl 5 pz Cor( 2p) 1.99999 -7.22227 64 Cl 5 pz Val( 3p) 1.92215 -0.34248 65 Cl 5 pz Ryd( 4p) 0.00044 0.50599 66 Cl 5 dxy Ryd( 3d) 0.00320 0.94168 67 Cl 5 dxz Ryd( 3d) 0.00044 0.85418 68 Cl 5 dyz Ryd( 3d) 0.00122 0.86385 69 Cl 5 dx2y2 Ryd( 3d) 0.00222 0.89917 70 Cl 5 dz2 Ryd( 3d) 0.00121 0.89003 71 Cl 6 S Cor( 1S) 2.00000 -100.78223 72 Cl 6 S Cor( 2S) 1.99977 -9.87002 73 Cl 6 S Val( 3S) 1.88503 -1.10051 74 Cl 6 S Ryd( 4S) 0.00043 0.65664 75 Cl 6 px Cor( 2p) 1.99997 -7.22320 76 Cl 6 px Val( 3p) 1.88007 -0.34984 77 Cl 6 px Ryd( 4p) 0.00057 0.55112 78 Cl 6 py Cor( 2p) 1.99995 -7.22540 79 Cl 6 py Val( 3p) 1.79020 -0.36881 80 Cl 6 py Ryd( 4p) 0.00118 0.49526 81 Cl 6 pz Cor( 2p) 1.99999 -7.22227 82 Cl 6 pz Val( 3p) 1.92215 -0.34248 83 Cl 6 pz Ryd( 4p) 0.00044 0.50599 84 Cl 6 dxy Ryd( 3d) 0.00320 0.94168 85 Cl 6 dxz Ryd( 3d) 0.00044 0.85418 86 Cl 6 dyz Ryd( 3d) 0.00122 0.86385 87 Cl 6 dx2y2 Ryd( 3d) 0.00222 0.89917 88 Cl 6 dz2 Ryd( 3d) 0.00121 0.89003 89 Cl 7 S Cor( 1S) 2.00000 -100.78223 90 Cl 7 S Cor( 2S) 1.99977 -9.87002 91 Cl 7 S Val( 3S) 1.88503 -1.10051 92 Cl 7 S Ryd( 4S) 0.00043 0.65664 93 Cl 7 px Cor( 2p) 1.99997 -7.22320 94 Cl 7 px Val( 3p) 1.88007 -0.34984 95 Cl 7 px Ryd( 4p) 0.00057 0.55112 96 Cl 7 py Cor( 2p) 1.99995 -7.22540 97 Cl 7 py Val( 3p) 1.79020 -0.36881 98 Cl 7 py Ryd( 4p) 0.00118 0.49526 99 Cl 7 pz Cor( 2p) 1.99999 -7.22227 100 Cl 7 pz Val( 3p) 1.92215 -0.34248 101 Cl 7 pz Ryd( 4p) 0.00044 0.50599 102 Cl 7 dxy Ryd( 3d) 0.00320 0.94168 103 Cl 7 dxz Ryd( 3d) 0.00044 0.85418 104 Cl 7 dyz Ryd( 3d) 0.00122 0.86385 105 Cl 7 dx2y2 Ryd( 3d) 0.00222 0.89917 106 Cl 7 dz2 Ryd( 3d) 0.00121 0.89003 107 Cl 8 S Cor( 1S) 2.00000 -100.78223 108 Cl 8 S Cor( 2S) 1.99977 -9.87002 109 Cl 8 S Val( 3S) 1.88503 -1.10051 110 Cl 8 S Ryd( 4S) 0.00043 0.65664 111 Cl 8 px Cor( 2p) 1.99997 -7.22320 112 Cl 8 px Val( 3p) 1.88007 -0.34984 113 Cl 8 px Ryd( 4p) 0.00057 0.55112 114 Cl 8 py Cor( 2p) 1.99995 -7.22540 115 Cl 8 py Val( 3p) 1.79020 -0.36881 116 Cl 8 py Ryd( 4p) 0.00118 0.49526 117 Cl 8 pz Cor( 2p) 1.99999 -7.22227 118 Cl 8 pz Val( 3p) 1.92215 -0.34248 119 Cl 8 pz Ryd( 4p) 0.00044 0.50599 120 Cl 8 dxy Ryd( 3d) 0.00320 0.94168 121 Cl 8 dxz Ryd( 3d) 0.00044 0.85418 122 Cl 8 dyz Ryd( 3d) 0.00122 0.86385 123 Cl 8 dx2y2 Ryd( 3d) 0.00222 0.89917 124 Cl 8 dz2 Ryd( 3d) 0.00121 0.89003 [ 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 1.30236 9.99947 1.62357 0.07460 11.69764 Br 2 -0.32626 28.00000 7.32562 0.00063 35.32626 Br 3 -0.32626 28.00000 7.32562 0.00063 35.32626 Al 4 1.30236 9.99947 1.62357 0.07460 11.69764 Cl 5 -0.48805 9.99968 7.47745 0.01091 17.48805 Cl 6 -0.48805 9.99968 7.47745 0.01091 17.48805 Cl 7 -0.48805 9.99968 7.47745 0.01091 17.48805 Cl 8 -0.48805 9.99968 7.47745 0.01091 17.48805 ======================================================================= * Total * 0.00000 115.99767 47.80820 0.19413 164.00000 Natural Population -------------------------------------------------------- Effective Core 56.00000 Core 59.99767 ( 99.9961% of 60) Valence 47.80820 ( 99.6004% of 48) Natural Minimal Basis 163.80587 ( 99.8816% of 164) Natural Rydberg Basis 0.19413 ( 0.1184% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.64)3p( 0.99)3d( 0.06)4p( 0.02) Br 2 [core]4S( 1.87)4p( 5.46) Br 3 [core]4S( 1.87)4p( 5.46) Al 4 [core]3S( 0.64)3p( 0.99)3d( 0.06)4p( 0.02) Cl 5 [core]3S( 1.89)3p( 5.59)3d( 0.01) Cl 6 [core]3S( 1.89)3p( 5.59)3d( 0.01) Cl 7 [core]3S( 1.89)3p( 5.59)3d( 0.01) Cl 8 [core]3S( 1.89)3p( 5.59)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 162.95534 1.04466 30 8 0 16 0 4 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 56.00000 Core 59.99765 ( 99.996% of 60) Valence Lewis 46.95769 ( 97.829% of 48) ================== ============================ Total Lewis 162.95534 ( 99.363% of 164) ----------------------------------------------------- Valence non-Lewis 0.86384 ( 0.527% of 164) Rydberg non-Lewis 0.18082 ( 0.110% of 164) ================== ============================ Total non-Lewis 1.04466 ( 0.637% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96182) BD ( 1)Al 1 -Br 2 ( 14.40%) 0.3794*Al 1 s( 19.56%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 0.0007 -0.4416 -0.0251 0.0002 -0.5429 -0.0107 0.0000 0.0000 0.0000 0.0002 0.6907 0.0416 0.0000 0.1458 0.0000 -0.0828 -0.0515 ( 85.60%) 0.9252*Br 2 s( 18.74%)p 4.34( 81.26%) -0.4329 0.0028 0.7071 -0.0017 0.0000 0.0000 -0.5590 -0.0057 2. (1.96182) BD ( 1)Al 1 -Br 3 ( 14.40%) 0.3794*Al 1 s( 19.56%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 0.0007 -0.4416 -0.0251 0.0002 -0.5429 -0.0107 0.0000 0.0000 0.0000 -0.0002 -0.6907 -0.0416 0.0000 -0.1458 0.0000 -0.0828 -0.0515 ( 85.60%) 0.9252*Br 3 s( 18.74%)p 4.34( 81.26%) -0.4329 0.0028 0.7071 -0.0017 0.0000 0.0000 0.5590 0.0057 3. (1.97622) BD ( 1)Al 1 -Cl 7 ( 17.21%) 0.4149*Al 1 s( 30.44%)p 2.20( 66.93%)d 0.09( 2.63%) 0.0000 0.0000 0.5515 -0.0176 0.0000 -0.4277 -0.0240 0.0000 0.6958 0.0416 0.0000 0.0000 0.0000 -0.1190 0.0000 0.0000 -0.0851 -0.0696 ( 82.79%) 0.9099*Cl 7 s( 29.20%)p 2.42( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5403 0.0071 0.0000 0.4239 -0.0106 0.0000 -0.7245 0.0236 0.0000 0.0000 0.0000 -0.0392 0.0000 0.0000 -0.0225 -0.0256 4. (1.97622) BD ( 1)Al 1 -Cl 8 ( 17.21%) 0.4149*Al 1 s( 30.44%)p 2.20( 66.93%)d 0.09( 2.63%) 0.0000 0.0000 0.5515 -0.0176 0.0000 -0.4277 -0.0240 0.0000 -0.6958 -0.0416 0.0000 0.0000 0.0000 0.1190 0.0000 0.0000 -0.0851 -0.0696 ( 82.79%) 0.9099*Cl 8 s( 29.20%)p 2.42( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5403 0.0071 0.0000 0.4239 -0.0106 0.0000 0.7245 -0.0236 0.0000 0.0000 0.0000 0.0392 0.0000 0.0000 -0.0225 -0.0256 5. (1.96182) BD ( 1)Br 2 -Al 4 ( 85.60%) 0.9252*Br 2 s( 18.74%)p 4.34( 81.26%) 0.4329 -0.0028 0.7071 -0.0017 0.0000 0.0000 0.5590 0.0057 ( 14.40%) 0.3794*Al 4 s( 19.56%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 -0.0007 0.4416 0.0251 0.0002 -0.5429 -0.0107 0.0000 0.0000 0.0000 -0.0002 -0.6907 -0.0416 0.0000 0.1458 0.0000 0.0828 0.0515 6. (1.96182) BD ( 1)Br 3 -Al 4 ( 85.60%) 0.9252*Br 3 s( 18.74%)p 4.34( 81.26%) 0.4329 -0.0028 0.7071 -0.0017 0.0000 0.0000 -0.5590 -0.0057 ( 14.40%) 0.3794*Al 4 s( 19.56%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 -0.0007 0.4416 0.0251 0.0002 -0.5429 -0.0107 0.0000 0.0000 0.0000 0.0002 0.6907 0.0416 0.0000 -0.1458 0.0000 0.0828 0.0515 7. (1.97622) BD ( 1)Al 4 -Cl 5 ( 17.21%) 0.4149*Al 4 s( 30.44%)p 2.20( 66.93%)d 0.09( 2.63%) 0.0000 0.0000 0.5515 -0.0176 0.0000 0.4277 0.0240 0.0000 0.6958 0.0416 0.0000 0.0000 0.0000 0.1190 0.0000 0.0000 -0.0851 -0.0696 ( 82.79%) 0.9099*Cl 5 s( 29.20%)p 2.42( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5403 0.0071 0.0000 -0.4239 0.0106 0.0000 -0.7245 0.0236 0.0000 0.0000 0.0000 0.0392 0.0000 0.0000 -0.0225 -0.0256 8. (1.97622) BD ( 1)Al 4 -Cl 6 ( 17.21%) 0.4149*Al 4 s( 30.44%)p 2.20( 66.93%)d 0.09( 2.63%) 0.0000 0.0000 0.5515 -0.0176 0.0000 0.4277 0.0240 0.0000 -0.6958 -0.0416 0.0000 0.0000 0.0000 -0.1190 0.0000 0.0000 -0.0851 -0.0696 ( 82.79%) 0.9099*Cl 6 s( 29.20%)p 2.42( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5403 0.0071 0.0000 -0.4239 0.0106 0.0000 0.7245 -0.0236 0.0000 0.0000 0.0000 -0.0392 0.0000 0.0000 -0.0225 -0.0256 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. (1.99962) CR ( 2)Al 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0007 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 11. (1.99994) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99997) CR ( 4)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99993) CR ( 5)Al 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 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99962) CR ( 2)Al 4 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0007 0.0000 0.0000 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 16. (1.99994) CR ( 3)Al 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 -1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99997) CR ( 4)Al 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99993) CR ( 5)Al 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 19. (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 20. (1.99977) CR ( 2)Cl 5 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99997) CR ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99995) CR ( 4)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (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 24. (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 25. (1.99977) CR ( 2)Cl 6 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99997) CR ( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99995) CR ( 4)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (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 29. (2.00000) CR ( 1)Cl 7 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 7 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 -0.0001 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. (1.99997) CR ( 3)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.99995) CR ( 4)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (1.99999) CR ( 5)Cl 7 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 8 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 8 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 -0.0001 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. (1.99997) CR ( 3)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. (1.99995) CR ( 4)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.99999) CR ( 5)Cl 8 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. (1.97898) LP ( 1)Br 2 s( 62.51%)p 0.60( 37.49%) 0.7906 0.0033 0.0000 0.0000 0.0000 0.0000 -0.6123 0.0008 40. (1.94911) LP ( 2)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0019 0.0000 0.0000 41. (1.97898) LP ( 1)Br 3 s( 62.51%)p 0.60( 37.49%) 0.7906 0.0033 0.0000 0.0000 0.0000 0.0000 0.6123 -0.0008 42. (1.94911) LP ( 2)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0019 0.0000 0.0000 43. (1.98280) LP ( 1)Cl 5 s( 70.65%)p 0.42( 29.32%)d 0.00( 0.02%) 0.0000 -0.0004 0.8406 -0.0040 0.0001 0.2366 -0.0046 0.0002 0.4870 -0.0084 0.0000 0.0000 0.0000 -0.0106 0.0000 0.0000 0.0073 0.0075 44. (1.93052) LP ( 2)Cl 5 s( 0.12%)p99.99( 99.80%)d 0.65( 0.08%) 0.0000 0.0000 0.0351 0.0005 0.0000 0.8734 0.0096 0.0000 -0.4849 -0.0051 0.0000 0.0000 0.0000 -0.0138 0.0000 0.0000 -0.0247 0.0003 45. (1.92401) LP ( 3)Cl 5 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0126 0.0000 -0.0140 -0.0248 0.0000 0.0000 46. (1.98280) LP ( 1)Cl 6 s( 70.65%)p 0.42( 29.32%)d 0.00( 0.02%) 0.0000 -0.0004 0.8406 -0.0040 0.0001 0.2366 -0.0046 -0.0002 -0.4870 0.0084 0.0000 0.0000 0.0000 0.0106 0.0000 0.0000 0.0073 0.0075 47. (1.93052) LP ( 2)Cl 6 s( 0.12%)p99.99( 99.80%)d 0.65( 0.08%) 0.0000 0.0000 0.0351 0.0005 0.0000 0.8734 0.0096 0.0000 0.4849 0.0051 0.0000 0.0000 0.0000 0.0138 0.0000 0.0000 -0.0247 0.0003 48. (1.92401) LP ( 3)Cl 6 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0126 0.0000 -0.0140 0.0248 0.0000 0.0000 49. (1.98280) LP ( 1)Cl 7 s( 70.65%)p 0.42( 29.32%)d 0.00( 0.02%) 0.0000 -0.0004 0.8406 -0.0040 -0.0001 -0.2366 0.0046 0.0002 0.4870 -0.0084 0.0000 0.0000 0.0000 0.0106 0.0000 0.0000 0.0073 0.0075 50. (1.93052) LP ( 2)Cl 7 s( 0.12%)p99.99( 99.80%)d 0.65( 0.08%) 0.0000 0.0000 0.0351 0.0005 0.0000 -0.8734 -0.0096 0.0000 -0.4849 -0.0051 0.0000 0.0000 0.0000 0.0138 0.0000 0.0000 -0.0247 0.0003 51. (1.92401) LP ( 3)Cl 7 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0126 0.0000 0.0140 -0.0248 0.0000 0.0000 52. (1.98280) LP ( 1)Cl 8 s( 70.65%)p 0.42( 29.32%)d 0.00( 0.02%) 0.0000 -0.0004 0.8406 -0.0040 -0.0001 -0.2366 0.0046 -0.0002 -0.4870 0.0084 0.0000 0.0000 0.0000 -0.0106 0.0000 0.0000 0.0073 0.0075 53. (1.93052) LP ( 2)Cl 8 s( 0.12%)p99.99( 99.80%)d 0.65( 0.08%) 0.0000 0.0000 0.0351 0.0005 0.0000 -0.8734 -0.0096 0.0000 0.4849 0.0051 0.0000 0.0000 0.0000 -0.0138 0.0000 0.0000 -0.0247 0.0003 54. (1.92401) LP ( 3)Cl 8 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0126 0.0000 0.0140 0.0248 0.0000 0.0000 55. (0.02350) RY*( 1)Al 1 s( 0.35%)p42.46( 14.93%)d99.99( 84.72%) 0.0000 0.0000 0.0347 0.0481 0.0000 -0.1984 0.3316 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8679 0.3064 56. (0.02118) RY*( 2)Al 1 s( 0.00%)p 1.00( 19.67%)d 4.08( 80.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2126 0.3892 0.0000 0.8963 0.0000 0.0000 0.0000 57. (0.01920) RY*( 3)Al 1 s( 0.00%)p 1.00( 32.27%)d 2.10( 67.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1732 -0.5411 0.0000 0.0000 0.0000 0.8230 0.0000 0.0000 0.0000 0.0000 58. (0.00952) RY*( 4)Al 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 59. (0.00409) RY*( 5)Al 1 s( 5.12%)p 8.10( 41.48%)d10.43( 53.40%) 0.0000 0.0000 0.0186 0.2255 0.0000 -0.0212 0.6437 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4635 0.5650 60. (0.00410) RY*( 6)Al 1 s( 0.00%)p 1.00( 70.56%)d 0.42( 29.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0426 0.8389 0.0000 0.0000 0.0000 0.5426 0.0000 0.0000 0.0000 0.0000 61. (0.00324) RY*( 7)Al 1 s( 0.00%)p 1.00( 84.58%)d 0.18( 15.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0276 0.9193 0.0000 -0.3927 0.0000 0.0000 0.0000 62. (0.00204) RY*( 8)Al 1 s( 1.18%)p39.77( 47.03%)d43.79( 51.78%) 0.0000 0.0000 0.0109 0.1082 0.0000 -0.0664 -0.6826 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0149 0.7195 63. (0.00101) RY*( 9)Al 1 s( 93.33%)p 0.01( 0.89%)d 0.06( 5.78%) 0.0000 0.0000 -0.0102 0.9660 0.0000 -0.0215 -0.0917 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0592 -0.2329 64. (0.00026) RY*( 1)Br 2 s( 35.91%)p 1.78( 64.09%) -0.0046 0.5992 0.0000 0.0000 0.0000 0.0000 -0.0016 0.8006 65. (0.00013) RY*( 2)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0019 1.0000 0.0000 0.0000 66. (0.00008) RY*( 3)Br 2 s( 0.00%)p 1.00(100.00%) 67. (0.00000) RY*( 4)Br 2 s( 64.09%)p 0.56( 35.91%) 68. (0.00026) RY*( 1)Br 3 s( 35.91%)p 1.78( 64.09%) -0.0046 0.5992 0.0000 0.0000 0.0000 0.0000 0.0016 -0.8006 69. (0.00013) RY*( 2)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0019 1.0000 0.0000 0.0000 70. (0.00008) RY*( 3)Br 3 s( 0.00%)p 1.00(100.00%) 71. (0.00000) RY*( 4)Br 3 s( 64.09%)p 0.56( 35.91%) 72. (0.02350) RY*( 1)Al 4 s( 0.35%)p42.46( 14.93%)d99.99( 84.72%) 0.0000 0.0000 0.0347 0.0481 0.0000 0.1984 -0.3316 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8679 0.3064 73. (0.02118) RY*( 2)Al 4 s( 0.00%)p 1.00( 19.67%)d 4.08( 80.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2126 -0.3892 0.0000 0.8963 0.0000 0.0000 0.0000 74. (0.01920) RY*( 3)Al 4 s( 0.00%)p 1.00( 32.27%)d 2.10( 67.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1732 0.5411 0.0000 0.0000 0.0000 0.8230 0.0000 0.0000 0.0000 0.0000 75. (0.00952) RY*( 4)Al 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 76. (0.00409) RY*( 5)Al 4 s( 5.12%)p 8.10( 41.48%)d10.43( 53.40%) 0.0000 0.0000 0.0186 0.2255 0.0000 0.0212 -0.6437 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4635 0.5650 77. (0.00410) RY*( 6)Al 4 s( 0.00%)p 1.00( 70.56%)d 0.42( 29.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0426 0.8389 0.0000 0.0000 0.0000 -0.5426 0.0000 0.0000 0.0000 0.0000 78. (0.00324) RY*( 7)Al 4 s( 0.00%)p 1.00( 84.58%)d 0.18( 15.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0276 0.9193 0.0000 0.3927 0.0000 0.0000 0.0000 79. (0.00204) RY*( 8)Al 4 s( 1.18%)p39.77( 47.03%)d43.79( 51.78%) 0.0000 0.0000 0.0109 0.1082 0.0000 0.0664 0.6826 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0149 0.7195 80. (0.00101) RY*( 9)Al 4 s( 93.33%)p 0.01( 0.89%)d 0.06( 5.78%) 0.0000 0.0000 -0.0102 0.9660 0.0000 0.0215 0.0917 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0592 -0.2329 81. (0.00044) RY*( 1)Cl 5 s( 68.04%)p 0.33( 22.38%)d 0.14( 9.58%) 0.0000 0.0000 -0.0015 0.8249 0.0000 0.0086 -0.3331 0.0000 0.0032 -0.3358 0.0000 0.0000 0.0000 0.3069 0.0000 0.0000 0.0233 -0.0331 82. (0.00015) RY*( 2)Cl 5 s( 1.03%)p67.53( 69.24%)d29.00( 29.73%) 0.0000 0.0000 -0.0016 0.1012 0.0000 0.0094 0.8033 0.0000 0.0038 -0.2170 0.0000 0.0000 0.0000 0.3269 0.0000 0.0000 0.4360 -0.0184 83. (0.00015) RY*( 3)Cl 5 s( 0.00%)p 1.00( 89.77%)d 0.11( 10.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0187 0.9473 0.0000 -0.3019 -0.1053 0.0000 0.0000 84. (0.00012) RY*( 4)Cl 5 s( 0.10%)p99.99( 42.53%)d99.99( 57.38%) 0.0000 0.0000 0.0001 0.0315 0.0000 -0.0244 0.3302 0.0000 0.0114 -0.5617 0.0000 0.0000 0.0000 -0.3076 0.0000 0.0000 -0.6713 -0.1687 85. (0.00009) RY*( 5)Cl 5 s( 0.00%)p 1.00( 9.05%)d10.05( 90.95%) 86. (0.00005) RY*( 6)Cl 5 s( 2.05%)p17.99( 36.87%)d29.80( 61.08%) 87. (0.00001) RY*( 7)Cl 5 s( 0.00%)p 1.00( 1.26%)d78.38( 98.74%) 88. (0.00001) RY*( 8)Cl 5 s( 27.64%)p 0.87( 23.93%)d 1.75( 48.43%) 89. (0.00001) RY*( 9)Cl 5 s( 1.17%)p 4.63( 5.40%)d80.09( 93.44%) 90. (0.00044) RY*( 1)Cl 6 s( 68.04%)p 0.33( 22.38%)d 0.14( 9.58%) 0.0000 0.0000 -0.0015 0.8249 0.0000 0.0086 -0.3331 0.0000 -0.0032 0.3358 0.0000 0.0000 0.0000 -0.3069 0.0000 0.0000 0.0233 -0.0331 91. (0.00015) RY*( 2)Cl 6 s( 1.03%)p67.53( 69.24%)d29.00( 29.73%) 0.0000 0.0000 -0.0016 0.1012 0.0000 0.0094 0.8033 0.0000 -0.0038 0.2170 0.0000 0.0000 0.0000 -0.3269 0.0000 0.0000 0.4360 -0.0184 92. (0.00015) RY*( 3)Cl 6 s( 0.00%)p 1.00( 89.77%)d 0.11( 10.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0187 0.9473 0.0000 -0.3019 0.1053 0.0000 0.0000 93. (0.00012) RY*( 4)Cl 6 s( 0.10%)p99.99( 42.53%)d99.99( 57.38%) 0.0000 0.0000 0.0001 0.0315 0.0000 -0.0244 0.3302 0.0000 -0.0114 0.5617 0.0000 0.0000 0.0000 0.3076 0.0000 0.0000 -0.6713 -0.1687 94. (0.00009) RY*( 5)Cl 6 s( 0.00%)p 1.00( 9.05%)d10.05( 90.95%) 95. (0.00005) RY*( 6)Cl 6 s( 2.05%)p17.99( 36.87%)d29.80( 61.08%) 96. (0.00001) RY*( 7)Cl 6 s( 0.00%)p 1.00( 1.26%)d78.38( 98.74%) 97. (0.00001) RY*( 8)Cl 6 s( 27.64%)p 0.87( 23.93%)d 1.75( 48.43%) 98. (0.00001) RY*( 9)Cl 6 s( 1.17%)p 4.63( 5.40%)d80.09( 93.44%) 99. (0.00044) RY*( 1)Cl 7 s( 68.04%)p 0.33( 22.38%)d 0.14( 9.58%) 0.0000 0.0000 -0.0015 0.8249 0.0000 -0.0086 0.3331 0.0000 0.0032 -0.3358 0.0000 0.0000 0.0000 -0.3069 0.0000 0.0000 0.0233 -0.0331 100. (0.00015) RY*( 2)Cl 7 s( 1.03%)p67.53( 69.24%)d29.00( 29.73%) 0.0000 0.0000 -0.0016 0.1012 0.0000 -0.0094 -0.8033 0.0000 0.0038 -0.2170 0.0000 0.0000 0.0000 -0.3269 0.0000 0.0000 0.4360 -0.0184 101. (0.00015) RY*( 3)Cl 7 s( 0.00%)p 1.00( 89.77%)d 0.11( 10.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0187 0.9473 0.0000 0.3019 -0.1053 0.0000 0.0000 102. (0.00012) RY*( 4)Cl 7 s( 0.10%)p99.99( 42.53%)d99.99( 57.38%) 0.0000 0.0000 0.0001 0.0315 0.0000 0.0244 -0.3302 0.0000 0.0114 -0.5617 0.0000 0.0000 0.0000 0.3076 0.0000 0.0000 -0.6713 -0.1687 103. (0.00009) RY*( 5)Cl 7 s( 0.00%)p 1.00( 9.05%)d10.05( 90.95%) 104. (0.00005) RY*( 6)Cl 7 s( 2.05%)p17.99( 36.87%)d29.80( 61.08%) 105. (0.00001) RY*( 7)Cl 7 s( 0.00%)p 1.00( 1.26%)d78.38( 98.74%) 106. (0.00001) RY*( 8)Cl 7 s( 27.64%)p 0.87( 23.93%)d 1.75( 48.43%) 107. (0.00001) RY*( 9)Cl 7 s( 1.17%)p 4.63( 5.40%)d80.09( 93.44%) 108. (0.00044) RY*( 1)Cl 8 s( 68.04%)p 0.33( 22.38%)d 0.14( 9.58%) 0.0000 0.0000 -0.0015 0.8249 0.0000 -0.0086 0.3331 0.0000 -0.0032 0.3358 0.0000 0.0000 0.0000 0.3069 0.0000 0.0000 0.0233 -0.0331 109. (0.00015) RY*( 2)Cl 8 s( 1.03%)p67.53( 69.24%)d29.00( 29.73%) 0.0000 0.0000 -0.0016 0.1012 0.0000 -0.0094 -0.8033 0.0000 -0.0038 0.2170 0.0000 0.0000 0.0000 0.3269 0.0000 0.0000 0.4360 -0.0184 110. (0.00015) RY*( 3)Cl 8 s( 0.00%)p 1.00( 89.77%)d 0.11( 10.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0187 0.9473 0.0000 0.3019 0.1053 0.0000 0.0000 111. (0.00012) RY*( 4)Cl 8 s( 0.10%)p99.99( 42.53%)d99.99( 57.38%) 0.0000 0.0000 0.0001 0.0315 0.0000 0.0244 -0.3302 0.0000 -0.0114 0.5617 0.0000 0.0000 0.0000 -0.3076 0.0000 0.0000 -0.6713 -0.1687 112. (0.00009) RY*( 5)Cl 8 s( 0.00%)p 1.00( 9.05%)d10.05( 90.95%) 113. (0.00005) RY*( 6)Cl 8 s( 2.05%)p17.99( 36.87%)d29.80( 61.08%) 114. (0.00001) RY*( 7)Cl 8 s( 0.00%)p 1.00( 1.26%)d78.38( 98.74%) 115. (0.00001) RY*( 8)Cl 8 s( 27.64%)p 0.87( 23.93%)d 1.75( 48.43%) 116. (0.00001) RY*( 9)Cl 8 s( 1.17%)p 4.63( 5.40%)d80.09( 93.44%) 117. (0.13519) BD*( 1)Al 1 -Br 2 ( 85.60%) 0.9252*Al 1 s( 19.56%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 0.0007 -0.4416 -0.0251 0.0002 -0.5429 -0.0107 0.0000 0.0000 0.0000 0.0002 0.6907 0.0416 0.0000 0.1458 0.0000 -0.0828 -0.0515 ( 14.40%) -0.3794*Br 2 s( 18.74%)p 4.34( 81.26%) -0.4329 0.0028 0.7071 -0.0017 0.0000 0.0000 -0.5590 -0.0057 118. (0.13519) BD*( 1)Al 1 -Br 3 ( 85.60%) 0.9252*Al 1 s( 19.56%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 0.0007 -0.4416 -0.0251 0.0002 -0.5429 -0.0107 0.0000 0.0000 0.0000 -0.0002 -0.6907 -0.0416 0.0000 -0.1458 0.0000 -0.0828 -0.0515 ( 14.40%) -0.3794*Br 3 s( 18.74%)p 4.34( 81.26%) -0.4329 0.0028 0.7071 -0.0017 0.0000 0.0000 0.5590 0.0057 119. (0.08077) BD*( 1)Al 1 -Cl 7 ( 82.79%) 0.9099*Al 1 s( 30.44%)p 2.20( 66.93%)d 0.09( 2.63%) 0.0000 0.0000 0.5515 -0.0176 0.0000 -0.4277 -0.0240 0.0000 0.6958 0.0416 0.0000 0.0000 0.0000 -0.1190 0.0000 0.0000 -0.0851 -0.0696 ( 17.21%) -0.4149*Cl 7 s( 29.20%)p 2.42( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5403 0.0071 0.0000 0.4239 -0.0106 0.0000 -0.7245 0.0236 0.0000 0.0000 0.0000 -0.0392 0.0000 0.0000 -0.0225 -0.0256 120. (0.08077) BD*( 1)Al 1 -Cl 8 ( 82.79%) 0.9099*Al 1 s( 30.44%)p 2.20( 66.93%)d 0.09( 2.63%) 0.0000 0.0000 0.5515 -0.0176 0.0000 -0.4277 -0.0240 0.0000 -0.6958 -0.0416 0.0000 0.0000 0.0000 0.1190 0.0000 0.0000 -0.0851 -0.0696 ( 17.21%) -0.4149*Cl 8 s( 29.20%)p 2.42( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5403 0.0071 0.0000 0.4239 -0.0106 0.0000 0.7245 -0.0236 0.0000 0.0000 0.0000 0.0392 0.0000 0.0000 -0.0225 -0.0256 121. (0.13519) BD*( 1)Br 2 -Al 4 ( 14.40%) 0.3794*Br 2 s( 18.74%)p 4.34( 81.26%) -0.4329 0.0028 -0.7071 0.0017 0.0000 0.0000 -0.5590 -0.0057 ( 85.60%) -0.9252*Al 4 s( 19.56%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 0.0007 -0.4416 -0.0251 -0.0002 0.5429 0.0107 0.0000 0.0000 0.0000 0.0002 0.6907 0.0416 0.0000 -0.1458 0.0000 -0.0828 -0.0515 122. (0.13519) BD*( 1)Br 3 -Al 4 ( 14.40%) 0.3794*Br 3 s( 18.74%)p 4.34( 81.26%) -0.4329 0.0028 -0.7071 0.0017 0.0000 0.0000 0.5590 0.0057 ( 85.60%) -0.9252*Al 4 s( 19.56%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 0.0007 -0.4416 -0.0251 -0.0002 0.5429 0.0107 0.0000 0.0000 0.0000 -0.0002 -0.6907 -0.0416 0.0000 0.1458 0.0000 -0.0828 -0.0515 123. (0.08077) BD*( 1)Al 4 -Cl 5 ( 82.79%) 0.9099*Al 4 s( 30.44%)p 2.20( 66.93%)d 0.09( 2.63%) 0.0000 0.0000 0.5515 -0.0176 0.0000 0.4277 0.0240 0.0000 0.6958 0.0416 0.0000 0.0000 0.0000 0.1190 0.0000 0.0000 -0.0851 -0.0696 ( 17.21%) -0.4149*Cl 5 s( 29.20%)p 2.42( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5403 0.0071 0.0000 -0.4239 0.0106 0.0000 -0.7245 0.0236 0.0000 0.0000 0.0000 0.0392 0.0000 0.0000 -0.0225 -0.0256 124. (0.08077) BD*( 1)Al 4 -Cl 6 ( 82.79%) 0.9099*Al 4 s( 30.44%)p 2.20( 66.93%)d 0.09( 2.63%) 0.0000 0.0000 0.5515 -0.0176 0.0000 0.4277 0.0240 0.0000 -0.6958 -0.0416 0.0000 0.0000 0.0000 -0.1190 0.0000 0.0000 -0.0851 -0.0696 ( 17.21%) -0.4149*Cl 6 s( 29.20%)p 2.42( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5403 0.0071 0.0000 -0.4239 0.0106 0.0000 0.7245 -0.0236 0.0000 0.0000 0.0000 -0.0392 0.0000 0.0000 -0.0225 -0.0256 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 -Br 2 135.8 0.0 142.9 0.0 7.1 51.3 180.0 7.2 2. BD ( 1)Al 1 -Br 3 44.2 0.0 37.1 0.0 7.1 128.7 180.0 7.2 3. BD ( 1)Al 1 -Cl 7 90.0 119.1 90.0 121.5 2.4 90.0 300.5 1.4 4. BD ( 1)Al 1 -Cl 8 90.0 240.9 90.0 238.5 2.4 90.0 59.5 1.4 5. BD ( 1)Br 2 -Al 4 44.2 0.0 51.3 0.0 7.2 142.9 180.0 7.1 6. BD ( 1)Br 3 -Al 4 135.8 0.0 128.7 0.0 7.2 37.1 180.0 7.1 7. BD ( 1)Al 4 -Cl 5 90.0 60.9 90.0 58.5 2.4 90.0 239.5 1.4 8. BD ( 1)Al 4 -Cl 6 90.0 299.1 90.0 301.5 2.4 90.0 120.5 1.4 39. LP ( 1)Br 2 -- -- 180.0 0.0 -- -- -- -- 40. LP ( 2)Br 2 -- -- 90.0 90.0 -- -- -- -- 41. LP ( 1)Br 3 -- -- 0.0 0.0 -- -- -- -- 42. LP ( 2)Br 3 -- -- 90.0 90.0 -- -- -- -- 43. LP ( 1)Cl 5 -- -- 90.0 64.1 -- -- -- -- 44. LP ( 2)Cl 5 -- -- 90.0 331.0 -- -- -- -- 45. LP ( 3)Cl 5 -- -- 0.0 0.0 -- -- -- -- 46. LP ( 1)Cl 6 -- -- 90.0 295.9 -- -- -- -- 47. LP ( 2)Cl 6 -- -- 90.0 29.0 -- -- -- -- 48. LP ( 3)Cl 6 -- -- 0.0 0.0 -- -- -- -- 49. LP ( 1)Cl 7 -- -- 90.0 115.9 -- -- -- -- 50. LP ( 2)Cl 7 -- -- 90.0 209.0 -- -- -- -- 51. LP ( 3)Cl 7 -- -- 0.0 0.0 -- -- -- -- 52. LP ( 1)Cl 8 -- -- 90.0 244.1 -- -- -- -- 53. LP ( 2)Cl 8 -- -- 90.0 151.0 -- -- -- -- 54. LP ( 3)Cl 8 -- -- 0.0 0.0 -- -- -- -- 117. BD*( 1)Al 1 -Br 2 135.8 0.0 142.9 0.0 7.1 51.3 180.0 7.2 118. BD*( 1)Al 1 -Br 3 44.2 0.0 37.1 0.0 7.1 128.7 180.0 7.2 121. BD*( 1)Br 2 -Al 4 44.2 0.0 51.3 0.0 7.2 142.9 180.0 7.1 122. BD*( 1)Br 3 -Al 4 135.8 0.0 128.7 0.0 7.2 37.1 180.0 7.1 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Br 2 / 76. RY*( 5)Al 4 0.56 0.85 0.020 1. BD ( 1)Al 1 -Br 2 /118. BD*( 1)Al 1 -Br 3 3.08 0.54 0.037 1. BD ( 1)Al 1 -Br 2 /119. BD*( 1)Al 1 -Cl 7 1.84 0.64 0.031 1. BD ( 1)Al 1 -Br 2 /120. BD*( 1)Al 1 -Cl 8 1.84 0.64 0.031 1. BD ( 1)Al 1 -Br 2 /121. BD*( 1)Br 2 -Al 4 0.63 0.54 0.017 1. BD ( 1)Al 1 -Br 2 /122. BD*( 1)Br 3 -Al 4 2.10 0.54 0.031 1. BD ( 1)Al 1 -Br 2 /123. BD*( 1)Al 4 -Cl 5 0.52 0.64 0.016 1. BD ( 1)Al 1 -Br 2 /124. BD*( 1)Al 4 -Cl 6 0.52 0.64 0.016 2. BD ( 1)Al 1 -Br 3 / 76. RY*( 5)Al 4 0.56 0.85 0.020 2. BD ( 1)Al 1 -Br 3 /117. BD*( 1)Al 1 -Br 2 3.08 0.54 0.037 2. BD ( 1)Al 1 -Br 3 /119. BD*( 1)Al 1 -Cl 7 1.84 0.64 0.031 2. BD ( 1)Al 1 -Br 3 /120. BD*( 1)Al 1 -Cl 8 1.84 0.64 0.031 2. BD ( 1)Al 1 -Br 3 /121. BD*( 1)Br 2 -Al 4 2.10 0.54 0.031 2. BD ( 1)Al 1 -Br 3 /122. BD*( 1)Br 3 -Al 4 0.63 0.54 0.017 2. BD ( 1)Al 1 -Br 3 /123. BD*( 1)Al 4 -Cl 5 0.52 0.64 0.016 2. BD ( 1)Al 1 -Br 3 /124. BD*( 1)Al 4 -Cl 6 0.52 0.64 0.016 3. BD ( 1)Al 1 -Cl 7 / 57. RY*( 3)Al 1 0.90 1.22 0.030 3. BD ( 1)Al 1 -Cl 7 /117. BD*( 1)Al 1 -Br 2 1.77 0.73 0.033 3. BD ( 1)Al 1 -Cl 7 /118. BD*( 1)Al 1 -Br 3 1.77 0.73 0.033 3. BD ( 1)Al 1 -Cl 7 /120. BD*( 1)Al 1 -Cl 8 0.85 0.83 0.024 4. BD ( 1)Al 1 -Cl 8 / 57. RY*( 3)Al 1 0.90 1.22 0.030 4. BD ( 1)Al 1 -Cl 8 /117. BD*( 1)Al 1 -Br 2 1.77 0.73 0.033 4. BD ( 1)Al 1 -Cl 8 /118. BD*( 1)Al 1 -Br 3 1.77 0.73 0.033 4. BD ( 1)Al 1 -Cl 8 /119. BD*( 1)Al 1 -Cl 7 0.85 0.83 0.024 5. BD ( 1)Br 2 -Al 4 / 59. RY*( 5)Al 1 0.56 0.85 0.020 5. BD ( 1)Br 2 -Al 4 /117. BD*( 1)Al 1 -Br 2 0.63 0.54 0.017 5. BD ( 1)Br 2 -Al 4 /118. BD*( 1)Al 1 -Br 3 2.10 0.54 0.031 5. BD ( 1)Br 2 -Al 4 /119. BD*( 1)Al 1 -Cl 7 0.52 0.64 0.016 5. BD ( 1)Br 2 -Al 4 /120. BD*( 1)Al 1 -Cl 8 0.52 0.64 0.016 5. BD ( 1)Br 2 -Al 4 /122. BD*( 1)Br 3 -Al 4 3.08 0.54 0.037 5. BD ( 1)Br 2 -Al 4 /123. BD*( 1)Al 4 -Cl 5 1.84 0.64 0.031 5. BD ( 1)Br 2 -Al 4 /124. BD*( 1)Al 4 -Cl 6 1.84 0.64 0.031 6. BD ( 1)Br 3 -Al 4 / 59. RY*( 5)Al 1 0.56 0.85 0.020 6. BD ( 1)Br 3 -Al 4 /117. BD*( 1)Al 1 -Br 2 2.10 0.54 0.031 6. BD ( 1)Br 3 -Al 4 /118. BD*( 1)Al 1 -Br 3 0.63 0.54 0.017 6. BD ( 1)Br 3 -Al 4 /119. BD*( 1)Al 1 -Cl 7 0.52 0.64 0.016 6. BD ( 1)Br 3 -Al 4 /120. BD*( 1)Al 1 -Cl 8 0.52 0.64 0.016 6. BD ( 1)Br 3 -Al 4 /121. BD*( 1)Br 2 -Al 4 3.08 0.54 0.037 6. BD ( 1)Br 3 -Al 4 /123. BD*( 1)Al 4 -Cl 5 1.84 0.64 0.031 6. BD ( 1)Br 3 -Al 4 /124. BD*( 1)Al 4 -Cl 6 1.84 0.64 0.031 7. BD ( 1)Al 4 -Cl 5 / 74. RY*( 3)Al 4 0.90 1.22 0.030 7. BD ( 1)Al 4 -Cl 5 /121. BD*( 1)Br 2 -Al 4 1.77 0.73 0.033 7. BD ( 1)Al 4 -Cl 5 /122. BD*( 1)Br 3 -Al 4 1.77 0.73 0.033 7. BD ( 1)Al 4 -Cl 5 /124. BD*( 1)Al 4 -Cl 6 0.85 0.83 0.024 8. BD ( 1)Al 4 -Cl 6 / 74. RY*( 3)Al 4 0.90 1.22 0.030 8. BD ( 1)Al 4 -Cl 6 /121. BD*( 1)Br 2 -Al 4 1.77 0.73 0.033 8. BD ( 1)Al 4 -Cl 6 /122. BD*( 1)Br 3 -Al 4 1.77 0.73 0.033 8. BD ( 1)Al 4 -Cl 6 /123. BD*( 1)Al 4 -Cl 5 0.85 0.83 0.024 10. CR ( 2)Al 1 /121. BD*( 1)Br 2 -Al 4 0.60 4.79 0.049 10. CR ( 2)Al 1 /122. BD*( 1)Br 3 -Al 4 0.60 4.79 0.049 15. CR ( 2)Al 4 /117. BD*( 1)Al 1 -Br 2 0.60 4.79 0.049 15. CR ( 2)Al 4 /118. BD*( 1)Al 1 -Br 3 0.60 4.79 0.049 20. CR ( 2)Cl 5 / 72. RY*( 1)Al 4 0.62 10.40 0.072 20. CR ( 2)Cl 5 / 74. RY*( 3)Al 4 1.78 10.36 0.122 20. CR ( 2)Cl 5 / 77. RY*( 6)Al 4 0.56 10.14 0.067 25. CR ( 2)Cl 6 / 72. RY*( 1)Al 4 0.62 10.40 0.072 25. CR ( 2)Cl 6 / 74. RY*( 3)Al 4 1.78 10.36 0.122 25. CR ( 2)Cl 6 / 77. RY*( 6)Al 4 0.56 10.14 0.067 30. CR ( 2)Cl 7 / 55. RY*( 1)Al 1 0.62 10.40 0.072 30. CR ( 2)Cl 7 / 57. RY*( 3)Al 1 1.78 10.36 0.122 30. CR ( 2)Cl 7 / 60. RY*( 6)Al 1 0.56 10.14 0.067 35. CR ( 2)Cl 8 / 55. RY*( 1)Al 1 0.62 10.40 0.072 35. CR ( 2)Cl 8 / 57. RY*( 3)Al 1 1.78 10.36 0.122 35. CR ( 2)Cl 8 / 60. RY*( 6)Al 1 0.56 10.14 0.067 39. LP ( 1)Br 2 / 56. RY*( 2)Al 1 1.31 1.10 0.034 39. LP ( 1)Br 2 / 64. RY*( 1)Br 2 0.93 8.97 0.082 39. LP ( 1)Br 2 / 67. RY*( 4)Br 2 0.94 11.90 0.095 39. LP ( 1)Br 2 / 73. RY*( 2)Al 4 1.31 1.10 0.034 40. LP ( 2)Br 2 /119. BD*( 1)Al 1 -Cl 7 2.66 0.46 0.031 40. LP ( 2)Br 2 /120. BD*( 1)Al 1 -Cl 8 2.66 0.46 0.031 40. LP ( 2)Br 2 /123. BD*( 1)Al 4 -Cl 5 2.66 0.46 0.031 40. LP ( 2)Br 2 /124. BD*( 1)Al 4 -Cl 6 2.66 0.46 0.031 41. LP ( 1)Br 3 / 56. RY*( 2)Al 1 1.31 1.10 0.034 41. LP ( 1)Br 3 / 68. RY*( 1)Br 3 0.93 8.97 0.082 41. LP ( 1)Br 3 / 71. RY*( 4)Br 3 0.94 11.90 0.095 41. LP ( 1)Br 3 / 73. RY*( 2)Al 4 1.31 1.10 0.034 42. LP ( 2)Br 3 /119. BD*( 1)Al 1 -Cl 7 2.66 0.46 0.031 42. LP ( 2)Br 3 /120. BD*( 1)Al 1 -Cl 8 2.66 0.46 0.031 42. LP ( 2)Br 3 /123. BD*( 1)Al 4 -Cl 5 2.66 0.46 0.031 42. LP ( 2)Br 3 /124. BD*( 1)Al 4 -Cl 6 2.66 0.46 0.031 43. LP ( 1)Cl 5 / 72. RY*( 1)Al 4 0.76 1.42 0.029 43. LP ( 1)Cl 5 / 74. RY*( 3)Al 4 2.04 1.38 0.047 43. LP ( 1)Cl 5 / 76. RY*( 5)Al 4 0.50 1.21 0.022 43. LP ( 1)Cl 5 / 77. RY*( 6)Al 4 0.91 1.16 0.029 43. LP ( 1)Cl 5 /124. BD*( 1)Al 4 -Cl 6 1.10 0.99 0.030 44. LP ( 2)Cl 5 / 72. RY*( 1)Al 4 2.55 0.87 0.043 44. LP ( 2)Cl 5 / 74. RY*( 3)Al 4 0.51 0.83 0.019 44. LP ( 2)Cl 5 /121. BD*( 1)Br 2 -Al 4 3.30 0.34 0.031 44. LP ( 2)Cl 5 /122. BD*( 1)Br 3 -Al 4 3.30 0.34 0.031 44. LP ( 2)Cl 5 /124. BD*( 1)Al 4 -Cl 6 6.26 0.45 0.047 45. LP ( 3)Cl 5 / 73. RY*( 2)Al 4 1.92 0.84 0.036 45. LP ( 3)Cl 5 / 75. RY*( 4)Al 4 2.02 0.79 0.036 45. LP ( 3)Cl 5 /121. BD*( 1)Br 2 -Al 4 6.71 0.34 0.044 45. LP ( 3)Cl 5 /122. BD*( 1)Br 3 -Al 4 6.71 0.34 0.044 46. LP ( 1)Cl 6 / 72. RY*( 1)Al 4 0.76 1.42 0.029 46. LP ( 1)Cl 6 / 74. RY*( 3)Al 4 2.04 1.38 0.047 46. LP ( 1)Cl 6 / 76. RY*( 5)Al 4 0.50 1.21 0.022 46. LP ( 1)Cl 6 / 77. RY*( 6)Al 4 0.91 1.16 0.029 46. LP ( 1)Cl 6 /123. BD*( 1)Al 4 -Cl 5 1.10 0.99 0.030 47. LP ( 2)Cl 6 / 72. RY*( 1)Al 4 2.55 0.87 0.043 47. LP ( 2)Cl 6 / 74. RY*( 3)Al 4 0.51 0.83 0.019 47. LP ( 2)Cl 6 /121. BD*( 1)Br 2 -Al 4 3.30 0.34 0.031 47. LP ( 2)Cl 6 /122. BD*( 1)Br 3 -Al 4 3.30 0.34 0.031 47. LP ( 2)Cl 6 /123. BD*( 1)Al 4 -Cl 5 6.26 0.45 0.047 48. LP ( 3)Cl 6 / 73. RY*( 2)Al 4 1.92 0.84 0.036 48. LP ( 3)Cl 6 / 75. RY*( 4)Al 4 2.02 0.79 0.036 48. LP ( 3)Cl 6 /121. BD*( 1)Br 2 -Al 4 6.71 0.34 0.044 48. LP ( 3)Cl 6 /122. BD*( 1)Br 3 -Al 4 6.71 0.34 0.044 49. LP ( 1)Cl 7 / 55. RY*( 1)Al 1 0.76 1.42 0.029 49. LP ( 1)Cl 7 / 57. RY*( 3)Al 1 2.04 1.38 0.047 49. LP ( 1)Cl 7 / 59. RY*( 5)Al 1 0.50 1.21 0.022 49. LP ( 1)Cl 7 / 60. RY*( 6)Al 1 0.91 1.16 0.029 49. LP ( 1)Cl 7 /120. BD*( 1)Al 1 -Cl 8 1.10 0.99 0.030 50. LP ( 2)Cl 7 / 55. RY*( 1)Al 1 2.55 0.87 0.043 50. LP ( 2)Cl 7 / 57. RY*( 3)Al 1 0.51 0.83 0.019 50. LP ( 2)Cl 7 /117. BD*( 1)Al 1 -Br 2 3.30 0.34 0.031 50. LP ( 2)Cl 7 /118. BD*( 1)Al 1 -Br 3 3.30 0.34 0.031 50. LP ( 2)Cl 7 /120. BD*( 1)Al 1 -Cl 8 6.26 0.45 0.047 51. LP ( 3)Cl 7 / 56. RY*( 2)Al 1 1.92 0.84 0.036 51. LP ( 3)Cl 7 / 58. RY*( 4)Al 1 2.02 0.79 0.036 51. LP ( 3)Cl 7 /117. BD*( 1)Al 1 -Br 2 6.71 0.34 0.044 51. LP ( 3)Cl 7 /118. BD*( 1)Al 1 -Br 3 6.71 0.34 0.044 52. LP ( 1)Cl 8 / 55. RY*( 1)Al 1 0.76 1.42 0.029 52. LP ( 1)Cl 8 / 57. RY*( 3)Al 1 2.04 1.38 0.047 52. LP ( 1)Cl 8 / 59. RY*( 5)Al 1 0.50 1.21 0.022 52. LP ( 1)Cl 8 / 60. RY*( 6)Al 1 0.91 1.16 0.029 52. LP ( 1)Cl 8 /119. BD*( 1)Al 1 -Cl 7 1.10 0.99 0.030 53. LP ( 2)Cl 8 / 55. RY*( 1)Al 1 2.55 0.87 0.043 53. LP ( 2)Cl 8 / 57. RY*( 3)Al 1 0.51 0.83 0.019 53. LP ( 2)Cl 8 /117. BD*( 1)Al 1 -Br 2 3.30 0.34 0.031 53. LP ( 2)Cl 8 /118. BD*( 1)Al 1 -Br 3 3.30 0.34 0.031 53. LP ( 2)Cl 8 /119. BD*( 1)Al 1 -Cl 7 6.26 0.45 0.047 54. LP ( 3)Cl 8 / 56. RY*( 2)Al 1 1.92 0.84 0.036 54. LP ( 3)Cl 8 / 58. RY*( 4)Al 1 2.02 0.79 0.036 54. LP ( 3)Cl 8 /117. BD*( 1)Al 1 -Br 2 6.71 0.34 0.044 54. LP ( 3)Cl 8 /118. BD*( 1)Al 1 -Br 3 6.71 0.34 0.044 117. BD*( 1)Al 1 -Br 2 / 56. RY*( 2)Al 1 0.87 0.50 0.066 117. BD*( 1)Al 1 -Br 2 / 64. RY*( 1)Br 2 0.89 8.37 0.295 117. BD*( 1)Al 1 -Br 2 / 67. RY*( 4)Br 2 0.72 11.30 0.310 117. BD*( 1)Al 1 -Br 2 /119. BD*( 1)Al 1 -Cl 7 1.88 0.10 0.038 117. BD*( 1)Al 1 -Br 2 /120. BD*( 1)Al 1 -Cl 8 1.88 0.10 0.038 118. BD*( 1)Al 1 -Br 3 / 56. RY*( 2)Al 1 0.87 0.50 0.066 118. BD*( 1)Al 1 -Br 3 / 68. RY*( 1)Br 3 0.89 8.37 0.295 118. BD*( 1)Al 1 -Br 3 / 71. RY*( 4)Br 3 0.72 11.30 0.310 118. BD*( 1)Al 1 -Br 3 /119. BD*( 1)Al 1 -Cl 7 1.88 0.10 0.038 118. BD*( 1)Al 1 -Br 3 /120. BD*( 1)Al 1 -Cl 8 1.88 0.10 0.038 121. BD*( 1)Br 2 -Al 4 / 64. RY*( 1)Br 2 0.89 8.37 0.295 121. BD*( 1)Br 2 -Al 4 / 67. RY*( 4)Br 2 0.72 11.30 0.310 121. BD*( 1)Br 2 -Al 4 / 73. RY*( 2)Al 4 0.87 0.50 0.066 121. BD*( 1)Br 2 -Al 4 /123. BD*( 1)Al 4 -Cl 5 1.88 0.10 0.038 121. BD*( 1)Br 2 -Al 4 /124. BD*( 1)Al 4 -Cl 6 1.88 0.10 0.038 122. BD*( 1)Br 3 -Al 4 / 68. RY*( 1)Br 3 0.89 8.37 0.295 122. BD*( 1)Br 3 -Al 4 / 71. RY*( 4)Br 3 0.72 11.30 0.310 122. BD*( 1)Br 3 -Al 4 / 73. RY*( 2)Al 4 0.87 0.50 0.066 122. BD*( 1)Br 3 -Al 4 /123. BD*( 1)Al 4 -Cl 5 1.88 0.10 0.038 122. BD*( 1)Br 3 -Al 4 /124. BD*( 1)Al 4 -Cl 6 1.88 0.10 0.038 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Br 2 1.96182 -0.53367 118(g),122(v),119(g),120(g) 121(g),76(v),123(v),124(v) 2. BD ( 1)Al 1 -Br 3 1.96182 -0.53367 117(g),121(v),119(g),120(g) 122(g),76(v),123(v),124(v) 3. BD ( 1)Al 1 -Cl 7 1.97622 -0.73014 117(g),118(g),57(g),120(g) 4. BD ( 1)Al 1 -Cl 8 1.97622 -0.73014 117(g),118(g),57(g),119(g) 5. BD ( 1)Br 2 -Al 4 1.96182 -0.53367 122(g),118(v),123(g),124(g) 117(g),59(v),119(v),120(v) 6. BD ( 1)Br 3 -Al 4 1.96182 -0.53367 121(g),117(v),123(g),124(g) 118(g),59(v),119(v),120(v) 7. BD ( 1)Al 4 -Cl 5 1.97622 -0.73014 121(g),122(g),74(g),124(g) 8. BD ( 1)Al 4 -Cl 6 1.97622 -0.73014 121(g),122(g),74(g),123(g) 9. CR ( 1)Al 1 2.00000 -55.58464 10. CR ( 2)Al 1 1.99962 -4.78857 121(v),122(v) 11. CR ( 3)Al 1 1.99994 -2.79874 12. CR ( 4)Al 1 1.99997 -2.79516 13. CR ( 5)Al 1 1.99993 -2.80048 14. CR ( 1)Al 4 2.00000 -55.58464 15. CR ( 2)Al 4 1.99962 -4.78857 117(v),118(v) 16. CR ( 3)Al 4 1.99994 -2.79874 17. CR ( 4)Al 4 1.99997 -2.79516 18. CR ( 5)Al 4 1.99993 -2.80048 19. CR ( 1)Cl 5 2.00000 -100.78226 20. CR ( 2)Cl 5 1.99977 -9.87112 74(v),72(v),77(v) 21. CR ( 3)Cl 5 1.99997 -7.22320 22. CR ( 4)Cl 5 1.99995 -7.22537 23. CR ( 5)Cl 5 1.99999 -7.22227 24. CR ( 1)Cl 6 2.00000 -100.78226 25. CR ( 2)Cl 6 1.99977 -9.87112 74(v),72(v),77(v) 26. CR ( 3)Cl 6 1.99997 -7.22320 27. CR ( 4)Cl 6 1.99995 -7.22537 28. CR ( 5)Cl 6 1.99999 -7.22227 29. CR ( 1)Cl 7 2.00000 -100.78226 30. CR ( 2)Cl 7 1.99977 -9.87112 57(v),55(v),60(v) 31. CR ( 3)Cl 7 1.99997 -7.22320 32. CR ( 4)Cl 7 1.99995 -7.22537 33. CR ( 5)Cl 7 1.99999 -7.22227 34. CR ( 1)Cl 8 2.00000 -100.78226 35. CR ( 2)Cl 8 1.99977 -9.87112 57(v),55(v),60(v) 36. CR ( 3)Cl 8 1.99997 -7.22320 37. CR ( 4)Cl 8 1.99995 -7.22537 38. CR ( 5)Cl 8 1.99999 -7.22227 39. LP ( 1)Br 2 1.97898 -0.60039 56(v),73(v),67(g),64(g) 40. LP ( 2)Br 2 1.94911 -0.35545 119(v),120(v),123(v),124(v) 41. LP ( 1)Br 3 1.97898 -0.60039 56(v),73(v),71(g),68(g) 42. LP ( 2)Br 3 1.94911 -0.35545 119(v),120(v),123(v),124(v) 43. LP ( 1)Cl 5 1.98280 -0.89002 74(v),124(v),77(v),72(v) 76(v) 44. LP ( 2)Cl 5 1.93052 -0.34251 124(v),121(v),122(v),72(v) 74(v) 45. LP ( 3)Cl 5 1.92401 -0.34270 121(v),122(v),75(v),73(v) 46. LP ( 1)Cl 6 1.98280 -0.89002 74(v),123(v),77(v),72(v) 76(v) 47. LP ( 2)Cl 6 1.93052 -0.34251 123(v),121(v),122(v),72(v) 74(v) 48. LP ( 3)Cl 6 1.92401 -0.34270 121(v),122(v),75(v),73(v) 49. LP ( 1)Cl 7 1.98280 -0.89002 57(v),120(v),60(v),55(v) 59(v) 50. LP ( 2)Cl 7 1.93052 -0.34251 120(v),117(v),118(v),55(v) 57(v) 51. LP ( 3)Cl 7 1.92401 -0.34270 117(v),118(v),58(v),56(v) 52. LP ( 1)Cl 8 1.98280 -0.89002 57(v),119(v),60(v),55(v) 59(v) 53. LP ( 2)Cl 8 1.93052 -0.34251 119(v),117(v),118(v),55(v) 57(v) 54. LP ( 3)Cl 8 1.92401 -0.34270 117(v),118(v),58(v),56(v) 55. RY*( 1)Al 1 0.02350 0.52745 56. RY*( 2)Al 1 0.02118 0.49670 57. RY*( 3)Al 1 0.01920 0.48806 58. RY*( 4)Al 1 0.00952 0.45205 59. RY*( 5)Al 1 0.00409 0.31747 60. RY*( 6)Al 1 0.00410 0.26746 61. RY*( 7)Al 1 0.00324 0.21686 62. RY*( 8)Al 1 0.00204 0.34934 63. RY*( 9)Al 1 0.00101 0.22479 64. RY*( 1)Br 2 0.00026 8.36834 65. RY*( 2)Br 2 0.00013 0.54973 66. RY*( 3)Br 2 0.00008 0.65758 67. RY*( 4)Br 2 0.00000 11.29697 68. RY*( 1)Br 3 0.00026 8.36834 69. RY*( 2)Br 3 0.00013 0.54973 70. RY*( 3)Br 3 0.00008 0.65758 71. RY*( 4)Br 3 0.00000 11.29697 72. RY*( 1)Al 4 0.02350 0.52745 73. RY*( 2)Al 4 0.02118 0.49670 74. RY*( 3)Al 4 0.01920 0.48806 75. RY*( 4)Al 4 0.00952 0.45205 76. RY*( 5)Al 4 0.00409 0.31747 77. RY*( 6)Al 4 0.00410 0.26746 78. RY*( 7)Al 4 0.00324 0.21686 79. RY*( 8)Al 4 0.00204 0.34934 80. RY*( 9)Al 4 0.00101 0.22479 81. RY*( 1)Cl 5 0.00044 0.82444 82. RY*( 2)Cl 5 0.00015 0.57992 83. RY*( 3)Cl 5 0.00015 0.56653 84. RY*( 4)Cl 5 0.00012 0.80646 85. RY*( 5)Cl 5 0.00009 0.80399 86. RY*( 6)Cl 5 0.00005 0.66005 87. RY*( 7)Cl 5 0.00001 0.85372 88. RY*( 8)Cl 5 0.00001 0.72478 89. RY*( 9)Cl 5 0.00001 0.83619 90. RY*( 1)Cl 6 0.00044 0.82444 91. RY*( 2)Cl 6 0.00015 0.57992 92. RY*( 3)Cl 6 0.00015 0.56653 93. RY*( 4)Cl 6 0.00012 0.80646 94. RY*( 5)Cl 6 0.00009 0.80399 95. RY*( 6)Cl 6 0.00005 0.66005 96. RY*( 7)Cl 6 0.00001 0.85372 97. RY*( 8)Cl 6 0.00001 0.72478 98. RY*( 9)Cl 6 0.00001 0.83619 99. RY*( 1)Cl 7 0.00044 0.82444 100. RY*( 2)Cl 7 0.00015 0.57992 101. RY*( 3)Cl 7 0.00015 0.56653 102. RY*( 4)Cl 7 0.00012 0.80646 103. RY*( 5)Cl 7 0.00009 0.80399 104. RY*( 6)Cl 7 0.00005 0.66005 105. RY*( 7)Cl 7 0.00001 0.85372 106. RY*( 8)Cl 7 0.00001 0.72478 107. RY*( 9)Cl 7 0.00001 0.83619 108. RY*( 1)Cl 8 0.00044 0.82444 109. RY*( 2)Cl 8 0.00015 0.57992 110. RY*( 3)Cl 8 0.00015 0.56653 111. RY*( 4)Cl 8 0.00012 0.80646 112. RY*( 5)Cl 8 0.00009 0.80399 113. RY*( 6)Cl 8 0.00005 0.66005 114. RY*( 7)Cl 8 0.00001 0.85372 115. RY*( 8)Cl 8 0.00001 0.72478 116. RY*( 9)Cl 8 0.00001 0.83619 117. BD*( 1)Al 1 -Br 2 0.13519 0.00163 118(g),122(v),121(g),119(g) 120(g),64(g),56(g),67(g) 118. BD*( 1)Al 1 -Br 3 0.13519 0.00163 117(g),121(v),122(g),119(g) 120(g),68(g),56(g),71(g) 119. BD*( 1)Al 1 -Cl 7 0.08077 0.10362 120. BD*( 1)Al 1 -Cl 8 0.08077 0.10362 121. BD*( 1)Br 2 -Al 4 0.13519 0.00163 122(g),118(v),117(g),123(g) 124(g),64(g),73(g),67(g) 122. BD*( 1)Br 3 -Al 4 0.13519 0.00163 121(g),117(v),118(g),123(g) 124(g),68(g),73(g),71(g) 123. BD*( 1)Al 4 -Cl 5 0.08077 0.10362 124. BD*( 1)Al 4 -Cl 6 0.08077 0.10362 ------------------------------- Total Lewis 162.95534 ( 99.3630%) Valence non-Lewis 0.86384 ( 0.5267%) Rydberg non-Lewis 0.18082 ( 0.1103%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-SKCH-135-005|FOpt|RB3LYP|Gen|Al2Br2Cl4|MG4417|14 -May-2019|0||# opt freq b3lyp/gen pop=(nbo,full) geom=connectivity gfi nput pseudo=read||br_bridge_opt_freq||0,1|Al,-1.7338335492,0.,0.|Br,0. ,1.7858954526,0.|Br,0.,-1.7858954526,0.|Al,1.7338335492,0.,0.|Cl,2.752 9654205,0.,1.828675967|Cl,2.7529654205,0.,-1.828675967|Cl,-2.752965420 5,0.,1.828675967|Cl,-2.7529654205,0.,-1.828675967||Version=EM64W-G09Re vD.01|State=1-AG|HF=-2352.4063078|RMSD=4.018e-009|RMSF=2.872e-005|Dipo le=0.,0.,0.|Quadrupole=-3.2406782,5.3314755,-2.0907973,0.,0.,0.|PG=D02 H [C2(Al1.Al1),C2"(Br1.Br1),SG"(Cl4)]||@ I WANT IT ALL - RICH, THIN, AND CHOCOLATE. Job cpu time: 0 days 0 hours 2 minutes 6.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue May 14 16:11:49 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: "\\icnas4.cc.ic.ac.uk\mg4417\Documents\Year 2 Labs\Term 3 Inorganic\Project\Pseudo_Br_only\Br Bridge\br_bridge_opt_freq.chk" ------------------ br_bridge_opt_freq ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Al,0,-1.7338335492,0.,0. Br,0,0.,1.7858954526,0. Br,0,0.,-1.7858954526,0. Al,0,1.7338335492,0.,0. Cl,0,2.7529654205,0.,1.828675967 Cl,0,2.7529654205,0.,-1.828675967 Cl,0,-2.7529654205,0.,1.828675967 Cl,0,-2.7529654205,0.,-1.828675967 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.4891 calculate D2E/DX2 analytically ! ! R2 R(1,3) 2.4891 calculate D2E/DX2 analytically ! ! R3 R(1,7) 2.0935 calculate D2E/DX2 analytically ! ! R4 R(1,8) 2.0935 calculate D2E/DX2 analytically ! ! R5 R(2,4) 2.4891 calculate D2E/DX2 analytically ! ! R6 R(3,4) 2.4891 calculate D2E/DX2 analytically ! ! R7 R(4,5) 2.0935 calculate D2E/DX2 analytically ! ! R8 R(4,6) 2.0935 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 91.6949 calculate D2E/DX2 analytically ! ! A2 A(2,1,7) 109.822 calculate D2E/DX2 analytically ! ! A3 A(2,1,8) 109.822 calculate D2E/DX2 analytically ! ! A4 A(3,1,7) 109.822 calculate D2E/DX2 analytically ! ! A5 A(3,1,8) 109.822 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 121.7376 calculate D2E/DX2 analytically ! ! A7 A(1,2,4) 88.3051 calculate D2E/DX2 analytically ! ! A8 A(1,3,4) 88.3051 calculate D2E/DX2 analytically ! ! A9 A(2,4,3) 91.6949 calculate D2E/DX2 analytically ! ! A10 A(2,4,5) 109.822 calculate D2E/DX2 analytically ! ! A11 A(2,4,6) 109.822 calculate D2E/DX2 analytically ! ! A12 A(3,4,5) 109.822 calculate D2E/DX2 analytically ! ! A13 A(3,4,6) 109.822 calculate D2E/DX2 analytically ! ! A14 A(5,4,6) 121.7376 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,4) 0.0 calculate D2E/DX2 analytically ! ! D2 D(7,1,2,4) 111.7945 calculate D2E/DX2 analytically ! ! D3 D(8,1,2,4) -111.7945 calculate D2E/DX2 analytically ! ! D4 D(2,1,3,4) 0.0 calculate D2E/DX2 analytically ! ! D5 D(7,1,3,4) -111.7945 calculate D2E/DX2 analytically ! ! D6 D(8,1,3,4) 111.7945 calculate D2E/DX2 analytically ! ! D7 D(1,2,4,3) 0.0 calculate D2E/DX2 analytically ! ! D8 D(1,2,4,5) -111.7945 calculate D2E/DX2 analytically ! ! D9 D(1,2,4,6) 111.7945 calculate D2E/DX2 analytically ! ! D10 D(1,3,4,2) 0.0 calculate D2E/DX2 analytically ! ! D11 D(1,3,4,5) 111.7945 calculate D2E/DX2 analytically ! ! D12 D(1,3,4,6) -111.7945 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 -1.733834 0.000000 0.000000 2 35 0 0.000000 1.785895 0.000000 3 35 0 0.000000 -1.785895 0.000000 4 13 0 1.733834 0.000000 0.000000 5 17 0 2.752965 0.000000 1.828676 6 17 0 2.752965 0.000000 -1.828676 7 17 0 -2.752965 0.000000 1.828676 8 17 0 -2.752965 0.000000 -1.828676 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Br 2.489096 0.000000 3 Br 2.489096 3.571791 0.000000 4 Al 3.467667 2.489096 2.489096 0.000000 5 Cl 4.845144 3.756634 3.756634 2.093486 0.000000 6 Cl 4.845144 3.756634 3.756634 2.093486 3.657352 7 Cl 2.093486 3.756634 3.756634 4.845144 5.505931 8 Cl 2.093486 3.756634 3.756634 4.845144 6.609954 6 7 8 6 Cl 0.000000 7 Cl 6.609954 0.000000 8 Cl 5.505931 3.657352 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.733834 0.000000 0.000000 2 35 0 0.000000 0.000000 -1.785895 3 35 0 0.000000 0.000000 1.785895 4 13 0 1.733834 0.000000 0.000000 5 17 0 2.752965 1.828676 0.000000 6 17 0 2.752965 -1.828676 0.000000 7 17 0 -2.752965 1.828676 0.000000 8 17 0 -2.752965 -1.828676 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5203875 0.2990295 0.2928510 Basis read from chk: "\\icnas4.cc.ic.ac.uk\mg4417\Documents\Year 2 Labs\Term 3 I norganic\Project\Pseudo_Br_only\Br Bridge\br_bridge_opt_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 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 3 0 S 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 **** 4 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 5 0 S 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 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 **** 8 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 **** There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 749.9938387237 Hartrees. Warning! Br atom 2 may be hypervalent but has no d functions. Warning! Br atom 3 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 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. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.80D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\mg4417\Documents\Year 2 Labs\Term 3 Inorganic\Project\Pseudo_Br_only\Br Bridge\br_bridge_opt_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 (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (B3U) (B1U) (B3U) (AG) (B2G) (B2U) (B1G) (AG) (B2G) (B3U) (B1U) (B2U) (AG) (B1G) (B3U) (AG) (B1G) (B2U) (AG) (B3G) (B3U) (AU) (B3U) (B2G) (B1U) (B3G) (AG) (AU) (B2U) (B1G) (AG) (B1U) (B3U) (B2G) (B3G) (B2U) (B3U) (AG) (B1G) (B2U) (B2G) (B1U) (B3U) (B2U) (AG) (B1G) (B3U) (AU) (B2U) (B3G) (B1G) (B2G) (B1U) (AG) (B3U) (B2U) (B1G) (B1U) (B2G) (AU) (B3G) (AG) (B3U) (AG) (B3U) (B1G) (B2U) (B1U) (AG) Keep R1 ints in memory in symmetry-blocked form, NReq=33987380. 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) = -2352.40630785 A.U. after 1 cycles NFock= 1 Conv=0.79D-09 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 124 NBasis= 124 NAE= 54 NBE= 54 NFC= 0 NFV= 0 NROrb= 124 NOA= 54 NOB= 54 NVA= 70 NVB= 70 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. 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=33919028. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 3.15D-14 8.33D-09 XBig12= 9.52D+01 3.63D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 3.15D-14 8.33D-09 XBig12= 1.07D+01 8.50D-01. 12 vectors produced by pass 2 Test12= 3.15D-14 8.33D-09 XBig12= 2.40D-01 1.39D-01. 12 vectors produced by pass 3 Test12= 3.15D-14 8.33D-09 XBig12= 1.98D-02 2.95D-02. 12 vectors produced by pass 4 Test12= 3.15D-14 8.33D-09 XBig12= 1.92D-04 4.16D-03. 12 vectors produced by pass 5 Test12= 3.15D-14 8.33D-09 XBig12= 7.09D-07 1.85D-04. 12 vectors produced by pass 6 Test12= 3.15D-14 8.33D-09 XBig12= 2.05D-09 7.63D-06. 6 vectors produced by pass 7 Test12= 3.15D-14 8.33D-09 XBig12= 6.83D-12 5.84D-07. 3 vectors produced by pass 8 Test12= 3.15D-14 8.33D-09 XBig12= 1.98D-14 4.16D-08. InvSVY: IOpt=1 It= 1 EMax= 1.84D-15 Solved reduced A of dimension 93 with 12 vectors. Isotropic polarizability for W= 0.000000 107.05 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 (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (B3U) (B1U) (B3U) (AG) (B2G) (B2U) (B1G) (AG) (B2G) (B3U) (B1U) (B2U) (AG) (B1G) (B3U) (AG) (B1G) (B2U) (AG) (B3G) (B3U) (AU) (B3U) (B2G) (B1U) (B3G) (AG) (AU) (B2U) (B1G) (AG) (B1U) (B3U) (B2G) (B3G) (B2U) (B3U) (AG) (B1G) (B2U) (B2G) (B1U) (B3U) (B2U) (AG) (B1G) (B3U) (AU) (B2U) (B3G) (B1G) (B2G) (B1U) (AG) (B3U) (B2U) (B1G) (B1U) (B2G) (AU) (B3G) (AG) (B3U) (AG) (B3U) (B1G) (B2U) (B1U) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.53735-101.53734-101.53733-101.53733 -56.15905 Alpha occ. eigenvalues -- -56.15905 -9.47114 -9.47112 -9.47109 -9.47109 Alpha occ. eigenvalues -- -7.23077 -7.23077 -7.23075 -7.23075 -7.22606 Alpha occ. eigenvalues -- -7.22606 -7.22604 -7.22603 -7.22587 -7.22585 Alpha occ. eigenvalues -- -7.22585 -7.22584 -4.24814 -4.24814 -2.80225 Alpha occ. eigenvalues -- -2.80225 -2.80142 -2.80142 -2.79925 -2.79924 Alpha occ. eigenvalues -- -0.85446 -0.84201 -0.83146 -0.83134 -0.83028 Alpha occ. eigenvalues -- -0.82361 -0.49400 -0.48449 -0.43062 -0.42577 Alpha occ. eigenvalues -- -0.41812 -0.40559 -0.40320 -0.38047 -0.37062 Alpha occ. eigenvalues -- -0.36918 -0.35835 -0.35661 -0.35471 -0.34942 Alpha occ. eigenvalues -- -0.34691 -0.34238 -0.33789 -0.33500 Alpha virt. eigenvalues -- -0.06866 -0.06242 -0.03022 0.01473 0.01678 Alpha virt. eigenvalues -- 0.02759 0.02924 0.04708 0.08943 0.11973 Alpha virt. eigenvalues -- 0.13534 0.14950 0.16249 0.17932 0.18187 Alpha virt. eigenvalues -- 0.21428 0.32024 0.32839 0.32973 0.33803 Alpha virt. eigenvalues -- 0.34032 0.34118 0.34780 0.41237 0.43203 Alpha virt. eigenvalues -- 0.43423 0.43577 0.45084 0.45512 0.46129 Alpha virt. eigenvalues -- 0.48469 0.50121 0.50688 0.53931 0.55139 Alpha virt. eigenvalues -- 0.55988 0.57298 0.59706 0.60595 0.61073 Alpha virt. eigenvalues -- 0.61899 0.62568 0.62891 0.64006 0.67436 Alpha virt. eigenvalues -- 0.68123 0.68424 0.79570 0.84947 0.85003 Alpha virt. eigenvalues -- 0.85080 0.85220 0.85303 0.85405 0.85561 Alpha virt. eigenvalues -- 0.86535 0.89333 0.90272 0.91716 0.92676 Alpha virt. eigenvalues -- 0.94961 0.95379 0.98988 1.01988 1.20462 Alpha virt. eigenvalues -- 1.21255 1.27169 1.27696 19.05623 19.81369 Molecular Orbital Coefficients: 1 2 3 4 5 (B1G)--O (B3U)--O (AG)--O (B2U)--O (AG)--O Eigenvalues -- -101.53735-101.53734-101.53733-101.53733 -56.15905 1 1 Al 1S 0.00000 0.00000 0.00000 0.00000 0.70514 2 2S 0.00000 -0.00005 -0.00003 0.00000 0.00774 3 2PX 0.00000 -0.00001 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0.00000 0.00000 0.22315 0.00000 119 4PZ -0.01626 0.00000 0.00000 0.00000 0.33347 120 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 121 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 122 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 123 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 124 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 116 117 118 119 120 116 4S 0.24136 117 4PX 0.00000 0.23122 118 4PY 0.00000 0.00000 0.15192 119 4PZ 0.00000 0.00000 0.00000 0.28573 120 5D 0 0.00000 0.00000 0.00000 0.00000 0.00062 121 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 122 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 123 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 124 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 121 122 123 124 121 5D+1 0.00032 122 5D-1 0.00000 0.00089 123 5D+2 0.00000 0.00000 0.00136 124 5D-2 0.00000 0.00000 0.00000 0.00169 Gross orbital populations: 1 1 1 Al 1S 1.99970 2 2S 1.99563 3 2PX 1.98736 4 2PY 1.98852 5 2PZ 1.98723 6 3S 0.83023 7 3PX 0.42117 8 3PY 0.51065 9 3PZ 0.34423 10 4S -0.02765 11 4PX 0.05894 12 4PY 0.03881 13 4PZ 0.04675 14 5D 0 0.03803 15 5D+1 0.07205 16 5D-1 0.04862 17 5D+2 0.08348 18 5D-2 0.08571 19 2 Br 1S 0.48297 20 2S 1.48983 21 3PX 0.88738 22 3PY 1.01214 23 3PZ 0.90891 24 4PX 0.69391 25 4PY 0.90879 26 4PZ 0.73994 27 3 Br 1S 0.48297 28 2S 1.48983 29 3PX 0.88738 30 3PY 1.01214 31 3PZ 0.90891 32 4PX 0.69391 33 4PY 0.90879 34 4PZ 0.73994 35 4 Al 1S 1.99970 36 2S 1.99563 37 2PX 1.98736 38 2PY 1.98852 39 2PZ 1.98723 40 3S 0.83023 41 3PX 0.42117 42 3PY 0.51065 43 3PZ 0.34423 44 4S -0.02765 45 4PX 0.05894 46 4PY 0.03881 47 4PZ 0.04675 48 5D 0 0.03803 49 5D+1 0.07205 50 5D-1 0.04862 51 5D+2 0.08348 52 5D-2 0.08571 53 5 Cl 1S 1.99965 54 2S 1.99703 55 2PX 1.99114 56 2PY 1.99035 57 2PZ 1.99164 58 3S 1.40971 59 3PX 1.22961 60 3PY 1.15307 61 3PZ 1.25934 62 4S 0.52435 63 4PX 0.55398 64 4PY 0.43504 65 4PZ 0.63697 66 5D 0 0.00176 67 5D+1 0.00062 68 5D-1 0.00158 69 5D+2 0.00298 70 5D-2 0.00451 71 6 Cl 1S 1.99965 72 2S 1.99703 73 2PX 1.99114 74 2PY 1.99035 75 2PZ 1.99164 76 3S 1.40971 77 3PX 1.22961 78 3PY 1.15307 79 3PZ 1.25934 80 4S 0.52435 81 4PX 0.55398 82 4PY 0.43504 83 4PZ 0.63697 84 5D 0 0.00176 85 5D+1 0.00062 86 5D-1 0.00158 87 5D+2 0.00298 88 5D-2 0.00451 89 7 Cl 1S 1.99965 90 2S 1.99703 91 2PX 1.99114 92 2PY 1.99035 93 2PZ 1.99164 94 3S 1.40971 95 3PX 1.22961 96 3PY 1.15307 97 3PZ 1.25934 98 4S 0.52435 99 4PX 0.55398 100 4PY 0.43504 101 4PZ 0.63697 102 5D 0 0.00176 103 5D+1 0.00062 104 5D-1 0.00158 105 5D+2 0.00298 106 5D-2 0.00451 107 8 Cl 1S 1.99965 108 2S 1.99703 109 2PX 1.99114 110 2PY 1.99035 111 2PZ 1.99164 112 3S 1.40971 113 3PX 1.22961 114 3PY 1.15307 115 3PZ 1.25934 116 4S 0.52435 117 4PX 0.55398 118 4PY 0.43504 119 4PZ 0.63697 120 5D 0 0.00176 121 5D+1 0.00062 122 5D-1 0.00158 123 5D+2 0.00298 124 5D-2 0.00451 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.303357 0.213379 0.213379 -0.036883 -0.004219 -0.004219 2 Br 0.213379 6.815811 -0.047460 0.213379 -0.017809 -0.017809 3 Br 0.213379 -0.047460 6.815811 0.213379 -0.017809 -0.017809 4 Al -0.036883 0.213379 0.213379 11.303357 0.412330 0.412330 5 Cl -0.004219 -0.017809 -0.017809 0.412330 16.828114 -0.017319 6 Cl -0.004219 -0.017809 -0.017809 0.412330 -0.017319 16.828114 7 Cl 0.412330 -0.017809 -0.017809 -0.004219 0.000047 -0.000001 8 Cl 0.412330 -0.017809 -0.017809 -0.004219 -0.000001 0.000047 7 8 1 Al 0.412330 0.412330 2 Br -0.017809 -0.017809 3 Br -0.017809 -0.017809 4 Al -0.004219 -0.004219 5 Cl 0.000047 -0.000001 6 Cl -0.000001 0.000047 7 Cl 16.828114 -0.017319 8 Cl -0.017319 16.828114 Mulliken charges: 1 1 Al 0.490546 2 Br -0.123875 3 Br -0.123875 4 Al 0.490546 5 Cl -0.183335 6 Cl -0.183335 7 Cl -0.183335 8 Cl -0.183335 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.490546 2 Br -0.123875 3 Br -0.123875 4 Al 0.490546 5 Cl -0.183335 6 Cl -0.183335 7 Cl -0.183335 8 Cl -0.183335 APT charges: 1 1 Al 1.848173 2 Br -0.672025 3 Br -0.672025 4 Al 1.848173 5 Cl -0.588074 6 Cl -0.588074 7 Cl -0.588074 8 Cl -0.588074 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.848173 2 Br -0.672025 3 Br -0.672025 4 Al 1.848173 5 Cl -0.588074 6 Cl -0.588074 7 Cl -0.588074 8 Cl -0.588074 Electronic spatial extent (au): = 3339.3709 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= -115.7148 YY= -114.1682 ZZ= -104.1849 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3588 YY= -2.8122 ZZ= 7.1710 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2992.7861 YYYY= -1154.8601 ZZZZ= -708.1392 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -710.4135 XXZZ= -580.4641 YYZZ= -317.3678 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.499938387237D+02 E-N=-7.084662867832D+03 KE= 2.329846483941D+03 Symmetry AG KE= 6.165029154720D+02 Symmetry B1G KE= 4.348496945931D+02 Symmetry B2G KE= 6.651085311784D+01 Symmetry B3G KE= 4.698323037390D+01 Symmetry AU KE= 4.561556792160D+01 Symmetry B1U KE= 6.739567475839D+01 Symmetry B2U KE= 4.361652854739D+02 Symmetry B3U KE= 6.158232622299D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (B1G)--O -101.537348 137.059459 2 (B3U)--O -101.537343 137.060155 3 (AG)--O -101.537333 137.061526 4 (B2U)--O -101.537331 137.061846 5 (AG)--O -56.159055 79.223570 6 (B3U)--O -56.159050 79.224092 7 (B1G)--O -9.471135 21.702461 8 (B3U)--O -9.471115 21.704662 9 (AG)--O -9.471089 21.708181 10 (B2U)--O -9.471087 21.708684 11 (B2U)--O -7.230769 20.533609 12 (B1G)--O -7.230766 20.533986 13 (B3U)--O -7.230748 20.536788 14 (AG)--O -7.230746 20.537089 15 (B2G)--O -7.226061 20.544119 16 (B1U)--O -7.226056 20.545024 17 (B3G)--O -7.226035 20.548592 18 (AU)--O -7.226031 20.549277 19 (B3U)--O -7.225873 20.541847 20 (AG)--O -7.225854 20.545288 21 (B2U)--O -7.225851 20.545769 22 (B1G)--O -7.225844 20.546884 23 (AG)--O -4.248145 10.837575 24 (B3U)--O -4.248141 10.838488 25 (B1U)--O -2.802250 9.814949 26 (B2G)--O -2.802249 9.815645 27 (B3U)--O -2.801420 9.807233 28 (AG)--O -2.801418 9.807341 29 (B1G)--O -2.799249 9.803333 30 (B2U)--O -2.799240 9.804501 31 (AG)--O -0.854460 1.556366 32 (B3U)--O -0.842007 2.989389 33 (B2U)--O -0.831463 3.117423 34 (B1G)--O -0.831336 3.119804 35 (AG)--O -0.830278 1.918578 36 (B1U)--O -0.823611 0.484370 37 (B3U)--O -0.494001 1.508767 38 (AG)--O -0.484495 1.325945 39 (B2G)--O -0.430624 0.845053 40 (AG)--O -0.425773 1.626533 41 (B2U)--O -0.418124 1.815572 42 (B1G)--O -0.405585 2.324912 43 (B3U)--O -0.403198 1.620108 44 (B1U)--O -0.380472 1.064887 45 (B3G)--O -0.370618 1.103605 46 (B2U)--O -0.369179 1.419278 47 (AG)--O -0.358349 2.103465 48 (B1U)--O -0.356613 1.788607 49 (B3U)--O -0.354713 2.080103 50 (AU)--O -0.349415 2.258507 51 (B2G)--O -0.346912 2.050610 52 (B1G)--O -0.342382 2.334009 53 (B3G)--O -0.337892 1.839418 54 (B2U)--O -0.334997 2.075959 55 (AG)--V -0.068655 1.796381 56 (B3U)--V -0.062423 2.029549 57 (B1U)--V -0.030219 1.267193 58 (B3U)--V 0.014731 1.223657 59 (AG)--V 0.016780 1.195321 60 (B2G)--V 0.027586 1.406772 61 (B2U)--V 0.029242 1.020186 62 (B1G)--V 0.047076 1.171340 63 (AG)--V 0.089429 1.056709 64 (B2G)--V 0.119735 0.917575 65 (B3U)--V 0.135339 1.420150 66 (B1U)--V 0.149497 1.063064 67 (B2U)--V 0.162492 1.587512 68 (AG)--V 0.179317 1.405336 69 (B1G)--V 0.181873 1.570447 70 (B3U)--V 0.214285 1.032274 71 (AG)--V 0.320236 1.371525 72 (B1G)--V 0.328391 1.617310 73 (B2U)--V 0.329730 1.722260 74 (AG)--V 0.338032 1.750266 75 (B3G)--V 0.340324 1.718002 76 (B3U)--V 0.341178 1.699494 77 (AU)--V 0.347799 1.665402 78 (B3U)--V 0.412373 1.499443 79 (B2G)--V 0.432028 1.395645 80 (B1U)--V 0.434231 1.593020 81 (B3G)--V 0.435767 1.823328 82 (AG)--V 0.450842 1.562721 83 (AU)--V 0.455115 2.429763 84 (B2U)--V 0.461287 2.317875 85 (B1G)--V 0.484689 2.624809 86 (AG)--V 0.501212 2.452592 87 (B1U)--V 0.506876 1.998657 88 (B3U)--V 0.539311 1.920251 89 (B2G)--V 0.551385 2.525116 90 (B3G)--V 0.559883 1.819831 91 (B2U)--V 0.572982 2.115084 92 (B3U)--V 0.597056 2.680469 93 (AG)--V 0.605953 2.532839 94 (B1G)--V 0.610730 2.891789 95 (B2U)--V 0.618990 3.329567 96 (B2G)--V 0.625676 1.476406 97 (B1U)--V 0.628912 1.895302 98 (B3U)--V 0.640057 2.656044 99 (B2U)--V 0.674362 2.083792 100 (AG)--V 0.681234 2.773206 101 (B1G)--V 0.684242 3.132082 102 (B3U)--V 0.795701 2.267650 103 (AU)--V 0.849466 2.625240 104 (B2U)--V 0.850030 2.628207 105 (B3G)--V 0.850797 2.622904 106 (B1G)--V 0.852199 2.628868 107 (B2G)--V 0.853034 2.627894 108 (B1U)--V 0.854047 2.627602 109 (AG)--V 0.855611 2.634160 110 (B3U)--V 0.865347 2.635053 111 (B2U)--V 0.893330 2.728874 112 (B1G)--V 0.902720 2.790215 113 (B1U)--V 0.917158 2.675245 114 (B2G)--V 0.926755 2.686218 115 (AU)--V 0.949605 2.646643 116 (B3G)--V 0.953789 2.639054 117 (AG)--V 0.989882 2.754082 118 (B3U)--V 1.019878 2.723040 119 (AG)--V 1.204619 3.084696 120 (B3U)--V 1.212552 3.096337 121 (B1G)--V 1.271692 3.219528 122 (B2U)--V 1.276962 3.210008 123 (B1U)--V 19.056233 4.371972 124 (AG)--V 19.813692 4.448650 Total kinetic energy from orbitals= 2.329846483941D+03 Exact polarizability: 125.388 0.000 105.372 0.000 0.000 90.400 Approx polarizability: 155.126 0.000 148.800 0.000 0.000 133.235 ******************************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: br_bridge_opt_freq Storage needed: 46708 in NPA, 61958 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 -55.58464 2 Al 1 S Cor( 2S) 1.99963 -4.78830 3 Al 1 S Val( 3S) 0.63824 -0.23636 4 Al 1 S Ryd( 4S) 0.00157 0.19023 5 Al 1 px Cor( 2p) 1.99994 -2.79873 6 Al 1 px Val( 3p) 0.33050 -0.04488 7 Al 1 px Ryd( 4p) 0.00487 0.21853 8 Al 1 py Cor( 2p) 1.99997 -2.79516 9 Al 1 py Val( 3p) 0.33162 -0.03526 10 Al 1 py Ryd( 4p) 0.00782 0.17620 11 Al 1 pz Cor( 2p) 1.99994 -2.80050 12 Al 1 pz Val( 3p) 0.32321 -0.05252 13 Al 1 pz Ryd( 4p) 0.00532 0.18552 14 Al 1 dxy Ryd( 3d) 0.01346 0.63598 15 Al 1 dxz Ryd( 3d) 0.01189 0.54363 16 Al 1 dyz Ryd( 3d) 0.00952 0.45205 17 Al 1 dx2y2 Ryd( 3d) 0.01492 0.53629 18 Al 1 dz2 Ryd( 3d) 0.00524 0.51752 19 Br 2 S Val( 4S) 1.86908 -0.75354 20 Br 2 S Ryd( 5S) 0.00016 19.06377 21 Br 2 px Val( 4p) 1.71266 -0.36807 22 Br 2 px Ryd( 5p) 0.00009 0.65748 23 Br 2 py Val( 4p) 1.94910 -0.35545 24 Br 2 py Ryd( 5p) 0.00014 0.54973 25 Br 2 pz Val( 4p) 1.79477 -0.37437 26 Br 2 pz Ryd( 5p) 0.00024 0.60000 27 Br 3 S Val( 4S) 1.86908 -0.75354 28 Br 3 S Ryd( 5S) 0.00016 19.06377 29 Br 3 px Val( 4p) 1.71266 -0.36807 30 Br 3 px Ryd( 5p) 0.00009 0.65748 31 Br 3 py Val( 4p) 1.94910 -0.35545 32 Br 3 py Ryd( 5p) 0.00014 0.54973 33 Br 3 pz Val( 4p) 1.79477 -0.37437 34 Br 3 pz Ryd( 5p) 0.00024 0.60000 35 Al 4 S Cor( 1S) 2.00000 -55.58464 36 Al 4 S Cor( 2S) 1.99963 -4.78830 37 Al 4 S Val( 3S) 0.63824 -0.23636 38 Al 4 S Ryd( 4S) 0.00157 0.19023 39 Al 4 px Cor( 2p) 1.99994 -2.79873 40 Al 4 px Val( 3p) 0.33050 -0.04488 41 Al 4 px Ryd( 4p) 0.00487 0.21853 42 Al 4 py Cor( 2p) 1.99997 -2.79516 43 Al 4 py Val( 3p) 0.33162 -0.03526 44 Al 4 py Ryd( 4p) 0.00782 0.17620 45 Al 4 pz Cor( 2p) 1.99994 -2.80050 46 Al 4 pz Val( 3p) 0.32321 -0.05252 47 Al 4 pz Ryd( 4p) 0.00532 0.18552 48 Al 4 dxy Ryd( 3d) 0.01346 0.63598 49 Al 4 dxz Ryd( 3d) 0.01189 0.54363 50 Al 4 dyz Ryd( 3d) 0.00952 0.45205 51 Al 4 dx2y2 Ryd( 3d) 0.01492 0.53629 52 Al 4 dz2 Ryd( 3d) 0.00524 0.51752 53 Cl 5 S Cor( 1S) 2.00000 -100.78223 54 Cl 5 S Cor( 2S) 1.99977 -9.87002 55 Cl 5 S Val( 3S) 1.88503 -1.10051 56 Cl 5 S Ryd( 4S) 0.00043 0.65664 57 Cl 5 px Cor( 2p) 1.99997 -7.22320 58 Cl 5 px Val( 3p) 1.88007 -0.34984 59 Cl 5 px Ryd( 4p) 0.00057 0.55112 60 Cl 5 py Cor( 2p) 1.99995 -7.22540 61 Cl 5 py Val( 3p) 1.79020 -0.36881 62 Cl 5 py Ryd( 4p) 0.00118 0.49526 63 Cl 5 pz Cor( 2p) 1.99999 -7.22227 64 Cl 5 pz Val( 3p) 1.92215 -0.34248 65 Cl 5 pz Ryd( 4p) 0.00044 0.50599 66 Cl 5 dxy Ryd( 3d) 0.00320 0.94168 67 Cl 5 dxz Ryd( 3d) 0.00044 0.85418 68 Cl 5 dyz Ryd( 3d) 0.00122 0.86385 69 Cl 5 dx2y2 Ryd( 3d) 0.00222 0.89917 70 Cl 5 dz2 Ryd( 3d) 0.00121 0.89003 71 Cl 6 S Cor( 1S) 2.00000 -100.78223 72 Cl 6 S Cor( 2S) 1.99977 -9.87002 73 Cl 6 S Val( 3S) 1.88503 -1.10051 74 Cl 6 S Ryd( 4S) 0.00043 0.65664 75 Cl 6 px Cor( 2p) 1.99997 -7.22320 76 Cl 6 px Val( 3p) 1.88007 -0.34984 77 Cl 6 px Ryd( 4p) 0.00057 0.55112 78 Cl 6 py Cor( 2p) 1.99995 -7.22540 79 Cl 6 py Val( 3p) 1.79020 -0.36881 80 Cl 6 py Ryd( 4p) 0.00118 0.49526 81 Cl 6 pz Cor( 2p) 1.99999 -7.22227 82 Cl 6 pz Val( 3p) 1.92215 -0.34248 83 Cl 6 pz Ryd( 4p) 0.00044 0.50599 84 Cl 6 dxy Ryd( 3d) 0.00320 0.94168 85 Cl 6 dxz Ryd( 3d) 0.00044 0.85418 86 Cl 6 dyz Ryd( 3d) 0.00122 0.86385 87 Cl 6 dx2y2 Ryd( 3d) 0.00222 0.89917 88 Cl 6 dz2 Ryd( 3d) 0.00121 0.89003 89 Cl 7 S Cor( 1S) 2.00000 -100.78223 90 Cl 7 S Cor( 2S) 1.99977 -9.87002 91 Cl 7 S Val( 3S) 1.88503 -1.10051 92 Cl 7 S Ryd( 4S) 0.00043 0.65664 93 Cl 7 px Cor( 2p) 1.99997 -7.22320 94 Cl 7 px Val( 3p) 1.88007 -0.34984 95 Cl 7 px Ryd( 4p) 0.00057 0.55112 96 Cl 7 py Cor( 2p) 1.99995 -7.22540 97 Cl 7 py Val( 3p) 1.79020 -0.36881 98 Cl 7 py Ryd( 4p) 0.00118 0.49526 99 Cl 7 pz Cor( 2p) 1.99999 -7.22227 100 Cl 7 pz Val( 3p) 1.92215 -0.34248 101 Cl 7 pz Ryd( 4p) 0.00044 0.50599 102 Cl 7 dxy Ryd( 3d) 0.00320 0.94168 103 Cl 7 dxz Ryd( 3d) 0.00044 0.85418 104 Cl 7 dyz Ryd( 3d) 0.00122 0.86385 105 Cl 7 dx2y2 Ryd( 3d) 0.00222 0.89917 106 Cl 7 dz2 Ryd( 3d) 0.00121 0.89003 107 Cl 8 S Cor( 1S) 2.00000 -100.78223 108 Cl 8 S Cor( 2S) 1.99977 -9.87002 109 Cl 8 S Val( 3S) 1.88503 -1.10051 110 Cl 8 S Ryd( 4S) 0.00043 0.65664 111 Cl 8 px Cor( 2p) 1.99997 -7.22320 112 Cl 8 px Val( 3p) 1.88007 -0.34984 113 Cl 8 px Ryd( 4p) 0.00057 0.55112 114 Cl 8 py Cor( 2p) 1.99995 -7.22540 115 Cl 8 py Val( 3p) 1.79020 -0.36881 116 Cl 8 py Ryd( 4p) 0.00118 0.49526 117 Cl 8 pz Cor( 2p) 1.99999 -7.22227 118 Cl 8 pz Val( 3p) 1.92215 -0.34248 119 Cl 8 pz Ryd( 4p) 0.00044 0.50599 120 Cl 8 dxy Ryd( 3d) 0.00320 0.94168 121 Cl 8 dxz Ryd( 3d) 0.00044 0.85418 122 Cl 8 dyz Ryd( 3d) 0.00122 0.86385 123 Cl 8 dx2y2 Ryd( 3d) 0.00222 0.89917 124 Cl 8 dz2 Ryd( 3d) 0.00121 0.89003 [ 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 1.30236 9.99947 1.62357 0.07460 11.69764 Br 2 -0.32626 28.00000 7.32562 0.00063 35.32626 Br 3 -0.32626 28.00000 7.32562 0.00063 35.32626 Al 4 1.30236 9.99947 1.62357 0.07460 11.69764 Cl 5 -0.48805 9.99968 7.47745 0.01091 17.48805 Cl 6 -0.48805 9.99968 7.47745 0.01091 17.48805 Cl 7 -0.48805 9.99968 7.47745 0.01091 17.48805 Cl 8 -0.48805 9.99968 7.47745 0.01091 17.48805 ======================================================================= * Total * 0.00000 115.99767 47.80820 0.19413 164.00000 Natural Population -------------------------------------------------------- Effective Core 56.00000 Core 59.99767 ( 99.9961% of 60) Valence 47.80820 ( 99.6004% of 48) Natural Minimal Basis 163.80587 ( 99.8816% of 164) Natural Rydberg Basis 0.19413 ( 0.1184% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.64)3p( 0.99)3d( 0.06)4p( 0.02) Br 2 [core]4S( 1.87)4p( 5.46) Br 3 [core]4S( 1.87)4p( 5.46) Al 4 [core]3S( 0.64)3p( 0.99)3d( 0.06)4p( 0.02) Cl 5 [core]3S( 1.89)3p( 5.59)3d( 0.01) Cl 6 [core]3S( 1.89)3p( 5.59)3d( 0.01) Cl 7 [core]3S( 1.89)3p( 5.59)3d( 0.01) Cl 8 [core]3S( 1.89)3p( 5.59)3d( 0.01) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 162.95534 1.04466 30 8 0 16 0 4 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 56.00000 Core 59.99765 ( 99.996% of 60) Valence Lewis 46.95769 ( 97.829% of 48) ================== ============================ Total Lewis 162.95534 ( 99.363% of 164) ----------------------------------------------------- Valence non-Lewis 0.86384 ( 0.527% of 164) Rydberg non-Lewis 0.18082 ( 0.110% of 164) ================== ============================ Total non-Lewis 1.04466 ( 0.637% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96182) BD ( 1)Al 1 -Br 2 ( 14.40%) 0.3794*Al 1 s( 19.56%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 0.0007 -0.4416 -0.0251 0.0002 -0.5429 -0.0107 0.0000 0.0000 0.0000 0.0002 0.6907 0.0416 0.0000 0.1458 0.0000 -0.0828 -0.0515 ( 85.60%) 0.9252*Br 2 s( 18.74%)p 4.34( 81.26%) -0.4329 0.0028 0.7071 -0.0017 0.0000 0.0000 -0.5590 -0.0057 2. (1.96182) BD ( 1)Al 1 -Br 3 ( 14.40%) 0.3794*Al 1 s( 19.56%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 0.0007 -0.4416 -0.0251 0.0002 -0.5429 -0.0107 0.0000 0.0000 0.0000 -0.0002 -0.6907 -0.0416 0.0000 -0.1458 0.0000 -0.0828 -0.0515 ( 85.60%) 0.9252*Br 3 s( 18.74%)p 4.34( 81.26%) -0.4329 0.0028 0.7071 -0.0017 0.0000 0.0000 0.5590 0.0057 3. (1.97622) BD ( 1)Al 1 -Cl 7 ( 17.21%) 0.4149*Al 1 s( 30.44%)p 2.20( 66.93%)d 0.09( 2.63%) 0.0000 0.0000 0.5515 -0.0176 0.0000 -0.4277 -0.0240 0.0000 0.6958 0.0416 0.0000 0.0000 0.0000 -0.1190 0.0000 0.0000 -0.0851 -0.0696 ( 82.79%) 0.9099*Cl 7 s( 29.20%)p 2.42( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5403 0.0071 0.0000 0.4239 -0.0106 0.0000 -0.7245 0.0236 0.0000 0.0000 0.0000 -0.0392 0.0000 0.0000 -0.0225 -0.0256 4. (1.97622) BD ( 1)Al 1 -Cl 8 ( 17.21%) 0.4149*Al 1 s( 30.44%)p 2.20( 66.93%)d 0.09( 2.63%) 0.0000 0.0000 0.5515 -0.0176 0.0000 -0.4277 -0.0240 0.0000 -0.6958 -0.0416 0.0000 0.0000 0.0000 0.1190 0.0000 0.0000 -0.0851 -0.0696 ( 82.79%) 0.9099*Cl 8 s( 29.20%)p 2.42( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5403 0.0071 0.0000 0.4239 -0.0106 0.0000 0.7245 -0.0236 0.0000 0.0000 0.0000 0.0392 0.0000 0.0000 -0.0225 -0.0256 5. (1.96182) BD ( 1)Br 2 -Al 4 ( 85.60%) 0.9252*Br 2 s( 18.74%)p 4.34( 81.26%) 0.4329 -0.0028 0.7071 -0.0017 0.0000 0.0000 0.5590 0.0057 ( 14.40%) 0.3794*Al 4 s( 19.56%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 -0.0007 0.4416 0.0251 0.0002 -0.5429 -0.0107 0.0000 0.0000 0.0000 -0.0002 -0.6907 -0.0416 0.0000 0.1458 0.0000 0.0828 0.0515 6. (1.96182) BD ( 1)Br 3 -Al 4 ( 85.60%) 0.9252*Br 3 s( 18.74%)p 4.34( 81.26%) 0.4329 -0.0028 0.7071 -0.0017 0.0000 0.0000 -0.5590 -0.0057 ( 14.40%) 0.3794*Al 4 s( 19.56%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 -0.0007 0.4416 0.0251 0.0002 -0.5429 -0.0107 0.0000 0.0000 0.0000 0.0002 0.6907 0.0416 0.0000 -0.1458 0.0000 0.0828 0.0515 7. (1.97622) BD ( 1)Al 4 -Cl 5 ( 17.21%) 0.4149*Al 4 s( 30.44%)p 2.20( 66.93%)d 0.09( 2.63%) 0.0000 0.0000 0.5515 -0.0176 0.0000 0.4277 0.0240 0.0000 0.6958 0.0416 0.0000 0.0000 0.0000 0.1190 0.0000 0.0000 -0.0851 -0.0696 ( 82.79%) 0.9099*Cl 5 s( 29.20%)p 2.42( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5403 0.0071 0.0000 -0.4239 0.0106 0.0000 -0.7245 0.0236 0.0000 0.0000 0.0000 0.0392 0.0000 0.0000 -0.0225 -0.0256 8. (1.97622) BD ( 1)Al 4 -Cl 6 ( 17.21%) 0.4149*Al 4 s( 30.44%)p 2.20( 66.93%)d 0.09( 2.63%) 0.0000 0.0000 0.5515 -0.0176 0.0000 0.4277 0.0240 0.0000 -0.6958 -0.0416 0.0000 0.0000 0.0000 -0.1190 0.0000 0.0000 -0.0851 -0.0696 ( 82.79%) 0.9099*Cl 6 s( 29.20%)p 2.42( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5403 0.0071 0.0000 -0.4239 0.0106 0.0000 0.7245 -0.0236 0.0000 0.0000 0.0000 -0.0392 0.0000 0.0000 -0.0225 -0.0256 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. (1.99962) CR ( 2)Al 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0007 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 11. (1.99994) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99997) CR ( 4)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99993) CR ( 5)Al 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 4 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99962) CR ( 2)Al 4 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0007 0.0000 0.0000 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 16. (1.99994) CR ( 3)Al 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 -1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99997) CR ( 4)Al 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99993) CR ( 5)Al 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 19. (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 20. (1.99977) CR ( 2)Cl 5 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99997) CR ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 22. (1.99995) CR ( 4)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (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 24. (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 25. (1.99977) CR ( 2)Cl 6 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99997) CR ( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 27. (1.99995) CR ( 4)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (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 29. (2.00000) CR ( 1)Cl 7 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 7 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 -0.0001 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. (1.99997) CR ( 3)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.99995) CR ( 4)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (1.99999) CR ( 5)Cl 7 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 8 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 8 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 -0.0001 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. (1.99997) CR ( 3)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. (1.99995) CR ( 4)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.99999) CR ( 5)Cl 8 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. (1.97898) LP ( 1)Br 2 s( 62.51%)p 0.60( 37.49%) 0.7906 0.0033 0.0000 0.0000 0.0000 0.0000 -0.6123 0.0008 40. (1.94911) LP ( 2)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0019 0.0000 0.0000 41. (1.97898) LP ( 1)Br 3 s( 62.51%)p 0.60( 37.49%) 0.7906 0.0033 0.0000 0.0000 0.0000 0.0000 0.6123 -0.0008 42. (1.94911) LP ( 2)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0019 0.0000 0.0000 43. (1.98280) LP ( 1)Cl 5 s( 70.65%)p 0.42( 29.32%)d 0.00( 0.02%) 0.0000 -0.0004 0.8406 -0.0040 0.0001 0.2366 -0.0046 0.0002 0.4870 -0.0084 0.0000 0.0000 0.0000 -0.0106 0.0000 0.0000 0.0073 0.0075 44. (1.93052) LP ( 2)Cl 5 s( 0.12%)p99.99( 99.80%)d 0.65( 0.08%) 0.0000 0.0000 0.0351 0.0005 0.0000 0.8734 0.0096 0.0000 -0.4849 -0.0051 0.0000 0.0000 0.0000 -0.0138 0.0000 0.0000 -0.0247 0.0003 45. (1.92401) LP ( 3)Cl 5 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0126 0.0000 -0.0140 -0.0248 0.0000 0.0000 46. (1.98280) LP ( 1)Cl 6 s( 70.65%)p 0.42( 29.32%)d 0.00( 0.02%) 0.0000 -0.0004 0.8406 -0.0040 0.0001 0.2366 -0.0046 -0.0002 -0.4870 0.0084 0.0000 0.0000 0.0000 0.0106 0.0000 0.0000 0.0073 0.0075 47. (1.93052) LP ( 2)Cl 6 s( 0.12%)p99.99( 99.80%)d 0.65( 0.08%) 0.0000 0.0000 0.0351 0.0005 0.0000 0.8734 0.0096 0.0000 0.4849 0.0051 0.0000 0.0000 0.0000 0.0138 0.0000 0.0000 -0.0247 0.0003 48. (1.92401) LP ( 3)Cl 6 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0126 0.0000 -0.0140 0.0248 0.0000 0.0000 49. (1.98280) LP ( 1)Cl 7 s( 70.65%)p 0.42( 29.32%)d 0.00( 0.02%) 0.0000 -0.0004 0.8406 -0.0040 -0.0001 -0.2366 0.0046 0.0002 0.4870 -0.0084 0.0000 0.0000 0.0000 0.0106 0.0000 0.0000 0.0073 0.0075 50. (1.93052) LP ( 2)Cl 7 s( 0.12%)p99.99( 99.80%)d 0.65( 0.08%) 0.0000 0.0000 0.0351 0.0005 0.0000 -0.8734 -0.0096 0.0000 -0.4849 -0.0051 0.0000 0.0000 0.0000 0.0138 0.0000 0.0000 -0.0247 0.0003 51. (1.92401) LP ( 3)Cl 7 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0126 0.0000 0.0140 -0.0248 0.0000 0.0000 52. (1.98280) LP ( 1)Cl 8 s( 70.65%)p 0.42( 29.32%)d 0.00( 0.02%) 0.0000 -0.0004 0.8406 -0.0040 -0.0001 -0.2366 0.0046 -0.0002 -0.4870 0.0084 0.0000 0.0000 0.0000 -0.0106 0.0000 0.0000 0.0073 0.0075 53. (1.93052) LP ( 2)Cl 8 s( 0.12%)p99.99( 99.80%)d 0.65( 0.08%) 0.0000 0.0000 0.0351 0.0005 0.0000 -0.8734 -0.0096 0.0000 0.4849 0.0051 0.0000 0.0000 0.0000 -0.0138 0.0000 0.0000 -0.0247 0.0003 54. (1.92401) LP ( 3)Cl 8 s( 0.00%)p 1.00( 99.92%)d 0.00( 0.08%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9995 0.0126 0.0000 0.0140 0.0248 0.0000 0.0000 55. (0.02350) RY*( 1)Al 1 s( 0.35%)p42.46( 14.93%)d99.99( 84.72%) 0.0000 0.0000 0.0347 0.0481 0.0000 -0.1984 0.3316 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8679 0.3064 56. (0.02118) RY*( 2)Al 1 s( 0.00%)p 1.00( 19.67%)d 4.08( 80.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2126 0.3892 0.0000 0.8963 0.0000 0.0000 0.0000 57. (0.01920) RY*( 3)Al 1 s( 0.00%)p 1.00( 32.27%)d 2.10( 67.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1732 -0.5411 0.0000 0.0000 0.0000 0.8230 0.0000 0.0000 0.0000 0.0000 58. (0.00952) RY*( 4)Al 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 59. (0.00409) RY*( 5)Al 1 s( 5.12%)p 8.10( 41.48%)d10.43( 53.40%) 0.0000 0.0000 0.0186 0.2255 0.0000 -0.0212 0.6437 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4635 0.5650 60. (0.00410) RY*( 6)Al 1 s( 0.00%)p 1.00( 70.56%)d 0.42( 29.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0426 0.8389 0.0000 0.0000 0.0000 0.5426 0.0000 0.0000 0.0000 0.0000 61. (0.00324) RY*( 7)Al 1 s( 0.00%)p 1.00( 84.58%)d 0.18( 15.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0276 0.9193 0.0000 -0.3927 0.0000 0.0000 0.0000 62. (0.00204) RY*( 8)Al 1 s( 1.18%)p39.77( 47.03%)d43.79( 51.78%) 0.0000 0.0000 0.0109 0.1082 0.0000 -0.0664 -0.6826 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0149 0.7195 63. (0.00101) RY*( 9)Al 1 s( 93.33%)p 0.01( 0.89%)d 0.06( 5.78%) 0.0000 0.0000 -0.0102 0.9660 0.0000 -0.0215 -0.0917 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0592 -0.2329 64. (0.00026) RY*( 1)Br 2 s( 35.91%)p 1.78( 64.09%) -0.0046 0.5992 0.0000 0.0000 0.0000 0.0000 -0.0016 0.8006 65. (0.00013) RY*( 2)Br 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0019 1.0000 0.0000 0.0000 66. (0.00008) RY*( 3)Br 2 s( 0.00%)p 1.00(100.00%) 67. (0.00000) RY*( 4)Br 2 s( 64.09%)p 0.56( 35.91%) 68. (0.00026) RY*( 1)Br 3 s( 35.91%)p 1.78( 64.09%) -0.0046 0.5992 0.0000 0.0000 0.0000 0.0000 0.0016 -0.8006 69. (0.00013) RY*( 2)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0019 1.0000 0.0000 0.0000 70. (0.00008) RY*( 3)Br 3 s( 0.00%)p 1.00(100.00%) 71. (0.00000) RY*( 4)Br 3 s( 64.09%)p 0.56( 35.91%) 72. (0.02350) RY*( 1)Al 4 s( 0.35%)p42.46( 14.93%)d99.99( 84.72%) 0.0000 0.0000 0.0347 0.0481 0.0000 0.1984 -0.3316 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8679 0.3064 73. (0.02118) RY*( 2)Al 4 s( 0.00%)p 1.00( 19.67%)d 4.08( 80.33%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2126 -0.3892 0.0000 0.8963 0.0000 0.0000 0.0000 74. (0.01920) RY*( 3)Al 4 s( 0.00%)p 1.00( 32.27%)d 2.10( 67.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1732 0.5411 0.0000 0.0000 0.0000 0.8230 0.0000 0.0000 0.0000 0.0000 75. (0.00952) RY*( 4)Al 4 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 76. (0.00409) RY*( 5)Al 4 s( 5.12%)p 8.10( 41.48%)d10.43( 53.40%) 0.0000 0.0000 0.0186 0.2255 0.0000 0.0212 -0.6437 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.4635 0.5650 77. (0.00410) RY*( 6)Al 4 s( 0.00%)p 1.00( 70.56%)d 0.42( 29.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0426 0.8389 0.0000 0.0000 0.0000 -0.5426 0.0000 0.0000 0.0000 0.0000 78. (0.00324) RY*( 7)Al 4 s( 0.00%)p 1.00( 84.58%)d 0.18( 15.42%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0276 0.9193 0.0000 0.3927 0.0000 0.0000 0.0000 79. (0.00204) RY*( 8)Al 4 s( 1.18%)p39.77( 47.03%)d43.79( 51.78%) 0.0000 0.0000 0.0109 0.1082 0.0000 0.0664 0.6826 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0149 0.7195 80. (0.00101) RY*( 9)Al 4 s( 93.33%)p 0.01( 0.89%)d 0.06( 5.78%) 0.0000 0.0000 -0.0102 0.9660 0.0000 0.0215 0.0917 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0592 -0.2329 81. (0.00044) RY*( 1)Cl 5 s( 68.04%)p 0.33( 22.38%)d 0.14( 9.58%) 0.0000 0.0000 -0.0015 0.8249 0.0000 0.0086 -0.3331 0.0000 0.0032 -0.3358 0.0000 0.0000 0.0000 0.3069 0.0000 0.0000 0.0233 -0.0331 82. (0.00015) RY*( 2)Cl 5 s( 1.03%)p67.53( 69.24%)d29.00( 29.73%) 0.0000 0.0000 -0.0016 0.1012 0.0000 0.0094 0.8033 0.0000 0.0038 -0.2170 0.0000 0.0000 0.0000 0.3269 0.0000 0.0000 0.4360 -0.0184 83. (0.00015) RY*( 3)Cl 5 s( 0.00%)p 1.00( 89.77%)d 0.11( 10.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0187 0.9473 0.0000 -0.3019 -0.1053 0.0000 0.0000 84. (0.00012) RY*( 4)Cl 5 s( 0.10%)p99.99( 42.53%)d99.99( 57.38%) 0.0000 0.0000 0.0001 0.0315 0.0000 -0.0244 0.3302 0.0000 0.0114 -0.5617 0.0000 0.0000 0.0000 -0.3076 0.0000 0.0000 -0.6713 -0.1687 85. (0.00009) RY*( 5)Cl 5 s( 0.00%)p 1.00( 9.05%)d10.05( 90.95%) 86. (0.00005) RY*( 6)Cl 5 s( 2.05%)p17.99( 36.87%)d29.80( 61.08%) 87. (0.00001) RY*( 7)Cl 5 s( 0.00%)p 1.00( 1.26%)d78.38( 98.74%) 88. (0.00001) RY*( 8)Cl 5 s( 27.64%)p 0.87( 23.93%)d 1.75( 48.43%) 89. (0.00001) RY*( 9)Cl 5 s( 1.17%)p 4.63( 5.40%)d80.09( 93.44%) 90. (0.00044) RY*( 1)Cl 6 s( 68.04%)p 0.33( 22.38%)d 0.14( 9.58%) 0.0000 0.0000 -0.0015 0.8249 0.0000 0.0086 -0.3331 0.0000 -0.0032 0.3358 0.0000 0.0000 0.0000 -0.3069 0.0000 0.0000 0.0233 -0.0331 91. (0.00015) RY*( 2)Cl 6 s( 1.03%)p67.53( 69.24%)d29.00( 29.73%) 0.0000 0.0000 -0.0016 0.1012 0.0000 0.0094 0.8033 0.0000 -0.0038 0.2170 0.0000 0.0000 0.0000 -0.3269 0.0000 0.0000 0.4360 -0.0184 92. (0.00015) RY*( 3)Cl 6 s( 0.00%)p 1.00( 89.77%)d 0.11( 10.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0187 0.9473 0.0000 -0.3019 0.1053 0.0000 0.0000 93. (0.00012) RY*( 4)Cl 6 s( 0.10%)p99.99( 42.53%)d99.99( 57.38%) 0.0000 0.0000 0.0001 0.0315 0.0000 -0.0244 0.3302 0.0000 -0.0114 0.5617 0.0000 0.0000 0.0000 0.3076 0.0000 0.0000 -0.6713 -0.1687 94. (0.00009) RY*( 5)Cl 6 s( 0.00%)p 1.00( 9.05%)d10.05( 90.95%) 95. (0.00005) RY*( 6)Cl 6 s( 2.05%)p17.99( 36.87%)d29.80( 61.08%) 96. (0.00001) RY*( 7)Cl 6 s( 0.00%)p 1.00( 1.26%)d78.38( 98.74%) 97. (0.00001) RY*( 8)Cl 6 s( 27.64%)p 0.87( 23.93%)d 1.75( 48.43%) 98. (0.00001) RY*( 9)Cl 6 s( 1.17%)p 4.63( 5.40%)d80.09( 93.44%) 99. (0.00044) RY*( 1)Cl 7 s( 68.04%)p 0.33( 22.38%)d 0.14( 9.58%) 0.0000 0.0000 -0.0015 0.8249 0.0000 -0.0086 0.3331 0.0000 0.0032 -0.3358 0.0000 0.0000 0.0000 -0.3069 0.0000 0.0000 0.0233 -0.0331 100. (0.00015) RY*( 2)Cl 7 s( 1.03%)p67.53( 69.24%)d29.00( 29.73%) 0.0000 0.0000 -0.0016 0.1012 0.0000 -0.0094 -0.8033 0.0000 0.0038 -0.2170 0.0000 0.0000 0.0000 -0.3269 0.0000 0.0000 0.4360 -0.0184 101. (0.00015) RY*( 3)Cl 7 s( 0.00%)p 1.00( 89.77%)d 0.11( 10.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0187 0.9473 0.0000 0.3019 -0.1053 0.0000 0.0000 102. (0.00012) RY*( 4)Cl 7 s( 0.10%)p99.99( 42.53%)d99.99( 57.38%) 0.0000 0.0000 0.0001 0.0315 0.0000 0.0244 -0.3302 0.0000 0.0114 -0.5617 0.0000 0.0000 0.0000 0.3076 0.0000 0.0000 -0.6713 -0.1687 103. (0.00009) RY*( 5)Cl 7 s( 0.00%)p 1.00( 9.05%)d10.05( 90.95%) 104. (0.00005) RY*( 6)Cl 7 s( 2.05%)p17.99( 36.87%)d29.80( 61.08%) 105. (0.00001) RY*( 7)Cl 7 s( 0.00%)p 1.00( 1.26%)d78.38( 98.74%) 106. (0.00001) RY*( 8)Cl 7 s( 27.64%)p 0.87( 23.93%)d 1.75( 48.43%) 107. (0.00001) RY*( 9)Cl 7 s( 1.17%)p 4.63( 5.40%)d80.09( 93.44%) 108. (0.00044) RY*( 1)Cl 8 s( 68.04%)p 0.33( 22.38%)d 0.14( 9.58%) 0.0000 0.0000 -0.0015 0.8249 0.0000 -0.0086 0.3331 0.0000 -0.0032 0.3358 0.0000 0.0000 0.0000 0.3069 0.0000 0.0000 0.0233 -0.0331 109. (0.00015) RY*( 2)Cl 8 s( 1.03%)p67.53( 69.24%)d29.00( 29.73%) 0.0000 0.0000 -0.0016 0.1012 0.0000 -0.0094 -0.8033 0.0000 -0.0038 0.2170 0.0000 0.0000 0.0000 0.3269 0.0000 0.0000 0.4360 -0.0184 110. (0.00015) RY*( 3)Cl 8 s( 0.00%)p 1.00( 89.77%)d 0.11( 10.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0187 0.9473 0.0000 0.3019 0.1053 0.0000 0.0000 111. (0.00012) RY*( 4)Cl 8 s( 0.10%)p99.99( 42.53%)d99.99( 57.38%) 0.0000 0.0000 0.0001 0.0315 0.0000 0.0244 -0.3302 0.0000 -0.0114 0.5617 0.0000 0.0000 0.0000 -0.3076 0.0000 0.0000 -0.6713 -0.1687 112. (0.00009) RY*( 5)Cl 8 s( 0.00%)p 1.00( 9.05%)d10.05( 90.95%) 113. (0.00005) RY*( 6)Cl 8 s( 2.05%)p17.99( 36.87%)d29.80( 61.08%) 114. (0.00001) RY*( 7)Cl 8 s( 0.00%)p 1.00( 1.26%)d78.38( 98.74%) 115. (0.00001) RY*( 8)Cl 8 s( 27.64%)p 0.87( 23.93%)d 1.75( 48.43%) 116. (0.00001) RY*( 9)Cl 8 s( 1.17%)p 4.63( 5.40%)d80.09( 93.44%) 117. (0.13519) BD*( 1)Al 1 -Br 2 ( 85.60%) 0.9252*Al 1 s( 19.56%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 0.0007 -0.4416 -0.0251 0.0002 -0.5429 -0.0107 0.0000 0.0000 0.0000 0.0002 0.6907 0.0416 0.0000 0.1458 0.0000 -0.0828 -0.0515 ( 14.40%) -0.3794*Br 2 s( 18.74%)p 4.34( 81.26%) -0.4329 0.0028 0.7071 -0.0017 0.0000 0.0000 -0.5590 -0.0057 118. (0.13519) BD*( 1)Al 1 -Br 3 ( 85.60%) 0.9252*Al 1 s( 19.56%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 0.0007 -0.4416 -0.0251 0.0002 -0.5429 -0.0107 0.0000 0.0000 0.0000 -0.0002 -0.6907 -0.0416 0.0000 -0.1458 0.0000 -0.0828 -0.0515 ( 14.40%) -0.3794*Br 3 s( 18.74%)p 4.34( 81.26%) -0.4329 0.0028 0.7071 -0.0017 0.0000 0.0000 0.5590 0.0057 119. (0.08077) BD*( 1)Al 1 -Cl 7 ( 82.79%) 0.9099*Al 1 s( 30.44%)p 2.20( 66.93%)d 0.09( 2.63%) 0.0000 0.0000 0.5515 -0.0176 0.0000 -0.4277 -0.0240 0.0000 0.6958 0.0416 0.0000 0.0000 0.0000 -0.1190 0.0000 0.0000 -0.0851 -0.0696 ( 17.21%) -0.4149*Cl 7 s( 29.20%)p 2.42( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5403 0.0071 0.0000 0.4239 -0.0106 0.0000 -0.7245 0.0236 0.0000 0.0000 0.0000 -0.0392 0.0000 0.0000 -0.0225 -0.0256 120. (0.08077) BD*( 1)Al 1 -Cl 8 ( 82.79%) 0.9099*Al 1 s( 30.44%)p 2.20( 66.93%)d 0.09( 2.63%) 0.0000 0.0000 0.5515 -0.0176 0.0000 -0.4277 -0.0240 0.0000 -0.6958 -0.0416 0.0000 0.0000 0.0000 0.1190 0.0000 0.0000 -0.0851 -0.0696 ( 17.21%) -0.4149*Cl 8 s( 29.20%)p 2.42( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5403 0.0071 0.0000 0.4239 -0.0106 0.0000 0.7245 -0.0236 0.0000 0.0000 0.0000 0.0392 0.0000 0.0000 -0.0225 -0.0256 121. (0.13519) BD*( 1)Br 2 -Al 4 ( 14.40%) 0.3794*Br 2 s( 18.74%)p 4.34( 81.26%) -0.4329 0.0028 -0.7071 0.0017 0.0000 0.0000 -0.5590 -0.0057 ( 85.60%) -0.9252*Al 4 s( 19.56%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 0.0007 -0.4416 -0.0251 -0.0002 0.5429 0.0107 0.0000 0.0000 0.0000 0.0002 0.6907 0.0416 0.0000 -0.1458 0.0000 -0.0828 -0.0515 122. (0.13519) BD*( 1)Br 3 -Al 4 ( 14.40%) 0.3794*Br 3 s( 18.74%)p 4.34( 81.26%) -0.4329 0.0028 -0.7071 0.0017 0.0000 0.0000 0.5590 0.0057 ( 85.60%) -0.9252*Al 4 s( 19.56%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 0.0007 -0.4416 -0.0251 -0.0002 0.5429 0.0107 0.0000 0.0000 0.0000 -0.0002 -0.6907 -0.0416 0.0000 0.1458 0.0000 -0.0828 -0.0515 123. (0.08077) BD*( 1)Al 4 -Cl 5 ( 82.79%) 0.9099*Al 4 s( 30.44%)p 2.20( 66.93%)d 0.09( 2.63%) 0.0000 0.0000 0.5515 -0.0176 0.0000 0.4277 0.0240 0.0000 0.6958 0.0416 0.0000 0.0000 0.0000 0.1190 0.0000 0.0000 -0.0851 -0.0696 ( 17.21%) -0.4149*Cl 5 s( 29.20%)p 2.42( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5403 0.0071 0.0000 -0.4239 0.0106 0.0000 -0.7245 0.0236 0.0000 0.0000 0.0000 0.0392 0.0000 0.0000 -0.0225 -0.0256 124. (0.08077) BD*( 1)Al 4 -Cl 6 ( 82.79%) 0.9099*Al 4 s( 30.44%)p 2.20( 66.93%)d 0.09( 2.63%) 0.0000 0.0000 0.5515 -0.0176 0.0000 0.4277 0.0240 0.0000 -0.6958 -0.0416 0.0000 0.0000 0.0000 -0.1190 0.0000 0.0000 -0.0851 -0.0696 ( 17.21%) -0.4149*Cl 6 s( 29.20%)p 2.42( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5403 0.0071 0.0000 -0.4239 0.0106 0.0000 0.7245 -0.0236 0.0000 0.0000 0.0000 -0.0392 0.0000 0.0000 -0.0225 -0.0256 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 -Br 2 135.8 0.0 142.9 0.0 7.1 51.3 180.0 7.2 2. BD ( 1)Al 1 -Br 3 44.2 0.0 37.1 0.0 7.1 128.7 180.0 7.2 3. BD ( 1)Al 1 -Cl 7 90.0 119.1 90.0 121.5 2.4 90.0 300.5 1.4 4. BD ( 1)Al 1 -Cl 8 90.0 240.9 90.0 238.5 2.4 90.0 59.5 1.4 5. BD ( 1)Br 2 -Al 4 44.2 0.0 51.3 0.0 7.2 142.9 180.0 7.1 6. BD ( 1)Br 3 -Al 4 135.8 0.0 128.7 0.0 7.2 37.1 180.0 7.1 7. BD ( 1)Al 4 -Cl 5 90.0 60.9 90.0 58.5 2.4 90.0 239.5 1.4 8. BD ( 1)Al 4 -Cl 6 90.0 299.1 90.0 301.5 2.4 90.0 120.5 1.4 39. LP ( 1)Br 2 -- -- 180.0 0.0 -- -- -- -- 40. LP ( 2)Br 2 -- -- 90.0 90.0 -- -- -- -- 41. LP ( 1)Br 3 -- -- 0.0 0.0 -- -- -- -- 42. LP ( 2)Br 3 -- -- 90.0 90.0 -- -- -- -- 43. LP ( 1)Cl 5 -- -- 90.0 64.1 -- -- -- -- 44. LP ( 2)Cl 5 -- -- 90.0 331.0 -- -- -- -- 45. LP ( 3)Cl 5 -- -- 0.0 0.0 -- -- -- -- 46. LP ( 1)Cl 6 -- -- 90.0 295.9 -- -- -- -- 47. LP ( 2)Cl 6 -- -- 90.0 29.0 -- -- -- -- 48. LP ( 3)Cl 6 -- -- 0.0 0.0 -- -- -- -- 49. LP ( 1)Cl 7 -- -- 90.0 115.9 -- -- -- -- 50. LP ( 2)Cl 7 -- -- 90.0 209.0 -- -- -- -- 51. LP ( 3)Cl 7 -- -- 0.0 0.0 -- -- -- -- 52. LP ( 1)Cl 8 -- -- 90.0 244.1 -- -- -- -- 53. LP ( 2)Cl 8 -- -- 90.0 151.0 -- -- -- -- 54. LP ( 3)Cl 8 -- -- 0.0 0.0 -- -- -- -- 117. BD*( 1)Al 1 -Br 2 135.8 0.0 142.9 0.0 7.1 51.3 180.0 7.2 118. BD*( 1)Al 1 -Br 3 44.2 0.0 37.1 0.0 7.1 128.7 180.0 7.2 121. BD*( 1)Br 2 -Al 4 44.2 0.0 51.3 0.0 7.2 142.9 180.0 7.1 122. BD*( 1)Br 3 -Al 4 135.8 0.0 128.7 0.0 7.2 37.1 180.0 7.1 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Br 2 / 76. RY*( 5)Al 4 0.56 0.85 0.020 1. BD ( 1)Al 1 -Br 2 /118. BD*( 1)Al 1 -Br 3 3.08 0.54 0.037 1. BD ( 1)Al 1 -Br 2 /119. BD*( 1)Al 1 -Cl 7 1.84 0.64 0.031 1. BD ( 1)Al 1 -Br 2 /120. BD*( 1)Al 1 -Cl 8 1.84 0.64 0.031 1. BD ( 1)Al 1 -Br 2 /121. BD*( 1)Br 2 -Al 4 0.63 0.54 0.017 1. BD ( 1)Al 1 -Br 2 /122. BD*( 1)Br 3 -Al 4 2.10 0.54 0.031 1. BD ( 1)Al 1 -Br 2 /123. BD*( 1)Al 4 -Cl 5 0.52 0.64 0.016 1. BD ( 1)Al 1 -Br 2 /124. BD*( 1)Al 4 -Cl 6 0.52 0.64 0.016 2. BD ( 1)Al 1 -Br 3 / 76. RY*( 5)Al 4 0.56 0.85 0.020 2. BD ( 1)Al 1 -Br 3 /117. BD*( 1)Al 1 -Br 2 3.08 0.54 0.037 2. BD ( 1)Al 1 -Br 3 /119. BD*( 1)Al 1 -Cl 7 1.84 0.64 0.031 2. BD ( 1)Al 1 -Br 3 /120. BD*( 1)Al 1 -Cl 8 1.84 0.64 0.031 2. BD ( 1)Al 1 -Br 3 /121. BD*( 1)Br 2 -Al 4 2.10 0.54 0.031 2. BD ( 1)Al 1 -Br 3 /122. BD*( 1)Br 3 -Al 4 0.63 0.54 0.017 2. BD ( 1)Al 1 -Br 3 /123. BD*( 1)Al 4 -Cl 5 0.52 0.64 0.016 2. BD ( 1)Al 1 -Br 3 /124. BD*( 1)Al 4 -Cl 6 0.52 0.64 0.016 3. BD ( 1)Al 1 -Cl 7 / 57. RY*( 3)Al 1 0.90 1.22 0.030 3. BD ( 1)Al 1 -Cl 7 /117. BD*( 1)Al 1 -Br 2 1.77 0.73 0.033 3. BD ( 1)Al 1 -Cl 7 /118. BD*( 1)Al 1 -Br 3 1.77 0.73 0.033 3. BD ( 1)Al 1 -Cl 7 /120. BD*( 1)Al 1 -Cl 8 0.85 0.83 0.024 4. BD ( 1)Al 1 -Cl 8 / 57. RY*( 3)Al 1 0.90 1.22 0.030 4. BD ( 1)Al 1 -Cl 8 /117. BD*( 1)Al 1 -Br 2 1.77 0.73 0.033 4. BD ( 1)Al 1 -Cl 8 /118. BD*( 1)Al 1 -Br 3 1.77 0.73 0.033 4. BD ( 1)Al 1 -Cl 8 /119. BD*( 1)Al 1 -Cl 7 0.85 0.83 0.024 5. BD ( 1)Br 2 -Al 4 / 59. RY*( 5)Al 1 0.56 0.85 0.020 5. BD ( 1)Br 2 -Al 4 /117. BD*( 1)Al 1 -Br 2 0.63 0.54 0.017 5. BD ( 1)Br 2 -Al 4 /118. BD*( 1)Al 1 -Br 3 2.10 0.54 0.031 5. BD ( 1)Br 2 -Al 4 /119. BD*( 1)Al 1 -Cl 7 0.52 0.64 0.016 5. BD ( 1)Br 2 -Al 4 /120. BD*( 1)Al 1 -Cl 8 0.52 0.64 0.016 5. BD ( 1)Br 2 -Al 4 /122. BD*( 1)Br 3 -Al 4 3.08 0.54 0.037 5. BD ( 1)Br 2 -Al 4 /123. BD*( 1)Al 4 -Cl 5 1.84 0.64 0.031 5. BD ( 1)Br 2 -Al 4 /124. BD*( 1)Al 4 -Cl 6 1.84 0.64 0.031 6. BD ( 1)Br 3 -Al 4 / 59. RY*( 5)Al 1 0.56 0.85 0.020 6. BD ( 1)Br 3 -Al 4 /117. BD*( 1)Al 1 -Br 2 2.10 0.54 0.031 6. BD ( 1)Br 3 -Al 4 /118. BD*( 1)Al 1 -Br 3 0.63 0.54 0.017 6. BD ( 1)Br 3 -Al 4 /119. BD*( 1)Al 1 -Cl 7 0.52 0.64 0.016 6. BD ( 1)Br 3 -Al 4 /120. BD*( 1)Al 1 -Cl 8 0.52 0.64 0.016 6. BD ( 1)Br 3 -Al 4 /121. BD*( 1)Br 2 -Al 4 3.08 0.54 0.037 6. BD ( 1)Br 3 -Al 4 /123. BD*( 1)Al 4 -Cl 5 1.84 0.64 0.031 6. BD ( 1)Br 3 -Al 4 /124. BD*( 1)Al 4 -Cl 6 1.84 0.64 0.031 7. BD ( 1)Al 4 -Cl 5 / 74. RY*( 3)Al 4 0.90 1.22 0.030 7. BD ( 1)Al 4 -Cl 5 /121. BD*( 1)Br 2 -Al 4 1.77 0.73 0.033 7. BD ( 1)Al 4 -Cl 5 /122. BD*( 1)Br 3 -Al 4 1.77 0.73 0.033 7. BD ( 1)Al 4 -Cl 5 /124. BD*( 1)Al 4 -Cl 6 0.85 0.83 0.024 8. BD ( 1)Al 4 -Cl 6 / 74. RY*( 3)Al 4 0.90 1.22 0.030 8. BD ( 1)Al 4 -Cl 6 /121. BD*( 1)Br 2 -Al 4 1.77 0.73 0.033 8. BD ( 1)Al 4 -Cl 6 /122. BD*( 1)Br 3 -Al 4 1.77 0.73 0.033 8. BD ( 1)Al 4 -Cl 6 /123. BD*( 1)Al 4 -Cl 5 0.85 0.83 0.024 10. CR ( 2)Al 1 /121. BD*( 1)Br 2 -Al 4 0.60 4.79 0.049 10. CR ( 2)Al 1 /122. BD*( 1)Br 3 -Al 4 0.60 4.79 0.049 15. CR ( 2)Al 4 /117. BD*( 1)Al 1 -Br 2 0.60 4.79 0.049 15. CR ( 2)Al 4 /118. BD*( 1)Al 1 -Br 3 0.60 4.79 0.049 20. CR ( 2)Cl 5 / 72. RY*( 1)Al 4 0.62 10.40 0.072 20. CR ( 2)Cl 5 / 74. RY*( 3)Al 4 1.78 10.36 0.122 20. CR ( 2)Cl 5 / 77. RY*( 6)Al 4 0.56 10.14 0.067 25. CR ( 2)Cl 6 / 72. RY*( 1)Al 4 0.62 10.40 0.072 25. CR ( 2)Cl 6 / 74. RY*( 3)Al 4 1.78 10.36 0.122 25. CR ( 2)Cl 6 / 77. RY*( 6)Al 4 0.56 10.14 0.067 30. CR ( 2)Cl 7 / 55. RY*( 1)Al 1 0.62 10.40 0.072 30. CR ( 2)Cl 7 / 57. RY*( 3)Al 1 1.78 10.36 0.122 30. CR ( 2)Cl 7 / 60. RY*( 6)Al 1 0.56 10.14 0.067 35. CR ( 2)Cl 8 / 55. RY*( 1)Al 1 0.62 10.40 0.072 35. CR ( 2)Cl 8 / 57. RY*( 3)Al 1 1.78 10.36 0.122 35. CR ( 2)Cl 8 / 60. RY*( 6)Al 1 0.56 10.14 0.067 39. LP ( 1)Br 2 / 56. RY*( 2)Al 1 1.31 1.10 0.034 39. LP ( 1)Br 2 / 64. RY*( 1)Br 2 0.93 8.97 0.082 39. LP ( 1)Br 2 / 67. RY*( 4)Br 2 0.94 11.90 0.095 39. LP ( 1)Br 2 / 73. RY*( 2)Al 4 1.31 1.10 0.034 40. LP ( 2)Br 2 /119. BD*( 1)Al 1 -Cl 7 2.66 0.46 0.031 40. LP ( 2)Br 2 /120. BD*( 1)Al 1 -Cl 8 2.66 0.46 0.031 40. LP ( 2)Br 2 /123. BD*( 1)Al 4 -Cl 5 2.66 0.46 0.031 40. LP ( 2)Br 2 /124. BD*( 1)Al 4 -Cl 6 2.66 0.46 0.031 41. LP ( 1)Br 3 / 56. RY*( 2)Al 1 1.31 1.10 0.034 41. LP ( 1)Br 3 / 68. RY*( 1)Br 3 0.93 8.97 0.082 41. LP ( 1)Br 3 / 71. RY*( 4)Br 3 0.94 11.90 0.095 41. LP ( 1)Br 3 / 73. RY*( 2)Al 4 1.31 1.10 0.034 42. LP ( 2)Br 3 /119. BD*( 1)Al 1 -Cl 7 2.66 0.46 0.031 42. LP ( 2)Br 3 /120. BD*( 1)Al 1 -Cl 8 2.66 0.46 0.031 42. LP ( 2)Br 3 /123. BD*( 1)Al 4 -Cl 5 2.66 0.46 0.031 42. LP ( 2)Br 3 /124. BD*( 1)Al 4 -Cl 6 2.66 0.46 0.031 43. LP ( 1)Cl 5 / 72. RY*( 1)Al 4 0.76 1.42 0.029 43. LP ( 1)Cl 5 / 74. RY*( 3)Al 4 2.04 1.38 0.047 43. LP ( 1)Cl 5 / 76. RY*( 5)Al 4 0.50 1.21 0.022 43. LP ( 1)Cl 5 / 77. RY*( 6)Al 4 0.91 1.16 0.029 43. LP ( 1)Cl 5 /124. BD*( 1)Al 4 -Cl 6 1.10 0.99 0.030 44. LP ( 2)Cl 5 / 72. RY*( 1)Al 4 2.55 0.87 0.043 44. LP ( 2)Cl 5 / 74. RY*( 3)Al 4 0.51 0.83 0.019 44. LP ( 2)Cl 5 /121. BD*( 1)Br 2 -Al 4 3.30 0.34 0.031 44. LP ( 2)Cl 5 /122. BD*( 1)Br 3 -Al 4 3.30 0.34 0.031 44. LP ( 2)Cl 5 /124. BD*( 1)Al 4 -Cl 6 6.26 0.45 0.047 45. LP ( 3)Cl 5 / 73. RY*( 2)Al 4 1.92 0.84 0.036 45. LP ( 3)Cl 5 / 75. RY*( 4)Al 4 2.02 0.79 0.036 45. LP ( 3)Cl 5 /121. BD*( 1)Br 2 -Al 4 6.71 0.34 0.044 45. LP ( 3)Cl 5 /122. BD*( 1)Br 3 -Al 4 6.71 0.34 0.044 46. LP ( 1)Cl 6 / 72. RY*( 1)Al 4 0.76 1.42 0.029 46. LP ( 1)Cl 6 / 74. RY*( 3)Al 4 2.04 1.38 0.047 46. LP ( 1)Cl 6 / 76. RY*( 5)Al 4 0.50 1.21 0.022 46. LP ( 1)Cl 6 / 77. RY*( 6)Al 4 0.91 1.16 0.029 46. LP ( 1)Cl 6 /123. BD*( 1)Al 4 -Cl 5 1.10 0.99 0.030 47. LP ( 2)Cl 6 / 72. RY*( 1)Al 4 2.55 0.87 0.043 47. LP ( 2)Cl 6 / 74. RY*( 3)Al 4 0.51 0.83 0.019 47. LP ( 2)Cl 6 /121. BD*( 1)Br 2 -Al 4 3.30 0.34 0.031 47. LP ( 2)Cl 6 /122. BD*( 1)Br 3 -Al 4 3.30 0.34 0.031 47. LP ( 2)Cl 6 /123. BD*( 1)Al 4 -Cl 5 6.26 0.45 0.047 48. LP ( 3)Cl 6 / 73. RY*( 2)Al 4 1.92 0.84 0.036 48. LP ( 3)Cl 6 / 75. RY*( 4)Al 4 2.02 0.79 0.036 48. LP ( 3)Cl 6 /121. BD*( 1)Br 2 -Al 4 6.71 0.34 0.044 48. LP ( 3)Cl 6 /122. BD*( 1)Br 3 -Al 4 6.71 0.34 0.044 49. LP ( 1)Cl 7 / 55. RY*( 1)Al 1 0.76 1.42 0.029 49. LP ( 1)Cl 7 / 57. RY*( 3)Al 1 2.04 1.38 0.047 49. LP ( 1)Cl 7 / 59. RY*( 5)Al 1 0.50 1.21 0.022 49. LP ( 1)Cl 7 / 60. RY*( 6)Al 1 0.91 1.16 0.029 49. LP ( 1)Cl 7 /120. BD*( 1)Al 1 -Cl 8 1.10 0.99 0.030 50. LP ( 2)Cl 7 / 55. RY*( 1)Al 1 2.55 0.87 0.043 50. LP ( 2)Cl 7 / 57. RY*( 3)Al 1 0.51 0.83 0.019 50. LP ( 2)Cl 7 /117. BD*( 1)Al 1 -Br 2 3.30 0.34 0.031 50. LP ( 2)Cl 7 /118. BD*( 1)Al 1 -Br 3 3.30 0.34 0.031 50. LP ( 2)Cl 7 /120. BD*( 1)Al 1 -Cl 8 6.26 0.45 0.047 51. LP ( 3)Cl 7 / 56. RY*( 2)Al 1 1.92 0.84 0.036 51. LP ( 3)Cl 7 / 58. RY*( 4)Al 1 2.02 0.79 0.036 51. LP ( 3)Cl 7 /117. BD*( 1)Al 1 -Br 2 6.71 0.34 0.044 51. LP ( 3)Cl 7 /118. BD*( 1)Al 1 -Br 3 6.71 0.34 0.044 52. LP ( 1)Cl 8 / 55. RY*( 1)Al 1 0.76 1.42 0.029 52. LP ( 1)Cl 8 / 57. RY*( 3)Al 1 2.04 1.38 0.047 52. LP ( 1)Cl 8 / 59. RY*( 5)Al 1 0.50 1.21 0.022 52. LP ( 1)Cl 8 / 60. RY*( 6)Al 1 0.91 1.16 0.029 52. LP ( 1)Cl 8 /119. BD*( 1)Al 1 -Cl 7 1.10 0.99 0.030 53. LP ( 2)Cl 8 / 55. RY*( 1)Al 1 2.55 0.87 0.043 53. LP ( 2)Cl 8 / 57. RY*( 3)Al 1 0.51 0.83 0.019 53. LP ( 2)Cl 8 /117. BD*( 1)Al 1 -Br 2 3.30 0.34 0.031 53. LP ( 2)Cl 8 /118. BD*( 1)Al 1 -Br 3 3.30 0.34 0.031 53. LP ( 2)Cl 8 /119. BD*( 1)Al 1 -Cl 7 6.26 0.45 0.047 54. LP ( 3)Cl 8 / 56. RY*( 2)Al 1 1.92 0.84 0.036 54. LP ( 3)Cl 8 / 58. RY*( 4)Al 1 2.02 0.79 0.036 54. LP ( 3)Cl 8 /117. BD*( 1)Al 1 -Br 2 6.71 0.34 0.044 54. LP ( 3)Cl 8 /118. BD*( 1)Al 1 -Br 3 6.71 0.34 0.044 117. BD*( 1)Al 1 -Br 2 / 56. RY*( 2)Al 1 0.87 0.50 0.066 117. BD*( 1)Al 1 -Br 2 / 64. RY*( 1)Br 2 0.89 8.37 0.295 117. BD*( 1)Al 1 -Br 2 / 67. RY*( 4)Br 2 0.72 11.30 0.310 117. BD*( 1)Al 1 -Br 2 /119. BD*( 1)Al 1 -Cl 7 1.88 0.10 0.038 117. BD*( 1)Al 1 -Br 2 /120. BD*( 1)Al 1 -Cl 8 1.88 0.10 0.038 118. BD*( 1)Al 1 -Br 3 / 56. RY*( 2)Al 1 0.87 0.50 0.066 118. BD*( 1)Al 1 -Br 3 / 68. RY*( 1)Br 3 0.89 8.37 0.295 118. BD*( 1)Al 1 -Br 3 / 71. RY*( 4)Br 3 0.72 11.30 0.310 118. BD*( 1)Al 1 -Br 3 /119. BD*( 1)Al 1 -Cl 7 1.88 0.10 0.038 118. BD*( 1)Al 1 -Br 3 /120. BD*( 1)Al 1 -Cl 8 1.88 0.10 0.038 121. BD*( 1)Br 2 -Al 4 / 64. RY*( 1)Br 2 0.89 8.37 0.295 121. BD*( 1)Br 2 -Al 4 / 67. RY*( 4)Br 2 0.72 11.30 0.310 121. BD*( 1)Br 2 -Al 4 / 73. RY*( 2)Al 4 0.87 0.50 0.066 121. BD*( 1)Br 2 -Al 4 /123. BD*( 1)Al 4 -Cl 5 1.88 0.10 0.038 121. BD*( 1)Br 2 -Al 4 /124. BD*( 1)Al 4 -Cl 6 1.88 0.10 0.038 122. BD*( 1)Br 3 -Al 4 / 68. RY*( 1)Br 3 0.89 8.37 0.295 122. BD*( 1)Br 3 -Al 4 / 71. RY*( 4)Br 3 0.72 11.30 0.310 122. BD*( 1)Br 3 -Al 4 / 73. RY*( 2)Al 4 0.87 0.50 0.066 122. BD*( 1)Br 3 -Al 4 /123. BD*( 1)Al 4 -Cl 5 1.88 0.10 0.038 122. BD*( 1)Br 3 -Al 4 /124. BD*( 1)Al 4 -Cl 6 1.88 0.10 0.038 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Br 2 1.96182 -0.53367 118(g),122(v),119(g),120(g) 121(g),76(v),123(v),124(v) 2. BD ( 1)Al 1 -Br 3 1.96182 -0.53367 117(g),121(v),119(g),120(g) 122(g),76(v),123(v),124(v) 3. BD ( 1)Al 1 -Cl 7 1.97622 -0.73014 117(g),118(g),57(g),120(g) 4. BD ( 1)Al 1 -Cl 8 1.97622 -0.73014 117(g),118(g),57(g),119(g) 5. BD ( 1)Br 2 -Al 4 1.96182 -0.53367 122(g),118(v),123(g),124(g) 117(g),59(v),119(v),120(v) 6. BD ( 1)Br 3 -Al 4 1.96182 -0.53367 121(g),117(v),123(g),124(g) 118(g),59(v),119(v),120(v) 7. BD ( 1)Al 4 -Cl 5 1.97622 -0.73014 121(g),122(g),74(g),124(g) 8. BD ( 1)Al 4 -Cl 6 1.97622 -0.73014 121(g),122(g),74(g),123(g) 9. CR ( 1)Al 1 2.00000 -55.58464 10. CR ( 2)Al 1 1.99962 -4.78857 121(v),122(v) 11. CR ( 3)Al 1 1.99994 -2.79874 12. CR ( 4)Al 1 1.99997 -2.79516 13. CR ( 5)Al 1 1.99993 -2.80048 14. CR ( 1)Al 4 2.00000 -55.58464 15. CR ( 2)Al 4 1.99962 -4.78857 117(v),118(v) 16. CR ( 3)Al 4 1.99994 -2.79874 17. CR ( 4)Al 4 1.99997 -2.79516 18. CR ( 5)Al 4 1.99993 -2.80048 19. CR ( 1)Cl 5 2.00000 -100.78226 20. CR ( 2)Cl 5 1.99977 -9.87112 74(v),72(v),77(v) 21. CR ( 3)Cl 5 1.99997 -7.22320 22. CR ( 4)Cl 5 1.99995 -7.22537 23. CR ( 5)Cl 5 1.99999 -7.22227 24. CR ( 1)Cl 6 2.00000 -100.78226 25. CR ( 2)Cl 6 1.99977 -9.87112 74(v),72(v),77(v) 26. CR ( 3)Cl 6 1.99997 -7.22320 27. CR ( 4)Cl 6 1.99995 -7.22537 28. CR ( 5)Cl 6 1.99999 -7.22227 29. CR ( 1)Cl 7 2.00000 -100.78226 30. CR ( 2)Cl 7 1.99977 -9.87112 57(v),55(v),60(v) 31. CR ( 3)Cl 7 1.99997 -7.22320 32. CR ( 4)Cl 7 1.99995 -7.22537 33. CR ( 5)Cl 7 1.99999 -7.22227 34. CR ( 1)Cl 8 2.00000 -100.78226 35. CR ( 2)Cl 8 1.99977 -9.87112 57(v),55(v),60(v) 36. CR ( 3)Cl 8 1.99997 -7.22320 37. CR ( 4)Cl 8 1.99995 -7.22537 38. CR ( 5)Cl 8 1.99999 -7.22227 39. LP ( 1)Br 2 1.97898 -0.60039 56(v),73(v),67(g),64(g) 40. LP ( 2)Br 2 1.94911 -0.35545 119(v),120(v),123(v),124(v) 41. LP ( 1)Br 3 1.97898 -0.60039 56(v),73(v),71(g),68(g) 42. LP ( 2)Br 3 1.94911 -0.35545 119(v),120(v),123(v),124(v) 43. LP ( 1)Cl 5 1.98280 -0.89002 74(v),124(v),77(v),72(v) 76(v) 44. LP ( 2)Cl 5 1.93052 -0.34251 124(v),121(v),122(v),72(v) 74(v) 45. LP ( 3)Cl 5 1.92401 -0.34270 121(v),122(v),75(v),73(v) 46. LP ( 1)Cl 6 1.98280 -0.89002 74(v),123(v),77(v),72(v) 76(v) 47. LP ( 2)Cl 6 1.93052 -0.34251 123(v),121(v),122(v),72(v) 74(v) 48. LP ( 3)Cl 6 1.92401 -0.34270 121(v),122(v),75(v),73(v) 49. LP ( 1)Cl 7 1.98280 -0.89002 57(v),120(v),60(v),55(v) 59(v) 50. LP ( 2)Cl 7 1.93052 -0.34251 120(v),117(v),118(v),55(v) 57(v) 51. LP ( 3)Cl 7 1.92401 -0.34270 117(v),118(v),58(v),56(v) 52. LP ( 1)Cl 8 1.98280 -0.89002 57(v),119(v),60(v),55(v) 59(v) 53. LP ( 2)Cl 8 1.93052 -0.34251 119(v),117(v),118(v),55(v) 57(v) 54. LP ( 3)Cl 8 1.92401 -0.34270 117(v),118(v),58(v),56(v) 55. RY*( 1)Al 1 0.02350 0.52745 56. RY*( 2)Al 1 0.02118 0.49670 57. RY*( 3)Al 1 0.01920 0.48806 58. RY*( 4)Al 1 0.00952 0.45205 59. RY*( 5)Al 1 0.00409 0.31747 60. RY*( 6)Al 1 0.00410 0.26746 61. RY*( 7)Al 1 0.00324 0.21686 62. RY*( 8)Al 1 0.00204 0.34934 63. RY*( 9)Al 1 0.00101 0.22479 64. RY*( 1)Br 2 0.00026 8.36834 65. RY*( 2)Br 2 0.00013 0.54973 66. RY*( 3)Br 2 0.00008 0.65758 67. RY*( 4)Br 2 0.00000 11.29697 68. RY*( 1)Br 3 0.00026 8.36834 69. RY*( 2)Br 3 0.00013 0.54973 70. RY*( 3)Br 3 0.00008 0.65758 71. RY*( 4)Br 3 0.00000 11.29697 72. RY*( 1)Al 4 0.02350 0.52745 73. RY*( 2)Al 4 0.02118 0.49670 74. RY*( 3)Al 4 0.01920 0.48806 75. RY*( 4)Al 4 0.00952 0.45205 76. RY*( 5)Al 4 0.00409 0.31747 77. RY*( 6)Al 4 0.00410 0.26746 78. RY*( 7)Al 4 0.00324 0.21686 79. RY*( 8)Al 4 0.00204 0.34934 80. RY*( 9)Al 4 0.00101 0.22479 81. RY*( 1)Cl 5 0.00044 0.82444 82. RY*( 2)Cl 5 0.00015 0.57992 83. RY*( 3)Cl 5 0.00015 0.56653 84. RY*( 4)Cl 5 0.00012 0.80646 85. RY*( 5)Cl 5 0.00009 0.80399 86. RY*( 6)Cl 5 0.00005 0.66005 87. RY*( 7)Cl 5 0.00001 0.85372 88. RY*( 8)Cl 5 0.00001 0.72478 89. RY*( 9)Cl 5 0.00001 0.83619 90. RY*( 1)Cl 6 0.00044 0.82444 91. RY*( 2)Cl 6 0.00015 0.57992 92. RY*( 3)Cl 6 0.00015 0.56653 93. RY*( 4)Cl 6 0.00012 0.80646 94. RY*( 5)Cl 6 0.00009 0.80399 95. RY*( 6)Cl 6 0.00005 0.66005 96. RY*( 7)Cl 6 0.00001 0.85372 97. RY*( 8)Cl 6 0.00001 0.72478 98. RY*( 9)Cl 6 0.00001 0.83619 99. RY*( 1)Cl 7 0.00044 0.82444 100. RY*( 2)Cl 7 0.00015 0.57992 101. RY*( 3)Cl 7 0.00015 0.56653 102. RY*( 4)Cl 7 0.00012 0.80646 103. RY*( 5)Cl 7 0.00009 0.80399 104. RY*( 6)Cl 7 0.00005 0.66005 105. RY*( 7)Cl 7 0.00001 0.85372 106. RY*( 8)Cl 7 0.00001 0.72478 107. RY*( 9)Cl 7 0.00001 0.83619 108. RY*( 1)Cl 8 0.00044 0.82444 109. RY*( 2)Cl 8 0.00015 0.57992 110. RY*( 3)Cl 8 0.00015 0.56653 111. RY*( 4)Cl 8 0.00012 0.80646 112. RY*( 5)Cl 8 0.00009 0.80399 113. RY*( 6)Cl 8 0.00005 0.66005 114. RY*( 7)Cl 8 0.00001 0.85372 115. RY*( 8)Cl 8 0.00001 0.72478 116. RY*( 9)Cl 8 0.00001 0.83619 117. BD*( 1)Al 1 -Br 2 0.13519 0.00163 118(g),122(v),121(g),119(g) 120(g),64(g),56(g),67(g) 118. BD*( 1)Al 1 -Br 3 0.13519 0.00163 117(g),121(v),122(g),119(g) 120(g),68(g),56(g),71(g) 119. BD*( 1)Al 1 -Cl 7 0.08077 0.10362 120. BD*( 1)Al 1 -Cl 8 0.08077 0.10362 121. BD*( 1)Br 2 -Al 4 0.13519 0.00163 122(g),118(v),117(g),123(g) 124(g),64(g),73(g),67(g) 122. BD*( 1)Br 3 -Al 4 0.13519 0.00163 121(g),117(v),118(g),123(g) 124(g),68(g),73(g),71(g) 123. BD*( 1)Al 4 -Cl 5 0.08077 0.10362 124. BD*( 1)Al 4 -Cl 6 0.08077 0.10362 ------------------------------- Total Lewis 162.95534 ( 99.3630%) Valence non-Lewis 0.86384 ( 0.5267%) Rydberg non-Lewis 0.18082 ( 0.1103%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. 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 --- -5.4042 -5.0662 -3.4974 -0.0040 -0.0036 -0.0027 Low frequencies --- 14.8547 63.2537 86.0200 Diagonal vibrational polarizability: 102.7857562 75.3240956 47.7212883 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 B2U AU B3G Frequencies -- 14.8547 63.2537 86.0197 Red. masses -- 41.0169 34.9689 47.7864 Frc consts -- 0.0053 0.0824 0.2083 IR Inten -- 0.3436 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 35 0.00 0.26 0.00 0.00 0.00 0.00 0.00 -0.38 0.00 3 35 0.00 0.26 0.00 0.00 0.00 0.00 0.00 0.38 0.00 4 13 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 17 0.37 -0.27 0.00 0.00 0.00 0.50 0.00 0.00 0.42 6 17 -0.37 -0.27 0.00 0.00 0.00 -0.50 0.00 0.00 -0.42 7 17 -0.37 -0.27 0.00 0.00 0.00 -0.50 0.00 0.00 0.42 8 17 0.37 -0.27 0.00 0.00 0.00 0.50 0.00 0.00 -0.42 4 5 6 AG B1U B1G Frequencies -- 86.8993 107.5673 111.0835 Red. masses -- 36.1664 44.4381 32.7368 Frc consts -- 0.1609 0.3029 0.2380 IR Inten -- 0.0000 4.5789 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 -0.20 0.00 0.00 0.00 0.00 0.14 0.00 -0.37 0.00 2 35 0.00 0.00 0.15 0.00 0.00 0.33 0.00 0.00 0.00 3 35 0.00 0.00 -0.15 0.00 0.00 0.33 0.00 0.00 0.00 4 13 0.20 0.00 0.00 0.00 0.00 0.14 0.00 0.37 0.00 5 17 0.45 -0.13 0.00 0.00 0.00 -0.43 0.39 0.17 0.00 6 17 0.45 0.13 0.00 0.00 0.00 -0.43 -0.39 0.17 0.00 7 17 -0.45 -0.13 0.00 0.00 0.00 -0.43 0.39 -0.17 0.00 8 17 -0.45 0.13 0.00 0.00 0.00 -0.43 -0.39 -0.17 0.00 7 8 9 B3U B2G B2U Frequencies -- 125.6919 134.8777 138.3355 Red. masses -- 40.8784 47.1405 39.3250 Frc consts -- 0.3805 0.5053 0.4434 IR Inten -- 8.1474 0.0000 7.0464 Atom AN X Y Z X Y Z X Y Z 1 13 0.14 0.00 0.00 0.00 0.00 -0.30 0.00 -0.34 0.00 2 35 0.27 0.00 0.00 0.39 0.00 0.00 0.00 0.27 0.00 3 35 0.27 0.00 0.00 -0.39 0.00 0.00 0.00 0.27 0.00 4 13 0.14 0.00 0.00 0.00 0.00 0.30 0.00 -0.34 0.00 5 17 -0.35 0.28 0.00 0.00 0.00 -0.36 -0.36 -0.17 0.00 6 17 -0.35 -0.28 0.00 0.00 0.00 -0.36 0.36 -0.17 0.00 7 17 -0.35 -0.28 0.00 0.00 0.00 0.36 0.36 -0.17 0.00 8 17 -0.35 0.28 0.00 0.00 0.00 0.36 -0.36 -0.17 0.00 10 11 12 AG B2G B3U Frequencies -- 162.7279 197.0903 241.0949 Red. masses -- 53.6284 30.8924 37.0021 Frc consts -- 0.8367 0.7070 1.2672 IR Inten -- 0.0000 0.0000 99.6948 Atom AN X Y Z X Y Z X Y Z 1 13 -0.29 0.00 0.00 0.00 0.00 0.68 -0.47 0.00 0.00 2 35 0.00 0.00 0.48 0.19 0.00 0.00 0.25 0.00 0.00 3 35 0.00 0.00 -0.48 -0.19 0.00 0.00 0.25 0.00 0.00 4 13 0.29 0.00 0.00 0.00 0.00 -0.68 -0.47 0.00 0.00 5 17 -0.15 0.27 0.00 0.00 0.00 0.02 -0.10 -0.31 0.00 6 17 -0.15 -0.27 0.00 0.00 0.00 0.02 -0.10 0.31 0.00 7 17 0.15 0.27 0.00 0.00 0.00 -0.02 -0.10 0.31 0.00 8 17 0.15 -0.27 0.00 0.00 0.00 -0.02 -0.10 -0.31 0.00 13 14 15 AG B1U B3U Frequencies -- 246.8187 341.4037 467.2840 Red. masses -- 36.5387 30.2306 30.5895 Frc consts -- 1.3115 2.0760 3.9354 IR Inten -- 0.0000 160.5633 346.8790 Atom AN X Y Z X Y Z X Y Z 1 13 -0.45 0.00 0.00 0.00 0.00 0.68 0.53 0.00 0.00 2 35 0.00 0.00 -0.23 0.00 0.00 -0.17 -0.03 0.00 0.00 3 35 0.00 0.00 0.23 0.00 0.00 -0.17 -0.03 0.00 0.00 4 13 0.45 0.00 0.00 0.00 0.00 0.68 0.53 0.00 0.00 5 17 0.11 0.34 0.00 0.00 0.00 -0.07 -0.17 -0.28 0.00 6 17 0.11 -0.34 0.00 0.00 0.00 -0.07 -0.17 0.28 0.00 7 17 -0.11 0.34 0.00 0.00 0.00 -0.07 -0.17 0.28 0.00 8 17 -0.11 -0.34 0.00 0.00 0.00 -0.07 -0.17 -0.28 0.00 16 17 18 AG B1G B2U Frequencies -- 493.9622 608.0307 616.2348 Red. masses -- 30.0639 29.1545 29.0953 Frc consts -- 4.3220 6.3505 6.5098 IR Inten -- 0.0000 0.0000 331.7736 Atom AN X Y Z X Y Z X Y Z 1 13 0.56 0.00 0.00 0.00 0.60 0.00 0.00 0.61 0.00 2 35 0.00 0.00 0.03 0.00 0.00 0.00 0.00 -0.01 0.00 3 35 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 -0.01 0.00 4 13 -0.56 0.00 0.00 0.00 -0.60 0.00 0.00 0.61 0.00 5 17 0.16 0.26 0.00 0.12 0.23 0.00 -0.12 -0.23 0.00 6 17 0.16 -0.26 0.00 -0.12 0.23 0.00 0.12 -0.23 0.00 7 17 -0.16 0.26 0.00 0.12 -0.23 0.00 0.12 -0.23 0.00 8 17 -0.16 -0.26 0.00 -0.12 -0.23 0.00 -0.12 -0.23 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 35 and mass 78.91834 Atom 3 has atomic number 35 and mass 78.91834 Atom 4 has atomic number 13 and mass 26.98154 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 17 and mass 34.96885 Atom 8 has atomic number 17 and mass 34.96885 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3468.071866035.328946162.66121 X 1.00000 0.00000 0.00000 Y 0.00000 0.00000 1.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 4. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02497 0.01435 0.01405 Rotational constants (GHZ): 0.52039 0.29903 0.29285 Zero-point vibrational energy 25380.2 (Joules/Mol) 6.06600 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 21.37 91.01 123.76 125.03 154.77 (Kelvin) 159.82 180.84 194.06 199.03 234.13 283.57 346.88 355.12 491.20 672.32 710.70 874.82 886.62 Zero-point correction= 0.009667 (Hartree/Particle) Thermal correction to Energy= 0.022526 Thermal correction to Enthalpy= 0.023470 Thermal correction to Gibbs Free Energy= -0.033533 Sum of electronic and zero-point Energies= -2352.396641 Sum of electronic and thermal Energies= -2352.383782 Sum of electronic and thermal Enthalpies= -2352.382837 Sum of electronic and thermal Free Energies= -2352.439841 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.135 36.950 119.973 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 30.467 Vibrational 12.358 30.989 46.039 Vibration 1 0.593 1.986 7.225 Vibration 2 0.597 1.972 4.353 Vibration 3 0.601 1.959 3.749 Vibration 4 0.601 1.958 3.729 Vibration 5 0.606 1.943 3.312 Vibration 6 0.607 1.940 3.250 Vibration 7 0.611 1.927 3.011 Vibration 8 0.613 1.919 2.875 Vibration 9 0.614 1.915 2.827 Vibration 10 0.623 1.888 2.518 Vibration 11 0.636 1.844 2.160 Vibration 12 0.658 1.777 1.795 Vibration 13 0.661 1.768 1.753 Vibration 14 0.721 1.593 1.206 Vibration 15 0.825 1.323 0.745 Vibration 16 0.850 1.263 0.673 Vibration 17 0.967 1.015 0.436 Vibration 18 0.976 0.998 0.423 Q Log10(Q) Ln(Q) Total Bot 0.265424D+16 15.423940 35.514934 Total V=0 0.741900D+20 19.870346 45.753161 Vib (Bot) 0.100741D+02 1.003207 2.309970 Vib (Bot) 1 0.139471D+02 1.144484 2.635273 Vib (Bot) 2 0.326341D+01 0.513671 1.182772 Vib (Bot) 3 0.239183D+01 0.378730 0.872059 Vib (Bot) 4 0.236727D+01 0.374248 0.861738 Vib (Bot) 5 0.190501D+01 0.279897 0.644486 Vib (Bot) 6 0.184334D+01 0.265605 0.611578 Vib (Bot) 7 0.162367D+01 0.210497 0.484688 Vib (Bot) 8 0.150960D+01 0.178862 0.411846 Vib (Bot) 9 0.147053D+01 0.167474 0.385622 Vib (Bot) 10 0.124130D+01 0.093878 0.216162 Vib (Bot) 11 0.101281D+01 0.005529 0.012732 Vib (Bot) 12 0.812887D+00 -0.089970 -0.207163 Vib (Bot) 13 0.791935D+00 -0.101310 -0.233276 Vib (Bot) 14 0.543404D+00 -0.264877 -0.609902 Vib (Bot) 15 0.361792D+00 -0.441541 -1.016686 Vib (Bot) 16 0.334503D+00 -0.475600 -1.095110 Vib (Bot) 17 0.243549D+00 -0.613414 -1.412438 Vib (Bot) 18 0.238256D+00 -0.622957 -1.434411 Vib (V=0) 0.281587D+06 5.449613 12.548197 Vib (V=0) 1 0.144561D+02 1.160050 2.671115 Vib (V=0) 2 0.380149D+01 0.579954 1.335393 Vib (V=0) 3 0.294353D+01 0.468869 1.079611 Vib (V=0) 4 0.291950D+01 0.465308 1.071412 Vib (V=0) 5 0.246953D+01 0.392614 0.904028 Vib (V=0) 6 0.240995D+01 0.382007 0.879604 Vib (V=0) 7 0.219891D+01 0.342208 0.787962 Vib (V=0) 8 0.209025D+01 0.320198 0.737284 Vib (V=0) 9 0.205321D+01 0.312433 0.719404 Vib (V=0) 10 0.183822D+01 0.264398 0.608798 Vib (V=0) 11 0.162951D+01 0.212057 0.488279 Vib (V=0) 12 0.145435D+01 0.162669 0.374559 Vib (V=0) 13 0.143657D+01 0.157326 0.362257 Vib (V=0) 14 0.123844D+01 0.092874 0.213849 Vib (V=0) 15 0.111717D+01 0.048118 0.110795 Vib (V=0) 16 0.110157D+01 0.042014 0.096741 Vib (V=0) 17 0.105616D+01 0.023730 0.054641 Vib (V=0) 18 0.105386D+01 0.022785 0.052464 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.101640D+07 6.007065 13.831779 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000028557 0.000000000 0.000000000 2 35 0.000000000 0.000092244 0.000000000 3 35 0.000000000 -0.000092244 0.000000000 4 13 0.000028557 0.000000000 0.000000000 5 17 -0.000014456 0.000000000 -0.000008844 6 17 -0.000014456 0.000000000 0.000008844 7 17 0.000014456 0.000000000 -0.000008844 8 17 0.000014456 0.000000000 0.000008844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092244 RMS 0.000028721 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000067667 RMS 0.000028109 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 --- 0.00137 0.02289 0.03309 0.03777 0.03928 Eigenvalues --- 0.04546 0.05419 0.05943 0.06228 0.06934 Eigenvalues --- 0.07063 0.08770 0.09137 0.10655 0.16852 Eigenvalues --- 0.17027 0.17716 0.18049 Angle between quadratic step and forces= 15.01 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00059549 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 3.71D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70371 0.00003 0.00000 0.00043 0.00043 4.70414 R2 4.70371 0.00003 0.00000 0.00043 0.00043 4.70414 R3 3.95612 -0.00001 0.00000 -0.00009 -0.00009 3.95603 R4 3.95612 -0.00001 0.00000 -0.00009 -0.00009 3.95603 R5 4.70371 0.00003 0.00000 0.00043 0.00043 4.70414 R6 4.70371 0.00003 0.00000 0.00043 0.00043 4.70414 R7 3.95612 -0.00001 0.00000 -0.00009 -0.00009 3.95603 R8 3.95612 -0.00001 0.00000 -0.00009 -0.00009 3.95603 A1 1.60038 0.00007 0.00000 0.00061 0.00061 1.60099 A2 1.91675 -0.00002 0.00000 -0.00022 -0.00022 1.91653 A3 1.91675 -0.00002 0.00000 -0.00022 -0.00022 1.91653 A4 1.91675 -0.00002 0.00000 -0.00022 -0.00022 1.91653 A5 1.91675 -0.00002 0.00000 -0.00022 -0.00022 1.91653 A6 2.12472 0.00002 0.00000 0.00034 0.00034 2.12506 A7 1.54122 -0.00007 0.00000 -0.00061 -0.00061 1.54061 A8 1.54122 -0.00007 0.00000 -0.00061 -0.00061 1.54061 A9 1.60038 0.00007 0.00000 0.00061 0.00061 1.60099 A10 1.91675 -0.00002 0.00000 -0.00022 -0.00022 1.91653 A11 1.91675 -0.00002 0.00000 -0.00022 -0.00022 1.91653 A12 1.91675 -0.00002 0.00000 -0.00022 -0.00022 1.91653 A13 1.91675 -0.00002 0.00000 -0.00022 -0.00022 1.91653 A14 2.12472 0.00002 0.00000 0.00034 0.00034 2.12506 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.95118 0.00000 0.00000 -0.00003 -0.00004 1.95115 D3 -1.95118 0.00000 0.00000 0.00003 0.00004 -1.95115 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.95118 0.00000 0.00000 0.00003 0.00004 -1.95115 D6 1.95118 0.00000 0.00000 -0.00003 -0.00004 1.95115 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -1.95118 0.00000 0.00000 0.00003 0.00004 -1.95115 D9 1.95118 0.00000 0.00000 -0.00003 -0.00004 1.95115 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.95118 0.00000 0.00000 -0.00003 -0.00004 1.95115 D12 -1.95118 0.00000 0.00000 0.00003 0.00004 -1.95115 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.001356 0.001800 YES RMS Displacement 0.000596 0.001200 YES Predicted change in Energy=-1.340348D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.4891 -DE/DX = 0.0 ! ! R2 R(1,3) 2.4891 -DE/DX = 0.0 ! ! R3 R(1,7) 2.0935 -DE/DX = 0.0 ! ! R4 R(1,8) 2.0935 -DE/DX = 0.0 ! ! R5 R(2,4) 2.4891 -DE/DX = 0.0 ! ! R6 R(3,4) 2.4891 -DE/DX = 0.0 ! ! R7 R(4,5) 2.0935 -DE/DX = 0.0 ! ! R8 R(4,6) 2.0935 -DE/DX = 0.0 ! ! A1 A(2,1,3) 91.6949 -DE/DX = 0.0001 ! ! A2 A(2,1,7) 109.822 -DE/DX = 0.0 ! ! A3 A(2,1,8) 109.822 -DE/DX = 0.0 ! ! A4 A(3,1,7) 109.822 -DE/DX = 0.0 ! ! A5 A(3,1,8) 109.822 -DE/DX = 0.0 ! ! A6 A(7,1,8) 121.7376 -DE/DX = 0.0 ! ! A7 A(1,2,4) 88.3051 -DE/DX = -0.0001 ! ! A8 A(1,3,4) 88.3051 -DE/DX = -0.0001 ! ! A9 A(2,4,3) 91.6949 -DE/DX = 0.0001 ! ! A10 A(2,4,5) 109.822 -DE/DX = 0.0 ! ! A11 A(2,4,6) 109.822 -DE/DX = 0.0 ! ! A12 A(3,4,5) 109.822 -DE/DX = 0.0 ! ! A13 A(3,4,6) 109.822 -DE/DX = 0.0 ! ! A14 A(5,4,6) 121.7376 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) 0.0 -DE/DX = 0.0 ! ! D2 D(7,1,2,4) 111.7945 -DE/DX = 0.0 ! ! D3 D(8,1,2,4) -111.7945 -DE/DX = 0.0 ! ! D4 D(2,1,3,4) 0.0 -DE/DX = 0.0 ! ! D5 D(7,1,3,4) -111.7945 -DE/DX = 0.0 ! ! D6 D(8,1,3,4) 111.7945 -DE/DX = 0.0 ! ! D7 D(1,2,4,3) 0.0 -DE/DX = 0.0 ! ! D8 D(1,2,4,5) -111.7945 -DE/DX = 0.0 ! ! D9 D(1,2,4,6) 111.7945 -DE/DX = 0.0 ! ! D10 D(1,3,4,2) 0.0 -DE/DX = 0.0 ! ! D11 D(1,3,4,5) 111.7945 -DE/DX = 0.0 ! ! D12 D(1,3,4,6) -111.7945 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-005|Freq|RB3LYP|Gen|Al2Br2Cl4|MG4417|14 -May-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/Ch kBas Freq||br_bridge_opt_freq||0,1|Al,-1.7338335492,0.,0.|Br,0.,1.7858 954526,0.|Br,0.,-1.7858954526,0.|Al,1.7338335492,0.,0.|Cl,2.7529654205 ,0.,1.828675967|Cl,2.7529654205,0.,-1.828675967|Cl,-2.7529654205,0.,1. 828675967|Cl,-2.7529654205,0.,-1.828675967||Version=EM64W-G09RevD.01|S tate=1-AG|HF=-2352.4063078|RMSD=7.909e-010|RMSF=2.872e-005|ZeroPoint=0 .0096668|Thermal=0.0225262|Dipole=0.,0.,0.|DipoleDeriv=2.2642434,0.,0. ,0.,1.3909101,0.,0.,0.,1.8893655,-1.001404,0.,0.,0.,-0.7367288,0.,0.,0 .,-0.2779412,-1.001404,0.,0.,0.,-0.7367288,0.,0.,0.,-0.2779412,2.26424 34,0.,0.,0.,1.3909101,0.,0.,0.,1.8893655,-0.6314197,0.,-0.2488681,0.,- 0.3270907,0.,-0.3668741,0.,-0.8057122,-0.6314197,0.,0.2488681,0.,-0.32 70907,0.,0.3668741,0.,-0.8057122,-0.6314197,0.,0.2488681,0.,-0.3270907 ,0.,0.3668741,0.,-0.8057122,-0.6314197,0.,-0.2488681,0.,-0.3270907,0., -0.3668741,0.,-0.8057122|Polar=125.3882971,0.,90.4000362,0.,0.,105.371 8434|PG=D02H [C2(Al1.Al1),C2"(Br1.Br1),SG"(Cl4)]|NImag=0||0.14510989,0 .,0.06604735,0.,0.,0.26248450,-0.02302215,-0.00970161,0.,0.05676994,-0 .01900652,-0.03551435,0.,0.,0.08449265,0.,0.,-0.00763887,0.,0.,0.01364 040,-0.02302215,0.00970161,0.,0.00650985,0.,0.,0.05676994,0.01900652,- 0.03551435,0.,0.,-0.01649157,0.,0.,0.08449265,0.,0.,-0.00763887,0.,0., 0.00298119,0.,0.,0.01364040,-0.01547863,0.,0.,-0.02302215,0.01900652,0 .,-0.02302215,-0.01900652,0.,0.14510989,0.,0.03219894,0.,0.00970161,-0 .03551435,0.,-0.00970161,-0.03551435,0.,0.,0.06604735,0.,0.,0.00520494 ,0.,0.,-0.00763887,0.,0.,-0.00763887,0.,0.,0.26248450,0.00274486,0.,-0 .00000030,-0.00430887,0.00224514,-0.00372859,-0.00430887,-0.00224514,- 0.00372859,-0.04453834,0.,-0.06407780,0.04934066,0.,-0.00463898,0.,0.0 0510866,0.00075690,0.00260942,-0.00510866,0.00075690,-0.00260942,0.,-0 .00896982,0.,0.,0.00793600,0.00222042,0.,-0.00136199,-0.00349386,0.000 68065,-0.00033596,-0.00349386,-0.00068065,-0.00033596,-0.06138219,0.,- 0.12484385,0.06940625,0.,0.13375016,0.00274486,0.,0.00000030,-0.004308 87,0.00224514,0.00372859,-0.00430887,-0.00224514,0.00372859,-0.0445383 4,0.,0.06407780,0.00240216,0.,-0.00213180,0.04934066,0.,-0.00463898,0. ,0.00510866,0.00075690,-0.00260942,-0.00510866,0.00075690,0.00260942,0 .,-0.00896982,0.,0.,0.00277351,0.,0.,0.00793600,-0.00222042,0.,-0.0013 6199,0.00349386,-0.00068065,-0.00033596,0.00349386,0.00068065,-0.00033 596,0.06138219,0.,-0.12484385,0.00213180,0.,-0.00771457,-0.06940625,0. ,0.13375016,-0.04453834,0.,0.06407780,-0.00430887,-0.00224514,0.003728 59,-0.00430887,0.00224514,0.00372859,0.00274486,0.,0.00000030,-0.00068 366,0.,-0.00056109,-0.00064792,0.,0.00056386,0.04934066,0.,-0.00896982 ,0.,-0.00510866,0.00075690,0.00260942,0.00510866,0.00075690,-0.0026094 2,0.,-0.00463898,0.,0.,0.00062662,0.,0.,0.00075886,0.,0.,0.00793600,0. 06138219,0.,-0.12484385,0.00349386,0.00068065,-0.00033596,0.00349386,- 0.00068065,-0.00033596,-0.00222042,0.,-0.00136199,0.00056109,0.,0.0009 8848,0.00056386,0.,-0.00014630,-0.06940625,0.,0.13375016,-0.04453834,0 .,-0.06407780,-0.00430887,-0.00224514,-0.00372859,-0.00430887,0.002245 14,-0.00372859,0.00274486,0.,-0.00000030,-0.00064792,0.,-0.00056386,-0 .00068366,0.,0.00056109,0.00240216,0.,0.00213180,0.04934066,0.,-0.0089 6982,0.,-0.00510866,0.00075690,-0.00260942,0.00510866,0.00075690,0.002 60942,0.,-0.00463898,0.,0.,0.00075886,0.,0.,0.00062662,0.,0.,0.0027735 1,0.,0.,0.00793600,-0.06138219,0.,-0.12484385,-0.00349386,-0.00068065, -0.00033596,-0.00349386,0.00068065,-0.00033596,0.00222042,0.,-0.001361 99,-0.00056386,0.,-0.00014630,-0.00056109,0.,0.00098848,-0.00213180,0. ,-0.00771457,0.06940625,0.,0.13375016||0.00002856,0.,0.,0.,-0.00009224 ,0.,0.,0.00009224,0.,-0.00002856,0.,0.,0.00001446,0.,0.00000884,0.0000 1446,0.,-0.00000884,-0.00001446,0.,0.00000884,-0.00001446,0.,-0.000008 84|||@ CHILDREN YOU ARE VERY LITTLE, AND YOUR BONES ARE VERY BRITTLE; IF YOU WOULD GROW GREAT AND STATELY YOU MUST TRY TO WALK SEDATELY. YOU MUST STILL BE BRIGHT AND QUIET, AND CONTENT WITH SIMPLE DIET; AND REMAIN, THROUGH ALL BEWILD'RING INNOCENT AND HONEST CHILDREN. -- A CHILD'S GARDEN OF VERSE, ROBERT LOUIS STEVENSON Job cpu time: 0 days 0 hours 0 minutes 41.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue May 14 16:12:30 2019.