Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/rds/general/user/rcs-role-4/home/run/10056638/Gau-45201.inp" -scrdir="/rds/general/user/rcs-role-4/home/run/10056638/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 45202. 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: ES64L-G09RevD.01 24-Apr-2013 9-May-2019 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.154520.pbs/rwf ---------------------------------------------------------------------- # 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl 1.97426 -2.75267 0. Cl -1.97426 2.75267 0. Br 0. 0. 1.62715 Br 0. 0. -1.62715 Cl -1.83595 -2.62969 0. Cl 1.83595 2.62969 0. Al 0. 1.62301 0. Al 0. -1.62301 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 2.2746 estimate D2E/DX2 ! ! R2 R(2,7) 2.2746 estimate D2E/DX2 ! ! R3 R(3,7) 2.2982 estimate D2E/DX2 ! ! R4 R(3,8) 2.2982 estimate D2E/DX2 ! ! R5 R(4,7) 2.2982 estimate D2E/DX2 ! ! R6 R(4,8) 2.2982 estimate D2E/DX2 ! ! R7 R(5,8) 2.0938 estimate D2E/DX2 ! ! R8 R(6,7) 2.0938 estimate D2E/DX2 ! ! A1 A(7,3,8) 89.8539 estimate D2E/DX2 ! ! A2 A(7,4,8) 89.8539 estimate D2E/DX2 ! ! A3 A(2,7,3) 110.5319 estimate D2E/DX2 ! ! A4 A(2,7,4) 110.5319 estimate D2E/DX2 ! ! A5 A(2,7,6) 121.4852 estimate D2E/DX2 ! ! A6 A(3,7,4) 90.1461 estimate D2E/DX2 ! ! A7 A(3,7,6) 109.8485 estimate D2E/DX2 ! ! A8 A(4,7,6) 109.8485 estimate D2E/DX2 ! ! A9 A(1,8,3) 110.5319 estimate D2E/DX2 ! ! A10 A(1,8,4) 110.5319 estimate D2E/DX2 ! ! A11 A(1,8,5) 121.4852 estimate D2E/DX2 ! ! A12 A(3,8,4) 90.1461 estimate D2E/DX2 ! ! A13 A(3,8,5) 109.8485 estimate D2E/DX2 ! ! A14 A(4,8,5) 109.8485 estimate D2E/DX2 ! ! D1 D(8,3,7,2) 112.0538 estimate D2E/DX2 ! ! D2 D(8,3,7,4) 0.0 estimate D2E/DX2 ! ! D3 D(8,3,7,6) -111.2169 estimate D2E/DX2 ! ! D4 D(7,3,8,1) 112.0538 estimate D2E/DX2 ! ! D5 D(7,3,8,4) 0.0 estimate D2E/DX2 ! ! D6 D(7,3,8,5) -111.2169 estimate D2E/DX2 ! ! D7 D(8,4,7,2) -112.0538 estimate D2E/DX2 ! ! D8 D(8,4,7,3) 0.0 estimate D2E/DX2 ! ! D9 D(8,4,7,6) 111.2169 estimate D2E/DX2 ! ! D10 D(7,4,8,1) -112.0538 estimate D2E/DX2 ! ! D11 D(7,4,8,3) 0.0 estimate D2E/DX2 ! ! D12 D(7,4,8,5) 111.2169 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 17 0 1.974256 -2.752665 0.000000 2 17 0 -1.974256 2.752665 0.000000 3 35 0 0.000000 0.000000 1.627150 4 35 0 0.000000 0.000000 -1.627150 5 17 0 -1.835945 -2.629691 0.000000 6 17 0 1.835945 2.629691 0.000000 7 13 0 0.000000 1.623006 0.000000 8 13 0 0.000000 -1.623006 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 6.774910 0.000000 3 Br 3.757987 3.757987 0.000000 4 Br 3.757987 3.757987 3.254300 0.000000 5 Cl 3.812185 5.384133 3.596330 3.596330 0.000000 6 Cl 5.384133 3.812185 3.596330 3.596330 6.414349 7 Al 4.800436 2.274602 2.298209 2.298209 4.632076 8 Al 2.274602 4.800436 2.298209 2.298209 2.093826 6 7 8 6 Cl 0.000000 7 Al 2.093826 0.000000 8 Al 4.632076 3.246012 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Br.Br),SGH(Al2Cl4)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.974256 -2.752665 0.000000 2 17 0 -1.974256 2.752665 0.000000 3 35 0 0.000000 0.000000 1.627150 4 35 0 0.000000 0.000000 -1.627150 5 17 0 -1.835945 -2.629691 0.000000 6 17 0 1.835945 2.629691 0.000000 7 13 0 0.000000 1.623006 0.000000 8 13 0 0.000000 -1.623006 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5472682 0.3205960 0.3037045 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 17 No pseudopotential on this center. 2 17 No pseudopotential on this center. 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 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 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 13 No pseudopotential on this center. 8 13 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 0.2518010000D+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 **** 2 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 **** 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 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 **** 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 0.1398310000D+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 **** 8 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 **** There are 46 symmetry adapted cartesian basis functions of AG symmetry. There are 19 symmetry adapted cartesian basis functions of BG symmetry. There are 19 symmetry adapted cartesian basis functions of AU symmetry. There are 46 symmetry adapted cartesian basis functions of BU symmetry. There are 43 symmetry adapted basis functions of AG symmetry. There are 19 symmetry adapted basis functions of BG symmetry. There are 19 symmetry adapted basis functions of AU symmetry. There are 43 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 753.6134317051 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 682 LenP2D= 4016. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 4.73D-03 NBF= 43 19 19 43 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 43 19 19 43 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 (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BG) (AG) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (AU) (BU) (AU) (BG) (AG) (BU) (BG) Virtual (AG) (BU) (AU) (BU) (AG) (AG) (BU) (BG) (AG) (BG) (BU) (BU) (AU) (AG) (AG) (BU) (AG) (BU) (AG) (AG) (AU) (BU) (BG) (AU) (AG) (BG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (BG) (AG) (BU) (AG) (BU) (BG) (BU) (AU) (AG) (BU) (AG) (BU) (BU) (AU) (AG) (BG) (AG) (BG) (AU) (BU) (BU) (AG) (AU) (BG) (AU) (BG) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=37821464. 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) = -2352.36774974 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AU) (AG) (BU) (BG) (AU) (AG) (BG) (BU) Virtual (AG) (BU) (AU) (BU) (AG) (BU) (AG) (BG) (AG) (BG) (BU) (BU) (AU) (AG) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (BG) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (AU) (BG) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.53983-101.53982-101.52608-101.52607 -56.16346 Alpha occ. eigenvalues -- -56.16346 -9.47365 -9.47363 -9.45722 -9.45721 Alpha occ. eigenvalues -- -7.23325 -7.23325 -7.22857 -7.22857 -7.22843 Alpha occ. eigenvalues -- -7.22842 -7.21742 -7.21742 -7.21219 -7.21219 Alpha occ. eigenvalues -- -7.21206 -7.21205 -4.25444 -4.25444 -2.80875 Alpha occ. eigenvalues -- -2.80875 -2.80790 -2.80787 -2.80503 -2.80502 Alpha occ. eigenvalues -- -0.89628 -0.85648 -0.84077 -0.83729 -0.81026 Alpha occ. eigenvalues -- -0.80928 -0.52438 -0.50760 -0.46612 -0.43599 Alpha occ. eigenvalues -- -0.43140 -0.40629 -0.39442 -0.39308 -0.39138 Alpha occ. eigenvalues -- -0.37091 -0.35899 -0.35554 -0.35084 -0.34737 Alpha occ. eigenvalues -- -0.33389 -0.32980 -0.32806 -0.32647 Alpha virt. eigenvalues -- -0.06843 -0.04684 -0.03076 0.00308 0.02874 Alpha virt. eigenvalues -- 0.03394 0.03451 0.03811 0.08766 0.11643 Alpha virt. eigenvalues -- 0.13008 0.14495 0.14959 0.16748 0.18311 Alpha virt. eigenvalues -- 0.19538 0.30212 0.33054 0.33101 0.33350 Alpha virt. eigenvalues -- 0.34392 0.34724 0.36551 0.40152 0.41479 Alpha virt. eigenvalues -- 0.42432 0.42674 0.44435 0.46279 0.46411 Alpha virt. eigenvalues -- 0.48600 0.50071 0.51248 0.53971 0.54953 Alpha virt. eigenvalues -- 0.55256 0.55788 0.58148 0.60133 0.60835 Alpha virt. eigenvalues -- 0.61183 0.61800 0.64415 0.65004 0.68243 Alpha virt. eigenvalues -- 0.68445 0.70784 0.78438 0.85085 0.85119 Alpha virt. eigenvalues -- 0.85216 0.85232 0.86964 0.86982 0.87024 Alpha virt. eigenvalues -- 0.87390 0.88993 0.89475 0.90394 0.91539 Alpha virt. eigenvalues -- 0.93178 0.93673 0.96210 1.00092 1.14310 Alpha virt. eigenvalues -- 1.15871 1.24072 1.24782 19.34331 20.07734 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (BU)--O (AG)--O (BU)--O (AG)--O Eigenvalues -- -101.53983-101.53982-101.52608-101.52607 -56.16346 1 1 Cl 1S -0.00034 0.00024 0.70461 0.70462 0.00000 2 2S 0.00000 0.00000 0.00898 0.00898 -0.00003 3 2PX 0.00000 -0.00001 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0.00000 110 2PY -0.00006 0.00000 0.00018 0.00000 0.00011 111 2PZ 0.00000 0.00001 0.00000 0.00000 0.00000 112 3S -0.00154 0.00000 0.00292 0.00000 0.00382 113 3PX 0.00000 0.00000 0.00000 0.00106 0.00000 114 3PY 0.00383 0.00000 -0.00624 0.00000 -0.00338 115 3PZ 0.00000 -0.00166 0.00000 0.00000 0.00000 116 4S -0.00624 0.00000 -0.01297 0.00000 -0.01927 117 4PX 0.00000 0.00000 0.00000 0.00119 0.00000 118 4PY -0.00338 0.00000 -0.01927 0.00000 -0.01200 119 4PZ 0.00000 -0.00042 0.00000 0.00000 0.00000 120 5D 0 0.00131 0.00000 -0.00016 0.00000 -0.00019 121 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 122 5D-1 0.00000 -0.00041 0.00000 0.00000 0.00000 123 5D+2 0.00146 0.00000 0.00028 0.00000 0.00023 124 5D-2 0.00000 0.00000 0.00000 0.00027 0.00000 101 102 103 104 105 101 4PZ 0.02030 102 5D 0 0.00000 0.00937 103 5D+1 0.00000 0.00000 0.01136 104 5D-1 0.00000 0.00000 0.00000 0.02374 105 5D+2 0.00000 0.00000 0.00000 0.00000 0.02275 106 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 107 8 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 -0.00001 0.00000 0.00000 -0.00001 111 2PZ -0.00001 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00064 0.00000 0.00000 0.00016 113 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 114 3PY 0.00000 0.00131 0.00000 0.00000 0.00146 115 3PZ -0.00042 0.00000 0.00000 -0.00041 0.00000 116 4S 0.00000 -0.00016 0.00000 0.00000 0.00028 117 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 118 4PY 0.00000 -0.00019 0.00000 0.00000 0.00023 119 4PZ 0.00014 0.00000 0.00000 -0.00019 0.00000 120 5D 0 0.00000 -0.00011 0.00000 0.00000 0.00020 121 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 122 5D-1 -0.00019 0.00000 0.00000 -0.00003 0.00000 123 5D+2 0.00000 0.00020 0.00000 0.00000 0.00042 124 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 106 107 108 109 110 106 5D-2 0.01919 107 8 Al 1S 0.00000 2.13094 108 2S 0.00000 -0.13213 2.20273 109 2PX 0.00000 0.00000 0.00000 2.00714 110 2PY 0.00000 0.00000 0.00000 0.00000 2.00243 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00014 -0.04610 0.00000 0.00000 113 3PX 0.00021 0.00000 0.00000 -0.00777 0.00000 114 3PY 0.00000 0.00000 0.00000 0.00000 -0.00449 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4S 0.00000 0.00002 -0.00104 0.00000 0.00000 117 4PX 0.00027 0.00000 0.00000 -0.00069 0.00000 118 4PY 0.00000 0.00000 0.00000 0.00000 -0.00112 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 0.00013 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 2PZ 1.99703 112 3S 0.00000 0.58330 113 3PX 0.00000 0.00000 0.25754 114 3PY 0.00000 0.00000 0.00000 0.22368 115 3PZ -0.00066 0.00000 0.00000 0.00000 0.16755 116 4S 0.00000 -0.02257 0.00000 0.00000 0.00000 117 4PX 0.00000 0.00000 -0.00220 0.00000 0.00000 118 4PY 0.00000 0.00000 0.00000 -0.00084 0.00000 119 4PZ -0.00092 0.00000 0.00000 0.00000 -0.00011 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 0.04908 117 4PX 0.00000 0.01351 118 4PY 0.00000 0.00000 0.05451 119 4PZ 0.00000 0.00000 0.00000 0.02030 120 5D 0 0.00000 0.00000 0.00000 0.00000 0.00937 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 0.01136 122 5D-1 0.00000 0.02374 123 5D+2 0.00000 0.00000 0.02275 124 5D-2 0.00000 0.00000 0.00000 0.01919 Gross orbital populations: 1 1 1 Cl 1S 1.99965 2 2S 1.99707 3 2PX 1.99023 4 2PY 1.99118 5 2PZ 1.99173 6 3S 1.40830 7 3PX 1.12420 8 3PY 1.22143 9 3PZ 1.25883 10 4S 0.55601 11 4PX 0.49517 12 4PY 0.58772 13 4PZ 0.66334 14 5D 0 0.00139 15 5D+1 0.00090 16 5D-1 0.00039 17 5D+2 0.00202 18 5D-2 0.00350 19 2 Cl 1S 1.99965 20 2S 1.99707 21 2PX 1.99023 22 2PY 1.99118 23 2PZ 1.99173 24 3S 1.40830 25 3PX 1.12420 26 3PY 1.22143 27 3PZ 1.25883 28 4S 0.55601 29 4PX 0.49517 30 4PY 0.58772 31 4PZ 0.66334 32 5D 0 0.00139 33 5D+1 0.00090 34 5D-1 0.00039 35 5D+2 0.00202 36 5D-2 0.00350 37 3 Br 1S 0.48079 38 2S 1.47164 39 3PX 1.02436 40 3PY 0.90289 41 3PZ 0.95294 42 4PX 0.86908 43 4PY 0.58742 44 4PZ 0.66225 45 4 Br 1S 0.48079 46 2S 1.47164 47 3PX 1.02436 48 3PY 0.90289 49 3PZ 0.95294 50 4PX 0.86908 51 4PY 0.58742 52 4PZ 0.66225 53 5 Cl 1S 1.99965 54 2S 1.99705 55 2PX 1.99027 56 2PY 1.99121 57 2PZ 1.99165 58 3S 1.40929 59 3PX 1.14558 60 3PY 1.23774 61 3PZ 1.26016 62 4S 0.52450 63 4PX 0.43132 64 4PY 0.55395 65 4PZ 0.63749 66 5D 0 0.00177 67 5D+1 0.00160 68 5D-1 0.00065 69 5D+2 0.00314 70 5D-2 0.00445 71 6 Cl 1S 1.99965 72 2S 1.99705 73 2PX 1.99027 74 2PY 1.99121 75 2PZ 1.99165 76 3S 1.40929 77 3PX 1.14558 78 3PY 1.23774 79 3PZ 1.26016 80 4S 0.52450 81 4PX 0.43132 82 4PY 0.55395 83 4PZ 0.63749 84 5D 0 0.00177 85 5D+1 0.00160 86 5D-1 0.00065 87 5D+2 0.00314 88 5D-2 0.00445 89 7 Al 1S 1.99971 90 2S 1.99545 91 2PX 1.98814 92 2PY 1.98725 93 2PZ 1.98725 94 3S 0.84740 95 3PX 0.50195 96 3PY 0.45465 97 3PZ 0.37861 98 4S -0.06334 99 4PX 0.03437 100 4PY 0.05760 101 4PZ 0.04840 102 5D 0 0.04427 103 5D+1 0.04741 104 5D-1 0.09546 105 5D+2 0.08530 106 5D-2 0.08420 107 8 Al 1S 1.99971 108 2S 1.99545 109 2PX 1.98814 110 2PY 1.98725 111 2PZ 1.98725 112 3S 0.84740 113 3PX 0.50195 114 3PY 0.45465 115 3PZ 0.37861 116 4S -0.06334 117 4PX 0.03437 118 4PY 0.05760 119 4PZ 0.04840 120 5D 0 0.04427 121 5D+1 0.04741 122 5D-1 0.09546 123 5D+2 0.08530 124 5D-2 0.08420 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.979036 -0.000002 -0.017083 -0.017083 -0.013635 0.000066 2 Cl -0.000002 16.979036 -0.017083 -0.017083 0.000066 -0.013635 3 Br -0.017083 -0.017083 6.610852 -0.083019 -0.023072 -0.023072 4 Br -0.017083 -0.017083 -0.083019 6.610852 -0.023072 -0.023072 5 Cl -0.013635 0.000066 -0.023072 -0.023072 16.826858 -0.000005 6 Cl 0.000066 -0.013635 -0.023072 -0.023072 -0.000005 16.826858 7 Al -0.006414 0.368173 0.251927 0.251927 -0.006219 0.420562 8 Al 0.368173 -0.006414 0.251927 0.251927 0.420562 -0.006219 7 8 1 Cl -0.006414 0.368173 2 Cl 0.368173 -0.006414 3 Br 0.251927 0.251927 4 Br 0.251927 0.251927 5 Cl -0.006219 0.420562 6 Cl 0.420562 -0.006219 7 Al 11.355201 -0.061075 8 Al -0.061075 11.355201 Mulliken charges: 1 1 Cl -0.293059 2 Cl -0.293059 3 Br 0.048622 4 Br 0.048622 5 Cl -0.181481 6 Cl -0.181481 7 Al 0.425918 8 Al 0.425918 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.293059 2 Cl -0.293059 3 Br 0.048622 4 Br 0.048622 5 Cl -0.181481 6 Cl -0.181481 7 Al 0.425918 8 Al 0.425918 Electronic spatial extent (au): = 3271.4706 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= -117.3129 YY= -121.0694 ZZ= -101.1212 XY= 4.2776 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1451 YY= -7.9016 ZZ= 12.0466 XY= 4.2776 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= -1266.9242 YYYY= -2909.9870 ZZZZ= -589.1214 XXXY= 73.0855 XXXZ= 0.0000 YYYX= 90.7694 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -728.7176 XXZZ= -315.4382 YYZZ= -543.5735 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 19.2506 N-N= 7.536134317051D+02 E-N=-7.091700622561D+03 KE= 2.329901437146D+03 Symmetry AG KE= 1.051163667734D+03 Symmetry BG KE= 1.136414542245D+02 Symmetry AU KE= 1.131220271525D+02 Symmetry BU KE= 1.051974288034D+03 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -101.539826 137.060249 2 (BU)--O -101.539821 137.060911 3 (AG)--O -101.526078 137.061185 4 (BU)--O -101.526074 137.061751 5 (AG)--O -56.163462 79.223662 6 (BU)--O -56.163460 79.223809 7 (AG)--O -9.473647 21.704639 8 (BU)--O -9.473633 21.706382 9 (AG)--O -9.457222 21.708224 10 (BU)--O -9.457210 21.709750 11 (BU)--O -7.233249 20.535176 12 (AG)--O -7.233247 20.535436 13 (BG)--O -7.228571 20.546359 14 (AU)--O -7.228567 20.547009 15 (BU)--O -7.228433 20.543717 16 (AG)--O -7.228422 20.545616 17 (BU)--O -7.217416 20.539771 18 (AG)--O -7.217415 20.539881 19 (BG)--O -7.212193 20.548691 20 (AU)--O -7.212190 20.549199 21 (BU)--O -7.212062 20.546403 22 (AG)--O -7.212052 20.548232 23 (BU)--O -4.254440 10.835972 24 (AG)--O -4.254439 10.836253 25 (BG)--O -2.808750 9.808691 26 (AU)--O -2.808747 9.809127 27 (AG)--O -2.807903 9.801637 28 (BU)--O -2.807870 9.800321 29 (AG)--O -2.805026 9.805586 30 (BU)--O -2.805018 9.806799 31 (AG)--O -0.896276 0.591797 32 (AU)--O -0.856483 0.508292 33 (BU)--O -0.840765 3.028912 34 (AG)--O -0.837292 2.971958 35 (BU)--O -0.810261 3.067940 36 (AG)--O -0.809277 3.062776 37 (BU)--O -0.524380 1.248271 38 (AG)--O -0.507600 0.952954 39 (BG)--O -0.466122 0.819933 40 (BU)--O -0.435991 1.173641 41 (AG)--O -0.431399 1.994578 42 (BU)--O -0.406290 1.820177 43 (AU)--O -0.394416 0.850209 44 (AG)--O -0.393079 2.193171 45 (BG)--O -0.391384 0.817311 46 (BU)--O -0.370907 1.889221 47 (AU)--O -0.358986 2.100405 48 (AG)--O -0.355537 2.177994 49 (BU)--O -0.350844 2.160112 50 (BG)--O -0.347365 2.096595 51 (AU)--O -0.333887 2.196773 52 (AG)--O -0.329797 2.266003 53 (BG)--O -0.328065 2.183148 54 (BU)--O -0.326469 2.228109 55 (AG)--V -0.068431 1.922124 56 (BU)--V -0.046844 2.147526 57 (AU)--V -0.030756 1.225430 58 (BU)--V 0.003085 1.268832 59 (AG)--V 0.028742 1.096517 60 (BU)--V 0.033945 1.147019 61 (AG)--V 0.034512 1.295078 62 (BG)--V 0.038111 1.136881 63 (AG)--V 0.087662 1.055451 64 (BG)--V 0.116434 1.195390 65 (BU)--V 0.130078 1.231355 66 (BU)--V 0.144949 1.516555 67 (AU)--V 0.149589 1.112807 68 (AG)--V 0.167476 1.405365 69 (AG)--V 0.183110 1.588726 70 (BU)--V 0.195382 0.973680 71 (AG)--V 0.302118 1.334839 72 (AG)--V 0.330539 1.631573 73 (BU)--V 0.331011 1.720923 74 (AU)--V 0.333501 1.657744 75 (BG)--V 0.343921 1.779351 76 (AG)--V 0.347241 1.561914 77 (BU)--V 0.365515 1.809380 78 (AU)--V 0.401516 1.397280 79 (BG)--V 0.414789 1.388536 80 (BU)--V 0.424317 1.610846 81 (AG)--V 0.426738 1.728293 82 (BG)--V 0.444353 1.573402 83 (AU)--V 0.462794 2.411920 84 (BU)--V 0.464111 2.231837 85 (AG)--V 0.485999 2.526145 86 (AG)--V 0.500711 2.500921 87 (BU)--V 0.512480 2.010352 88 (AU)--V 0.539711 2.335189 89 (BG)--V 0.549531 2.225614 90 (BU)--V 0.552563 2.391712 91 (BG)--V 0.557880 2.320427 92 (AG)--V 0.581483 2.862429 93 (BU)--V 0.601332 2.760116 94 (AG)--V 0.608354 2.542321 95 (BU)--V 0.611832 2.558598 96 (BG)--V 0.617998 1.509332 97 (AU)--V 0.644146 1.829212 98 (BU)--V 0.650039 2.964047 99 (AG)--V 0.682425 2.933145 100 (BU)--V 0.684454 2.141568 101 (AG)--V 0.707838 2.953721 102 (BU)--V 0.784384 2.114659 103 (AG)--V 0.850848 2.629251 104 (AU)--V 0.851191 2.621614 105 (BG)--V 0.852158 2.621177 106 (BU)--V 0.852322 2.625605 107 (BG)--V 0.869637 2.627045 108 (AU)--V 0.869818 2.625428 109 (AG)--V 0.870242 2.627913 110 (BU)--V 0.873901 2.628838 111 (BU)--V 0.889929 2.704128 112 (AG)--V 0.894749 2.756880 113 (AU)--V 0.903940 2.657702 114 (BG)--V 0.915393 2.649008 115 (AU)--V 0.931779 2.654110 116 (BG)--V 0.936728 2.652199 117 (AG)--V 0.962102 2.739203 118 (BU)--V 1.000924 2.701985 119 (AG)--V 1.143098 2.988835 120 (BU)--V 1.158711 2.987880 121 (AG)--V 1.240724 3.164328 122 (BU)--V 1.247816 3.163698 123 (AU)--V 19.343305 4.370031 124 (AG)--V 20.077341 4.442320 Total kinetic energy from orbitals= 2.329901437146D+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: Title Card Required Storage needed: 46708 in NPA, 61958 in NBO ( 917503600 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.88531 2 Cl 1 S Cor( 2S) 1.99985 -9.78712 3 Cl 1 S Val( 3S) 1.91053 -1.05402 4 Cl 1 S Ryd( 4S) 0.00023 0.66833 5 Cl 1 px Cor( 2p) 1.99997 -7.21286 6 Cl 1 px Val( 3p) 1.76221 -0.34021 7 Cl 1 px Ryd( 4p) 0.00062 0.51678 8 Cl 1 py Cor( 2p) 1.99998 -7.21031 9 Cl 1 py Val( 3p) 1.88739 -0.32980 10 Cl 1 py Ryd( 4p) 0.00030 0.55534 11 Cl 1 pz Cor( 2p) 1.99999 -7.20922 12 Cl 1 pz Val( 3p) 1.94211 -0.32576 13 Cl 1 pz Ryd( 4p) 0.00021 0.51233 14 Cl 1 dxy Ryd( 3d) 0.00177 0.94782 15 Cl 1 dxz Ryd( 3d) 0.00062 0.87717 16 Cl 1 dyz Ryd( 3d) 0.00024 0.87115 17 Cl 1 dx2y2 Ryd( 3d) 0.00118 0.90640 18 Cl 1 dz2 Ryd( 3d) 0.00067 0.90282 19 Cl 2 S Cor( 1S) 2.00000 -100.88531 20 Cl 2 S Cor( 2S) 1.99985 -9.78712 21 Cl 2 S Val( 3S) 1.91053 -1.05402 22 Cl 2 S Ryd( 4S) 0.00023 0.66833 23 Cl 2 px Cor( 2p) 1.99997 -7.21286 24 Cl 2 px Val( 3p) 1.76221 -0.34021 25 Cl 2 px Ryd( 4p) 0.00062 0.51678 26 Cl 2 py Cor( 2p) 1.99998 -7.21031 27 Cl 2 py Val( 3p) 1.88739 -0.32980 28 Cl 2 py Ryd( 4p) 0.00030 0.55534 29 Cl 2 pz Cor( 2p) 1.99999 -7.20922 30 Cl 2 pz Val( 3p) 1.94211 -0.32576 31 Cl 2 pz Ryd( 4p) 0.00021 0.51233 32 Cl 2 dxy Ryd( 3d) 0.00177 0.94782 33 Cl 2 dxz Ryd( 3d) 0.00062 0.87717 34 Cl 2 dyz Ryd( 3d) 0.00024 0.87115 35 Cl 2 dx2y2 Ryd( 3d) 0.00118 0.90640 36 Cl 2 dz2 Ryd( 3d) 0.00067 0.90282 37 Br 3 S Val( 4S) 1.82818 -0.75905 38 Br 3 S Ryd( 5S) 0.00008 19.39506 39 Br 3 px Val( 4p) 1.93061 -0.37974 40 Br 3 px Ryd( 5p) 0.00022 0.55008 41 Br 3 py Val( 4p) 1.68261 -0.39705 42 Br 3 py Ryd( 5p) 0.00012 0.63959 43 Br 3 pz Val( 4p) 1.82163 -0.40532 44 Br 3 pz Ryd( 5p) 0.00037 0.57652 45 Br 4 S Val( 4S) 1.82818 -0.75905 46 Br 4 S Ryd( 5S) 0.00008 19.39506 47 Br 4 px Val( 4p) 1.93061 -0.37974 48 Br 4 px Ryd( 5p) 0.00022 0.55008 49 Br 4 py Val( 4p) 1.68261 -0.39705 50 Br 4 py Ryd( 5p) 0.00012 0.63959 51 Br 4 pz Val( 4p) 1.82163 -0.40532 52 Br 4 pz Ryd( 5p) 0.00037 0.57652 53 Cl 5 S Cor( 1S) 2.00000 -100.89174 54 Cl 5 S Cor( 2S) 1.99977 -9.76908 55 Cl 5 S Val( 3S) 1.88385 -1.09875 56 Cl 5 S Ryd( 4S) 0.00022 0.67818 57 Cl 5 px Cor( 2p) 1.99995 -7.22791 58 Cl 5 px Val( 3p) 1.77644 -0.37054 59 Cl 5 px Ryd( 4p) 0.00115 0.49069 60 Cl 5 py Cor( 2p) 1.99997 -7.22538 61 Cl 5 py Val( 3p) 1.88928 -0.35199 62 Cl 5 py Ryd( 4p) 0.00048 0.54847 63 Cl 5 pz Cor( 2p) 1.99999 -7.22462 64 Cl 5 pz Val( 3p) 1.92480 -0.34589 65 Cl 5 pz Ryd( 4p) 0.00035 0.50505 66 Cl 5 dxy Ryd( 3d) 0.00221 0.97396 67 Cl 5 dxz Ryd( 3d) 0.00098 0.87534 68 Cl 5 dyz Ryd( 3d) 0.00035 0.85631 69 Cl 5 dx2y2 Ryd( 3d) 0.00172 0.92331 70 Cl 5 dz2 Ryd( 3d) 0.00084 0.90289 71 Cl 6 S Cor( 1S) 2.00000 -100.89174 72 Cl 6 S Cor( 2S) 1.99977 -9.76908 73 Cl 6 S Val( 3S) 1.88385 -1.09875 74 Cl 6 S Ryd( 4S) 0.00022 0.67818 75 Cl 6 px Cor( 2p) 1.99995 -7.22791 76 Cl 6 px Val( 3p) 1.77644 -0.37054 77 Cl 6 px Ryd( 4p) 0.00115 0.49069 78 Cl 6 py Cor( 2p) 1.99997 -7.22538 79 Cl 6 py Val( 3p) 1.88928 -0.35199 80 Cl 6 py Ryd( 4p) 0.00048 0.54847 81 Cl 6 pz Cor( 2p) 1.99999 -7.22462 82 Cl 6 pz Val( 3p) 1.92480 -0.34589 83 Cl 6 pz Ryd( 4p) 0.00035 0.50505 84 Cl 6 dxy Ryd( 3d) 0.00221 0.97396 85 Cl 6 dxz Ryd( 3d) 0.00098 0.87534 86 Cl 6 dyz Ryd( 3d) 0.00035 0.85631 87 Cl 6 dx2y2 Ryd( 3d) 0.00172 0.92331 88 Cl 6 dz2 Ryd( 3d) 0.00084 0.90289 89 Al 7 S Cor( 1S) 2.00000 -55.55729 90 Al 7 S Cor( 2S) 1.99939 -4.82327 91 Al 7 S Val( 3S) 0.64628 -0.23491 92 Al 7 S Ryd( 4S) 0.00126 0.19568 93 Al 7 px Cor( 2p) 1.99997 -2.80165 94 Al 7 px Val( 3p) 0.35970 -0.04899 95 Al 7 px Ryd( 4p) 0.00632 0.16571 96 Al 7 py Cor( 2p) 1.99996 -2.80467 97 Al 7 py Val( 3p) 0.33747 -0.03116 98 Al 7 py Ryd( 4p) 0.00568 0.20412 99 Al 7 pz Cor( 2p) 1.99992 -2.80621 100 Al 7 pz Val( 3p) 0.32416 -0.03907 101 Al 7 pz Ryd( 4p) 0.00737 0.17131 102 Al 7 dxy Ryd( 3d) 0.01332 0.49194 103 Al 7 dxz Ryd( 3d) 0.00833 0.39758 104 Al 7 dyz Ryd( 3d) 0.01515 0.50092 105 Al 7 dx2y2 Ryd( 3d) 0.01675 0.46522 106 Al 7 dz2 Ryd( 3d) 0.00494 0.44782 107 Al 8 S Cor( 1S) 2.00000 -55.55729 108 Al 8 S Cor( 2S) 1.99939 -4.82327 109 Al 8 S Val( 3S) 0.64628 -0.23491 110 Al 8 S Ryd( 4S) 0.00126 0.19568 111 Al 8 px Cor( 2p) 1.99997 -2.80165 112 Al 8 px Val( 3p) 0.35970 -0.04899 113 Al 8 px Ryd( 4p) 0.00632 0.16571 114 Al 8 py Cor( 2p) 1.99996 -2.80467 115 Al 8 py Val( 3p) 0.33747 -0.03116 116 Al 8 py Ryd( 4p) 0.00568 0.20412 117 Al 8 pz Cor( 2p) 1.99992 -2.80621 118 Al 8 pz Val( 3p) 0.32416 -0.03907 119 Al 8 pz Ryd( 4p) 0.00737 0.17131 120 Al 8 dxy Ryd( 3d) 0.01332 0.49194 121 Al 8 dxz Ryd( 3d) 0.00833 0.39758 122 Al 8 dyz Ryd( 3d) 0.01515 0.50092 123 Al 8 dx2y2 Ryd( 3d) 0.01675 0.46522 124 Al 8 dz2 Ryd( 3d) 0.00494 0.44782 [ 56 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 -0.50787 9.99980 7.50224 0.00584 17.50787 Cl 2 -0.50787 9.99980 7.50224 0.00584 17.50787 Br 3 -0.26382 28.00000 7.26303 0.00078 35.26382 Br 4 -0.26382 28.00000 7.26303 0.00078 35.26382 Cl 5 -0.48236 9.99969 7.47438 0.00829 17.48236 Cl 6 -0.48236 9.99969 7.47438 0.00829 17.48236 Al 7 1.25405 9.99923 1.66761 0.07911 11.74595 Al 8 1.25405 9.99923 1.66761 0.07911 11.74595 ======================================================================= * Total * 0.00000 115.99743 47.81452 0.18805 164.00000 Natural Population -------------------------------------------------------- Effective Core 56.00000 Core 59.99743 ( 99.9957% of 60) Valence 47.81452 ( 99.6136% of 48) Natural Minimal Basis 163.81195 ( 99.8853% of 164) Natural Rydberg Basis 0.18805 ( 0.1147% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.91)3p( 5.59) Cl 2 [core]3S( 1.91)3p( 5.59) Br 3 [core]4S( 1.83)4p( 5.43) Br 4 [core]4S( 1.83)4p( 5.43) Cl 5 [core]3S( 1.88)3p( 5.59)3d( 0.01) Cl 6 [core]3S( 1.88)3p( 5.59)3d( 0.01) Al 7 [core]3S( 0.65)3p( 1.02)3d( 0.06)4p( 0.02) Al 8 [core]3S( 0.65)3p( 1.02)3d( 0.06)4p( 0.02) 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) 1.90 163.01430 0.98570 30 8 0 16 0 4 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 56.00000 Core 59.99738 ( 99.996% of 60) Valence Lewis 47.01692 ( 97.952% of 48) ================== ============================ Total Lewis 163.01430 ( 99.399% of 164) ----------------------------------------------------- Valence non-Lewis 0.80278 ( 0.490% of 164) Rydberg non-Lewis 0.18292 ( 0.112% of 164) ================== ============================ Total non-Lewis 0.98570 ( 0.601% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97636) BD ( 1)Cl 1 -Al 8 ( 81.55%) 0.9031*Cl 1 s( 21.51%)p 3.64( 78.33%)d 0.01( 0.16%) 0.0000 0.0000 -0.4637 -0.0060 0.0000 0.7697 -0.0170 0.0000 -0.4365 0.0075 0.0000 0.0000 0.0000 0.0303 0.0000 0.0000 -0.0169 0.0197 ( 18.45%) 0.4295*Al 8 s( 28.27%)p 2.47( 69.85%)d 0.07( 1.89%) 0.0000 0.0001 -0.5316 -0.0075 0.0000 -0.7025 -0.0313 0.0000 0.4512 0.0202 0.0000 0.0000 0.0000 0.0994 0.0000 0.0000 -0.0773 0.0547 2. (1.97636) BD ( 1)Cl 2 -Al 7 ( 81.55%) 0.9031*Cl 2 s( 21.51%)p 3.64( 78.33%)d 0.01( 0.16%) 0.0000 0.0000 0.4637 0.0060 0.0000 0.7697 -0.0170 0.0000 -0.4365 0.0075 0.0000 0.0000 0.0000 -0.0303 0.0000 0.0000 0.0169 -0.0197 ( 18.45%) 0.4295*Al 7 s( 28.27%)p 2.47( 69.85%)d 0.07( 1.89%) 0.0000 -0.0001 0.5316 0.0075 0.0000 -0.7025 -0.0313 0.0000 0.4512 0.0202 0.0000 0.0000 0.0000 -0.0994 0.0000 0.0000 0.0773 -0.0547 3. (1.96400) BD ( 1)Br 3 -Al 7 ( 84.57%) 0.9196*Br 3 s( 24.51%)p 3.08( 75.49%) 0.4951 0.0005 -0.0175 0.0002 0.7069 0.0018 -0.5048 -0.0089 ( 15.43%) 0.3928*Al 7 s( 20.86%)p 3.62( 75.47%)d 0.18( 3.67%) 0.0000 -0.0008 0.4567 0.0079 0.0000 -0.0084 -0.0013 0.0001 -0.5295 -0.0131 0.0002 0.6869 0.0481 -0.0005 0.0001 -0.1610 -0.0950 0.0414 4. (1.96400) BD ( 1)Br 3 -Al 8 ( 84.57%) 0.9196*Br 3 s( 24.51%)p 3.08( 75.49%) -0.4951 -0.0005 -0.0175 0.0002 0.7069 0.0018 0.5048 0.0089 ( 15.43%) 0.3928*Al 8 s( 20.86%)p 3.62( 75.47%)d 0.18( 3.67%) 0.0000 0.0008 -0.4567 -0.0079 0.0000 -0.0084 -0.0013 0.0001 -0.5295 -0.0131 -0.0002 -0.6869 -0.0481 0.0005 0.0001 -0.1610 0.0950 -0.0414 5. (1.96400) BD ( 1)Br 4 -Al 7 ( 84.57%) 0.9196*Br 4 s( 24.51%)p 3.08( 75.49%) 0.4951 0.0005 -0.0175 0.0002 0.7069 0.0018 0.5048 0.0089 ( 15.43%) 0.3928*Al 7 s( 20.86%)p 3.62( 75.47%)d 0.18( 3.67%) 0.0000 -0.0008 0.4567 0.0079 0.0000 -0.0084 -0.0013 0.0001 -0.5295 -0.0131 -0.0002 -0.6869 -0.0481 -0.0005 -0.0001 0.1610 -0.0950 0.0414 6. (1.96400) BD ( 1)Br 4 -Al 8 ( 84.57%) 0.9196*Br 4 s( 24.51%)p 3.08( 75.49%) -0.4951 -0.0005 -0.0175 0.0002 0.7069 0.0018 -0.5048 -0.0089 ( 15.43%) 0.3928*Al 8 s( 20.86%)p 3.62( 75.47%)d 0.18( 3.67%) 0.0000 0.0008 -0.4567 -0.0079 0.0000 -0.0084 -0.0013 0.0001 -0.5295 -0.0131 0.0002 0.6869 0.0481 0.0005 -0.0001 0.1610 0.0950 -0.0414 7. (1.97910) BD ( 1)Cl 5 -Al 8 ( 82.22%) 0.9068*Cl 5 s( 29.21%)p 2.42( 70.61%)d 0.01( 0.19%) 0.0000 0.0000 0.5404 -0.0006 0.0000 0.7465 -0.0235 0.0000 0.3848 -0.0100 0.0000 0.0000 0.0000 0.0317 0.0000 0.0000 0.0202 -0.0213 ( 17.78%) 0.4216*Al 8 s( 29.95%)p 2.26( 67.54%)d 0.08( 2.51%) 0.0000 -0.0001 0.5471 -0.0137 0.0000 -0.6937 -0.0368 0.0000 -0.4384 -0.0236 0.0000 0.0000 0.0000 0.1123 0.0000 0.0000 0.0902 -0.0663 8. (1.97910) BD ( 1)Cl 6 -Al 7 ( 82.22%) 0.9068*Cl 6 s( 29.21%)p 2.42( 70.61%)d 0.01( 0.19%) 0.0000 0.0000 -0.5404 0.0006 0.0000 0.7465 -0.0235 0.0000 0.3848 -0.0100 0.0000 0.0000 0.0000 -0.0317 0.0000 0.0000 -0.0202 0.0213 ( 17.78%) 0.4216*Al 7 s( 29.95%)p 2.26( 67.54%)d 0.08( 2.51%) 0.0000 0.0001 -0.5471 0.0137 0.0000 -0.6937 -0.0368 0.0000 -0.4384 -0.0236 0.0000 0.0000 0.0000 -0.1123 0.0000 0.0000 -0.0902 0.0663 9. (2.00000) CR ( 1)Cl 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. (1.99985) CR ( 2)Cl 1 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99997) CR ( 3)Cl 1 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 12. (1.99998) CR ( 4)Cl 1 s( 0.00%)p 1.00(100.00%) 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 0.0000 0.0000 0.0000 13. (1.99999) CR ( 5)Cl 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)Cl 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99985) CR ( 2)Cl 2 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99997) CR ( 3)Cl 2 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 17. (1.99998) CR ( 4)Cl 2 s( 0.00%)p 1.00(100.00%) 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 0.0000 0.0000 0.0000 18. (1.99999) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 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. (1.99977) CR ( 2)Cl 5 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 -0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 21. (1.99995) CR ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 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 0.0000 0.0000 0.0000 22. (1.99997) CR ( 4)Cl 5 s( 0.00%)p 1.00(100.00%) 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 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 0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 26. (1.99995) CR ( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 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 0.0000 0.0000 0.0000 27. (1.99997) CR ( 4)Cl 6 s( 0.00%)p 1.00(100.00%) 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 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)Al 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. (1.99937) CR ( 2)Al 7 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0001 31. (1.99997) CR ( 3)Al 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 32. (1.99996) CR ( 4)Al 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 -1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 33. (1.99992) CR ( 5)Al 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 -0.0003 0.0000 0.0000 0.0000 0.0001 0.0000 0.0000 34. (2.00000) CR ( 1)Al 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. (1.99937) CR ( 2)Al 8 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0009 0.0000 0.0000 0.0000 0.0000 0.0000 0.0007 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0001 36. (1.99997) CR ( 3)Al 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 37. (1.99996) CR ( 4)Al 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 38. (1.99992) CR ( 5)Al 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 -0.0003 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 39. (1.98788) LP ( 1)Cl 1 s( 78.47%)p 0.27( 21.52%)d 0.00( 0.01%) 0.0000 -0.0003 0.8858 -0.0023 0.0001 0.3970 -0.0056 -0.0001 -0.2400 0.0030 0.0000 0.0000 0.0000 0.0067 0.0000 0.0000 -0.0034 0.0045 40. (1.94728) LP ( 2)Cl 1 s( 0.01%)p99.99( 99.95%)d 3.13( 0.04%) 0.0000 0.0000 0.0115 0.0002 0.0000 0.4984 0.0038 0.0000 0.8666 0.0064 0.0000 0.0000 0.0000 -0.0095 0.0000 0.0000 -0.0180 -0.0004 41. (1.94305) LP ( 3)Cl 1 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0091 0.0000 -0.0172 0.0103 0.0000 0.0000 42. (1.98788) LP ( 1)Cl 2 s( 78.47%)p 0.27( 21.52%)d 0.00( 0.01%) 0.0000 -0.0003 0.8858 -0.0023 -0.0001 -0.3970 0.0056 0.0001 0.2400 -0.0030 0.0000 0.0000 0.0000 0.0067 0.0000 0.0000 -0.0034 0.0045 43. (1.94728) LP ( 2)Cl 2 s( 0.01%)p99.99( 99.95%)d 3.13( 0.04%) 0.0000 0.0000 0.0115 0.0002 0.0000 -0.4984 -0.0038 0.0000 -0.8666 -0.0064 0.0000 0.0000 0.0000 -0.0095 0.0000 0.0000 -0.0180 -0.0004 44. (1.94305) LP ( 3)Cl 2 s( 0.00%)p 1.00( 99.96%)d 0.00( 0.04%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9998 0.0091 0.0000 0.0172 -0.0103 0.0000 0.0000 45. (1.97552) LP ( 1)Br 3 s( 50.97%)p 0.96( 49.03%) 0.7140 0.0000 0.0000 0.0000 0.0000 0.0000 0.7002 0.0000 46. (1.93094) LP ( 2)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9996 -0.0095 0.0247 -0.0001 0.0000 0.0000 47. (1.97552) LP ( 1)Br 4 s( 50.97%)p 0.96( 49.03%) 0.7140 0.0000 0.0000 0.0000 0.0000 0.0000 -0.7002 0.0000 48. (1.93094) LP ( 2)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.9996 -0.0095 0.0247 -0.0001 0.0000 0.0000 49. (1.98446) LP ( 1)Cl 5 s( 70.62%)p 0.42( 29.37%)d 0.00( 0.02%) 0.0000 -0.0004 0.8403 0.0006 -0.0002 -0.4581 0.0080 -0.0001 -0.2893 0.0034 0.0000 0.0000 0.0000 -0.0103 0.0000 0.0000 -0.0052 0.0068 50. (1.92959) LP ( 2)Cl 5 s( 0.16%)p99.99( 99.78%)d 0.40( 0.06%) 0.0000 0.0000 0.0397 0.0004 0.0000 -0.4803 -0.0051 0.0000 0.8758 0.0096 0.0000 0.0000 0.0000 0.0128 0.0000 0.0000 -0.0216 -0.0006 51. (1.92629) LP ( 3)Cl 5 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0120 0.0000 0.0218 0.0123 0.0000 0.0000 52. (1.98446) LP ( 1)Cl 6 s( 70.62%)p 0.42( 29.37%)d 0.00( 0.02%) 0.0000 -0.0004 0.8403 0.0006 0.0002 0.4581 -0.0080 0.0001 0.2893 -0.0034 0.0000 0.0000 0.0000 -0.0103 0.0000 0.0000 -0.0052 0.0068 53. (1.92959) LP ( 2)Cl 6 s( 0.16%)p99.99( 99.78%)d 0.40( 0.06%) 0.0000 0.0000 0.0397 0.0004 0.0000 0.4803 0.0051 0.0000 -0.8758 -0.0096 0.0000 0.0000 0.0000 0.0128 0.0000 0.0000 -0.0216 -0.0006 54. (1.92629) LP ( 3)Cl 6 s( 0.00%)p 1.00( 99.94%)d 0.00( 0.06%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9996 0.0120 0.0000 -0.0218 -0.0123 0.0000 0.0000 55. (0.00028) RY*( 1)Cl 1 s( 59.78%)p 0.50( 30.18%)d 0.17( 10.03%) 0.0000 0.0000 -0.0016 0.7732 0.0000 0.0002 -0.1684 0.0000 -0.0092 0.5229 0.0000 0.0000 0.0000 -0.2884 0.0000 0.0000 -0.1290 -0.0223 56. (0.00012) RY*( 2)Cl 1 s( 0.60%)p84.80( 51.12%)d80.10( 48.28%) 0.0000 0.0000 -0.0053 0.0775 0.0000 0.0157 0.6447 0.0000 -0.0243 -0.3078 0.0000 0.0000 0.0000 -0.5198 0.0000 0.0000 -0.4348 -0.1536 57. (0.00009) RY*( 3)Cl 1 s( 0.30%)p40.04( 11.90%)d99.99( 87.80%) 58. (0.00008) RY*( 4)Cl 1 s( 0.00%)p 1.00( 11.78%)d 7.49( 88.22%) 59. (0.00005) RY*( 5)Cl 1 s( 0.00%)p 1.00( 87.47%)d 0.14( 12.53%) 60. (0.00003) RY*( 6)Cl 1 s( 4.01%)p19.28( 77.34%)d 4.65( 18.65%) 61. (0.00000) RY*( 7)Cl 1 s( 0.00%)p 1.00( 0.79%)d99.99( 99.21%) 62. (0.00001) RY*( 8)Cl 1 s( 34.84%)p 0.76( 26.32%)d 1.11( 38.83%) 63. (0.00000) RY*( 9)Cl 1 s( 0.47%)p 7.06( 3.33%)d99.99( 96.20%) 64. (0.00028) RY*( 1)Cl 2 s( 59.78%)p 0.50( 30.18%)d 0.17( 10.03%) 0.0000 0.0000 -0.0016 0.7732 0.0000 -0.0002 0.1684 0.0000 0.0092 -0.5229 0.0000 0.0000 0.0000 -0.2884 0.0000 0.0000 -0.1290 -0.0223 65. (0.00012) RY*( 2)Cl 2 s( 0.60%)p84.80( 51.12%)d80.10( 48.28%) 0.0000 0.0000 -0.0053 0.0775 0.0000 -0.0157 -0.6447 0.0000 0.0243 0.3078 0.0000 0.0000 0.0000 -0.5198 0.0000 0.0000 -0.4348 -0.1536 66. (0.00009) RY*( 3)Cl 2 s( 0.30%)p40.04( 11.90%)d99.99( 87.80%) 67. (0.00008) RY*( 4)Cl 2 s( 0.00%)p 1.00( 11.78%)d 7.49( 88.22%) 68. (0.00005) RY*( 5)Cl 2 s( 0.00%)p 1.00( 87.47%)d 0.14( 12.53%) 69. (0.00003) RY*( 6)Cl 2 s( 4.01%)p19.28( 77.34%)d 4.65( 18.65%) 70. (0.00000) RY*( 7)Cl 2 s( 0.00%)p 1.00( 0.79%)d99.99( 99.21%) 71. (0.00001) RY*( 8)Cl 2 s( 34.84%)p 0.76( 26.32%)d 1.11( 38.83%) 72. (0.00000) RY*( 9)Cl 2 s( 0.47%)p 7.06( 3.33%)d99.99( 96.20%) 73. (0.00019) RY*( 1)Br 3 s( 26.59%)p 2.76( 73.41%) -0.0078 0.5156 0.0000 0.0000 0.0000 0.0000 0.0080 -0.8567 74. (0.00011) RY*( 2)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0009 0.0812 -0.0025 0.9967 0.0000 0.0000 75. (0.00004) RY*( 3)Br 3 s( 73.42%)p 0.36( 26.58%) 76. (0.00004) RY*( 4)Br 3 s( 0.00%)p 1.00(100.00%) 77. (0.00019) RY*( 1)Br 4 s( 26.59%)p 2.76( 73.41%) -0.0078 0.5156 0.0000 0.0000 0.0000 0.0000 -0.0080 0.8567 78. (0.00011) RY*( 2)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0009 0.0812 -0.0025 0.9967 0.0000 0.0000 79. (0.00004) RY*( 3)Br 4 s( 73.42%)p 0.36( 26.58%) 80. (0.00004) RY*( 4)Br 4 s( 0.00%)p 1.00(100.00%) 81. (0.00029) RY*( 1)Cl 5 s( 72.37%)p 0.15( 11.19%)d 0.23( 16.44%) 0.0000 0.0000 -0.0008 0.8507 0.0000 0.0049 0.0913 0.0000 -0.0108 0.3217 0.0000 0.0000 0.0000 0.3521 0.0000 0.0000 -0.2007 0.0124 82. (0.00019) RY*( 2)Cl 5 s( 0.56%)p89.13( 49.55%)d89.75( 49.89%) 0.0000 0.0000 0.0069 0.0742 0.0000 0.0174 0.4729 0.0000 0.0253 0.5205 0.0000 0.0000 0.0000 -0.5205 0.0000 0.0000 0.4583 0.1342 83. (0.00013) RY*( 3)Cl 5 s( 0.00%)p 1.00( 20.80%)d 3.81( 79.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0164 0.4558 0.0000 -0.6845 -0.5688 0.0000 0.0000 84. (0.00012) RY*( 4)Cl 5 s( 0.19%)p99.99( 26.33%)d99.99( 73.48%) 0.0000 0.0000 -0.0114 0.0423 0.0000 -0.0396 -0.4754 0.0000 -0.0130 0.1884 0.0000 0.0000 0.0000 0.2598 0.0000 0.0000 0.6937 -0.4315 85. (0.00006) RY*( 5)Cl 5 s( 0.00%)p 1.00( 77.00%)d 0.30( 23.00%) 86. (0.00004) RY*( 6)Cl 5 s( 3.76%)p19.66( 73.94%)d 5.93( 22.30%) 87. (0.00001) RY*( 7)Cl 5 s( 0.00%)p 1.00( 2.26%)d43.22( 97.74%) 88. (0.00001) RY*( 8)Cl 5 s( 22.07%)p 1.40( 31.00%)d 2.13( 46.93%) 89. (0.00000) RY*( 9)Cl 5 s( 1.07%)p 7.67( 8.24%)d84.51( 90.69%) 90. (0.00029) RY*( 1)Cl 6 s( 72.37%)p 0.15( 11.19%)d 0.23( 16.44%) 0.0000 0.0000 -0.0008 0.8507 0.0000 -0.0049 -0.0913 0.0000 0.0108 -0.3217 0.0000 0.0000 0.0000 0.3521 0.0000 0.0000 -0.2007 0.0124 91. (0.00019) RY*( 2)Cl 6 s( 0.56%)p89.13( 49.55%)d89.75( 49.89%) 0.0000 0.0000 0.0069 0.0742 0.0000 -0.0174 -0.4729 0.0000 -0.0253 -0.5205 0.0000 0.0000 0.0000 -0.5205 0.0000 0.0000 0.4583 0.1342 92. (0.00013) RY*( 3)Cl 6 s( 0.00%)p 1.00( 20.80%)d 3.81( 79.20%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0164 0.4558 0.0000 0.6845 0.5688 0.0000 0.0000 93. (0.00012) RY*( 4)Cl 6 s( 0.19%)p99.99( 26.33%)d99.99( 73.48%) 0.0000 0.0000 -0.0114 0.0423 0.0000 0.0396 0.4754 0.0000 0.0130 -0.1884 0.0000 0.0000 0.0000 0.2598 0.0000 0.0000 0.6937 -0.4315 94. (0.00006) RY*( 5)Cl 6 s( 0.00%)p 1.00( 77.00%)d 0.30( 23.00%) 95. (0.00004) RY*( 6)Cl 6 s( 3.76%)p19.66( 73.94%)d 5.93( 22.30%) 96. (0.00001) RY*( 7)Cl 6 s( 0.00%)p 1.00( 2.26%)d43.22( 97.74%) 97. (0.00001) RY*( 8)Cl 6 s( 22.07%)p 1.40( 31.00%)d 2.13( 46.93%) 98. (0.00000) RY*( 9)Cl 6 s( 1.07%)p 7.67( 8.24%)d84.51( 90.69%) 99. (0.02470) RY*( 1)Al 7 s( 0.00%)p 1.00( 28.88%)d 2.46( 71.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2300 -0.4857 0.0000 0.1088 0.8363 0.0000 0.0000 100. (0.02419) RY*( 2)Al 7 s( 0.43%)p47.85( 20.72%)d99.99( 78.85%) 0.0000 0.0000 -0.0151 0.0640 0.0000 0.0011 0.0402 0.0000 -0.1938 0.4099 0.0000 0.0000 0.0000 -0.0960 0.0000 0.0000 0.8464 -0.2507 101. (0.01895) RY*( 3)Al 7 s( 0.34%)p63.11( 21.61%)d99.99( 78.05%) 0.0000 0.0000 0.0106 0.0575 0.0000 0.1564 -0.4275 0.0000 0.0189 -0.0922 0.0000 0.0000 0.0000 -0.8823 0.0000 0.0000 -0.0233 0.0399 102. (0.00834) RY*( 4)Al 7 s( 0.00%)p 1.00( 5.02%)d18.91( 94.98%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0142 0.2237 0.0000 0.9745 0.0070 0.0000 0.0000 103. (0.00416) RY*( 5)Al 7 s( 2.01%)p39.15( 78.67%)d 9.61( 19.32%) 0.0000 0.0000 -0.0004 0.1418 0.0000 -0.0185 -0.8760 0.0000 0.0012 0.1381 0.0000 0.0000 0.0000 0.4202 0.0000 0.0000 0.0475 0.1199 104. (0.00315) RY*( 6)Al 7 s( 4.70%)p 0.61( 2.88%)d19.64( 92.42%) 0.0000 0.0000 0.0237 0.2156 0.0000 0.0050 0.1623 0.0000 0.0492 -0.0005 0.0000 0.0000 0.0000 -0.0274 0.0000 0.0000 0.2589 0.9254 105. (0.00286) RY*( 7)Al 7 s( 0.00%)p 1.00( 71.28%)d 0.40( 28.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0580 0.8423 0.0000 -0.1960 0.4988 0.0000 0.0000 106. (0.00238) RY*( 8)Al 7 s( 0.60%)p99.99( 80.12%)d32.39( 19.29%) 0.0000 0.0000 -0.0060 0.0769 0.0000 0.0167 0.0869 0.0000 0.0546 0.8890 0.0000 0.0000 0.0000 -0.1113 0.0000 0.0000 -0.4176 0.0780 107. (0.00084) RY*( 9)Al 7 s( 91.98%)p 0.03( 2.49%)d 0.06( 5.53%) 0.0000 0.0000 -0.0083 0.9590 0.0000 0.0063 0.1098 0.0000 0.0076 -0.1131 0.0000 0.0000 0.0000 0.0147 0.0000 0.0000 -0.0846 -0.2189 108. (0.02470) RY*( 1)Al 8 s( 0.00%)p 1.00( 28.88%)d 2.46( 71.12%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2300 0.4857 0.0000 0.1088 0.8363 0.0000 0.0000 109. (0.02419) RY*( 2)Al 8 s( 0.43%)p47.85( 20.72%)d99.99( 78.85%) 0.0000 0.0000 -0.0151 0.0640 0.0000 -0.0011 -0.0402 0.0000 0.1938 -0.4099 0.0000 0.0000 0.0000 -0.0960 0.0000 0.0000 0.8464 -0.2507 110. (0.01895) RY*( 3)Al 8 s( 0.34%)p63.11( 21.61%)d99.99( 78.05%) 0.0000 0.0000 0.0106 0.0575 0.0000 -0.1564 0.4275 0.0000 -0.0189 0.0922 0.0000 0.0000 0.0000 -0.8823 0.0000 0.0000 -0.0233 0.0399 111. (0.00834) RY*( 4)Al 8 s( 0.00%)p 1.00( 5.02%)d18.91( 94.98%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0142 -0.2237 0.0000 0.9745 0.0070 0.0000 0.0000 112. (0.00416) RY*( 5)Al 8 s( 2.01%)p39.15( 78.67%)d 9.61( 19.32%) 0.0000 0.0000 -0.0004 0.1418 0.0000 0.0185 0.8760 0.0000 -0.0012 -0.1381 0.0000 0.0000 0.0000 0.4202 0.0000 0.0000 0.0475 0.1199 113. (0.00315) RY*( 6)Al 8 s( 4.70%)p 0.61( 2.88%)d19.64( 92.42%) 0.0000 0.0000 0.0237 0.2156 0.0000 -0.0050 -0.1623 0.0000 -0.0492 0.0005 0.0000 0.0000 0.0000 -0.0274 0.0000 0.0000 0.2589 0.9254 114. (0.00286) RY*( 7)Al 8 s( 0.00%)p 1.00( 71.28%)d 0.40( 28.72%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0580 0.8423 0.0000 0.1960 -0.4988 0.0000 0.0000 115. (0.00238) RY*( 8)Al 8 s( 0.60%)p99.99( 80.12%)d32.39( 19.29%) 0.0000 0.0000 -0.0060 0.0769 0.0000 -0.0167 -0.0869 0.0000 -0.0546 -0.8890 0.0000 0.0000 0.0000 -0.1113 0.0000 0.0000 -0.4176 0.0780 116. (0.00084) RY*( 9)Al 8 s( 91.98%)p 0.03( 2.49%)d 0.06( 5.53%) 0.0000 0.0000 -0.0083 0.9590 0.0000 -0.0063 -0.1098 0.0000 -0.0076 0.1131 0.0000 0.0000 0.0000 0.0147 0.0000 0.0000 -0.0846 -0.2189 117. (0.09471) BD*( 1)Cl 1 -Al 8 ( 18.45%) 0.4295*Cl 1 s( 21.51%)p 3.64( 78.33%)d 0.01( 0.16%) 0.0000 0.0000 0.4637 0.0060 0.0000 -0.7697 0.0170 0.0000 0.4365 -0.0075 0.0000 0.0000 0.0000 -0.0303 0.0000 0.0000 0.0169 -0.0197 ( 81.55%) -0.9031*Al 8 s( 28.27%)p 2.47( 69.85%)d 0.07( 1.89%) 0.0000 -0.0001 0.5316 0.0075 0.0000 0.7025 0.0313 0.0000 -0.4512 -0.0202 0.0000 0.0000 0.0000 -0.0994 0.0000 0.0000 0.0773 -0.0547 118. (0.09471) BD*( 1)Cl 2 -Al 7 ( 18.45%) 0.4295*Cl 2 s( 21.51%)p 3.64( 78.33%)d 0.01( 0.16%) 0.0000 0.0000 -0.4637 -0.0060 0.0000 -0.7697 0.0170 0.0000 0.4365 -0.0075 0.0000 0.0000 0.0000 0.0303 0.0000 0.0000 -0.0169 0.0197 ( 81.55%) -0.9031*Al 7 s( 28.27%)p 2.47( 69.85%)d 0.07( 1.89%) 0.0000 0.0001 -0.5316 -0.0075 0.0000 0.7025 0.0313 0.0000 -0.4512 -0.0202 0.0000 0.0000 0.0000 0.0994 0.0000 0.0000 -0.0773 0.0547 119. (0.11332) BD*( 1)Br 3 -Al 7 ( 15.43%) 0.3928*Br 3 s( 24.51%)p 3.08( 75.49%) -0.4951 -0.0005 0.0175 -0.0002 -0.7069 -0.0018 0.5048 0.0089 ( 84.57%) -0.9196*Al 7 s( 20.86%)p 3.62( 75.47%)d 0.18( 3.67%) 0.0000 0.0008 -0.4567 -0.0079 0.0000 0.0084 0.0013 -0.0001 0.5295 0.0131 -0.0002 -0.6869 -0.0481 0.0005 -0.0001 0.1610 0.0950 -0.0414 120. (0.11332) BD*( 1)Br 3 -Al 8 ( 15.43%) 0.3928*Br 3 s( 24.51%)p 3.08( 75.49%) 0.4951 0.0005 0.0175 -0.0002 -0.7069 -0.0018 -0.5048 -0.0089 ( 84.57%) -0.9196*Al 8 s( 20.86%)p 3.62( 75.47%)d 0.18( 3.67%) 0.0000 -0.0008 0.4567 0.0079 0.0000 0.0084 0.0013 -0.0001 0.5295 0.0131 0.0002 0.6869 0.0481 -0.0005 -0.0001 0.1610 -0.0950 0.0414 121. (0.11332) BD*( 1)Br 4 -Al 7 ( 15.43%) 0.3928*Br 4 s( 24.51%)p 3.08( 75.49%) -0.4951 -0.0005 0.0175 -0.0002 -0.7069 -0.0018 -0.5048 -0.0089 ( 84.57%) -0.9196*Al 7 s( 20.86%)p 3.62( 75.47%)d 0.18( 3.67%) 0.0000 0.0008 -0.4567 -0.0079 0.0000 0.0084 0.0013 -0.0001 0.5295 0.0131 0.0002 0.6869 0.0481 0.0005 0.0001 -0.1610 0.0950 -0.0414 122. (0.11332) BD*( 1)Br 4 -Al 8 ( 15.43%) 0.3928*Br 4 s( 24.51%)p 3.08( 75.49%) 0.4951 0.0005 0.0175 -0.0002 -0.7069 -0.0018 0.5048 0.0089 ( 84.57%) -0.9196*Al 8 s( 20.86%)p 3.62( 75.47%)d 0.18( 3.67%) 0.0000 -0.0008 0.4567 0.0079 0.0000 0.0084 0.0013 -0.0001 0.5295 0.0131 -0.0002 -0.6869 -0.0481 -0.0005 0.0001 -0.1610 -0.0950 0.0414 123. (0.08003) BD*( 1)Cl 5 -Al 8 ( 17.78%) 0.4216*Cl 5 s( 29.21%)p 2.42( 70.61%)d 0.01( 0.19%) 0.0000 0.0000 -0.5404 0.0006 0.0000 -0.7465 0.0235 0.0000 -0.3848 0.0100 0.0000 0.0000 0.0000 -0.0317 0.0000 0.0000 -0.0202 0.0213 ( 82.22%) -0.9068*Al 8 s( 29.95%)p 2.26( 67.54%)d 0.08( 2.51%) 0.0000 0.0001 -0.5471 0.0137 0.0000 0.6937 0.0368 0.0000 0.4384 0.0236 0.0000 0.0000 0.0000 -0.1123 0.0000 0.0000 -0.0902 0.0663 124. (0.08003) BD*( 1)Cl 6 -Al 7 ( 17.78%) 0.4216*Cl 6 s( 29.21%)p 2.42( 70.61%)d 0.01( 0.19%) 0.0000 0.0000 0.5404 -0.0006 0.0000 -0.7465 0.0235 0.0000 -0.3848 0.0100 0.0000 0.0000 0.0000 0.0317 0.0000 0.0000 0.0202 -0.0213 ( 82.22%) -0.9068*Al 7 s( 29.95%)p 2.26( 67.54%)d 0.08( 2.51%) 0.0000 -0.0001 0.5471 -0.0137 0.0000 0.6937 0.0368 0.0000 0.4384 0.0236 0.0000 0.0000 0.0000 0.1123 0.0000 0.0000 0.0902 -0.0663 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)Cl 1 -Al 8 90.0 150.2 -- -- -- 90.0 327.3 2.9 2. BD ( 1)Cl 2 -Al 7 90.0 330.2 -- -- -- 90.0 147.3 2.9 3. BD ( 1)Br 3 -Al 7 135.1 90.0 125.9 91.4 9.2 36.4 269.0 8.5 4. BD ( 1)Br 3 -Al 8 135.1 270.0 125.9 271.4 9.2 36.4 89.0 8.5 5. BD ( 1)Br 4 -Al 7 44.9 90.0 54.1 91.4 9.2 143.6 269.0 8.5 6. BD ( 1)Br 4 -Al 8 44.9 270.0 54.1 271.4 9.2 143.6 89.0 8.5 7. BD ( 1)Cl 5 -Al 8 90.0 28.7 90.0 27.4 1.3 90.0 212.3 3.6 8. BD ( 1)Cl 6 -Al 7 90.0 208.7 90.0 207.4 1.3 90.0 32.3 3.6 40. LP ( 2)Cl 1 -- -- 90.0 60.1 -- -- -- -- 41. LP ( 3)Cl 1 -- -- 0.0 0.0 -- -- -- -- 43. LP ( 2)Cl 2 -- -- 90.0 240.1 -- -- -- -- 44. LP ( 3)Cl 2 -- -- 0.0 0.0 -- -- -- -- 45. LP ( 1)Br 3 -- -- 0.0 0.0 -- -- -- -- 46. LP ( 2)Br 3 -- -- 90.0 1.4 -- -- -- -- 47. LP ( 1)Br 4 -- -- 180.0 0.0 -- -- -- -- 48. LP ( 2)Br 4 -- -- 90.0 1.4 -- -- -- -- 49. LP ( 1)Cl 5 -- -- 90.0 212.4 -- -- -- -- 50. LP ( 2)Cl 5 -- -- 90.0 118.7 -- -- -- -- 51. LP ( 3)Cl 5 -- -- 0.0 0.0 -- -- -- -- 52. LP ( 1)Cl 6 -- -- 90.0 32.4 -- -- -- -- 53. LP ( 2)Cl 6 -- -- 90.0 298.7 -- -- -- -- 54. LP ( 3)Cl 6 -- -- 0.0 0.0 -- -- -- -- 119. BD*( 1)Br 3 -Al 7 135.1 90.0 125.9 91.4 9.2 36.4 269.0 8.5 120. BD*( 1)Br 3 -Al 8 135.1 270.0 125.9 271.4 9.2 36.4 89.0 8.5 121. BD*( 1)Br 4 -Al 7 44.9 90.0 54.1 91.4 9.2 143.6 269.0 8.5 122. BD*( 1)Br 4 -Al 8 44.9 270.0 54.1 271.4 9.2 143.6 89.0 8.5 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)Cl 1 -Al 8 /120. BD*( 1)Br 3 -Al 8 1.86 0.68 0.033 1. BD ( 1)Cl 1 -Al 8 /122. BD*( 1)Br 4 -Al 8 1.86 0.68 0.033 1. BD ( 1)Cl 1 -Al 8 /123. BD*( 1)Cl 5 -Al 8 0.87 0.72 0.023 2. BD ( 1)Cl 2 -Al 7 /119. BD*( 1)Br 3 -Al 7 1.86 0.68 0.033 2. BD ( 1)Cl 2 -Al 7 /121. BD*( 1)Br 4 -Al 7 1.86 0.68 0.033 2. BD ( 1)Cl 2 -Al 7 /124. BD*( 1)Cl 6 -Al 7 0.87 0.72 0.023 3. BD ( 1)Br 3 -Al 7 /117. BD*( 1)Cl 1 -Al 8 0.89 0.65 0.022 3. BD ( 1)Br 3 -Al 7 /118. BD*( 1)Cl 2 -Al 7 1.66 0.65 0.030 3. BD ( 1)Br 3 -Al 7 /120. BD*( 1)Br 3 -Al 8 0.59 0.67 0.018 3. BD ( 1)Br 3 -Al 7 /121. BD*( 1)Br 4 -Al 7 3.84 0.67 0.046 3. BD ( 1)Br 3 -Al 7 /122. BD*( 1)Br 4 -Al 8 2.48 0.67 0.037 3. BD ( 1)Br 3 -Al 7 /123. BD*( 1)Cl 5 -Al 8 0.62 0.71 0.019 3. BD ( 1)Br 3 -Al 7 /124. BD*( 1)Cl 6 -Al 7 1.72 0.71 0.031 4. BD ( 1)Br 3 -Al 8 /117. BD*( 1)Cl 1 -Al 8 1.66 0.65 0.030 4. BD ( 1)Br 3 -Al 8 /118. BD*( 1)Cl 2 -Al 7 0.89 0.65 0.022 4. BD ( 1)Br 3 -Al 8 /119. BD*( 1)Br 3 -Al 7 0.59 0.67 0.018 4. BD ( 1)Br 3 -Al 8 /121. BD*( 1)Br 4 -Al 7 2.48 0.67 0.037 4. BD ( 1)Br 3 -Al 8 /122. BD*( 1)Br 4 -Al 8 3.84 0.67 0.046 4. BD ( 1)Br 3 -Al 8 /123. BD*( 1)Cl 5 -Al 8 1.72 0.71 0.031 4. BD ( 1)Br 3 -Al 8 /124. BD*( 1)Cl 6 -Al 7 0.62 0.71 0.019 5. BD ( 1)Br 4 -Al 7 /117. BD*( 1)Cl 1 -Al 8 0.89 0.65 0.022 5. BD ( 1)Br 4 -Al 7 /118. BD*( 1)Cl 2 -Al 7 1.66 0.65 0.030 5. BD ( 1)Br 4 -Al 7 /119. BD*( 1)Br 3 -Al 7 3.84 0.67 0.046 5. BD ( 1)Br 4 -Al 7 /120. BD*( 1)Br 3 -Al 8 2.48 0.67 0.037 5. BD ( 1)Br 4 -Al 7 /122. BD*( 1)Br 4 -Al 8 0.59 0.67 0.018 5. BD ( 1)Br 4 -Al 7 /123. BD*( 1)Cl 5 -Al 8 0.62 0.71 0.019 5. BD ( 1)Br 4 -Al 7 /124. BD*( 1)Cl 6 -Al 7 1.72 0.71 0.031 6. BD ( 1)Br 4 -Al 8 /117. BD*( 1)Cl 1 -Al 8 1.66 0.65 0.030 6. BD ( 1)Br 4 -Al 8 /118. BD*( 1)Cl 2 -Al 7 0.89 0.65 0.022 6. BD ( 1)Br 4 -Al 8 /119. BD*( 1)Br 3 -Al 7 2.48 0.67 0.037 6. BD ( 1)Br 4 -Al 8 /120. BD*( 1)Br 3 -Al 8 3.84 0.67 0.046 6. BD ( 1)Br 4 -Al 8 /121. BD*( 1)Br 4 -Al 7 0.59 0.67 0.018 6. BD ( 1)Br 4 -Al 8 /123. BD*( 1)Cl 5 -Al 8 1.72 0.71 0.031 6. BD ( 1)Br 4 -Al 8 /124. BD*( 1)Cl 6 -Al 7 0.62 0.71 0.019 7. BD ( 1)Cl 5 -Al 8 /110. RY*( 3)Al 8 0.85 1.14 0.028 7. BD ( 1)Cl 5 -Al 8 /117. BD*( 1)Cl 1 -Al 8 0.67 0.78 0.021 7. BD ( 1)Cl 5 -Al 8 /120. BD*( 1)Br 3 -Al 8 1.85 0.80 0.035 7. BD ( 1)Cl 5 -Al 8 /122. BD*( 1)Br 4 -Al 8 1.85 0.80 0.035 8. BD ( 1)Cl 6 -Al 7 /101. RY*( 3)Al 7 0.85 1.14 0.028 8. BD ( 1)Cl 6 -Al 7 /118. BD*( 1)Cl 2 -Al 7 0.67 0.78 0.021 8. BD ( 1)Cl 6 -Al 7 /119. BD*( 1)Br 3 -Al 7 1.85 0.80 0.035 8. BD ( 1)Cl 6 -Al 7 /121. BD*( 1)Br 4 -Al 7 1.85 0.80 0.035 10. CR ( 2)Cl 1 /110. RY*( 3)Al 8 0.69 10.19 0.075 10. CR ( 2)Cl 1 /112. RY*( 5)Al 8 0.58 10.00 0.068 15. CR ( 2)Cl 2 /101. RY*( 3)Al 7 0.69 10.19 0.075 15. CR ( 2)Cl 2 /103. RY*( 5)Al 7 0.58 10.00 0.068 20. CR ( 2)Cl 5 /109. RY*( 2)Al 8 0.58 10.15 0.069 20. CR ( 2)Cl 5 /110. RY*( 3)Al 8 1.73 10.17 0.119 20. CR ( 2)Cl 5 /112. RY*( 5)Al 8 0.76 9.98 0.078 25. CR ( 2)Cl 6 /100. RY*( 2)Al 7 0.58 10.15 0.069 25. CR ( 2)Cl 6 /101. RY*( 3)Al 7 1.73 10.17 0.119 25. CR ( 2)Cl 6 /103. RY*( 5)Al 7 0.76 9.98 0.078 30. CR ( 2)Al 7 /118. BD*( 1)Cl 2 -Al 7 0.84 4.87 0.059 30. CR ( 2)Al 7 /120. BD*( 1)Br 3 -Al 8 0.94 4.89 0.062 30. CR ( 2)Al 7 /122. BD*( 1)Br 4 -Al 8 0.94 4.89 0.062 35. CR ( 2)Al 8 /117. BD*( 1)Cl 1 -Al 8 0.84 4.87 0.059 35. CR ( 2)Al 8 /119. BD*( 1)Br 3 -Al 7 0.94 4.89 0.062 35. CR ( 2)Al 8 /121. BD*( 1)Br 4 -Al 7 0.94 4.89 0.062 39. LP ( 1)Cl 1 /110. RY*( 3)Al 8 0.60 1.31 0.025 39. LP ( 1)Cl 1 /112. RY*( 5)Al 8 1.18 1.12 0.033 39. LP ( 1)Cl 1 /123. BD*( 1)Cl 5 -Al 8 0.85 1.01 0.027 40. LP ( 2)Cl 1 /109. RY*( 2)Al 8 1.46 0.70 0.029 40. LP ( 2)Cl 1 /120. BD*( 1)Br 3 -Al 8 2.22 0.39 0.027 40. LP ( 2)Cl 1 /122. BD*( 1)Br 4 -Al 8 2.22 0.39 0.027 40. LP ( 2)Cl 1 /123. BD*( 1)Cl 5 -Al 8 5.08 0.43 0.042 41. LP ( 3)Cl 1 /108. RY*( 1)Al 8 0.86 0.68 0.022 41. LP ( 3)Cl 1 /111. RY*( 4)Al 8 1.19 0.71 0.026 41. LP ( 3)Cl 1 /120. BD*( 1)Br 3 -Al 8 4.44 0.39 0.038 41. LP ( 3)Cl 1 /122. BD*( 1)Br 4 -Al 8 4.44 0.39 0.038 42. LP ( 1)Cl 2 /101. RY*( 3)Al 7 0.60 1.31 0.025 42. LP ( 1)Cl 2 /103. RY*( 5)Al 7 1.18 1.12 0.033 42. LP ( 1)Cl 2 /124. BD*( 1)Cl 6 -Al 7 0.85 1.01 0.027 43. LP ( 2)Cl 2 /100. RY*( 2)Al 7 1.46 0.70 0.029 43. LP ( 2)Cl 2 /119. BD*( 1)Br 3 -Al 7 2.22 0.39 0.027 43. LP ( 2)Cl 2 /121. BD*( 1)Br 4 -Al 7 2.22 0.39 0.027 43. LP ( 2)Cl 2 /124. BD*( 1)Cl 6 -Al 7 5.08 0.43 0.042 44. LP ( 3)Cl 2 / 99. RY*( 1)Al 7 0.86 0.68 0.022 44. LP ( 3)Cl 2 /102. RY*( 4)Al 7 1.19 0.71 0.026 44. LP ( 3)Cl 2 /119. BD*( 1)Br 3 -Al 7 4.44 0.39 0.038 44. LP ( 3)Cl 2 /121. BD*( 1)Br 4 -Al 7 4.44 0.39 0.038 45. LP ( 1)Br 3 / 75. RY*( 3)Br 3 0.53 13.86 0.077 45. LP ( 1)Br 3 / 99. RY*( 1)Al 7 1.40 0.92 0.032 45. LP ( 1)Br 3 /100. RY*( 2)Al 7 0.60 0.96 0.021 45. LP ( 1)Br 3 /108. RY*( 1)Al 8 1.40 0.92 0.032 45. LP ( 1)Br 3 /109. RY*( 2)Al 8 0.60 0.96 0.021 45. LP ( 1)Br 3 /121. BD*( 1)Br 4 -Al 7 0.58 0.64 0.018 45. LP ( 1)Br 3 /122. BD*( 1)Br 4 -Al 8 0.58 0.64 0.018 46. LP ( 2)Br 3 /101. RY*( 3)Al 7 0.56 0.78 0.019 46. LP ( 2)Br 3 /110. RY*( 3)Al 8 0.56 0.78 0.019 46. LP ( 2)Br 3 /117. BD*( 1)Cl 1 -Al 8 4.16 0.42 0.038 46. LP ( 2)Br 3 /118. BD*( 1)Cl 2 -Al 7 4.16 0.42 0.038 46. LP ( 2)Br 3 /123. BD*( 1)Cl 5 -Al 8 4.02 0.48 0.039 46. LP ( 2)Br 3 /124. BD*( 1)Cl 6 -Al 7 4.02 0.48 0.039 47. LP ( 1)Br 4 / 79. RY*( 3)Br 4 0.53 13.86 0.077 47. LP ( 1)Br 4 / 99. RY*( 1)Al 7 1.40 0.92 0.032 47. LP ( 1)Br 4 /100. RY*( 2)Al 7 0.60 0.96 0.021 47. LP ( 1)Br 4 /108. RY*( 1)Al 8 1.40 0.92 0.032 47. LP ( 1)Br 4 /109. RY*( 2)Al 8 0.60 0.96 0.021 47. LP ( 1)Br 4 /119. BD*( 1)Br 3 -Al 7 0.58 0.64 0.018 47. LP ( 1)Br 4 /120. BD*( 1)Br 3 -Al 8 0.58 0.64 0.018 48. LP ( 2)Br 4 /101. RY*( 3)Al 7 0.56 0.78 0.019 48. LP ( 2)Br 4 /110. RY*( 3)Al 8 0.56 0.78 0.019 48. LP ( 2)Br 4 /117. BD*( 1)Cl 1 -Al 8 4.16 0.42 0.038 48. LP ( 2)Br 4 /118. BD*( 1)Cl 2 -Al 7 4.16 0.42 0.038 48. LP ( 2)Br 4 /123. BD*( 1)Cl 5 -Al 8 4.02 0.48 0.039 48. LP ( 2)Br 4 /124. BD*( 1)Cl 6 -Al 7 4.02 0.48 0.039 49. LP ( 1)Cl 5 /109. RY*( 2)Al 8 0.87 1.27 0.030 49. LP ( 1)Cl 5 /110. RY*( 3)Al 8 1.76 1.29 0.043 49. LP ( 1)Cl 5 /112. RY*( 5)Al 8 1.26 1.10 0.033 49. LP ( 1)Cl 5 /117. BD*( 1)Cl 1 -Al 8 1.01 0.93 0.028 50. LP ( 2)Cl 5 /109. RY*( 2)Al 8 2.74 0.73 0.040 50. LP ( 2)Cl 5 /110. RY*( 3)Al 8 0.69 0.75 0.021 50. LP ( 2)Cl 5 /117. BD*( 1)Cl 1 -Al 8 8.05 0.39 0.050 50. LP ( 2)Cl 5 /120. BD*( 1)Br 3 -Al 8 3.07 0.41 0.032 50. LP ( 2)Cl 5 /122. BD*( 1)Br 4 -Al 8 3.07 0.41 0.032 51. LP ( 3)Cl 5 /108. RY*( 1)Al 8 1.89 0.70 0.033 51. LP ( 3)Cl 5 /111. RY*( 4)Al 8 1.73 0.73 0.032 51. LP ( 3)Cl 5 /120. BD*( 1)Br 3 -Al 8 6.21 0.41 0.046 51. LP ( 3)Cl 5 /122. BD*( 1)Br 4 -Al 8 6.21 0.41 0.046 52. LP ( 1)Cl 6 /100. RY*( 2)Al 7 0.87 1.27 0.030 52. LP ( 1)Cl 6 /101. RY*( 3)Al 7 1.76 1.29 0.043 52. LP ( 1)Cl 6 /103. RY*( 5)Al 7 1.26 1.10 0.033 52. LP ( 1)Cl 6 /118. BD*( 1)Cl 2 -Al 7 1.01 0.93 0.028 53. LP ( 2)Cl 6 /100. RY*( 2)Al 7 2.74 0.73 0.040 53. LP ( 2)Cl 6 /101. RY*( 3)Al 7 0.69 0.75 0.021 53. LP ( 2)Cl 6 /118. BD*( 1)Cl 2 -Al 7 8.05 0.39 0.050 53. LP ( 2)Cl 6 /119. BD*( 1)Br 3 -Al 7 3.07 0.41 0.032 53. LP ( 2)Cl 6 /121. BD*( 1)Br 4 -Al 7 3.07 0.41 0.032 54. LP ( 3)Cl 6 / 99. RY*( 1)Al 7 1.89 0.70 0.033 54. LP ( 3)Cl 6 /102. RY*( 4)Al 7 1.73 0.73 0.032 54. LP ( 3)Cl 6 /119. BD*( 1)Br 3 -Al 7 6.21 0.41 0.046 54. LP ( 3)Cl 6 /121. BD*( 1)Br 4 -Al 7 6.21 0.41 0.046 119. BD*( 1)Br 3 -Al 7 / 73. RY*( 1)Br 3 2.97 6.62 0.525 119. BD*( 1)Br 3 -Al 7 / 75. RY*( 3)Br 3 2.55 13.22 0.688 119. BD*( 1)Br 3 -Al 7 / 99. RY*( 1)Al 7 2.53 0.28 0.091 119. BD*( 1)Br 3 -Al 7 /100. RY*( 2)Al 7 0.64 0.31 0.048 119. BD*( 1)Br 3 -Al 7 /105. RY*( 7)Al 7 1.15 0.23 0.060 119. BD*( 1)Br 3 -Al 7 /106. RY*( 8)Al 7 0.53 0.23 0.041 119. BD*( 1)Br 3 -Al 7 /124. BD*( 1)Cl 6 -Al 7 5.03 0.03 0.037 120. BD*( 1)Br 3 -Al 8 / 73. RY*( 1)Br 3 2.97 6.62 0.525 120. BD*( 1)Br 3 -Al 8 / 75. RY*( 3)Br 3 2.55 13.22 0.688 120. BD*( 1)Br 3 -Al 8 /108. RY*( 1)Al 8 2.53 0.28 0.091 120. BD*( 1)Br 3 -Al 8 /109. RY*( 2)Al 8 0.64 0.31 0.048 120. BD*( 1)Br 3 -Al 8 /114. RY*( 7)Al 8 1.15 0.23 0.060 120. BD*( 1)Br 3 -Al 8 /115. RY*( 8)Al 8 0.53 0.23 0.041 120. BD*( 1)Br 3 -Al 8 /123. BD*( 1)Cl 5 -Al 8 5.03 0.03 0.037 121. BD*( 1)Br 4 -Al 7 / 77. RY*( 1)Br 4 2.97 6.62 0.525 121. BD*( 1)Br 4 -Al 7 / 79. RY*( 3)Br 4 2.55 13.22 0.688 121. BD*( 1)Br 4 -Al 7 / 99. RY*( 1)Al 7 2.53 0.28 0.091 121. BD*( 1)Br 4 -Al 7 /100. RY*( 2)Al 7 0.64 0.31 0.048 121. BD*( 1)Br 4 -Al 7 /105. RY*( 7)Al 7 1.15 0.23 0.060 121. BD*( 1)Br 4 -Al 7 /106. RY*( 8)Al 7 0.53 0.23 0.041 121. BD*( 1)Br 4 -Al 7 /124. BD*( 1)Cl 6 -Al 7 5.03 0.03 0.037 122. BD*( 1)Br 4 -Al 8 / 77. RY*( 1)Br 4 2.97 6.62 0.525 122. BD*( 1)Br 4 -Al 8 / 79. RY*( 3)Br 4 2.55 13.22 0.688 122. BD*( 1)Br 4 -Al 8 /108. RY*( 1)Al 8 2.53 0.28 0.091 122. BD*( 1)Br 4 -Al 8 /109. RY*( 2)Al 8 0.64 0.31 0.048 122. BD*( 1)Br 4 -Al 8 /114. RY*( 7)Al 8 1.15 0.23 0.060 122. BD*( 1)Br 4 -Al 8 /115. RY*( 8)Al 8 0.53 0.23 0.041 122. BD*( 1)Br 4 -Al 8 /123. BD*( 1)Cl 5 -Al 8 5.03 0.03 0.037 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Cl 1 -Al 8 1.97636 -0.61648 120(g),122(g),123(g) 2. BD ( 1)Cl 2 -Al 7 1.97636 -0.61648 119(g),121(g),124(g) 3. BD ( 1)Br 3 -Al 7 1.96400 -0.60520 121(g),122(v),124(g),118(g) 117(v),123(v),120(g) 4. BD ( 1)Br 3 -Al 8 1.96400 -0.60520 122(g),121(v),123(g),117(g) 118(v),124(v),119(g) 5. BD ( 1)Br 4 -Al 7 1.96400 -0.60520 119(g),120(v),124(g),118(g) 117(v),123(v),122(g) 6. BD ( 1)Br 4 -Al 8 1.96400 -0.60520 120(g),119(v),123(g),117(g) 118(v),124(v),121(g) 7. BD ( 1)Cl 5 -Al 8 1.97910 -0.73279 120(g),122(g),110(g),117(g) 8. BD ( 1)Cl 6 -Al 7 1.97910 -0.73279 119(g),121(g),101(g),118(g) 9. CR ( 1)Cl 1 2.00000 -100.88534 10. CR ( 2)Cl 1 1.99985 -9.78785 110(v),112(v) 11. CR ( 3)Cl 1 1.99997 -7.21284 12. CR ( 4)Cl 1 1.99998 -7.21031 13. CR ( 5)Cl 1 1.99999 -7.20922 14. CR ( 1)Cl 2 2.00000 -100.88534 15. CR ( 2)Cl 2 1.99985 -9.78785 101(v),103(v) 16. CR ( 3)Cl 2 1.99997 -7.21284 17. CR ( 4)Cl 2 1.99998 -7.21031 18. CR ( 5)Cl 2 1.99999 -7.20922 19. CR ( 1)Cl 5 2.00000 -100.89177 20. CR ( 2)Cl 5 1.99977 -9.77012 110(v),112(v),109(v) 21. CR ( 3)Cl 5 1.99995 -7.22788 22. CR ( 4)Cl 5 1.99997 -7.22537 23. CR ( 5)Cl 5 1.99999 -7.22461 24. CR ( 1)Cl 6 2.00000 -100.89177 25. CR ( 2)Cl 6 1.99977 -9.77012 101(v),103(v),100(v) 26. CR ( 3)Cl 6 1.99995 -7.22788 27. CR ( 4)Cl 6 1.99997 -7.22537 28. CR ( 5)Cl 6 1.99999 -7.22461 29. CR ( 1)Al 7 2.00000 -55.55729 30. CR ( 2)Al 7 1.99937 -4.82362 120(v),122(v),118(g) 31. CR ( 3)Al 7 1.99997 -2.80165 32. CR ( 4)Al 7 1.99996 -2.80468 33. CR ( 5)Al 7 1.99992 -2.80619 34. CR ( 1)Al 8 2.00000 -55.55729 35. CR ( 2)Al 8 1.99937 -4.82362 119(v),121(v),117(g) 36. CR ( 3)Al 8 1.99997 -2.80165 37. CR ( 4)Al 8 1.99996 -2.80468 38. CR ( 5)Al 8 1.99992 -2.80619 39. LP ( 1)Cl 1 1.98788 -0.90543 112(v),123(v),110(v) 40. LP ( 2)Cl 1 1.94728 -0.32497 123(v),120(v),122(v),109(v) 41. LP ( 3)Cl 1 1.94305 -0.32594 120(v),122(v),111(v),108(v) 42. LP ( 1)Cl 2 1.98788 -0.90543 103(v),124(v),101(v) 43. LP ( 2)Cl 2 1.94728 -0.32497 124(v),119(v),121(v),100(v) 44. LP ( 3)Cl 2 1.94305 -0.32594 119(v),121(v),102(v),99(v) 45. LP ( 1)Br 3 1.97552 -0.57548 99(v),108(v),121(v),122(v) 100(v),109(v),75(g) 46. LP ( 2)Br 3 1.93094 -0.37986 117(v),118(v),123(v),124(v) 101(v),110(v) 47. LP ( 1)Br 4 1.97552 -0.57548 99(v),108(v),119(v),120(v) 100(v),109(v),79(g) 48. LP ( 2)Br 4 1.93094 -0.37986 117(v),118(v),123(v),124(v) 101(v),110(v) 49. LP ( 1)Cl 5 1.98446 -0.89036 110(v),112(v),117(v),109(v) 50. LP ( 2)Cl 5 1.92959 -0.34584 117(v),120(v),122(v),109(v) 110(v) 51. LP ( 3)Cl 5 1.92629 -0.34612 120(v),122(v),108(v),111(v) 52. LP ( 1)Cl 6 1.98446 -0.89036 101(v),103(v),118(v),100(v) 53. LP ( 2)Cl 6 1.92959 -0.34584 118(v),119(v),121(v),100(v) 101(v) 54. LP ( 3)Cl 6 1.92629 -0.34612 119(v),121(v),99(v),102(v) 55. RY*( 1)Cl 1 0.00028 0.80995 56. RY*( 2)Cl 1 0.00012 0.63760 57. RY*( 3)Cl 1 0.00009 0.83916 58. RY*( 4)Cl 1 0.00008 0.86737 59. RY*( 5)Cl 1 0.00005 0.52514 60. RY*( 6)Cl 1 0.00003 0.67754 61. RY*( 7)Cl 1 0.00000 0.86833 62. RY*( 8)Cl 1 0.00001 0.67577 63. RY*( 9)Cl 1 0.00000 0.85600 64. RY*( 1)Cl 2 0.00028 0.80995 65. RY*( 2)Cl 2 0.00012 0.63760 66. RY*( 3)Cl 2 0.00009 0.83916 67. RY*( 4)Cl 2 0.00008 0.86737 68. RY*( 5)Cl 2 0.00005 0.52514 69. RY*( 6)Cl 2 0.00003 0.67754 70. RY*( 7)Cl 2 0.00000 0.86833 71. RY*( 8)Cl 2 0.00001 0.67577 72. RY*( 9)Cl 2 0.00000 0.85600 73. RY*( 1)Br 3 0.00019 6.68332 74. RY*( 2)Br 3 0.00011 0.63855 75. RY*( 3)Br 3 0.00004 13.28625 76. RY*( 4)Br 3 0.00004 0.55106 77. RY*( 1)Br 4 0.00019 6.68332 78. RY*( 2)Br 4 0.00011 0.63855 79. RY*( 3)Br 4 0.00004 13.28625 80. RY*( 4)Br 4 0.00004 0.55106 81. RY*( 1)Cl 5 0.00029 0.82385 82. RY*( 2)Cl 5 0.00019 0.62629 83. RY*( 3)Cl 5 0.00013 0.75158 84. RY*( 4)Cl 5 0.00012 0.78141 85. RY*( 5)Cl 5 0.00006 0.63684 86. RY*( 6)Cl 5 0.00004 0.74101 87. RY*( 7)Cl 5 0.00001 0.84849 88. RY*( 8)Cl 5 0.00001 0.71847 89. RY*( 9)Cl 5 0.00000 0.82374 90. RY*( 1)Cl 6 0.00029 0.82385 91. RY*( 2)Cl 6 0.00019 0.62629 92. RY*( 3)Cl 6 0.00013 0.75158 93. RY*( 4)Cl 6 0.00012 0.78141 94. RY*( 5)Cl 6 0.00006 0.63684 95. RY*( 6)Cl 6 0.00004 0.74101 96. RY*( 7)Cl 6 0.00001 0.84849 97. RY*( 8)Cl 6 0.00001 0.71847 98. RY*( 9)Cl 6 0.00000 0.82374 99. RY*( 1)Al 7 0.02470 0.34948 100. RY*( 2)Al 7 0.02419 0.37955 101. RY*( 3)Al 7 0.01895 0.40341 102. RY*( 4)Al 7 0.00834 0.38368 103. RY*( 5)Al 7 0.00416 0.21165 104. RY*( 6)Al 7 0.00315 0.38540 105. RY*( 7)Al 7 0.00286 0.29407 106. RY*( 8)Al 7 0.00238 0.29963 107. RY*( 9)Al 7 0.00084 0.20128 108. RY*( 1)Al 8 0.02470 0.34948 109. RY*( 2)Al 8 0.02419 0.37955 110. RY*( 3)Al 8 0.01895 0.40341 111. RY*( 4)Al 8 0.00834 0.38368 112. RY*( 5)Al 8 0.00416 0.21165 113. RY*( 6)Al 8 0.00315 0.38540 114. RY*( 7)Al 8 0.00286 0.29407 115. RY*( 8)Al 8 0.00238 0.29963 116. RY*( 9)Al 8 0.00084 0.20128 117. BD*( 1)Cl 1 -Al 8 0.09471 0.04383 118. BD*( 1)Cl 2 -Al 7 0.09471 0.04383 119. BD*( 1)Br 3 -Al 7 0.11332 0.06798 121(g),122(v),120(g),118(g) 73(g),124(g),75(g),99(g) 105(g),100(g),106(g) 120. BD*( 1)Br 3 -Al 8 0.11332 0.06798 121(v),119(g),122(g),117(g) 73(g),123(g),75(g),108(g) 114(g),109(g),115(g) 121. BD*( 1)Br 4 -Al 7 0.11332 0.06798 119(g),122(g),120(v),118(g) 77(g),124(g),79(g),99(g) 105(g),100(g),106(g) 122. BD*( 1)Br 4 -Al 8 0.11332 0.06798 119(v),121(g),120(g),117(g) 77(g),123(g),79(g),108(g) 114(g),109(g),115(g) 123. BD*( 1)Cl 5 -Al 8 0.08003 0.10173 124. BD*( 1)Cl 6 -Al 7 0.08003 0.10173 ------------------------------- Total Lewis 163.01430 ( 99.3990%) Valence non-Lewis 0.80278 ( 0.4895%) Rydberg non-Lewis 0.18292 ( 0.1115%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 682 LenP2D= 4016. 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 17 -0.034145076 0.018935041 0.000000000 2 17 0.034145076 -0.018935041 0.000000000 3 35 0.000000000 0.000000000 0.058839055 4 35 0.000000000 0.000000000 -0.058839055 5 17 0.000642439 -0.002787956 0.000000000 6 17 -0.000642439 0.002787956 0.000000000 7 13 -0.030657894 0.059249123 0.000000000 8 13 0.030657894 -0.059249123 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.059249123 RMS 0.028055016 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039037951 RMS 0.016115164 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 --- 0.01587 0.10846 0.10846 0.10953 0.11971 Eigenvalues --- 0.12197 0.14144 0.14144 0.14211 0.14211 Eigenvalues --- 0.15628 0.15628 0.16592 0.17194 0.18024 Eigenvalues --- 0.25000 0.25735 0.25735 RFO step: Lambda=-4.99108875D-02 EMin= 1.58713193D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.561 Iteration 1 RMS(Cart)= 0.04644861 RMS(Int)= 0.00024520 Iteration 2 RMS(Cart)= 0.00048728 RMS(Int)= 0.00005254 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00005254 ClnCor: largest displacement from symmetrization is 1.65D-08 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29838 -0.03904 0.00000 -0.10618 -0.10618 4.19220 R2 4.29838 -0.03904 0.00000 -0.10618 -0.10618 4.19220 R3 4.34299 0.03605 0.00000 0.12766 0.12766 4.47064 R4 4.34299 0.03605 0.00000 0.12766 0.12766 4.47064 R5 4.34299 0.03605 0.00000 0.12766 0.12766 4.47064 R6 4.34299 0.03605 0.00000 0.12766 0.12766 4.47064 R7 3.95676 0.00077 0.00000 0.00141 0.00141 3.95817 R8 3.95676 0.00077 0.00000 0.00141 0.00141 3.95817 A1 1.56825 -0.01060 0.00000 -0.02158 -0.02155 1.54670 A2 1.56825 -0.01060 0.00000 -0.02158 -0.02155 1.54670 A3 1.92915 -0.00234 0.00000 -0.00529 -0.00527 1.92387 A4 1.92915 -0.00234 0.00000 -0.00529 -0.00527 1.92387 A5 2.12032 -0.00300 0.00000 -0.01029 -0.01032 2.11000 A6 1.57335 0.01060 0.00000 0.02158 0.02155 1.59490 A7 1.91722 0.00041 0.00000 0.00411 0.00399 1.92121 A8 1.91722 0.00041 0.00000 0.00411 0.00399 1.92121 A9 1.92915 -0.00234 0.00000 -0.00529 -0.00527 1.92387 A10 1.92915 -0.00234 0.00000 -0.00529 -0.00527 1.92387 A11 2.12032 -0.00300 0.00000 -0.01029 -0.01032 2.11000 A12 1.57335 0.01060 0.00000 0.02158 0.02155 1.59490 A13 1.91722 0.00041 0.00000 0.00411 0.00399 1.92121 A14 1.91722 0.00041 0.00000 0.00411 0.00399 1.92121 D1 1.95571 0.00141 0.00000 0.00222 0.00220 1.95790 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.94110 -0.00461 0.00000 -0.01338 -0.01346 -1.95456 D4 1.95571 0.00141 0.00000 0.00222 0.00220 1.95790 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -1.94110 -0.00461 0.00000 -0.01338 -0.01346 -1.95456 D7 -1.95571 -0.00141 0.00000 -0.00222 -0.00220 -1.95790 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 1.94110 0.00461 0.00000 0.01338 0.01346 1.95456 D10 -1.95571 -0.00141 0.00000 -0.00222 -0.00220 -1.95790 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 1.94110 0.00461 0.00000 0.01338 0.01346 1.95456 Item Value Threshold Converged? Maximum Force 0.039038 0.000450 NO RMS Force 0.016115 0.000300 NO Maximum Displacement 0.124219 0.001800 NO RMS Displacement 0.046395 0.001200 NO Predicted change in Energy=-2.240743D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.927312 -2.750883 0.000000 2 17 0 -1.927312 2.750883 0.000000 3 35 0 0.000000 0.000000 1.692884 4 35 0 0.000000 0.000000 -1.692884 5 17 0 -1.824415 -2.681770 0.000000 6 17 0 1.824415 2.681770 0.000000 7 13 0 0.000138 1.652567 0.000000 8 13 0 -0.000138 -1.652567 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 6.717705 0.000000 3 Br 3.761349 3.761349 0.000000 4 Br 3.761349 3.761349 3.385768 0.000000 5 Cl 3.752363 5.433628 3.658720 3.658720 0.000000 6 Cl 5.433628 3.752363 3.658720 3.658720 6.487027 7 Al 4.806701 2.218414 2.365763 2.365763 4.702709 8 Al 2.218414 4.806701 2.365763 2.365763 2.094575 6 7 8 6 Cl 0.000000 7 Al 2.094575 0.000000 8 Al 4.702709 3.305134 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Br.Br),SGH(Al2Cl4)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.927542 -2.750722 0.000000 2 17 0 -1.927542 2.750722 0.000000 3 35 0 0.000000 0.000000 1.692884 4 35 0 0.000000 0.000000 -1.692884 5 17 0 -1.824190 -2.681923 0.000000 6 17 0 1.824190 2.681923 0.000000 7 13 0 0.000000 1.652567 0.000000 8 13 0 0.000000 -1.652567 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5355174 0.3094550 0.3022290 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 46 symmetry adapted cartesian basis functions of AG symmetry. There are 19 symmetry adapted cartesian basis functions of BG symmetry. There are 19 symmetry adapted cartesian basis functions of AU symmetry. There are 46 symmetry adapted cartesian basis functions of BU symmetry. There are 43 symmetry adapted basis functions of AG symmetry. There are 19 symmetry adapted basis functions of BG symmetry. There are 19 symmetry adapted basis functions of AU symmetry. There are 43 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 751.5930631104 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 680 LenP2D= 3998. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.07D-03 NBF= 43 19 19 43 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 43 19 19 43 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000043 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AU) (AG) (BU) (BG) (AU) (AG) (BG) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) 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=37821464. 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) = -2352.39009608 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 680 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 17 -0.026232794 0.014822608 0.000000000 2 17 0.026232794 -0.014822608 0.000000000 3 35 0.000000000 0.000000000 0.031384776 4 35 0.000000000 0.000000000 -0.031384776 5 17 0.000595580 -0.001191004 0.000000000 6 17 -0.000595580 0.001191004 0.000000000 7 13 -0.024090982 0.037788746 0.000000000 8 13 0.024090982 -0.037788746 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.037788746 RMS 0.018034715 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030130185 RMS 0.010110837 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= -2.23D-02 DEPred=-2.24D-02 R= 9.97D-01 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0363D-01 Trust test= 9.97D-01 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.07845259 RMS(Int)= 0.01902704 Iteration 2 RMS(Cart)= 0.01735211 RMS(Int)= 0.00031353 Iteration 3 RMS(Cart)= 0.00001757 RMS(Int)= 0.00031342 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00031342 ClnCor: largest displacement from symmetrization is 1.17D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.19220 -0.03013 -0.21236 0.00000 -0.21236 3.97984 R2 4.19220 -0.03013 -0.21236 0.00000 -0.21236 3.97984 R3 4.47064 0.01967 0.25532 0.00000 0.25532 4.72596 R4 4.47064 0.01967 0.25532 0.00000 0.25532 4.72596 R5 4.47064 0.01967 0.25532 0.00000 0.25532 4.72596 R6 4.47064 0.01967 0.25532 0.00000 0.25532 4.72596 R7 3.95817 0.00007 0.00283 0.00000 0.00283 3.96100 R8 3.95817 0.00007 0.00283 0.00000 0.00283 3.96100 A1 1.54670 -0.00457 -0.04310 0.00000 -0.04292 1.50378 A2 1.54670 -0.00457 -0.04310 0.00000 -0.04292 1.50378 A3 1.92387 -0.00116 -0.01055 0.00000 -0.01046 1.91341 A4 1.92387 -0.00116 -0.01055 0.00000 -0.01046 1.91341 A5 2.11000 -0.00131 -0.02064 0.00000 -0.02079 2.08920 A6 1.59490 0.00457 0.04310 0.00000 0.04292 1.63782 A7 1.92121 0.00029 0.00799 0.00000 0.00725 1.92846 A8 1.92121 0.00029 0.00799 0.00000 0.00725 1.92846 A9 1.92387 -0.00116 -0.01055 0.00000 -0.01046 1.91341 A10 1.92387 -0.00116 -0.01055 0.00000 -0.01046 1.91341 A11 2.11000 -0.00131 -0.02064 0.00000 -0.02079 2.08920 A12 1.59490 0.00457 0.04310 0.00000 0.04292 1.63782 A13 1.92121 0.00029 0.00799 0.00000 0.00725 1.92846 A14 1.92121 0.00029 0.00799 0.00000 0.00725 1.92846 D1 1.95790 0.00040 0.00439 0.00000 0.00423 1.96214 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.95456 -0.00221 -0.02692 0.00000 -0.02738 -1.98195 D4 1.95790 0.00040 0.00439 0.00000 0.00423 1.96214 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -1.95456 -0.00221 -0.02692 0.00000 -0.02738 -1.98195 D7 -1.95790 -0.00040 -0.00439 0.00000 -0.00423 -1.96214 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 1.95456 0.00221 0.02692 0.00000 0.02738 1.98195 D10 -1.95790 -0.00040 -0.00439 0.00000 -0.00423 -1.96214 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 1.95456 0.00221 0.02692 0.00000 0.02738 1.98195 Item Value Threshold Converged? Maximum Force 0.030130 0.000450 NO RMS Force 0.010111 0.000300 NO Maximum Displacement 0.252755 0.001800 NO RMS Displacement 0.092288 0.001200 NO Predicted change in Energy=-1.207351D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.832911 -2.744535 0.000000 2 17 0 -1.832911 2.744535 0.000000 3 35 0 0.000000 0.000000 1.826636 4 35 0 0.000000 0.000000 -1.826636 5 17 0 -1.800565 -2.782002 0.000000 6 17 0 1.800565 2.782002 0.000000 7 13 0 0.000471 1.708142 0.000000 8 13 0 -0.000471 -1.708142 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 6.600617 0.000000 3 Br 3.772086 3.772086 0.000000 4 Br 3.772086 3.772086 3.653272 0.000000 5 Cl 3.633669 5.526632 3.783936 3.783936 0.000000 6 Cl 5.526632 3.633669 3.783936 3.783936 6.627691 7 Al 4.814995 2.106039 2.500870 2.500870 4.837885 8 Al 2.106039 4.814995 2.500870 2.500870 2.096071 6 7 8 6 Cl 0.000000 7 Al 2.096071 0.000000 8 Al 4.837885 3.416285 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Br.Br),SGH(Al2Cl4)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.833668 -2.744030 0.000000 2 17 0 -1.833668 2.744030 0.000000 3 35 0 0.000000 0.000000 1.826636 4 35 0 0.000000 0.000000 -1.826636 5 17 0 -1.799798 -2.782499 0.000000 6 17 0 1.799798 2.782499 0.000000 7 13 0 0.000000 1.708142 0.000000 8 13 0 0.000000 -1.708142 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5113435 0.2995299 0.2884286 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 46 symmetry adapted cartesian basis functions of AG symmetry. There are 19 symmetry adapted cartesian basis functions of BG symmetry. There are 19 symmetry adapted cartesian basis functions of AU symmetry. There are 46 symmetry adapted cartesian basis functions of BU symmetry. There are 43 symmetry adapted basis functions of AG symmetry. There are 19 symmetry adapted basis functions of BG symmetry. There are 19 symmetry adapted basis functions of AU symmetry. There are 43 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 748.9758748970 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.86D-03 NBF= 43 19 19 43 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 43 19 19 43 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000074 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AU) (AG) (BU) (BG) (AU) (AG) (BG) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) 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=37821464. 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) = -2352.40560515 A.U. after 12 cycles NFock= 12 Conv=0.47D-08 -V/T= 2.0097 4 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 17 -0.002619382 0.002708300 0.000000000 2 17 0.002619382 -0.002708300 0.000000000 3 35 0.000000000 0.000000000 -0.005713621 4 35 0.000000000 0.000000000 0.005713621 5 17 0.000105102 0.001692705 0.000000000 6 17 -0.000105102 -0.001692705 0.000000000 7 13 -0.002928813 0.004046978 0.000000000 8 13 0.002928813 -0.004046978 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.005713621 RMS 0.002494557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003766640 RMS 0.001996822 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 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01587 0.09037 0.10161 0.10846 0.11874 Eigenvalues --- 0.11928 0.14887 0.14987 0.14987 0.15083 Eigenvalues --- 0.15083 0.15628 0.16411 0.16420 0.17612 Eigenvalues --- 0.24884 0.25735 0.25739 RFO step: Lambda=-7.44682049D-04 EMin= 1.58713193D-02 Quartic linear search produced a step of -0.05309. Iteration 1 RMS(Cart)= 0.01356482 RMS(Int)= 0.00009228 Iteration 2 RMS(Cart)= 0.00010594 RMS(Int)= 0.00003166 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003166 ClnCor: largest displacement from symmetrization is 1.12D-08 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97984 -0.00361 0.01127 -0.03218 -0.02090 3.95894 R2 3.97984 -0.00361 0.01127 -0.03218 -0.02090 3.95894 R3 4.72596 -0.00221 -0.01356 -0.00972 -0.02327 4.70269 R4 4.72596 -0.00221 -0.01356 -0.00972 -0.02327 4.70269 R5 4.72596 -0.00221 -0.01356 -0.00972 -0.02327 4.70269 R6 4.72596 -0.00221 -0.01356 -0.00972 -0.02327 4.70269 R7 3.96100 -0.00096 -0.00015 -0.00349 -0.00364 3.95736 R8 3.96100 -0.00096 -0.00015 -0.00349 -0.00364 3.95736 A1 1.50378 0.00377 0.00228 0.01553 0.01783 1.52161 A2 1.50378 0.00377 0.00228 0.01553 0.01783 1.52161 A3 1.91341 0.00018 0.00056 -0.00025 0.00027 1.91368 A4 1.91341 0.00018 0.00056 -0.00025 0.00027 1.91368 A5 2.08920 0.00229 0.00110 0.01487 0.01596 2.10516 A6 1.63782 -0.00377 -0.00228 -0.01553 -0.01783 1.61998 A7 1.92846 -0.00015 -0.00038 -0.00302 -0.00347 1.92499 A8 1.92846 -0.00015 -0.00038 -0.00302 -0.00347 1.92499 A9 1.91341 0.00018 0.00056 -0.00025 0.00027 1.91368 A10 1.91341 0.00018 0.00056 -0.00025 0.00027 1.91368 A11 2.08920 0.00229 0.00110 0.01487 0.01596 2.10516 A12 1.63782 -0.00377 -0.00228 -0.01553 -0.01783 1.61998 A13 1.92846 -0.00015 -0.00038 -0.00302 -0.00347 1.92499 A14 1.92846 -0.00015 -0.00038 -0.00302 -0.00347 1.92499 D1 1.96214 -0.00132 -0.00022 -0.00674 -0.00695 1.95519 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.98195 0.00185 0.00145 0.01080 0.01222 -1.96973 D4 1.96214 -0.00132 -0.00022 -0.00674 -0.00695 1.95519 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -1.98195 0.00185 0.00145 0.01080 0.01222 -1.96973 D7 -1.96214 0.00132 0.00022 0.00674 0.00695 -1.95519 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 1.98195 -0.00185 -0.00145 -0.01080 -0.01222 1.96973 D10 -1.96214 0.00132 0.00022 0.00674 0.00695 -1.95519 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 1.98195 -0.00185 -0.00145 -0.01080 -0.01222 1.96973 Item Value Threshold Converged? Maximum Force 0.003767 0.000450 NO RMS Force 0.001997 0.000300 NO Maximum Displacement 0.045777 0.001800 NO RMS Displacement 0.013582 0.001200 NO Predicted change in Energy=-4.130620D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.834095 -2.734021 0.000000 2 17 0 -1.834095 2.734021 0.000000 3 35 0 0.000000 0.000000 1.802412 4 35 0 0.000000 0.000000 -1.802412 5 17 0 -1.804808 -2.772597 0.000000 6 17 0 1.804808 2.772597 0.000000 7 13 0 -0.003167 1.715869 0.000000 8 13 0 0.003167 -1.715869 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 6.584459 0.000000 3 Br 3.753327 3.753327 0.000000 4 Br 3.753327 3.753327 3.604824 0.000000 5 Cl 3.639108 5.506696 3.767402 3.767402 0.000000 6 Cl 5.506696 3.639108 3.767402 3.767402 6.616533 7 Al 4.814255 2.094978 2.488555 2.488555 4.836552 8 Al 2.094978 4.814255 2.488555 2.488555 2.094146 6 7 8 6 Cl 0.000000 7 Al 2.094146 0.000000 8 Al 4.836552 3.431743 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Br.Br),SGH(Al2Cl4)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 3.028653 -1.290751 0.000000 2 17 0 -3.028653 1.290751 0.000000 3 35 0 0.000000 0.000000 1.802412 4 35 0 0.000000 0.000000 -1.802412 5 17 0 0.000000 -3.308267 0.000000 6 17 0 0.000000 3.308267 0.000000 7 13 0 -0.938738 1.436310 0.000000 8 13 0 0.938738 -1.436310 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5178935 0.3003988 0.2917810 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 46 symmetry adapted cartesian basis functions of AG symmetry. There are 19 symmetry adapted cartesian basis functions of BG symmetry. There are 19 symmetry adapted cartesian basis functions of AU symmetry. There are 46 symmetry adapted cartesian basis functions of BU symmetry. There are 43 symmetry adapted basis functions of AG symmetry. There are 19 symmetry adapted basis functions of BG symmetry. There are 19 symmetry adapted basis functions of AU symmetry. There are 43 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 750.8404188895 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3986. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.85D-03 NBF= 43 19 19 43 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 43 19 19 43 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.958714 0.000000 0.000000 -0.284372 Ang= -33.04 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BG) (AU) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BG) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AU) (BU) (AU) (BG) (AG) (BG) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) 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=37821464. 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) = -2352.40617258 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3986. 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 17 0.000103029 0.000493014 0.000000000 2 17 -0.000103029 -0.000493014 0.000000000 3 35 0.000000000 0.000000000 -0.001694038 4 35 0.000000000 0.000000000 0.001694038 5 17 -0.000270607 0.000776750 0.000000000 6 17 0.000270607 -0.000776750 0.000000000 7 13 -0.000554485 0.002208302 0.000000000 8 13 0.000554485 -0.002208302 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002208302 RMS 0.000865258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001906804 RMS 0.000837394 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= -5.67D-04 DEPred=-4.13D-04 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 7.54D-02 DXNew= 8.4853D-01 2.2623D-01 Trust test= 1.37D+00 RLast= 7.54D-02 DXMaxT set to 5.05D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01587 0.07781 0.09966 0.10846 0.11875 Eigenvalues --- 0.11910 0.11918 0.14749 0.14749 0.14818 Eigenvalues --- 0.14818 0.15628 0.16671 0.17533 0.17728 Eigenvalues --- 0.23381 0.25735 0.25800 RFO step: Lambda=-8.34027540D-05 EMin= 1.58713193D-02 Quartic linear search produced a step of 0.42835. Iteration 1 RMS(Cart)= 0.00947561 RMS(Int)= 0.00007323 Iteration 2 RMS(Cart)= 0.00005965 RMS(Int)= 0.00004807 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004807 ClnCor: largest displacement from symmetrization is 9.22D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95894 -0.00015 -0.00895 0.00681 -0.00214 3.95679 R2 3.95894 -0.00015 -0.00895 0.00681 -0.00214 3.95679 R3 4.70269 -0.00029 -0.00997 0.00447 -0.00550 4.69719 R4 4.70269 -0.00029 -0.00997 0.00447 -0.00550 4.69719 R5 4.70269 -0.00029 -0.00997 0.00447 -0.00550 4.69719 R6 4.70269 -0.00029 -0.00997 0.00447 -0.00550 4.69719 R7 3.95736 -0.00016 -0.00156 0.00043 -0.00113 3.95624 R8 3.95736 -0.00016 -0.00156 0.00043 -0.00113 3.95624 A1 1.52161 0.00191 0.00764 0.00636 0.01404 1.53565 A2 1.52161 0.00191 0.00764 0.00636 0.01404 1.53565 A3 1.91368 0.00016 0.00012 0.00114 0.00124 1.91492 A4 1.91368 0.00016 0.00012 0.00114 0.00124 1.91492 A5 2.10516 0.00120 0.00684 0.00591 0.01272 2.11788 A6 1.61998 -0.00191 -0.00764 -0.00636 -0.01404 1.60594 A7 1.92499 -0.00019 -0.00149 -0.00247 -0.00406 1.92092 A8 1.92499 -0.00019 -0.00149 -0.00247 -0.00406 1.92092 A9 1.91368 0.00016 0.00012 0.00114 0.00124 1.91492 A10 1.91368 0.00016 0.00012 0.00114 0.00124 1.91492 A11 2.10516 0.00120 0.00684 0.00591 0.01272 2.11788 A12 1.61998 -0.00191 -0.00764 -0.00636 -0.01404 1.60594 A13 1.92499 -0.00019 -0.00149 -0.00247 -0.00406 1.92092 A14 1.92499 -0.00019 -0.00149 -0.00247 -0.00406 1.92092 D1 1.95519 -0.00057 -0.00298 -0.00112 -0.00408 1.95110 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.96973 0.00106 0.00523 0.00588 0.01104 -1.95869 D4 1.95519 -0.00057 -0.00298 -0.00112 -0.00408 1.95110 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -1.96973 0.00106 0.00523 0.00588 0.01104 -1.95869 D7 -1.95519 0.00057 0.00298 0.00112 0.00408 -1.95110 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 1.96973 -0.00106 -0.00523 -0.00588 -0.01104 1.95869 D10 -1.95519 0.00057 0.00298 0.00112 0.00408 -1.95110 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 1.96973 -0.00106 -0.00523 -0.00588 -0.01104 1.95869 Item Value Threshold Converged? Maximum Force 0.001907 0.000450 NO RMS Force 0.000837 0.000300 NO Maximum Displacement 0.026802 0.001800 NO RMS Displacement 0.009480 0.001200 NO Predicted change in Energy=-1.119165D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.841180 -2.736172 0.000000 2 17 0 -1.841180 2.736172 0.000000 3 35 0 0.000000 0.000000 1.788229 4 35 0 0.000000 0.000000 -1.788229 5 17 0 -1.809412 -2.767606 0.000000 6 17 0 1.809412 2.767606 0.000000 7 13 0 -0.006886 1.726446 0.000000 8 13 0 0.006886 -1.726446 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 6.595933 0.000000 3 Br 3.751579 3.751579 0.000000 4 Br 3.751579 3.751579 3.576458 0.000000 5 Cl 3.650728 5.503870 3.759172 3.759172 0.000000 6 Cl 5.503870 3.650728 3.759172 3.759172 6.613204 7 Al 4.830146 2.093844 2.485644 2.485644 4.842066 8 Al 2.093844 4.830146 2.485644 2.485644 2.093551 6 7 8 6 Cl 0.000000 7 Al 2.093551 0.000000 8 Al 4.842066 3.452919 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Br.Br),SGH(Al2Cl4)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 3.038323 -1.282644 0.000000 2 17 0 -3.038323 1.282644 0.000000 3 35 0 0.000000 0.000000 1.788229 4 35 0 0.000000 0.000000 -1.788229 5 17 0 0.000000 -3.306602 0.000000 6 17 0 0.000000 3.306602 0.000000 7 13 0 -0.950495 1.441257 0.000000 8 13 0 0.950495 -1.441257 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5205929 0.2997146 0.2929948 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 46 symmetry adapted cartesian basis functions of AG symmetry. There are 19 symmetry adapted cartesian basis functions of BG symmetry. There are 19 symmetry adapted cartesian basis functions of AU symmetry. There are 46 symmetry adapted cartesian basis functions of BU symmetry. There are 43 symmetry adapted basis functions of AG symmetry. There are 19 symmetry adapted basis functions of BG symmetry. There are 19 symmetry adapted basis functions of AU symmetry. There are 43 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 750.6155364270 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3986. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.95D-03 NBF= 43 19 19 43 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 43 19 19 43 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000964 Ang= -0.11 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BG) (AU) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BG) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AU) (BU) (AU) (BG) (AG) (BG) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) 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=37821464. 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) = -2352.40629830 A.U. after 9 cycles NFock= 9 Conv=0.56D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3986. 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 17 0.000096773 0.000074309 0.000000000 2 17 -0.000096773 -0.000074309 0.000000000 3 35 0.000000000 0.000000000 0.000218531 4 35 0.000000000 0.000000000 -0.000218531 5 17 -0.000151320 0.000252835 0.000000000 6 17 0.000151320 -0.000252835 0.000000000 7 13 -0.000266442 0.001126894 0.000000000 8 13 0.000266442 -0.001126894 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001126894 RMS 0.000352414 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000436728 RMS 0.000255737 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= -1.26D-04 DEPred=-1.12D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 4.33D-02 DXNew= 8.4853D-01 1.2979D-01 Trust test= 1.12D+00 RLast= 4.33D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.01587 0.07285 0.09205 0.10846 0.11825 Eigenvalues --- 0.11891 0.11949 0.14568 0.14568 0.14603 Eigenvalues --- 0.14603 0.15628 0.16868 0.17818 0.18278 Eigenvalues --- 0.23264 0.25735 0.25835 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-7.77458000D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.29161 -0.29161 Iteration 1 RMS(Cart)= 0.00382799 RMS(Int)= 0.00001817 Iteration 2 RMS(Cart)= 0.00001144 RMS(Int)= 0.00001496 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001496 ClnCor: largest displacement from symmetrization is 8.79D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95679 0.00005 -0.00063 -0.00111 -0.00173 3.95506 R2 3.95679 0.00005 -0.00063 -0.00111 -0.00173 3.95506 R3 4.69719 0.00036 -0.00160 0.00547 0.00386 4.70105 R4 4.69719 0.00036 -0.00160 0.00547 0.00386 4.70105 R5 4.69719 0.00036 -0.00160 0.00547 0.00386 4.70105 R6 4.69719 0.00036 -0.00160 0.00547 0.00386 4.70105 R7 3.95624 0.00000 -0.00033 0.00005 -0.00028 3.95596 R8 3.95624 0.00000 -0.00033 0.00005 -0.00028 3.95596 A1 1.53565 0.00044 0.00409 0.00093 0.00503 1.54068 A2 1.53565 0.00044 0.00409 0.00093 0.00503 1.54068 A3 1.91492 0.00006 0.00036 0.00048 0.00084 1.91576 A4 1.91492 0.00006 0.00036 0.00048 0.00084 1.91576 A5 2.11788 0.00038 0.00371 0.00173 0.00544 2.12332 A6 1.60594 -0.00044 -0.00409 -0.00093 -0.00503 1.60091 A7 1.92092 -0.00014 -0.00119 -0.00124 -0.00246 1.91846 A8 1.92092 -0.00014 -0.00119 -0.00124 -0.00246 1.91846 A9 1.91492 0.00006 0.00036 0.00048 0.00084 1.91576 A10 1.91492 0.00006 0.00036 0.00048 0.00084 1.91576 A11 2.11788 0.00038 0.00371 0.00173 0.00544 2.12332 A12 1.60594 -0.00044 -0.00409 -0.00093 -0.00503 1.60091 A13 1.92092 -0.00014 -0.00119 -0.00124 -0.00246 1.91846 A14 1.92092 -0.00014 -0.00119 -0.00124 -0.00246 1.91846 D1 1.95110 -0.00009 -0.00119 0.00023 -0.00096 1.95015 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.95869 0.00036 0.00322 0.00195 0.00515 -1.95354 D4 1.95110 -0.00009 -0.00119 0.00023 -0.00096 1.95015 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -1.95869 0.00036 0.00322 0.00195 0.00515 -1.95354 D7 -1.95110 0.00009 0.00119 -0.00023 0.00096 -1.95015 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 1.95869 -0.00036 -0.00322 -0.00195 -0.00515 1.95354 D10 -1.95110 0.00009 0.00119 -0.00023 0.00096 -1.95015 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 1.95869 -0.00036 -0.00322 -0.00195 -0.00515 1.95354 Item Value Threshold Converged? Maximum Force 0.000437 0.000450 YES RMS Force 0.000256 0.000300 YES Maximum Displacement 0.011161 0.001800 NO RMS Displacement 0.003831 0.001200 NO Predicted change in Energy=-1.381847D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.844181 -2.738936 0.000000 2 17 0 -1.844181 2.738936 0.000000 3 35 0 0.000000 0.000000 1.785347 4 35 0 0.000000 0.000000 -1.785347 5 17 0 -1.811075 -2.766234 0.000000 6 17 0 1.811075 2.766234 0.000000 7 13 0 -0.009205 1.732352 0.000000 8 13 0 0.009205 -1.732352 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 6.603869 0.000000 3 Br 3.753696 3.753696 0.000000 4 Br 3.753696 3.753696 3.570693 0.000000 5 Cl 3.655358 5.505269 3.757593 3.757593 0.000000 6 Cl 5.505269 3.655358 3.757593 3.757593 6.612728 7 Al 4.840191 2.092928 2.487688 2.487688 4.846030 8 Al 2.092928 4.840191 2.487688 2.487688 2.093402 6 7 8 6 Cl 0.000000 7 Al 2.093402 0.000000 8 Al 4.846030 3.464752 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Br.Br),SGH(Al2Cl4)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 3.043178 -1.281343 0.000000 2 17 0 -3.043178 1.281343 0.000000 3 35 0 0.000000 0.000000 1.785347 4 35 0 0.000000 0.000000 -1.785347 5 17 0 0.000000 -3.306364 0.000000 6 17 0 0.000000 3.306364 0.000000 7 13 0 -0.956605 1.444311 0.000000 8 13 0 0.956605 -1.444311 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5208277 0.2992131 0.2929927 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 46 symmetry adapted cartesian basis functions of AG symmetry. There are 19 symmetry adapted cartesian basis functions of BG symmetry. There are 19 symmetry adapted cartesian basis functions of AU symmetry. There are 46 symmetry adapted cartesian basis functions of BU symmetry. There are 43 symmetry adapted basis functions of AG symmetry. There are 19 symmetry adapted basis functions of BG symmetry. There are 19 symmetry adapted basis functions of AU symmetry. There are 43 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 750.2357500028 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3984. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.01D-03 NBF= 43 19 19 43 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 43 19 19 43 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000305 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BG) (AU) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) (BU) (AG) (BG) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AU) (BU) (AU) (BG) (AG) (BG) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=37821464. 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) = -2352.40631468 A.U. after 8 cycles NFock= 8 Conv=0.22D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3984. 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 17 0.000194159 -0.000110694 0.000000000 2 17 -0.000194159 0.000110694 0.000000000 3 35 0.000000000 0.000000000 0.000315682 4 35 0.000000000 0.000000000 -0.000315682 5 17 -0.000064089 0.000068400 0.000000000 6 17 0.000064089 -0.000068400 0.000000000 7 13 0.000027602 0.000213447 0.000000000 8 13 -0.000027602 -0.000213447 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000315682 RMS 0.000130612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000224888 RMS 0.000102835 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= -1.64D-05 DEPred=-1.38D-05 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.91D-02 DXNew= 8.4853D-01 5.7159D-02 Trust test= 1.19D+00 RLast= 1.91D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.01587 0.05645 0.09042 0.10846 0.11882 Eigenvalues --- 0.11957 0.12496 0.14505 0.14505 0.14521 Eigenvalues --- 0.14521 0.15628 0.16941 0.17852 0.18039 Eigenvalues --- 0.24117 0.25735 0.25800 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.08605603D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.53010 -0.67630 0.14621 Iteration 1 RMS(Cart)= 0.00147717 RMS(Int)= 0.00000505 Iteration 2 RMS(Cart)= 0.00000119 RMS(Int)= 0.00000495 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000495 ClnCor: largest displacement from symmetrization is 8.51D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95506 0.00022 -0.00060 0.00157 0.00097 3.95603 R2 3.95506 0.00022 -0.00060 0.00157 0.00097 3.95603 R3 4.70105 0.00020 0.00285 0.00008 0.00293 4.70398 R4 4.70105 0.00020 0.00285 0.00008 0.00293 4.70398 R5 4.70105 0.00020 0.00285 0.00008 0.00293 4.70398 R6 4.70105 0.00020 0.00285 0.00008 0.00293 4.70398 R7 3.95596 0.00002 0.00002 -0.00001 0.00000 3.95596 R8 3.95596 0.00002 0.00002 -0.00001 0.00000 3.95596 A1 1.54068 -0.00004 0.00061 -0.00014 0.00047 1.54116 A2 1.54068 -0.00004 0.00061 -0.00014 0.00047 1.54116 A3 1.91576 0.00002 0.00026 0.00023 0.00050 1.91625 A4 1.91576 0.00002 0.00026 0.00023 0.00050 1.91625 A5 2.12332 0.00008 0.00102 0.00032 0.00135 2.12466 A6 1.60091 0.00004 -0.00061 0.00014 -0.00047 1.60044 A7 1.91846 -0.00009 -0.00071 -0.00049 -0.00119 1.91727 A8 1.91846 -0.00009 -0.00071 -0.00049 -0.00119 1.91727 A9 1.91576 0.00002 0.00026 0.00023 0.00050 1.91625 A10 1.91576 0.00002 0.00026 0.00023 0.00050 1.91625 A11 2.12332 0.00008 0.00102 0.00032 0.00135 2.12466 A12 1.60091 0.00004 -0.00061 0.00014 -0.00047 1.60044 A13 1.91846 -0.00009 -0.00071 -0.00049 -0.00119 1.91727 A14 1.91846 -0.00009 -0.00071 -0.00049 -0.00119 1.91727 D1 1.95015 0.00004 0.00009 0.00034 0.00043 1.95058 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.95354 0.00009 0.00112 0.00056 0.00169 -1.95185 D4 1.95015 0.00004 0.00009 0.00034 0.00043 1.95058 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -1.95354 0.00009 0.00112 0.00056 0.00169 -1.95185 D7 -1.95015 -0.00004 -0.00009 -0.00034 -0.00043 -1.95058 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 1.95354 -0.00009 -0.00112 -0.00056 -0.00169 1.95185 D10 -1.95015 -0.00004 -0.00009 -0.00034 -0.00043 -1.95058 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 1.95354 -0.00009 -0.00112 -0.00056 -0.00169 1.95185 Item Value Threshold Converged? Maximum Force 0.000225 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.003353 0.001800 NO RMS Displacement 0.001478 0.001200 NO Predicted change in Energy=-1.729515D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.845688 -2.740710 0.000000 2 17 0 -1.845688 2.740710 0.000000 3 35 0 0.000000 0.000000 1.786049 4 35 0 0.000000 0.000000 -1.786049 5 17 0 -1.811409 -2.765249 0.000000 6 17 0 1.811409 2.765249 0.000000 7 13 0 -0.010281 1.733849 0.000000 8 13 0 0.010281 -1.733849 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 6.608496 0.000000 3 Br 3.756065 3.756065 0.000000 4 Br 3.756065 3.756065 3.572098 0.000000 5 Cl 3.657180 5.506066 3.757363 3.757363 0.000000 6 Cl 5.506066 3.657180 3.757363 3.757363 6.611447 7 Al 4.844202 2.093440 2.489239 2.489239 4.846230 8 Al 2.093440 4.844202 2.489239 2.489239 2.093405 6 7 8 6 Cl 0.000000 7 Al 2.093405 0.000000 8 Al 4.846230 3.467758 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Br.Br),SGH(Al2Cl4)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 3.045728 -1.281247 0.000000 2 17 0 -3.045728 1.281247 0.000000 3 35 0 0.000000 0.000000 1.786049 4 35 0 0.000000 0.000000 -1.786049 5 17 0 0.000000 -3.305724 0.000000 6 17 0 0.000000 3.305724 0.000000 7 13 0 -0.958683 1.444737 0.000000 8 13 0 0.958683 -1.444737 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5203647 0.2990265 0.2928259 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 46 symmetry adapted cartesian basis functions of AG symmetry. There are 19 symmetry adapted cartesian basis functions of BG symmetry. There are 19 symmetry adapted cartesian basis functions of AU symmetry. There are 46 symmetry adapted cartesian basis functions of BU symmetry. There are 43 symmetry adapted basis functions of AG symmetry. There are 19 symmetry adapted basis functions of BG symmetry. There are 19 symmetry adapted basis functions of AU symmetry. There are 43 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 749.9931210847 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.03D-03 NBF= 43 19 19 43 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 43 19 19 43 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000115 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BG) (AU) (BG) (AU) (BU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) (BU) (AG) (BG) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AU) (BU) (AU) (BG) (AG) (BG) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=37821464. 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) = -2352.40631700 A.U. after 7 cycles NFock= 7 Conv=0.47D-08 -V/T= 2.0097 4 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 17 -0.000002030 -0.000009632 0.000000000 2 17 0.000002030 0.000009632 0.000000000 3 35 0.000000000 0.000000000 0.000061312 4 35 0.000000000 0.000000000 -0.000061312 5 17 -0.000021841 0.000025373 0.000000000 6 17 0.000021841 -0.000025373 0.000000000 7 13 -0.000061165 -0.000004364 0.000000000 8 13 0.000061165 0.000004364 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061312 RMS 0.000026983 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000059886 RMS 0.000029198 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= -2.32D-06 DEPred=-1.73D-06 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 7.72D-03 DXNew= 8.4853D-01 2.3147D-02 Trust test= 1.34D+00 RLast= 7.72D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.01587 0.04814 0.08978 0.10846 0.11881 Eigenvalues --- 0.11948 0.11957 0.14502 0.14502 0.14508 Eigenvalues --- 0.14508 0.15628 0.16348 0.16952 0.17857 Eigenvalues --- 0.23675 0.25735 0.25810 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-7.89308801D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.15190 -0.14462 -0.01902 0.01173 Iteration 1 RMS(Cart)= 0.00042630 RMS(Int)= 0.00000065 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000064 ClnCor: largest displacement from symmetrization is 2.90D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95603 0.00000 0.00016 -0.00014 0.00002 3.95604 R2 3.95603 0.00000 0.00016 -0.00014 0.00002 3.95604 R3 4.70398 0.00002 0.00054 -0.00010 0.00043 4.70441 R4 4.70398 0.00002 0.00054 -0.00010 0.00043 4.70441 R5 4.70398 0.00002 0.00054 -0.00010 0.00043 4.70441 R6 4.70398 0.00002 0.00054 -0.00010 0.00043 4.70441 R7 3.95596 0.00001 0.00001 0.00001 0.00002 3.95598 R8 3.95596 0.00001 0.00001 0.00001 0.00002 3.95598 A1 1.54116 -0.00006 -0.00006 -0.00017 -0.00023 1.54093 A2 1.54116 -0.00006 -0.00006 -0.00017 -0.00023 1.54093 A3 1.91625 0.00000 0.00007 0.00012 0.00018 1.91644 A4 1.91625 0.00000 0.00007 0.00012 0.00018 1.91644 A5 2.12466 0.00002 0.00009 0.00014 0.00023 2.12490 A6 1.60044 0.00006 0.00006 0.00017 0.00023 1.60066 A7 1.91727 -0.00004 -0.00015 -0.00027 -0.00042 1.91685 A8 1.91727 -0.00004 -0.00015 -0.00027 -0.00042 1.91685 A9 1.91625 0.00000 0.00007 0.00012 0.00018 1.91644 A10 1.91625 0.00000 0.00007 0.00012 0.00018 1.91644 A11 2.12466 0.00002 0.00009 0.00014 0.00023 2.12490 A12 1.60044 0.00006 0.00006 0.00017 0.00023 1.60066 A13 1.91727 -0.00004 -0.00015 -0.00027 -0.00042 1.91685 A14 1.91727 -0.00004 -0.00015 -0.00027 -0.00042 1.91685 D1 1.95058 0.00003 0.00011 0.00021 0.00032 1.95090 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.95185 0.00003 0.00016 0.00027 0.00043 -1.95142 D4 1.95058 0.00003 0.00011 0.00021 0.00032 1.95090 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -1.95185 0.00003 0.00016 0.00027 0.00043 -1.95142 D7 -1.95058 -0.00003 -0.00011 -0.00021 -0.00032 -1.95090 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 1.95185 -0.00003 -0.00016 -0.00027 -0.00043 1.95142 D10 -1.95058 -0.00003 -0.00011 -0.00021 -0.00032 -1.95090 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 1.95185 -0.00003 -0.00016 -0.00027 -0.00043 1.95142 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.001281 0.001800 YES RMS Displacement 0.000426 0.001200 YES Predicted change in Energy=-1.194932D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 2.0934 -DE/DX = 0.0 ! ! R2 R(2,7) 2.0934 -DE/DX = 0.0 ! ! R3 R(3,7) 2.4892 -DE/DX = 0.0 ! ! R4 R(3,8) 2.4892 -DE/DX = 0.0 ! ! R5 R(4,7) 2.4892 -DE/DX = 0.0 ! ! R6 R(4,8) 2.4892 -DE/DX = 0.0 ! ! R7 R(5,8) 2.0934 -DE/DX = 0.0 ! ! R8 R(6,7) 2.0934 -DE/DX = 0.0 ! ! A1 A(7,3,8) 88.3017 -DE/DX = -0.0001 ! ! A2 A(7,4,8) 88.3017 -DE/DX = -0.0001 ! ! A3 A(2,7,3) 109.7933 -DE/DX = 0.0 ! ! A4 A(2,7,4) 109.7933 -DE/DX = 0.0 ! ! A5 A(2,7,6) 121.7343 -DE/DX = 0.0 ! ! A6 A(3,7,4) 91.6983 -DE/DX = 0.0001 ! ! A7 A(3,7,6) 109.8515 -DE/DX = 0.0 ! ! A8 A(4,7,6) 109.8515 -DE/DX = 0.0 ! ! A9 A(1,8,3) 109.7933 -DE/DX = 0.0 ! ! A10 A(1,8,4) 109.7933 -DE/DX = 0.0 ! ! A11 A(1,8,5) 121.7343 -DE/DX = 0.0 ! ! A12 A(3,8,4) 91.6983 -DE/DX = 0.0001 ! ! A13 A(3,8,5) 109.8515 -DE/DX = 0.0 ! ! A14 A(4,8,5) 109.8515 -DE/DX = 0.0 ! ! D1 D(8,3,7,2) 111.76 -DE/DX = 0.0 ! ! D2 D(8,3,7,4) 0.0 -DE/DX = 0.0 ! ! D3 D(8,3,7,6) -111.8329 -DE/DX = 0.0 ! ! D4 D(7,3,8,1) 111.76 -DE/DX = 0.0 ! ! D5 D(7,3,8,4) 0.0 -DE/DX = 0.0 ! ! D6 D(7,3,8,5) -111.8329 -DE/DX = 0.0 ! ! D7 D(8,4,7,2) -111.76 -DE/DX = 0.0 ! ! D8 D(8,4,7,3) 0.0 -DE/DX = 0.0 ! ! D9 D(8,4,7,6) 111.8329 -DE/DX = 0.0 ! ! D10 D(7,4,8,1) -111.76 -DE/DX = 0.0 ! ! D11 D(7,4,8,3) 0.0 -DE/DX = 0.0 ! ! D12 D(7,4,8,5) 111.8329 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.845688 -2.740710 0.000000 2 17 0 -1.845688 2.740710 0.000000 3 35 0 0.000000 0.000000 1.786049 4 35 0 0.000000 0.000000 -1.786049 5 17 0 -1.811409 -2.765249 0.000000 6 17 0 1.811409 2.765249 0.000000 7 13 0 -0.010281 1.733849 0.000000 8 13 0 0.010281 -1.733849 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 6.608496 0.000000 3 Br 3.756065 3.756065 0.000000 4 Br 3.756065 3.756065 3.572098 0.000000 5 Cl 3.657180 5.506066 3.757363 3.757363 0.000000 6 Cl 5.506066 3.657180 3.757363 3.757363 6.611447 7 Al 4.844202 2.093440 2.489239 2.489239 4.846230 8 Al 2.093440 4.844202 2.489239 2.489239 2.093405 6 7 8 6 Cl 0.000000 7 Al 2.093405 0.000000 8 Al 4.846230 3.467758 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Br.Br),SGH(Al2Cl4)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 3.045728 -1.281247 0.000000 2 17 0 -3.045728 1.281247 0.000000 3 35 0 0.000000 0.000000 1.786049 4 35 0 0.000000 0.000000 -1.786049 5 17 0 0.000000 -3.305724 0.000000 6 17 0 0.000000 3.305724 0.000000 7 13 0 -0.958683 1.444737 0.000000 8 13 0 0.958683 -1.444737 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5203647 0.2990265 0.2928259 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BG) (AU) (BG) (AU) (BU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) (BU) (AG) (BG) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AU) (BU) (AU) (BG) (AG) (BG) (BU) Virtual (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (AG) (BU) (AG) (AG) (BU) (AG) (BG) (BU) (AU) (BU) (BG) (AU) (BG) (AG) (AU) (BU) (AG) (AG) (AU) (BU) (BG) (BG) (BU) (BU) (AG) (AG) (BU) (BG) (AU) (BU) (BU) (AG) (AG) (BU) (AU) (BU) (BG) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (AU) (BG) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.53737-101.53736-101.53731-101.53731 -56.15905 Alpha occ. eigenvalues -- -56.15905 -9.47115 -9.47113 -9.47108 -9.47107 Alpha occ. eigenvalues -- -7.23079 -7.23078 -7.23073 -7.23073 -7.22608 Alpha occ. eigenvalues -- -7.22607 -7.22602 -7.22601 -7.22589 -7.22588 Alpha occ. eigenvalues -- -7.22583 -7.22582 -4.24814 -4.24814 -2.80225 Alpha occ. eigenvalues -- -2.80225 -2.80142 -2.80142 -2.79925 -2.79924 Alpha occ. eigenvalues -- -0.85445 -0.84202 -0.83147 -0.83134 -0.83027 Alpha occ. eigenvalues -- -0.82359 -0.49398 -0.48449 -0.43060 -0.42577 Alpha occ. eigenvalues -- -0.41812 -0.40559 -0.40320 -0.38047 -0.37061 Alpha occ. eigenvalues -- -0.36917 -0.35835 -0.35662 -0.35472 -0.34942 Alpha occ. eigenvalues -- -0.34692 -0.34238 -0.33789 -0.33500 Alpha virt. eigenvalues -- -0.06866 -0.06244 -0.03021 0.01474 0.01676 Alpha virt. eigenvalues -- 0.02758 0.02922 0.04708 0.08943 0.11973 Alpha virt. eigenvalues -- 0.13534 0.14949 0.16250 0.17932 0.18187 Alpha virt. eigenvalues -- 0.21430 0.32025 0.32838 0.32973 0.33802 Alpha virt. eigenvalues -- 0.34034 0.34117 0.34782 0.41237 0.43201 Alpha virt. eigenvalues -- 0.43424 0.43577 0.45085 0.45511 0.46130 Alpha virt. eigenvalues -- 0.48470 0.50122 0.50685 0.53933 0.55138 Alpha virt. eigenvalues -- 0.55990 0.57300 0.59705 0.60596 0.61077 Alpha virt. eigenvalues -- 0.61901 0.62570 0.62890 0.64005 0.67435 Alpha virt. eigenvalues -- 0.68122 0.68424 0.79569 0.84946 0.85003 Alpha virt. eigenvalues -- 0.85079 0.85220 0.85303 0.85404 0.85561 Alpha virt. eigenvalues -- 0.86535 0.89333 0.90272 0.91717 0.92677 Alpha virt. eigenvalues -- 0.94962 0.95381 0.98991 1.01990 1.20465 Alpha virt. eigenvalues -- 1.21258 1.27174 1.27701 19.05604 19.81342 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (BU)--O (AG)--O (BU)--O (AG)--O Eigenvalues -- -101.53737-101.53736-101.53731-101.53731 -56.15905 1 1 Cl 1S -0.09345 0.07380 0.69839 0.70074 0.00000 2 2S -0.00119 0.00093 0.00890 0.00893 -0.00004 3 2PX 0.00001 -0.00001 -0.00005 -0.00005 0.00004 4 2PY -0.00001 -0.00001 0.00000 0.00001 -0.00001 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00058 -0.00050 -0.00363 -0.00360 -0.00015 7 3PX -0.00003 0.00004 0.00017 0.00018 -0.00013 8 3PY 0.00005 0.00003 0.00000 -0.00004 0.00003 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S -0.00074 0.00068 0.00328 0.00315 0.00067 11 4PX 0.00009 -0.00027 -0.00071 -0.00073 -0.00049 12 4PY -0.00024 -0.00010 -0.00003 0.00011 -0.00014 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5D 0 0.00000 0.00000 -0.00002 -0.00002 -0.00010 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 0.00002 0.00004 0.00004 0.00017 18 5D-2 0.00003 0.00002 0.00001 0.00000 0.00003 19 2 Cl 1S -0.09345 -0.07380 0.69839 -0.70074 0.00000 20 2S -0.00119 -0.00093 0.00890 -0.00893 -0.00004 21 2PX -0.00001 -0.00001 0.00005 -0.00005 -0.00004 22 2PY 0.00001 -0.00001 0.00000 0.00001 0.00001 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S 0.00058 0.00050 -0.00363 0.00360 -0.00015 25 3PX 0.00003 0.00004 -0.00017 0.00018 0.00013 26 3PY -0.00005 0.00003 0.00000 -0.00004 -0.00003 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4S -0.00074 -0.00068 0.00328 -0.00315 0.00067 29 4PX -0.00009 -0.00027 0.00071 -0.00073 0.00049 30 4PY 0.00024 -0.00010 0.00003 0.00011 0.00014 31 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 5D 0 0.00000 0.00000 -0.00002 0.00002 -0.00010 33 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 5D+2 0.00000 -0.00002 0.00004 -0.00004 0.00017 36 5D-2 0.00003 -0.00002 0.00001 0.00000 0.00003 37 3 Br 1S -0.00002 0.00000 -0.00002 0.00000 -0.00008 38 2S 0.00014 0.00000 0.00019 0.00000 0.00023 39 3PX 0.00000 -0.00002 0.00000 -0.00011 0.00000 40 3PY 0.00000 0.00013 0.00000 0.00004 0.00000 41 3PZ -0.00005 0.00000 -0.00007 0.00000 0.00007 42 4PX 0.00000 0.00014 0.00000 0.00052 0.00000 43 4PY 0.00000 -0.00064 0.00000 -0.00025 0.00000 44 4PZ 0.00006 0.00000 0.00007 0.00000 -0.00044 45 4 Br 1S -0.00002 0.00000 -0.00002 0.00000 -0.00008 46 2S 0.00014 0.00000 0.00019 0.00000 0.00023 47 3PX 0.00000 -0.00002 0.00000 -0.00011 0.00000 48 3PY 0.00000 0.00013 0.00000 0.00004 0.00000 49 3PZ 0.00005 0.00000 0.00007 0.00000 -0.00007 50 4PX 0.00000 0.00014 0.00000 0.00052 0.00000 51 4PY 0.00000 -0.00064 0.00000 -0.00025 0.00000 52 4PZ -0.00006 0.00000 -0.00007 0.00000 0.00044 53 5 Cl 1S 0.69839 0.70074 0.09345 -0.07380 0.00000 54 2S 0.00890 0.00893 0.00119 -0.00095 -0.00004 55 2PX 0.00002 0.00002 0.00001 0.00000 -0.00001 56 2PY 0.00005 0.00005 0.00000 -0.00001 -0.00004 57 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 58 3S -0.00366 -0.00362 -0.00039 0.00026 -0.00015 59 3PX -0.00006 -0.00005 -0.00006 -0.00003 0.00002 60 3PY -0.00016 -0.00018 0.00000 0.00002 0.00013 61 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 62 4S 0.00336 0.00322 0.00015 0.00000 0.00067 63 4PX 0.00024 0.00022 0.00026 0.00016 0.00032 64 4PY 0.00067 0.00075 0.00000 0.00005 0.00040 65 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 5D 0 -0.00002 -0.00002 -0.00001 0.00000 -0.00010 67 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 68 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 69 5D+2 -0.00003 -0.00003 0.00001 0.00001 -0.00010 70 5D-2 0.00003 0.00003 0.00003 0.00002 0.00014 71 6 Cl 1S 0.69839 -0.70074 0.09345 0.07380 0.00000 72 2S 0.00890 -0.00893 0.00119 0.00095 -0.00004 73 2PX -0.00002 0.00002 -0.00001 0.00000 0.00001 74 2PY -0.00005 0.00005 0.00000 -0.00001 0.00004 75 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 76 3S -0.00366 0.00362 -0.00039 -0.00026 -0.00015 77 3PX 0.00006 -0.00005 0.00006 -0.00003 -0.00002 78 3PY 0.00016 -0.00018 0.00000 0.00002 -0.00013 79 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 80 4S 0.00336 -0.00322 0.00015 0.00000 0.00067 81 4PX -0.00024 0.00022 -0.00026 0.00016 -0.00032 82 4PY -0.00067 0.00075 0.00000 0.00005 -0.00040 83 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 84 5D 0 -0.00002 0.00002 -0.00001 0.00000 -0.00010 85 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 86 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 87 5D+2 -0.00003 0.00003 0.00001 -0.00001 -0.00010 88 5D-2 0.00003 -0.00003 0.00003 -0.00002 0.00014 89 7 Al 1S 0.00000 0.00000 0.00000 0.00000 0.70514 90 2S -0.00002 -0.00004 -0.00002 -0.00003 0.00774 91 2PX -0.00002 0.00001 0.00001 -0.00001 0.00000 92 2PY -0.00001 0.00001 0.00001 0.00000 0.00000 93 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 94 3S -0.00006 -0.00016 -0.00008 -0.00014 -0.00300 95 3PX -0.00007 0.00002 0.00025 -0.00024 0.00007 96 3PY -0.00025 0.00024 -0.00011 0.00002 -0.00010 97 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 98 4S -0.00083 0.00258 -0.00109 0.00210 0.00046 99 4PX -0.00100 0.00070 0.00107 -0.00042 0.00011 100 4PY -0.00099 0.00000 0.00028 -0.00066 -0.00017 101 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 102 5D 0 0.00002 -0.00003 0.00003 -0.00003 0.00025 103 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 104 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 105 5D+2 0.00002 0.00000 -0.00002 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0.00005 17 5D+2 0.00526 18 5D-2 0.00223 19 2 Cl 1S 1.99965 20 2S 1.99703 21 2PX 1.98990 22 2PY 1.99159 23 2PZ 1.99164 24 3S 1.40970 25 3PX 1.11355 26 3PY 1.26917 27 3PZ 1.25934 28 4S 0.52435 29 4PX 0.37123 30 4PY 0.61775 31 4PZ 0.63698 32 5D 0 0.00176 33 5D+1 0.00216 34 5D-1 0.00005 35 5D+2 0.00526 36 5D-2 0.00223 37 3 Br 1S 0.48297 38 2S 1.48984 39 3PX 0.97405 40 3PY 0.92546 41 3PZ 0.90887 42 4PX 0.84313 43 4PY 0.75966 44 4PZ 0.73998 45 4 Br 1S 0.48297 46 2S 1.48984 47 3PX 0.97405 48 3PY 0.92546 49 3PZ 0.90887 50 4PX 0.84313 51 4PY 0.75966 52 4PZ 0.73998 53 5 Cl 1S 1.99965 54 2S 1.99703 55 2PX 1.99129 56 2PY 1.99021 57 2PZ 1.99164 58 3S 1.40972 59 3PX 1.23959 60 3PY 1.14312 61 3PZ 1.25934 62 4S 0.52433 63 4PX 0.57169 64 4PY 0.41726 65 4PZ 0.63694 66 5D 0 0.00176 67 5D+1 0.00042 68 5D-1 0.00178 69 5D+2 0.00330 70 5D-2 0.00419 71 6 Cl 1S 1.99965 72 2S 1.99703 73 2PX 1.99129 74 2PY 1.99021 75 2PZ 1.99164 76 3S 1.40972 77 3PX 1.23959 78 3PY 1.14312 79 3PZ 1.25934 80 4S 0.52433 81 4PX 0.57169 82 4PY 0.41726 83 4PZ 0.63694 84 5D 0 0.00176 85 5D+1 0.00042 86 5D-1 0.00178 87 5D+2 0.00330 88 5D-2 0.00419 89 7 Al 1S 1.99970 90 2S 1.99563 91 2PX 1.98817 92 2PY 1.98772 93 2PZ 1.98723 94 3S 0.83022 95 3PX 0.48317 96 3PY 0.44864 97 3PZ 0.34420 98 4S -0.02762 99 4PX 0.04495 100 4PY 0.05280 101 4PZ 0.04676 102 5D 0 0.03802 103 5D+1 0.05577 104 5D-1 0.06489 105 5D+2 0.08539 106 5D-2 0.08380 107 8 Al 1S 1.99970 108 2S 1.99563 109 2PX 1.98817 110 2PY 1.98772 111 2PZ 1.98723 112 3S 0.83022 113 3PX 0.48317 114 3PY 0.44864 115 3PZ 0.34420 116 4S -0.02762 117 4PX 0.04495 118 4PY 0.05280 119 4PZ 0.04676 120 5D 0 0.03802 121 5D+1 0.05577 122 5D-1 0.06489 123 5D+2 0.08539 124 5D-2 0.08380 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.828178 -0.000001 -0.017840 -0.017840 -0.017326 0.000047 2 Cl -0.000001 16.828178 -0.017840 -0.017840 0.000047 -0.017326 3 Br -0.017840 -0.017840 6.815918 -0.047435 -0.017774 -0.017774 4 Br -0.017840 -0.017840 -0.047435 6.815918 -0.017774 -0.017774 5 Cl -0.017326 0.000047 -0.017774 -0.017774 16.827944 -0.000001 6 Cl 0.000047 -0.017326 -0.017774 -0.017774 -0.000001 16.827944 7 Al -0.004215 0.412330 0.213355 0.213355 -0.004219 0.412353 8 Al 0.412330 -0.004215 0.213355 0.213355 0.412353 -0.004219 7 8 1 Cl -0.004215 0.412330 2 Cl 0.412330 -0.004215 3 Br 0.213355 0.213355 4 Br 0.213355 0.213355 5 Cl -0.004219 0.412353 6 Cl 0.412353 -0.004219 7 Al 11.303369 -0.036875 8 Al -0.036875 11.303369 Mulliken charges: 1 1 Cl -0.183334 2 Cl -0.183334 3 Br -0.123964 4 Br -0.123964 5 Cl -0.183249 6 Cl -0.183249 7 Al 0.490547 8 Al 0.490547 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.183334 2 Cl -0.183334 3 Br -0.123964 4 Br -0.123964 5 Cl -0.183249 6 Cl -0.183249 7 Al 0.490547 8 Al 0.490547 Electronic spatial extent (au): = 3339.4254 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= -114.6476 YY= -115.2312 ZZ= -104.1870 XY= 0.7163 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2923 YY= -3.8760 ZZ= 7.1683 XY= 0.7163 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= -1741.0468 YYYY= -2455.3142 ZZZZ= -708.2518 XXXY= 433.6875 XXXZ= 0.0000 YYYX= 413.1496 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -686.0365 XXZZ= -397.8001 YYZZ= -500.0707 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 121.2225 N-N= 7.499931210847D+02 E-N=-7.084661813594D+03 KE= 2.329846690575D+03 Symmetry AG KE= 1.051352885989D+03 Symmetry BG KE= 1.134939812254D+02 Symmetry AU KE= 1.130111751512D+02 Symmetry BU KE= 1.051988648210D+03 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -101.537367 137.060220 2 (BU)--O -101.537363 137.060827 3 (AG)--O -101.537310 137.060764 4 (BU)--O -101.537307 137.061174 5 (AG)--O -56.159054 79.223570 6 (BU)--O -56.159049 79.224092 7 (AG)--O -9.471147 21.703438 8 (BU)--O -9.471131 21.705742 9 (AG)--O -9.471077 21.707202 10 (BU)--O -9.471071 21.707601 11 (BU)--O -7.230787 20.534603 12 (AG)--O -7.230784 20.534985 13 (BU)--O -7.230730 20.535789 14 (AG)--O -7.230728 20.536086 15 (BG)--O -7.226078 20.545383 16 (AU)--O -7.226073 20.546241 17 (BG)--O -7.226019 20.547324 18 (AU)--O -7.226014 20.548058 19 (BU)--O -7.225890 20.543055 20 (AG)--O -7.225875 20.545939 21 (BU)--O -7.225833 20.544558 22 (AG)--O -7.225821 20.546230 23 (AG)--O -4.248144 10.837575 24 (BU)--O -4.248140 10.838489 25 (AU)--O -2.802249 9.814952 26 (BG)--O -2.802248 9.815649 27 (BU)--O -2.801418 9.807233 28 (AG)--O -2.801416 9.807342 29 (AG)--O -2.799248 9.803331 30 (BU)--O -2.799239 9.804499 31 (AG)--O -0.854446 1.558318 32 (BU)--O -0.842016 2.989387 33 (BU)--O -0.831468 3.117439 34 (AG)--O -0.831343 3.119124 35 (AG)--O -0.830270 1.917301 36 (AU)--O -0.823593 0.484356 37 (BU)--O -0.493985 1.509030 38 (AG)--O -0.484487 1.326289 39 (BG)--O -0.430604 0.845121 40 (AG)--O -0.425768 1.626275 41 (BU)--O -0.418117 1.816002 42 (AG)--O -0.405588 2.324970 43 (BU)--O -0.403196 1.619906 44 (AU)--O -0.380470 1.065171 45 (BG)--O -0.370608 1.103936 46 (BU)--O -0.369171 1.419063 47 (AG)--O -0.358354 2.103436 48 (AU)--O -0.356616 1.788290 49 (BU)--O -0.354718 2.080016 50 (AU)--O -0.349420 2.258521 51 (BG)--O -0.346917 2.050485 52 (AG)--O -0.342384 2.334050 53 (BG)--O -0.337893 1.839093 54 (BU)--O -0.334998 2.075820 55 (AG)--V -0.068665 1.796170 56 (BU)--V -0.062443 2.029421 57 (AU)--V -0.030212 1.267180 58 (BU)--V 0.014736 1.223529 59 (AG)--V 0.016760 1.195275 60 (BG)--V 0.027579 1.406892 61 (BU)--V 0.029219 1.019962 62 (AG)--V 0.047078 1.171145 63 (AG)--V 0.089429 1.056863 64 (BG)--V 0.119731 0.917473 65 (BU)--V 0.135338 1.420369 66 (AU)--V 0.149488 1.063064 67 (BU)--V 0.162498 1.587605 68 (AG)--V 0.179321 1.405251 69 (AG)--V 0.181874 1.570532 70 (BU)--V 0.214304 1.032320 71 (AG)--V 0.320248 1.371555 72 (AG)--V 0.328384 1.617271 73 (BU)--V 0.329726 1.722206 74 (AG)--V 0.338025 1.750253 75 (BG)--V 0.340338 1.717903 76 (BU)--V 0.341167 1.699406 77 (AU)--V 0.347820 1.665306 78 (BU)--V 0.412367 1.499415 79 (BG)--V 0.432014 1.395611 80 (AU)--V 0.434241 1.593110 81 (BG)--V 0.435765 1.823523 82 (AG)--V 0.450849 1.562870 83 (AU)--V 0.455109 2.429873 84 (BU)--V 0.461301 2.317902 85 (AG)--V 0.484700 2.624772 86 (AG)--V 0.501218 2.452588 87 (AU)--V 0.506850 1.998486 88 (BU)--V 0.539327 1.920265 89 (BG)--V 0.551375 2.524827 90 (BG)--V 0.559901 1.819780 91 (BU)--V 0.572997 2.114972 92 (BU)--V 0.597048 2.680399 93 (AG)--V 0.605956 2.532847 94 (AG)--V 0.610765 2.891670 95 (BU)--V 0.619008 3.329559 96 (BG)--V 0.625700 1.476672 97 (AU)--V 0.628904 1.895374 98 (BU)--V 0.640053 2.656054 99 (BU)--V 0.674346 2.084041 100 (AG)--V 0.681215 2.773580 101 (AG)--V 0.684244 3.131971 102 (BU)--V 0.795691 2.267835 103 (AU)--V 0.849463 2.625240 104 (BU)--V 0.850028 2.628212 105 (BG)--V 0.850794 2.622906 106 (AG)--V 0.852197 2.628872 107 (BG)--V 0.853031 2.627896 108 (AU)--V 0.854043 2.627607 109 (AG)--V 0.855612 2.634164 110 (BU)--V 0.865347 2.635082 111 (BU)--V 0.893328 2.728875 112 (AG)--V 0.902721 2.790238 113 (AU)--V 0.917174 2.675252 114 (BG)--V 0.926771 2.686244 115 (AU)--V 0.949624 2.646643 116 (BG)--V 0.953808 2.639052 117 (AG)--V 0.989913 2.754085 118 (BU)--V 1.019900 2.723071 119 (AG)--V 1.204648 3.084751 120 (BU)--V 1.212576 3.096401 121 (AG)--V 1.271743 3.219631 122 (BU)--V 1.277011 3.210110 123 (AU)--V 19.056036 4.371968 124 (AG)--V 19.813417 4.448644 Total kinetic energy from orbitals= 2.329846690575D+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: Title Card Required Storage needed: 46708 in NPA, 61958 in NBO ( 917503600 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.78228 2 Cl 1 S Cor( 2S) 1.99977 -9.86990 3 Cl 1 S Val( 3S) 1.88503 -1.10051 4 Cl 1 S Ryd( 4S) 0.00043 0.65673 5 Cl 1 px Cor( 2p) 1.99994 -7.22650 6 Cl 1 px Val( 3p) 1.74195 -0.37698 7 Cl 1 px Ryd( 4p) 0.00135 0.49345 8 Cl 1 py Cor( 2p) 1.99998 -7.22205 9 Cl 1 py Val( 3p) 1.92835 -0.34164 10 Cl 1 py Ryd( 4p) 0.00040 0.55295 11 Cl 1 pz Cor( 2p) 1.99999 -7.22224 12 Cl 1 pz Val( 3p) 1.92216 -0.34247 13 Cl 1 pz Ryd( 4p) 0.00044 0.50599 14 Cl 1 dxy Ryd( 3d) 0.00171 0.87472 15 Cl 1 dxz Ryd( 3d) 0.00163 0.86712 16 Cl 1 dyz Ryd( 3d) 0.00003 0.85096 17 Cl 1 dx2y2 Ryd( 3d) 0.00371 0.96620 18 Cl 1 dz2 Ryd( 3d) 0.00121 0.89005 19 Cl 2 S Cor( 1S) 2.00000 -100.78228 20 Cl 2 S Cor( 2S) 1.99977 -9.86990 21 Cl 2 S Val( 3S) 1.88503 -1.10051 22 Cl 2 S Ryd( 4S) 0.00043 0.65673 23 Cl 2 px Cor( 2p) 1.99994 -7.22650 24 Cl 2 px Val( 3p) 1.74195 -0.37698 25 Cl 2 px Ryd( 4p) 0.00135 0.49345 26 Cl 2 py Cor( 2p) 1.99998 -7.22205 27 Cl 2 py Val( 3p) 1.92835 -0.34164 28 Cl 2 py Ryd( 4p) 0.00040 0.55295 29 Cl 2 pz Cor( 2p) 1.99999 -7.22224 30 Cl 2 pz Val( 3p) 1.92216 -0.34247 31 Cl 2 pz Ryd( 4p) 0.00044 0.50599 32 Cl 2 dxy Ryd( 3d) 0.00171 0.87472 33 Cl 2 dxz Ryd( 3d) 0.00163 0.86712 34 Cl 2 dyz Ryd( 3d) 0.00003 0.85096 35 Cl 2 dx2y2 Ryd( 3d) 0.00371 0.96620 36 Cl 2 dz2 Ryd( 3d) 0.00121 0.89005 37 Br 3 S Val( 4S) 1.86911 -0.75353 38 Br 3 S Ryd( 5S) 0.00016 19.06355 39 Br 3 px Val( 4p) 1.87690 -0.35929 40 Br 3 px Ryd( 5p) 0.00013 0.58267 41 Br 3 py Val( 4p) 1.78491 -0.36420 42 Br 3 py Ryd( 5p) 0.00011 0.62453 43 Br 3 pz Val( 4p) 1.79474 -0.37435 44 Br 3 pz Ryd( 5p) 0.00024 0.60000 45 Br 4 S Val( 4S) 1.86911 -0.75353 46 Br 4 S Ryd( 5S) 0.00016 19.06355 47 Br 4 px Val( 4p) 1.87690 -0.35929 48 Br 4 px Ryd( 5p) 0.00013 0.58267 49 Br 4 py Val( 4p) 1.78491 -0.36420 50 Br 4 py Ryd( 5p) 0.00011 0.62453 51 Br 4 pz Val( 4p) 1.79474 -0.37435 52 Br 4 pz Ryd( 5p) 0.00024 0.60000 53 Cl 5 S Cor( 1S) 2.00000 -100.78218 54 Cl 5 S Cor( 2S) 1.99977 -9.87011 55 Cl 5 S Val( 3S) 1.88502 -1.10055 56 Cl 5 S Ryd( 4S) 0.00043 0.65654 57 Cl 5 px Cor( 2p) 1.99997 -7.22295 58 Cl 5 px Val( 3p) 1.89358 -0.34902 59 Cl 5 px Ryd( 4p) 0.00063 0.53129 60 Cl 5 py Cor( 2p) 1.99995 -7.22570 61 Cl 5 py Val( 3p) 1.77667 -0.36968 62 Cl 5 py Ryd( 4p) 0.00112 0.51508 63 Cl 5 pz Cor( 2p) 1.99999 -7.22230 64 Cl 5 pz Val( 3p) 1.92213 -0.34251 65 Cl 5 pz Ryd( 4p) 0.00044 0.50600 66 Cl 5 dxy Ryd( 3d) 0.00302 0.93638 67 Cl 5 dxz Ryd( 3d) 0.00033 0.85466 68 Cl 5 dyz Ryd( 3d) 0.00133 0.86333 69 Cl 5 dx2y2 Ryd( 3d) 0.00240 0.90445 70 Cl 5 dz2 Ryd( 3d) 0.00121 0.89000 71 Cl 6 S Cor( 1S) 2.00000 -100.78218 72 Cl 6 S Cor( 2S) 1.99977 -9.87011 73 Cl 6 S Val( 3S) 1.88502 -1.10055 74 Cl 6 S Ryd( 4S) 0.00043 0.65654 75 Cl 6 px Cor( 2p) 1.99997 -7.22295 76 Cl 6 px Val( 3p) 1.89358 -0.34902 77 Cl 6 px Ryd( 4p) 0.00063 0.53129 78 Cl 6 py Cor( 2p) 1.99995 -7.22570 79 Cl 6 py Val( 3p) 1.77667 -0.36968 80 Cl 6 py Ryd( 4p) 0.00112 0.51508 81 Cl 6 pz Cor( 2p) 1.99999 -7.22230 82 Cl 6 pz Val( 3p) 1.92213 -0.34251 83 Cl 6 pz Ryd( 4p) 0.00044 0.50600 84 Cl 6 dxy Ryd( 3d) 0.00302 0.93638 85 Cl 6 dxz Ryd( 3d) 0.00033 0.85466 86 Cl 6 dyz Ryd( 3d) 0.00133 0.86333 87 Cl 6 dx2y2 Ryd( 3d) 0.00240 0.90445 88 Cl 6 dz2 Ryd( 3d) 0.00121 0.89000 89 Al 7 S Cor( 1S) 2.00000 -55.58461 90 Al 7 S Cor( 2S) 1.99963 -4.78832 91 Al 7 S Val( 3S) 0.63824 -0.23636 92 Al 7 S Ryd( 4S) 0.00157 0.19022 93 Al 7 px Cor( 2p) 1.99996 -2.79625 94 Al 7 px Val( 3p) 0.33124 -0.03824 95 Al 7 px Ryd( 4p) 0.00691 0.18914 96 Al 7 py Cor( 2p) 1.99995 -2.79763 97 Al 7 py Val( 3p) 0.33086 -0.04190 98 Al 7 py Ryd( 4p) 0.00577 0.20559 99 Al 7 pz Cor( 2p) 1.99994 -2.80050 100 Al 7 pz Val( 3p) 0.32321 -0.05252 101 Al 7 pz Ryd( 4p) 0.00532 0.18552 102 Al 7 dxy Ryd( 3d) 0.01470 0.55122 103 Al 7 dxz Ryd( 3d) 0.01024 0.48004 104 Al 7 dyz Ryd( 3d) 0.01117 0.51565 105 Al 7 dx2y2 Ryd( 3d) 0.01368 0.62111 106 Al 7 dz2 Ryd( 3d) 0.00524 0.51755 107 Al 8 S Cor( 1S) 2.00000 -55.58461 108 Al 8 S Cor( 2S) 1.99963 -4.78832 109 Al 8 S Val( 3S) 0.63824 -0.23636 110 Al 8 S Ryd( 4S) 0.00157 0.19022 111 Al 8 px Cor( 2p) 1.99996 -2.79625 112 Al 8 px Val( 3p) 0.33124 -0.03824 113 Al 8 px Ryd( 4p) 0.00691 0.18914 114 Al 8 py Cor( 2p) 1.99995 -2.79763 115 Al 8 py Val( 3p) 0.33086 -0.04190 116 Al 8 py Ryd( 4p) 0.00577 0.20559 117 Al 8 pz Cor( 2p) 1.99994 -2.80050 118 Al 8 pz Val( 3p) 0.32321 -0.05252 119 Al 8 pz Ryd( 4p) 0.00532 0.18552 120 Al 8 dxy Ryd( 3d) 0.01470 0.55122 121 Al 8 dxz Ryd( 3d) 0.01024 0.48004 122 Al 8 dyz Ryd( 3d) 0.01117 0.51565 123 Al 8 dx2y2 Ryd( 3d) 0.01368 0.62111 124 Al 8 dz2 Ryd( 3d) 0.00524 0.51755 [ 56 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 -0.48810 9.99968 7.47750 0.01092 17.48810 Cl 2 -0.48810 9.99968 7.47750 0.01092 17.48810 Br 3 -0.32629 28.00000 7.32566 0.00063 35.32629 Br 4 -0.32629 28.00000 7.32566 0.00063 35.32629 Cl 5 -0.48800 9.99968 7.47740 0.01092 17.48800 Cl 6 -0.48800 9.99968 7.47740 0.01092 17.48800 Al 7 1.30239 9.99947 1.62354 0.07460 11.69761 Al 8 1.30239 9.99947 1.62354 0.07460 11.69761 ======================================================================= * 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 ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.89)3p( 5.59)3d( 0.01) Cl 2 [core]3S( 1.89)3p( 5.59)3d( 0.01) Br 3 [core]4S( 1.87)4p( 5.46) Br 4 [core]4S( 1.87)4p( 5.46) Cl 5 [core]3S( 1.89)3p( 5.59)3d( 0.01) Cl 6 [core]3S( 1.89)3p( 5.59)3d( 0.01) Al 7 [core]3S( 0.64)3p( 0.99)3d( 0.06)4p( 0.02) Al 8 [core]3S( 0.64)3p( 0.99)3d( 0.06)4p( 0.02) 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) 1.90 162.95528 1.04472 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 46.95763 ( 97.828% of 48) ================== ============================ Total Lewis 162.95528 ( 99.363% of 164) ----------------------------------------------------- Valence non-Lewis 0.86390 ( 0.527% of 164) Rydberg non-Lewis 0.18082 ( 0.110% of 164) ================== ============================ Total non-Lewis 1.04472 ( 0.637% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97622) BD ( 1)Cl 1 -Al 8 ( 82.79%) 0.9099*Cl 1 s( 29.20%)p 2.41( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 -0.5404 -0.0071 0.0000 0.8380 -0.0255 0.0000 0.0481 -0.0042 0.0000 0.0000 0.0000 -0.0056 0.0000 0.0000 -0.0448 0.0256 ( 17.21%) 0.4148*Al 8 s( 30.44%)p 2.20( 66.94%)d 0.09( 2.63%) 0.0000 0.0000 -0.5514 0.0176 0.0000 -0.8162 -0.0480 0.0000 -0.0288 -0.0031 0.0000 0.0000 0.0000 -0.0323 0.0000 0.0000 -0.1427 0.0697 2. (1.97622) BD ( 1)Cl 2 -Al 7 ( 82.79%) 0.9099*Cl 2 s( 29.20%)p 2.41( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5404 0.0071 0.0000 0.8380 -0.0255 0.0000 0.0481 -0.0042 0.0000 0.0000 0.0000 0.0056 0.0000 0.0000 0.0448 -0.0256 ( 17.21%) 0.4148*Al 7 s( 30.44%)p 2.20( 66.94%)d 0.09( 2.63%) 0.0000 0.0000 0.5514 -0.0176 0.0000 -0.8162 -0.0480 0.0000 -0.0288 -0.0031 0.0000 0.0000 0.0000 0.0323 0.0000 0.0000 0.1427 -0.0697 3. (1.96182) BD ( 1)Br 3 -Al 7 ( 85.60%) 0.9252*Br 3 s( 18.74%)p 4.34( 81.26%) 0.4329 -0.0028 -0.3908 0.0010 0.5893 -0.0014 -0.5591 -0.0057 ( 14.40%) 0.3794*Al 7 s( 19.56%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 -0.0007 0.4416 0.0251 -0.0001 0.3004 0.0059 0.0002 -0.4522 -0.0089 0.0002 0.6907 0.0416 -0.0763 0.0806 -0.1215 -0.0321 0.0515 4. (1.96182) BD ( 1)Br 3 -Al 8 ( 85.60%) 0.9252*Br 3 s( 18.74%)p 4.34( 81.26%) -0.4329 0.0028 -0.3908 0.0010 0.5893 -0.0014 0.5591 0.0057 ( 14.40%) 0.3794*Al 8 s( 19.56%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 0.0007 -0.4416 -0.0251 -0.0001 0.3004 0.0059 0.0002 -0.4522 -0.0089 -0.0002 -0.6907 -0.0416 0.0763 0.0806 -0.1215 0.0321 -0.0515 5. (1.96182) BD ( 1)Br 4 -Al 7 ( 85.60%) 0.9252*Br 4 s( 18.74%)p 4.34( 81.26%) 0.4329 -0.0028 -0.3908 0.0010 0.5893 -0.0014 0.5591 0.0057 ( 14.40%) 0.3794*Al 7 s( 19.56%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 -0.0007 0.4416 0.0251 -0.0001 0.3004 0.0059 0.0002 -0.4522 -0.0089 -0.0002 -0.6907 -0.0416 -0.0763 -0.0806 0.1215 -0.0321 0.0515 6. (1.96182) BD ( 1)Br 4 -Al 8 ( 85.60%) 0.9252*Br 4 s( 18.74%)p 4.34( 81.26%) -0.4329 0.0028 -0.3908 0.0010 0.5893 -0.0014 -0.5591 -0.0057 ( 14.40%) 0.3794*Al 8 s( 19.56%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 0.0007 -0.4416 -0.0251 -0.0001 0.3004 0.0059 0.0002 -0.4522 -0.0089 0.0002 0.6907 0.0416 0.0763 -0.0806 0.1215 0.0321 -0.0515 7. (1.97622) BD ( 1)Cl 5 -Al 8 ( 82.79%) 0.9099*Cl 5 s( 29.20%)p 2.42( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5404 0.0071 0.0000 0.3685 -0.0138 0.0000 0.7542 -0.0219 0.0000 0.0000 0.0000 0.0359 0.0000 0.0000 -0.0274 -0.0256 ( 17.21%) 0.4149*Al 8 s( 30.45%)p 2.20( 66.93%)d 0.09( 2.63%) 0.0000 0.0000 0.5515 -0.0176 0.0000 -0.3428 -0.0214 0.0000 -0.7412 -0.0430 0.0000 0.0000 0.0000 0.1245 0.0000 0.0000 -0.0768 -0.0697 8. (1.97622) BD ( 1)Cl 6 -Al 7 ( 82.79%) 0.9099*Cl 6 s( 29.20%)p 2.42( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 -0.5404 -0.0071 0.0000 0.3685 -0.0138 0.0000 0.7542 -0.0219 0.0000 0.0000 0.0000 -0.0359 0.0000 0.0000 0.0274 0.0256 ( 17.21%) 0.4149*Al 7 s( 30.45%)p 2.20( 66.93%)d 0.09( 2.63%) 0.0000 0.0000 -0.5515 0.0176 0.0000 -0.3428 -0.0214 0.0000 -0.7412 -0.0430 0.0000 0.0000 0.0000 -0.1245 0.0000 0.0000 0.0768 0.0697 9. (2.00000) CR ( 1)Cl 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. (1.99977) CR ( 2)Cl 1 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99994) CR ( 3)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99998) CR ( 4)Cl 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. (1.99999) CR ( 5)Cl 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)Cl 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99977) CR ( 2)Cl 2 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99994) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99998) CR ( 4)Cl 2 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. (1.99999) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 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. (1.99977) 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 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99999) 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 0.0000 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99999) 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)Al 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. (1.99962) CR ( 2)Al 7 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0007 0.0000 0.0000 0.0004 0.0000 0.0000 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 31. (1.99996) CR ( 3)Al 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)Al 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 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. (1.99993) CR ( 5)Al 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 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (2.00000) CR ( 1)Al 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. (1.99962) CR ( 2)Al 8 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0007 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0007 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 36. (1.99996) CR ( 3)Al 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)Al 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 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. (1.99993) CR ( 5)Al 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 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (1.98280) LP ( 1)Cl 1 s( 70.65%)p 0.42( 29.33%)d 0.00( 0.02%) 0.0000 -0.0004 0.8405 -0.0040 0.0002 0.5366 -0.0095 0.0000 0.0724 -0.0008 0.0000 0.0000 0.0000 -0.0026 0.0000 0.0000 -0.0126 0.0075 40. (1.93053) LP ( 2)Cl 1 s( 0.12%)p99.99( 99.80%)d 0.65( 0.08%) 0.0000 0.0000 0.0350 0.0005 0.0000 0.0797 0.0011 0.0000 -0.9957 -0.0109 0.0000 0.0000 0.0000 0.0281 0.0000 0.0000 -0.0031 0.0003 41. (1.92402) LP ( 3)Cl 1 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 -0.0284 -0.0021 0.0000 0.0000 42. (1.98280) LP ( 1)Cl 2 s( 70.65%)p 0.42( 29.33%)d 0.00( 0.02%) 0.0000 -0.0004 0.8405 -0.0040 -0.0002 -0.5366 0.0095 0.0000 -0.0724 0.0008 0.0000 0.0000 0.0000 -0.0026 0.0000 0.0000 -0.0126 0.0075 43. (1.93053) LP ( 2)Cl 2 s( 0.12%)p99.99( 99.80%)d 0.65( 0.08%) 0.0000 0.0000 0.0350 0.0005 0.0000 -0.0797 -0.0011 0.0000 0.9957 0.0109 0.0000 0.0000 0.0000 0.0281 0.0000 0.0000 -0.0031 0.0003 44. (1.92402) LP ( 3)Cl 2 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 0.0284 0.0021 0.0000 0.0000 45. (1.97898) LP ( 1)Br 3 s( 62.52%)p 0.60( 37.48%) 0.7907 0.0033 0.0000 0.0000 0.0000 0.0000 0.6122 -0.0008 46. (1.94912) LP ( 2)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.8334 -0.0015 0.5527 -0.0010 0.0000 0.0000 47. (1.97898) LP ( 1)Br 4 s( 62.52%)p 0.60( 37.48%) 0.7907 0.0033 0.0000 0.0000 0.0000 0.0000 -0.6122 0.0008 48. (1.94912) LP ( 2)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.8334 -0.0015 0.5527 -0.0010 0.0000 0.0000 49. (1.98280) LP ( 1)Cl 5 s( 70.65%)p 0.42( 29.33%)d 0.00( 0.02%) 0.0000 -0.0004 0.8405 -0.0040 -0.0001 -0.2748 0.0044 -0.0002 -0.4665 0.0085 0.0000 0.0000 0.0000 -0.0108 0.0000 0.0000 0.0070 0.0075 50. (1.93050) LP ( 2)Cl 5 s( 0.13%)p99.99( 99.79%)d 0.64( 0.08%) 0.0000 0.0000 0.0354 0.0005 0.0000 0.8873 0.0096 0.0000 -0.4589 -0.0052 0.0000 0.0000 0.0000 0.0174 0.0000 0.0000 0.0222 0.0003 51. (1.92399) 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 0.0129 0.0254 0.0000 0.0000 52. (1.98280) LP ( 1)Cl 6 s( 70.65%)p 0.42( 29.33%)d 0.00( 0.02%) 0.0000 -0.0004 0.8405 -0.0040 0.0001 0.2748 -0.0044 0.0002 0.4665 -0.0085 0.0000 0.0000 0.0000 -0.0108 0.0000 0.0000 0.0070 0.0075 53. (1.93050) LP ( 2)Cl 6 s( 0.13%)p99.99( 99.79%)d 0.64( 0.08%) 0.0000 0.0000 0.0354 0.0005 0.0000 -0.8873 -0.0096 0.0000 0.4589 0.0052 0.0000 0.0000 0.0000 0.0174 0.0000 0.0000 0.0222 0.0003 54. (1.92399) 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 -0.0129 -0.0254 0.0000 0.0000 55. (0.00044) RY*( 1)Cl 1 s( 68.03%)p 0.33( 22.40%)d 0.14( 9.56%) 0.0000 0.0000 -0.0015 0.8248 0.0000 0.0074 -0.4642 0.0000 -0.0054 0.0921 0.0000 0.0000 0.0000 -0.1397 0.0000 0.0000 0.2739 -0.0331 56. (0.00015) RY*( 2)Cl 1 s( 1.03%)p66.83( 69.03%)d28.99( 29.94%) 0.0000 0.0000 -0.0016 0.1016 0.0000 0.0084 0.2642 0.0000 -0.0058 -0.7876 0.0000 0.0000 0.0000 -0.5303 0.0000 0.0000 0.1334 -0.0182 57. (0.00015) RY*( 3)Cl 1 s( 0.00%)p 1.00( 89.83%)d 0.11( 10.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0187 0.9476 0.0000 -0.2538 0.1930 0.0000 0.0000 58. (0.00012) RY*( 4)Cl 1 s( 0.10%)p99.99( 42.74%)d99.99( 57.16%) 0.0000 0.0000 0.0001 0.0312 0.0000 -0.0040 -0.2849 0.0000 0.0266 -0.5878 0.0000 0.0000 0.0000 0.7366 0.0000 0.0000 -0.0233 -0.1688 59. (0.00009) RY*( 5)Cl 1 s( 0.00%)p 1.00( 8.99%)d10.13( 91.01%) 60. (0.00005) RY*( 6)Cl 1 s( 2.05%)p17.97( 36.88%)d29.76( 61.07%) 61. (0.00001) RY*( 7)Cl 1 s( 0.00%)p 1.00( 1.26%)d78.34( 98.74%) 62. (0.00001) RY*( 8)Cl 1 s( 27.14%)p 0.85( 22.98%)d 1.84( 49.88%) 63. (0.00001) RY*( 9)Cl 1 s( 1.67%)p 3.78( 6.31%)d55.13( 92.02%) 64. (0.00044) RY*( 1)Cl 2 s( 68.03%)p 0.33( 22.40%)d 0.14( 9.56%) 0.0000 0.0000 -0.0015 0.8248 0.0000 -0.0074 0.4642 0.0000 0.0054 -0.0921 0.0000 0.0000 0.0000 -0.1397 0.0000 0.0000 0.2739 -0.0331 65. (0.00015) RY*( 2)Cl 2 s( 1.03%)p66.83( 69.03%)d28.99( 29.94%) 0.0000 0.0000 -0.0016 0.1016 0.0000 -0.0084 -0.2642 0.0000 0.0058 0.7876 0.0000 0.0000 0.0000 -0.5303 0.0000 0.0000 0.1334 -0.0182 66. (0.00015) RY*( 3)Cl 2 s( 0.00%)p 1.00( 89.83%)d 0.11( 10.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0187 0.9476 0.0000 0.2538 -0.1930 0.0000 0.0000 67. (0.00012) RY*( 4)Cl 2 s( 0.10%)p99.99( 42.74%)d99.99( 57.16%) 0.0000 0.0000 0.0001 0.0312 0.0000 0.0040 0.2849 0.0000 -0.0266 0.5878 0.0000 0.0000 0.0000 0.7366 0.0000 0.0000 -0.0233 -0.1688 68. (0.00009) RY*( 5)Cl 2 s( 0.00%)p 1.00( 8.99%)d10.13( 91.01%) 69. (0.00005) RY*( 6)Cl 2 s( 2.05%)p17.97( 36.88%)d29.76( 61.07%) 70. (0.00001) RY*( 7)Cl 2 s( 0.00%)p 1.00( 1.26%)d78.34( 98.74%) 71. (0.00001) RY*( 8)Cl 2 s( 27.14%)p 0.85( 22.98%)d 1.84( 49.88%) 72. (0.00001) RY*( 9)Cl 2 s( 1.67%)p 3.78( 6.31%)d55.13( 92.02%) 73. (0.00026) RY*( 1)Br 3 s( 35.89%)p 1.79( 64.11%) -0.0046 0.5990 0.0000 0.0000 0.0000 0.0000 0.0016 -0.8007 74. (0.00013) RY*( 2)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0015 0.8335 0.0010 0.5526 0.0000 0.0000 75. (0.00008) RY*( 3)Br 3 s( 0.00%)p 1.00(100.00%) 76. (0.00000) RY*( 4)Br 3 s( 64.11%)p 0.56( 35.89%) 77. (0.00026) RY*( 1)Br 4 s( 35.89%)p 1.79( 64.11%) -0.0046 0.5990 0.0000 0.0000 0.0000 0.0000 -0.0016 0.8007 78. (0.00013) RY*( 2)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0015 0.8335 0.0010 0.5526 0.0000 0.0000 79. (0.00008) RY*( 3)Br 4 s( 0.00%)p 1.00(100.00%) 80. (0.00000) RY*( 4)Br 4 s( 64.11%)p 0.56( 35.89%) 81. (0.00044) RY*( 1)Cl 5 s( 68.05%)p 0.33( 22.35%)d 0.14( 9.60%) 0.0000 0.0000 -0.0015 0.8249 0.0000 0.0021 0.0956 0.0000 -0.0089 0.4628 0.0000 0.0000 0.0000 0.0969 0.0000 0.0000 -0.2925 -0.0331 82. (0.00015) RY*( 2)Cl 5 s( 1.02%)p68.25( 69.45%)d29.02( 29.53%) 0.0000 0.0000 -0.0016 0.1009 0.0000 0.0021 0.6267 0.0000 -0.0099 -0.5492 0.0000 0.0000 0.0000 -0.2748 0.0000 0.0000 -0.4684 -0.0186 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 -0.0794 0.3099 0.0000 0.0000 84. (0.00012) RY*( 4)Cl 5 s( 0.10%)p99.99( 42.32%)d99.99( 57.57%) 0.0000 0.0000 0.0001 0.0320 0.0000 -0.0230 0.6490 0.0000 0.0140 0.0367 0.0000 0.0000 0.0000 0.5006 0.0000 0.0000 0.5447 -0.1687 85. (0.00009) RY*( 5)Cl 5 s( 0.00%)p 1.00( 9.05%)d10.04( 90.95%) 86. (0.00005) RY*( 6)Cl 5 s( 2.05%)p18.02( 36.87%)d29.85( 61.08%) 87. (0.00002) RY*( 7)Cl 5 s( 25.08%)p 1.14( 28.59%)d 1.85( 46.33%) 88. (0.00001) RY*( 8)Cl 5 s( 0.00%)p 1.00( 1.26%)d78.29( 98.74%) 89. (0.00000) RY*( 9)Cl 5 s( 3.72%)p 0.21( 0.77%)d25.67( 95.51%) 90. (0.00044) RY*( 1)Cl 6 s( 68.05%)p 0.33( 22.35%)d 0.14( 9.60%) 0.0000 0.0000 -0.0015 0.8249 0.0000 -0.0021 -0.0956 0.0000 0.0089 -0.4628 0.0000 0.0000 0.0000 0.0969 0.0000 0.0000 -0.2925 -0.0331 91. (0.00015) RY*( 2)Cl 6 s( 1.02%)p68.25( 69.45%)d29.02( 29.53%) 0.0000 0.0000 -0.0016 0.1009 0.0000 -0.0021 -0.6267 0.0000 0.0099 0.5492 0.0000 0.0000 0.0000 -0.2748 0.0000 0.0000 -0.4684 -0.0186 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 0.0794 -0.3099 0.0000 0.0000 93. (0.00012) RY*( 4)Cl 6 s( 0.10%)p99.99( 42.32%)d99.99( 57.57%) 0.0000 0.0000 0.0001 0.0320 0.0000 0.0230 -0.6490 0.0000 -0.0140 -0.0367 0.0000 0.0000 0.0000 0.5006 0.0000 0.0000 0.5447 -0.1687 94. (0.00009) RY*( 5)Cl 6 s( 0.00%)p 1.00( 9.05%)d10.04( 90.95%) 95. (0.00005) RY*( 6)Cl 6 s( 2.05%)p18.02( 36.87%)d29.85( 61.08%) 96. (0.00002) RY*( 7)Cl 6 s( 25.08%)p 1.14( 28.59%)d 1.85( 46.33%) 97. (0.00001) RY*( 8)Cl 6 s( 0.00%)p 1.00( 1.26%)d78.29( 98.74%) 98. (0.00000) RY*( 9)Cl 6 s( 3.72%)p 0.21( 0.77%)d25.67( 95.51%) 99. (0.02350) RY*( 1)Al 7 s( 0.35%)p42.31( 14.92%)d99.99( 84.72%) 0.0000 0.0000 0.0347 0.0482 0.0000 -0.1099 0.1836 0.0000 0.1652 -0.2760 0.0000 0.0000 0.0000 -0.7999 0.0000 0.0000 -0.3367 0.3065 100. (0.02118) RY*( 2)Al 7 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 -0.4956 0.7468 0.0000 0.0000 101. (0.01920) RY*( 3)Al 7 s( 0.00%)p 1.00( 32.28%)d 2.10( 67.72%) 0.0000 0.0000 0.0001 0.0003 0.0000 0.1442 -0.4506 0.0000 0.0959 -0.2997 0.0000 0.0000 0.0000 -0.3192 0.0000 0.0000 0.7585 0.0002 102. (0.00952) RY*( 4)Al 7 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 0.0001 0.0000 0.8332 0.5530 0.0000 0.0000 103. (0.00410) RY*( 5)Al 7 s( 2.01%)p29.52( 59.20%)d19.34( 38.80%) 0.0000 0.0000 0.0116 0.1411 0.0000 0.0204 0.7681 0.0000 0.0294 0.0270 0.0000 0.0000 0.0000 0.1030 0.0000 0.0000 0.5026 0.3532 104. (0.00410) RY*( 6)Al 7 s( 3.12%)p16.93( 52.85%)d14.11( 44.03%) 0.0000 0.0000 0.0145 0.1761 0.0000 -0.0313 -0.1588 0.0000 -0.0010 -0.7087 0.0000 0.0000 0.0000 0.4650 0.0000 0.0000 -0.1728 0.4408 105. (0.00324) RY*( 7)Al 7 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 -0.2172 0.3272 0.0000 0.0000 106. (0.00204) RY*( 8)Al 7 s( 1.18%)p39.77( 47.02%)d43.81( 51.80%) 0.0000 0.0000 0.0109 0.1082 0.0000 -0.0367 -0.3777 0.0000 0.0553 0.5685 0.0000 0.0000 0.0000 0.0139 0.0000 0.0000 0.0058 0.7195 107. (0.00101) RY*( 9)Al 7 s( 93.33%)p 0.01( 0.89%)d 0.06( 5.78%) 0.0000 0.0000 -0.0102 0.9660 0.0000 -0.0119 -0.0508 0.0000 0.0179 0.0766 0.0000 0.0000 0.0000 -0.0545 0.0000 0.0000 -0.0231 -0.2330 108. (0.02350) RY*( 1)Al 8 s( 0.35%)p42.31( 14.92%)d99.99( 84.72%) 0.0000 0.0000 0.0347 0.0482 0.0000 0.1099 -0.1836 0.0000 -0.1652 0.2760 0.0000 0.0000 0.0000 -0.7999 0.0000 0.0000 -0.3367 0.3065 109. (0.02118) RY*( 2)Al 8 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 -0.4956 0.7468 0.0000 0.0000 110. (0.01920) RY*( 3)Al 8 s( 0.00%)p 1.00( 32.28%)d 2.10( 67.72%) 0.0000 0.0000 0.0001 0.0003 0.0000 -0.1442 0.4506 0.0000 -0.0959 0.2997 0.0000 0.0000 0.0000 -0.3192 0.0000 0.0000 0.7585 0.0002 111. (0.00952) RY*( 4)Al 8 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 -0.0001 0.0000 0.8332 0.5530 0.0000 0.0000 112. (0.00410) RY*( 5)Al 8 s( 2.01%)p29.52( 59.20%)d19.34( 38.80%) 0.0000 0.0000 0.0116 0.1411 0.0000 -0.0204 -0.7681 0.0000 -0.0294 -0.0270 0.0000 0.0000 0.0000 0.1030 0.0000 0.0000 0.5026 0.3532 113. (0.00410) RY*( 6)Al 8 s( 3.12%)p16.93( 52.85%)d14.11( 44.03%) 0.0000 0.0000 0.0145 0.1761 0.0000 0.0313 0.1588 0.0000 0.0010 0.7087 0.0000 0.0000 0.0000 0.4650 0.0000 0.0000 -0.1728 0.4408 114. (0.00324) RY*( 7)Al 8 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 0.2172 -0.3272 0.0000 0.0000 115. (0.00204) RY*( 8)Al 8 s( 1.18%)p39.77( 47.02%)d43.81( 51.80%) 0.0000 0.0000 0.0109 0.1082 0.0000 0.0367 0.3777 0.0000 -0.0553 -0.5685 0.0000 0.0000 0.0000 0.0139 0.0000 0.0000 0.0058 0.7195 116. (0.00101) RY*( 9)Al 8 s( 93.33%)p 0.01( 0.89%)d 0.06( 5.78%) 0.0000 0.0000 -0.0102 0.9660 0.0000 0.0119 0.0508 0.0000 -0.0179 -0.0766 0.0000 0.0000 0.0000 -0.0545 0.0000 0.0000 -0.0231 -0.2330 117. (0.08078) BD*( 1)Cl 1 -Al 8 ( 17.21%) 0.4148*Cl 1 s( 29.20%)p 2.41( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5404 0.0071 0.0000 -0.8380 0.0255 0.0000 -0.0481 0.0042 0.0000 0.0000 0.0000 0.0056 0.0000 0.0000 0.0448 -0.0256 ( 82.79%) -0.9099*Al 8 s( 30.44%)p 2.20( 66.94%)d 0.09( 2.63%) 0.0000 0.0000 0.5514 -0.0176 0.0000 0.8162 0.0480 0.0000 0.0288 0.0031 0.0000 0.0000 0.0000 0.0323 0.0000 0.0000 0.1427 -0.0697 118. (0.08078) BD*( 1)Cl 2 -Al 7 ( 17.21%) 0.4148*Cl 2 s( 29.20%)p 2.41( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 -0.5404 -0.0071 0.0000 -0.8380 0.0255 0.0000 -0.0481 0.0042 0.0000 0.0000 0.0000 -0.0056 0.0000 0.0000 -0.0448 0.0256 ( 82.79%) -0.9099*Al 7 s( 30.44%)p 2.20( 66.94%)d 0.09( 2.63%) 0.0000 0.0000 -0.5514 0.0176 0.0000 0.8162 0.0480 0.0000 0.0288 0.0031 0.0000 0.0000 0.0000 -0.0323 0.0000 0.0000 -0.1427 0.0697 119. (0.13521) BD*( 1)Br 3 -Al 7 ( 14.40%) 0.3794*Br 3 s( 18.74%)p 4.34( 81.26%) -0.4329 0.0028 0.3908 -0.0010 -0.5893 0.0014 0.5591 0.0057 ( 85.60%) -0.9252*Al 7 s( 19.56%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 0.0007 -0.4416 -0.0251 0.0001 -0.3004 -0.0059 -0.0002 0.4522 0.0089 -0.0002 -0.6907 -0.0416 0.0763 -0.0806 0.1215 0.0321 -0.0515 120. (0.13521) BD*( 1)Br 3 -Al 8 ( 14.40%) 0.3794*Br 3 s( 18.74%)p 4.34( 81.26%) 0.4329 -0.0028 0.3908 -0.0010 -0.5893 0.0014 -0.5591 -0.0057 ( 85.60%) -0.9252*Al 8 s( 19.56%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 -0.0007 0.4416 0.0251 0.0001 -0.3004 -0.0059 -0.0002 0.4522 0.0089 0.0002 0.6907 0.0416 -0.0763 -0.0806 0.1215 -0.0321 0.0515 121. (0.13521) BD*( 1)Br 4 -Al 7 ( 14.40%) 0.3794*Br 4 s( 18.74%)p 4.34( 81.26%) -0.4329 0.0028 0.3908 -0.0010 -0.5893 0.0014 -0.5591 -0.0057 ( 85.60%) -0.9252*Al 7 s( 19.56%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 0.0007 -0.4416 -0.0251 0.0001 -0.3004 -0.0059 -0.0002 0.4522 0.0089 0.0002 0.6907 0.0416 0.0763 0.0806 -0.1215 0.0321 -0.0515 122. (0.13521) BD*( 1)Br 4 -Al 8 ( 14.40%) 0.3794*Br 4 s( 18.74%)p 4.34( 81.26%) 0.4329 -0.0028 0.3908 -0.0010 -0.5893 0.0014 0.5591 0.0057 ( 85.60%) -0.9252*Al 8 s( 19.56%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 -0.0007 0.4416 0.0251 0.0001 -0.3004 -0.0059 -0.0002 0.4522 0.0089 -0.0002 -0.6907 -0.0416 -0.0763 0.0806 -0.1215 -0.0321 0.0515 123. (0.08075) BD*( 1)Cl 5 -Al 8 ( 17.21%) 0.4149*Cl 5 s( 29.20%)p 2.42( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 -0.5404 -0.0071 0.0000 -0.3685 0.0138 0.0000 -0.7542 0.0219 0.0000 0.0000 0.0000 -0.0359 0.0000 0.0000 0.0274 0.0256 ( 82.79%) -0.9099*Al 8 s( 30.45%)p 2.20( 66.93%)d 0.09( 2.63%) 0.0000 0.0000 -0.5515 0.0176 0.0000 0.3428 0.0214 0.0000 0.7412 0.0430 0.0000 0.0000 0.0000 -0.1245 0.0000 0.0000 0.0768 0.0697 124. (0.08075) BD*( 1)Cl 6 -Al 7 ( 17.21%) 0.4149*Cl 6 s( 29.20%)p 2.42( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5404 0.0071 0.0000 -0.3685 0.0138 0.0000 -0.7542 0.0219 0.0000 0.0000 0.0000 0.0359 0.0000 0.0000 -0.0274 -0.0256 ( 82.79%) -0.9099*Al 7 s( 30.45%)p 2.20( 66.93%)d 0.09( 2.63%) 0.0000 0.0000 0.5515 -0.0176 0.0000 0.3428 0.0214 0.0000 0.7412 0.0430 0.0000 0.0000 0.0000 0.1245 0.0000 0.0000 -0.0768 -0.0697 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)Cl 1 -Al 8 90.0 184.5 90.0 183.1 1.4 90.0 2.1 2.4 2. BD ( 1)Cl 2 -Al 7 90.0 4.5 90.0 3.1 1.4 90.0 182.1 2.4 3. BD ( 1)Br 3 -Al 7 135.8 123.6 128.7 123.6 7.2 37.1 303.6 7.1 4. BD ( 1)Br 3 -Al 8 135.8 303.6 128.7 303.6 7.2 37.1 123.6 7.1 5. BD ( 1)Br 4 -Al 7 44.2 123.6 51.3 123.6 7.2 142.9 303.6 7.1 6. BD ( 1)Br 4 -Al 8 44.2 303.6 51.3 303.6 7.2 142.9 123.6 7.1 7. BD ( 1)Cl 5 -Al 8 90.0 62.7 90.0 64.2 1.4 90.0 245.1 2.3 8. BD ( 1)Cl 6 -Al 7 90.0 242.7 90.0 244.2 1.4 90.0 65.1 2.3 39. LP ( 1)Cl 1 -- -- 90.0 7.7 -- -- -- -- 40. LP ( 2)Cl 1 -- -- 90.0 274.6 -- -- -- -- 41. LP ( 3)Cl 1 -- -- 0.0 0.0 -- -- -- -- 42. LP ( 1)Cl 2 -- -- 90.0 187.7 -- -- -- -- 43. LP ( 2)Cl 2 -- -- 90.0 94.6 -- -- -- -- 44. LP ( 3)Cl 2 -- -- 0.0 0.0 -- -- -- -- 45. LP ( 1)Br 3 -- -- 0.0 0.0 -- -- -- -- 46. LP ( 2)Br 3 -- -- 90.0 33.6 -- -- -- -- 47. LP ( 1)Br 4 -- -- 180.0 0.0 -- -- -- -- 48. LP ( 2)Br 4 -- -- 90.0 33.6 -- -- -- -- 49. LP ( 1)Cl 5 -- -- 90.0 239.5 -- -- -- -- 50. LP ( 2)Cl 5 -- -- 90.0 332.6 -- -- -- -- 51. LP ( 3)Cl 5 -- -- 0.0 0.0 -- -- -- -- 52. LP ( 1)Cl 6 -- -- 90.0 59.5 -- -- -- -- 53. LP ( 2)Cl 6 -- -- 90.0 152.6 -- -- -- -- 54. LP ( 3)Cl 6 -- -- 0.0 0.0 -- -- -- -- 119. BD*( 1)Br 3 -Al 7 135.8 123.6 128.7 123.6 7.2 37.1 303.6 7.1 120. BD*( 1)Br 3 -Al 8 135.8 303.6 128.7 303.6 7.2 37.1 123.6 7.1 121. BD*( 1)Br 4 -Al 7 44.2 123.6 51.3 123.6 7.2 142.9 303.6 7.1 122. BD*( 1)Br 4 -Al 8 44.2 303.6 51.3 303.6 7.2 142.9 123.6 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)Cl 1 -Al 8 /110. RY*( 3)Al 8 0.90 1.22 0.030 1. BD ( 1)Cl 1 -Al 8 /120. BD*( 1)Br 3 -Al 8 1.77 0.73 0.033 1. BD ( 1)Cl 1 -Al 8 /122. BD*( 1)Br 4 -Al 8 1.77 0.73 0.033 1. BD ( 1)Cl 1 -Al 8 /123. BD*( 1)Cl 5 -Al 8 0.85 0.83 0.024 2. BD ( 1)Cl 2 -Al 7 /101. RY*( 3)Al 7 0.90 1.22 0.030 2. BD ( 1)Cl 2 -Al 7 /119. BD*( 1)Br 3 -Al 7 1.77 0.73 0.033 2. BD ( 1)Cl 2 -Al 7 /121. BD*( 1)Br 4 -Al 7 1.77 0.73 0.033 2. BD ( 1)Cl 2 -Al 7 /124. BD*( 1)Cl 6 -Al 7 0.85 0.83 0.024 3. BD ( 1)Br 3 -Al 7 /117. BD*( 1)Cl 1 -Al 8 0.52 0.64 0.016 3. BD ( 1)Br 3 -Al 7 /118. BD*( 1)Cl 2 -Al 7 1.85 0.64 0.031 3. BD ( 1)Br 3 -Al 7 /120. BD*( 1)Br 3 -Al 8 0.63 0.54 0.017 3. BD ( 1)Br 3 -Al 7 /121. BD*( 1)Br 4 -Al 7 3.08 0.54 0.037 3. BD ( 1)Br 3 -Al 7 /122. BD*( 1)Br 4 -Al 8 2.10 0.54 0.031 3. BD ( 1)Br 3 -Al 7 /123. BD*( 1)Cl 5 -Al 8 0.53 0.64 0.017 3. BD ( 1)Br 3 -Al 7 /124. BD*( 1)Cl 6 -Al 7 1.84 0.64 0.031 4. BD ( 1)Br 3 -Al 8 /117. BD*( 1)Cl 1 -Al 8 1.85 0.64 0.031 4. BD ( 1)Br 3 -Al 8 /118. BD*( 1)Cl 2 -Al 7 0.52 0.64 0.016 4. BD ( 1)Br 3 -Al 8 /119. BD*( 1)Br 3 -Al 7 0.63 0.54 0.017 4. BD ( 1)Br 3 -Al 8 /121. BD*( 1)Br 4 -Al 7 2.10 0.54 0.031 4. BD ( 1)Br 3 -Al 8 /122. BD*( 1)Br 4 -Al 8 3.08 0.54 0.037 4. BD ( 1)Br 3 -Al 8 /123. BD*( 1)Cl 5 -Al 8 1.84 0.64 0.031 4. BD ( 1)Br 3 -Al 8 /124. BD*( 1)Cl 6 -Al 7 0.53 0.64 0.017 5. BD ( 1)Br 4 -Al 7 /117. BD*( 1)Cl 1 -Al 8 0.52 0.64 0.016 5. BD ( 1)Br 4 -Al 7 /118. BD*( 1)Cl 2 -Al 7 1.85 0.64 0.031 5. BD ( 1)Br 4 -Al 7 /119. BD*( 1)Br 3 -Al 7 3.08 0.54 0.037 5. BD ( 1)Br 4 -Al 7 /120. BD*( 1)Br 3 -Al 8 2.10 0.54 0.031 5. BD ( 1)Br 4 -Al 7 /122. BD*( 1)Br 4 -Al 8 0.63 0.54 0.017 5. BD ( 1)Br 4 -Al 7 /123. BD*( 1)Cl 5 -Al 8 0.53 0.64 0.017 5. BD ( 1)Br 4 -Al 7 /124. BD*( 1)Cl 6 -Al 7 1.84 0.64 0.031 6. BD ( 1)Br 4 -Al 8 /117. BD*( 1)Cl 1 -Al 8 1.85 0.64 0.031 6. BD ( 1)Br 4 -Al 8 /118. BD*( 1)Cl 2 -Al 7 0.52 0.64 0.016 6. BD ( 1)Br 4 -Al 8 /119. BD*( 1)Br 3 -Al 7 2.10 0.54 0.031 6. BD ( 1)Br 4 -Al 8 /120. BD*( 1)Br 3 -Al 8 3.08 0.54 0.037 6. BD ( 1)Br 4 -Al 8 /121. BD*( 1)Br 4 -Al 7 0.63 0.54 0.017 6. BD ( 1)Br 4 -Al 8 /123. BD*( 1)Cl 5 -Al 8 1.84 0.64 0.031 6. BD ( 1)Br 4 -Al 8 /124. BD*( 1)Cl 6 -Al 7 0.53 0.64 0.017 7. BD ( 1)Cl 5 -Al 8 /110. RY*( 3)Al 8 0.90 1.22 0.030 7. BD ( 1)Cl 5 -Al 8 /117. BD*( 1)Cl 1 -Al 8 0.85 0.83 0.024 7. BD ( 1)Cl 5 -Al 8 /120. BD*( 1)Br 3 -Al 8 1.77 0.73 0.033 7. BD ( 1)Cl 5 -Al 8 /122. BD*( 1)Br 4 -Al 8 1.77 0.73 0.033 8. BD ( 1)Cl 6 -Al 7 /101. RY*( 3)Al 7 0.90 1.22 0.030 8. BD ( 1)Cl 6 -Al 7 /118. BD*( 1)Cl 2 -Al 7 0.85 0.83 0.024 8. BD ( 1)Cl 6 -Al 7 /119. BD*( 1)Br 3 -Al 7 1.77 0.73 0.033 8. BD ( 1)Cl 6 -Al 7 /121. BD*( 1)Br 4 -Al 7 1.77 0.73 0.033 10. CR ( 2)Cl 1 /108. RY*( 1)Al 8 0.62 10.40 0.072 10. CR ( 2)Cl 1 /110. RY*( 3)Al 8 1.78 10.36 0.122 10. CR ( 2)Cl 1 /112. RY*( 5)Al 8 0.93 10.16 0.087 15. CR ( 2)Cl 2 / 99. RY*( 1)Al 7 0.62 10.40 0.072 15. CR ( 2)Cl 2 /101. RY*( 3)Al 7 1.78 10.36 0.122 15. CR ( 2)Cl 2 /103. RY*( 5)Al 7 0.93 10.16 0.087 20. CR ( 2)Cl 5 /108. RY*( 1)Al 8 0.61 10.40 0.072 20. CR ( 2)Cl 5 /110. RY*( 3)Al 8 1.78 10.36 0.122 20. CR ( 2)Cl 5 /113. RY*( 6)Al 8 0.89 10.17 0.085 25. CR ( 2)Cl 6 / 99. RY*( 1)Al 7 0.61 10.40 0.072 25. CR ( 2)Cl 6 /101. RY*( 3)Al 7 1.78 10.36 0.122 25. CR ( 2)Cl 6 /104. RY*( 6)Al 7 0.89 10.17 0.085 30. CR ( 2)Al 7 /120. BD*( 1)Br 3 -Al 8 0.60 4.79 0.049 30. CR ( 2)Al 7 /122. BD*( 1)Br 4 -Al 8 0.60 4.79 0.049 35. CR ( 2)Al 8 /119. BD*( 1)Br 3 -Al 7 0.60 4.79 0.049 35. CR ( 2)Al 8 /121. BD*( 1)Br 4 -Al 7 0.60 4.79 0.049 39. LP ( 1)Cl 1 /108. RY*( 1)Al 8 0.76 1.42 0.029 39. LP ( 1)Cl 1 /110. RY*( 3)Al 8 2.04 1.38 0.047 39. LP ( 1)Cl 1 /112. RY*( 5)Al 8 1.41 1.18 0.037 39. LP ( 1)Cl 1 /123. BD*( 1)Cl 5 -Al 8 1.10 0.99 0.030 40. LP ( 2)Cl 1 /108. RY*( 1)Al 8 2.55 0.87 0.043 40. LP ( 2)Cl 1 /110. RY*( 3)Al 8 0.51 0.83 0.019 40. LP ( 2)Cl 1 /113. RY*( 6)Al 8 0.88 0.64 0.022 40. LP ( 2)Cl 1 /120. BD*( 1)Br 3 -Al 8 3.30 0.34 0.031 40. LP ( 2)Cl 1 /122. BD*( 1)Br 4 -Al 8 3.30 0.34 0.031 40. LP ( 2)Cl 1 /123. BD*( 1)Cl 5 -Al 8 6.26 0.45 0.047 41. LP ( 3)Cl 1 /109. RY*( 2)Al 8 1.92 0.84 0.036 41. LP ( 3)Cl 1 /111. RY*( 4)Al 8 2.02 0.79 0.036 41. LP ( 3)Cl 1 /120. BD*( 1)Br 3 -Al 8 6.71 0.34 0.044 41. LP ( 3)Cl 1 /122. BD*( 1)Br 4 -Al 8 6.71 0.34 0.044 42. LP ( 1)Cl 2 / 99. RY*( 1)Al 7 0.76 1.42 0.029 42. LP ( 1)Cl 2 /101. RY*( 3)Al 7 2.04 1.38 0.047 42. LP ( 1)Cl 2 /103. RY*( 5)Al 7 1.41 1.18 0.037 42. LP ( 1)Cl 2 /124. BD*( 1)Cl 6 -Al 7 1.10 0.99 0.030 43. LP ( 2)Cl 2 / 99. RY*( 1)Al 7 2.55 0.87 0.043 43. LP ( 2)Cl 2 /101. RY*( 3)Al 7 0.51 0.83 0.019 43. LP ( 2)Cl 2 /104. RY*( 6)Al 7 0.88 0.64 0.022 43. LP ( 2)Cl 2 /119. BD*( 1)Br 3 -Al 7 3.30 0.34 0.031 43. LP ( 2)Cl 2 /121. BD*( 1)Br 4 -Al 7 3.30 0.34 0.031 43. LP ( 2)Cl 2 /124. BD*( 1)Cl 6 -Al 7 6.26 0.45 0.047 44. LP ( 3)Cl 2 /100. RY*( 2)Al 7 1.92 0.84 0.036 44. LP ( 3)Cl 2 /102. RY*( 4)Al 7 2.02 0.79 0.036 44. LP ( 3)Cl 2 /119. BD*( 1)Br 3 -Al 7 6.71 0.34 0.044 44. LP ( 3)Cl 2 /121. BD*( 1)Br 4 -Al 7 6.71 0.34 0.044 45. LP ( 1)Br 3 / 73. RY*( 1)Br 3 0.93 8.96 0.082 45. LP ( 1)Br 3 / 76. RY*( 4)Br 3 0.94 11.90 0.095 45. LP ( 1)Br 3 /100. RY*( 2)Al 7 1.31 1.10 0.034 45. LP ( 1)Br 3 /109. RY*( 2)Al 8 1.31 1.10 0.034 46. LP ( 2)Br 3 /117. BD*( 1)Cl 1 -Al 8 2.66 0.46 0.031 46. LP ( 2)Br 3 /118. BD*( 1)Cl 2 -Al 7 2.66 0.46 0.031 46. LP ( 2)Br 3 /123. BD*( 1)Cl 5 -Al 8 2.66 0.46 0.031 46. LP ( 2)Br 3 /124. BD*( 1)Cl 6 -Al 7 2.66 0.46 0.031 47. LP ( 1)Br 4 / 77. RY*( 1)Br 4 0.93 8.96 0.082 47. LP ( 1)Br 4 / 80. RY*( 4)Br 4 0.94 11.90 0.095 47. LP ( 1)Br 4 /100. RY*( 2)Al 7 1.31 1.10 0.034 47. LP ( 1)Br 4 /109. RY*( 2)Al 8 1.31 1.10 0.034 48. LP ( 2)Br 4 /117. BD*( 1)Cl 1 -Al 8 2.66 0.46 0.031 48. LP ( 2)Br 4 /118. BD*( 1)Cl 2 -Al 7 2.66 0.46 0.031 48. LP ( 2)Br 4 /123. BD*( 1)Cl 5 -Al 8 2.66 0.46 0.031 48. LP ( 2)Br 4 /124. BD*( 1)Cl 6 -Al 7 2.66 0.46 0.031 49. LP ( 1)Cl 5 /108. RY*( 1)Al 8 0.76 1.42 0.029 49. LP ( 1)Cl 5 /110. RY*( 3)Al 8 2.04 1.38 0.047 49. LP ( 1)Cl 5 /113. RY*( 6)Al 8 1.32 1.19 0.035 49. LP ( 1)Cl 5 /117. BD*( 1)Cl 1 -Al 8 1.10 0.99 0.030 50. LP ( 2)Cl 5 /108. RY*( 1)Al 8 2.55 0.87 0.043 50. LP ( 2)Cl 5 /110. RY*( 3)Al 8 0.50 0.83 0.018 50. LP ( 2)Cl 5 /112. RY*( 5)Al 8 0.88 0.63 0.021 50. LP ( 2)Cl 5 /117. BD*( 1)Cl 1 -Al 8 6.26 0.45 0.047 50. LP ( 2)Cl 5 /120. BD*( 1)Br 3 -Al 8 3.30 0.34 0.031 50. LP ( 2)Cl 5 /122. BD*( 1)Br 4 -Al 8 3.30 0.34 0.031 51. LP ( 3)Cl 5 /109. RY*( 2)Al 8 1.93 0.84 0.036 51. LP ( 3)Cl 5 /111. RY*( 4)Al 8 2.02 0.79 0.036 51. LP ( 3)Cl 5 /120. BD*( 1)Br 3 -Al 8 6.71 0.34 0.044 51. LP ( 3)Cl 5 /122. BD*( 1)Br 4 -Al 8 6.71 0.34 0.044 52. LP ( 1)Cl 6 / 99. RY*( 1)Al 7 0.76 1.42 0.029 52. LP ( 1)Cl 6 /101. RY*( 3)Al 7 2.04 1.38 0.047 52. LP ( 1)Cl 6 /104. RY*( 6)Al 7 1.32 1.19 0.035 52. LP ( 1)Cl 6 /118. BD*( 1)Cl 2 -Al 7 1.10 0.99 0.030 53. LP ( 2)Cl 6 / 99. RY*( 1)Al 7 2.55 0.87 0.043 53. LP ( 2)Cl 6 /101. RY*( 3)Al 7 0.50 0.83 0.018 53. LP ( 2)Cl 6 /103. RY*( 5)Al 7 0.88 0.63 0.021 53. LP ( 2)Cl 6 /118. BD*( 1)Cl 2 -Al 7 6.26 0.45 0.047 53. LP ( 2)Cl 6 /119. BD*( 1)Br 3 -Al 7 3.30 0.34 0.031 53. LP ( 2)Cl 6 /121. BD*( 1)Br 4 -Al 7 3.30 0.34 0.031 54. LP ( 3)Cl 6 /100. RY*( 2)Al 7 1.93 0.84 0.036 54. LP ( 3)Cl 6 /102. RY*( 4)Al 7 2.02 0.79 0.036 54. LP ( 3)Cl 6 /119. BD*( 1)Br 3 -Al 7 6.71 0.34 0.044 54. LP ( 3)Cl 6 /121. BD*( 1)Br 4 -Al 7 6.71 0.34 0.044 119. BD*( 1)Br 3 -Al 7 / 73. RY*( 1)Br 3 0.89 8.36 0.295 119. BD*( 1)Br 3 -Al 7 / 76. RY*( 4)Br 3 0.72 11.30 0.310 119. BD*( 1)Br 3 -Al 7 /100. RY*( 2)Al 7 0.87 0.50 0.066 119. BD*( 1)Br 3 -Al 7 /118. BD*( 1)Cl 2 -Al 7 1.87 0.10 0.038 119. BD*( 1)Br 3 -Al 7 /124. BD*( 1)Cl 6 -Al 7 1.88 0.10 0.038 120. BD*( 1)Br 3 -Al 8 / 73. RY*( 1)Br 3 0.89 8.36 0.295 120. BD*( 1)Br 3 -Al 8 / 76. RY*( 4)Br 3 0.72 11.30 0.310 120. BD*( 1)Br 3 -Al 8 /109. RY*( 2)Al 8 0.87 0.50 0.066 120. BD*( 1)Br 3 -Al 8 /117. BD*( 1)Cl 1 -Al 8 1.87 0.10 0.038 120. BD*( 1)Br 3 -Al 8 /123. BD*( 1)Cl 5 -Al 8 1.88 0.10 0.038 121. BD*( 1)Br 4 -Al 7 / 77. RY*( 1)Br 4 0.89 8.36 0.295 121. BD*( 1)Br 4 -Al 7 / 80. RY*( 4)Br 4 0.72 11.30 0.310 121. BD*( 1)Br 4 -Al 7 /100. RY*( 2)Al 7 0.87 0.50 0.066 121. BD*( 1)Br 4 -Al 7 /118. BD*( 1)Cl 2 -Al 7 1.87 0.10 0.038 121. BD*( 1)Br 4 -Al 7 /124. BD*( 1)Cl 6 -Al 7 1.88 0.10 0.038 122. BD*( 1)Br 4 -Al 8 / 77. RY*( 1)Br 4 0.89 8.36 0.295 122. BD*( 1)Br 4 -Al 8 / 80. RY*( 4)Br 4 0.72 11.30 0.310 122. BD*( 1)Br 4 -Al 8 /109. RY*( 2)Al 8 0.87 0.50 0.066 122. BD*( 1)Br 4 -Al 8 /117. BD*( 1)Cl 1 -Al 8 1.87 0.10 0.038 122. BD*( 1)Br 4 -Al 8 /123. BD*( 1)Cl 5 -Al 8 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)Cl 1 -Al 8 1.97622 -0.73016 120(g),122(g),110(g),123(g) 2. BD ( 1)Cl 2 -Al 7 1.97622 -0.73016 119(g),121(g),101(g),124(g) 3. BD ( 1)Br 3 -Al 7 1.96182 -0.53362 121(g),122(v),118(g),124(g) 120(g),123(v),117(v) 4. BD ( 1)Br 3 -Al 8 1.96182 -0.53362 122(g),121(v),117(g),123(g) 119(g),124(v),118(v) 5. BD ( 1)Br 4 -Al 7 1.96182 -0.53362 119(g),120(v),118(g),124(g) 122(g),123(v),117(v) 6. BD ( 1)Br 4 -Al 8 1.96182 -0.53362 120(g),119(v),117(g),123(g) 121(g),124(v),118(v) 7. BD ( 1)Cl 5 -Al 8 1.97622 -0.73021 120(g),122(g),110(g),117(g) 8. BD ( 1)Cl 6 -Al 7 1.97622 -0.73021 119(g),121(g),101(g),118(g) 9. CR ( 1)Cl 1 2.00000 -100.78231 10. CR ( 2)Cl 1 1.99977 -9.87100 110(v),112(v),108(v) 11. CR ( 3)Cl 1 1.99994 -7.22646 12. CR ( 4)Cl 1 1.99998 -7.22206 13. CR ( 5)Cl 1 1.99999 -7.22224 14. CR ( 1)Cl 2 2.00000 -100.78231 15. CR ( 2)Cl 2 1.99977 -9.87100 101(v),103(v),99(v) 16. CR ( 3)Cl 2 1.99994 -7.22646 17. CR ( 4)Cl 2 1.99998 -7.22206 18. CR ( 5)Cl 2 1.99999 -7.22224 19. CR ( 1)Cl 5 2.00000 -100.78220 20. CR ( 2)Cl 5 1.99977 -9.87121 110(v),113(v),108(v) 21. CR ( 3)Cl 5 1.99997 -7.22295 22. CR ( 4)Cl 5 1.99995 -7.22568 23. CR ( 5)Cl 5 1.99999 -7.22229 24. CR ( 1)Cl 6 2.00000 -100.78220 25. CR ( 2)Cl 6 1.99977 -9.87121 101(v),104(v),99(v) 26. CR ( 3)Cl 6 1.99997 -7.22295 27. CR ( 4)Cl 6 1.99995 -7.22568 28. CR ( 5)Cl 6 1.99999 -7.22229 29. CR ( 1)Al 7 2.00000 -55.58461 30. CR ( 2)Al 7 1.99962 -4.78859 120(v),122(v) 31. CR ( 3)Al 7 1.99996 -2.79626 32. CR ( 4)Al 7 1.99995 -2.79764 33. CR ( 5)Al 7 1.99993 -2.80048 34. CR ( 1)Al 8 2.00000 -55.58461 35. CR ( 2)Al 8 1.99962 -4.78859 119(v),121(v) 36. CR ( 3)Al 8 1.99996 -2.79626 37. CR ( 4)Al 8 1.99995 -2.79764 38. CR ( 5)Al 8 1.99993 -2.80048 39. LP ( 1)Cl 1 1.98280 -0.88999 110(v),112(v),123(v),108(v) 40. LP ( 2)Cl 1 1.93053 -0.34249 123(v),120(v),122(v),108(v) 113(v),110(v) 41. LP ( 3)Cl 1 1.92402 -0.34269 120(v),122(v),111(v),109(v) 42. LP ( 1)Cl 2 1.98280 -0.88999 101(v),103(v),124(v),99(v) 43. LP ( 2)Cl 2 1.93053 -0.34249 124(v),119(v),121(v),99(v) 104(v),101(v) 44. LP ( 3)Cl 2 1.92402 -0.34269 119(v),121(v),102(v),100(v) 45. LP ( 1)Br 3 1.97898 -0.60042 100(v),109(v),76(g),73(g) 46. LP ( 2)Br 3 1.94912 -0.35544 117(v),118(v),123(v),124(v) 47. LP ( 1)Br 4 1.97898 -0.60042 100(v),109(v),80(g),77(g) 48. LP ( 2)Br 4 1.94912 -0.35544 117(v),118(v),123(v),124(v) 49. LP ( 1)Cl 5 1.98280 -0.89003 110(v),113(v),117(v),108(v) 50. LP ( 2)Cl 5 1.93050 -0.34254 117(v),120(v),122(v),108(v) 112(v) 51. LP ( 3)Cl 5 1.92399 -0.34273 120(v),122(v),111(v),109(v) 52. LP ( 1)Cl 6 1.98280 -0.89003 101(v),104(v),118(v),99(v) 53. LP ( 2)Cl 6 1.93050 -0.34254 118(v),119(v),121(v),99(v) 103(v) 54. LP ( 3)Cl 6 1.92399 -0.34273 119(v),121(v),102(v),100(v) 55. RY*( 1)Cl 1 0.00044 0.82451 56. RY*( 2)Cl 1 0.00015 0.58043 57. RY*( 3)Cl 1 0.00015 0.56622 58. RY*( 4)Cl 1 0.00012 0.80588 59. RY*( 5)Cl 1 0.00009 0.80432 60. RY*( 6)Cl 1 0.00005 0.66004 61. RY*( 7)Cl 1 0.00001 0.85374 62. RY*( 8)Cl 1 0.00001 0.72812 63. RY*( 9)Cl 1 0.00001 0.83304 64. RY*( 1)Cl 2 0.00044 0.82451 65. RY*( 2)Cl 2 0.00015 0.58043 66. RY*( 3)Cl 2 0.00015 0.56622 67. RY*( 4)Cl 2 0.00012 0.80588 68. RY*( 5)Cl 2 0.00009 0.80432 69. RY*( 6)Cl 2 0.00005 0.66004 70. RY*( 7)Cl 2 0.00001 0.85374 71. RY*( 8)Cl 2 0.00001 0.72812 72. RY*( 9)Cl 2 0.00001 0.83304 73. RY*( 1)Br 3 0.00026 8.36432 74. RY*( 2)Br 3 0.00013 0.54974 75. RY*( 3)Br 3 0.00008 0.65756 76. RY*( 4)Br 3 0.00000 11.30078 77. RY*( 1)Br 4 0.00026 8.36432 78. RY*( 2)Br 4 0.00013 0.54974 79. RY*( 3)Br 4 0.00008 0.65756 80. RY*( 4)Br 4 0.00000 11.30078 81. RY*( 1)Cl 5 0.00044 0.82436 82. RY*( 2)Cl 5 0.00015 0.57944 83. RY*( 3)Cl 5 0.00015 0.56659 84. RY*( 4)Cl 5 0.00012 0.80701 85. RY*( 5)Cl 5 0.00009 0.80394 86. RY*( 6)Cl 5 0.00005 0.66007 87. RY*( 7)Cl 5 0.00002 0.72291 88. RY*( 8)Cl 5 0.00001 0.85369 89. RY*( 9)Cl 5 0.00000 0.83787 90. RY*( 1)Cl 6 0.00044 0.82436 91. RY*( 2)Cl 6 0.00015 0.57944 92. RY*( 3)Cl 6 0.00015 0.56659 93. RY*( 4)Cl 6 0.00012 0.80701 94. RY*( 5)Cl 6 0.00009 0.80394 95. RY*( 6)Cl 6 0.00005 0.66007 96. RY*( 7)Cl 6 0.00002 0.72291 97. RY*( 8)Cl 6 0.00001 0.85369 98. RY*( 9)Cl 6 0.00000 0.83787 99. RY*( 1)Al 7 0.02350 0.52746 100. RY*( 2)Al 7 0.02118 0.49670 101. RY*( 3)Al 7 0.01920 0.48806 102. RY*( 4)Al 7 0.00952 0.45207 103. RY*( 5)Al 7 0.00410 0.28700 104. RY*( 6)Al 7 0.00410 0.29792 105. RY*( 7)Al 7 0.00324 0.21685 106. RY*( 8)Al 7 0.00204 0.34937 107. RY*( 9)Al 7 0.00101 0.22483 108. RY*( 1)Al 8 0.02350 0.52746 109. RY*( 2)Al 8 0.02118 0.49670 110. RY*( 3)Al 8 0.01920 0.48806 111. RY*( 4)Al 8 0.00952 0.45207 112. RY*( 5)Al 8 0.00410 0.28700 113. RY*( 6)Al 8 0.00410 0.29792 114. RY*( 7)Al 8 0.00324 0.21685 115. RY*( 8)Al 8 0.00204 0.34937 116. RY*( 9)Al 8 0.00101 0.22483 117. BD*( 1)Cl 1 -Al 8 0.08078 0.10366 118. BD*( 1)Cl 2 -Al 7 0.08078 0.10366 119. BD*( 1)Br 3 -Al 7 0.13521 0.00160 122(v),121(g),120(g),124(g) 118(g),73(g),100(g),76(g) 120. BD*( 1)Br 3 -Al 8 0.13521 0.00160 122(g),121(v),119(g),123(g) 117(g),73(g),109(g),76(g) 121. BD*( 1)Br 4 -Al 7 0.13521 0.00160 119(g),120(v),122(g),124(g) 118(g),77(g),100(g),80(g) 122. BD*( 1)Br 4 -Al 8 0.13521 0.00160 119(v),120(g),121(g),123(g) 117(g),77(g),109(g),80(g) 123. BD*( 1)Cl 5 -Al 8 0.08075 0.10363 124. BD*( 1)Cl 6 -Al 7 0.08075 0.10363 ------------------------------- Total Lewis 162.95528 ( 99.3630%) Valence non-Lewis 0.86390 ( 0.5268%) Rydberg non-Lewis 0.18082 ( 0.1103%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 1\1\GINC-CX1-103-4-3\FOpt\RB3LYP\Gen\Al2Br2Cl4\RCS-ROLE-4\09-May-2019\ 0\\# opt freq b3lyp/gen pop=(nbo,full) geom=connectivity gfinput pseud o=read\\Title Card Required\\0,1\Cl,1.8456882808,-2.7407098367,0.\Cl,- 1.8456882808,2.7407098367,0.\Br,0.,0.,1.7860492289\Br,0.,0.,-1.7860492 289\Cl,-1.8114094572,-2.7652493024,0.\Cl,1.8114094572,2.7652493024,0.\ Al,-0.0102810417,1.7338487553,0.\Al,0.0102810417,-1.7338487553,0.\\Ver sion=ES64L-G09RevD.01\State=1-AG\HF=-2352.406317\RMSD=4.669e-09\RMSF=2 .698e-05\Dipole=0.,0.,0.\Quadrupole=-2.0898456,-3.239608,5.3294537,0.0 138337,0.,0.\PG=C02H [C2(Br1.Br1),SGH(Al2Cl4)]\\@ NO HUMAN INVESTIGATION CAN BECOME REAL SCIENCE WITHOUT GOING THROUGH MATHEMATICAL PEOPLE. -- LEONARDO DA VINCI, IN "PENSIERI" CA. 1492 Job cpu time: 0 days 0 hours 2 minutes 43.8 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 9 15:08:57 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: "chk.chk" ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Cl,0,1.8456882808,-2.7407098367,0. Cl,0,-1.8456882808,2.7407098367,0. Br,0,0.,0.,1.7860492289 Br,0,0.,0.,-1.7860492289 Cl,0,-1.8114094572,-2.7652493024,0. Cl,0,1.8114094572,2.7652493024,0. Al,0,-0.0102810417,1.7338487553,0. Al,0,0.0102810417,-1.7338487553,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 2.0934 calculate D2E/DX2 analytically ! ! R2 R(2,7) 2.0934 calculate D2E/DX2 analytically ! ! R3 R(3,7) 2.4892 calculate D2E/DX2 analytically ! ! R4 R(3,8) 2.4892 calculate D2E/DX2 analytically ! ! R5 R(4,7) 2.4892 calculate D2E/DX2 analytically ! ! R6 R(4,8) 2.4892 calculate D2E/DX2 analytically ! ! R7 R(5,8) 2.0934 calculate D2E/DX2 analytically ! ! R8 R(6,7) 2.0934 calculate D2E/DX2 analytically ! ! A1 A(7,3,8) 88.3017 calculate D2E/DX2 analytically ! ! A2 A(7,4,8) 88.3017 calculate D2E/DX2 analytically ! ! A3 A(2,7,3) 109.7933 calculate D2E/DX2 analytically ! ! A4 A(2,7,4) 109.7933 calculate D2E/DX2 analytically ! ! A5 A(2,7,6) 121.7343 calculate D2E/DX2 analytically ! ! A6 A(3,7,4) 91.6983 calculate D2E/DX2 analytically ! ! A7 A(3,7,6) 109.8515 calculate D2E/DX2 analytically ! ! A8 A(4,7,6) 109.8515 calculate D2E/DX2 analytically ! ! A9 A(1,8,3) 109.7933 calculate D2E/DX2 analytically ! ! A10 A(1,8,4) 109.7933 calculate D2E/DX2 analytically ! ! A11 A(1,8,5) 121.7343 calculate D2E/DX2 analytically ! ! A12 A(3,8,4) 91.6983 calculate D2E/DX2 analytically ! ! A13 A(3,8,5) 109.8515 calculate D2E/DX2 analytically ! ! A14 A(4,8,5) 109.8515 calculate D2E/DX2 analytically ! ! D1 D(8,3,7,2) 111.76 calculate D2E/DX2 analytically ! ! D2 D(8,3,7,4) 0.0 calculate D2E/DX2 analytically ! ! D3 D(8,3,7,6) -111.8329 calculate D2E/DX2 analytically ! ! D4 D(7,3,8,1) 111.76 calculate D2E/DX2 analytically ! ! D5 D(7,3,8,4) 0.0 calculate D2E/DX2 analytically ! ! D6 D(7,3,8,5) -111.8329 calculate D2E/DX2 analytically ! ! D7 D(8,4,7,2) -111.76 calculate D2E/DX2 analytically ! ! D8 D(8,4,7,3) 0.0 calculate D2E/DX2 analytically ! ! D9 D(8,4,7,6) 111.8329 calculate D2E/DX2 analytically ! ! D10 D(7,4,8,1) -111.76 calculate D2E/DX2 analytically ! ! D11 D(7,4,8,3) 0.0 calculate D2E/DX2 analytically ! ! D12 D(7,4,8,5) 111.8329 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 17 0 1.845688 -2.740710 0.000000 2 17 0 -1.845688 2.740710 0.000000 3 35 0 0.000000 0.000000 1.786049 4 35 0 0.000000 0.000000 -1.786049 5 17 0 -1.811409 -2.765249 0.000000 6 17 0 1.811409 2.765249 0.000000 7 13 0 -0.010281 1.733849 0.000000 8 13 0 0.010281 -1.733849 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 6.608496 0.000000 3 Br 3.756065 3.756065 0.000000 4 Br 3.756065 3.756065 3.572098 0.000000 5 Cl 3.657180 5.506066 3.757363 3.757363 0.000000 6 Cl 5.506066 3.657180 3.757363 3.757363 6.611447 7 Al 4.844202 2.093440 2.489239 2.489239 4.846230 8 Al 2.093440 4.844202 2.489239 2.489239 2.093405 6 7 8 6 Cl 0.000000 7 Al 2.093405 0.000000 8 Al 4.846230 3.467758 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Br.Br),SGH(Al2Cl4)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 3.045728 -1.281247 0.000000 2 17 0 -3.045728 1.281247 0.000000 3 35 0 0.000000 0.000000 1.786049 4 35 0 0.000000 0.000000 -1.786049 5 17 0 0.000000 -3.305724 0.000000 6 17 0 0.000000 3.305724 0.000000 7 13 0 -0.958683 1.444737 0.000000 8 13 0 0.958683 -1.444737 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5203647 0.2990265 0.2928259 Basis read from chk: "chk.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 0.2518010000D+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 **** 2 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 **** 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 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 **** 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 0.1398310000D+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 **** 8 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 **** There are 46 symmetry adapted cartesian basis functions of AG symmetry. There are 19 symmetry adapted cartesian basis functions of BG symmetry. There are 19 symmetry adapted cartesian basis functions of AU symmetry. There are 46 symmetry adapted cartesian basis functions of BU symmetry. There are 43 symmetry adapted basis functions of AG symmetry. There are 19 symmetry adapted basis functions of BG symmetry. There are 19 symmetry adapted basis functions of AU symmetry. There are 43 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 749.9931210847 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.03D-03 NBF= 43 19 19 43 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 43 19 19 43 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BG) (AU) (BG) (AU) (BU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) (BU) (AG) (BG) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AU) (BU) (AU) (BG) (AG) (BG) (BU) Virtual (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (AG) (BU) (AG) (AG) (BU) (AG) (BG) (BU) (AU) (BU) (BG) (AU) (BG) (AG) (AU) (BU) (AG) (AG) (AU) (BU) (BG) (BG) (BU) (BU) (AG) (AG) (BU) (BG) (AU) (BU) (BU) (AG) (AG) (BU) (AU) (BU) (BG) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (AU) (BG) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (AG) Keep R1 ints in memory in symmetry-blocked form, NReq=37821464. 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) = -2352.40631700 A.U. after 1 cycles NFock= 1 Conv=0.18D-08 -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 4 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=37753356. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 2.52D-14 6.67D-09 XBig12= 9.31D+01 3.63D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 2.52D-14 6.67D-09 XBig12= 9.03D+00 8.42D-01. 15 vectors produced by pass 2 Test12= 2.52D-14 6.67D-09 XBig12= 1.66D-01 8.88D-02. 15 vectors produced by pass 3 Test12= 2.52D-14 6.67D-09 XBig12= 8.31D-03 1.15D-02. 15 vectors produced by pass 4 Test12= 2.52D-14 6.67D-09 XBig12= 1.22D-04 2.67D-03. 15 vectors produced by pass 5 Test12= 2.52D-14 6.67D-09 XBig12= 3.81D-07 1.26D-04. 12 vectors produced by pass 6 Test12= 2.52D-14 6.67D-09 XBig12= 7.15D-10 4.81D-06. 3 vectors produced by pass 7 Test12= 2.52D-14 6.67D-09 XBig12= 1.77D-12 2.01D-07. 2 vectors produced by pass 8 Test12= 2.52D-14 6.67D-09 XBig12= 3.62D-15 1.06D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 107 with 15 vectors. Isotropic polarizability for W= 0.000000 107.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BU) (AG) (BU) (AG) (BG) (AU) (BG) (AU) (BU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BU) (AG) (BU) (BU) (AG) (AG) (AU) (BU) (AG) (BG) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AU) (BU) (AU) (BG) (AG) (BG) (BU) Virtual (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (AG) (BU) (AG) (AG) (BU) (AG) (BG) (BU) (AU) (BU) (BG) (AU) (BG) (AG) (AU) (BU) (AG) (AG) (AU) (BU) (BG) (BG) (BU) (BU) (AG) (AG) (BU) (BG) (AU) (BU) (BU) (AG) (AG) (BU) (AU) (BU) (BG) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (AU) (BG) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.53737-101.53736-101.53731-101.53731 -56.15905 Alpha occ. eigenvalues -- -56.15905 -9.47115 -9.47113 -9.47108 -9.47107 Alpha occ. eigenvalues -- -7.23079 -7.23078 -7.23073 -7.23073 -7.22608 Alpha occ. eigenvalues -- -7.22607 -7.22602 -7.22601 -7.22589 -7.22588 Alpha occ. eigenvalues -- -7.22583 -7.22582 -4.24814 -4.24814 -2.80225 Alpha occ. eigenvalues -- -2.80225 -2.80142 -2.80142 -2.79925 -2.79924 Alpha occ. eigenvalues -- -0.85445 -0.84202 -0.83147 -0.83134 -0.83027 Alpha occ. eigenvalues -- -0.82359 -0.49398 -0.48449 -0.43060 -0.42577 Alpha occ. eigenvalues -- -0.41812 -0.40559 -0.40320 -0.38047 -0.37061 Alpha occ. eigenvalues -- -0.36917 -0.35835 -0.35662 -0.35472 -0.34942 Alpha occ. eigenvalues -- -0.34692 -0.34238 -0.33789 -0.33500 Alpha virt. eigenvalues -- -0.06866 -0.06244 -0.03021 0.01474 0.01676 Alpha virt. eigenvalues -- 0.02758 0.02922 0.04708 0.08943 0.11973 Alpha virt. eigenvalues -- 0.13534 0.14949 0.16250 0.17932 0.18187 Alpha virt. eigenvalues -- 0.21430 0.32025 0.32838 0.32973 0.33802 Alpha virt. eigenvalues -- 0.34034 0.34117 0.34782 0.41237 0.43201 Alpha virt. eigenvalues -- 0.43424 0.43577 0.45085 0.45511 0.46130 Alpha virt. eigenvalues -- 0.48470 0.50122 0.50685 0.53933 0.55138 Alpha virt. eigenvalues -- 0.55990 0.57300 0.59705 0.60596 0.61077 Alpha virt. eigenvalues -- 0.61901 0.62570 0.62890 0.64005 0.67435 Alpha virt. eigenvalues -- 0.68122 0.68424 0.79569 0.84946 0.85003 Alpha virt. eigenvalues -- 0.85079 0.85220 0.85303 0.85404 0.85561 Alpha virt. eigenvalues -- 0.86535 0.89333 0.90272 0.91717 0.92677 Alpha virt. eigenvalues -- 0.94962 0.95381 0.98991 1.01990 1.20465 Alpha virt. eigenvalues -- 1.21258 1.27174 1.27701 19.05604 19.81342 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (BU)--O (AG)--O (BU)--O (AG)--O Eigenvalues -- -101.53737-101.53736-101.53731-101.53731 -56.15905 1 1 Cl 1S -0.09379 0.07408 0.69834 0.70071 0.00000 2 2S -0.00119 0.00094 0.00890 0.00893 -0.00004 3 2PX 0.00001 -0.00001 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0.00000 0.00018 0.00061 0.00139 113 3PX 0.00082 0.00000 -0.00170 -0.00011 0.00014 114 3PY 0.00122 0.00000 -0.00386 0.00014 -0.00155 115 3PZ 0.00000 -0.00068 0.00000 0.00000 0.00000 116 4S -0.00386 0.00000 -0.00604 -0.00311 -0.00709 117 4PX 0.00014 0.00000 -0.00311 0.00088 -0.00229 118 4PY -0.00155 0.00000 -0.00709 -0.00229 -0.00332 119 4PZ 0.00000 -0.00044 0.00000 0.00000 0.00000 120 5D 0 0.00041 0.00000 0.00004 -0.00003 -0.00006 121 5D+1 0.00000 -0.00005 0.00000 0.00000 0.00000 122 5D-1 0.00000 -0.00011 0.00000 0.00000 0.00000 123 5D+2 0.00002 0.00000 0.00003 0.00022 0.00000 124 5D-2 0.00054 0.00000 0.00018 0.00002 0.00029 101 102 103 104 105 101 4PZ 0.01329 102 5D 0 0.00000 0.00821 103 5D+1 0.00000 0.00000 0.01318 104 5D-1 0.00000 0.00000 0.00000 0.01537 105 5D+2 0.00000 0.00000 0.00000 0.00000 0.01980 106 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 107 8 Al 1S 0.00000 0.00000 0.00000 0.00000 0.00000 108 2S 0.00000 0.00000 0.00000 0.00000 0.00000 109 2PX 0.00000 0.00000 0.00000 0.00000 0.00000 110 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00000 0.00028 0.00000 0.00000 0.00002 113 3PX 0.00000 0.00018 0.00000 0.00000 0.00015 114 3PY 0.00000 0.00041 0.00000 0.00000 0.00002 115 3PZ -0.00044 0.00000 -0.00005 -0.00011 0.00000 116 4S 0.00000 0.00004 0.00000 0.00000 0.00003 117 4PX 0.00000 -0.00003 0.00000 0.00000 0.00022 118 4PY 0.00000 -0.00006 0.00000 0.00000 0.00000 119 4PZ -0.00003 0.00000 -0.00003 -0.00008 0.00000 120 5D 0 0.00000 -0.00005 0.00000 0.00000 0.00001 121 5D+1 -0.00003 0.00000 0.00000 0.00000 0.00000 122 5D-1 -0.00008 0.00000 0.00000 0.00000 0.00000 123 5D+2 0.00000 0.00001 0.00000 0.00000 0.00001 124 5D-2 0.00000 0.00006 0.00000 0.00000 0.00004 106 107 108 109 110 106 5D-2 0.02052 107 8 Al 1S 0.00000 2.13090 108 2S 0.00000 -0.13212 2.20268 109 2PX 0.00000 0.00000 0.00000 2.00706 110 2PY 0.00000 0.00000 0.00000 0.00000 2.00298 111 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 112 3S 0.00009 0.00014 -0.04500 0.00000 0.00000 113 3PX 0.00013 0.00000 0.00000 -0.00700 0.00000 114 3PY 0.00054 0.00000 0.00000 0.00000 -0.00455 115 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 116 4S 0.00018 0.00011 -0.00376 0.00000 0.00000 117 4PX 0.00002 0.00000 0.00000 -0.00086 0.00000 118 4PY 0.00029 0.00000 0.00000 0.00000 -0.00127 119 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 120 5D 0 0.00006 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 0.00004 0.00000 0.00000 0.00000 0.00000 124 5D-2 0.00010 0.00000 0.00000 0.00000 0.00000 111 112 113 114 115 111 2PZ 1.99345 112 3S 0.00000 0.56479 113 3PX 0.00000 0.00000 0.24460 114 3PY 0.00000 0.00000 0.00000 0.21718 115 3PZ 0.00102 0.00000 0.00000 0.00000 0.14535 116 4S 0.00000 0.00090 0.00000 0.00000 0.00000 117 4PX 0.00000 0.00000 -0.00154 0.00000 0.00000 118 4PY 0.00000 0.00000 0.00000 0.00454 0.00000 119 4PZ -0.00118 0.00000 0.00000 0.00000 0.00553 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 0.02309 117 4PX 0.00000 0.02179 118 4PY 0.00000 0.00000 0.02916 119 4PZ 0.00000 0.00000 0.00000 0.01329 120 5D 0 0.00000 0.00000 0.00000 0.00000 0.00821 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 0.01318 122 5D-1 0.00000 0.01537 123 5D+2 0.00000 0.00000 0.01980 124 5D-2 0.00000 0.00000 0.00000 0.02052 Gross orbital populations: 1 1 1 Cl 1S 1.99965 2 2S 1.99703 3 2PX 1.98990 4 2PY 1.99159 5 2PZ 1.99164 6 3S 1.40970 7 3PX 1.11355 8 3PY 1.26917 9 3PZ 1.25934 10 4S 0.52435 11 4PX 0.37123 12 4PY 0.61775 13 4PZ 0.63698 14 5D 0 0.00176 15 5D+1 0.00216 16 5D-1 0.00005 17 5D+2 0.00526 18 5D-2 0.00223 19 2 Cl 1S 1.99965 20 2S 1.99703 21 2PX 1.98990 22 2PY 1.99159 23 2PZ 1.99164 24 3S 1.40970 25 3PX 1.11355 26 3PY 1.26917 27 3PZ 1.25934 28 4S 0.52435 29 4PX 0.37123 30 4PY 0.61775 31 4PZ 0.63698 32 5D 0 0.00176 33 5D+1 0.00216 34 5D-1 0.00005 35 5D+2 0.00526 36 5D-2 0.00223 37 3 Br 1S 0.48297 38 2S 1.48984 39 3PX 0.97405 40 3PY 0.92546 41 3PZ 0.90887 42 4PX 0.84313 43 4PY 0.75966 44 4PZ 0.73998 45 4 Br 1S 0.48297 46 2S 1.48984 47 3PX 0.97405 48 3PY 0.92546 49 3PZ 0.90887 50 4PX 0.84313 51 4PY 0.75966 52 4PZ 0.73998 53 5 Cl 1S 1.99965 54 2S 1.99703 55 2PX 1.99129 56 2PY 1.99021 57 2PZ 1.99164 58 3S 1.40972 59 3PX 1.23959 60 3PY 1.14312 61 3PZ 1.25934 62 4S 0.52433 63 4PX 0.57169 64 4PY 0.41726 65 4PZ 0.63694 66 5D 0 0.00176 67 5D+1 0.00042 68 5D-1 0.00178 69 5D+2 0.00330 70 5D-2 0.00419 71 6 Cl 1S 1.99965 72 2S 1.99703 73 2PX 1.99129 74 2PY 1.99021 75 2PZ 1.99164 76 3S 1.40972 77 3PX 1.23959 78 3PY 1.14312 79 3PZ 1.25934 80 4S 0.52433 81 4PX 0.57169 82 4PY 0.41726 83 4PZ 0.63694 84 5D 0 0.00176 85 5D+1 0.00042 86 5D-1 0.00178 87 5D+2 0.00330 88 5D-2 0.00419 89 7 Al 1S 1.99970 90 2S 1.99563 91 2PX 1.98817 92 2PY 1.98772 93 2PZ 1.98723 94 3S 0.83022 95 3PX 0.48317 96 3PY 0.44864 97 3PZ 0.34420 98 4S -0.02762 99 4PX 0.04495 100 4PY 0.05280 101 4PZ 0.04676 102 5D 0 0.03802 103 5D+1 0.05577 104 5D-1 0.06489 105 5D+2 0.08539 106 5D-2 0.08380 107 8 Al 1S 1.99970 108 2S 1.99563 109 2PX 1.98817 110 2PY 1.98772 111 2PZ 1.98723 112 3S 0.83022 113 3PX 0.48317 114 3PY 0.44864 115 3PZ 0.34420 116 4S -0.02762 117 4PX 0.04495 118 4PY 0.05280 119 4PZ 0.04676 120 5D 0 0.03802 121 5D+1 0.05577 122 5D-1 0.06489 123 5D+2 0.08539 124 5D-2 0.08380 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.828178 -0.000001 -0.017840 -0.017840 -0.017326 0.000047 2 Cl -0.000001 16.828178 -0.017840 -0.017840 0.000047 -0.017326 3 Br -0.017840 -0.017840 6.815918 -0.047435 -0.017774 -0.017774 4 Br -0.017840 -0.017840 -0.047435 6.815918 -0.017774 -0.017774 5 Cl -0.017326 0.000047 -0.017774 -0.017774 16.827944 -0.000001 6 Cl 0.000047 -0.017326 -0.017774 -0.017774 -0.000001 16.827944 7 Al -0.004215 0.412330 0.213355 0.213355 -0.004219 0.412353 8 Al 0.412330 -0.004215 0.213355 0.213355 0.412353 -0.004219 7 8 1 Cl -0.004215 0.412330 2 Cl 0.412330 -0.004215 3 Br 0.213355 0.213355 4 Br 0.213355 0.213355 5 Cl -0.004219 0.412353 6 Cl 0.412353 -0.004219 7 Al 11.303369 -0.036875 8 Al -0.036875 11.303369 Mulliken charges: 1 1 Cl -0.183334 2 Cl -0.183334 3 Br -0.123964 4 Br -0.123964 5 Cl -0.183249 6 Cl -0.183249 7 Al 0.490547 8 Al 0.490547 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.183334 2 Cl -0.183334 3 Br -0.123964 4 Br -0.123964 5 Cl -0.183249 6 Cl -0.183249 7 Al 0.490547 8 Al 0.490547 APT charges: 1 1 Cl -0.587988 2 Cl -0.587988 3 Br -0.672008 4 Br -0.672008 5 Cl -0.587962 6 Cl -0.587962 7 Al 1.847958 8 Al 1.847958 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Cl -0.587988 2 Cl -0.587988 3 Br -0.672008 4 Br -0.672008 5 Cl -0.587962 6 Cl -0.587962 7 Al 1.847958 8 Al 1.847958 Electronic spatial extent (au): = 3339.4254 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= -114.6476 YY= -115.2312 ZZ= -104.1870 XY= 0.7163 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.2923 YY= -3.8760 ZZ= 7.1683 XY= 0.7163 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= -1741.0469 YYYY= -2455.3141 ZZZZ= -708.2518 XXXY= 433.6875 XXXZ= 0.0000 YYYX= 413.1496 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -686.0365 XXZZ= -397.8001 YYZZ= -500.0707 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 121.2225 N-N= 7.499931210847D+02 E-N=-7.084661815303D+03 KE= 2.329846691110D+03 Symmetry AG KE= 1.051352886180D+03 Symmetry BG KE= 1.134939812995D+02 Symmetry AU KE= 1.130111752317D+02 Symmetry BU KE= 1.051988648398D+03 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -101.537367 137.060219 2 (BU)--O -101.537363 137.060826 3 (AG)--O -101.537311 137.060765 4 (BU)--O -101.537307 137.061175 5 (AG)--O -56.159054 79.223570 6 (BU)--O -56.159049 79.224092 7 (AG)--O -9.471147 21.703434 8 (BU)--O -9.471131 21.705740 9 (AG)--O -9.471077 21.707205 10 (BU)--O -9.471071 21.707603 11 (BU)--O -7.230787 20.534601 12 (AG)--O -7.230784 20.534983 13 (BU)--O -7.230730 20.535791 14 (AG)--O -7.230728 20.536088 15 (BG)--O -7.226078 20.545381 16 (AU)--O -7.226073 20.546238 17 (BG)--O -7.226019 20.547326 18 (AU)--O -7.226014 20.548060 19 (BU)--O -7.225890 20.543053 20 (AG)--O -7.225875 20.545939 21 (BU)--O -7.225833 20.544560 22 (AG)--O -7.225821 20.546231 23 (AG)--O -4.248144 10.837575 24 (BU)--O -4.248140 10.838489 25 (AU)--O -2.802249 9.814952 26 (BG)--O -2.802248 9.815649 27 (BU)--O -2.801418 9.807233 28 (AG)--O -2.801416 9.807342 29 (AG)--O -2.799248 9.803331 30 (BU)--O -2.799239 9.804499 31 (AG)--O -0.854446 1.558319 32 (BU)--O -0.842016 2.989387 33 (BU)--O -0.831468 3.117439 34 (AG)--O -0.831343 3.119125 35 (AG)--O -0.830270 1.917298 36 (AU)--O -0.823593 0.484356 37 (BU)--O -0.493985 1.509030 38 (AG)--O -0.484487 1.326289 39 (BG)--O -0.430604 0.845121 40 (AG)--O -0.425768 1.626275 41 (BU)--O -0.418117 1.816002 42 (AG)--O -0.405588 2.324970 43 (BU)--O -0.403196 1.619906 44 (AU)--O -0.380470 1.065171 45 (BG)--O -0.370608 1.103936 46 (BU)--O -0.369171 1.419063 47 (AG)--O -0.358354 2.103436 48 (AU)--O -0.356616 1.788289 49 (BU)--O -0.354718 2.080016 50 (AU)--O -0.349420 2.258521 51 (BG)--O -0.346917 2.050485 52 (AG)--O -0.342384 2.334050 53 (BG)--O -0.337893 1.839093 54 (BU)--O -0.334998 2.075820 55 (AG)--V -0.068665 1.796170 56 (BU)--V -0.062443 2.029421 57 (AU)--V -0.030212 1.267180 58 (BU)--V 0.014736 1.223529 59 (AG)--V 0.016760 1.195275 60 (BG)--V 0.027579 1.406892 61 (BU)--V 0.029219 1.019962 62 (AG)--V 0.047078 1.171145 63 (AG)--V 0.089429 1.056863 64 (BG)--V 0.119731 0.917473 65 (BU)--V 0.135338 1.420369 66 (AU)--V 0.149488 1.063064 67 (BU)--V 0.162498 1.587605 68 (AG)--V 0.179321 1.405251 69 (AG)--V 0.181874 1.570532 70 (BU)--V 0.214304 1.032320 71 (AG)--V 0.320248 1.371555 72 (AG)--V 0.328384 1.617271 73 (BU)--V 0.329726 1.722206 74 (AG)--V 0.338025 1.750253 75 (BG)--V 0.340338 1.717903 76 (BU)--V 0.341167 1.699406 77 (AU)--V 0.347819 1.665306 78 (BU)--V 0.412367 1.499415 79 (BG)--V 0.432014 1.395611 80 (AU)--V 0.434241 1.593110 81 (BG)--V 0.435765 1.823523 82 (AG)--V 0.450849 1.562870 83 (AU)--V 0.455109 2.429873 84 (BU)--V 0.461301 2.317902 85 (AG)--V 0.484700 2.624772 86 (AG)--V 0.501218 2.452588 87 (AU)--V 0.506850 1.998486 88 (BU)--V 0.539327 1.920265 89 (BG)--V 0.551375 2.524828 90 (BG)--V 0.559901 1.819780 91 (BU)--V 0.572997 2.114972 92 (BU)--V 0.597048 2.680399 93 (AG)--V 0.605956 2.532847 94 (AG)--V 0.610765 2.891670 95 (BU)--V 0.619008 3.329559 96 (BG)--V 0.625700 1.476672 97 (AU)--V 0.628904 1.895374 98 (BU)--V 0.640053 2.656054 99 (BU)--V 0.674346 2.084041 100 (AG)--V 0.681215 2.773580 101 (AG)--V 0.684244 3.131972 102 (BU)--V 0.795691 2.267835 103 (AU)--V 0.849463 2.625240 104 (BU)--V 0.850028 2.628212 105 (BG)--V 0.850794 2.622906 106 (AG)--V 0.852197 2.628872 107 (BG)--V 0.853031 2.627896 108 (AU)--V 0.854043 2.627607 109 (AG)--V 0.855612 2.634164 110 (BU)--V 0.865347 2.635082 111 (BU)--V 0.893328 2.728875 112 (AG)--V 0.902721 2.790238 113 (AU)--V 0.917174 2.675252 114 (BG)--V 0.926771 2.686244 115 (AU)--V 0.949624 2.646643 116 (BG)--V 0.953808 2.639052 117 (AG)--V 0.989913 2.754085 118 (BU)--V 1.019900 2.723071 119 (AG)--V 1.204648 3.084751 120 (BU)--V 1.212576 3.096401 121 (AG)--V 1.271743 3.219631 122 (BU)--V 1.277011 3.210110 123 (AU)--V 19.056036 4.371968 124 (AG)--V 19.813417 4.448644 Total kinetic energy from orbitals= 2.329846691110D+03 Exact polarizability: 111.439 -9.213 119.264 0.000 0.000 90.401 Approx polarizability: 150.682 -2.901 153.241 0.000 0.000 133.255 ******************************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: Title Card Required Storage needed: 46708 in NPA, 61958 in NBO ( 917503600 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Cl 1 S Cor( 1S) 2.00000 -100.78228 2 Cl 1 S Cor( 2S) 1.99977 -9.86990 3 Cl 1 S Val( 3S) 1.88503 -1.10051 4 Cl 1 S Ryd( 4S) 0.00043 0.65673 5 Cl 1 px Cor( 2p) 1.99994 -7.22650 6 Cl 1 px Val( 3p) 1.74195 -0.37698 7 Cl 1 px Ryd( 4p) 0.00135 0.49345 8 Cl 1 py Cor( 2p) 1.99998 -7.22205 9 Cl 1 py Val( 3p) 1.92835 -0.34164 10 Cl 1 py Ryd( 4p) 0.00040 0.55295 11 Cl 1 pz Cor( 2p) 1.99999 -7.22224 12 Cl 1 pz Val( 3p) 1.92216 -0.34247 13 Cl 1 pz Ryd( 4p) 0.00044 0.50599 14 Cl 1 dxy Ryd( 3d) 0.00171 0.87472 15 Cl 1 dxz Ryd( 3d) 0.00163 0.86712 16 Cl 1 dyz Ryd( 3d) 0.00003 0.85096 17 Cl 1 dx2y2 Ryd( 3d) 0.00371 0.96620 18 Cl 1 dz2 Ryd( 3d) 0.00121 0.89005 19 Cl 2 S Cor( 1S) 2.00000 -100.78228 20 Cl 2 S Cor( 2S) 1.99977 -9.86990 21 Cl 2 S Val( 3S) 1.88503 -1.10051 22 Cl 2 S Ryd( 4S) 0.00043 0.65673 23 Cl 2 px Cor( 2p) 1.99994 -7.22650 24 Cl 2 px Val( 3p) 1.74195 -0.37698 25 Cl 2 px Ryd( 4p) 0.00135 0.49345 26 Cl 2 py Cor( 2p) 1.99998 -7.22205 27 Cl 2 py Val( 3p) 1.92835 -0.34164 28 Cl 2 py Ryd( 4p) 0.00040 0.55295 29 Cl 2 pz Cor( 2p) 1.99999 -7.22224 30 Cl 2 pz Val( 3p) 1.92216 -0.34247 31 Cl 2 pz Ryd( 4p) 0.00044 0.50599 32 Cl 2 dxy Ryd( 3d) 0.00171 0.87472 33 Cl 2 dxz Ryd( 3d) 0.00163 0.86712 34 Cl 2 dyz Ryd( 3d) 0.00003 0.85096 35 Cl 2 dx2y2 Ryd( 3d) 0.00371 0.96620 36 Cl 2 dz2 Ryd( 3d) 0.00121 0.89005 37 Br 3 S Val( 4S) 1.86911 -0.75353 38 Br 3 S Ryd( 5S) 0.00016 19.06355 39 Br 3 px Val( 4p) 1.87690 -0.35929 40 Br 3 px Ryd( 5p) 0.00013 0.58267 41 Br 3 py Val( 4p) 1.78491 -0.36420 42 Br 3 py Ryd( 5p) 0.00011 0.62453 43 Br 3 pz Val( 4p) 1.79474 -0.37435 44 Br 3 pz Ryd( 5p) 0.00024 0.60000 45 Br 4 S Val( 4S) 1.86911 -0.75353 46 Br 4 S Ryd( 5S) 0.00016 19.06355 47 Br 4 px Val( 4p) 1.87690 -0.35929 48 Br 4 px Ryd( 5p) 0.00013 0.58267 49 Br 4 py Val( 4p) 1.78491 -0.36420 50 Br 4 py Ryd( 5p) 0.00011 0.62453 51 Br 4 pz Val( 4p) 1.79474 -0.37435 52 Br 4 pz Ryd( 5p) 0.00024 0.60000 53 Cl 5 S Cor( 1S) 2.00000 -100.78218 54 Cl 5 S Cor( 2S) 1.99977 -9.87011 55 Cl 5 S Val( 3S) 1.88502 -1.10055 56 Cl 5 S Ryd( 4S) 0.00043 0.65654 57 Cl 5 px Cor( 2p) 1.99997 -7.22295 58 Cl 5 px Val( 3p) 1.89358 -0.34902 59 Cl 5 px Ryd( 4p) 0.00063 0.53129 60 Cl 5 py Cor( 2p) 1.99995 -7.22570 61 Cl 5 py Val( 3p) 1.77667 -0.36968 62 Cl 5 py Ryd( 4p) 0.00112 0.51508 63 Cl 5 pz Cor( 2p) 1.99999 -7.22229 64 Cl 5 pz Val( 3p) 1.92213 -0.34251 65 Cl 5 pz Ryd( 4p) 0.00044 0.50600 66 Cl 5 dxy Ryd( 3d) 0.00302 0.93638 67 Cl 5 dxz Ryd( 3d) 0.00033 0.85466 68 Cl 5 dyz Ryd( 3d) 0.00133 0.86333 69 Cl 5 dx2y2 Ryd( 3d) 0.00240 0.90445 70 Cl 5 dz2 Ryd( 3d) 0.00121 0.89000 71 Cl 6 S Cor( 1S) 2.00000 -100.78218 72 Cl 6 S Cor( 2S) 1.99977 -9.87011 73 Cl 6 S Val( 3S) 1.88502 -1.10055 74 Cl 6 S Ryd( 4S) 0.00043 0.65654 75 Cl 6 px Cor( 2p) 1.99997 -7.22295 76 Cl 6 px Val( 3p) 1.89358 -0.34902 77 Cl 6 px Ryd( 4p) 0.00063 0.53129 78 Cl 6 py Cor( 2p) 1.99995 -7.22570 79 Cl 6 py Val( 3p) 1.77667 -0.36968 80 Cl 6 py Ryd( 4p) 0.00112 0.51508 81 Cl 6 pz Cor( 2p) 1.99999 -7.22229 82 Cl 6 pz Val( 3p) 1.92213 -0.34251 83 Cl 6 pz Ryd( 4p) 0.00044 0.50600 84 Cl 6 dxy Ryd( 3d) 0.00302 0.93638 85 Cl 6 dxz Ryd( 3d) 0.00033 0.85466 86 Cl 6 dyz Ryd( 3d) 0.00133 0.86333 87 Cl 6 dx2y2 Ryd( 3d) 0.00240 0.90445 88 Cl 6 dz2 Ryd( 3d) 0.00121 0.89000 89 Al 7 S Cor( 1S) 2.00000 -55.58461 90 Al 7 S Cor( 2S) 1.99963 -4.78832 91 Al 7 S Val( 3S) 0.63824 -0.23636 92 Al 7 S Ryd( 4S) 0.00157 0.19022 93 Al 7 px Cor( 2p) 1.99996 -2.79625 94 Al 7 px Val( 3p) 0.33124 -0.03824 95 Al 7 px Ryd( 4p) 0.00691 0.18914 96 Al 7 py Cor( 2p) 1.99995 -2.79763 97 Al 7 py Val( 3p) 0.33086 -0.04190 98 Al 7 py Ryd( 4p) 0.00577 0.20559 99 Al 7 pz Cor( 2p) 1.99994 -2.80050 100 Al 7 pz Val( 3p) 0.32321 -0.05252 101 Al 7 pz Ryd( 4p) 0.00532 0.18552 102 Al 7 dxy Ryd( 3d) 0.01470 0.55122 103 Al 7 dxz Ryd( 3d) 0.01024 0.48004 104 Al 7 dyz Ryd( 3d) 0.01117 0.51565 105 Al 7 dx2y2 Ryd( 3d) 0.01368 0.62111 106 Al 7 dz2 Ryd( 3d) 0.00524 0.51755 107 Al 8 S Cor( 1S) 2.00000 -55.58461 108 Al 8 S Cor( 2S) 1.99963 -4.78832 109 Al 8 S Val( 3S) 0.63824 -0.23636 110 Al 8 S Ryd( 4S) 0.00157 0.19022 111 Al 8 px Cor( 2p) 1.99996 -2.79625 112 Al 8 px Val( 3p) 0.33124 -0.03824 113 Al 8 px Ryd( 4p) 0.00691 0.18914 114 Al 8 py Cor( 2p) 1.99995 -2.79763 115 Al 8 py Val( 3p) 0.33086 -0.04190 116 Al 8 py Ryd( 4p) 0.00577 0.20559 117 Al 8 pz Cor( 2p) 1.99994 -2.80050 118 Al 8 pz Val( 3p) 0.32321 -0.05252 119 Al 8 pz Ryd( 4p) 0.00532 0.18552 120 Al 8 dxy Ryd( 3d) 0.01470 0.55122 121 Al 8 dxz Ryd( 3d) 0.01024 0.48004 122 Al 8 dyz Ryd( 3d) 0.01117 0.51565 123 Al 8 dx2y2 Ryd( 3d) 0.01368 0.62111 124 Al 8 dz2 Ryd( 3d) 0.00524 0.51755 [ 56 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Cl 1 -0.48810 9.99968 7.47750 0.01092 17.48810 Cl 2 -0.48810 9.99968 7.47750 0.01092 17.48810 Br 3 -0.32629 28.00000 7.32566 0.00063 35.32629 Br 4 -0.32629 28.00000 7.32566 0.00063 35.32629 Cl 5 -0.48800 9.99968 7.47740 0.01092 17.48800 Cl 6 -0.48800 9.99968 7.47740 0.01092 17.48800 Al 7 1.30239 9.99947 1.62354 0.07460 11.69761 Al 8 1.30239 9.99947 1.62354 0.07460 11.69761 ======================================================================= * 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 ---------------------------------------------------------------------------- Cl 1 [core]3S( 1.89)3p( 5.59)3d( 0.01) Cl 2 [core]3S( 1.89)3p( 5.59)3d( 0.01) Br 3 [core]4S( 1.87)4p( 5.46) Br 4 [core]4S( 1.87)4p( 5.46) Cl 5 [core]3S( 1.89)3p( 5.59)3d( 0.01) Cl 6 [core]3S( 1.89)3p( 5.59)3d( 0.01) Al 7 [core]3S( 0.64)3p( 0.99)3d( 0.06)4p( 0.02) Al 8 [core]3S( 0.64)3p( 0.99)3d( 0.06)4p( 0.02) 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) 1.90 162.95528 1.04472 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 46.95763 ( 97.828% of 48) ================== ============================ Total Lewis 162.95528 ( 99.363% of 164) ----------------------------------------------------- Valence non-Lewis 0.86390 ( 0.527% of 164) Rydberg non-Lewis 0.18082 ( 0.110% of 164) ================== ============================ Total non-Lewis 1.04472 ( 0.637% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97622) BD ( 1)Cl 1 -Al 8 ( 82.79%) 0.9099*Cl 1 s( 29.20%)p 2.41( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 -0.5404 -0.0071 0.0000 0.8380 -0.0255 0.0000 0.0481 -0.0042 0.0000 0.0000 0.0000 -0.0056 0.0000 0.0000 -0.0448 0.0256 ( 17.21%) 0.4148*Al 8 s( 30.44%)p 2.20( 66.94%)d 0.09( 2.63%) 0.0000 0.0000 -0.5514 0.0176 0.0000 -0.8162 -0.0480 0.0000 -0.0288 -0.0031 0.0000 0.0000 0.0000 -0.0323 0.0000 0.0000 -0.1427 0.0697 2. (1.97622) BD ( 1)Cl 2 -Al 7 ( 82.79%) 0.9099*Cl 2 s( 29.20%)p 2.41( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5404 0.0071 0.0000 0.8380 -0.0255 0.0000 0.0481 -0.0042 0.0000 0.0000 0.0000 0.0056 0.0000 0.0000 0.0448 -0.0256 ( 17.21%) 0.4148*Al 7 s( 30.44%)p 2.20( 66.94%)d 0.09( 2.63%) 0.0000 0.0000 0.5514 -0.0176 0.0000 -0.8162 -0.0480 0.0000 -0.0288 -0.0031 0.0000 0.0000 0.0000 0.0323 0.0000 0.0000 0.1427 -0.0697 3. (1.96182) BD ( 1)Br 3 -Al 7 ( 85.60%) 0.9252*Br 3 s( 18.74%)p 4.34( 81.26%) 0.4329 -0.0028 -0.3908 0.0010 0.5893 -0.0014 -0.5591 -0.0057 ( 14.40%) 0.3794*Al 7 s( 19.56%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 -0.0007 0.4416 0.0251 -0.0001 0.3004 0.0059 0.0002 -0.4522 -0.0089 0.0002 0.6907 0.0416 -0.0763 0.0806 -0.1215 -0.0321 0.0515 4. (1.96182) BD ( 1)Br 3 -Al 8 ( 85.60%) 0.9252*Br 3 s( 18.74%)p 4.34( 81.26%) -0.4329 0.0028 -0.3908 0.0010 0.5893 -0.0014 0.5591 0.0057 ( 14.40%) 0.3794*Al 8 s( 19.56%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 0.0007 -0.4416 -0.0251 -0.0001 0.3004 0.0059 0.0002 -0.4522 -0.0089 -0.0002 -0.6907 -0.0416 0.0763 0.0806 -0.1215 0.0321 -0.0515 5. (1.96182) BD ( 1)Br 4 -Al 7 ( 85.60%) 0.9252*Br 4 s( 18.74%)p 4.34( 81.26%) 0.4329 -0.0028 -0.3908 0.0010 0.5893 -0.0014 0.5591 0.0057 ( 14.40%) 0.3794*Al 7 s( 19.56%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 -0.0007 0.4416 0.0251 -0.0001 0.3004 0.0059 0.0002 -0.4522 -0.0089 -0.0002 -0.6907 -0.0416 -0.0763 -0.0806 0.1215 -0.0321 0.0515 6. (1.96182) BD ( 1)Br 4 -Al 8 ( 85.60%) 0.9252*Br 4 s( 18.74%)p 4.34( 81.26%) -0.4329 0.0028 -0.3908 0.0010 0.5893 -0.0014 -0.5591 -0.0057 ( 14.40%) 0.3794*Al 8 s( 19.56%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 0.0007 -0.4416 -0.0251 -0.0001 0.3004 0.0059 0.0002 -0.4522 -0.0089 0.0002 0.6907 0.0416 0.0763 -0.0806 0.1215 0.0321 -0.0515 7. (1.97622) BD ( 1)Cl 5 -Al 8 ( 82.79%) 0.9099*Cl 5 s( 29.20%)p 2.42( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5404 0.0071 0.0000 0.3685 -0.0138 0.0000 0.7542 -0.0219 0.0000 0.0000 0.0000 0.0359 0.0000 0.0000 -0.0274 -0.0256 ( 17.21%) 0.4149*Al 8 s( 30.45%)p 2.20( 66.93%)d 0.09( 2.63%) 0.0000 0.0000 0.5515 -0.0176 0.0000 -0.3428 -0.0214 0.0000 -0.7412 -0.0430 0.0000 0.0000 0.0000 0.1245 0.0000 0.0000 -0.0768 -0.0697 8. (1.97622) BD ( 1)Cl 6 -Al 7 ( 82.79%) 0.9099*Cl 6 s( 29.20%)p 2.42( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 -0.5404 -0.0071 0.0000 0.3685 -0.0138 0.0000 0.7542 -0.0219 0.0000 0.0000 0.0000 -0.0359 0.0000 0.0000 0.0274 0.0256 ( 17.21%) 0.4149*Al 7 s( 30.45%)p 2.20( 66.93%)d 0.09( 2.63%) 0.0000 0.0000 -0.5515 0.0176 0.0000 -0.3428 -0.0214 0.0000 -0.7412 -0.0430 0.0000 0.0000 0.0000 -0.1245 0.0000 0.0000 0.0768 0.0697 9. (2.00000) CR ( 1)Cl 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. (1.99977) CR ( 2)Cl 1 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 11. (1.99994) CR ( 3)Cl 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99998) CR ( 4)Cl 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. (1.99999) CR ( 5)Cl 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)Cl 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99977) CR ( 2)Cl 2 s(100.00%)p 0.00( 0.00%) 0.0000 1.0000 0.0003 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 16. (1.99994) CR ( 3)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99998) CR ( 4)Cl 2 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. (1.99999) CR ( 5)Cl 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 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. (1.99977) 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 0.0000 0.0000 1.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 23. (1.99999) 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 0.0000 0.0000 -1.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 28. (1.99999) 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)Al 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. (1.99962) CR ( 2)Al 7 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0007 0.0000 0.0000 0.0004 0.0000 0.0000 -0.0007 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 31. (1.99996) CR ( 3)Al 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)Al 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 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. (1.99993) CR ( 5)Al 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 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 34. (2.00000) CR ( 1)Al 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. (1.99962) CR ( 2)Al 8 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0007 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0007 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0001 36. (1.99996) CR ( 3)Al 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)Al 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 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. (1.99993) CR ( 5)Al 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 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 39. (1.98280) LP ( 1)Cl 1 s( 70.65%)p 0.42( 29.33%)d 0.00( 0.02%) 0.0000 -0.0004 0.8405 -0.0040 0.0002 0.5366 -0.0095 0.0000 0.0724 -0.0008 0.0000 0.0000 0.0000 -0.0026 0.0000 0.0000 -0.0126 0.0075 40. (1.93053) LP ( 2)Cl 1 s( 0.12%)p99.99( 99.80%)d 0.65( 0.08%) 0.0000 0.0000 0.0350 0.0005 0.0000 0.0797 0.0011 0.0000 -0.9957 -0.0109 0.0000 0.0000 0.0000 0.0281 0.0000 0.0000 -0.0031 0.0003 41. (1.92402) LP ( 3)Cl 1 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 -0.0284 -0.0021 0.0000 0.0000 42. (1.98280) LP ( 1)Cl 2 s( 70.65%)p 0.42( 29.33%)d 0.00( 0.02%) 0.0000 -0.0004 0.8405 -0.0040 -0.0002 -0.5366 0.0095 0.0000 -0.0724 0.0008 0.0000 0.0000 0.0000 -0.0026 0.0000 0.0000 -0.0126 0.0075 43. (1.93053) LP ( 2)Cl 2 s( 0.12%)p99.99( 99.80%)d 0.65( 0.08%) 0.0000 0.0000 0.0350 0.0005 0.0000 -0.0797 -0.0011 0.0000 0.9957 0.0109 0.0000 0.0000 0.0000 0.0281 0.0000 0.0000 -0.0031 0.0003 44. (1.92402) LP ( 3)Cl 2 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 0.0284 0.0021 0.0000 0.0000 45. (1.97898) LP ( 1)Br 3 s( 62.52%)p 0.60( 37.48%) 0.7907 0.0033 0.0000 0.0000 0.0000 0.0000 0.6122 -0.0008 46. (1.94912) LP ( 2)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.8334 -0.0015 0.5527 -0.0010 0.0000 0.0000 47. (1.97898) LP ( 1)Br 4 s( 62.52%)p 0.60( 37.48%) 0.7907 0.0033 0.0000 0.0000 0.0000 0.0000 -0.6122 0.0008 48. (1.94912) LP ( 2)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.8334 -0.0015 0.5527 -0.0010 0.0000 0.0000 49. (1.98280) LP ( 1)Cl 5 s( 70.65%)p 0.42( 29.33%)d 0.00( 0.02%) 0.0000 -0.0004 0.8405 -0.0040 -0.0001 -0.2748 0.0044 -0.0002 -0.4665 0.0085 0.0000 0.0000 0.0000 -0.0108 0.0000 0.0000 0.0070 0.0075 50. (1.93050) LP ( 2)Cl 5 s( 0.13%)p99.99( 99.79%)d 0.64( 0.08%) 0.0000 0.0000 0.0354 0.0005 0.0000 0.8873 0.0096 0.0000 -0.4589 -0.0052 0.0000 0.0000 0.0000 0.0174 0.0000 0.0000 0.0222 0.0003 51. (1.92399) 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 0.0129 0.0254 0.0000 0.0000 52. (1.98280) LP ( 1)Cl 6 s( 70.65%)p 0.42( 29.33%)d 0.00( 0.02%) 0.0000 -0.0004 0.8405 -0.0040 0.0001 0.2748 -0.0044 0.0002 0.4665 -0.0085 0.0000 0.0000 0.0000 -0.0108 0.0000 0.0000 0.0070 0.0075 53. (1.93050) LP ( 2)Cl 6 s( 0.13%)p99.99( 99.79%)d 0.64( 0.08%) 0.0000 0.0000 0.0354 0.0005 0.0000 -0.8873 -0.0096 0.0000 0.4589 0.0052 0.0000 0.0000 0.0000 0.0174 0.0000 0.0000 0.0222 0.0003 54. (1.92399) 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 -0.0129 -0.0254 0.0000 0.0000 55. (0.00044) RY*( 1)Cl 1 s( 68.03%)p 0.33( 22.40%)d 0.14( 9.56%) 0.0000 0.0000 -0.0015 0.8248 0.0000 0.0074 -0.4642 0.0000 -0.0054 0.0921 0.0000 0.0000 0.0000 -0.1397 0.0000 0.0000 0.2739 -0.0331 56. (0.00015) RY*( 2)Cl 1 s( 1.03%)p66.83( 69.03%)d28.99( 29.94%) 0.0000 0.0000 -0.0016 0.1016 0.0000 0.0084 0.2642 0.0000 -0.0058 -0.7876 0.0000 0.0000 0.0000 -0.5303 0.0000 0.0000 0.1334 -0.0182 57. (0.00015) RY*( 3)Cl 1 s( 0.00%)p 1.00( 89.83%)d 0.11( 10.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0187 0.9476 0.0000 -0.2538 0.1930 0.0000 0.0000 58. (0.00012) RY*( 4)Cl 1 s( 0.10%)p99.99( 42.74%)d99.99( 57.16%) 0.0000 0.0000 0.0001 0.0312 0.0000 -0.0040 -0.2849 0.0000 0.0266 -0.5878 0.0000 0.0000 0.0000 0.7366 0.0000 0.0000 -0.0233 -0.1688 59. (0.00009) RY*( 5)Cl 1 s( 0.00%)p 1.00( 8.99%)d10.13( 91.01%) 60. (0.00005) RY*( 6)Cl 1 s( 2.05%)p17.97( 36.88%)d29.76( 61.07%) 61. (0.00001) RY*( 7)Cl 1 s( 0.00%)p 1.00( 1.26%)d78.34( 98.74%) 62. (0.00001) RY*( 8)Cl 1 s( 27.14%)p 0.85( 22.98%)d 1.84( 49.88%) 63. (0.00001) RY*( 9)Cl 1 s( 1.67%)p 3.78( 6.31%)d55.13( 92.02%) 64. (0.00044) RY*( 1)Cl 2 s( 68.03%)p 0.33( 22.40%)d 0.14( 9.56%) 0.0000 0.0000 -0.0015 0.8248 0.0000 -0.0074 0.4642 0.0000 0.0054 -0.0921 0.0000 0.0000 0.0000 -0.1397 0.0000 0.0000 0.2739 -0.0331 65. (0.00015) RY*( 2)Cl 2 s( 1.03%)p66.83( 69.03%)d28.99( 29.94%) 0.0000 0.0000 -0.0016 0.1016 0.0000 -0.0084 -0.2642 0.0000 0.0058 0.7876 0.0000 0.0000 0.0000 -0.5303 0.0000 0.0000 0.1334 -0.0182 66. (0.00015) RY*( 3)Cl 2 s( 0.00%)p 1.00( 89.83%)d 0.11( 10.17%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0187 0.9476 0.0000 0.2538 -0.1930 0.0000 0.0000 67. (0.00012) RY*( 4)Cl 2 s( 0.10%)p99.99( 42.74%)d99.99( 57.16%) 0.0000 0.0000 0.0001 0.0312 0.0000 0.0040 0.2849 0.0000 -0.0266 0.5878 0.0000 0.0000 0.0000 0.7366 0.0000 0.0000 -0.0233 -0.1688 68. (0.00009) RY*( 5)Cl 2 s( 0.00%)p 1.00( 8.99%)d10.13( 91.01%) 69. (0.00005) RY*( 6)Cl 2 s( 2.05%)p17.97( 36.88%)d29.76( 61.07%) 70. (0.00001) RY*( 7)Cl 2 s( 0.00%)p 1.00( 1.26%)d78.34( 98.74%) 71. (0.00001) RY*( 8)Cl 2 s( 27.14%)p 0.85( 22.98%)d 1.84( 49.88%) 72. (0.00001) RY*( 9)Cl 2 s( 1.67%)p 3.78( 6.31%)d55.13( 92.02%) 73. (0.00026) RY*( 1)Br 3 s( 35.89%)p 1.79( 64.11%) -0.0046 0.5990 0.0000 0.0000 0.0000 0.0000 0.0016 -0.8007 74. (0.00013) RY*( 2)Br 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0015 0.8335 0.0010 0.5525 0.0000 0.0000 75. (0.00008) RY*( 3)Br 3 s( 0.00%)p 1.00(100.00%) 76. (0.00000) RY*( 4)Br 3 s( 64.11%)p 0.56( 35.89%) 77. (0.00026) RY*( 1)Br 4 s( 35.89%)p 1.79( 64.11%) -0.0046 0.5990 0.0000 0.0000 0.0000 0.0000 -0.0016 0.8007 78. (0.00013) RY*( 2)Br 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0015 0.8335 0.0010 0.5525 0.0000 0.0000 79. (0.00008) RY*( 3)Br 4 s( 0.00%)p 1.00(100.00%) 80. (0.00000) RY*( 4)Br 4 s( 64.11%)p 0.56( 35.89%) 81. (0.00044) RY*( 1)Cl 5 s( 68.05%)p 0.33( 22.35%)d 0.14( 9.60%) 0.0000 0.0000 -0.0015 0.8249 0.0000 0.0021 0.0956 0.0000 -0.0089 0.4628 0.0000 0.0000 0.0000 0.0969 0.0000 0.0000 -0.2925 -0.0331 82. (0.00015) RY*( 2)Cl 5 s( 1.02%)p68.25( 69.45%)d29.02( 29.53%) 0.0000 0.0000 -0.0016 0.1009 0.0000 0.0021 0.6267 0.0000 -0.0099 -0.5492 0.0000 0.0000 0.0000 -0.2748 0.0000 0.0000 -0.4684 -0.0186 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 -0.0794 0.3099 0.0000 0.0000 84. (0.00012) RY*( 4)Cl 5 s( 0.10%)p99.99( 42.32%)d99.99( 57.57%) 0.0000 0.0000 0.0001 0.0320 0.0000 -0.0230 0.6490 0.0000 0.0140 0.0367 0.0000 0.0000 0.0000 0.5006 0.0000 0.0000 0.5447 -0.1687 85. (0.00009) RY*( 5)Cl 5 s( 0.00%)p 1.00( 9.05%)d10.04( 90.95%) 86. (0.00005) RY*( 6)Cl 5 s( 2.05%)p18.02( 36.87%)d29.85( 61.08%) 87. (0.00002) RY*( 7)Cl 5 s( 25.08%)p 1.14( 28.59%)d 1.85( 46.33%) 88. (0.00001) RY*( 8)Cl 5 s( 0.00%)p 1.00( 1.26%)d78.29( 98.74%) 89. (0.00000) RY*( 9)Cl 5 s( 3.72%)p 0.21( 0.77%)d25.67( 95.51%) 90. (0.00044) RY*( 1)Cl 6 s( 68.05%)p 0.33( 22.35%)d 0.14( 9.60%) 0.0000 0.0000 -0.0015 0.8249 0.0000 -0.0021 -0.0956 0.0000 0.0089 -0.4628 0.0000 0.0000 0.0000 0.0969 0.0000 0.0000 -0.2925 -0.0331 91. (0.00015) RY*( 2)Cl 6 s( 1.02%)p68.25( 69.45%)d29.02( 29.53%) 0.0000 0.0000 -0.0016 0.1009 0.0000 -0.0021 -0.6267 0.0000 0.0099 0.5492 0.0000 0.0000 0.0000 -0.2748 0.0000 0.0000 -0.4684 -0.0186 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 0.0794 -0.3099 0.0000 0.0000 93. (0.00012) RY*( 4)Cl 6 s( 0.10%)p99.99( 42.32%)d99.99( 57.57%) 0.0000 0.0000 0.0001 0.0320 0.0000 0.0230 -0.6490 0.0000 -0.0140 -0.0367 0.0000 0.0000 0.0000 0.5006 0.0000 0.0000 0.5447 -0.1687 94. (0.00009) RY*( 5)Cl 6 s( 0.00%)p 1.00( 9.05%)d10.04( 90.95%) 95. (0.00005) RY*( 6)Cl 6 s( 2.05%)p18.02( 36.87%)d29.85( 61.08%) 96. (0.00002) RY*( 7)Cl 6 s( 25.08%)p 1.14( 28.59%)d 1.85( 46.33%) 97. (0.00001) RY*( 8)Cl 6 s( 0.00%)p 1.00( 1.26%)d78.29( 98.74%) 98. (0.00000) RY*( 9)Cl 6 s( 3.72%)p 0.21( 0.77%)d25.67( 95.51%) 99. (0.02350) RY*( 1)Al 7 s( 0.35%)p42.31( 14.92%)d99.99( 84.72%) 0.0000 0.0000 0.0347 0.0482 0.0000 -0.1099 0.1836 0.0000 0.1652 -0.2760 0.0000 0.0000 0.0000 -0.7999 0.0000 0.0000 -0.3367 0.3065 100. (0.02118) RY*( 2)Al 7 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 -0.4956 0.7468 0.0000 0.0000 101. (0.01920) RY*( 3)Al 7 s( 0.00%)p 1.00( 32.28%)d 2.10( 67.72%) 0.0000 0.0000 0.0001 0.0003 0.0000 0.1442 -0.4506 0.0000 0.0959 -0.2997 0.0000 0.0000 0.0000 -0.3192 0.0000 0.0000 0.7585 0.0002 102. (0.00952) RY*( 4)Al 7 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 0.0001 0.0000 0.8332 0.5530 0.0000 0.0000 103. (0.00410) RY*( 5)Al 7 s( 2.01%)p29.52( 59.20%)d19.34( 38.80%) 0.0000 0.0000 0.0116 0.1411 0.0000 0.0204 0.7681 0.0000 0.0294 0.0270 0.0000 0.0000 0.0000 0.1030 0.0000 0.0000 0.5026 0.3532 104. (0.00410) RY*( 6)Al 7 s( 3.12%)p16.93( 52.85%)d14.11( 44.03%) 0.0000 0.0000 0.0145 0.1761 0.0000 -0.0313 -0.1588 0.0000 -0.0010 -0.7087 0.0000 0.0000 0.0000 0.4650 0.0000 0.0000 -0.1728 0.4408 105. (0.00324) RY*( 7)Al 7 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 -0.2172 0.3272 0.0000 0.0000 106. (0.00204) RY*( 8)Al 7 s( 1.18%)p39.77( 47.02%)d43.81( 51.80%) 0.0000 0.0000 0.0109 0.1082 0.0000 -0.0367 -0.3777 0.0000 0.0553 0.5685 0.0000 0.0000 0.0000 0.0139 0.0000 0.0000 0.0058 0.7195 107. (0.00101) RY*( 9)Al 7 s( 93.33%)p 0.01( 0.89%)d 0.06( 5.78%) 0.0000 0.0000 -0.0102 0.9660 0.0000 -0.0119 -0.0508 0.0000 0.0179 0.0766 0.0000 0.0000 0.0000 -0.0545 0.0000 0.0000 -0.0231 -0.2330 108. (0.02350) RY*( 1)Al 8 s( 0.35%)p42.31( 14.92%)d99.99( 84.72%) 0.0000 0.0000 0.0347 0.0482 0.0000 0.1099 -0.1836 0.0000 -0.1652 0.2760 0.0000 0.0000 0.0000 -0.7999 0.0000 0.0000 -0.3367 0.3065 109. (0.02118) RY*( 2)Al 8 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 -0.4956 0.7468 0.0000 0.0000 110. (0.01920) RY*( 3)Al 8 s( 0.00%)p 1.00( 32.28%)d 2.10( 67.72%) 0.0000 0.0000 0.0001 0.0003 0.0000 -0.1442 0.4506 0.0000 -0.0959 0.2997 0.0000 0.0000 0.0000 -0.3192 0.0000 0.0000 0.7585 0.0002 111. (0.00952) RY*( 4)Al 8 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 -0.0001 0.0000 0.8332 0.5530 0.0000 0.0000 112. (0.00410) RY*( 5)Al 8 s( 2.01%)p29.52( 59.20%)d19.34( 38.80%) 0.0000 0.0000 0.0116 0.1411 0.0000 -0.0204 -0.7681 0.0000 -0.0294 -0.0270 0.0000 0.0000 0.0000 0.1030 0.0000 0.0000 0.5026 0.3532 113. (0.00410) RY*( 6)Al 8 s( 3.12%)p16.93( 52.85%)d14.11( 44.03%) 0.0000 0.0000 0.0145 0.1761 0.0000 0.0313 0.1588 0.0000 0.0010 0.7087 0.0000 0.0000 0.0000 0.4650 0.0000 0.0000 -0.1728 0.4408 114. (0.00324) RY*( 7)Al 8 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 0.2172 -0.3272 0.0000 0.0000 115. (0.00204) RY*( 8)Al 8 s( 1.18%)p39.77( 47.02%)d43.81( 51.80%) 0.0000 0.0000 0.0109 0.1082 0.0000 0.0367 0.3777 0.0000 -0.0553 -0.5685 0.0000 0.0000 0.0000 0.0139 0.0000 0.0000 0.0058 0.7195 116. (0.00101) RY*( 9)Al 8 s( 93.33%)p 0.01( 0.89%)d 0.06( 5.78%) 0.0000 0.0000 -0.0102 0.9660 0.0000 0.0119 0.0508 0.0000 -0.0179 -0.0766 0.0000 0.0000 0.0000 -0.0545 0.0000 0.0000 -0.0231 -0.2330 117. (0.08078) BD*( 1)Cl 1 -Al 8 ( 17.21%) 0.4148*Cl 1 s( 29.20%)p 2.41( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5404 0.0071 0.0000 -0.8380 0.0255 0.0000 -0.0481 0.0042 0.0000 0.0000 0.0000 0.0056 0.0000 0.0000 0.0448 -0.0256 ( 82.79%) -0.9099*Al 8 s( 30.44%)p 2.20( 66.94%)d 0.09( 2.63%) 0.0000 0.0000 0.5514 -0.0176 0.0000 0.8162 0.0480 0.0000 0.0288 0.0031 0.0000 0.0000 0.0000 0.0323 0.0000 0.0000 0.1427 -0.0697 118. (0.08078) BD*( 1)Cl 2 -Al 7 ( 17.21%) 0.4148*Cl 2 s( 29.20%)p 2.41( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 -0.5404 -0.0071 0.0000 -0.8380 0.0255 0.0000 -0.0481 0.0042 0.0000 0.0000 0.0000 -0.0056 0.0000 0.0000 -0.0448 0.0256 ( 82.79%) -0.9099*Al 7 s( 30.44%)p 2.20( 66.94%)d 0.09( 2.63%) 0.0000 0.0000 -0.5514 0.0176 0.0000 0.8162 0.0480 0.0000 0.0288 0.0031 0.0000 0.0000 0.0000 -0.0323 0.0000 0.0000 -0.1427 0.0697 119. (0.13521) BD*( 1)Br 3 -Al 7 ( 14.40%) 0.3794*Br 3 s( 18.74%)p 4.34( 81.26%) -0.4329 0.0028 0.3908 -0.0010 -0.5893 0.0014 0.5591 0.0057 ( 85.60%) -0.9252*Al 7 s( 19.56%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 0.0007 -0.4416 -0.0251 0.0001 -0.3004 -0.0059 -0.0002 0.4522 0.0089 -0.0002 -0.6907 -0.0416 0.0763 -0.0806 0.1215 0.0321 -0.0515 120. (0.13521) BD*( 1)Br 3 -Al 8 ( 14.40%) 0.3794*Br 3 s( 18.74%)p 4.34( 81.26%) 0.4329 -0.0028 0.3908 -0.0010 -0.5893 0.0014 -0.5591 -0.0057 ( 85.60%) -0.9252*Al 8 s( 19.56%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 -0.0007 0.4416 0.0251 0.0001 -0.3004 -0.0059 -0.0002 0.4522 0.0089 0.0002 0.6907 0.0416 -0.0763 -0.0806 0.1215 -0.0321 0.0515 121. (0.13521) BD*( 1)Br 4 -Al 7 ( 14.40%) 0.3794*Br 4 s( 18.74%)p 4.34( 81.26%) -0.4329 0.0028 0.3908 -0.0010 -0.5893 0.0014 -0.5591 -0.0057 ( 85.60%) -0.9252*Al 7 s( 19.56%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 0.0007 -0.4416 -0.0251 0.0001 -0.3004 -0.0059 -0.0002 0.4522 0.0089 0.0002 0.6907 0.0416 0.0763 0.0806 -0.1215 0.0321 -0.0515 122. (0.13521) BD*( 1)Br 4 -Al 8 ( 14.40%) 0.3794*Br 4 s( 18.74%)p 4.34( 81.26%) 0.4329 -0.0028 0.3908 -0.0010 -0.5893 0.0014 0.5591 0.0057 ( 85.60%) -0.9252*Al 8 s( 19.56%)p 3.95( 77.36%)d 0.16( 3.08%) 0.0000 -0.0007 0.4416 0.0251 0.0001 -0.3004 -0.0059 -0.0002 0.4522 0.0089 -0.0002 -0.6907 -0.0416 -0.0763 0.0806 -0.1215 -0.0321 0.0515 123. (0.08075) BD*( 1)Cl 5 -Al 8 ( 17.21%) 0.4149*Cl 5 s( 29.20%)p 2.42( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 -0.5404 -0.0071 0.0000 -0.3685 0.0138 0.0000 -0.7542 0.0219 0.0000 0.0000 0.0000 -0.0359 0.0000 0.0000 0.0274 0.0256 ( 82.79%) -0.9099*Al 8 s( 30.45%)p 2.20( 66.93%)d 0.09( 2.63%) 0.0000 0.0000 -0.5515 0.0176 0.0000 0.3428 0.0214 0.0000 0.7412 0.0430 0.0000 0.0000 0.0000 -0.1245 0.0000 0.0000 0.0768 0.0697 124. (0.08075) BD*( 1)Cl 6 -Al 7 ( 17.21%) 0.4149*Cl 6 s( 29.20%)p 2.42( 70.53%)d 0.01( 0.27%) 0.0000 0.0000 0.5404 0.0071 0.0000 -0.3685 0.0138 0.0000 -0.7542 0.0219 0.0000 0.0000 0.0000 0.0359 0.0000 0.0000 -0.0274 -0.0256 ( 82.79%) -0.9099*Al 7 s( 30.45%)p 2.20( 66.93%)d 0.09( 2.63%) 0.0000 0.0000 0.5515 -0.0176 0.0000 0.3428 0.0214 0.0000 0.7412 0.0430 0.0000 0.0000 0.0000 0.1245 0.0000 0.0000 -0.0768 -0.0697 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)Cl 1 -Al 8 90.0 184.5 90.0 183.1 1.4 90.0 2.1 2.4 2. BD ( 1)Cl 2 -Al 7 90.0 4.5 90.0 3.1 1.4 90.0 182.1 2.4 3. BD ( 1)Br 3 -Al 7 135.8 123.6 128.7 123.6 7.2 37.1 303.6 7.1 4. BD ( 1)Br 3 -Al 8 135.8 303.6 128.7 303.6 7.2 37.1 123.6 7.1 5. BD ( 1)Br 4 -Al 7 44.2 123.6 51.3 123.6 7.2 142.9 303.6 7.1 6. BD ( 1)Br 4 -Al 8 44.2 303.6 51.3 303.6 7.2 142.9 123.6 7.1 7. BD ( 1)Cl 5 -Al 8 90.0 62.7 90.0 64.2 1.4 90.0 245.1 2.3 8. BD ( 1)Cl 6 -Al 7 90.0 242.7 90.0 244.2 1.4 90.0 65.1 2.3 39. LP ( 1)Cl 1 -- -- 90.0 7.7 -- -- -- -- 40. LP ( 2)Cl 1 -- -- 90.0 274.6 -- -- -- -- 41. LP ( 3)Cl 1 -- -- 0.0 0.0 -- -- -- -- 42. LP ( 1)Cl 2 -- -- 90.0 187.7 -- -- -- -- 43. LP ( 2)Cl 2 -- -- 90.0 94.6 -- -- -- -- 44. LP ( 3)Cl 2 -- -- 0.0 0.0 -- -- -- -- 45. LP ( 1)Br 3 -- -- 0.0 0.0 -- -- -- -- 46. LP ( 2)Br 3 -- -- 90.0 33.6 -- -- -- -- 47. LP ( 1)Br 4 -- -- 180.0 0.0 -- -- -- -- 48. LP ( 2)Br 4 -- -- 90.0 33.6 -- -- -- -- 49. LP ( 1)Cl 5 -- -- 90.0 239.5 -- -- -- -- 50. LP ( 2)Cl 5 -- -- 90.0 332.6 -- -- -- -- 51. LP ( 3)Cl 5 -- -- 0.0 0.0 -- -- -- -- 52. LP ( 1)Cl 6 -- -- 90.0 59.5 -- -- -- -- 53. LP ( 2)Cl 6 -- -- 90.0 152.6 -- -- -- -- 54. LP ( 3)Cl 6 -- -- 0.0 0.0 -- -- -- -- 119. BD*( 1)Br 3 -Al 7 135.8 123.6 128.7 123.6 7.2 37.1 303.6 7.1 120. BD*( 1)Br 3 -Al 8 135.8 303.6 128.7 303.6 7.2 37.1 123.6 7.1 121. BD*( 1)Br 4 -Al 7 44.2 123.6 51.3 123.6 7.2 142.9 303.6 7.1 122. BD*( 1)Br 4 -Al 8 44.2 303.6 51.3 303.6 7.2 142.9 123.6 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)Cl 1 -Al 8 /110. RY*( 3)Al 8 0.90 1.22 0.030 1. BD ( 1)Cl 1 -Al 8 /120. BD*( 1)Br 3 -Al 8 1.77 0.73 0.033 1. BD ( 1)Cl 1 -Al 8 /122. BD*( 1)Br 4 -Al 8 1.77 0.73 0.033 1. BD ( 1)Cl 1 -Al 8 /123. BD*( 1)Cl 5 -Al 8 0.85 0.83 0.024 2. BD ( 1)Cl 2 -Al 7 /101. RY*( 3)Al 7 0.90 1.22 0.030 2. BD ( 1)Cl 2 -Al 7 /119. BD*( 1)Br 3 -Al 7 1.77 0.73 0.033 2. BD ( 1)Cl 2 -Al 7 /121. BD*( 1)Br 4 -Al 7 1.77 0.73 0.033 2. BD ( 1)Cl 2 -Al 7 /124. BD*( 1)Cl 6 -Al 7 0.85 0.83 0.024 3. BD ( 1)Br 3 -Al 7 /117. BD*( 1)Cl 1 -Al 8 0.52 0.64 0.016 3. BD ( 1)Br 3 -Al 7 /118. BD*( 1)Cl 2 -Al 7 1.85 0.64 0.031 3. BD ( 1)Br 3 -Al 7 /120. BD*( 1)Br 3 -Al 8 0.63 0.54 0.017 3. BD ( 1)Br 3 -Al 7 /121. BD*( 1)Br 4 -Al 7 3.08 0.54 0.037 3. BD ( 1)Br 3 -Al 7 /122. BD*( 1)Br 4 -Al 8 2.10 0.54 0.031 3. BD ( 1)Br 3 -Al 7 /123. BD*( 1)Cl 5 -Al 8 0.53 0.64 0.017 3. BD ( 1)Br 3 -Al 7 /124. BD*( 1)Cl 6 -Al 7 1.84 0.64 0.031 4. BD ( 1)Br 3 -Al 8 /117. BD*( 1)Cl 1 -Al 8 1.85 0.64 0.031 4. BD ( 1)Br 3 -Al 8 /118. BD*( 1)Cl 2 -Al 7 0.52 0.64 0.016 4. BD ( 1)Br 3 -Al 8 /119. BD*( 1)Br 3 -Al 7 0.63 0.54 0.017 4. BD ( 1)Br 3 -Al 8 /121. BD*( 1)Br 4 -Al 7 2.10 0.54 0.031 4. BD ( 1)Br 3 -Al 8 /122. BD*( 1)Br 4 -Al 8 3.08 0.54 0.037 4. BD ( 1)Br 3 -Al 8 /123. BD*( 1)Cl 5 -Al 8 1.84 0.64 0.031 4. BD ( 1)Br 3 -Al 8 /124. BD*( 1)Cl 6 -Al 7 0.53 0.64 0.017 5. BD ( 1)Br 4 -Al 7 /117. BD*( 1)Cl 1 -Al 8 0.52 0.64 0.016 5. BD ( 1)Br 4 -Al 7 /118. BD*( 1)Cl 2 -Al 7 1.85 0.64 0.031 5. BD ( 1)Br 4 -Al 7 /119. BD*( 1)Br 3 -Al 7 3.08 0.54 0.037 5. BD ( 1)Br 4 -Al 7 /120. BD*( 1)Br 3 -Al 8 2.10 0.54 0.031 5. BD ( 1)Br 4 -Al 7 /122. BD*( 1)Br 4 -Al 8 0.63 0.54 0.017 5. BD ( 1)Br 4 -Al 7 /123. BD*( 1)Cl 5 -Al 8 0.53 0.64 0.017 5. BD ( 1)Br 4 -Al 7 /124. BD*( 1)Cl 6 -Al 7 1.84 0.64 0.031 6. BD ( 1)Br 4 -Al 8 /117. BD*( 1)Cl 1 -Al 8 1.85 0.64 0.031 6. BD ( 1)Br 4 -Al 8 /118. BD*( 1)Cl 2 -Al 7 0.52 0.64 0.016 6. BD ( 1)Br 4 -Al 8 /119. BD*( 1)Br 3 -Al 7 2.10 0.54 0.031 6. BD ( 1)Br 4 -Al 8 /120. BD*( 1)Br 3 -Al 8 3.08 0.54 0.037 6. BD ( 1)Br 4 -Al 8 /121. BD*( 1)Br 4 -Al 7 0.63 0.54 0.017 6. BD ( 1)Br 4 -Al 8 /123. BD*( 1)Cl 5 -Al 8 1.84 0.64 0.031 6. BD ( 1)Br 4 -Al 8 /124. BD*( 1)Cl 6 -Al 7 0.53 0.64 0.017 7. BD ( 1)Cl 5 -Al 8 /110. RY*( 3)Al 8 0.90 1.22 0.030 7. BD ( 1)Cl 5 -Al 8 /117. BD*( 1)Cl 1 -Al 8 0.85 0.83 0.024 7. BD ( 1)Cl 5 -Al 8 /120. BD*( 1)Br 3 -Al 8 1.77 0.73 0.033 7. BD ( 1)Cl 5 -Al 8 /122. BD*( 1)Br 4 -Al 8 1.77 0.73 0.033 8. BD ( 1)Cl 6 -Al 7 /101. RY*( 3)Al 7 0.90 1.22 0.030 8. BD ( 1)Cl 6 -Al 7 /118. BD*( 1)Cl 2 -Al 7 0.85 0.83 0.024 8. BD ( 1)Cl 6 -Al 7 /119. BD*( 1)Br 3 -Al 7 1.77 0.73 0.033 8. BD ( 1)Cl 6 -Al 7 /121. BD*( 1)Br 4 -Al 7 1.77 0.73 0.033 10. CR ( 2)Cl 1 /108. RY*( 1)Al 8 0.62 10.40 0.072 10. CR ( 2)Cl 1 /110. RY*( 3)Al 8 1.78 10.36 0.122 10. CR ( 2)Cl 1 /112. RY*( 5)Al 8 0.93 10.16 0.087 15. CR ( 2)Cl 2 / 99. RY*( 1)Al 7 0.62 10.40 0.072 15. CR ( 2)Cl 2 /101. RY*( 3)Al 7 1.78 10.36 0.122 15. CR ( 2)Cl 2 /103. RY*( 5)Al 7 0.93 10.16 0.087 20. CR ( 2)Cl 5 /108. RY*( 1)Al 8 0.61 10.40 0.072 20. CR ( 2)Cl 5 /110. RY*( 3)Al 8 1.78 10.36 0.122 20. CR ( 2)Cl 5 /113. RY*( 6)Al 8 0.89 10.17 0.085 25. CR ( 2)Cl 6 / 99. RY*( 1)Al 7 0.61 10.40 0.072 25. CR ( 2)Cl 6 /101. RY*( 3)Al 7 1.78 10.36 0.122 25. CR ( 2)Cl 6 /104. RY*( 6)Al 7 0.89 10.17 0.085 30. CR ( 2)Al 7 /120. BD*( 1)Br 3 -Al 8 0.60 4.79 0.049 30. CR ( 2)Al 7 /122. BD*( 1)Br 4 -Al 8 0.60 4.79 0.049 35. CR ( 2)Al 8 /119. BD*( 1)Br 3 -Al 7 0.60 4.79 0.049 35. CR ( 2)Al 8 /121. BD*( 1)Br 4 -Al 7 0.60 4.79 0.049 39. LP ( 1)Cl 1 /108. RY*( 1)Al 8 0.76 1.42 0.029 39. LP ( 1)Cl 1 /110. RY*( 3)Al 8 2.04 1.38 0.047 39. LP ( 1)Cl 1 /112. RY*( 5)Al 8 1.41 1.18 0.037 39. LP ( 1)Cl 1 /123. BD*( 1)Cl 5 -Al 8 1.10 0.99 0.030 40. LP ( 2)Cl 1 /108. RY*( 1)Al 8 2.55 0.87 0.043 40. LP ( 2)Cl 1 /110. RY*( 3)Al 8 0.51 0.83 0.019 40. LP ( 2)Cl 1 /113. RY*( 6)Al 8 0.88 0.64 0.022 40. LP ( 2)Cl 1 /120. BD*( 1)Br 3 -Al 8 3.30 0.34 0.031 40. LP ( 2)Cl 1 /122. BD*( 1)Br 4 -Al 8 3.30 0.34 0.031 40. LP ( 2)Cl 1 /123. BD*( 1)Cl 5 -Al 8 6.26 0.45 0.047 41. LP ( 3)Cl 1 /109. RY*( 2)Al 8 1.92 0.84 0.036 41. LP ( 3)Cl 1 /111. RY*( 4)Al 8 2.02 0.79 0.036 41. LP ( 3)Cl 1 /120. BD*( 1)Br 3 -Al 8 6.71 0.34 0.044 41. LP ( 3)Cl 1 /122. BD*( 1)Br 4 -Al 8 6.71 0.34 0.044 42. LP ( 1)Cl 2 / 99. RY*( 1)Al 7 0.76 1.42 0.029 42. LP ( 1)Cl 2 /101. RY*( 3)Al 7 2.04 1.38 0.047 42. LP ( 1)Cl 2 /103. RY*( 5)Al 7 1.41 1.18 0.037 42. LP ( 1)Cl 2 /124. BD*( 1)Cl 6 -Al 7 1.10 0.99 0.030 43. LP ( 2)Cl 2 / 99. RY*( 1)Al 7 2.55 0.87 0.043 43. LP ( 2)Cl 2 /101. RY*( 3)Al 7 0.51 0.83 0.019 43. LP ( 2)Cl 2 /104. RY*( 6)Al 7 0.88 0.64 0.022 43. LP ( 2)Cl 2 /119. BD*( 1)Br 3 -Al 7 3.30 0.34 0.031 43. LP ( 2)Cl 2 /121. BD*( 1)Br 4 -Al 7 3.30 0.34 0.031 43. LP ( 2)Cl 2 /124. BD*( 1)Cl 6 -Al 7 6.26 0.45 0.047 44. LP ( 3)Cl 2 /100. RY*( 2)Al 7 1.92 0.84 0.036 44. LP ( 3)Cl 2 /102. RY*( 4)Al 7 2.02 0.79 0.036 44. LP ( 3)Cl 2 /119. BD*( 1)Br 3 -Al 7 6.71 0.34 0.044 44. LP ( 3)Cl 2 /121. BD*( 1)Br 4 -Al 7 6.71 0.34 0.044 45. LP ( 1)Br 3 / 73. RY*( 1)Br 3 0.93 8.96 0.082 45. LP ( 1)Br 3 / 76. RY*( 4)Br 3 0.94 11.90 0.095 45. LP ( 1)Br 3 /100. RY*( 2)Al 7 1.31 1.10 0.034 45. LP ( 1)Br 3 /109. RY*( 2)Al 8 1.31 1.10 0.034 46. LP ( 2)Br 3 /117. BD*( 1)Cl 1 -Al 8 2.66 0.46 0.031 46. LP ( 2)Br 3 /118. BD*( 1)Cl 2 -Al 7 2.66 0.46 0.031 46. LP ( 2)Br 3 /123. BD*( 1)Cl 5 -Al 8 2.66 0.46 0.031 46. LP ( 2)Br 3 /124. BD*( 1)Cl 6 -Al 7 2.66 0.46 0.031 47. LP ( 1)Br 4 / 77. RY*( 1)Br 4 0.93 8.96 0.082 47. LP ( 1)Br 4 / 80. RY*( 4)Br 4 0.94 11.90 0.095 47. LP ( 1)Br 4 /100. RY*( 2)Al 7 1.31 1.10 0.034 47. LP ( 1)Br 4 /109. RY*( 2)Al 8 1.31 1.10 0.034 48. LP ( 2)Br 4 /117. BD*( 1)Cl 1 -Al 8 2.66 0.46 0.031 48. LP ( 2)Br 4 /118. BD*( 1)Cl 2 -Al 7 2.66 0.46 0.031 48. LP ( 2)Br 4 /123. BD*( 1)Cl 5 -Al 8 2.66 0.46 0.031 48. LP ( 2)Br 4 /124. BD*( 1)Cl 6 -Al 7 2.66 0.46 0.031 49. LP ( 1)Cl 5 /108. RY*( 1)Al 8 0.76 1.42 0.029 49. LP ( 1)Cl 5 /110. RY*( 3)Al 8 2.04 1.38 0.047 49. LP ( 1)Cl 5 /113. RY*( 6)Al 8 1.32 1.19 0.035 49. LP ( 1)Cl 5 /117. BD*( 1)Cl 1 -Al 8 1.10 0.99 0.030 50. LP ( 2)Cl 5 /108. RY*( 1)Al 8 2.55 0.87 0.043 50. LP ( 2)Cl 5 /110. RY*( 3)Al 8 0.50 0.83 0.018 50. LP ( 2)Cl 5 /112. RY*( 5)Al 8 0.88 0.63 0.021 50. LP ( 2)Cl 5 /117. BD*( 1)Cl 1 -Al 8 6.26 0.45 0.047 50. LP ( 2)Cl 5 /120. BD*( 1)Br 3 -Al 8 3.30 0.34 0.031 50. LP ( 2)Cl 5 /122. BD*( 1)Br 4 -Al 8 3.30 0.34 0.031 51. LP ( 3)Cl 5 /109. RY*( 2)Al 8 1.93 0.84 0.036 51. LP ( 3)Cl 5 /111. RY*( 4)Al 8 2.02 0.79 0.036 51. LP ( 3)Cl 5 /120. BD*( 1)Br 3 -Al 8 6.71 0.34 0.044 51. LP ( 3)Cl 5 /122. BD*( 1)Br 4 -Al 8 6.71 0.34 0.044 52. LP ( 1)Cl 6 / 99. RY*( 1)Al 7 0.76 1.42 0.029 52. LP ( 1)Cl 6 /101. RY*( 3)Al 7 2.04 1.38 0.047 52. LP ( 1)Cl 6 /104. RY*( 6)Al 7 1.32 1.19 0.035 52. LP ( 1)Cl 6 /118. BD*( 1)Cl 2 -Al 7 1.10 0.99 0.030 53. LP ( 2)Cl 6 / 99. RY*( 1)Al 7 2.55 0.87 0.043 53. LP ( 2)Cl 6 /101. RY*( 3)Al 7 0.50 0.83 0.018 53. LP ( 2)Cl 6 /103. RY*( 5)Al 7 0.88 0.63 0.021 53. LP ( 2)Cl 6 /118. BD*( 1)Cl 2 -Al 7 6.26 0.45 0.047 53. LP ( 2)Cl 6 /119. BD*( 1)Br 3 -Al 7 3.30 0.34 0.031 53. LP ( 2)Cl 6 /121. BD*( 1)Br 4 -Al 7 3.30 0.34 0.031 54. LP ( 3)Cl 6 /100. RY*( 2)Al 7 1.93 0.84 0.036 54. LP ( 3)Cl 6 /102. RY*( 4)Al 7 2.02 0.79 0.036 54. LP ( 3)Cl 6 /119. BD*( 1)Br 3 -Al 7 6.71 0.34 0.044 54. LP ( 3)Cl 6 /121. BD*( 1)Br 4 -Al 7 6.71 0.34 0.044 119. BD*( 1)Br 3 -Al 7 / 73. RY*( 1)Br 3 0.89 8.36 0.295 119. BD*( 1)Br 3 -Al 7 / 76. RY*( 4)Br 3 0.72 11.30 0.310 119. BD*( 1)Br 3 -Al 7 /100. RY*( 2)Al 7 0.87 0.50 0.066 119. BD*( 1)Br 3 -Al 7 /118. BD*( 1)Cl 2 -Al 7 1.87 0.10 0.038 119. BD*( 1)Br 3 -Al 7 /124. BD*( 1)Cl 6 -Al 7 1.88 0.10 0.038 120. BD*( 1)Br 3 -Al 8 / 73. RY*( 1)Br 3 0.89 8.36 0.295 120. BD*( 1)Br 3 -Al 8 / 76. RY*( 4)Br 3 0.72 11.30 0.310 120. BD*( 1)Br 3 -Al 8 /109. RY*( 2)Al 8 0.87 0.50 0.066 120. BD*( 1)Br 3 -Al 8 /117. BD*( 1)Cl 1 -Al 8 1.87 0.10 0.038 120. BD*( 1)Br 3 -Al 8 /123. BD*( 1)Cl 5 -Al 8 1.88 0.10 0.038 121. BD*( 1)Br 4 -Al 7 / 77. RY*( 1)Br 4 0.89 8.36 0.295 121. BD*( 1)Br 4 -Al 7 / 80. RY*( 4)Br 4 0.72 11.30 0.310 121. BD*( 1)Br 4 -Al 7 /100. RY*( 2)Al 7 0.87 0.50 0.066 121. BD*( 1)Br 4 -Al 7 /118. BD*( 1)Cl 2 -Al 7 1.87 0.10 0.038 121. BD*( 1)Br 4 -Al 7 /124. BD*( 1)Cl 6 -Al 7 1.88 0.10 0.038 122. BD*( 1)Br 4 -Al 8 / 77. RY*( 1)Br 4 0.89 8.36 0.295 122. BD*( 1)Br 4 -Al 8 / 80. RY*( 4)Br 4 0.72 11.30 0.310 122. BD*( 1)Br 4 -Al 8 /109. RY*( 2)Al 8 0.87 0.50 0.066 122. BD*( 1)Br 4 -Al 8 /117. BD*( 1)Cl 1 -Al 8 1.87 0.10 0.038 122. BD*( 1)Br 4 -Al 8 /123. BD*( 1)Cl 5 -Al 8 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)Cl 1 -Al 8 1.97622 -0.73016 120(g),122(g),110(g),123(g) 2. BD ( 1)Cl 2 -Al 7 1.97622 -0.73016 119(g),121(g),101(g),124(g) 3. BD ( 1)Br 3 -Al 7 1.96182 -0.53362 121(g),122(v),118(g),124(g) 120(g),123(v),117(v) 4. BD ( 1)Br 3 -Al 8 1.96182 -0.53362 122(g),121(v),117(g),123(g) 119(g),124(v),118(v) 5. BD ( 1)Br 4 -Al 7 1.96182 -0.53362 119(g),120(v),118(g),124(g) 122(g),123(v),117(v) 6. BD ( 1)Br 4 -Al 8 1.96182 -0.53362 120(g),119(v),117(g),123(g) 121(g),124(v),118(v) 7. BD ( 1)Cl 5 -Al 8 1.97622 -0.73021 120(g),122(g),110(g),117(g) 8. BD ( 1)Cl 6 -Al 7 1.97622 -0.73021 119(g),121(g),101(g),118(g) 9. CR ( 1)Cl 1 2.00000 -100.78231 10. CR ( 2)Cl 1 1.99977 -9.87100 110(v),112(v),108(v) 11. CR ( 3)Cl 1 1.99994 -7.22646 12. CR ( 4)Cl 1 1.99998 -7.22206 13. CR ( 5)Cl 1 1.99999 -7.22224 14. CR ( 1)Cl 2 2.00000 -100.78231 15. CR ( 2)Cl 2 1.99977 -9.87100 101(v),103(v),99(v) 16. CR ( 3)Cl 2 1.99994 -7.22646 17. CR ( 4)Cl 2 1.99998 -7.22206 18. CR ( 5)Cl 2 1.99999 -7.22224 19. CR ( 1)Cl 5 2.00000 -100.78220 20. CR ( 2)Cl 5 1.99977 -9.87121 110(v),113(v),108(v) 21. CR ( 3)Cl 5 1.99997 -7.22295 22. CR ( 4)Cl 5 1.99995 -7.22568 23. CR ( 5)Cl 5 1.99999 -7.22229 24. CR ( 1)Cl 6 2.00000 -100.78220 25. CR ( 2)Cl 6 1.99977 -9.87121 101(v),104(v),99(v) 26. CR ( 3)Cl 6 1.99997 -7.22295 27. CR ( 4)Cl 6 1.99995 -7.22568 28. CR ( 5)Cl 6 1.99999 -7.22229 29. CR ( 1)Al 7 2.00000 -55.58461 30. CR ( 2)Al 7 1.99962 -4.78859 120(v),122(v) 31. CR ( 3)Al 7 1.99996 -2.79626 32. CR ( 4)Al 7 1.99995 -2.79764 33. CR ( 5)Al 7 1.99993 -2.80048 34. CR ( 1)Al 8 2.00000 -55.58461 35. CR ( 2)Al 8 1.99962 -4.78859 119(v),121(v) 36. CR ( 3)Al 8 1.99996 -2.79626 37. CR ( 4)Al 8 1.99995 -2.79764 38. CR ( 5)Al 8 1.99993 -2.80048 39. LP ( 1)Cl 1 1.98280 -0.88999 110(v),112(v),123(v),108(v) 40. LP ( 2)Cl 1 1.93053 -0.34249 123(v),120(v),122(v),108(v) 113(v),110(v) 41. LP ( 3)Cl 1 1.92402 -0.34269 120(v),122(v),111(v),109(v) 42. LP ( 1)Cl 2 1.98280 -0.88999 101(v),103(v),124(v),99(v) 43. LP ( 2)Cl 2 1.93053 -0.34249 124(v),119(v),121(v),99(v) 104(v),101(v) 44. LP ( 3)Cl 2 1.92402 -0.34269 119(v),121(v),102(v),100(v) 45. LP ( 1)Br 3 1.97898 -0.60042 100(v),109(v),76(g),73(g) 46. LP ( 2)Br 3 1.94912 -0.35544 117(v),118(v),123(v),124(v) 47. LP ( 1)Br 4 1.97898 -0.60042 100(v),109(v),80(g),77(g) 48. LP ( 2)Br 4 1.94912 -0.35544 117(v),118(v),123(v),124(v) 49. LP ( 1)Cl 5 1.98280 -0.89003 110(v),113(v),117(v),108(v) 50. LP ( 2)Cl 5 1.93050 -0.34254 117(v),120(v),122(v),108(v) 112(v) 51. LP ( 3)Cl 5 1.92399 -0.34273 120(v),122(v),111(v),109(v) 52. LP ( 1)Cl 6 1.98280 -0.89003 101(v),104(v),118(v),99(v) 53. LP ( 2)Cl 6 1.93050 -0.34254 118(v),119(v),121(v),99(v) 103(v) 54. LP ( 3)Cl 6 1.92399 -0.34273 119(v),121(v),102(v),100(v) 55. RY*( 1)Cl 1 0.00044 0.82451 56. RY*( 2)Cl 1 0.00015 0.58043 57. RY*( 3)Cl 1 0.00015 0.56622 58. RY*( 4)Cl 1 0.00012 0.80588 59. RY*( 5)Cl 1 0.00009 0.80432 60. RY*( 6)Cl 1 0.00005 0.66004 61. RY*( 7)Cl 1 0.00001 0.85374 62. RY*( 8)Cl 1 0.00001 0.72812 63. RY*( 9)Cl 1 0.00001 0.83304 64. RY*( 1)Cl 2 0.00044 0.82451 65. RY*( 2)Cl 2 0.00015 0.58043 66. RY*( 3)Cl 2 0.00015 0.56622 67. RY*( 4)Cl 2 0.00012 0.80588 68. RY*( 5)Cl 2 0.00009 0.80432 69. RY*( 6)Cl 2 0.00005 0.66004 70. RY*( 7)Cl 2 0.00001 0.85374 71. RY*( 8)Cl 2 0.00001 0.72812 72. RY*( 9)Cl 2 0.00001 0.83304 73. RY*( 1)Br 3 0.00026 8.36432 74. RY*( 2)Br 3 0.00013 0.54974 75. RY*( 3)Br 3 0.00008 0.65756 76. RY*( 4)Br 3 0.00000 11.30078 77. RY*( 1)Br 4 0.00026 8.36432 78. RY*( 2)Br 4 0.00013 0.54974 79. RY*( 3)Br 4 0.00008 0.65756 80. RY*( 4)Br 4 0.00000 11.30078 81. RY*( 1)Cl 5 0.00044 0.82436 82. RY*( 2)Cl 5 0.00015 0.57944 83. RY*( 3)Cl 5 0.00015 0.56659 84. RY*( 4)Cl 5 0.00012 0.80701 85. RY*( 5)Cl 5 0.00009 0.80394 86. RY*( 6)Cl 5 0.00005 0.66007 87. RY*( 7)Cl 5 0.00002 0.72291 88. RY*( 8)Cl 5 0.00001 0.85369 89. RY*( 9)Cl 5 0.00000 0.83787 90. RY*( 1)Cl 6 0.00044 0.82436 91. RY*( 2)Cl 6 0.00015 0.57944 92. RY*( 3)Cl 6 0.00015 0.56659 93. RY*( 4)Cl 6 0.00012 0.80701 94. RY*( 5)Cl 6 0.00009 0.80394 95. RY*( 6)Cl 6 0.00005 0.66007 96. RY*( 7)Cl 6 0.00002 0.72291 97. RY*( 8)Cl 6 0.00001 0.85369 98. RY*( 9)Cl 6 0.00000 0.83787 99. RY*( 1)Al 7 0.02350 0.52746 100. RY*( 2)Al 7 0.02118 0.49670 101. RY*( 3)Al 7 0.01920 0.48806 102. RY*( 4)Al 7 0.00952 0.45207 103. RY*( 5)Al 7 0.00410 0.28700 104. RY*( 6)Al 7 0.00410 0.29792 105. RY*( 7)Al 7 0.00324 0.21685 106. RY*( 8)Al 7 0.00204 0.34937 107. RY*( 9)Al 7 0.00101 0.22483 108. RY*( 1)Al 8 0.02350 0.52746 109. RY*( 2)Al 8 0.02118 0.49670 110. RY*( 3)Al 8 0.01920 0.48806 111. RY*( 4)Al 8 0.00952 0.45207 112. RY*( 5)Al 8 0.00410 0.28700 113. RY*( 6)Al 8 0.00410 0.29792 114. RY*( 7)Al 8 0.00324 0.21685 115. RY*( 8)Al 8 0.00204 0.34937 116. RY*( 9)Al 8 0.00101 0.22483 117. BD*( 1)Cl 1 -Al 8 0.08078 0.10366 118. BD*( 1)Cl 2 -Al 7 0.08078 0.10366 119. BD*( 1)Br 3 -Al 7 0.13521 0.00160 120(g),122(v),121(g),124(g) 118(g),73(g),100(g),76(g) 120. BD*( 1)Br 3 -Al 8 0.13521 0.00160 119(g),121(v),122(g),123(g) 117(g),73(g),109(g),76(g) 121. BD*( 1)Br 4 -Al 7 0.13521 0.00160 122(g),119(g),120(v),124(g) 118(g),77(g),100(g),80(g) 122. BD*( 1)Br 4 -Al 8 0.13521 0.00160 121(g),119(v),120(g),123(g) 117(g),77(g),109(g),80(g) 123. BD*( 1)Cl 5 -Al 8 0.08075 0.10363 124. BD*( 1)Cl 6 -Al 7 0.08075 0.10363 ------------------------------- Total Lewis 162.95528 ( 99.3630%) Valence non-Lewis 0.86390 ( 0.5268%) Rydberg non-Lewis 0.18082 ( 0.1103%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 4 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 --- -4.3887 -3.0440 -0.0852 -0.0048 -0.0041 -0.0036 Low frequencies --- 15.7074 63.2431 85.8789 Diagonal vibrational polarizability: 79.8601588 92.0264557 47.7560669 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 BU AU BG Frequencies -- 15.7074 63.2431 85.8788 Red. masses -- 41.0410 34.9689 47.7840 Frc consts -- 0.0060 0.0824 0.2076 IR Inten -- 0.3277 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 17 -0.02 -0.46 0.00 0.00 0.00 0.50 0.00 0.00 -0.42 2 17 -0.02 -0.46 0.00 0.00 0.00 0.50 0.00 0.00 0.42 3 35 0.22 0.15 0.00 0.00 0.00 0.00 -0.32 -0.21 0.00 4 35 0.22 0.15 0.00 0.00 0.00 0.00 0.32 0.21 0.00 5 17 -0.43 0.16 0.00 0.00 0.00 -0.50 0.00 0.00 0.42 6 17 -0.43 0.16 0.00 0.00 0.00 -0.50 0.00 0.00 -0.42 7 13 -0.05 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 13 -0.05 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 5 6 AG AU AG Frequencies -- 86.9612 107.5853 111.1674 Red. masses -- 36.1714 44.4316 32.7410 Frc consts -- 0.1612 0.3030 0.2384 IR Inten -- 0.0000 4.5893 0.0000 Atom AN X Y Z X Y Z X Y Z 1 17 0.14 -0.45 0.00 0.00 0.00 -0.43 0.36 -0.23 0.00 2 17 -0.14 0.45 0.00 0.00 0.00 -0.43 -0.36 0.23 0.00 3 35 0.00 0.00 -0.15 0.00 0.00 0.33 0.00 0.00 0.00 4 35 0.00 0.00 0.15 0.00 0.00 0.33 0.00 0.00 0.00 5 17 0.36 -0.30 0.00 0.00 0.00 -0.43 -0.07 0.42 0.00 6 17 -0.36 0.30 0.00 0.00 0.00 -0.43 0.07 -0.42 0.00 7 13 -0.11 0.17 0.00 0.00 0.00 0.14 -0.31 -0.21 0.00 8 13 0.11 -0.17 0.00 0.00 0.00 0.14 0.31 0.21 0.00 7 8 9 BU BG BU Frequencies -- 125.8900 134.6906 138.2902 Red. masses -- 40.9062 47.0842 39.3059 Frc consts -- 0.3820 0.5033 0.4429 IR Inten -- 8.1032 0.0000 7.0165 Atom AN X Y Z X Y Z X Y Z 1 17 0.04 0.45 0.00 0.00 0.00 -0.36 -0.34 0.21 0.00 2 17 0.04 0.45 0.00 0.00 0.00 0.36 -0.34 0.21 0.00 3 35 0.15 -0.22 0.00 -0.22 0.33 0.00 0.22 0.15 0.00 4 35 0.15 -0.22 0.00 0.22 -0.33 0.00 0.22 0.15 0.00 5 17 -0.43 0.14 0.00 0.00 0.00 -0.36 0.06 -0.39 0.00 6 17 -0.43 0.14 0.00 0.00 0.00 0.36 0.06 -0.39 0.00 7 13 0.08 -0.12 0.00 0.00 0.00 -0.30 -0.28 -0.19 0.00 8 13 0.08 -0.12 0.00 0.00 0.00 0.30 -0.28 -0.19 0.00 10 11 12 AG BG BU Frequencies -- 162.8718 196.9509 241.1453 Red. masses -- 53.7004 30.9163 36.9713 Frc consts -- 0.8393 0.7066 1.2667 IR Inten -- 0.0000 0.0000 100.0358 Atom AN X Y Z X Y Z X Y Z 1 17 -0.14 -0.27 0.00 0.00 0.00 0.02 0.31 0.09 0.00 2 17 0.14 0.27 0.00 0.00 0.00 -0.02 0.31 0.09 0.00 3 35 0.00 0.00 0.48 -0.11 0.16 0.00 -0.14 0.21 0.00 4 35 0.00 0.00 -0.48 0.11 -0.16 0.00 -0.14 0.21 0.00 5 17 0.31 0.03 0.00 0.00 0.00 0.02 -0.20 -0.26 0.00 6 17 -0.31 -0.03 0.00 0.00 0.00 -0.02 -0.20 -0.26 0.00 7 13 0.16 -0.24 0.00 0.00 0.00 0.68 0.26 -0.40 0.00 8 13 -0.16 0.24 0.00 0.00 0.00 -0.68 0.26 -0.40 0.00 13 14 15 AG AU BU Frequencies -- 247.0093 341.2168 467.1006 Red. masses -- 36.4967 30.2336 30.5951 Frc consts -- 1.3120 2.0740 3.9330 IR Inten -- 0.0000 160.4486 346.4261 Atom AN X Y Z X Y Z X Y Z 1 17 -0.34 -0.10 0.00 0.00 0.00 0.07 -0.33 -0.02 0.00 2 17 0.34 0.10 0.00 0.00 0.00 0.07 -0.33 -0.02 0.00 3 35 0.00 0.00 -0.23 0.00 0.00 0.17 -0.02 0.02 0.00 4 35 0.00 0.00 0.23 0.00 0.00 0.17 -0.02 0.02 0.00 5 17 0.22 0.27 0.00 0.00 0.00 0.07 0.14 0.30 0.00 6 17 -0.22 -0.27 0.00 0.00 0.00 0.07 0.14 0.30 0.00 7 13 0.25 -0.37 0.00 0.00 0.00 -0.68 0.29 -0.44 0.00 8 13 -0.25 0.37 0.00 0.00 0.00 -0.68 0.29 -0.44 0.00 16 17 18 AG AG BU Frequencies -- 493.8113 608.4372 616.6303 Red. masses -- 30.0663 29.1513 29.0936 Frc consts -- 4.3197 6.3583 6.5177 IR Inten -- 0.0000 0.0000 331.8691 Atom AN X Y Z X Y Z X Y Z 1 17 0.31 0.01 0.00 -0.26 -0.02 0.00 0.26 0.03 0.00 2 17 -0.31 -0.01 0.00 0.26 0.02 0.00 0.26 0.03 0.00 3 35 0.00 0.00 -0.03 0.00 0.00 0.00 0.01 0.00 0.00 4 35 0.00 0.00 0.03 0.00 0.00 0.00 0.01 0.00 0.00 5 17 -0.13 -0.28 0.00 -0.12 -0.23 0.00 0.12 0.23 0.00 6 17 0.13 0.28 0.00 0.12 0.23 0.00 0.12 0.23 0.00 7 13 0.31 -0.47 0.00 -0.50 -0.33 0.00 -0.51 -0.34 0.00 8 13 -0.31 0.47 0.00 0.50 0.33 0.00 -0.51 -0.34 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 17 and mass 34.96885 Atom 2 has atomic number 17 and mass 34.96885 Atom 3 has atomic number 35 and mass 78.91834 Atom 4 has atomic number 35 and mass 78.91834 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 13 and mass 26.98154 Atom 8 has atomic number 13 and mass 26.98154 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3468.223776035.388136163.18768 X -0.55286 0.00000 0.83328 Y 0.83328 0.00000 0.55286 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02497 0.01435 0.01405 Rotational constants (GHZ): 0.52036 0.29903 0.29283 Zero-point vibrational energy 25388.3 (Joules/Mol) 6.06794 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 22.60 90.99 123.56 125.12 154.79 (Kelvin) 159.94 181.13 193.79 198.97 234.34 283.37 346.95 355.39 490.93 672.05 710.48 875.40 887.19 Zero-point correction= 0.009670 (Hartree/Particle) Thermal correction to Energy= 0.022527 Thermal correction to Enthalpy= 0.023471 Thermal correction to Gibbs Free Energy= -0.034133 Sum of electronic and zero-point Energies= -2352.396647 Sum of electronic and thermal Energies= -2352.383790 Sum of electronic and thermal Enthalpies= -2352.382846 Sum of electronic and thermal Free Energies= -2352.440450 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.136 36.949 121.239 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 31.845 Vibrational 12.359 30.988 45.927 Vibration 1 0.593 1.986 7.114 Vibration 2 0.597 1.972 4.353 Vibration 3 0.601 1.959 3.752 Vibration 4 0.601 1.958 3.727 Vibration 5 0.606 1.943 3.312 Vibration 6 0.607 1.940 3.248 Vibration 7 0.611 1.927 3.008 Vibration 8 0.613 1.919 2.878 Vibration 9 0.614 1.915 2.827 Vibration 10 0.623 1.888 2.516 Vibration 11 0.636 1.844 2.161 Vibration 12 0.658 1.777 1.794 Vibration 13 0.661 1.768 1.752 Vibration 14 0.721 1.593 1.206 Vibration 15 0.824 1.323 0.746 Vibration 16 0.849 1.264 0.674 Vibration 17 0.967 1.014 0.435 Vibration 18 0.976 0.997 0.422 Q Log10(Q) Ln(Q) Total Bot 0.501331D+16 15.700125 36.150873 Total V=0 0.140589D+21 20.147952 46.392374 Vib (Bot) 0.951331D+01 0.978332 2.252692 Vib (Bot) 1 0.131897D+02 1.120234 2.579434 Vib (Bot) 2 0.326396D+01 0.513744 1.182940 Vib (Bot) 3 0.239581D+01 0.379453 0.873722 Vib (Bot) 4 0.236556D+01 0.373934 0.861015 Vib (Bot) 5 0.190468D+01 0.279823 0.644315 Vib (Bot) 6 0.184191D+01 0.265269 0.610805 Vib (Bot) 7 0.162104D+01 0.209793 0.483066 Vib (Bot) 8 0.151177D+01 0.179487 0.413283 Vib (Bot) 9 0.147103D+01 0.167621 0.385963 Vib (Bot) 10 0.124015D+01 0.093475 0.215233 Vib (Bot) 11 0.101358D+01 0.005860 0.013492 Vib (Bot) 12 0.812698D+00 -0.090071 -0.207396 Vib (Bot) 13 0.791253D+00 -0.101685 -0.234137 Vib (Bot) 14 0.543766D+00 -0.264588 -0.609236 Vib (Bot) 15 0.361990D+00 -0.441304 -1.016139 Vib (Bot) 16 0.334649D+00 -0.475410 -1.094672 Vib (Bot) 17 0.243283D+00 -0.613888 -1.413529 Vib (Bot) 18 0.238004D+00 -0.623416 -1.435468 Vib (V=0) 0.266783D+06 5.426159 12.494192 Vib (V=0) 1 0.136991D+02 1.136693 2.617333 Vib (V=0) 2 0.380203D+01 0.580016 1.335536 Vib (V=0) 3 0.294743D+01 0.469444 1.080934 Vib (V=0) 4 0.291783D+01 0.465059 1.070839 Vib (V=0) 5 0.246922D+01 0.392559 0.903901 Vib (V=0) 6 0.240857D+01 0.381760 0.879034 Vib (V=0) 7 0.219640D+01 0.341711 0.786818 Vib (V=0) 8 0.209231D+01 0.320626 0.738270 Vib (V=0) 9 0.205368D+01 0.312533 0.719634 Vib (V=0) 10 0.183715D+01 0.264145 0.608216 Vib (V=0) 11 0.163020D+01 0.212241 0.488703 Vib (V=0) 12 0.145419D+01 0.162621 0.374449 Vib (V=0) 13 0.143599D+01 0.157152 0.361856 Vib (V=0) 14 0.123870D+01 0.092967 0.214065 Vib (V=0) 15 0.111728D+01 0.048163 0.110899 Vib (V=0) 16 0.110166D+01 0.042046 0.096815 Vib (V=0) 17 0.105605D+01 0.023683 0.054531 Vib (V=0) 18 0.105376D+01 0.022740 0.052361 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.203294D+07 6.308125 14.524995 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000002004 -0.000009645 0.000000000 2 17 0.000002004 0.000009645 0.000000000 3 35 0.000000000 0.000000000 0.000061309 4 35 0.000000000 0.000000000 -0.000061309 5 17 -0.000021828 0.000025377 0.000000000 6 17 0.000021828 -0.000025377 0.000000000 7 13 -0.000061121 -0.000004376 0.000000000 8 13 0.000061121 0.000004376 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061309 RMS 0.000026974 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000059886 RMS 0.000029197 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 --- 0.00154 0.02285 0.03321 0.03762 0.03930 Eigenvalues --- 0.04549 0.05429 0.05941 0.06259 0.06946 Eigenvalues --- 0.07074 0.08748 0.09135 0.10657 0.16849 Eigenvalues --- 0.17027 0.17726 0.18059 Angle between quadratic step and forces= 29.33 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00096892 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000012 ClnCor: largest displacement from symmetrization is 2.21D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95603 0.00000 0.00000 -0.00007 -0.00007 3.95595 R2 3.95603 0.00000 0.00000 -0.00007 -0.00007 3.95595 R3 4.70398 0.00002 0.00000 0.00017 0.00017 4.70415 R4 4.70398 0.00002 0.00000 0.00017 0.00017 4.70415 R5 4.70398 0.00002 0.00000 0.00017 0.00017 4.70415 R6 4.70398 0.00002 0.00000 0.00017 0.00017 4.70415 R7 3.95596 0.00001 0.00000 0.00013 0.00013 3.95609 R8 3.95596 0.00001 0.00000 0.00013 0.00013 3.95609 A1 1.54116 -0.00006 0.00000 -0.00057 -0.00057 1.54059 A2 1.54116 -0.00006 0.00000 -0.00057 -0.00057 1.54059 A3 1.91625 0.00000 0.00000 0.00042 0.00042 1.91667 A4 1.91625 0.00000 0.00000 0.00042 0.00042 1.91667 A5 2.12466 0.00002 0.00000 0.00040 0.00040 2.12507 A6 1.60044 0.00006 0.00000 0.00057 0.00057 1.60100 A7 1.91727 -0.00004 0.00000 -0.00089 -0.00089 1.91638 A8 1.91727 -0.00004 0.00000 -0.00089 -0.00089 1.91638 A9 1.91625 0.00000 0.00000 0.00042 0.00042 1.91667 A10 1.91625 0.00000 0.00000 0.00042 0.00042 1.91667 A11 2.12466 0.00002 0.00000 0.00040 0.00040 2.12507 A12 1.60044 0.00006 0.00000 0.00057 0.00057 1.60100 A13 1.91727 -0.00004 0.00000 -0.00089 -0.00089 1.91638 A14 1.91727 -0.00004 0.00000 -0.00089 -0.00089 1.91638 D1 1.95058 0.00003 0.00000 0.00075 0.00075 1.95133 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.95185 0.00003 0.00000 0.00089 0.00089 -1.95096 D4 1.95058 0.00003 0.00000 0.00075 0.00075 1.95133 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 -1.95185 0.00003 0.00000 0.00089 0.00089 -1.95096 D7 -1.95058 -0.00003 0.00000 -0.00075 -0.00075 -1.95133 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 1.95185 -0.00003 0.00000 -0.00089 -0.00089 1.95096 D10 -1.95058 -0.00003 0.00000 -0.00075 -0.00075 -1.95133 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 1.95185 -0.00003 0.00000 -0.00089 -0.00089 1.95096 Item Value Threshold Converged? 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SLIDING DOWN THE RAZOR BLADE OF LIFE...... TOM LEHRER Job cpu time: 0 days 0 hours 1 minutes 44.5 seconds. File lengths (MBytes): RWF= 18 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 9 15:09:25 2019.