Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8544. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 03-May-2019 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\jfg17\2ND YEAR LAB\Project\Complexes\JFG_TRANS_CORRECT _INPUT.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/gen pop=(nbo,full) geom=connectivity gfinput pseudo=r ead ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; ------------------ TRANS FREQ and OPT ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.72507 0.00007 -0.00092 Al -1.72369 0.00007 0.00043 Cl 2.76101 -1.83481 0.00558 Cl -2.75945 1.83522 -0.0062 Br -2.89931 -2.0808 0.00416 Br 2.89901 2.08188 -0.00494 Cl -0.0017 0.00465 1.78788 Cl 0.00052 -0.0053 -1.78703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.1071 estimate D2E/DX2 ! ! R2 R(1,6) 2.39 estimate D2E/DX2 ! ! R3 R(1,7) 2.4863 estimate D2E/DX2 ! ! R4 R(1,8) 2.4828 estimate D2E/DX2 ! ! R5 R(2,4) 2.1073 estimate D2E/DX2 ! ! R6 R(2,5) 2.39 estimate D2E/DX2 ! ! R7 R(2,7) 2.482 estimate D2E/DX2 ! ! R8 R(2,8) 2.4835 estimate D2E/DX2 ! ! A1 A(3,1,6) 121.1333 estimate D2E/DX2 ! ! A2 A(3,1,7) 109.9278 estimate D2E/DX2 ! ! A3 A(3,1,8) 109.9882 estimate D2E/DX2 ! ! A4 A(6,1,7) 109.9221 estimate D2E/DX2 ! ! A5 A(6,1,8) 109.9898 estimate D2E/DX2 ! ! A6 A(7,1,8) 92.0156 estimate D2E/DX2 ! ! A7 A(4,2,5) 121.0947 estimate D2E/DX2 ! ! A8 A(4,2,7) 109.9785 estimate D2E/DX2 ! ! A9 A(4,2,8) 109.9289 estimate D2E/DX2 ! ! A10 A(5,2,7) 109.984 estimate D2E/DX2 ! ! A11 A(5,2,8) 109.9219 estimate D2E/DX2 ! ! A12 A(7,2,8) 92.1008 estimate D2E/DX2 ! ! A13 A(1,7,2) 87.9203 estimate D2E/DX2 ! ! A14 A(1,8,2) 87.9634 estimate D2E/DX2 ! ! D1 D(3,1,7,2) -112.1403 estimate D2E/DX2 ! ! D2 D(6,1,7,2) 112.1046 estimate D2E/DX2 ! ! D3 D(8,1,7,2) -0.0182 estimate D2E/DX2 ! ! D4 D(3,1,8,2) 112.0863 estimate D2E/DX2 ! ! D5 D(6,1,8,2) -112.044 estimate D2E/DX2 ! ! D6 D(7,1,8,2) 0.0182 estimate D2E/DX2 ! ! D7 D(4,2,7,1) -112.084 estimate D2E/DX2 ! ! D8 D(5,2,7,1) 112.1138 estimate D2E/DX2 ! ! D9 D(8,2,7,1) 0.0182 estimate D2E/DX2 ! ! D10 D(4,2,8,1) 112.1283 estimate D2E/DX2 ! ! D11 D(5,2,8,1) -112.1693 estimate D2E/DX2 ! ! D12 D(7,2,8,1) -0.0182 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.725070 0.000066 -0.000924 2 13 0 -1.723687 0.000066 0.000429 3 17 0 2.761006 -1.834811 0.005579 4 17 0 -2.759446 1.835221 -0.006203 5 35 0 -2.899309 -2.080799 0.004157 6 35 0 2.899006 2.081882 -0.004942 7 17 0 -0.001700 0.004651 1.787880 8 17 0 0.000515 -0.005304 -1.787029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.448757 0.000000 3 Cl 2.107126 4.845541 0.000000 4 Cl 4.845483 2.107281 6.629077 0.000000 5 Br 5.070987 2.390000 5.665658 3.918531 0.000000 6 Br 2.390000 5.069840 3.919138 5.663826 7.137818 7 Cl 2.486277 2.481983 3.767328 3.764955 3.990853 8 Cl 2.482799 2.483527 3.765747 3.765137 3.990615 6 7 8 6 Br 0.000000 7 Cl 3.992893 0.000000 8 Cl 3.991670 3.574924 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.595785 0.655017 -0.001082 2 13 0 1.594775 -0.654277 0.000952 3 17 0 -1.857562 2.745818 0.000603 4 17 0 1.856282 -2.745269 -0.000861 5 35 0 3.472369 0.824486 -0.000320 6 35 0 -3.472181 -0.825267 -0.000096 7 17 0 0.001347 -0.000486 1.788069 8 17 0 0.000317 0.000980 -1.786854 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5741498 0.2016779 0.1719451 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 7 D and up 1 94.8130000 -10.00000000 0.00000000 2 165.6440000 66.27291700 0.00000000 2 30.8317000 -28.96859500 0.00000000 2 10.5841000 -12.86633700 0.00000000 2 3.7704000 -1.71021700 0.00000000 S - D 0 128.8391000 3.00000000 0.00000000 1 120.3786000 12.85285100 0.00000000 2 63.5622000 275.67239800 0.00000000 2 18.0695000 115.67771200 0.00000000 2 3.8142000 35.06060900 0.00000000 P - D 0 216.5263000 5.00000000 0.00000000 1 46.5723000 7.47948600 0.00000000 2 147.4685000 613.03200000 0.00000000 2 48.9869000 280.80068500 0.00000000 2 13.2096000 107.87882400 0.00000000 2 3.1831000 15.34395600 0.00000000 4 17 7 D and up 1 94.8130000 -10.00000000 0.00000000 2 165.6440000 66.27291700 0.00000000 2 30.8317000 -28.96859500 0.00000000 2 10.5841000 -12.86633700 0.00000000 2 3.7704000 -1.71021700 0.00000000 S - D 0 128.8391000 3.00000000 0.00000000 1 120.3786000 12.85285100 0.00000000 2 63.5622000 275.67239800 0.00000000 2 18.0695000 115.67771200 0.00000000 2 3.8142000 35.06060900 0.00000000 P - D 0 216.5263000 5.00000000 0.00000000 1 46.5723000 7.47948600 0.00000000 2 147.4685000 613.03200000 0.00000000 2 48.9869000 280.80068500 0.00000000 2 13.2096000 107.87882400 0.00000000 2 3.1831000 15.34395600 0.00000000 5 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 6 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 7 17 7 D and up 1 94.8130000 -10.00000000 0.00000000 2 165.6440000 66.27291700 0.00000000 2 30.8317000 -28.96859500 0.00000000 2 10.5841000 -12.86633700 0.00000000 2 3.7704000 -1.71021700 0.00000000 S - D 0 128.8391000 3.00000000 0.00000000 1 120.3786000 12.85285100 0.00000000 2 63.5622000 275.67239800 0.00000000 2 18.0695000 115.67771200 0.00000000 2 3.8142000 35.06060900 0.00000000 P - D 0 216.5263000 5.00000000 0.00000000 1 46.5723000 7.47948600 0.00000000 2 147.4685000 613.03200000 0.00000000 2 48.9869000 280.80068500 0.00000000 2 13.2096000 107.87882400 0.00000000 2 3.1831000 15.34395600 0.00000000 8 17 7 D and up 1 94.8130000 -10.00000000 0.00000000 2 165.6440000 66.27291700 0.00000000 2 30.8317000 -28.96859500 0.00000000 2 10.5841000 -12.86633700 0.00000000 2 3.7704000 -1.71021700 0.00000000 S - D 0 128.8391000 3.00000000 0.00000000 1 120.3786000 12.85285100 0.00000000 2 63.5622000 275.67239800 0.00000000 2 18.0695000 115.67771200 0.00000000 2 3.8142000 35.06060900 0.00000000 P - D 0 216.5263000 5.00000000 0.00000000 1 46.5723000 7.47948600 0.00000000 2 147.4685000 613.03200000 0.00000000 2 48.9869000 280.80068500 0.00000000 2 13.2096000 107.87882400 0.00000000 2 3.1831000 15.34395600 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 4 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 5 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 6 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 7 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 8 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** There are 86 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 176 primitive gaussians, 86 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 319.0728245993 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 592 LenP2D= 2183. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 1.27D-02 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7322829. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -571.418143775 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.1111 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -56.19184 -56.19158 -4.27708 -4.27684 -2.83100 Alpha occ. eigenvalues -- -2.83075 -2.83041 -2.83016 -2.82849 -2.82824 Alpha occ. eigenvalues -- -0.88417 -0.86941 -0.84609 -0.84433 -0.77768 Alpha occ. eigenvalues -- -0.77714 -0.49563 -0.49264 -0.44526 -0.43155 Alpha occ. eigenvalues -- -0.42290 -0.40973 -0.40659 -0.39258 -0.39155 Alpha occ. eigenvalues -- -0.37511 -0.36804 -0.36265 -0.36072 -0.36033 Alpha occ. eigenvalues -- -0.32564 -0.32250 -0.32226 -0.32142 Alpha virt. eigenvalues -- -0.11620 -0.10033 -0.05036 -0.01249 -0.00273 Alpha virt. eigenvalues -- 0.00321 0.00586 0.03612 0.08815 0.12201 Alpha virt. eigenvalues -- 0.12892 0.14567 0.15991 0.16700 0.18822 Alpha virt. eigenvalues -- 0.20539 0.32823 0.36547 0.37052 0.39588 Alpha virt. eigenvalues -- 0.39683 0.44681 0.46041 0.46676 0.47338 Alpha virt. eigenvalues -- 0.47855 0.53636 0.53751 0.55171 0.56719 Alpha virt. eigenvalues -- 0.57461 0.57978 0.67941 0.69278 0.71332 Alpha virt. eigenvalues -- 0.72256 0.72332 0.73338 0.76626 0.77298 Alpha virt. eigenvalues -- 0.77624 0.81553 0.86791 0.92225 7.82271 Alpha virt. eigenvalues -- 8.06880 8.24097 10.01869 18.91430 19.16805 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -56.19184 -56.19158 -4.27708 -4.27684 -2.83100 1 1 Al 1S 0.99688 -0.02642 -0.26241 0.00320 0.00001 2 2S 0.01096 -0.00027 1.02672 -0.01254 -0.00006 3 2PX 0.00005 0.00002 0.00505 -0.00010 0.00838 4 2PY 0.00001 -0.00001 -0.00196 0.00004 -0.00430 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.99278 6 3S -0.00372 -0.00003 0.02624 -0.00027 0.00000 7 3PX -0.00014 -0.00018 0.00079 0.00047 0.00026 8 3PY -0.00022 0.00010 0.00074 -0.00021 -0.00014 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.02970 10 4S 0.00084 -0.00022 -0.00873 0.00212 -0.00003 11 4PX 0.00000 -0.00015 -0.00156 0.00126 -0.00009 12 4PY -0.00017 0.00002 0.00091 -0.00046 0.00004 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00774 14 5D 0 0.00011 0.00002 -0.00058 -0.00010 0.00001 15 5D+1 0.00000 0.00000 0.00000 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0.00170 0.00167 0.00185 77 8 Cl 1S -0.00038 -0.00036 0.00031 0.00031 -0.00013 78 2S 0.00068 0.00065 -0.00076 -0.00074 0.00060 79 3PX 0.00007 -0.00008 -0.00009 0.00010 0.00024 80 3PY -0.00005 0.00005 0.00007 -0.00007 -0.00010 81 3PZ -0.00018 -0.00018 0.00046 0.00045 -0.00028 82 4PX -0.00024 0.00025 0.00054 -0.00055 -0.00159 83 4PY 0.00014 -0.00015 -0.00032 0.00033 0.00066 84 4PZ 0.00057 0.00054 -0.00170 -0.00166 0.00181 6 7 8 9 10 O O O O O Eigenvalues -- -2.83075 -2.83041 -2.83016 -2.82849 -2.82824 1 1 Al 1S 0.00000 0.00143 -0.00002 0.00026 0.00000 2 2S 0.00000 -0.00570 0.00001 -0.00097 -0.00005 3 2PX 0.00010 0.87620 -0.01011 0.46584 0.00838 4 2PY -0.00005 -0.46563 0.00559 0.87590 0.01608 5 2PZ 0.00376 -0.00942 0.00008 -0.00014 0.00000 6 3S -0.00001 0.00030 -0.00062 0.00133 -0.00017 7 3PX 0.00000 0.02807 -0.00083 0.01461 0.00006 8 3PY 0.00000 -0.01619 0.00041 0.02985 0.00028 9 3PZ 0.00031 -0.00029 0.00000 0.00000 0.00000 10 4S -0.00003 -0.00207 -0.00210 0.00061 0.00044 11 4PX -0.00001 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-0.00062 0.00000 -0.00006 -0.00001 76 4PZ -0.00058 -0.00015 0.00000 0.00001 -0.00014 77 8 Cl 1S -0.00003 -0.00004 0.00000 0.00000 0.00000 78 2S -0.00009 -0.00056 0.00000 0.00003 -0.00007 79 3PX -0.00006 -0.00004 0.00000 -0.00001 0.00000 80 3PY -0.00010 -0.00005 0.00000 0.00000 0.00000 81 3PZ -0.00005 -0.00001 0.00000 0.00000 0.00000 82 4PX -0.00066 -0.00081 -0.00001 -0.00022 -0.00032 83 4PY -0.00102 -0.00062 0.00000 -0.00006 -0.00001 84 4PZ -0.00057 -0.00015 0.00000 0.00001 -0.00014 56 57 58 59 60 56 3PY 0.54160 57 3PZ 0.00000 0.58203 58 4PX 0.00000 0.00000 0.34228 59 4PY 0.31964 0.00000 0.00000 0.41361 60 4PZ 0.00000 0.37382 0.00000 0.00000 0.52089 61 6 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 67 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 68 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 7 Cl 1S 0.00000 0.00000 -0.00009 0.00000 -0.00005 70 2S 0.00001 -0.00004 -0.00086 0.00009 -0.00055 71 3PX 0.00000 0.00000 -0.00034 -0.00003 -0.00010 72 3PY 0.00000 0.00000 -0.00002 0.00000 0.00000 73 3PZ 0.00000 0.00000 -0.00014 0.00000 -0.00001 74 4PX -0.00001 -0.00011 -0.00347 -0.00010 -0.00130 75 4PY 0.00000 0.00000 -0.00020 -0.00005 0.00011 76 4PZ 0.00000 -0.00002 -0.00157 0.00004 -0.00010 77 8 Cl 1S 0.00000 0.00000 -0.00009 0.00000 -0.00005 78 2S 0.00001 -0.00004 -0.00086 0.00009 -0.00055 79 3PX 0.00000 0.00000 -0.00034 -0.00003 -0.00010 80 3PY 0.00000 0.00000 -0.00002 0.00000 0.00000 81 3PZ 0.00000 0.00000 -0.00014 0.00000 -0.00001 82 4PX -0.00001 -0.00011 -0.00347 -0.00010 -0.00130 83 4PY 0.00000 0.00000 -0.00020 -0.00005 0.00011 84 4PZ 0.00000 -0.00002 -0.00157 0.00004 -0.00010 61 62 63 64 65 61 6 Br 1S 0.16461 62 2S 0.31840 1.18657 63 3PX 0.00000 0.00000 0.49840 64 3PY 0.00000 0.00000 0.00000 0.54151 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.58208 66 4PX 0.00000 0.00000 0.27881 0.00000 0.00000 67 4PY 0.00000 0.00000 0.00000 0.31950 0.00000 68 4PZ 0.00000 0.00000 0.00000 0.00000 0.37380 69 7 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 70 2S 0.00000 0.00003 -0.00007 0.00001 -0.00004 71 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4PX -0.00001 -0.00022 -0.00032 -0.00001 -0.00011 75 4PY 0.00000 -0.00006 -0.00001 0.00000 0.00000 76 4PZ 0.00000 0.00001 -0.00014 0.00000 -0.00002 77 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00003 -0.00007 0.00001 -0.00004 79 3PX 0.00000 -0.00001 0.00000 0.00000 0.00000 80 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 4PX -0.00001 -0.00022 -0.00032 -0.00001 -0.00011 83 4PY 0.00000 -0.00006 -0.00001 0.00000 0.00000 84 4PZ 0.00000 0.00001 -0.00014 0.00000 -0.00002 66 67 68 69 70 66 4PX 0.34234 67 4PY 0.00000 0.41331 68 4PZ 0.00000 0.00000 0.52081 69 7 Cl 1S -0.00009 0.00000 -0.00005 0.73011 70 2S -0.00086 0.00009 -0.00055 0.44950 0.39307 71 3PX -0.00034 -0.00003 -0.00010 0.00000 0.00000 72 3PY -0.00002 0.00000 0.00000 0.00000 0.00000 73 3PZ -0.00014 0.00000 -0.00001 0.00000 0.00000 74 4PX -0.00346 -0.00010 -0.00129 0.00000 0.00000 75 4PY -0.00020 -0.00005 0.00011 0.00000 0.00000 76 4PZ -0.00156 0.00004 -0.00010 0.00000 0.00000 77 8 Cl 1S -0.00009 0.00000 -0.00005 0.00000 0.00004 78 2S -0.00086 0.00009 -0.00055 0.00004 0.00039 79 3PX -0.00034 -0.00003 -0.00010 0.00000 0.00000 80 3PY -0.00002 0.00000 0.00000 0.00000 0.00000 81 3PZ -0.00014 0.00000 -0.00001 0.00000 -0.00015 82 4PX -0.00347 -0.00010 -0.00129 0.00000 0.00000 83 4PY -0.00020 -0.00005 0.00011 0.00000 0.00000 84 4PZ -0.00156 0.00004 -0.00010 -0.00020 -0.00174 71 72 73 74 75 71 3PX 0.49267 72 3PY 0.00000 0.55087 73 3PZ 0.00000 0.00000 0.48187 74 4PX 0.30417 0.00000 0.00000 0.46489 75 4PY 0.00000 0.35797 0.00000 0.00000 0.57342 76 4PZ 0.00000 0.00000 0.30228 0.00000 0.00000 77 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00000 -0.00015 0.00000 0.00000 79 3PX 0.00000 0.00000 0.00000 -0.00002 0.00000 80 3PY 0.00000 0.00000 0.00000 0.00000 -0.00003 81 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 4PX -0.00002 0.00000 0.00000 -0.00040 0.00000 83 4PY 0.00000 -0.00003 0.00000 0.00000 -0.00067 84 4PZ 0.00000 0.00000 -0.00119 0.00000 0.00000 76 77 78 79 80 76 4PZ 0.46795 77 8 Cl 1S -0.00020 0.73010 78 2S -0.00175 0.44949 0.39309 79 3PX 0.00000 0.00000 0.00000 0.49270 80 3PY 0.00000 0.00000 0.00000 0.00000 0.55091 81 3PZ -0.00119 0.00000 0.00000 0.00000 0.00000 82 4PX 0.00000 0.00000 0.00000 0.30410 0.00000 83 4PY 0.00000 0.00000 0.00000 0.00000 0.35795 84 4PZ -0.01241 0.00000 0.00000 0.00000 0.00000 81 82 83 84 81 3PZ 0.48199 82 4PX 0.00000 0.46465 83 4PY 0.00000 0.00000 0.57330 84 4PZ 0.30227 0.00000 0.00000 0.46780 Gross orbital populations: 1 1 1 Al 1S 1.99972 2 2S 1.99555 3 2PX 1.98745 4 2PY 1.98829 5 2PZ 1.98722 6 3S 0.86699 7 3PX 0.38944 8 3PY 0.48604 9 3PZ 0.28688 10 4S -0.01617 11 4PX 0.06751 12 4PY 0.02668 13 4PZ 0.06968 14 5D 0 0.03361 15 5D+1 0.04860 16 5D-1 0.04383 17 5D+2 0.07492 18 5D-2 0.07228 19 2 Al 1S 1.99972 20 2S 1.99555 21 2PX 1.98745 22 2PY 1.98829 23 2PZ 1.98722 24 3S 0.86682 25 3PX 0.38973 26 3PY 0.48593 27 3PZ 0.28728 28 4S -0.01641 29 4PX 0.06748 30 4PY 0.02682 31 4PZ 0.06965 32 5D 0 0.03373 33 5D+1 0.04876 34 5D-1 0.04388 35 5D+2 0.07495 36 5D-2 0.07230 37 3 Cl 1S 1.16741 38 2S 0.77535 39 3PX 0.91159 40 3PY 0.79268 41 3PZ 0.90879 42 4PX 0.95157 43 4PY 0.66491 44 4PZ 0.96889 45 4 Cl 1S 1.16740 46 2S 0.77536 47 3PX 0.91157 48 3PY 0.79272 49 3PZ 0.90879 50 4PX 0.95167 51 4PY 0.66512 52 4PZ 0.96898 53 5 Br 1S 0.48289 54 2S 1.48904 55 3PX 0.85275 56 3PY 0.91313 57 3PZ 0.97170 58 4PX 0.72935 59 4PY 0.81239 60 4PZ 0.93444 61 6 Br 1S 0.48290 62 2S 1.48908 63 3PX 0.85281 64 3PY 0.91299 65 3PZ 0.97173 66 4PX 0.72941 67 4PY 0.81204 68 4PZ 0.93436 69 7 Cl 1S 1.17210 70 2S 0.80233 71 3PX 0.83696 72 3PY 0.92309 73 3PZ 0.82496 74 4PX 0.86562 75 4PY 0.97344 76 4PZ 0.86598 77 8 Cl 1S 1.17208 78 2S 0.80226 79 3PX 0.83700 80 3PY 0.92313 81 3PZ 0.82512 82 4PX 0.86533 83 4PY 0.97331 84 4PZ 0.86580 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.287595 -0.020526 0.419781 -0.002324 -0.001722 0.387558 2 Al -0.020526 11.287450 -0.002325 0.419801 0.387638 -0.001720 3 Cl 0.419781 -0.002325 6.753147 0.000000 0.000001 -0.011856 4 Cl -0.002324 0.419801 0.000000 6.753605 -0.011877 0.000001 5 Br -0.001722 0.387638 0.000001 -0.011877 6.831073 -0.000001 6 Br 0.387558 -0.001720 -0.011856 0.000001 -0.000001 6.830677 7 Cl 0.168667 0.169752 -0.008753 -0.008808 -0.009710 -0.009657 8 Cl 0.169500 0.169065 -0.008786 -0.008797 -0.009706 -0.009688 7 8 1 Al 0.168667 0.169500 2 Al 0.169752 0.169065 3 Cl -0.008753 -0.008786 4 Cl -0.008808 -0.008797 5 Br -0.009710 -0.009706 6 Br -0.009657 -0.009688 7 Cl 6.982677 -0.019690 8 Cl -0.019690 6.982140 Mulliken charges: 1 1 Al 0.591470 2 Al 0.590866 3 Cl -0.141210 4 Cl -0.141601 5 Br -0.185696 6 Br -0.185314 7 Cl -0.264478 8 Cl -0.264038 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.591470 2 Al 0.590866 3 Cl -0.141210 4 Cl -0.141601 5 Br -0.185696 6 Br -0.185314 7 Cl -0.264478 8 Cl -0.264038 Electronic spatial extent (au): = 1869.6122 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0167 Y= 0.0063 Z= -0.0041 Tot= 0.0183 Quadrupole moment (field-independent basis, Debye-Ang): XX= -114.1755 YY= -113.6107 ZZ= -105.4505 XY= -0.0616 XZ= 0.0124 YZ= -0.0072 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0966 YY= -2.5318 ZZ= 5.6284 XY= -0.0616 XZ= 0.0124 YZ= -0.0072 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.1381 YYY= 0.0140 ZZZ= -0.0398 XYY= -0.0361 XXY= -0.0103 XXZ= -0.0027 XZZ= -0.0151 YZZ= -0.0045 YYZ= -0.0052 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3359.8065 YYYY= -1459.6441 ZZZZ= -607.0349 XXXY= 188.8043 XXXZ= -0.0016 YYYX= 227.4460 YYYZ= -0.0056 ZZZX= -0.0402 ZZZY= 0.0010 XXYY= -798.3780 XXZZ= -628.7814 YYZZ= -333.6283 XXYZ= -0.0552 YYXZ= 0.0019 ZZXY= 49.6019 N-N= 3.190728245993D+02 E-N=-1.964217881612D+03 KE= 5.143043663273D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -56.191843 79.225238 2 O -56.191582 79.225326 3 O -4.277079 10.841844 4 O -4.276836 10.841862 5 O -2.831000 9.820314 6 O -2.830754 9.820261 7 O -2.830406 9.812150 8 O -2.830164 9.812129 9 O -2.828485 9.809898 10 O -2.828244 9.809939 11 O -0.884169 0.538154 12 O -0.869409 0.560287 13 O -0.846093 0.586297 14 O -0.844328 0.588138 15 O -0.777675 0.480238 16 O -0.777141 0.481603 17 O -0.495635 0.942190 18 O -0.492644 0.906791 19 O -0.445261 0.837948 20 O -0.431547 0.938485 21 O -0.422903 0.887683 22 O -0.409731 0.852775 23 O -0.406585 0.916748 24 O -0.392582 0.859219 25 O -0.391546 0.828413 26 O -0.375106 0.860003 27 O -0.368042 0.844248 28 O -0.362654 0.836939 29 O -0.360720 0.888886 30 O -0.360329 0.851362 31 O -0.325641 0.645889 32 O -0.322502 0.661183 33 O -0.322256 0.665804 34 O -0.321424 0.673938 35 V -0.116195 1.387292 36 V -0.100326 1.642068 37 V -0.050358 1.007423 38 V -0.012493 1.008091 39 V -0.002728 1.212800 40 V 0.003209 0.878109 41 V 0.005858 0.904844 42 V 0.036116 0.935524 43 V 0.088145 0.794324 44 V 0.122006 1.123825 45 V 0.128924 0.887405 46 V 0.145669 1.024447 47 V 0.159907 1.360738 48 V 0.166997 1.095053 49 V 0.188216 1.270193 50 V 0.205391 0.725775 51 V 0.328228 1.194999 52 V 0.365470 1.277960 53 V 0.370518 1.223320 54 V 0.395878 1.109886 55 V 0.396834 1.113263 56 V 0.446811 1.327594 57 V 0.460409 1.388426 58 V 0.466765 1.238946 59 V 0.473381 1.352894 60 V 0.478552 1.355836 61 V 0.536363 1.211560 62 V 0.537513 1.204648 63 V 0.551706 1.267479 64 V 0.567185 1.426840 65 V 0.574610 1.261160 66 V 0.579778 1.384425 67 V 0.679411 1.616413 68 V 0.692782 1.647965 69 V 0.713324 1.710534 70 V 0.722564 1.764573 71 V 0.723320 1.685450 72 V 0.733379 1.761181 73 V 0.766259 1.742945 74 V 0.772978 1.743553 75 V 0.776237 1.720055 76 V 0.815530 1.749924 77 V 0.867908 1.773933 78 V 0.922250 1.822240 79 V 7.822713 2.980034 80 V 8.068803 2.966820 81 V 8.240971 2.968553 82 V 10.018694 3.499220 83 V 18.914297 4.350984 84 V 19.168048 4.369332 Total kinetic energy from orbitals= 5.143043663273D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: TRANS FREQ and OPT Storage needed: 21588 in NPA, 28558 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Cor( 1S) 2.00000 -55.56457 2 Al 1 S Cor( 2S) 1.99951 -4.88013 3 Al 1 S Val( 3S) 0.71457 -0.26644 4 Al 1 S Ryd( 4S) 0.00221 0.21824 5 Al 1 px Cor( 2p) 1.99991 -2.82816 6 Al 1 px Val( 3p) 0.32155 -0.04602 7 Al 1 px Ryd( 4p) 0.00798 0.22899 8 Al 1 py Cor( 2p) 1.99992 -2.82554 9 Al 1 py Val( 3p) 0.31307 0.02173 10 Al 1 py Ryd( 4p) 0.01147 0.24116 11 Al 1 pz Cor( 2p) 1.99994 -2.82984 12 Al 1 pz Val( 3p) 0.28684 -0.07507 13 Al 1 pz Ryd( 4p) 0.00361 0.17469 14 Al 1 dxy Ryd( 3d) 0.01318 0.50331 15 Al 1 dxz Ryd( 3d) 0.00656 0.59240 16 Al 1 dyz Ryd( 3d) 0.00789 0.43278 17 Al 1 dx2y2 Ryd( 3d) 0.01222 0.55287 18 Al 1 dz2 Ryd( 3d) 0.00503 0.50434 19 Al 2 S Cor( 1S) 2.00000 -55.56441 20 Al 2 S Cor( 2S) 1.99951 -4.87976 21 Al 2 S Val( 3S) 0.71427 -0.26613 22 Al 2 S Ryd( 4S) 0.00220 0.21849 23 Al 2 px Cor( 2p) 1.99991 -2.82792 24 Al 2 px Val( 3p) 0.32174 -0.04576 25 Al 2 px Ryd( 4p) 0.00799 0.22926 26 Al 2 py Cor( 2p) 1.99992 -2.82530 27 Al 2 py Val( 3p) 0.31327 0.02177 28 Al 2 py Ryd( 4p) 0.01146 0.24129 29 Al 2 pz Cor( 2p) 1.99994 -2.82959 30 Al 2 pz Val( 3p) 0.28697 -0.07465 31 Al 2 pz Ryd( 4p) 0.00363 0.17489 32 Al 2 dxy Ryd( 3d) 0.01318 0.50340 33 Al 2 dxz Ryd( 3d) 0.00658 0.59286 34 Al 2 dyz Ryd( 3d) 0.00789 0.43308 35 Al 2 dx2y2 Ryd( 3d) 0.01222 0.55301 36 Al 2 dz2 Ryd( 3d) 0.00504 0.50461 37 Cl 3 S Val( 3S) 1.89135 -0.76971 38 Cl 3 S Ryd( 4S) 0.00033 7.99248 39 Cl 3 px Val( 3p) 1.91703 -0.35042 40 Cl 3 px Ryd( 4p) 0.00016 0.79300 41 Cl 3 py Val( 3p) 1.74083 -0.38519 42 Cl 3 py Ryd( 4p) 0.00064 0.92520 43 Cl 3 pz Val( 3p) 1.91587 -0.35138 44 Cl 3 pz Ryd( 4p) 0.00021 0.72913 45 Cl 4 S Val( 3S) 1.89132 -0.76947 46 Cl 4 S Ryd( 4S) 0.00033 7.99363 47 Cl 4 px Val( 3p) 1.91708 -0.35021 48 Cl 4 px Ryd( 4p) 0.00016 0.79312 49 Cl 4 py Val( 3p) 1.74090 -0.38494 50 Cl 4 py Ryd( 4p) 0.00064 0.92548 51 Cl 4 pz Val( 3p) 1.91594 -0.35116 52 Cl 4 pz Ryd( 4p) 0.00021 0.72938 53 Br 5 S Val( 4S) 1.90765 -0.72083 54 Br 5 S Ryd( 5S) 0.00009 18.71765 55 Br 5 px Val( 4p) 1.72690 -0.32448 56 Br 5 px Ryd( 5p) 0.00043 0.60359 57 Br 5 py Val( 4p) 1.82548 -0.31991 58 Br 5 py Ryd( 5p) 0.00036 0.58170 59 Br 5 pz Val( 4p) 1.92777 -0.31377 60 Br 5 pz Ryd( 5p) 0.00025 0.54623 61 Br 6 S Val( 4S) 1.90769 -0.72105 62 Br 6 S Ryd( 5S) 0.00009 18.71702 63 Br 6 px Val( 4p) 1.72694 -0.32466 64 Br 6 px Ryd( 5p) 0.00043 0.60344 65 Br 6 py Val( 4p) 1.82517 -0.32012 66 Br 6 py Ryd( 5p) 0.00036 0.58155 67 Br 6 pz Val( 4p) 1.92771 -0.31396 68 Br 6 pz Ryd( 5p) 0.00025 0.54601 69 Cl 7 S Val( 3S) 1.89557 -0.81016 70 Cl 7 S Ryd( 4S) 0.00060 7.93344 71 Cl 7 px Val( 3p) 1.80022 -0.39749 72 Cl 7 px Ryd( 4p) 0.00013 0.83363 73 Cl 7 py Val( 3p) 1.93053 -0.38564 74 Cl 7 py Ryd( 4p) 0.00017 0.75016 75 Cl 7 pz Val( 3p) 1.81177 -0.40215 76 Cl 7 pz Ryd( 4p) 0.00016 0.96338 77 Cl 8 S Val( 3S) 1.89543 -0.81028 78 Cl 8 S Ryd( 4S) 0.00060 7.93782 79 Cl 8 px Val( 3p) 1.80017 -0.39770 80 Cl 8 px Ryd( 4p) 0.00013 0.83361 81 Cl 8 py Val( 3p) 1.93050 -0.38581 82 Cl 8 py Ryd( 4p) 0.00017 0.75012 83 Cl 8 pz Val( 3p) 1.81192 -0.40234 84 Cl 8 pz Ryd( 4p) 0.00016 0.96363 [ 96 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.29454 9.99929 1.63603 0.07014 11.70546 Al 2 1.29428 9.99929 1.63625 0.07019 11.70572 Cl 3 -0.46643 10.00000 7.46508 0.00135 17.46643 Cl 4 -0.46659 10.00000 7.46524 0.00135 17.46659 Br 5 -0.38894 28.00000 7.38780 0.00114 35.38894 Br 6 -0.38865 28.00000 7.38751 0.00114 35.38865 Cl 7 -0.43914 10.00000 7.43809 0.00105 17.43914 Cl 8 -0.43906 10.00000 7.43802 0.00105 17.43906 ======================================================================= * Total * 0.00000 115.99857 47.85403 0.14740 164.00000 Natural Population -------------------------------------------------------- Effective Core 96.00000 Core 19.99857 ( 99.9929% of 20) Valence 47.85403 ( 99.6959% of 48) Natural Minimal Basis 163.85260 ( 99.9101% of 164) Natural Rydberg Basis 0.14740 ( 0.0899% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.71)3p( 0.92)3d( 0.04)4p( 0.02) Al 2 [core]3S( 0.71)3p( 0.92)3d( 0.04)4p( 0.02) Cl 3 [core]3S( 1.89)3p( 5.57) Cl 4 [core]3S( 1.89)3p( 5.57) Br 5 [core]4S( 1.91)4p( 5.48) Br 6 [core]4S( 1.91)4p( 5.48) Cl 7 [core]3S( 1.90)3p( 5.54) Cl 8 [core]3S( 1.90)3p( 5.54) 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) 1.90 162.83065 1.16935 10 8 0 16 0 4 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 96.00000 Core 19.99858 ( 99.993% of 20) Valence Lewis 46.83207 ( 97.567% of 48) ================== ============================ Total Lewis 162.83065 ( 99.287% of 164) ----------------------------------------------------- Valence non-Lewis 0.99643 ( 0.608% of 164) Rydberg non-Lewis 0.17292 ( 0.105% of 164) ================== ============================ Total non-Lewis 1.16935 ( 0.713% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96422) BD ( 1)Al 1 -Cl 3 ( 16.59%) 0.4074*Al 1 s( 31.12%)p 2.10( 65.48%)d 0.11( 3.40%) 0.0000 0.0000 -0.5570 0.0314 0.0000 0.1306 0.0051 0.0000 -0.7950 -0.0754 0.0000 -0.0005 -0.0001 0.0304 -0.0001 -0.0002 0.1624 0.0820 ( 83.41%) 0.9133*Cl 3 s( 25.95%)p 2.85( 74.05%) -0.5093 -0.0087 -0.1363 -0.0006 0.8495 0.0185 0.0006 0.0000 2. (1.94975) BD ( 1)Al 1 -Br 6 ( 21.49%) 0.4635*Al 1 s( 30.07%)p 2.25( 67.52%)d 0.08( 2.42%) 0.0000 -0.0001 0.5481 -0.0165 0.0000 -0.6585 -0.0694 0.0000 -0.4833 -0.0561 0.0000 0.0001 0.0001 0.1383 0.0000 -0.0001 0.0291 -0.0647 ( 78.51%) 0.8861*Br 6 s( 16.16%)p 5.19( 83.84%) 0.4020 -0.0044 0.7384 0.0147 0.5411 0.0132 -0.0003 0.0000 3. (1.95764) BD ( 1)Al 1 -Cl 7 ( 11.43%) 0.3381*Al 1 s( 19.44%)p 4.02( 78.14%)d 0.12( 2.43%) 0.0000 0.0011 -0.4393 -0.0370 0.0003 -0.5028 -0.0230 -0.0001 0.2086 0.0061 -0.0002 -0.6949 -0.0400 0.0517 -0.1161 0.0487 -0.0567 -0.0502 ( 88.57%) 0.9411*Cl 7 s( 16.64%)p 5.01( 83.36%) -0.4079 -0.0069 0.6564 -0.0018 -0.2645 0.0006 0.5768 -0.0008 4. (1.95769) BD ( 1)Al 1 -Cl 8 ( 11.46%) 0.3385*Al 1 s( 19.50%)p 4.00( 78.06%)d 0.13( 2.44%) 0.0000 -0.0011 0.4401 0.0364 -0.0003 0.5029 0.0232 0.0001 -0.2083 -0.0062 -0.0002 -0.6944 -0.0402 -0.0519 -0.1164 0.0487 0.0569 0.0503 ( 88.54%) 0.9410*Cl 8 s( 16.71%)p 4.98( 83.29%) 0.4087 0.0069 -0.6563 0.0018 0.2641 -0.0006 0.5766 -0.0007 5. (1.96429) BD ( 1)Al 2 -Cl 4 ( 16.60%) 0.4074*Al 2 s( 31.10%)p 2.11( 65.50%)d 0.11( 3.40%) 0.0000 0.0000 0.5568 -0.0313 0.0000 0.1304 0.0051 0.0000 -0.7952 -0.0754 0.0000 -0.0006 -0.0001 -0.0303 0.0000 0.0003 -0.1623 -0.0820 ( 83.40%) 0.9133*Cl 4 s( 25.97%)p 2.85( 74.03%) 0.5095 0.0087 -0.1361 -0.0006 0.8494 0.0185 0.0007 0.0000 6. (1.94987) BD ( 1)Al 2 -Br 5 ( 21.48%) 0.4635*Al 2 s( 30.05%)p 2.25( 67.54%)d 0.08( 2.42%) 0.0000 0.0001 -0.5479 0.0165 0.0000 -0.6589 -0.0694 0.0000 -0.4829 -0.0560 0.0000 0.0003 0.0001 -0.1383 0.0001 0.0001 -0.0292 0.0648 ( 78.52%) 0.8861*Br 5 s( 16.18%)p 5.18( 83.82%) -0.4023 0.0044 0.7387 0.0147 0.5405 0.0132 -0.0005 0.0000 7. (1.95779) BD ( 1)Al 2 -Cl 7 ( 11.47%) 0.3387*Al 2 s( 19.51%)p 4.00( 78.05%)d 0.13( 2.44%) 0.0000 0.0011 -0.4402 -0.0365 -0.0003 0.5023 0.0232 0.0001 -0.2084 -0.0062 -0.0002 -0.6946 -0.0402 0.0518 0.1164 -0.0488 -0.0568 -0.0505 ( 88.53%) 0.9409*Cl 7 s( 16.75%)p 4.97( 83.25%) -0.4092 -0.0069 -0.6553 0.0018 0.2640 -0.0006 0.5774 -0.0007 8. (1.95775) BD ( 1)Al 2 -Cl 8 ( 11.44%) 0.3382*Al 2 s( 19.46%)p 4.01( 78.10%)d 0.13( 2.44%) 0.0000 -0.0011 0.4396 0.0367 0.0003 -0.5028 -0.0230 -0.0001 0.2089 0.0062 -0.0002 -0.6945 -0.0401 -0.0519 0.1164 -0.0489 0.0567 0.0503 ( 88.56%) 0.9411*Cl 8 s( 16.74%)p 4.97( 83.26%) 0.4091 0.0069 0.6554 -0.0018 -0.2644 0.0006 0.5771 -0.0007 9. (2.00000) CR ( 1)Al 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99951) CR ( 2)Al 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0010 0.0001 0.0000 0.0011 0.0000 0.0000 -0.0005 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0001 11. (1.99992) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 1.0000 0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99992) CR ( 4)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99994) CR ( 5)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 14. (2.00000) CR ( 1)Al 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99951) CR ( 2)Al 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0010 0.0001 0.0000 -0.0011 0.0000 0.0000 0.0005 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0001 16. (1.99992) CR ( 3)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 -1.0000 -0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99993) CR ( 4)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99994) CR ( 5)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 19. (1.97537) LP ( 1)Cl 3 s( 73.69%)p 0.36( 26.31%) 0.8584 -0.0047 -0.0115 -0.0004 0.5127 0.0031 0.0007 0.0000 20. (1.92215) LP ( 2)Cl 3 s( 0.36%)p99.99( 99.64%) 0.0601 -0.0003 -0.9905 0.0068 -0.1229 0.0007 0.0076 -0.0001 21. (1.91600) LP ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0007 0.0000 -0.0076 0.0001 -0.0001 0.0000 -0.9999 0.0084 22. (1.97541) LP ( 1)Cl 4 s( 73.68%)p 0.36( 26.32%) 0.8584 -0.0047 0.0117 0.0004 -0.5129 -0.0031 -0.0005 0.0000 23. (1.92218) LP ( 2)Cl 4 s( 0.36%)p99.99( 99.64%) 0.0599 -0.0003 0.9906 -0.0068 0.1228 -0.0007 -0.0049 0.0000 24. (1.91608) LP ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0004 0.0000 0.0049 0.0000 -0.0003 0.0000 1.0000 -0.0084 25. (1.97720) LP ( 1)Br 5 s( 83.14%)p 0.20( 16.86%) 0.9118 0.0017 0.2704 0.0008 0.3090 0.0002 -0.0003 0.0000 26. (1.93374) LP ( 2)Br 5 s( 0.67%)p99.99( 99.33%) 0.0821 -0.0001 0.6172 -0.0043 -0.7825 0.0049 -0.0045 0.0000 27. (1.92790) LP ( 3)Br 5 s( 0.00%)p 1.00(100.00%) 0.0004 0.0000 0.0032 0.0000 -0.0031 0.0000 1.0000 -0.0083 28. (1.97717) LP ( 1)Br 6 s( 83.16%)p 0.20( 16.84%) 0.9119 0.0017 -0.2698 -0.0008 -0.3093 -0.0002 0.0004 0.0000 29. (1.93371) LP ( 2)Br 6 s( 0.68%)p99.99( 99.32%) 0.0824 -0.0001 -0.6178 0.0043 0.7819 -0.0049 0.0076 -0.0001 30. (1.92784) LP ( 3)Br 6 s( 0.00%)p 1.00(100.00%) 0.0009 0.0000 -0.0050 0.0000 0.0056 0.0000 -0.9999 0.0083 31. (1.97837) LP ( 1)Cl 7 s( 66.62%)p 0.50( 33.38%) 0.8162 -0.0071 -0.0005 0.0000 0.0002 0.0000 0.5778 -0.0005 32. (1.95582) LP ( 2)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.3737 0.0017 0.9275 0.0038 0.0000 0.0000 33. (1.97833) LP ( 1)Cl 8 s( 66.56%)p 0.50( 33.44%) 0.8158 -0.0072 0.0001 0.0000 0.0002 0.0000 -0.5782 0.0005 34. (1.95579) LP ( 2)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0001 0.0000 0.3737 0.0017 0.9275 0.0038 0.0005 0.0000 35. (0.02457) RY*( 1)Al 1 s( 0.93%)p39.11( 36.56%)d66.87( 62.51%) 0.0000 0.0000 0.0334 0.0907 0.0000 -0.1920 0.5227 0.0000 -0.0384 0.2324 0.0000 0.0008 -0.0018 -0.7318 -0.0026 0.0019 0.1664 0.2489 36. (0.02312) RY*( 2)Al 1 s( 1.20%)p37.92( 45.45%)d44.51( 53.35%) 0.0000 0.0000 0.0293 0.1055 0.0000 -0.0517 0.0277 0.0000 0.2024 -0.6404 0.0000 0.0007 -0.0015 0.0634 -0.0023 -0.0002 0.6969 0.2093 37. (0.01669) RY*( 3)Al 1 s( 0.00%)p 1.00( 19.72%)d 4.07( 80.28%) 0.0000 0.0000 0.0004 0.0021 0.0000 -0.0007 0.0017 0.0000 0.0004 -0.0007 0.0000 -0.1835 0.4044 -0.0029 0.7543 -0.4836 0.0021 0.0013 38. (0.00718) RY*( 4)Al 1 s( 0.00%)p 1.00( 1.46%)d67.56( 98.54%) 0.0000 0.0000 0.0000 0.0005 0.0000 -0.0001 -0.0004 0.0000 0.0000 -0.0012 0.0000 -0.0273 0.1176 0.0000 0.4855 0.8659 0.0008 0.0007 39. (0.00476) RY*( 5)Al 1 s( 15.38%)p 2.48( 38.20%)d 3.02( 46.42%) 0.0000 0.0000 0.0099 0.3921 0.0000 -0.0069 0.6064 0.0000 0.0277 0.1162 0.0000 -0.0001 -0.0019 0.5939 0.0007 -0.0001 -0.1318 0.3069 40. (0.00397) RY*( 6)Al 1 s( 4.96%)p 8.85( 43.93%)d10.29( 51.11%) 0.0000 0.0000 -0.0040 0.2228 0.0000 -0.0128 0.0188 0.0000 -0.0543 -0.6602 0.0000 -0.0001 -0.0014 -0.2579 -0.0001 -0.0003 -0.6488 0.1536 41. (0.00222) RY*( 7)Al 1 s( 0.00%)p 1.00( 82.00%)d 0.22( 18.00%) 0.0000 0.0000 0.0001 0.0028 0.0000 -0.0005 -0.0022 0.0000 0.0002 0.0009 0.0000 0.0240 0.9052 0.0004 -0.4103 0.1078 -0.0008 0.0057 42. (0.00185) RY*( 8)Al 1 s( 0.24%)p99.99( 31.30%)d99.99( 68.45%) 0.0000 0.0000 0.0182 0.0460 0.0000 -0.0578 -0.5061 0.0000 0.0319 0.2290 0.0000 -0.0002 -0.0057 0.0034 0.0022 -0.0011 -0.0393 0.8264 43. (0.00078) RY*( 9)Al 1 s( 77.15%)p 0.16( 12.19%)d 0.14( 10.65%) 0.0000 0.0000 -0.0178 0.8782 0.0000 -0.0237 -0.3097 0.0000 0.0162 0.1587 0.0000 -0.0001 -0.0021 -0.1260 -0.0006 0.0003 0.1146 -0.2784 44. (0.02458) RY*( 1)Al 2 s( 0.93%)p39.03( 36.42%)d67.15( 62.65%) 0.0000 0.0000 0.0335 0.0906 0.0000 0.1923 -0.5231 0.0000 0.0372 -0.2283 0.0000 -0.0006 0.0013 -0.7315 -0.0016 0.0014 0.1691 0.2506 45. (0.02312) RY*( 2)Al 2 s( 1.17%)p38.83( 45.56%)d45.41( 53.27%) 0.0000 0.0000 0.0291 0.1043 0.0000 0.0506 -0.0249 0.0000 -0.2026 0.6413 0.0000 -0.0005 0.0011 0.0673 -0.0016 -0.0006 0.6962 0.2084 46. (0.01673) RY*( 3)Al 2 s( 0.00%)p 1.00( 19.79%)d 4.05( 80.21%) 0.0000 0.0000 0.0002 0.0007 0.0000 0.0005 -0.0011 0.0000 -0.0003 0.0005 0.0000 0.1838 -0.4051 -0.0023 0.7541 -0.4832 0.0015 0.0002 47. (0.00718) RY*( 4)Al 2 s( 0.00%)p 1.00( 1.45%)d67.88( 98.55%) 0.0000 0.0000 0.0000 0.0002 0.0000 0.0001 0.0002 0.0000 0.0000 0.0007 0.0000 0.0272 -0.1174 0.0006 0.4853 0.8660 0.0012 0.0006 48. (0.00476) RY*( 5)Al 2 s( 15.39%)p 2.47( 38.06%)d 3.02( 46.54%) 0.0000 0.0000 0.0100 0.3922 0.0000 0.0070 -0.6057 0.0000 -0.0275 -0.1140 0.0000 0.0001 0.0012 0.5931 0.0010 -0.0007 -0.1342 0.3092 49. (0.00397) RY*( 6)Al 2 s( 4.89%)p 8.99( 43.99%)d10.44( 51.11%) 0.0000 0.0000 -0.0040 0.2212 0.0000 0.0128 -0.0153 0.0000 0.0542 0.6607 0.0000 0.0001 0.0009 -0.2592 0.0005 0.0003 -0.6483 0.1537 50. (0.00222) RY*( 7)Al 2 s( 0.00%)p 1.00( 81.94%)d 0.22( 18.06%) 0.0000 0.0000 0.0001 0.0019 0.0000 0.0005 0.0032 0.0000 -0.0003 -0.0014 0.0000 -0.0241 -0.9049 0.0004 -0.4108 0.1083 -0.0007 0.0075 51. (0.00186) RY*( 8)Al 2 s( 0.20%)p99.99( 31.30%)d99.99( 68.50%) 0.0000 0.0000 0.0182 0.0406 0.0000 0.0577 0.5059 0.0000 -0.0319 -0.2294 0.0000 0.0002 0.0073 0.0034 0.0036 -0.0015 -0.0388 0.8267 52. (0.00079) RY*( 9)Al 2 s( 77.29%)p 0.16( 12.30%)d 0.13( 10.41%) 0.0000 0.0000 -0.0177 0.8790 0.0000 0.0240 0.3110 0.0000 -0.0164 -0.1596 0.0000 0.0001 0.0009 -0.1264 -0.0002 0.0001 0.1148 -0.2737 53. (0.00017) RY*( 1)Cl 3 s( 76.15%)p 0.31( 23.85%) 0.0029 0.8726 -0.0001 -0.0496 0.0001 0.4859 0.0000 0.0000 54. (0.00007) RY*( 2)Cl 3 s( 0.62%)p99.99( 99.38%) 55. (0.00008) RY*( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 56. (0.00002) RY*( 4)Cl 3 s( 23.23%)p 3.30( 76.77%) 57. (0.00017) RY*( 1)Cl 4 s( 76.08%)p 0.31( 23.92%) 0.0029 0.8723 0.0001 0.0497 -0.0001 -0.4865 0.0000 0.0008 58. (0.00007) RY*( 2)Cl 4 s( 0.61%)p99.99( 99.39%) 59. (0.00008) RY*( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 60. (0.00002) RY*( 4)Cl 4 s( 23.30%)p 3.29( 76.70%) 61. (0.00012) RY*( 1)Br 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0011 0.0000 -0.0029 0.0000 0.0008 -0.0083 -1.0000 62. (0.00006) RY*( 2)Br 5 s( 15.26%)p 5.55( 84.74%) 63. (0.00007) RY*( 3)Br 5 s( 47.08%)p 1.12( 52.92%) 64. (0.00002) RY*( 4)Br 5 s( 37.67%)p 1.65( 62.33%) 65. (0.00012) RY*( 1)Br 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0002 0.0000 -0.0003 0.0000 -0.0004 -0.0083 -1.0000 66. (0.00006) RY*( 2)Br 6 s( 15.25%)p 5.56( 84.75%) 67. (0.00007) RY*( 3)Br 6 s( 47.16%)p 1.12( 52.84%) 68. (0.00002) RY*( 4)Br 6 s( 37.60%)p 1.66( 62.40%) 69. (0.00039) RY*( 1)Cl 7 s( 66.08%)p 0.51( 33.92%) 0.0001 0.8129 0.0000 -0.0019 0.0000 -0.0002 0.0105 0.5823 70. (0.00016) RY*( 2)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0010 0.5354 -0.0041 0.8446 0.0000 0.0019 71. (0.00009) RY*( 3)Cl 7 s( 0.00%)p 1.00(100.00%) 72. (0.00002) RY*( 4)Cl 7 s( 33.91%)p 1.95( 66.09%) 73. (0.00040) RY*( 1)Cl 8 s( 66.19%)p 0.51( 33.81%) 0.0001 0.8136 0.0000 0.0007 0.0000 0.0001 -0.0105 -0.5814 74. (0.00016) RY*( 2)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0009 0.5362 -0.0041 0.8441 0.0000 0.0008 75. (0.00009) RY*( 3)Cl 8 s( 0.00%)p 1.00(100.00%) 76. (0.00002) RY*( 4)Cl 8 s( 33.80%)p 1.96( 66.20%) 77. (0.08605) BD*( 1)Al 1 -Cl 3 ( 83.41%) 0.9133*Al 1 s( 31.12%)p 2.10( 65.48%)d 0.11( 3.40%) 0.0000 0.0000 -0.5570 0.0314 0.0000 0.1306 0.0051 0.0000 -0.7950 -0.0754 0.0000 -0.0005 -0.0001 0.0304 -0.0001 -0.0002 0.1624 0.0820 ( 16.59%) -0.4074*Cl 3 s( 25.95%)p 2.85( 74.05%) -0.5093 -0.0087 -0.1363 -0.0006 0.8495 0.0185 0.0006 0.0000 78. (0.08770) BD*( 1)Al 1 -Br 6 ( 78.51%) 0.8861*Al 1 s( 30.07%)p 2.25( 67.52%)d 0.08( 2.42%) 0.0000 -0.0001 0.5481 -0.0165 0.0000 -0.6585 -0.0694 0.0000 -0.4833 -0.0561 0.0000 0.0001 0.0001 0.1383 0.0000 -0.0001 0.0291 -0.0647 ( 21.49%) -0.4635*Br 6 s( 16.16%)p 5.19( 83.84%) 0.4020 -0.0044 0.7384 0.0147 0.5411 0.0132 -0.0003 0.0000 79. (0.16255) BD*( 1)Al 1 -Cl 7 ( 88.57%) 0.9411*Al 1 s( 19.44%)p 4.02( 78.14%)d 0.12( 2.43%) 0.0000 0.0011 -0.4393 -0.0370 0.0003 -0.5028 -0.0230 -0.0001 0.2086 0.0061 -0.0002 -0.6949 -0.0400 0.0517 -0.1161 0.0487 -0.0567 -0.0502 ( 11.43%) -0.3381*Cl 7 s( 16.64%)p 5.01( 83.36%) -0.4079 -0.0069 0.6564 -0.0018 -0.2645 0.0006 0.5768 -0.0008 80. (0.16204) BD*( 1)Al 1 -Cl 8 ( 88.54%) 0.9410*Al 1 s( 19.50%)p 4.00( 78.06%)d 0.13( 2.44%) 0.0000 -0.0011 0.4401 0.0364 -0.0003 0.5029 0.0232 0.0001 -0.2083 -0.0062 -0.0002 -0.6944 -0.0402 -0.0519 -0.1164 0.0487 0.0569 0.0503 ( 11.46%) -0.3385*Cl 8 s( 16.71%)p 4.98( 83.29%) 0.4087 0.0069 -0.6563 0.0018 0.2641 -0.0006 0.5766 -0.0007 81. (0.08609) BD*( 1)Al 2 -Cl 4 ( 83.40%) 0.9133*Al 2 s( 31.10%)p 2.11( 65.50%)d 0.11( 3.40%) 0.0000 0.0000 0.5568 -0.0313 0.0000 0.1304 0.0051 0.0000 -0.7952 -0.0754 0.0000 -0.0006 -0.0001 -0.0303 0.0000 0.0003 -0.1623 -0.0820 ( 16.60%) -0.4074*Cl 4 s( 25.97%)p 2.85( 74.03%) 0.5095 0.0087 -0.1361 -0.0006 0.8494 0.0185 0.0007 0.0000 82. (0.08774) BD*( 1)Al 2 -Br 5 ( 78.52%) 0.8861*Al 2 s( 30.05%)p 2.25( 67.54%)d 0.08( 2.42%) 0.0000 0.0001 -0.5479 0.0165 0.0000 -0.6589 -0.0694 0.0000 -0.4829 -0.0560 0.0000 0.0003 0.0001 -0.1383 0.0001 0.0001 -0.0292 0.0648 ( 21.48%) -0.4635*Br 5 s( 16.18%)p 5.18( 83.82%) -0.4023 0.0044 0.7387 0.0147 0.5405 0.0132 -0.0005 0.0000 83. (0.16195) BD*( 1)Al 2 -Cl 7 ( 88.53%) 0.9409*Al 2 s( 19.51%)p 4.00( 78.05%)d 0.13( 2.44%) 0.0000 0.0011 -0.4402 -0.0365 -0.0003 0.5023 0.0232 0.0001 -0.2084 -0.0062 -0.0002 -0.6946 -0.0402 0.0518 0.1164 -0.0488 -0.0568 -0.0505 ( 11.47%) -0.3387*Cl 7 s( 16.75%)p 4.97( 83.25%) -0.4092 -0.0069 -0.6553 0.0018 0.2640 -0.0006 0.5774 -0.0007 84. (0.16230) BD*( 1)Al 2 -Cl 8 ( 88.56%) 0.9411*Al 2 s( 19.46%)p 4.01( 78.10%)d 0.13( 2.44%) 0.0000 -0.0011 0.4396 0.0367 0.0003 -0.5028 -0.0230 -0.0001 0.2089 0.0062 -0.0002 -0.6945 -0.0401 -0.0519 0.1164 -0.0489 0.0567 0.0503 ( 11.44%) -0.3382*Cl 8 s( 16.74%)p 4.97( 83.26%) 0.4091 0.0069 0.6554 -0.0018 -0.2644 0.0006 0.5771 -0.0007 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Al 1 -Cl 3 90.0 97.1 90.0 98.9 1.7 90.0 279.0 1.8 2. BD ( 1)Al 1 -Br 6 90.0 218.3 90.0 216.5 1.7 90.0 36.4 1.9 3. BD ( 1)Al 1 -Cl 7 44.0 337.7 37.7 337.8 6.3 129.2 158.0 6.8 4. BD ( 1)Al 1 -Cl 8 136.0 337.7 142.3 337.8 6.3 50.8 158.1 6.8 5. BD ( 1)Al 2 -Cl 4 90.0 277.1 90.0 278.8 1.7 90.0 98.9 1.8 6. BD ( 1)Al 2 -Br 5 90.0 38.2 90.0 36.5 1.7 90.0 216.3 1.9 7. BD ( 1)Al 2 -Cl 7 43.9 157.7 37.7 157.8 6.3 129.3 338.1 6.8 8. BD ( 1)Al 2 -Cl 8 136.0 157.7 142.3 157.8 6.3 50.7 338.0 6.8 19. LP ( 1)Cl 3 -- -- 89.9 91.3 -- -- -- -- 20. LP ( 2)Cl 3 -- -- 89.6 187.1 -- -- -- -- 21. LP ( 3)Cl 3 -- -- 179.6 180.9 -- -- -- -- 22. LP ( 1)Cl 4 -- -- 90.1 271.4 -- -- -- -- 23. LP ( 2)Cl 4 -- -- 90.3 7.1 -- -- -- -- 24. LP ( 3)Cl 4 -- -- 0.3 357.1 -- -- -- -- 26. LP ( 2)Br 5 -- -- 90.3 308.2 -- -- -- -- 27. LP ( 3)Br 5 -- -- 0.3 315.2 -- -- -- -- 29. LP ( 2)Br 6 -- -- 89.6 128.3 -- -- -- -- 30. LP ( 3)Br 6 -- -- 179.6 131.6 -- -- -- -- 31. LP ( 1)Cl 7 -- -- 0.1 156.5 -- -- -- -- 32. LP ( 2)Cl 7 -- -- 90.0 68.0 -- -- -- -- 33. LP ( 1)Cl 8 -- -- 180.0 0.0 -- -- -- -- 34. LP ( 2)Cl 8 -- -- 90.0 68.0 -- -- -- -- 79. BD*( 1)Al 1 -Cl 7 44.0 337.7 37.7 337.8 6.3 129.2 158.0 6.8 80. BD*( 1)Al 1 -Cl 8 136.0 337.7 142.3 337.8 6.3 50.8 158.1 6.8 83. BD*( 1)Al 2 -Cl 7 43.9 157.7 37.7 157.8 6.3 129.3 338.1 6.8 84. BD*( 1)Al 2 -Cl 8 136.0 157.7 142.3 157.8 6.3 50.7 338.0 6.8 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Cl 3 / 78. BD*( 1)Al 1 -Br 6 2.05 0.65 0.033 1. BD ( 1)Al 1 -Cl 3 / 79. BD*( 1)Al 1 -Cl 7 2.98 0.58 0.038 1. BD ( 1)Al 1 -Cl 3 / 80. BD*( 1)Al 1 -Cl 8 2.98 0.58 0.038 2. BD ( 1)Al 1 -Br 6 / 77. BD*( 1)Al 1 -Cl 3 2.99 0.61 0.039 2. BD ( 1)Al 1 -Br 6 / 79. BD*( 1)Al 1 -Cl 7 3.43 0.47 0.037 2. BD ( 1)Al 1 -Br 6 / 80. BD*( 1)Al 1 -Cl 8 3.43 0.47 0.037 3. BD ( 1)Al 1 -Cl 7 / 77. BD*( 1)Al 1 -Cl 3 2.03 0.64 0.033 3. BD ( 1)Al 1 -Cl 7 / 78. BD*( 1)Al 1 -Br 6 1.71 0.57 0.028 3. BD ( 1)Al 1 -Cl 7 / 80. BD*( 1)Al 1 -Cl 8 2.93 0.50 0.035 3. BD ( 1)Al 1 -Cl 7 / 81. BD*( 1)Al 2 -Cl 4 0.50 0.64 0.016 3. BD ( 1)Al 1 -Cl 7 / 82. BD*( 1)Al 2 -Br 5 0.51 0.57 0.015 3. BD ( 1)Al 1 -Cl 7 / 83. BD*( 1)Al 2 -Cl 7 0.93 0.50 0.020 3. BD ( 1)Al 1 -Cl 7 / 84. BD*( 1)Al 2 -Cl 8 2.38 0.50 0.032 4. BD ( 1)Al 1 -Cl 8 / 77. BD*( 1)Al 1 -Cl 3 2.04 0.64 0.033 4. BD ( 1)Al 1 -Cl 8 / 78. BD*( 1)Al 1 -Br 6 1.71 0.57 0.028 4. BD ( 1)Al 1 -Cl 8 / 79. BD*( 1)Al 1 -Cl 7 2.95 0.50 0.035 4. BD ( 1)Al 1 -Cl 8 / 82. BD*( 1)Al 2 -Br 5 0.51 0.57 0.015 4. BD ( 1)Al 1 -Cl 8 / 83. BD*( 1)Al 2 -Cl 7 2.35 0.50 0.032 4. BD ( 1)Al 1 -Cl 8 / 84. BD*( 1)Al 2 -Cl 8 0.93 0.50 0.020 5. BD ( 1)Al 2 -Cl 4 / 82. BD*( 1)Al 2 -Br 5 2.04 0.65 0.033 5. BD ( 1)Al 2 -Cl 4 / 83. BD*( 1)Al 2 -Cl 7 2.98 0.58 0.038 5. BD ( 1)Al 2 -Cl 4 / 84. BD*( 1)Al 2 -Cl 8 2.98 0.58 0.038 6. BD ( 1)Al 2 -Br 5 / 81. BD*( 1)Al 2 -Cl 4 2.98 0.61 0.038 6. BD ( 1)Al 2 -Br 5 / 83. BD*( 1)Al 2 -Cl 7 3.43 0.47 0.037 6. BD ( 1)Al 2 -Br 5 / 84. BD*( 1)Al 2 -Cl 8 3.43 0.47 0.037 7. BD ( 1)Al 2 -Cl 7 / 78. BD*( 1)Al 1 -Br 6 0.50 0.57 0.015 7. BD ( 1)Al 2 -Cl 7 / 79. BD*( 1)Al 1 -Cl 7 0.93 0.50 0.020 7. BD ( 1)Al 2 -Cl 7 / 80. BD*( 1)Al 1 -Cl 8 2.35 0.50 0.032 7. BD ( 1)Al 2 -Cl 7 / 81. BD*( 1)Al 2 -Cl 4 2.04 0.64 0.033 7. BD ( 1)Al 2 -Cl 7 / 82. BD*( 1)Al 2 -Br 5 1.71 0.57 0.028 7. BD ( 1)Al 2 -Cl 7 / 84. BD*( 1)Al 2 -Cl 8 2.95 0.50 0.035 8. BD ( 1)Al 2 -Cl 8 / 78. BD*( 1)Al 1 -Br 6 0.51 0.57 0.015 8. BD ( 1)Al 2 -Cl 8 / 79. BD*( 1)Al 1 -Cl 7 2.37 0.50 0.032 8. BD ( 1)Al 2 -Cl 8 / 80. BD*( 1)Al 1 -Cl 8 0.93 0.50 0.020 8. BD ( 1)Al 2 -Cl 8 / 81. BD*( 1)Al 2 -Cl 4 2.04 0.64 0.033 8. BD ( 1)Al 2 -Cl 8 / 82. BD*( 1)Al 2 -Br 5 1.71 0.57 0.028 8. BD ( 1)Al 2 -Cl 8 / 83. BD*( 1)Al 2 -Cl 7 2.93 0.50 0.035 10. CR ( 2)Al 1 / 79. BD*( 1)Al 1 -Cl 7 0.54 4.83 0.048 10. CR ( 2)Al 1 / 80. BD*( 1)Al 1 -Cl 8 0.54 4.84 0.047 10. CR ( 2)Al 1 / 83. BD*( 1)Al 2 -Cl 7 0.77 4.84 0.057 10. CR ( 2)Al 1 / 84. BD*( 1)Al 2 -Cl 8 0.77 4.84 0.057 15. CR ( 2)Al 2 / 79. BD*( 1)Al 1 -Cl 7 0.77 4.83 0.057 15. CR ( 2)Al 2 / 80. BD*( 1)Al 1 -Cl 8 0.77 4.84 0.057 15. CR ( 2)Al 2 / 83. BD*( 1)Al 2 -Cl 7 0.54 4.84 0.047 15. CR ( 2)Al 2 / 84. BD*( 1)Al 2 -Cl 8 0.54 4.84 0.047 19. LP ( 1)Cl 3 / 36. RY*( 2)Al 1 3.73 1.16 0.059 19. LP ( 1)Cl 3 / 40. RY*( 6)Al 1 0.64 0.96 0.022 19. LP ( 1)Cl 3 / 53. RY*( 1)Cl 3 1.05 8.10 0.083 19. LP ( 1)Cl 3 / 56. RY*( 4)Cl 3 0.54 2.13 0.030 19. LP ( 1)Cl 3 / 77. BD*( 1)Al 1 -Cl 3 0.76 0.74 0.021 19. LP ( 1)Cl 3 / 78. BD*( 1)Al 1 -Br 6 1.13 0.68 0.025 20. LP ( 2)Cl 3 / 35. RY*( 1)Al 1 4.08 0.83 0.053 20. LP ( 2)Cl 3 / 39. RY*( 5)Al 1 0.61 0.66 0.018 20. LP ( 2)Cl 3 / 66. RY*( 2)Br 6 0.61 3.80 0.044 20. LP ( 2)Cl 3 / 67. RY*( 3)Br 6 0.62 10.56 0.074 20. LP ( 2)Cl 3 / 68. RY*( 4)Br 6 0.56 6.60 0.055 20. LP ( 2)Cl 3 / 78. BD*( 1)Al 1 -Br 6 6.99 0.38 0.046 20. LP ( 2)Cl 3 / 79. BD*( 1)Al 1 -Cl 7 3.57 0.31 0.030 20. LP ( 2)Cl 3 / 80. BD*( 1)Al 1 -Cl 8 3.73 0.31 0.031 21. LP ( 3)Cl 3 / 37. RY*( 3)Al 1 2.20 0.92 0.041 21. LP ( 3)Cl 3 / 38. RY*( 4)Al 1 1.25 0.76 0.028 21. LP ( 3)Cl 3 / 79. BD*( 1)Al 1 -Cl 7 7.47 0.31 0.044 21. LP ( 3)Cl 3 / 80. BD*( 1)Al 1 -Cl 8 7.28 0.31 0.043 22. LP ( 1)Cl 4 / 45. RY*( 2)Al 2 3.74 1.16 0.059 22. LP ( 1)Cl 4 / 49. RY*( 6)Al 2 0.63 0.96 0.022 22. LP ( 1)Cl 4 / 57. RY*( 1)Cl 4 1.04 8.10 0.083 22. LP ( 1)Cl 4 / 60. RY*( 4)Cl 4 0.54 2.13 0.030 22. LP ( 1)Cl 4 / 81. BD*( 1)Al 2 -Cl 4 0.75 0.74 0.021 22. LP ( 1)Cl 4 / 82. BD*( 1)Al 2 -Br 5 1.12 0.68 0.025 23. LP ( 2)Cl 4 / 44. RY*( 1)Al 2 4.09 0.83 0.053 23. LP ( 2)Cl 4 / 48. RY*( 5)Al 2 0.61 0.66 0.018 23. LP ( 2)Cl 4 / 62. RY*( 2)Br 5 0.61 3.80 0.044 23. LP ( 2)Cl 4 / 63. RY*( 3)Br 5 0.62 10.55 0.074 23. LP ( 2)Cl 4 / 64. RY*( 4)Br 5 0.56 6.61 0.055 23. LP ( 2)Cl 4 / 82. BD*( 1)Al 2 -Br 5 7.00 0.38 0.046 23. LP ( 2)Cl 4 / 83. BD*( 1)Al 2 -Cl 7 3.69 0.31 0.031 23. LP ( 2)Cl 4 / 84. BD*( 1)Al 2 -Cl 8 3.60 0.31 0.030 24. LP ( 3)Cl 4 / 46. RY*( 3)Al 2 2.20 0.92 0.041 24. LP ( 3)Cl 4 / 47. RY*( 4)Al 2 1.25 0.76 0.028 24. LP ( 3)Cl 4 / 83. BD*( 1)Al 2 -Cl 7 7.32 0.31 0.043 24. LP ( 3)Cl 4 / 84. BD*( 1)Al 2 -Cl 8 7.43 0.31 0.043 25. LP ( 1)Br 5 / 44. RY*( 1)Al 2 2.57 1.13 0.048 25. LP ( 1)Br 5 / 45. RY*( 2)Al 2 0.93 1.16 0.029 25. LP ( 1)Br 5 / 48. RY*( 5)Al 2 1.00 0.95 0.028 25. LP ( 1)Br 5 / 62. RY*( 2)Br 5 0.86 4.10 0.053 25. LP ( 1)Br 5 / 63. RY*( 3)Br 5 1.15 10.85 0.100 25. LP ( 1)Br 5 / 64. RY*( 4)Br 5 1.04 6.91 0.076 25. LP ( 1)Br 5 / 81. BD*( 1)Al 2 -Cl 4 1.03 0.75 0.025 25. LP ( 1)Br 5 / 82. BD*( 1)Al 2 -Br 5 0.76 0.68 0.021 26. LP ( 2)Br 5 / 44. RY*( 1)Al 2 0.66 0.79 0.021 26. LP ( 2)Br 5 / 45. RY*( 2)Al 2 2.10 0.82 0.038 26. LP ( 2)Br 5 / 49. RY*( 6)Al 2 0.66 0.63 0.018 26. LP ( 2)Br 5 / 57. RY*( 1)Cl 4 0.80 7.76 0.072 26. LP ( 2)Br 5 / 81. BD*( 1)Al 2 -Cl 4 5.38 0.41 0.042 26. LP ( 2)Br 5 / 83. BD*( 1)Al 2 -Cl 7 2.88 0.27 0.026 26. LP ( 2)Br 5 / 84. BD*( 1)Al 2 -Cl 8 2.82 0.27 0.025 27. LP ( 3)Br 5 / 46. RY*( 3)Al 2 0.88 0.88 0.025 27. LP ( 3)Br 5 / 47. RY*( 4)Al 2 1.45 0.72 0.029 27. LP ( 3)Br 5 / 83. BD*( 1)Al 2 -Cl 7 5.63 0.27 0.036 27. LP ( 3)Br 5 / 84. BD*( 1)Al 2 -Cl 8 5.71 0.27 0.036 28. LP ( 1)Br 6 / 35. RY*( 1)Al 1 2.59 1.12 0.048 28. LP ( 1)Br 6 / 36. RY*( 2)Al 1 0.92 1.16 0.029 28. LP ( 1)Br 6 / 39. RY*( 5)Al 1 1.01 0.95 0.028 28. LP ( 1)Br 6 / 66. RY*( 2)Br 6 0.86 4.10 0.053 28. LP ( 1)Br 6 / 67. RY*( 3)Br 6 1.15 10.86 0.100 28. LP ( 1)Br 6 / 68. RY*( 4)Br 6 1.04 6.90 0.076 28. LP ( 1)Br 6 / 77. BD*( 1)Al 1 -Cl 3 1.04 0.75 0.025 28. LP ( 1)Br 6 / 78. BD*( 1)Al 1 -Br 6 0.77 0.68 0.021 29. LP ( 2)Br 6 / 35. RY*( 1)Al 1 0.65 0.79 0.020 29. LP ( 2)Br 6 / 36. RY*( 2)Al 1 2.11 0.82 0.038 29. LP ( 2)Br 6 / 40. RY*( 6)Al 1 0.66 0.63 0.019 29. LP ( 2)Br 6 / 53. RY*( 1)Cl 3 0.80 7.76 0.072 29. LP ( 2)Br 6 / 77. BD*( 1)Al 1 -Cl 3 5.37 0.41 0.042 29. LP ( 2)Br 6 / 79. BD*( 1)Al 1 -Cl 7 2.79 0.27 0.025 29. LP ( 2)Br 6 / 80. BD*( 1)Al 1 -Cl 8 2.91 0.27 0.026 30. LP ( 3)Br 6 / 37. RY*( 3)Al 1 0.87 0.88 0.025 30. LP ( 3)Br 6 / 38. RY*( 4)Al 1 1.45 0.72 0.029 30. LP ( 3)Br 6 / 79. BD*( 1)Al 1 -Cl 7 5.74 0.27 0.036 30. LP ( 3)Br 6 / 80. BD*( 1)Al 1 -Cl 8 5.60 0.27 0.035 31. LP ( 1)Cl 7 / 37. RY*( 3)Al 1 0.83 1.22 0.028 31. LP ( 1)Cl 7 / 46. RY*( 3)Al 2 0.83 1.22 0.029 31. LP ( 1)Cl 7 / 69. RY*( 1)Cl 7 0.65 7.42 0.062 32. LP ( 2)Cl 7 / 36. RY*( 2)Al 1 0.59 0.89 0.021 32. LP ( 2)Cl 7 / 45. RY*( 2)Al 2 0.60 0.89 0.021 32. LP ( 2)Cl 7 / 77. BD*( 1)Al 1 -Cl 3 2.59 0.48 0.032 32. LP ( 2)Cl 7 / 78. BD*( 1)Al 1 -Br 6 2.45 0.41 0.029 32. LP ( 2)Cl 7 / 81. BD*( 1)Al 2 -Cl 4 2.62 0.48 0.032 32. LP ( 2)Cl 7 / 82. BD*( 1)Al 2 -Br 5 2.48 0.41 0.029 33. LP ( 1)Cl 8 / 37. RY*( 3)Al 1 0.83 1.22 0.028 33. LP ( 1)Cl 8 / 46. RY*( 3)Al 2 0.84 1.22 0.029 33. LP ( 1)Cl 8 / 73. RY*( 1)Cl 8 0.65 7.43 0.063 34. LP ( 2)Cl 8 / 36. RY*( 2)Al 1 0.60 0.89 0.021 34. LP ( 2)Cl 8 / 45. RY*( 2)Al 2 0.60 0.89 0.021 34. LP ( 2)Cl 8 / 77. BD*( 1)Al 1 -Cl 3 2.61 0.48 0.032 34. LP ( 2)Cl 8 / 78. BD*( 1)Al 1 -Br 6 2.48 0.41 0.029 34. LP ( 2)Cl 8 / 81. BD*( 1)Al 2 -Cl 4 2.61 0.48 0.032 34. LP ( 2)Cl 8 / 82. BD*( 1)Al 2 -Br 5 2.47 0.41 0.029 79. BD*( 1)Al 1 -Cl 7 / 37. RY*( 3)Al 1 0.74 0.62 0.064 79. BD*( 1)Al 1 -Cl 7 / 69. RY*( 1)Cl 7 0.54 6.81 0.190 79. BD*( 1)Al 1 -Cl 7 / 77. BD*( 1)Al 1 -Cl 3 1.74 0.14 0.040 79. BD*( 1)Al 1 -Cl 7 / 78. BD*( 1)Al 1 -Br 6 3.40 0.07 0.040 80. BD*( 1)Al 1 -Cl 8 / 37. RY*( 3)Al 1 0.73 0.62 0.063 80. BD*( 1)Al 1 -Cl 8 / 73. RY*( 1)Cl 8 0.55 6.82 0.191 80. BD*( 1)Al 1 -Cl 8 / 77. BD*( 1)Al 1 -Cl 3 1.76 0.14 0.040 80. BD*( 1)Al 1 -Cl 8 / 78. BD*( 1)Al 1 -Br 6 3.44 0.07 0.040 83. BD*( 1)Al 2 -Cl 7 / 46. RY*( 3)Al 2 0.73 0.62 0.063 83. BD*( 1)Al 2 -Cl 7 / 69. RY*( 1)Cl 7 0.55 6.81 0.192 83. BD*( 1)Al 2 -Cl 7 / 81. BD*( 1)Al 2 -Cl 4 1.76 0.14 0.040 83. BD*( 1)Al 2 -Cl 7 / 82. BD*( 1)Al 2 -Br 5 3.44 0.07 0.040 84. BD*( 1)Al 2 -Cl 8 / 46. RY*( 3)Al 2 0.74 0.62 0.064 84. BD*( 1)Al 2 -Cl 8 / 73. RY*( 1)Cl 8 0.55 6.82 0.191 84. BD*( 1)Al 2 -Cl 8 / 81. BD*( 1)Al 2 -Cl 4 1.75 0.14 0.040 84. BD*( 1)Al 2 -Cl 8 / 82. BD*( 1)Al 2 -Br 5 3.41 0.07 0.040 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Cl 3 1.96422 -0.62780 79(g),80(g),78(g) 2. BD ( 1)Al 1 -Br 6 1.94975 -0.51703 79(g),80(g),77(g) 3. BD ( 1)Al 1 -Cl 7 1.95764 -0.54464 80(g),84(v),77(g),78(g) 83(g),82(v),81(v) 4. BD ( 1)Al 1 -Cl 8 1.95769 -0.54557 79(g),83(v),77(g),78(g) 84(g),82(v) 5. BD ( 1)Al 2 -Cl 4 1.96429 -0.62763 84(g),83(g),82(g) 6. BD ( 1)Al 2 -Br 5 1.94987 -0.51691 84(g),83(g),81(g) 7. BD ( 1)Al 2 -Cl 7 1.95779 -0.54572 84(g),80(v),81(g),82(g) 79(g),78(v) 8. BD ( 1)Al 2 -Cl 8 1.95775 -0.54555 83(g),79(v),81(g),82(g) 80(g),78(v) 9. CR ( 1)Al 1 2.00000 -55.56457 10. CR ( 2)Al 1 1.99951 -4.88050 84(v),83(v),79(g),80(g) 11. CR ( 3)Al 1 1.99992 -2.82818 12. CR ( 4)Al 1 1.99992 -2.82554 13. CR ( 5)Al 1 1.99994 -2.82982 14. CR ( 1)Al 2 2.00000 -55.56441 15. CR ( 2)Al 2 1.99951 -4.88013 79(v),80(v),84(g),83(g) 16. CR ( 3)Al 2 1.99992 -2.82793 17. CR ( 4)Al 2 1.99993 -2.82530 18. CR ( 5)Al 2 1.99994 -2.82957 19. LP ( 1)Cl 3 1.97537 -0.64894 36(v),78(v),53(g),77(g) 40(v),56(g) 20. LP ( 2)Cl 3 1.92215 -0.35151 78(v),35(v),80(v),79(v) 67(r),66(r),39(v),68(r) 21. LP ( 3)Cl 3 1.91600 -0.35149 79(v),80(v),37(v),38(v) 22. LP ( 1)Cl 4 1.97541 -0.64868 45(v),82(v),57(g),81(g) 49(v),60(g) 23. LP ( 2)Cl 4 1.92218 -0.35129 82(v),44(v),83(v),84(v) 63(r),62(r),48(v),64(r) 24. LP ( 3)Cl 4 1.91608 -0.35128 84(v),83(v),46(v),47(v) 25. LP ( 1)Br 5 1.97720 -0.65079 44(v),63(g),81(v),64(g) 48(v),45(v),62(g),82(g) 26. LP ( 2)Br 5 1.93374 -0.31502 81(v),83(v),84(v),45(v) 57(r),49(v),44(v) 27. LP ( 3)Br 5 1.92790 -0.31386 84(v),83(v),47(v),46(v) 28. LP ( 1)Br 6 1.97717 -0.65105 35(v),67(g),77(v),68(g) 39(v),36(v),66(g),78(g) 29. LP ( 2)Br 6 1.93371 -0.31523 77(v),80(v),79(v),36(v) 53(r),40(v),35(v) 30. LP ( 3)Br 6 1.92784 -0.31405 79(v),80(v),38(v),37(v) 31. LP ( 1)Cl 7 1.97837 -0.65189 46(v),37(v),69(g) 32. LP ( 2)Cl 7 1.95582 -0.38350 81(v),77(v),82(v),78(v) 45(v),36(v) 33. LP ( 1)Cl 8 1.97833 -0.65178 46(v),37(v),73(g) 34. LP ( 2)Cl 8 1.95579 -0.38367 77(v),81(v),78(v),82(v) 45(v),36(v) 35. RY*( 1)Al 1 0.02457 0.47390 36. RY*( 2)Al 1 0.02312 0.50804 37. RY*( 3)Al 1 0.01669 0.57029 38. RY*( 4)Al 1 0.00718 0.40491 39. RY*( 5)Al 1 0.00476 0.30374 40. RY*( 6)Al 1 0.00397 0.31210 41. RY*( 7)Al 1 0.00222 0.21291 42. RY*( 8)Al 1 0.00185 0.36264 43. RY*( 9)Al 1 0.00078 0.26912 44. RY*( 1)Al 2 0.02458 0.47446 45. RY*( 2)Al 2 0.02312 0.50821 46. RY*( 3)Al 2 0.01673 0.57074 47. RY*( 4)Al 2 0.00718 0.40509 48. RY*( 5)Al 2 0.00476 0.30413 49. RY*( 6)Al 2 0.00397 0.31230 50. RY*( 7)Al 2 0.00222 0.21325 51. RY*( 8)Al 2 0.00186 0.36283 52. RY*( 9)Al 2 0.00079 0.26873 53. RY*( 1)Cl 3 0.00017 7.44920 54. RY*( 2)Cl 3 0.00007 0.78491 55. RY*( 3)Cl 3 0.00008 0.72925 56. RY*( 4)Cl 3 0.00002 1.47827 57. RY*( 1)Cl 4 0.00017 7.44702 58. RY*( 2)Cl 4 0.00007 0.78488 59. RY*( 3)Cl 4 0.00008 0.72950 60. RY*( 4)Cl 4 0.00002 1.48202 61. RY*( 1)Br 5 0.00012 0.54635 62. RY*( 2)Br 5 0.00006 3.45048 63. RY*( 3)Br 5 0.00007 10.19590 64. RY*( 4)Br 5 0.00002 6.25741 65. RY*( 1)Br 6 0.00012 0.54611 66. RY*( 2)Br 6 0.00006 3.44709 67. RY*( 3)Br 6 0.00007 10.21060 68. RY*( 4)Br 6 0.00002 6.24519 69. RY*( 1)Cl 7 0.00039 6.76694 70. RY*( 2)Cl 7 0.00016 0.71856 71. RY*( 3)Cl 7 0.00009 0.86529 72. RY*( 4)Cl 7 0.00002 2.13295 73. RY*( 1)Cl 8 0.00040 6.77807 74. RY*( 2)Cl 8 0.00016 0.71854 75. RY*( 3)Cl 8 0.00009 0.86525 76. RY*( 4)Cl 8 0.00002 2.12646 77. BD*( 1)Al 1 -Cl 3 0.08605 0.09440 78. BD*( 1)Al 1 -Br 6 0.08770 0.02680 79. BD*( 1)Al 1 -Cl 7 0.16255 -0.04562 80(g),83(g),84(v),78(g) 77(g),37(g),69(g) 80. BD*( 1)Al 1 -Cl 8 0.16204 -0.04496 84(g),79(g),83(v),78(g) 77(g),37(g),73(g) 81. BD*( 1)Al 2 -Cl 4 0.08609 0.09457 82. BD*( 1)Al 2 -Br 5 0.08774 0.02704 83. BD*( 1)Al 2 -Cl 7 0.16195 -0.04458 84(g),79(g),80(v),82(g) 81(g),46(g),69(g) 84. BD*( 1)Al 2 -Cl 8 0.16230 -0.04494 80(g),83(g),79(v),82(g) 81(g),46(g),73(g) ------------------------------- Total Lewis 162.83065 ( 99.2870%) Valence non-Lewis 0.99643 ( 0.6076%) Rydberg non-Lewis 0.17292 ( 0.1054%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 592 LenP2D= 2183. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.002390136 0.020385851 0.000007706 2 13 0.002224465 -0.020347711 0.000096226 3 17 -0.002755653 0.001859994 -0.000007643 4 17 0.002760406 -0.001865203 0.000007051 5 35 0.014185157 0.022304941 -0.000037396 6 35 -0.014183718 -0.022350462 0.000040990 7 17 0.000079782 -0.000081204 -0.030750136 8 17 0.000079697 0.000093793 0.030643202 ------------------------------------------------------------------- Cartesian Forces: Max 0.030750136 RMS 0.013144220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026434872 RMS 0.009354167 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 --- 0.00230 0.08882 0.08882 0.09556 0.09608 Eigenvalues --- 0.09744 0.10744 0.10795 0.13989 0.13990 Eigenvalues --- 0.14010 0.14010 0.15936 0.16372 0.17370 Eigenvalues --- 0.24723 0.24734 0.25000 RFO step: Lambda=-2.42282187D-02 EMin= 2.30000218D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.668 Iteration 1 RMS(Cart)= 0.05289500 RMS(Int)= 0.00025760 Iteration 2 RMS(Cart)= 0.00033331 RMS(Int)= 0.00003450 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00003450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98189 -0.00297 0.00000 -0.00732 -0.00732 3.97457 R2 4.51645 -0.02643 0.00000 -0.15629 -0.15629 4.36015 R3 4.69838 -0.01780 0.00000 -0.09947 -0.09946 4.59892 R4 4.69181 -0.01774 0.00000 -0.09861 -0.09862 4.59319 R5 3.98218 -0.00298 0.00000 -0.00734 -0.00734 3.97484 R6 4.51645 -0.02640 0.00000 -0.15607 -0.15607 4.36038 R7 4.69027 -0.01773 0.00000 -0.09843 -0.09843 4.59184 R8 4.69319 -0.01765 0.00000 -0.09832 -0.09832 4.59487 A1 2.11417 0.00280 0.00000 0.01306 0.01303 2.12721 A2 1.91860 0.00060 0.00000 0.00000 -0.00006 1.91854 A3 1.91966 0.00059 0.00000 0.00001 -0.00005 1.91961 A4 1.91850 0.00050 0.00000 -0.00051 -0.00057 1.91793 A5 1.91968 0.00050 0.00000 -0.00052 -0.00058 1.91911 A6 1.60597 -0.00770 0.00000 -0.02098 -0.02101 1.58496 A7 2.11350 0.00281 0.00000 0.01313 0.01310 2.12660 A8 1.91949 0.00060 0.00000 0.00005 0.00000 1.91949 A9 1.91862 0.00060 0.00000 0.00003 -0.00002 1.91860 A10 1.91958 0.00051 0.00000 -0.00047 -0.00054 1.91905 A11 1.91850 0.00051 0.00000 -0.00047 -0.00053 1.91797 A12 1.60746 -0.00774 0.00000 -0.02128 -0.02131 1.58615 A13 1.53450 0.00773 0.00000 0.02121 0.02125 1.55575 A14 1.53525 0.00771 0.00000 0.02105 0.02107 1.55632 D1 -1.95722 0.00238 0.00000 0.00852 0.00849 -1.94873 D2 1.95659 -0.00249 0.00000 -0.00915 -0.00912 1.94748 D3 -0.00032 0.00000 0.00000 0.00001 0.00001 -0.00031 D4 1.95627 -0.00238 0.00000 -0.00855 -0.00852 1.94775 D5 -1.95554 0.00250 0.00000 0.00917 0.00914 -1.94640 D6 0.00032 0.00000 0.00000 -0.00001 -0.00001 0.00031 D7 -1.95624 0.00239 0.00000 0.00861 0.00858 -1.94765 D8 1.95676 -0.00251 0.00000 -0.00927 -0.00924 1.94752 D9 0.00032 0.00000 0.00000 -0.00001 -0.00001 0.00031 D10 1.95701 -0.00238 0.00000 -0.00857 -0.00854 1.94846 D11 -1.95772 0.00250 0.00000 0.00925 0.00922 -1.94850 D12 -0.00032 0.00000 0.00000 0.00001 0.00001 -0.00031 Item Value Threshold Converged? Maximum Force 0.026435 0.000450 NO RMS Force 0.009354 0.000300 NO Maximum Displacement 0.151521 0.001800 NO RMS Displacement 0.052962 0.001200 NO Predicted change in Energy=-1.187921D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.707130 0.006607 -0.000889 2 13 0 -1.705912 -0.006431 0.000431 3 17 0 2.736931 -1.827278 0.005637 4 17 0 -2.735510 1.827734 -0.006146 5 35 0 -2.819194 -2.027506 0.004116 6 35 0 2.818824 2.028419 -0.004748 7 17 0 -0.001406 0.004514 1.732178 8 17 0 0.000590 -0.005087 -1.731631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.413067 0.000000 3 Cl 2.103251 4.801496 0.000000 4 Cl 4.801414 2.103396 6.580795 0.000000 5 Br 4.962382 2.307413 5.559732 3.856161 0.000000 6 Br 2.307294 4.961238 3.856581 5.557958 6.945347 7 Cl 2.433643 2.429899 3.719529 3.717691 3.880107 8 Cl 2.430614 2.431500 3.718339 3.717899 3.879971 6 7 8 6 Br 0.000000 7 Cl 3.881598 0.000000 8 Cl 3.880685 3.463823 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.587711 0.627082 -0.001082 2 13 0 1.586810 -0.626488 0.000958 3 17 0 -1.864010 2.712105 0.000541 4 17 0 1.862817 -2.711696 -0.000716 5 35 0 3.370203 0.837637 -0.000265 6 35 0 -3.369903 -0.838318 -0.000031 7 17 0 0.001062 -0.000316 1.732351 8 17 0 0.000203 0.000854 -1.731472 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5909582 0.2121526 0.1793539 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 86 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 176 primitive gaussians, 86 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 324.9806780613 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 592 LenP2D= 2195. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 1.19D-02 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jfg17\2ND YEAR LAB\Project\Complexes\JFG_TRANS_CORRECT_INPUT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.000021 0.000004 -0.004881 Ang= 0.56 deg. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7322829. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -571.430963877 A.U. after 11 cycles NFock= 11 Conv=0.38D-08 -V/T= 2.1106 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 592 LenP2D= 2195. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.006890433 0.009099996 0.000052108 2 13 0.006720753 -0.009089679 0.000045237 3 17 -0.001461706 0.000136706 -0.000004168 4 17 0.001468511 -0.000144397 0.000002555 5 35 0.005753858 0.008840521 -0.000012485 6 35 -0.005749824 -0.008854098 0.000013097 7 17 0.000098656 -0.000057755 -0.022468693 8 17 0.000060184 0.000068706 0.022372349 ------------------------------------------------------------------- Cartesian Forces: Max 0.022468693 RMS 0.007880671 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012992115 RMS 0.005583309 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.28D-02 DEPred=-1.19D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0313D-01 Trust test= 1.08D+00 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.06145 0.08882 0.09582 0.10018 Eigenvalues --- 0.10754 0.10885 0.11822 0.13687 0.13690 Eigenvalues --- 0.13704 0.13707 0.15850 0.16650 0.17518 Eigenvalues --- 0.24503 0.24728 0.24840 RFO step: Lambda=-3.25339408D-03 EMin= 2.30000202D-03 Quartic linear search produced a step of 0.94713. Iteration 1 RMS(Cart)= 0.06438961 RMS(Int)= 0.00068188 Iteration 2 RMS(Cart)= 0.00123037 RMS(Int)= 0.00016363 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00016363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97457 -0.00084 -0.00693 0.00377 -0.00316 3.97141 R2 4.36015 -0.01053 -0.14803 0.05646 -0.09156 4.26859 R3 4.59892 -0.01299 -0.09421 -0.08236 -0.17656 4.42236 R4 4.59319 -0.01291 -0.09340 -0.08092 -0.17433 4.41886 R5 3.97484 -0.00084 -0.00695 0.00372 -0.00323 3.97161 R6 4.36038 -0.01052 -0.14782 0.05626 -0.09155 4.26882 R7 4.59184 -0.01288 -0.09322 -0.08050 -0.17371 4.41813 R8 4.59487 -0.01284 -0.09312 -0.08074 -0.17386 4.42100 A1 2.12721 0.00188 0.01234 0.00969 0.02190 2.14910 A2 1.91854 0.00025 -0.00006 -0.00391 -0.00432 1.91422 A3 1.91961 0.00024 -0.00005 -0.00402 -0.00442 1.91519 A4 1.91793 0.00068 -0.00054 0.00505 0.00438 1.92231 A5 1.91911 0.00067 -0.00055 0.00495 0.00427 1.92337 A6 1.58496 -0.00582 -0.01990 -0.02000 -0.04004 1.54492 A7 2.12660 0.00188 0.01240 0.00979 0.02206 2.14865 A8 1.91949 0.00025 0.00000 -0.00394 -0.00431 1.91518 A9 1.91860 0.00025 -0.00002 -0.00389 -0.00428 1.91432 A10 1.91905 0.00068 -0.00051 0.00502 0.00438 1.92342 A11 1.91797 0.00069 -0.00050 0.00511 0.00447 1.92244 A12 1.58615 -0.00587 -0.02018 -0.02046 -0.04077 1.54538 A13 1.55575 0.00586 0.02012 0.02035 0.04062 1.59637 A14 1.55632 0.00583 0.01996 0.02011 0.04019 1.59651 D1 -1.94873 0.00201 0.00804 0.01288 0.02070 -1.92803 D2 1.94748 -0.00147 -0.00863 -0.00175 -0.01036 1.93712 D3 -0.00031 0.00000 0.00001 0.00002 0.00003 -0.00027 D4 1.94775 -0.00201 -0.00807 -0.01280 -0.02065 1.92710 D5 -1.94640 0.00147 0.00865 0.00168 0.01030 -1.93610 D6 0.00031 0.00000 -0.00001 -0.00002 -0.00003 0.00027 D7 -1.94765 0.00202 0.00813 0.01292 0.02082 -1.92683 D8 1.94752 -0.00148 -0.00875 -0.00183 -0.01055 1.93697 D9 0.00031 0.00000 -0.00001 -0.00002 -0.00003 0.00027 D10 1.94846 -0.00202 -0.00809 -0.01294 -0.02081 1.92765 D11 -1.94850 0.00148 0.00873 0.00189 0.01059 -1.93791 D12 -0.00031 0.00000 0.00001 0.00002 0.00003 -0.00027 Item Value Threshold Converged? Maximum Force 0.012992 0.000450 NO RMS Force 0.005583 0.000300 NO Maximum Displacement 0.188320 0.001800 NO RMS Displacement 0.064843 0.001200 NO Predicted change in Energy=-7.491909D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.675333 0.015732 -0.000703 2 13 0 -1.674518 -0.015545 0.000345 3 17 0 2.682325 -1.828869 0.005785 4 17 0 -2.681210 1.829344 -0.006056 5 35 0 -2.744479 -2.005040 0.004237 6 35 0 2.743956 2.005805 -0.004541 7 17 0 -0.000684 0.004270 1.632523 8 17 0 0.000733 -0.004725 -1.632643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.349997 0.000000 3 Cl 2.101577 4.719137 0.000000 4 Cl 4.718970 2.101686 6.492316 0.000000 5 Br 4.859864 2.258964 5.429663 3.834919 0.000000 6 Br 2.258840 4.858888 3.835183 5.428036 6.797784 7 Cl 2.340212 2.337973 3.633897 3.633326 3.770551 8 Cl 2.338361 2.339494 3.633578 3.633512 3.770520 6 7 8 6 Br 0.000000 7 Cl 3.770832 0.000000 8 Cl 3.770706 3.265179 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.557565 0.617029 -0.000987 2 13 0 1.557012 -0.616618 0.000896 3 17 0 -1.795021 2.705148 0.000413 4 17 0 1.794082 -2.704890 -0.000416 5 35 0 3.297938 0.822861 -0.000110 6 35 0 -3.297470 -0.823488 0.000075 7 17 0 0.000352 0.000040 1.632662 8 17 0 0.000047 0.000678 -1.632517 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6128224 0.2236273 0.1863647 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 86 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 176 primitive gaussians, 86 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 332.6136843393 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 594 LenP2D= 2207. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 1.09D-02 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jfg17\2ND YEAR LAB\Project\Complexes\JFG_TRANS_CORRECT_INPUT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000038 0.000014 0.002073 Ang= 0.24 deg. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7322829. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -571.437794222 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.1101 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 594 LenP2D= 2207. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.003349834 -0.000384451 0.000085195 2 13 0.003236698 0.000381147 -0.000048778 3 17 0.000369234 -0.000736575 -0.000005311 4 17 -0.000355571 0.000723366 0.000002817 5 35 -0.001372668 -0.001684471 0.000009454 6 35 0.001385874 0.001698021 -0.000011365 7 17 0.000090372 -0.000006274 -0.002604995 8 17 -0.000004105 0.000009237 0.002572983 ------------------------------------------------------------------- Cartesian Forces: Max 0.003349834 RMS 0.001388483 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002152196 RMS 0.000839805 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -6.83D-03 DEPred=-7.49D-03 R= 9.12D-01 TightC=F SS= 1.41D+00 RLast= 3.85D-01 DXNew= 8.4853D-01 1.1563D+00 Trust test= 9.12D-01 RLast= 3.85D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.06653 0.08882 0.09582 0.10549 Eigenvalues --- 0.10756 0.11084 0.13098 0.13105 0.13143 Eigenvalues --- 0.13150 0.13388 0.16113 0.17153 0.17800 Eigenvalues --- 0.24303 0.24728 0.24865 RFO step: Lambda=-1.87146539D-04 EMin= 2.30000156D-03 Quartic linear search produced a step of 0.05434. Iteration 1 RMS(Cart)= 0.00797046 RMS(Int)= 0.00001603 Iteration 2 RMS(Cart)= 0.00001876 RMS(Int)= 0.00001098 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97141 0.00082 -0.00017 0.00318 0.00300 3.97441 R2 4.26859 0.00215 -0.00498 0.02156 0.01659 4.28518 R3 4.42236 -0.00153 -0.00959 -0.01219 -0.02178 4.40058 R4 4.41886 -0.00144 -0.00947 -0.01120 -0.02067 4.39819 R5 3.97161 0.00080 -0.00018 0.00310 0.00293 3.97454 R6 4.26882 0.00213 -0.00497 0.02137 0.01639 4.28521 R7 4.41813 -0.00140 -0.00944 -0.01088 -0.02032 4.39781 R8 4.42100 -0.00146 -0.00945 -0.01151 -0.02095 4.40005 A1 2.14910 -0.00041 0.00119 -0.00235 -0.00116 2.14794 A2 1.91422 -0.00001 -0.00023 -0.00140 -0.00166 1.91256 A3 1.91519 -0.00004 -0.00024 -0.00157 -0.00183 1.91335 A4 1.92231 0.00058 0.00024 0.00395 0.00419 1.92649 A5 1.92337 0.00056 0.00023 0.00375 0.00399 1.92736 A6 1.54492 -0.00076 -0.00218 -0.00228 -0.00446 1.54047 A7 2.14865 -0.00040 0.00120 -0.00224 -0.00105 2.14761 A8 1.91518 -0.00003 -0.00023 -0.00154 -0.00179 1.91338 A9 1.91432 -0.00002 -0.00023 -0.00142 -0.00168 1.91265 A10 1.92342 0.00056 0.00024 0.00378 0.00402 1.92744 A11 1.92244 0.00058 0.00024 0.00393 0.00417 1.92661 A12 1.54538 -0.00078 -0.00222 -0.00250 -0.00472 1.54066 A13 1.59637 0.00078 0.00221 0.00243 0.00464 1.60101 A14 1.59651 0.00077 0.00218 0.00235 0.00453 1.60104 D1 -1.92803 0.00032 0.00112 0.00290 0.00400 -1.92402 D2 1.93712 0.00037 -0.00056 0.00382 0.00325 1.94038 D3 -0.00027 0.00000 0.00000 0.00023 0.00023 -0.00005 D4 1.92710 -0.00030 -0.00112 -0.00273 -0.00384 1.92326 D5 -1.93610 -0.00039 0.00056 -0.00401 -0.00344 -1.93954 D6 0.00027 0.00000 0.00000 -0.00022 -0.00023 0.00005 D7 -1.92683 0.00031 0.00113 0.00238 0.00350 -1.92334 D8 1.93697 0.00038 -0.00057 0.00345 0.00287 1.93985 D9 0.00027 0.00000 0.00000 -0.00023 -0.00023 0.00005 D10 1.92765 -0.00033 -0.00113 -0.00249 -0.00361 1.92405 D11 -1.93791 -0.00036 0.00058 -0.00331 -0.00273 -1.94064 D12 -0.00027 0.00000 0.00000 0.00023 0.00023 -0.00005 Item Value Threshold Converged? Maximum Force 0.002152 0.000450 NO RMS Force 0.000840 0.000300 NO Maximum Displacement 0.021964 0.001800 NO RMS Displacement 0.007967 0.001200 NO Predicted change in Energy=-1.211453D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.670997 0.018780 -0.000491 2 13 0 -1.670375 -0.018574 0.000188 3 17 0 2.674938 -1.829294 0.005785 4 17 0 -2.674482 1.829487 -0.006029 5 35 0 -2.750129 -2.012639 0.004305 6 35 0 2.750214 2.013115 -0.004565 7 17 0 -0.000428 0.004497 1.620900 8 17 0 0.000719 -0.004399 -1.621146 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.341581 0.000000 3 Cl 2.103167 4.707492 0.000000 4 Cl 4.707641 2.103235 6.480980 0.000000 5 Br 4.865495 2.267638 5.428164 3.842884 0.000000 6 Br 2.267619 4.865119 3.843160 5.427803 6.816197 7 Cl 2.328685 2.327222 3.623392 3.623265 3.773999 8 Cl 2.327421 2.328407 3.623340 3.623319 3.773895 6 7 8 6 Br 0.000000 7 Cl 3.773951 0.000000 8 Cl 3.774045 3.242059 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.552166 0.618769 -0.000803 2 13 0 1.551893 -0.618559 0.000760 3 17 0 -1.777072 2.709876 0.000302 4 17 0 1.776957 -2.709717 -0.000286 5 35 0 3.309394 0.814399 -0.000064 6 35 0 -3.309273 -0.814643 0.000066 7 17 0 0.000061 -0.000104 1.621036 8 17 0 0.000014 0.000287 -1.621022 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6149978 0.2232109 0.1859149 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 86 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 176 primitive gaussians, 86 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 332.9834427733 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 593 LenP2D= 2204. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 1.08D-02 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jfg17\2ND YEAR LAB\Project\Complexes\JFG_TRANS_CORRECT_INPUT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000017 0.000007 0.001906 Ang= 0.22 deg. ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=7322829. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -571.437907677 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.1101 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 593 LenP2D= 2204. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000378450 0.000955577 0.000059719 2 13 0.000324461 -0.000941316 -0.000049016 3 17 0.000319764 -0.000276367 -0.000006973 4 17 -0.000307869 0.000267778 0.000005635 5 35 -0.000225807 0.000356924 0.000006211 6 35 0.000230885 -0.000362163 -0.000007292 7 17 0.000052176 -0.000000113 0.000209179 8 17 -0.000015160 -0.000000320 -0.000217461 ------------------------------------------------------------------- Cartesian Forces: Max 0.000955577 RMS 0.000344952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000529727 RMS 0.000247358 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 Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -1.13D-04 DEPred=-1.21D-04 R= 9.37D-01 TightC=F SS= 1.41D+00 RLast= 5.07D-02 DXNew= 1.4270D+00 1.5224D-01 Trust test= 9.37D-01 RLast= 5.07D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.07281 0.08882 0.09585 0.10622 Eigenvalues --- 0.10755 0.11109 0.13017 0.13028 0.13079 Eigenvalues --- 0.13105 0.13140 0.16982 0.17188 0.17829 Eigenvalues --- 0.23599 0.24664 0.24729 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-5.25637363D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.97560 0.02440 Iteration 1 RMS(Cart)= 0.00273048 RMS(Int)= 0.00000366 Iteration 2 RMS(Cart)= 0.00000385 RMS(Int)= 0.00000128 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97441 0.00039 -0.00007 0.00180 0.00173 3.97614 R2 4.28518 -0.00021 -0.00040 -0.00060 -0.00101 4.28417 R3 4.40058 0.00010 0.00053 -0.00031 0.00022 4.40079 R4 4.39819 0.00016 0.00050 0.00034 0.00085 4.39904 R5 3.97454 0.00038 -0.00007 0.00175 0.00167 3.97621 R6 4.28521 -0.00021 -0.00040 -0.00059 -0.00099 4.28422 R7 4.39781 0.00018 0.00050 0.00054 0.00103 4.39885 R8 4.40005 0.00013 0.00051 0.00000 0.00051 4.40056 A1 2.14794 -0.00053 0.00003 -0.00314 -0.00311 2.14483 A2 1.91256 0.00003 0.00004 -0.00055 -0.00051 1.91205 A3 1.91335 0.00001 0.00004 -0.00073 -0.00068 1.91267 A4 1.92649 0.00034 -0.00010 0.00277 0.00266 1.92915 A5 1.92736 0.00032 -0.00010 0.00257 0.00247 1.92983 A6 1.54047 0.00001 0.00011 0.00021 0.00031 1.54078 A7 2.14761 -0.00052 0.00003 -0.00305 -0.00302 2.14459 A8 1.91338 0.00001 0.00004 -0.00072 -0.00068 1.91271 A9 1.91265 0.00003 0.00004 -0.00057 -0.00053 1.91211 A10 1.92744 0.00032 -0.00010 0.00256 0.00246 1.92990 A11 1.92661 0.00034 -0.00010 0.00273 0.00263 1.92924 A12 1.54066 0.00000 0.00012 0.00010 0.00021 1.54088 A13 1.60101 -0.00001 -0.00011 -0.00014 -0.00025 1.60076 A14 1.60104 -0.00001 -0.00011 -0.00017 -0.00027 1.60077 D1 -1.92402 -0.00002 -0.00010 0.00081 0.00071 -1.92331 D2 1.94038 0.00039 -0.00008 0.00319 0.00312 1.94349 D3 -0.00005 0.00000 -0.00001 0.00005 0.00005 0.00000 D4 1.92326 0.00004 0.00009 -0.00063 -0.00054 1.92272 D5 -1.93954 -0.00041 0.00008 -0.00339 -0.00331 -1.94285 D6 0.00005 0.00000 0.00001 -0.00005 -0.00005 0.00000 D7 -1.92334 -0.00003 -0.00009 0.00059 0.00051 -1.92283 D8 1.93985 0.00040 -0.00007 0.00320 0.00314 1.94298 D9 0.00005 0.00000 0.00001 -0.00005 -0.00005 0.00000 D10 1.92405 0.00001 0.00009 -0.00074 -0.00065 1.92340 D11 -1.94064 -0.00038 0.00007 -0.00304 -0.00297 -1.94361 D12 -0.00005 0.00000 -0.00001 0.00005 0.00005 0.00000 Item Value Threshold Converged? Maximum Force 0.000530 0.000450 NO RMS Force 0.000247 0.000300 YES Maximum Displacement 0.009143 0.001800 NO RMS Displacement 0.002729 0.001200 NO Predicted change in Energy=-6.798747D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.670958 0.021090 -0.000312 2 13 0 -1.670429 -0.020864 0.000034 3 17 0 2.676331 -1.827248 0.005742 4 17 0 -2.676006 1.827406 -0.005994 5 35 0 -2.754822 -2.011812 0.004345 6 35 0 2.755052 2.012170 -0.004606 7 17 0 -0.000342 0.004550 1.621352 8 17 0 0.000713 -0.004320 -1.621613 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.341650 0.000000 3 Cl 2.104083 4.707162 0.000000 4 Cl 4.707325 2.104121 6.481060 0.000000 5 Br 4.870343 2.267113 5.434288 3.840041 0.000000 6 Br 2.267086 4.870126 3.840238 5.434200 6.822846 7 Cl 2.328800 2.327769 3.623569 3.623567 3.777246 8 Cl 2.327870 2.328675 3.623573 3.623571 3.777133 6 7 8 6 Br 0.000000 7 Cl 3.777099 0.000000 8 Cl 3.777211 3.242977 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.553407 0.615564 -0.000622 2 13 0 1.553236 -0.615447 0.000606 3 17 0 -1.780931 2.707309 0.000223 4 17 0 1.780974 -2.707207 -0.000213 5 35 0 3.312890 0.814036 -0.000048 6 35 0 -3.312834 -0.814155 0.000049 7 17 0 -0.000020 -0.000109 1.621489 8 17 0 -0.000006 0.000162 -1.621488 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6158782 0.2227204 0.1856689 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 86 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 176 primitive gaussians, 86 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 332.9102371746 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 593 LenP2D= 2204. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 1.08D-02 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jfg17\2ND YEAR LAB\Project\Complexes\JFG_TRANS_CORRECT_INPUT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000008 0.000002 -0.000147 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=7322829. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -571.437918655 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.1101 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 593 LenP2D= 2204. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000228326 0.000513409 0.000043743 2 13 0.000197749 -0.000508126 -0.000040220 3 17 0.000155346 -0.000089730 -0.000006165 4 17 -0.000147040 0.000085365 0.000005624 5 35 -0.000162276 0.000209818 0.000005670 6 35 0.000168878 -0.000209666 -0.000006089 7 17 0.000031359 -0.000000688 0.000071487 8 17 -0.000015688 -0.000000382 -0.000074051 ------------------------------------------------------------------- Cartesian Forces: Max 0.000513409 RMS 0.000186239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000346058 RMS 0.000151801 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= -1.10D-05 DEPred=-6.80D-06 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 9.87D-03 DXNew= 1.4270D+00 2.9612D-02 Trust test= 1.61D+00 RLast= 9.87D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.04397 0.08035 0.08882 0.09589 Eigenvalues --- 0.10755 0.11108 0.13016 0.13029 0.13108 Eigenvalues --- 0.13123 0.13263 0.13977 0.17167 0.17824 Eigenvalues --- 0.22892 0.24728 0.25388 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.35557054D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.68398 -1.64254 -0.04145 Iteration 1 RMS(Cart)= 0.00511141 RMS(Int)= 0.00001336 Iteration 2 RMS(Cart)= 0.00001324 RMS(Int)= 0.00000579 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97614 0.00015 0.00304 -0.00100 0.00204 3.97818 R2 4.28417 -0.00010 -0.00101 -0.00017 -0.00118 4.28299 R3 4.40079 0.00004 -0.00054 -0.00012 -0.00066 4.40013 R4 4.39904 0.00008 0.00057 0.00000 0.00057 4.39961 R5 3.97621 0.00014 0.00294 -0.00100 0.00195 3.97816 R6 4.28422 -0.00011 -0.00099 -0.00031 -0.00130 4.28292 R7 4.39885 0.00009 0.00090 -0.00007 0.00083 4.39968 R8 4.40056 0.00005 -0.00002 -0.00027 -0.00029 4.40027 A1 2.14483 -0.00035 -0.00529 -0.00037 -0.00566 2.13917 A2 1.91205 0.00002 -0.00092 -0.00003 -0.00096 1.91110 A3 1.91267 0.00001 -0.00123 -0.00013 -0.00136 1.91131 A4 1.92915 0.00024 0.00466 0.00047 0.00511 1.93426 A5 1.92983 0.00022 0.00432 0.00036 0.00467 1.93450 A6 1.54078 -0.00002 0.00035 -0.00025 0.00009 1.54088 A7 2.14459 -0.00034 -0.00513 -0.00033 -0.00546 2.13913 A8 1.91271 0.00000 -0.00121 -0.00015 -0.00136 1.91134 A9 1.91211 0.00002 -0.00096 -0.00004 -0.00100 1.91111 A10 1.92990 0.00021 0.00431 0.00033 0.00463 1.93453 A11 1.92924 0.00023 0.00460 0.00045 0.00504 1.93428 A12 1.54088 -0.00003 0.00016 -0.00020 -0.00005 1.54083 A13 1.60076 0.00003 -0.00023 0.00021 -0.00001 1.60075 A14 1.60077 0.00003 -0.00027 0.00023 -0.00004 1.60073 D1 -1.92331 0.00000 0.00136 0.00013 0.00150 -1.92182 D2 1.94349 0.00025 0.00539 0.00025 0.00565 1.94914 D3 0.00000 0.00000 0.00009 -0.00010 -0.00001 -0.00001 D4 1.92272 0.00002 -0.00107 -0.00004 -0.00111 1.92161 D5 -1.94285 -0.00027 -0.00571 -0.00035 -0.00607 -1.94892 D6 0.00000 0.00000 -0.00009 0.00010 0.00001 0.00001 D7 -1.92283 -0.00001 0.00100 0.00023 0.00123 -1.92160 D8 1.94298 0.00026 0.00540 0.00054 0.00595 1.94893 D9 0.00000 0.00000 -0.00009 0.00010 0.00001 0.00001 D10 1.92340 0.00000 -0.00124 -0.00034 -0.00158 1.92182 D11 -1.94361 -0.00024 -0.00512 -0.00042 -0.00556 -1.94917 D12 0.00000 0.00000 0.00009 -0.00010 -0.00001 -0.00001 Item Value Threshold Converged? Maximum Force 0.000346 0.000450 YES RMS Force 0.000152 0.000300 YES Maximum Displacement 0.017156 0.001800 NO RMS Displacement 0.005105 0.001200 NO Predicted change in Energy=-7.479589D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.670838 0.025387 0.000077 2 13 0 -1.670476 -0.025151 -0.000326 3 17 0 2.678355 -1.823014 0.005634 4 17 0 -2.678012 1.823226 -0.005899 5 35 0 -2.763817 -2.010414 0.004448 6 35 0 2.764131 2.010715 -0.004713 7 17 0 -0.000251 0.004517 1.621408 8 17 0 0.000688 -0.004294 -1.621682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.341696 0.000000 3 Cl 2.105162 4.705813 0.000000 4 Cl 4.705822 2.105151 6.479650 0.000000 5 Br 4.879617 2.266425 5.445397 3.834614 0.000000 6 Br 2.266460 4.879601 3.834702 5.445372 6.835771 7 Cl 2.328451 2.328208 3.622916 3.623015 3.783094 8 Cl 2.328172 2.328524 3.622955 3.622985 3.783028 6 7 8 6 Br 0.000000 7 Cl 3.782976 0.000000 8 Cl 3.783050 3.243102 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.555544 0.609944 -0.000216 2 13 0 1.555544 -0.609921 0.000232 3 17 0 -1.787165 2.702325 0.000068 4 17 0 1.787192 -2.702288 -0.000069 5 35 0 3.319859 0.812708 -0.000016 6 35 0 -3.319840 -0.812765 0.000015 7 17 0 -0.000057 -0.000002 1.621546 8 17 0 -0.000009 0.000065 -1.621556 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6178130 0.2218163 0.1852163 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 86 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 176 primitive gaussians, 86 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 332.8206621121 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 593 LenP2D= 2204. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 1.08D-02 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jfg17\2ND YEAR LAB\Project\Complexes\JFG_TRANS_CORRECT_INPUT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000014 0.000001 -0.000169 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=7322829. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -571.437926252 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.1101 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 593 LenP2D= 2204. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000064919 -0.000073235 0.000012613 2 13 -0.000053300 0.000078013 -0.000017281 3 17 -0.000041660 0.000085250 -0.000002707 4 17 0.000042364 -0.000082088 0.000003156 5 35 -0.000017372 -0.000004449 0.000002889 6 35 0.000015071 -0.000003600 -0.000002474 7 17 0.000001197 -0.000000059 -0.000005680 8 17 -0.000011219 0.000000168 0.000009484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085250 RMS 0.000039445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095497 RMS 0.000026671 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= -7.60D-06 DEPred=-7.48D-06 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 1.78D-02 DXNew= 1.4270D+00 5.3437D-02 Trust test= 1.02D+00 RLast= 1.78D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.04256 0.07889 0.08883 0.09591 Eigenvalues --- 0.10753 0.11108 0.13009 0.13023 0.13134 Eigenvalues --- 0.13152 0.13355 0.14078 0.17132 0.17819 Eigenvalues --- 0.22835 0.24728 0.25775 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-5.02805754D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.47267 -1.25030 0.75797 0.01966 Iteration 1 RMS(Cart)= 0.00038436 RMS(Int)= 0.00000249 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97818 -0.00010 -0.00044 -0.00006 -0.00050 3.97768 R2 4.28299 0.00000 -0.00010 0.00012 0.00001 4.28300 R3 4.40013 0.00001 -0.00005 0.00014 0.00009 4.40023 R4 4.39961 0.00002 0.00002 0.00024 0.00026 4.39986 R5 3.97816 -0.00009 -0.00044 -0.00005 -0.00049 3.97767 R6 4.28292 0.00001 -0.00016 0.00031 0.00015 4.28307 R7 4.39968 0.00001 -0.00001 0.00023 0.00021 4.39989 R8 4.40027 0.00000 -0.00012 0.00011 -0.00001 4.40026 A1 2.13917 -0.00002 -0.00023 -0.00003 -0.00026 2.13891 A2 1.91110 0.00001 -0.00002 0.00004 0.00002 1.91111 A3 1.91131 0.00000 -0.00007 0.00000 -0.00007 1.91124 A4 1.93426 0.00002 0.00026 0.00004 0.00031 1.93457 A5 1.93450 0.00001 0.00021 0.00000 0.00022 1.93472 A6 1.54088 -0.00003 -0.00011 -0.00006 -0.00017 1.54070 A7 2.13913 -0.00002 -0.00021 -0.00002 -0.00023 2.13890 A8 1.91134 0.00000 -0.00008 -0.00001 -0.00009 1.91125 A9 1.91111 0.00001 -0.00003 0.00003 0.00000 1.91111 A10 1.93453 0.00001 0.00020 0.00000 0.00020 1.93473 A11 1.93428 0.00002 0.00025 0.00004 0.00030 1.93458 A12 1.54083 -0.00003 -0.00009 -0.00005 -0.00014 1.54069 A13 1.60075 0.00003 0.00010 0.00005 0.00015 1.60090 A14 1.60073 0.00003 0.00011 0.00006 0.00016 1.60089 D1 -1.92182 0.00001 0.00008 0.00007 0.00015 -1.92167 D2 1.94914 0.00001 0.00018 0.00004 0.00022 1.94936 D3 -0.00001 0.00000 -0.00005 0.00006 0.00001 0.00001 D4 1.92161 0.00000 -0.00003 -0.00004 -0.00007 1.92154 D5 -1.94892 -0.00001 -0.00023 -0.00008 -0.00030 -1.94922 D6 0.00001 0.00000 0.00005 -0.00006 -0.00001 -0.00001 D7 -1.92160 0.00000 0.00012 -0.00008 0.00004 -1.92156 D8 1.94893 0.00001 0.00032 -0.00004 0.00028 1.94921 D9 0.00001 0.00000 0.00005 -0.00006 -0.00001 -0.00001 D10 1.92182 -0.00001 -0.00017 0.00003 -0.00014 1.92169 D11 -1.94917 0.00000 -0.00026 0.00008 -0.00018 -1.94935 D12 -0.00001 0.00000 -0.00005 0.00006 0.00001 0.00001 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001306 0.001800 YES RMS Displacement 0.000384 0.001200 YES Predicted change in Energy=-4.545691D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.1052 -DE/DX = -0.0001 ! ! R2 R(1,6) 2.2665 -DE/DX = 0.0 ! ! R3 R(1,7) 2.3285 -DE/DX = 0.0 ! ! R4 R(1,8) 2.3282 -DE/DX = 0.0 ! ! R5 R(2,4) 2.1052 -DE/DX = -0.0001 ! ! R6 R(2,5) 2.2664 -DE/DX = 0.0 ! ! R7 R(2,7) 2.3282 -DE/DX = 0.0 ! ! R8 R(2,8) 2.3285 -DE/DX = 0.0 ! ! A1 A(3,1,6) 122.5655 -DE/DX = 0.0 ! ! A2 A(3,1,7) 109.4978 -DE/DX = 0.0 ! ! A3 A(3,1,8) 109.51 -DE/DX = 0.0 ! ! A4 A(6,1,7) 110.8252 -DE/DX = 0.0 ! ! A5 A(6,1,8) 110.8386 -DE/DX = 0.0 ! ! A6 A(7,1,8) 88.2856 -DE/DX = 0.0 ! ! A7 A(4,2,5) 122.5629 -DE/DX = 0.0 ! ! A8 A(4,2,7) 109.5118 -DE/DX = 0.0 ! ! A9 A(4,2,8) 109.4985 -DE/DX = 0.0 ! ! A10 A(5,2,7) 110.8405 -DE/DX = 0.0 ! ! A11 A(5,2,8) 110.8261 -DE/DX = 0.0 ! ! A12 A(7,2,8) 88.2831 -DE/DX = 0.0 ! ! A13 A(1,7,2) 91.7161 -DE/DX = 0.0 ! ! A14 A(1,8,2) 91.7152 -DE/DX = 0.0 ! ! D1 D(3,1,7,2) -110.1119 -DE/DX = 0.0 ! ! D2 D(6,1,7,2) 111.6775 -DE/DX = 0.0 ! ! D3 D(8,1,7,2) -0.0003 -DE/DX = 0.0 ! ! D4 D(3,1,8,2) 110.1001 -DE/DX = 0.0 ! ! D5 D(6,1,8,2) -111.6647 -DE/DX = 0.0 ! ! D6 D(7,1,8,2) 0.0003 -DE/DX = 0.0 ! ! D7 D(4,2,7,1) -110.0995 -DE/DX = 0.0 ! ! D8 D(5,2,7,1) 111.6655 -DE/DX = 0.0 ! ! D9 D(8,2,7,1) 0.0003 -DE/DX = 0.0 ! ! D10 D(4,2,8,1) 110.1123 -DE/DX = 0.0 ! ! D11 D(5,2,8,1) -111.6793 -DE/DX = 0.0 ! ! D12 D(7,2,8,1) -0.0003 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.670838 0.025387 0.000077 2 13 0 -1.670476 -0.025151 -0.000326 3 17 0 2.678355 -1.823014 0.005634 4 17 0 -2.678012 1.823226 -0.005899 5 35 0 -2.763817 -2.010414 0.004448 6 35 0 2.764131 2.010715 -0.004713 7 17 0 -0.000251 0.004517 1.621408 8 17 0 0.000688 -0.004294 -1.621682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.341696 0.000000 3 Cl 2.105162 4.705813 0.000000 4 Cl 4.705822 2.105151 6.479650 0.000000 5 Br 4.879617 2.266425 5.445397 3.834614 0.000000 6 Br 2.266460 4.879601 3.834702 5.445372 6.835771 7 Cl 2.328451 2.328208 3.622916 3.623015 3.783094 8 Cl 2.328172 2.328524 3.622955 3.622985 3.783028 6 7 8 6 Br 0.000000 7 Cl 3.782976 0.000000 8 Cl 3.783050 3.243102 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.555544 0.609944 -0.000216 2 13 0 1.555544 -0.609921 0.000232 3 17 0 -1.787165 2.702325 0.000068 4 17 0 1.787192 -2.702288 -0.000069 5 35 0 3.319859 0.812708 -0.000016 6 35 0 -3.319840 -0.812765 0.000015 7 17 0 -0.000057 -0.000002 1.621546 8 17 0 -0.000009 0.000065 -1.621556 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6178130 0.2218163 0.1852163 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -56.17294 -56.17292 -4.26261 -4.26261 -2.81640 Alpha occ. eigenvalues -- -2.81639 -2.81580 -2.81578 -2.81400 -2.81399 Alpha occ. eigenvalues -- -0.91075 -0.88475 -0.83826 -0.83632 -0.78783 Alpha occ. eigenvalues -- -0.78686 -0.51592 -0.50287 -0.46789 -0.43569 Alpha occ. eigenvalues -- -0.43287 -0.41418 -0.40871 -0.40396 -0.39491 Alpha occ. eigenvalues -- -0.37864 -0.36178 -0.35843 -0.35511 -0.35377 Alpha occ. eigenvalues -- -0.33230 -0.32744 -0.32740 -0.32534 Alpha virt. eigenvalues -- -0.07738 -0.05391 -0.03680 0.01242 0.01774 Alpha virt. eigenvalues -- 0.02071 0.03152 0.05280 0.08764 0.13067 Alpha virt. eigenvalues -- 0.13254 0.14597 0.16049 0.17806 0.19072 Alpha virt. eigenvalues -- 0.19650 0.33040 0.37297 0.37627 0.37666 Alpha virt. eigenvalues -- 0.38059 0.46940 0.47459 0.47870 0.48633 Alpha virt. eigenvalues -- 0.49374 0.53334 0.53553 0.55613 0.57738 Alpha virt. eigenvalues -- 0.60689 0.60825 0.68676 0.69378 0.69684 Alpha virt. eigenvalues -- 0.72752 0.73657 0.74122 0.78063 0.79660 Alpha virt. eigenvalues -- 0.79688 0.83130 0.83880 0.92752 8.42436 Alpha virt. eigenvalues -- 8.43893 8.55853 11.11765 19.12361 19.36684 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -56.17294 -56.17292 -4.26261 -4.26261 -2.81640 1 1 Al 1S 0.58164 0.81002 -0.11393 -0.23636 0.00000 2 2S 0.00641 0.00892 0.44580 0.92476 0.00000 3 2PX 0.00006 0.00003 0.00194 0.00414 -0.00054 4 2PY -0.00001 0.00001 -0.00069 -0.00149 0.00024 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.50268 6 3S -0.00246 -0.00298 0.01226 0.02449 0.00000 7 3PX -0.00039 -0.00007 0.00112 0.00077 -0.00002 8 3PY 0.00003 -0.00018 -0.00017 0.00034 0.00001 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01593 10 4S 0.00028 0.00034 -0.00218 -0.00781 0.00000 11 4PX -0.00017 -0.00017 0.00036 -0.00131 0.00000 12 4PY -0.00008 -0.00007 0.00006 0.00080 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00383 14 5D 0 0.00011 0.00008 -0.00043 -0.00051 0.00000 15 5D+1 0.00000 0.00000 0.00000 0.00000 -0.00120 16 5D-1 0.00000 0.00000 0.00000 0.00000 0.00043 17 5D+2 -0.00004 0.00010 0.00004 -0.00030 0.00000 18 5D-2 0.00011 0.00002 -0.00019 -0.00008 0.00000 19 2 Al 1S 0.81002 -0.58165 -0.23635 0.11395 0.00000 20 2S 0.00893 -0.00640 0.92474 -0.44584 0.00000 21 2PX -0.00007 0.00001 -0.00410 0.00203 0.00088 22 2PY 0.00001 0.00001 0.00147 -0.00073 -0.00040 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.85576 24 3S -0.00329 0.00204 0.02485 -0.01152 0.00000 25 3PX 0.00039 0.00006 -0.00135 -0.00010 0.00003 26 3PY 0.00003 -0.00018 -0.00008 0.00037 -0.00001 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.02702 28 4S 0.00038 -0.00023 -0.00658 0.00475 0.00000 29 4PX 0.00021 -0.00011 0.00053 -0.00125 -0.00001 30 4PY 0.00009 -0.00004 -0.00055 0.00059 0.00000 31 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00659 32 5D 0 0.00013 -0.00004 -0.00066 0.00013 0.00000 33 5D+1 0.00000 0.00000 0.00000 0.00000 -0.00215 34 5D-1 0.00000 0.00000 0.00000 0.00000 0.00079 35 5D+2 -0.00001 -0.00010 -0.00016 0.00026 0.00000 36 5D-2 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-0.00001 0.00000 0.00000 74 4PX -0.00476 -0.00003 -0.00203 0.00000 0.00000 75 4PY -0.00046 -0.00009 0.00010 0.00000 0.00000 76 4PZ -0.00172 0.00008 -0.00008 0.00000 0.00000 77 8 Cl 1S -0.00018 0.00000 -0.00011 0.00000 0.00010 78 2S -0.00146 0.00017 -0.00089 0.00010 0.00084 79 3PX -0.00057 -0.00004 -0.00020 0.00000 0.00000 80 3PY -0.00006 -0.00001 0.00000 0.00000 0.00000 81 3PZ -0.00019 0.00000 -0.00001 -0.00001 -0.00052 82 4PX -0.00476 -0.00003 -0.00203 0.00000 0.00000 83 4PY -0.00046 -0.00009 0.00010 0.00000 0.00000 84 4PZ -0.00172 0.00008 -0.00008 -0.00079 -0.00402 71 72 73 74 75 71 3PX 0.49756 72 3PY 0.00000 0.55479 73 3PZ 0.00000 0.00000 0.50816 74 4PX 0.29012 0.00000 0.00000 0.42079 75 4PY 0.00000 0.35412 0.00000 0.00000 0.55782 76 4PZ 0.00000 0.00000 0.30473 0.00000 0.00000 77 8 Cl 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 78 2S 0.00000 0.00000 -0.00052 0.00000 0.00000 79 3PX 0.00000 0.00000 0.00000 -0.00008 0.00000 80 3PY 0.00000 0.00000 0.00000 0.00000 -0.00011 81 3PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 82 4PX -0.00008 0.00000 0.00000 -0.00074 0.00000 83 4PY 0.00000 -0.00011 0.00000 0.00000 -0.00155 84 4PZ 0.00000 0.00000 -0.00336 0.00000 0.00000 76 77 78 79 80 76 4PZ 0.45208 77 8 Cl 1S -0.00079 0.72611 78 2S -0.00402 0.44378 0.39054 79 3PX 0.00000 0.00000 0.00000 0.49756 80 3PY 0.00000 0.00000 0.00000 0.00000 0.55479 81 3PZ -0.00336 0.00000 0.00000 0.00000 0.00000 82 4PX 0.00000 0.00000 0.00000 0.29012 0.00000 83 4PY 0.00000 0.00000 0.00000 0.00000 0.35412 84 4PZ -0.02346 0.00000 0.00000 0.00000 0.00000 81 82 83 84 81 3PZ 0.50815 82 4PX 0.00000 0.42080 83 4PY 0.00000 0.00000 0.55783 84 4PZ 0.30473 0.00000 0.00000 0.45208 Gross orbital populations: 1 1 1 Al 1S 1.99971 2 2S 1.99542 3 2PX 1.98730 4 2PY 1.98809 5 2PZ 1.98710 6 3S 0.85899 7 3PX 0.43660 8 3PY 0.51151 9 3PZ 0.31872 10 4S -0.06696 11 4PX 0.06797 12 4PY 0.02120 13 4PZ 0.06830 14 5D 0 0.03972 15 5D+1 0.07038 16 5D-1 0.05160 17 5D+2 0.09072 18 5D-2 0.08644 19 2 Al 1S 1.99971 20 2S 1.99542 21 2PX 1.98730 22 2PY 1.98809 23 2PZ 1.98710 24 3S 0.85899 25 3PX 0.43660 26 3PY 0.51151 27 3PZ 0.31871 28 4S -0.06696 29 4PX 0.06796 30 4PY 0.02121 31 4PZ 0.06830 32 5D 0 0.03972 33 5D+1 0.07037 34 5D-1 0.05160 35 5D+2 0.09073 36 5D-2 0.08644 37 3 Cl 1S 1.16584 38 2S 0.77375 39 3PX 0.91214 40 3PY 0.79836 41 3PZ 0.90666 42 4PX 0.95509 43 4PY 0.67259 44 4PZ 0.97213 45 4 Cl 1S 1.16584 46 2S 0.77374 47 3PX 0.91214 48 3PY 0.79837 49 3PZ 0.90666 50 4PX 0.95508 51 4PY 0.67259 52 4PZ 0.97212 53 5 Br 1S 0.48122 54 2S 1.47850 55 3PX 0.88014 56 3PY 0.91837 57 3PZ 0.96977 58 4PX 0.71068 59 4PY 0.78218 60 4PZ 0.91844 61 6 Br 1S 0.48122 62 2S 1.47850 63 3PX 0.88014 64 3PY 0.91836 65 3PZ 0.96977 66 4PX 0.71071 67 4PY 0.78218 68 4PZ 0.91845 69 7 Cl 1S 1.16714 70 2S 0.78404 71 3PX 0.84472 72 3PY 0.92716 73 3PZ 0.86342 74 4PX 0.81331 75 4PY 0.95468 76 4PZ 0.83685 77 8 Cl 1S 1.16714 78 2S 0.78405 79 3PX 0.84472 80 3PY 0.92716 81 3PZ 0.86342 82 4PX 0.81332 83 4PY 0.95469 84 4PZ 0.83686 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.273287 -0.018894 0.433356 -0.002850 -0.001315 0.436149 2 Al -0.018894 11.273287 -0.002850 0.433358 0.436160 -0.001315 3 Cl 0.433356 -0.002850 6.763703 0.000000 -0.000002 -0.013556 4 Cl -0.002850 0.433358 0.000000 6.763685 -0.013559 -0.000002 5 Br -0.001315 0.436160 -0.000002 -0.013559 6.746511 -0.000003 6 Br 0.436149 -0.001315 -0.013556 -0.000002 -0.000003 6.746551 7 Cl 0.196471 0.196586 -0.012048 -0.012044 -0.014243 -0.014247 8 Cl 0.196597 0.196456 -0.012047 -0.012046 -0.014245 -0.014245 7 8 1 Al 0.196471 0.196597 2 Al 0.196586 0.196456 3 Cl -0.012048 -0.012047 4 Cl -0.012044 -0.012046 5 Br -0.014243 -0.014245 6 Br -0.014247 -0.014245 7 Cl 6.893357 -0.042500 8 Cl -0.042500 6.893374 Mulliken charges: 1 1 Al 0.487199 2 Al 0.487212 3 Cl -0.156556 4 Cl -0.156542 5 Br -0.139304 6 Br -0.139332 7 Cl -0.191332 8 Cl -0.191345 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.487199 2 Al 0.487212 3 Cl -0.156556 4 Cl -0.156542 5 Br -0.139304 6 Br -0.139332 7 Cl -0.191332 8 Cl -0.191345 Electronic spatial extent (au): = 1744.3077 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= 0.0000 Z= 0.0001 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -111.7819 YY= -114.4352 ZZ= -103.0961 XY= 1.7915 XZ= 0.0027 YZ= -0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0109 YY= -4.6641 ZZ= 6.6750 XY= 1.7915 XZ= 0.0027 YZ= -0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0053 YYY= -0.0037 ZZZ= 0.0004 XYY= 0.0016 XXY= 0.0006 XXZ= 0.0001 XZZ= 0.0009 YZZ= -0.0007 YYZ= 0.0000 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3065.6520 YYYY= -1427.2445 ZZZZ= -515.2025 XXXY= 187.3877 XXXZ= -0.0058 YYYX= 227.1492 YYYZ= 0.0020 ZZZX= -0.0032 ZZZY= -0.0013 XXYY= -750.7729 XXZZ= -569.2843 YYZZ= -311.8946 XXYZ= -0.0090 YYXZ= -0.0025 ZZXY= 48.2520 N-N= 3.328206621121D+02 E-N=-1.992167181772D+03 KE= 5.147583545943D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -56.172935 79.223032 2 O -56.172919 79.224973 3 O -4.262614 10.836735 4 O -4.262606 10.838008 5 O -2.816401 9.814102 6 O -2.816391 9.815152 7 O -2.815796 9.805090 8 O -2.815783 9.804718 9 O -2.813999 9.802127 10 O -2.813989 9.803200 11 O -0.910750 0.545686 12 O -0.884753 0.574250 13 O -0.838258 0.585712 14 O -0.836323 0.587799 15 O -0.787832 0.495745 16 O -0.786860 0.497112 17 O -0.515920 0.961741 18 O -0.502870 0.904618 19 O -0.467885 0.878200 20 O -0.435692 0.814884 21 O -0.432865 0.948911 22 O -0.414184 0.942899 23 O -0.408714 0.959335 24 O -0.403959 0.864409 25 O -0.394907 0.873888 26 O -0.378645 0.884622 27 O -0.361782 0.830949 28 O -0.358427 0.816833 29 O -0.355111 0.841945 30 O -0.353771 0.879674 31 O -0.332305 0.657583 32 O -0.327440 0.683311 33 O -0.327400 0.680763 34 O -0.325336 0.701171 35 V -0.077378 1.321523 36 V -0.053910 1.721939 37 V -0.036803 1.011292 38 V 0.012419 0.906402 39 V 0.017738 0.974275 40 V 0.020715 1.084967 41 V 0.031524 0.806908 42 V 0.052804 0.914225 43 V 0.087638 0.862998 44 V 0.130673 1.253401 45 V 0.132542 1.054107 46 V 0.145973 1.035700 47 V 0.160490 1.385462 48 V 0.178060 1.282687 49 V 0.190721 1.303242 50 V 0.196504 0.667228 51 V 0.330401 1.202411 52 V 0.372972 1.238728 53 V 0.376272 1.066164 54 V 0.376664 1.073256 55 V 0.380587 1.320091 56 V 0.469401 1.226407 57 V 0.474590 1.355895 58 V 0.478699 1.377686 59 V 0.486328 1.397237 60 V 0.493735 1.408449 61 V 0.533341 1.218968 62 V 0.535525 1.239221 63 V 0.556125 1.253388 64 V 0.577377 1.254917 65 V 0.606887 1.558383 66 V 0.608253 1.506644 67 V 0.686758 1.609960 68 V 0.693782 1.675467 69 V 0.696836 1.656423 70 V 0.727523 1.763199 71 V 0.736571 1.710495 72 V 0.741218 1.768029 73 V 0.780630 1.721987 74 V 0.796599 1.792768 75 V 0.796884 1.763149 76 V 0.831300 1.756543 77 V 0.838795 1.744258 78 V 0.927522 1.843280 79 V 8.424359 3.005996 80 V 8.438931 3.011556 81 V 8.558533 3.084806 82 V 11.117652 3.735999 83 V 19.123613 4.357789 84 V 19.366836 4.378118 Total kinetic energy from orbitals= 5.147583545943D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: TRANS FREQ and OPT Storage needed: 21588 in NPA, 28558 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Cor( 1S) 2.00000 -55.53483 2 Al 1 S Cor( 2S) 1.99951 -4.86925 3 Al 1 S Val( 3S) 0.66190 -0.23567 4 Al 1 S Ryd( 4S) 0.00161 0.22316 5 Al 1 px Cor( 2p) 1.99993 -2.81269 6 Al 1 px Val( 3p) 0.33803 -0.01305 7 Al 1 px Ryd( 4p) 0.00791 0.22597 8 Al 1 py Cor( 2p) 1.99995 -2.81039 9 Al 1 py Val( 3p) 0.34241 0.03689 10 Al 1 py Ryd( 4p) 0.00971 0.24727 11 Al 1 pz Cor( 2p) 1.99992 -2.81455 12 Al 1 pz Val( 3p) 0.30372 -0.05726 13 Al 1 pz Ryd( 4p) 0.00366 0.16770 14 Al 1 dxy Ryd( 3d) 0.01569 0.52161 15 Al 1 dxz Ryd( 3d) 0.00942 0.62650 16 Al 1 dyz Ryd( 3d) 0.00913 0.44074 17 Al 1 dx2y2 Ryd( 3d) 0.01461 0.56318 18 Al 1 dz2 Ryd( 3d) 0.00570 0.49783 19 Al 2 S Cor( 1S) 2.00000 -55.53483 20 Al 2 S Cor( 2S) 1.99951 -4.86926 21 Al 2 S Val( 3S) 0.66190 -0.23568 22 Al 2 S Ryd( 4S) 0.00161 0.22315 23 Al 2 px Cor( 2p) 1.99993 -2.81269 24 Al 2 px Val( 3p) 0.33803 -0.01305 25 Al 2 px Ryd( 4p) 0.00791 0.22597 26 Al 2 py Cor( 2p) 1.99995 -2.81040 27 Al 2 py Val( 3p) 0.34241 0.03689 28 Al 2 py Ryd( 4p) 0.00971 0.24726 29 Al 2 pz Cor( 2p) 1.99992 -2.81455 30 Al 2 pz Val( 3p) 0.30372 -0.05727 31 Al 2 pz Ryd( 4p) 0.00366 0.16769 32 Al 2 dxy Ryd( 3d) 0.01569 0.52162 33 Al 2 dxz Ryd( 3d) 0.00942 0.62649 34 Al 2 dyz Ryd( 3d) 0.00913 0.44074 35 Al 2 dx2y2 Ryd( 3d) 0.01461 0.56317 36 Al 2 dz2 Ryd( 3d) 0.00570 0.49783 37 Cl 3 S Val( 3S) 1.88782 -0.75881 38 Cl 3 S Ryd( 4S) 0.00032 8.15767 39 Cl 3 px Val( 3p) 1.92226 -0.34184 40 Cl 3 px Ryd( 4p) 0.00017 0.80246 41 Cl 3 py Val( 3p) 1.73902 -0.37248 42 Cl 3 py Ryd( 4p) 0.00070 0.93481 43 Cl 3 pz Val( 3p) 1.91707 -0.34334 44 Cl 3 pz Ryd( 4p) 0.00023 0.73410 45 Cl 4 S Val( 3S) 1.88782 -0.75882 46 Cl 4 S Ryd( 4S) 0.00032 8.15763 47 Cl 4 px Val( 3p) 1.92226 -0.34184 48 Cl 4 px Ryd( 4p) 0.00017 0.80246 49 Cl 4 py Val( 3p) 1.73902 -0.37249 50 Cl 4 py Ryd( 4p) 0.00070 0.93480 51 Cl 4 pz Val( 3p) 1.91706 -0.34335 52 Cl 4 pz Ryd( 4p) 0.00023 0.73410 53 Br 5 S Val( 4S) 1.88897 -0.71649 54 Br 5 S Ryd( 5S) 0.00009 18.91623 55 Br 5 px Val( 4p) 1.75331 -0.32920 56 Br 5 px Ryd( 5p) 0.00074 0.59756 57 Br 5 py Val( 4p) 1.81858 -0.32460 58 Br 5 py Ryd( 5p) 0.00063 0.58027 59 Br 5 pz Val( 4p) 1.91523 -0.31746 60 Br 5 pz Ryd( 5p) 0.00038 0.54619 61 Br 6 S Val( 4S) 1.88898 -0.71648 62 Br 6 S Ryd( 5S) 0.00009 18.91623 63 Br 6 px Val( 4p) 1.75333 -0.32919 64 Br 6 px Ryd( 5p) 0.00074 0.59757 65 Br 6 py Val( 4p) 1.81857 -0.32460 66 Br 6 py Ryd( 5p) 0.00063 0.58028 67 Br 6 pz Val( 4p) 1.91524 -0.31746 68 Br 6 pz Ryd( 5p) 0.00038 0.54619 69 Cl 7 S Val( 3S) 1.86826 -0.81040 70 Cl 7 S Ryd( 4S) 0.00086 8.85331 71 Cl 7 px Val( 3p) 1.78824 -0.41293 72 Cl 7 px Ryd( 4p) 0.00016 0.83988 73 Cl 7 py Val( 3p) 1.92468 -0.39678 74 Cl 7 py Ryd( 4p) 0.00015 0.76052 75 Cl 7 pz Val( 3p) 1.84911 -0.41651 76 Cl 7 pz Ryd( 4p) 0.00018 1.02767 77 Cl 8 S Val( 3S) 1.86827 -0.81040 78 Cl 8 S Ryd( 4S) 0.00086 8.85322 79 Cl 8 px Val( 3p) 1.78825 -0.41293 80 Cl 8 px Ryd( 4p) 0.00016 0.83988 81 Cl 8 py Val( 3p) 1.92468 -0.39678 82 Cl 8 py Ryd( 4p) 0.00015 0.76052 83 Cl 8 pz Val( 3p) 1.84911 -0.41650 84 Cl 8 pz Ryd( 4p) 0.00018 1.02767 [ 96 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.27719 9.99931 1.64606 0.07744 11.72281 Al 2 1.27720 9.99931 1.64605 0.07744 11.72280 Cl 3 -0.46759 10.00000 7.46617 0.00142 17.46759 Cl 4 -0.46758 10.00000 7.46617 0.00142 17.46758 Br 5 -0.37795 28.00000 7.37610 0.00185 35.37795 Br 6 -0.37796 28.00000 7.37611 0.00185 35.37796 Cl 7 -0.43165 10.00000 7.43030 0.00136 17.43165 Cl 8 -0.43166 10.00000 7.43030 0.00136 17.43166 ======================================================================= * Total * 0.00000 115.99862 47.83726 0.16412 164.00000 Natural Population -------------------------------------------------------- Effective Core 96.00000 Core 19.99862 ( 99.9931% of 20) Valence 47.83726 ( 99.6610% of 48) Natural Minimal Basis 163.83588 ( 99.8999% of 164) Natural Rydberg Basis 0.16412 ( 0.1001% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.66)3p( 0.98)3d( 0.05)4p( 0.02) Al 2 [core]3S( 0.66)3p( 0.98)3d( 0.05)4p( 0.02) Cl 3 [core]3S( 1.89)3p( 5.58) Cl 4 [core]3S( 1.89)3p( 5.58) Br 5 [core]4S( 1.89)4p( 5.49) Br 6 [core]4S( 1.89)4p( 5.49) Cl 7 [core]3S( 1.87)3p( 5.56) Cl 8 [core]3S( 1.87)3p( 5.56) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 162.87248 1.12752 10 8 0 16 0 4 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 96.00000 Core 19.99861 ( 99.993% of 20) Valence Lewis 46.87387 ( 97.654% of 48) ================== ============================ Total Lewis 162.87248 ( 99.312% of 164) ----------------------------------------------------- Valence non-Lewis 0.93607 ( 0.571% of 164) Rydberg non-Lewis 0.19145 ( 0.117% of 164) ================== ============================ Total non-Lewis 1.12752 ( 0.688% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97275) BD ( 1)Al 1 -Cl 3 ( 17.38%) 0.4169*Al 1 s( 30.05%)p 2.22( 66.85%)d 0.10( 3.10%) 0.0000 0.0001 -0.5480 0.0136 0.0000 0.1357 0.0019 0.0000 -0.8040 -0.0608 0.0000 0.0000 0.0000 0.0271 0.0000 0.0000 0.1571 0.0750 ( 82.62%) 0.9090*Cl 3 s( 27.46%)p 2.64( 72.54%) -0.5239 -0.0084 -0.1011 -0.0004 0.8455 0.0190 0.0001 0.0000 2. (1.96561) BD ( 1)Al 1 -Br 6 ( 21.47%) 0.4634*Al 1 s( 30.53%)p 2.19( 66.73%)d 0.09( 2.75%) 0.0000 -0.0001 0.5523 -0.0161 -0.0001 -0.6561 -0.0610 0.0000 -0.4800 -0.0511 0.0000 0.0000 0.0000 0.1486 0.0000 0.0000 0.0263 -0.0685 ( 78.53%) 0.8862*Br 6 s( 21.30%)p 3.70( 78.70%) 0.4615 -0.0034 0.6963 0.0194 0.5491 0.0177 -0.0001 0.0000 3. (1.96560) BD ( 1)Al 1 -Cl 7 ( 11.81%) 0.3436*Al 1 s( 19.67%)p 3.93( 77.24%)d 0.16( 3.09%) 0.0000 0.0010 -0.4428 -0.0259 0.0002 -0.5028 -0.0189 -0.0001 0.2017 0.0039 -0.0002 -0.6906 -0.0395 0.0579 -0.1360 0.0551 -0.0620 -0.0462 ( 88.19%) 0.9391*Cl 7 s( 23.13%)p 3.32( 76.87%) -0.4809 -0.0073 0.6584 -0.0005 -0.2577 0.0000 0.5184 0.0012 4. (1.96561) BD ( 1)Al 1 -Cl 8 ( 11.81%) 0.3437*Al 1 s( 19.68%)p 3.92( 77.23%)d 0.16( 3.09%) 0.0000 -0.0010 0.4429 0.0259 -0.0002 0.5028 0.0189 0.0001 -0.2017 -0.0039 -0.0002 -0.6905 -0.0395 -0.0579 -0.1360 0.0551 0.0620 0.0462 ( 88.19%) 0.9391*Cl 8 s( 23.13%)p 3.32( 76.87%) 0.4809 0.0073 -0.6585 0.0005 0.2577 0.0000 0.5183 0.0012 5. (1.97275) BD ( 1)Al 2 -Cl 4 ( 17.38%) 0.4169*Al 2 s( 30.05%)p 2.22( 66.85%)d 0.10( 3.10%) 0.0000 -0.0001 0.5480 -0.0136 0.0000 0.1357 0.0019 0.0000 -0.8040 -0.0608 0.0000 0.0000 0.0000 -0.0271 0.0000 0.0000 -0.1571 -0.0750 ( 82.62%) 0.9090*Cl 4 s( 27.46%)p 2.64( 72.54%) 0.5239 0.0084 -0.1012 -0.0004 0.8455 0.0190 0.0001 0.0000 6. (1.96561) BD ( 1)Al 2 -Br 5 ( 21.47%) 0.4634*Al 2 s( 30.53%)p 2.19( 66.72%)d 0.09( 2.75%) 0.0000 0.0001 -0.5523 0.0161 -0.0001 -0.6561 -0.0610 0.0000 -0.4800 -0.0511 0.0000 0.0000 0.0000 -0.1486 0.0000 0.0000 -0.0263 0.0685 ( 78.53%) 0.8862*Br 5 s( 21.30%)p 3.70( 78.70%) -0.4615 0.0034 0.6963 0.0194 0.5491 0.0177 -0.0001 0.0000 7. (1.96561) BD ( 1)Al 2 -Cl 7 ( 11.81%) 0.3437*Al 2 s( 19.68%)p 3.92( 77.23%)d 0.16( 3.09%) 0.0000 0.0010 -0.4429 -0.0259 -0.0002 0.5028 0.0189 0.0001 -0.2017 -0.0039 -0.0002 -0.6905 -0.0395 0.0579 0.1360 -0.0551 -0.0620 -0.0462 ( 88.19%) 0.9391*Cl 7 s( 23.13%)p 3.32( 76.87%) -0.4809 -0.0073 -0.6585 0.0005 0.2577 0.0000 0.5183 0.0012 8. (1.96560) BD ( 1)Al 2 -Cl 8 ( 11.81%) 0.3436*Al 2 s( 19.67%)p 3.93( 77.24%)d 0.16( 3.09%) 0.0000 -0.0010 0.4428 0.0259 0.0002 -0.5028 -0.0189 -0.0001 0.2017 0.0039 -0.0002 -0.6906 -0.0395 -0.0579 0.1360 -0.0551 0.0620 0.0462 ( 88.19%) 0.9391*Cl 8 s( 23.13%)p 3.32( 76.87%) 0.4808 0.0073 0.6585 -0.0005 -0.2577 0.0000 0.5184 0.0012 9. (2.00000) CR ( 1)Al 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99951) CR ( 2)Al 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0010 0.0000 0.0000 0.0009 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0001 11. (1.99993) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 1.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99995) CR ( 4)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99991) CR ( 5)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 14. (2.00000) CR ( 1)Al 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99951) CR ( 2)Al 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0010 0.0000 0.0000 -0.0009 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0001 16. (1.99993) CR ( 3)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 -1.0000 -0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99995) CR ( 4)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99991) CR ( 5)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 19. (1.97982) LP ( 1)Cl 3 s( 72.53%)p 0.38( 27.47%) 0.8516 -0.0046 -0.0458 -0.0001 0.5221 0.0034 0.0001 0.0000 20. (1.92513) LP ( 2)Cl 3 s( 0.02%)p99.99( 99.98%) 0.0141 -0.0006 -0.9938 0.0068 -0.1102 0.0009 0.0005 0.0000 21. (1.91721) LP ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0005 0.0000 -0.0001 0.0000 1.0000 -0.0087 22. (1.97982) LP ( 1)Cl 4 s( 72.53%)p 0.38( 27.47%) 0.8516 -0.0046 0.0458 0.0001 -0.5221 -0.0034 -0.0001 0.0000 23. (1.92512) LP ( 2)Cl 4 s( 0.02%)p99.99( 99.98%) 0.0141 -0.0006 0.9938 -0.0068 0.1102 -0.0009 -0.0005 0.0000 24. (1.91721) LP ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0005 0.0000 -0.0001 0.0000 1.0000 -0.0087 25. (1.97805) LP ( 1)Br 5 s( 78.65%)p 0.27( 21.35%) 0.8869 0.0016 0.3480 0.0021 0.3039 0.0018 0.0000 0.0000 26. (1.92340) LP ( 2)Br 5 s( 0.04%)p99.99( 99.96%) 0.0206 0.0000 0.6274 -0.0058 -0.7784 0.0071 -0.0005 0.0000 27. (1.91547) LP ( 3)Br 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0004 0.0000 -0.0003 0.0000 0.9999 -0.0112 28. (1.97805) LP ( 1)Br 6 s( 78.65%)p 0.27( 21.35%) 0.8869 0.0016 -0.3480 -0.0021 -0.3039 -0.0018 0.0000 0.0000 29. (1.92340) LP ( 2)Br 6 s( 0.04%)p99.99( 99.96%) 0.0205 0.0000 -0.6274 0.0058 0.7784 -0.0071 0.0005 0.0000 30. (1.91548) LP ( 3)Br 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0004 0.0000 -0.0003 0.0000 0.9999 -0.0112 31. (1.97892) LP ( 1)Cl 7 s( 53.76%)p 0.86( 46.24%) 0.7332 -0.0100 -0.0001 0.0000 0.0000 0.0000 0.6800 -0.0006 32. (1.94937) LP ( 2)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.3645 0.0004 0.9312 0.0009 0.0000 0.0000 33. (1.97892) LP ( 1)Cl 8 s( 53.76%)p 0.86( 46.24%) 0.7332 -0.0100 0.0001 0.0000 0.0000 0.0000 -0.6800 0.0006 34. (1.94937) LP ( 2)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.3645 0.0004 0.9312 0.0009 0.0000 0.0000 35. (0.02714) RY*( 1)Al 1 s( 0.62%)p46.20( 28.85%)d99.99( 70.53%) 0.0000 0.0000 0.0374 0.0696 0.0000 -0.2021 0.4894 0.0000 0.0060 0.0896 0.0000 0.0002 -0.0003 -0.7135 -0.0005 0.0003 0.3549 0.2651 36. (0.02345) RY*( 2)Al 1 s( 0.02%)p99.99( 37.06%)d99.99( 62.92%) 0.0000 0.0000 0.0122 -0.0020 0.0000 -0.0026 -0.1119 0.0000 0.1978 -0.5648 0.0000 0.0001 -0.0002 0.2661 -0.0006 0.0000 0.7379 0.1180 37. (0.02125) RY*( 3)Al 1 s( 0.00%)p 1.00( 18.96%)d 4.27( 81.04%) 0.0000 0.0000 0.0001 0.0001 0.0000 -0.0001 0.0002 0.0000 0.0001 -0.0003 0.0000 -0.2129 0.3799 -0.0003 0.8223 -0.3663 0.0007 0.0002 38. (0.00897) RY*( 4)Al 1 s( 0.00%)p 1.00( 0.24%)d99.99( 99.76%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0083 -0.0488 0.0002 0.4233 0.9046 0.0002 0.0000 39. (0.00464) RY*( 5)Al 1 s( 1.46%)p38.30( 55.83%)d29.31( 42.72%) 0.0000 0.0000 0.0066 0.1206 0.0000 0.0090 0.3695 0.0000 0.0446 0.6478 0.0000 0.0000 0.0000 0.5541 0.0000 -0.0001 0.3184 0.1371 40. (0.00405) RY*( 6)Al 1 s( 12.95%)p 2.69( 34.85%)d 4.03( 52.19%) 0.0000 0.0000 0.0146 0.3596 0.0000 -0.0164 0.4159 0.0000 -0.0010 -0.4187 0.0000 0.0000 -0.0003 0.2527 0.0001 0.0000 -0.4310 0.5218 41. (0.00201) RY*( 7)Al 1 s( 3.39%)p10.63( 36.08%)d17.83( 60.52%) 0.0000 0.0000 -0.0219 0.1829 0.0000 0.0561 0.5478 0.0000 -0.0217 -0.2391 0.0000 -0.0001 -0.0046 0.0624 0.0016 -0.0010 0.0084 -0.7754 42. (0.00190) RY*( 8)Al 1 s( 0.00%)p 1.00( 85.10%)d 0.18( 14.90%) 0.0000 0.0000 -0.0001 0.0011 0.0000 0.0003 0.0029 0.0000 -0.0001 -0.0013 0.0000 0.0281 0.9221 0.0004 -0.3280 0.2035 0.0000 -0.0037 43. (0.00071) RY*( 9)Al 1 s( 81.62%)p 0.18( 14.98%)d 0.04( 3.40%) 0.0000 0.0000 -0.0124 0.9033 0.0000 -0.0331 -0.3660 0.0000 0.0139 0.1207 0.0000 0.0000 -0.0001 -0.1260 0.0000 0.0000 0.0963 -0.0942 44. (0.02714) RY*( 1)Al 2 s( 0.62%)p46.17( 28.85%)d99.99( 70.53%) 0.0000 0.0000 0.0374 0.0696 0.0000 0.2021 -0.4894 0.0000 -0.0060 -0.0897 0.0000 -0.0002 0.0003 -0.7135 -0.0005 0.0003 0.3549 0.2651 45. (0.02345) RY*( 2)Al 2 s( 0.02%)p99.99( 37.06%)d99.99( 62.92%) 0.0000 0.0000 0.0122 -0.0020 0.0000 0.0026 0.1118 0.0000 -0.1978 0.5648 0.0000 -0.0002 0.0003 0.2660 -0.0006 0.0000 0.7379 0.1180 46. (0.02125) RY*( 3)Al 2 s( 0.00%)p 1.00( 18.96%)d 4.27( 81.04%) 0.0000 0.0000 0.0001 0.0002 0.0000 0.0001 -0.0002 0.0000 -0.0001 0.0003 0.0000 0.2129 -0.3798 -0.0003 0.8223 -0.3663 0.0007 0.0003 47. (0.00897) RY*( 4)Al 2 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0083 0.0488 0.0002 0.4233 0.9046 0.0002 0.0000 48. (0.00464) RY*( 5)Al 2 s( 1.46%)p38.26( 55.82%)d29.28( 42.72%) 0.0000 0.0000 0.0066 0.1206 0.0000 -0.0090 -0.3696 0.0000 -0.0447 -0.6477 0.0000 0.0000 0.0001 0.5541 0.0000 -0.0001 0.3184 0.1371 49. (0.00405) RY*( 6)Al 2 s( 12.96%)p 2.69( 34.87%)d 4.03( 52.17%) 0.0000 0.0000 0.0146 0.3597 0.0000 0.0164 -0.4160 0.0000 0.0010 0.4188 0.0000 0.0000 0.0003 0.2526 0.0001 0.0000 -0.4310 0.5216 50. (0.00201) RY*( 7)Al 2 s( 3.39%)p10.65( 36.07%)d17.87( 60.54%) 0.0000 0.0000 -0.0219 0.1827 0.0000 -0.0561 -0.5477 0.0000 0.0217 0.2390 0.0000 0.0001 0.0047 0.0624 0.0017 -0.0010 0.0085 -0.7755 51. (0.00190) RY*( 8)Al 2 s( 0.00%)p 1.00( 85.10%)d 0.18( 14.90%) 0.0000 0.0000 -0.0001 0.0012 0.0000 -0.0003 -0.0029 0.0000 0.0001 0.0013 0.0000 -0.0281 -0.9221 0.0004 -0.3280 0.2035 0.0000 -0.0038 52. (0.00071) RY*( 9)Al 2 s( 81.62%)p 0.18( 14.98%)d 0.04( 3.40%) 0.0000 0.0000 -0.0124 0.9033 0.0000 0.0331 0.3660 0.0000 -0.0139 -0.1207 0.0000 0.0000 0.0001 -0.1260 -0.0001 0.0000 0.0962 -0.0943 53. (0.00021) RY*( 1)Cl 3 s( 64.40%)p 0.55( 35.60%) 0.0038 0.8025 0.0000 -0.0654 -0.0030 0.5930 0.0000 0.0000 54. (0.00009) RY*( 2)Cl 3 s( 0.00%)p 1.00(100.00%) 55. (0.00008) RY*( 3)Cl 3 s( 0.46%)p99.99( 99.54%) 56. (0.00002) RY*( 4)Cl 3 s( 35.14%)p 1.85( 64.86%) 57. (0.00021) RY*( 1)Cl 4 s( 64.40%)p 0.55( 35.60%) 0.0038 0.8025 0.0000 0.0655 0.0030 -0.5930 0.0000 0.0000 58. (0.00009) RY*( 2)Cl 4 s( 0.00%)p 1.00(100.00%) 59. (0.00008) RY*( 3)Cl 4 s( 0.46%)p99.99( 99.54%) 60. (0.00002) RY*( 4)Cl 4 s( 35.14%)p 1.85( 64.86%) 61. (0.00014) RY*( 1)Br 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0004 0.0000 -0.0002 0.0112 0.9999 62. (0.00008) RY*( 2)Br 5 s( 56.49%)p 0.77( 43.51%) 63. (0.00006) RY*( 3)Br 5 s( 16.84%)p 4.94( 83.16%) 64. (0.00003) RY*( 4)Br 5 s( 26.68%)p 2.75( 73.32%) 65. (0.00014) RY*( 1)Br 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0004 0.0000 -0.0002 0.0112 0.9999 66. (0.00008) RY*( 2)Br 6 s( 56.49%)p 0.77( 43.51%) 67. (0.00006) RY*( 3)Br 6 s( 16.83%)p 4.94( 83.17%) 68. (0.00003) RY*( 4)Br 6 s( 26.69%)p 2.75( 73.31%) 69. (0.00057) RY*( 1)Cl 7 s( 69.82%)p 0.43( 30.18%) 0.0011 0.8356 0.0000 -0.0001 0.0000 0.0000 0.0116 0.5493 70. (0.00018) RY*( 2)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 0.0002 0.7539 -0.0010 0.6570 0.0000 0.0002 71. (0.00013) RY*( 3)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 -0.0006 -0.6570 -0.0002 0.7539 0.0000 -0.0003 72. (0.00002) RY*( 4)Cl 7 s( 30.16%)p 2.32( 69.84%) 73. (0.00057) RY*( 1)Cl 8 s( 69.82%)p 0.43( 30.18%) 0.0011 0.8356 0.0000 0.0001 0.0000 0.0000 -0.0116 -0.5493 74. (0.00018) RY*( 2)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 0.0002 0.7538 -0.0010 0.6571 0.0000 0.0003 75. (0.00013) RY*( 3)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0002 0.0006 0.6571 0.0002 -0.7538 0.0000 0.0004 76. (0.00002) RY*( 4)Cl 8 s( 30.16%)p 2.32( 69.84%) 77. (0.08714) BD*( 1)Al 1 -Cl 3 ( 82.62%) 0.9090*Al 1 s( 30.05%)p 2.22( 66.85%)d 0.10( 3.10%) 0.0000 0.0001 -0.5480 0.0136 0.0000 0.1357 0.0019 0.0000 -0.8040 -0.0608 0.0000 0.0000 0.0000 0.0271 0.0000 0.0000 0.1571 0.0750 ( 17.38%) -0.4169*Cl 3 s( 27.46%)p 2.64( 72.54%) -0.5239 -0.0084 -0.1011 -0.0004 0.8455 0.0190 0.0001 0.0000 78. (0.08003) BD*( 1)Al 1 -Br 6 ( 78.53%) 0.8862*Al 1 s( 30.53%)p 2.19( 66.73%)d 0.09( 2.75%) 0.0000 -0.0001 0.5523 -0.0161 -0.0001 -0.6561 -0.0610 0.0000 -0.4800 -0.0511 0.0000 0.0000 0.0000 0.1486 0.0000 0.0000 0.0263 -0.0685 ( 21.47%) -0.4634*Br 6 s( 21.30%)p 3.70( 78.70%) 0.4615 -0.0034 0.6963 0.0194 0.5491 0.0177 -0.0001 0.0000 79. (0.15045) BD*( 1)Al 1 -Cl 7 ( 88.19%) 0.9391*Al 1 s( 19.67%)p 3.93( 77.24%)d 0.16( 3.09%) 0.0000 0.0010 -0.4428 -0.0259 0.0002 -0.5028 -0.0189 -0.0001 0.2017 0.0039 -0.0002 -0.6906 -0.0395 0.0579 -0.1360 0.0551 -0.0620 -0.0462 ( 11.81%) -0.3436*Cl 7 s( 23.13%)p 3.32( 76.87%) -0.4809 -0.0073 0.6584 -0.0005 -0.2577 0.0000 0.5184 0.0012 80. (0.15040) BD*( 1)Al 1 -Cl 8 ( 88.19%) 0.9391*Al 1 s( 19.68%)p 3.92( 77.23%)d 0.16( 3.09%) 0.0000 -0.0010 0.4429 0.0259 -0.0002 0.5028 0.0189 0.0001 -0.2017 -0.0039 -0.0002 -0.6905 -0.0395 -0.0579 -0.1360 0.0551 0.0620 0.0462 ( 11.81%) -0.3437*Cl 8 s( 23.13%)p 3.32( 76.87%) 0.4809 0.0073 -0.6585 0.0005 0.2577 0.0000 0.5183 0.0012 81. (0.08714) BD*( 1)Al 2 -Cl 4 ( 82.62%) 0.9090*Al 2 s( 30.05%)p 2.22( 66.85%)d 0.10( 3.10%) 0.0000 -0.0001 0.5480 -0.0136 0.0000 0.1357 0.0019 0.0000 -0.8040 -0.0608 0.0000 0.0000 0.0000 -0.0271 0.0000 0.0000 -0.1571 -0.0750 ( 17.38%) -0.4169*Cl 4 s( 27.46%)p 2.64( 72.54%) 0.5239 0.0084 -0.1012 -0.0004 0.8455 0.0190 0.0001 0.0000 82. (0.08003) BD*( 1)Al 2 -Br 5 ( 78.53%) 0.8862*Al 2 s( 30.53%)p 2.19( 66.72%)d 0.09( 2.75%) 0.0000 0.0001 -0.5523 0.0161 -0.0001 -0.6561 -0.0610 0.0000 -0.4800 -0.0511 0.0000 0.0000 0.0000 -0.1486 0.0000 0.0000 -0.0263 0.0685 ( 21.47%) -0.4634*Br 5 s( 21.30%)p 3.70( 78.70%) -0.4615 0.0034 0.6963 0.0194 0.5491 0.0177 -0.0001 0.0000 83. (0.15041) BD*( 1)Al 2 -Cl 7 ( 88.19%) 0.9391*Al 2 s( 19.68%)p 3.92( 77.23%)d 0.16( 3.09%) 0.0000 0.0010 -0.4429 -0.0259 -0.0002 0.5028 0.0189 0.0001 -0.2017 -0.0039 -0.0002 -0.6905 -0.0395 0.0579 0.1360 -0.0551 -0.0620 -0.0462 ( 11.81%) -0.3437*Cl 7 s( 23.13%)p 3.32( 76.87%) -0.4809 -0.0073 -0.6585 0.0005 0.2577 0.0000 0.5183 0.0012 84. (0.15046) BD*( 1)Al 2 -Cl 8 ( 88.19%) 0.9391*Al 2 s( 19.67%)p 3.93( 77.24%)d 0.16( 3.09%) 0.0000 -0.0010 0.4428 0.0259 0.0002 -0.5028 -0.0189 -0.0001 0.2017 0.0039 -0.0002 -0.6906 -0.0395 -0.0579 0.1360 -0.0551 0.0620 0.0462 ( 11.81%) -0.3436*Cl 8 s( 23.13%)p 3.32( 76.87%) 0.4808 0.0073 0.6585 -0.0005 -0.2577 0.0000 0.5184 0.0012 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Al 1 -Cl 3 90.0 96.3 90.0 99.0 2.7 -- -- -- 2. BD ( 1)Al 1 -Br 6 90.0 218.9 90.0 216.5 2.4 -- -- -- 3. BD ( 1)Al 1 -Cl 7 45.9 338.6 37.5 338.5 8.3 126.3 158.6 7.8 4. BD ( 1)Al 1 -Cl 8 134.1 338.6 142.5 338.5 8.4 53.7 158.6 7.8 5. BD ( 1)Al 2 -Cl 4 90.0 276.3 90.0 279.0 2.7 -- -- -- 6. BD ( 1)Al 2 -Br 5 90.0 38.9 90.0 36.5 2.4 -- -- -- 7. BD ( 1)Al 2 -Cl 7 45.9 158.6 37.5 158.5 8.4 126.3 338.6 7.8 8. BD ( 1)Al 2 -Cl 8 134.1 158.6 142.5 158.5 8.3 53.7 338.6 7.8 19. LP ( 1)Cl 3 -- -- 90.0 95.0 -- -- -- -- 20. LP ( 2)Cl 3 -- -- 90.0 186.3 -- -- -- -- 21. LP ( 3)Cl 3 -- -- 0.0 0.0 -- -- -- -- 22. LP ( 1)Cl 4 -- -- 90.0 275.0 -- -- -- -- 23. LP ( 2)Cl 4 -- -- 90.0 6.3 -- -- -- -- 24. LP ( 3)Cl 4 -- -- 0.0 0.0 -- -- -- -- 26. LP ( 2)Br 5 -- -- 90.0 308.9 -- -- -- -- 27. LP ( 3)Br 5 -- -- 0.0 0.0 -- -- -- -- 29. LP ( 2)Br 6 -- -- 90.0 128.9 -- -- -- -- 30. LP ( 3)Br 6 -- -- 0.0 0.0 -- -- -- -- 31. LP ( 1)Cl 7 -- -- 0.0 0.0 -- -- -- -- 32. LP ( 2)Cl 7 -- -- 90.0 68.6 -- -- -- -- 33. LP ( 1)Cl 8 -- -- 180.0 0.0 -- -- -- -- 34. LP ( 2)Cl 8 -- -- 90.0 68.6 -- -- -- -- 79. BD*( 1)Al 1 -Cl 7 45.9 338.6 37.5 338.5 8.3 126.3 158.6 7.8 80. BD*( 1)Al 1 -Cl 8 134.1 338.6 142.5 338.5 8.4 53.7 158.6 7.8 83. BD*( 1)Al 2 -Cl 7 45.9 158.6 37.5 158.5 8.4 126.3 338.6 7.8 84. BD*( 1)Al 2 -Cl 8 134.1 158.6 142.5 158.5 8.3 53.7 338.6 7.8 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Cl 3 / 78. BD*( 1)Al 1 -Br 6 1.53 0.71 0.030 1. BD ( 1)Al 1 -Cl 3 / 79. BD*( 1)Al 1 -Cl 7 2.65 0.63 0.038 1. BD ( 1)Al 1 -Cl 3 / 80. BD*( 1)Al 1 -Cl 8 2.65 0.63 0.038 2. BD ( 1)Al 1 -Br 6 / 77. BD*( 1)Al 1 -Cl 3 2.30 0.67 0.036 2. BD ( 1)Al 1 -Br 6 / 79. BD*( 1)Al 1 -Cl 7 2.97 0.56 0.038 2. BD ( 1)Al 1 -Br 6 / 80. BD*( 1)Al 1 -Cl 8 2.97 0.56 0.038 3. BD ( 1)Al 1 -Cl 7 / 44. RY*( 1)Al 2 0.53 1.11 0.022 3. BD ( 1)Al 1 -Cl 7 / 49. RY*( 6)Al 2 0.57 0.91 0.021 3. BD ( 1)Al 1 -Cl 7 / 77. BD*( 1)Al 1 -Cl 3 1.70 0.71 0.031 3. BD ( 1)Al 1 -Cl 7 / 78. BD*( 1)Al 1 -Br 6 1.39 0.69 0.028 3. BD ( 1)Al 1 -Cl 7 / 80. BD*( 1)Al 1 -Cl 8 3.35 0.60 0.041 3. BD ( 1)Al 1 -Cl 7 / 81. BD*( 1)Al 2 -Cl 4 0.58 0.71 0.018 3. BD ( 1)Al 1 -Cl 7 / 82. BD*( 1)Al 2 -Br 5 0.65 0.69 0.019 3. BD ( 1)Al 1 -Cl 7 / 83. BD*( 1)Al 2 -Cl 7 0.68 0.60 0.019 3. BD ( 1)Al 1 -Cl 7 / 84. BD*( 1)Al 2 -Cl 8 2.32 0.60 0.034 4. BD ( 1)Al 1 -Cl 8 / 44. RY*( 1)Al 2 0.53 1.11 0.022 4. BD ( 1)Al 1 -Cl 8 / 49. RY*( 6)Al 2 0.57 0.91 0.021 4. BD ( 1)Al 1 -Cl 8 / 77. BD*( 1)Al 1 -Cl 3 1.70 0.71 0.031 4. BD ( 1)Al 1 -Cl 8 / 78. BD*( 1)Al 1 -Br 6 1.39 0.69 0.028 4. BD ( 1)Al 1 -Cl 8 / 79. BD*( 1)Al 1 -Cl 7 3.35 0.60 0.041 4. BD ( 1)Al 1 -Cl 8 / 81. BD*( 1)Al 2 -Cl 4 0.58 0.71 0.018 4. BD ( 1)Al 1 -Cl 8 / 82. BD*( 1)Al 2 -Br 5 0.65 0.69 0.019 4. BD ( 1)Al 1 -Cl 8 / 83. BD*( 1)Al 2 -Cl 7 2.32 0.60 0.034 4. BD ( 1)Al 1 -Cl 8 / 84. BD*( 1)Al 2 -Cl 8 0.68 0.60 0.019 5. BD ( 1)Al 2 -Cl 4 / 82. BD*( 1)Al 2 -Br 5 1.53 0.71 0.030 5. BD ( 1)Al 2 -Cl 4 / 83. BD*( 1)Al 2 -Cl 7 2.65 0.63 0.038 5. BD ( 1)Al 2 -Cl 4 / 84. BD*( 1)Al 2 -Cl 8 2.65 0.63 0.038 6. BD ( 1)Al 2 -Br 5 / 81. BD*( 1)Al 2 -Cl 4 2.30 0.67 0.036 6. BD ( 1)Al 2 -Br 5 / 83. BD*( 1)Al 2 -Cl 7 2.97 0.56 0.038 6. BD ( 1)Al 2 -Br 5 / 84. BD*( 1)Al 2 -Cl 8 2.97 0.56 0.038 7. BD ( 1)Al 2 -Cl 7 / 35. RY*( 1)Al 1 0.53 1.11 0.022 7. BD ( 1)Al 2 -Cl 7 / 40. RY*( 6)Al 1 0.57 0.91 0.021 7. BD ( 1)Al 2 -Cl 7 / 77. BD*( 1)Al 1 -Cl 3 0.58 0.71 0.018 7. BD ( 1)Al 2 -Cl 7 / 78. BD*( 1)Al 1 -Br 6 0.65 0.69 0.019 7. BD ( 1)Al 2 -Cl 7 / 79. BD*( 1)Al 1 -Cl 7 0.68 0.60 0.019 7. BD ( 1)Al 2 -Cl 7 / 80. BD*( 1)Al 1 -Cl 8 2.32 0.60 0.034 7. BD ( 1)Al 2 -Cl 7 / 81. BD*( 1)Al 2 -Cl 4 1.70 0.71 0.031 7. BD ( 1)Al 2 -Cl 7 / 82. BD*( 1)Al 2 -Br 5 1.39 0.69 0.028 7. BD ( 1)Al 2 -Cl 7 / 84. BD*( 1)Al 2 -Cl 8 3.35 0.60 0.041 8. BD ( 1)Al 2 -Cl 8 / 35. RY*( 1)Al 1 0.53 1.11 0.022 8. BD ( 1)Al 2 -Cl 8 / 40. RY*( 6)Al 1 0.57 0.91 0.021 8. BD ( 1)Al 2 -Cl 8 / 77. BD*( 1)Al 1 -Cl 3 0.58 0.71 0.018 8. BD ( 1)Al 2 -Cl 8 / 78. BD*( 1)Al 1 -Br 6 0.65 0.69 0.019 8. BD ( 1)Al 2 -Cl 8 / 79. BD*( 1)Al 1 -Cl 7 2.32 0.60 0.034 8. BD ( 1)Al 2 -Cl 8 / 80. BD*( 1)Al 1 -Cl 8 0.68 0.60 0.019 8. BD ( 1)Al 2 -Cl 8 / 81. BD*( 1)Al 2 -Cl 4 1.70 0.71 0.031 8. BD ( 1)Al 2 -Cl 8 / 82. BD*( 1)Al 2 -Br 5 1.39 0.69 0.028 8. BD ( 1)Al 2 -Cl 8 / 83. BD*( 1)Al 2 -Cl 7 3.35 0.60 0.041 10. CR ( 2)Al 1 / 83. BD*( 1)Al 2 -Cl 7 0.85 4.87 0.060 10. CR ( 2)Al 1 / 84. BD*( 1)Al 2 -Cl 8 0.85 4.87 0.060 15. CR ( 2)Al 2 / 79. BD*( 1)Al 1 -Cl 7 0.85 4.87 0.060 15. CR ( 2)Al 2 / 80. BD*( 1)Al 1 -Cl 8 0.85 4.87 0.060 19. LP ( 1)Cl 3 / 36. RY*( 2)Al 1 2.59 1.17 0.049 19. LP ( 1)Cl 3 / 40. RY*( 6)Al 1 0.58 0.95 0.021 19. LP ( 1)Cl 3 / 53. RY*( 1)Cl 3 0.82 7.53 0.070 19. LP ( 1)Cl 3 / 56. RY*( 4)Cl 3 0.60 2.84 0.037 19. LP ( 1)Cl 3 / 78. BD*( 1)Al 1 -Br 6 1.23 0.72 0.027 20. LP ( 2)Cl 3 / 35. RY*( 1)Al 1 4.24 0.85 0.054 20. LP ( 2)Cl 3 / 66. RY*( 2)Br 6 0.77 11.55 0.086 20. LP ( 2)Cl 3 / 67. RY*( 3)Br 6 0.61 4.68 0.049 20. LP ( 2)Cl 3 / 68. RY*( 4)Br 6 0.57 4.89 0.048 20. LP ( 2)Cl 3 / 78. BD*( 1)Al 1 -Br 6 7.31 0.43 0.050 20. LP ( 2)Cl 3 / 79. BD*( 1)Al 1 -Cl 7 3.81 0.34 0.033 20. LP ( 2)Cl 3 / 80. BD*( 1)Al 1 -Cl 8 3.82 0.34 0.033 21. LP ( 3)Cl 3 / 37. RY*( 3)Al 1 1.87 0.95 0.038 21. LP ( 3)Cl 3 / 38. RY*( 4)Al 1 1.71 0.75 0.033 21. LP ( 3)Cl 3 / 79. BD*( 1)Al 1 -Cl 7 6.88 0.35 0.044 21. LP ( 3)Cl 3 / 80. BD*( 1)Al 1 -Cl 8 6.87 0.35 0.044 22. LP ( 1)Cl 4 / 45. RY*( 2)Al 2 2.59 1.17 0.049 22. LP ( 1)Cl 4 / 49. RY*( 6)Al 2 0.58 0.95 0.021 22. LP ( 1)Cl 4 / 57. RY*( 1)Cl 4 0.82 7.53 0.070 22. LP ( 1)Cl 4 / 60. RY*( 4)Cl 4 0.60 2.84 0.037 22. LP ( 1)Cl 4 / 82. BD*( 1)Al 2 -Br 5 1.23 0.72 0.027 23. LP ( 2)Cl 4 / 44. RY*( 1)Al 2 4.24 0.85 0.054 23. LP ( 2)Cl 4 / 62. RY*( 2)Br 5 0.77 11.55 0.086 23. LP ( 2)Cl 4 / 63. RY*( 3)Br 5 0.61 4.68 0.049 23. LP ( 2)Cl 4 / 64. RY*( 4)Br 5 0.57 4.88 0.048 23. LP ( 2)Cl 4 / 82. BD*( 1)Al 2 -Br 5 7.31 0.43 0.050 23. LP ( 2)Cl 4 / 83. BD*( 1)Al 2 -Cl 7 3.82 0.34 0.033 23. LP ( 2)Cl 4 / 84. BD*( 1)Al 2 -Cl 8 3.81 0.34 0.033 24. LP ( 3)Cl 4 / 46. RY*( 3)Al 2 1.87 0.95 0.038 24. LP ( 3)Cl 4 / 47. RY*( 4)Al 2 1.71 0.75 0.033 24. LP ( 3)Cl 4 / 83. BD*( 1)Al 2 -Cl 7 6.87 0.35 0.044 24. LP ( 3)Cl 4 / 84. BD*( 1)Al 2 -Cl 8 6.88 0.35 0.044 25. LP ( 1)Br 5 / 44. RY*( 1)Al 2 1.91 1.14 0.042 25. LP ( 1)Br 5 / 45. RY*( 2)Al 2 1.49 1.17 0.037 25. LP ( 1)Br 5 / 48. RY*( 5)Al 2 0.88 0.94 0.026 25. LP ( 1)Br 5 / 62. RY*( 2)Br 5 1.20 11.84 0.107 25. LP ( 1)Br 5 / 63. RY*( 3)Br 5 1.03 4.97 0.064 25. LP ( 1)Br 5 / 64. RY*( 4)Br 5 1.08 5.17 0.067 25. LP ( 1)Br 5 / 81. BD*( 1)Al 2 -Cl 4 1.18 0.74 0.027 25. LP ( 1)Br 5 / 82. BD*( 1)Al 2 -Br 5 0.54 0.72 0.018 26. LP ( 2)Br 5 / 44. RY*( 1)Al 2 1.48 0.83 0.032 26. LP ( 2)Br 5 / 45. RY*( 2)Al 2 2.38 0.85 0.041 26. LP ( 2)Br 5 / 57. RY*( 1)Cl 4 0.88 7.21 0.072 26. LP ( 2)Br 5 / 60. RY*( 4)Cl 4 0.64 2.52 0.037 26. LP ( 2)Br 5 / 81. BD*( 1)Al 2 -Cl 4 7.35 0.43 0.050 26. LP ( 2)Br 5 / 83. BD*( 1)Al 2 -Cl 7 3.50 0.32 0.030 26. LP ( 2)Br 5 / 84. BD*( 1)Al 2 -Cl 8 3.49 0.32 0.030 27. LP ( 3)Br 5 / 46. RY*( 3)Al 2 1.46 0.93 0.033 27. LP ( 3)Br 5 / 47. RY*( 4)Al 2 1.72 0.72 0.032 27. LP ( 3)Br 5 / 83. BD*( 1)Al 2 -Cl 7 6.52 0.32 0.041 27. LP ( 3)Br 5 / 84. BD*( 1)Al 2 -Cl 8 6.53 0.32 0.041 28. LP ( 1)Br 6 / 35. RY*( 1)Al 1 1.91 1.14 0.042 28. LP ( 1)Br 6 / 36. RY*( 2)Al 1 1.49 1.17 0.037 28. LP ( 1)Br 6 / 39. RY*( 5)Al 1 0.88 0.94 0.026 28. LP ( 1)Br 6 / 66. RY*( 2)Br 6 1.20 11.84 0.107 28. LP ( 1)Br 6 / 67. RY*( 3)Br 6 1.03 4.97 0.064 28. LP ( 1)Br 6 / 68. RY*( 4)Br 6 1.08 5.18 0.067 28. LP ( 1)Br 6 / 77. BD*( 1)Al 1 -Cl 3 1.18 0.74 0.027 28. LP ( 1)Br 6 / 78. BD*( 1)Al 1 -Br 6 0.54 0.72 0.018 29. LP ( 2)Br 6 / 35. RY*( 1)Al 1 1.48 0.83 0.032 29. LP ( 2)Br 6 / 36. RY*( 2)Al 1 2.38 0.85 0.041 29. LP ( 2)Br 6 / 53. RY*( 1)Cl 3 0.88 7.21 0.072 29. LP ( 2)Br 6 / 56. RY*( 4)Cl 3 0.64 2.52 0.037 29. LP ( 2)Br 6 / 77. BD*( 1)Al 1 -Cl 3 7.35 0.43 0.050 29. LP ( 2)Br 6 / 79. BD*( 1)Al 1 -Cl 7 3.49 0.32 0.030 29. LP ( 2)Br 6 / 80. BD*( 1)Al 1 -Cl 8 3.50 0.32 0.030 30. LP ( 3)Br 6 / 37. RY*( 3)Al 1 1.46 0.93 0.033 30. LP ( 3)Br 6 / 38. RY*( 4)Al 1 1.72 0.72 0.032 30. LP ( 3)Br 6 / 79. BD*( 1)Al 1 -Cl 7 6.53 0.32 0.041 30. LP ( 3)Br 6 / 80. BD*( 1)Al 1 -Cl 8 6.52 0.32 0.041 31. LP ( 1)Cl 7 / 37. RY*( 3)Al 1 1.02 1.21 0.031 31. LP ( 1)Cl 7 / 46. RY*( 3)Al 2 1.02 1.21 0.031 31. LP ( 1)Cl 7 / 69. RY*( 1)Cl 7 0.78 8.53 0.073 32. LP ( 2)Cl 7 / 36. RY*( 2)Al 1 0.95 0.93 0.027 32. LP ( 2)Cl 7 / 45. RY*( 2)Al 2 0.95 0.93 0.027 32. LP ( 2)Cl 7 / 53. RY*( 1)Cl 3 0.56 7.29 0.058 32. LP ( 2)Cl 7 / 57. RY*( 1)Cl 4 0.56 7.29 0.058 32. LP ( 2)Cl 7 / 77. BD*( 1)Al 1 -Cl 3 3.57 0.51 0.038 32. LP ( 2)Cl 7 / 78. BD*( 1)Al 1 -Br 6 3.22 0.48 0.035 32. LP ( 2)Cl 7 / 81. BD*( 1)Al 2 -Cl 4 3.57 0.51 0.038 32. LP ( 2)Cl 7 / 82. BD*( 1)Al 2 -Br 5 3.23 0.48 0.035 33. LP ( 1)Cl 8 / 37. RY*( 3)Al 1 1.02 1.21 0.031 33. LP ( 1)Cl 8 / 46. RY*( 3)Al 2 1.02 1.21 0.031 33. LP ( 1)Cl 8 / 73. RY*( 1)Cl 8 0.78 8.53 0.073 34. LP ( 2)Cl 8 / 36. RY*( 2)Al 1 0.95 0.93 0.027 34. LP ( 2)Cl 8 / 45. RY*( 2)Al 2 0.95 0.93 0.027 34. LP ( 2)Cl 8 / 53. RY*( 1)Cl 3 0.56 7.29 0.058 34. LP ( 2)Cl 8 / 57. RY*( 1)Cl 4 0.56 7.29 0.058 34. LP ( 2)Cl 8 / 77. BD*( 1)Al 1 -Cl 3 3.57 0.51 0.038 34. LP ( 2)Cl 8 / 78. BD*( 1)Al 1 -Br 6 3.23 0.48 0.035 34. LP ( 2)Cl 8 / 81. BD*( 1)Al 2 -Cl 4 3.57 0.51 0.038 34. LP ( 2)Cl 8 / 82. BD*( 1)Al 2 -Br 5 3.22 0.48 0.035 79. BD*( 1)Al 1 -Cl 7 / 37. RY*( 3)Al 1 1.18 0.61 0.082 79. BD*( 1)Al 1 -Cl 7 / 69. RY*( 1)Cl 7 0.82 7.92 0.262 79. BD*( 1)Al 1 -Cl 7 / 77. BD*( 1)Al 1 -Cl 3 1.55 0.11 0.034 79. BD*( 1)Al 1 -Cl 7 / 78. BD*( 1)Al 1 -Br 6 2.61 0.08 0.039 80. BD*( 1)Al 1 -Cl 8 / 37. RY*( 3)Al 1 1.18 0.61 0.082 80. BD*( 1)Al 1 -Cl 8 / 73. RY*( 1)Cl 8 0.82 7.92 0.262 80. BD*( 1)Al 1 -Cl 8 / 77. BD*( 1)Al 1 -Cl 3 1.56 0.11 0.034 80. BD*( 1)Al 1 -Cl 8 / 78. BD*( 1)Al 1 -Br 6 2.62 0.08 0.039 83. BD*( 1)Al 2 -Cl 7 / 46. RY*( 3)Al 2 1.18 0.61 0.082 83. BD*( 1)Al 2 -Cl 7 / 69. RY*( 1)Cl 7 0.82 7.92 0.262 83. BD*( 1)Al 2 -Cl 7 / 81. BD*( 1)Al 2 -Cl 4 1.56 0.11 0.034 83. BD*( 1)Al 2 -Cl 7 / 82. BD*( 1)Al 2 -Br 5 2.62 0.08 0.039 84. BD*( 1)Al 2 -Cl 8 / 46. RY*( 3)Al 2 1.18 0.61 0.082 84. BD*( 1)Al 2 -Cl 8 / 73. RY*( 1)Cl 8 0.82 7.92 0.262 84. BD*( 1)Al 2 -Cl 8 / 81. BD*( 1)Al 2 -Cl 4 1.55 0.11 0.034 84. BD*( 1)Al 2 -Cl 8 / 82. BD*( 1)Al 2 -Br 5 2.61 0.08 0.039 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Cl 3 1.97275 -0.62666 79(g),80(g),78(g) 2. BD ( 1)Al 1 -Br 6 1.96561 -0.56102 79(g),80(g),77(g) 3. BD ( 1)Al 1 -Cl 7 1.96560 -0.60043 80(g),84(v),77(g),78(g) 83(g),82(v),81(v),49(v) 44(v) 4. BD ( 1)Al 1 -Cl 8 1.96561 -0.60050 79(g),83(v),77(g),78(g) 84(g),82(v),81(v),49(v) 44(v) 5. BD ( 1)Al 2 -Cl 4 1.97275 -0.62667 84(g),83(g),82(g) 6. BD ( 1)Al 2 -Br 5 1.96561 -0.56104 84(g),83(g),81(g) 7. BD ( 1)Al 2 -Cl 7 1.96561 -0.60049 84(g),80(v),81(g),82(g) 79(g),78(v),77(v),40(v) 35(v) 8. BD ( 1)Al 2 -Cl 8 1.96560 -0.60040 83(g),79(v),81(g),82(g) 80(g),78(v),77(v),40(v) 35(v) 9. CR ( 1)Al 1 2.00000 -55.53483 10. CR ( 2)Al 1 1.99951 -4.86965 84(v),83(v),79(g),80(g) 11. CR ( 3)Al 1 1.99993 -2.81270 12. CR ( 4)Al 1 1.99995 -2.81039 13. CR ( 5)Al 1 1.99991 -2.81452 14. CR ( 1)Al 2 2.00000 -55.53483 15. CR ( 2)Al 2 1.99951 -4.86966 79(v),80(v),84(g),83(g) 16. CR ( 3)Al 2 1.99993 -2.81271 17. CR ( 4)Al 2 1.99995 -2.81040 18. CR ( 5)Al 2 1.99991 -2.81453 19. LP ( 1)Cl 3 1.97982 -0.63674 36(v),78(v),53(g),56(g) 40(v) 20. LP ( 2)Cl 3 1.92513 -0.34177 78(v),35(v),80(v),79(v) 66(r),67(r),68(r) 21. LP ( 3)Cl 3 1.91721 -0.34346 79(v),80(v),37(v),38(v) 22. LP ( 1)Cl 4 1.97982 -0.63674 45(v),82(v),57(g),60(g) 49(v) 23. LP ( 2)Cl 4 1.92512 -0.34177 82(v),44(v),83(v),84(v) 62(r),63(r),64(r) 24. LP ( 3)Cl 4 1.91721 -0.34347 84(v),83(v),46(v),47(v) 25. LP ( 1)Br 5 1.97805 -0.63249 44(v),45(v),81(v),62(g) 64(g),63(g),48(v),82(g) 26. LP ( 2)Br 5 1.92340 -0.31565 81(v),83(v),84(v),45(v) 44(v),57(r),60(r) 27. LP ( 3)Br 5 1.91547 -0.31765 84(v),83(v),47(v),46(v) 28. LP ( 1)Br 6 1.97805 -0.63249 35(v),36(v),77(v),66(g) 68(g),67(g),39(v),78(g) 29. LP ( 2)Br 6 1.92340 -0.31565 77(v),80(v),79(v),36(v) 35(v),53(r),56(r) 30. LP ( 3)Br 6 1.91548 -0.31764 79(v),80(v),38(v),37(v) 31. LP ( 1)Cl 7 1.97892 -0.60402 37(v),46(v),69(g) 32. LP ( 2)Cl 7 1.94937 -0.39423 81(v),77(v),82(v),78(v) 45(v),36(v),57(r),53(r) 33. LP ( 1)Cl 8 1.97892 -0.60402 46(v),37(v),73(g) 34. LP ( 2)Cl 8 1.94937 -0.39423 77(v),81(v),78(v),82(v) 36(v),45(v),53(r),57(r) 35. RY*( 1)Al 1 0.02714 0.51018 36. RY*( 2)Al 1 0.02345 0.53746 37. RY*( 3)Al 1 0.02125 0.60845 38. RY*( 4)Al 1 0.00897 0.40628 39. RY*( 5)Al 1 0.00464 0.30775 40. RY*( 6)Al 1 0.00405 0.31427 41. RY*( 7)Al 1 0.00201 0.34192 42. RY*( 8)Al 1 0.00190 0.20151 43. RY*( 9)Al 1 0.00071 0.24294 44. RY*( 1)Al 2 0.02714 0.51016 45. RY*( 2)Al 2 0.02345 0.53746 46. RY*( 3)Al 2 0.02125 0.60845 47. RY*( 4)Al 2 0.00897 0.40628 48. RY*( 5)Al 2 0.00464 0.30776 49. RY*( 6)Al 2 0.00405 0.31421 50. RY*( 7)Al 2 0.00201 0.34197 51. RY*( 8)Al 2 0.00190 0.20149 52. RY*( 9)Al 2 0.00071 0.24293 53. RY*( 1)Cl 3 0.00021 6.89578 54. RY*( 2)Cl 3 0.00009 0.73422 55. RY*( 3)Cl 3 0.00008 0.79424 56. RY*( 4)Cl 3 0.00002 2.20652 57. RY*( 1)Cl 4 0.00021 6.89573 58. RY*( 2)Cl 4 0.00009 0.73422 59. RY*( 3)Cl 4 0.00008 0.79427 60. RY*( 4)Cl 4 0.00002 2.20649 61. RY*( 1)Br 5 0.00014 0.54638 62. RY*( 2)Br 5 0.00008 11.21116 63. RY*( 3)Br 5 0.00006 4.34060 64. RY*( 4)Br 5 0.00003 4.54217 65. RY*( 1)Br 6 0.00014 0.54638 66. RY*( 2)Br 6 0.00008 11.21030 67. RY*( 3)Br 6 0.00006 4.33894 68. RY*( 4)Br 6 0.00003 4.54470 69. RY*( 1)Cl 7 0.00057 7.92198 70. RY*( 2)Cl 7 0.00018 0.74671 71. RY*( 3)Cl 7 0.00013 0.85370 72. RY*( 4)Cl 7 0.00002 1.96297 73. RY*( 1)Cl 8 0.00057 7.92174 74. RY*( 2)Cl 8 0.00018 0.74671 75. RY*( 3)Cl 8 0.00013 0.85371 76. RY*( 4)Cl 8 0.00002 1.96311 77. BD*( 1)Al 1 -Cl 3 0.08714 0.11240 78. BD*( 1)Al 1 -Br 6 0.08003 0.08589 79. BD*( 1)Al 1 -Cl 7 0.15045 0.00207 84(v),83(g),80(g),78(g) 37(g),77(g),69(g) 80. BD*( 1)Al 1 -Cl 8 0.15040 0.00215 83(v),84(g),79(g),78(g) 37(g),77(g),73(g) 81. BD*( 1)Al 2 -Cl 4 0.08714 0.11240 82. BD*( 1)Al 2 -Br 5 0.08003 0.08590 83. BD*( 1)Al 2 -Cl 7 0.15041 0.00214 80(v),79(g),84(g),82(g) 46(g),81(g),69(g) 84. BD*( 1)Al 2 -Cl 8 0.15046 0.00205 79(v),80(g),83(g),82(g) 46(g),81(g),73(g) ------------------------------- Total Lewis 162.87248 ( 99.3125%) Valence non-Lewis 0.93607 ( 0.5708%) Rydberg non-Lewis 0.19145 ( 0.1167%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-SKCH-135-018|FOpt|RB3LYP|Gen|Al2Br2Cl4|JFG17|03- May-2019|0||# opt freq b3lyp/gen pop=(nbo,full) geom=connectivity gfin put pseudo=read||TRANS FREQ and OPT||0,1|Al,1.6708377806,0.0253867484, 0.0000774886|Al,-1.670476333,-0.025151454,-0.0003256815|Cl,2.678354592 1,-1.8230139554,0.0056342463|Cl,-2.6780123093,1.823226439,-0.005899374 8|Br,-2.7638167447,-2.0104136549,0.0044481272|Br,2.7641306161,2.010715 1122,-0.0047129042|Cl,-0.0002507397,0.0045166288,1.6214078253|Cl,0.000 688158,-0.004293774,-1.6216822368||Version=EM64W-G09RevD.01|State=1-A| HF=-571.4379263|RMSD=5.343e-009|RMSF=3.944e-005|Dipole=-0.0001546,-0.0 000477,0.0000546|Quadrupole=-2.7129276,-2.2496839,4.9626116,1.6410652, -0.0089675,0.0201812|PG=C01 [X(Al2Br2Cl4)]||@ 10 WHATSOEVER THY HAND FINDETH TO DO, DO IT WITH THY MIGHT. FOR THERE IS NO WORK, NOR DEVICE, NOR KNOWLEDGE, NOR WISDOM, IN THE GRAVE, WHITHER THOU GOEST. 11 I RETURNED AND SAW UNDER THE SUN, THAT THE RACE IS NOT TO THE SWIFT, NOR THE BATTLE TO THE STRONG, NEITHER YET BREAD TO THE WISE, NOR YET RICHES TO MEN OF UNDERSTANDING, NOR YET FAVOR TO MEN OF SKILL. BUT TIME AND CHANCE HAPPEN TO THEM ALL. 12 FOR MAN ALSO KNOWETH NOT HIS TIME. AS THE FISHES THAT ARE TAKEN IN AN EVIL NET, AND AS THE BIRDS THAT ARE CAUGHT IN THE SNARE. SO ARE THE SONS OF MEN SNARED IN AN EVIL TIME, WHEN IT FALLETH SUDDENLY UPON THEM. ECCLESIASTES 9 Job cpu time: 0 days 0 hours 1 minutes 39.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri May 03 14:04:32 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: "\\icnas3.cc.ic.ac.uk\jfg17\2ND YEAR LAB\Project\Complexes\JFG_TRANS_CORRECT_INPUT.chk" ------------------ TRANS FREQ and OPT ------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Al,0,1.6708377806,0.0253867484,0.0000774886 Al,0,-1.670476333,-0.025151454,-0.0003256815 Cl,0,2.6783545921,-1.8230139554,0.0056342463 Cl,0,-2.6780123093,1.823226439,-0.0058993748 Br,0,-2.7638167447,-2.0104136549,0.0044481272 Br,0,2.7641306161,2.0107151122,-0.0047129042 Cl,0,-0.0002507397,0.0045166288,1.6214078253 Cl,0,0.000688158,-0.004293774,-1.6216822368 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.1052 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.2665 calculate D2E/DX2 analytically ! ! R3 R(1,7) 2.3285 calculate D2E/DX2 analytically ! ! R4 R(1,8) 2.3282 calculate D2E/DX2 analytically ! ! R5 R(2,4) 2.1052 calculate D2E/DX2 analytically ! ! R6 R(2,5) 2.2664 calculate D2E/DX2 analytically ! ! R7 R(2,7) 2.3282 calculate D2E/DX2 analytically ! ! R8 R(2,8) 2.3285 calculate D2E/DX2 analytically ! ! A1 A(3,1,6) 122.5655 calculate D2E/DX2 analytically ! ! A2 A(3,1,7) 109.4978 calculate D2E/DX2 analytically ! ! A3 A(3,1,8) 109.51 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 110.8252 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 110.8386 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 88.2856 calculate D2E/DX2 analytically ! ! A7 A(4,2,5) 122.5629 calculate D2E/DX2 analytically ! ! A8 A(4,2,7) 109.5118 calculate D2E/DX2 analytically ! ! A9 A(4,2,8) 109.4985 calculate D2E/DX2 analytically ! ! A10 A(5,2,7) 110.8405 calculate D2E/DX2 analytically ! ! A11 A(5,2,8) 110.8261 calculate D2E/DX2 analytically ! ! A12 A(7,2,8) 88.2831 calculate D2E/DX2 analytically ! ! A13 A(1,7,2) 91.7161 calculate D2E/DX2 analytically ! ! A14 A(1,8,2) 91.7152 calculate D2E/DX2 analytically ! ! D1 D(3,1,7,2) -110.1119 calculate D2E/DX2 analytically ! ! D2 D(6,1,7,2) 111.6775 calculate D2E/DX2 analytically ! ! D3 D(8,1,7,2) -0.0003 calculate D2E/DX2 analytically ! ! D4 D(3,1,8,2) 110.1001 calculate D2E/DX2 analytically ! ! D5 D(6,1,8,2) -111.6647 calculate D2E/DX2 analytically ! ! D6 D(7,1,8,2) 0.0003 calculate D2E/DX2 analytically ! ! D7 D(4,2,7,1) -110.0995 calculate D2E/DX2 analytically ! ! D8 D(5,2,7,1) 111.6655 calculate D2E/DX2 analytically ! ! D9 D(8,2,7,1) 0.0003 calculate D2E/DX2 analytically ! ! D10 D(4,2,8,1) 110.1123 calculate D2E/DX2 analytically ! ! D11 D(5,2,8,1) -111.6793 calculate D2E/DX2 analytically ! ! D12 D(7,2,8,1) -0.0003 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.670838 0.025387 0.000077 2 13 0 -1.670476 -0.025151 -0.000326 3 17 0 2.678355 -1.823014 0.005634 4 17 0 -2.678012 1.823226 -0.005899 5 35 0 -2.763817 -2.010414 0.004448 6 35 0 2.764131 2.010715 -0.004713 7 17 0 -0.000251 0.004517 1.621408 8 17 0 0.000688 -0.004294 -1.621682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.341696 0.000000 3 Cl 2.105162 4.705813 0.000000 4 Cl 4.705822 2.105151 6.479650 0.000000 5 Br 4.879617 2.266425 5.445397 3.834614 0.000000 6 Br 2.266460 4.879601 3.834702 5.445372 6.835771 7 Cl 2.328451 2.328208 3.622916 3.623015 3.783094 8 Cl 2.328172 2.328524 3.622955 3.622985 3.783028 6 7 8 6 Br 0.000000 7 Cl 3.782976 0.000000 8 Cl 3.783050 3.243102 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.555544 0.609944 -0.000216 2 13 0 1.555544 -0.609921 0.000232 3 17 0 -1.787165 2.702325 0.000068 4 17 0 1.787192 -2.702288 -0.000069 5 35 0 3.319859 0.812708 -0.000016 6 35 0 -3.319840 -0.812765 0.000015 7 17 0 -0.000057 -0.000002 1.621546 8 17 0 -0.000009 0.000065 -1.621556 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6178130 0.2218163 0.1852163 Basis read from chk: "\\icnas3.cc.ic.ac.uk\jfg17\2ND YEAR LAB\Project\Complexes\ JFG_TRANS_CORRECT_INPUT.chk" (5D, 7F) Pseudo-potential data read from chk file. AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 4 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 5 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 6 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 7 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 8 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** There are 86 symmetry adapted cartesian basis functions of A symmetry. There are 84 symmetry adapted basis functions of A symmetry. 84 basis functions, 176 primitive gaussians, 86 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 332.8206621121 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 593 LenP2D= 2204. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 1.08D-02 NBF= 84 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 84 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\jfg17\2ND YEAR LAB\Project\Complexes\JFG_TRANS_CORRECT_INPUT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=7322829. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -571.437926252 A.U. after 1 cycles NFock= 1 Conv=0.20D-08 -V/T= 2.1101 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 84 NBasis= 84 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 84 NOA= 34 NOB= 34 NVA= 50 NVB= 50 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 593 LenP2D= 2204. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=7281787. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 24 vectors produced by pass 0 Test12= 6.30D-15 3.70D-09 XBig12= 8.96D+01 3.41D+00. AX will form 24 AO Fock derivatives at one time. 24 vectors produced by pass 1 Test12= 6.30D-15 3.70D-09 XBig12= 6.66D+00 8.12D-01. 24 vectors produced by pass 2 Test12= 6.30D-15 3.70D-09 XBig12= 4.91D-02 5.85D-02. 24 vectors produced by pass 3 Test12= 6.30D-15 3.70D-09 XBig12= 1.13D-04 2.82D-03. 24 vectors produced by pass 4 Test12= 6.30D-15 3.70D-09 XBig12= 3.36D-07 1.40D-04. 17 vectors produced by pass 5 Test12= 6.30D-15 3.70D-09 XBig12= 2.50D-10 4.83D-06. 4 vectors produced by pass 6 Test12= 6.30D-15 3.70D-09 XBig12= 2.66D-13 1.21D-07. 1 vectors produced by pass 7 Test12= 6.30D-15 3.70D-09 XBig12= 3.89D-16 4.33D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 142 with 27 vectors. Isotropic polarizability for W= 0.000000 95.26 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -56.17294 -56.17292 -4.26261 -4.26261 -2.81640 Alpha occ. eigenvalues -- -2.81639 -2.81580 -2.81578 -2.81400 -2.81399 Alpha occ. eigenvalues -- -0.91075 -0.88475 -0.83826 -0.83632 -0.78783 Alpha occ. eigenvalues -- -0.78686 -0.51592 -0.50287 -0.46789 -0.43569 Alpha occ. eigenvalues -- -0.43287 -0.41418 -0.40871 -0.40396 -0.39491 Alpha occ. eigenvalues -- -0.37864 -0.36178 -0.35843 -0.35511 -0.35377 Alpha occ. eigenvalues -- -0.33230 -0.32744 -0.32740 -0.32534 Alpha virt. eigenvalues -- -0.07738 -0.05391 -0.03680 0.01242 0.01774 Alpha virt. eigenvalues -- 0.02071 0.03152 0.05280 0.08764 0.13067 Alpha virt. eigenvalues -- 0.13254 0.14597 0.16049 0.17806 0.19072 Alpha virt. eigenvalues -- 0.19650 0.33040 0.37297 0.37627 0.37666 Alpha virt. eigenvalues -- 0.38059 0.46940 0.47459 0.47870 0.48633 Alpha virt. eigenvalues -- 0.49374 0.53334 0.53553 0.55613 0.57738 Alpha virt. eigenvalues -- 0.60689 0.60825 0.68676 0.69378 0.69684 Alpha virt. eigenvalues -- 0.72752 0.73657 0.74122 0.78063 0.79660 Alpha virt. eigenvalues -- 0.79688 0.83130 0.83880 0.92752 8.42436 Alpha virt. eigenvalues -- 8.43893 8.55853 11.11765 19.12361 19.36684 Molecular Orbital Coefficients: 1 2 3 4 5 O O O O O Eigenvalues -- -56.17294 -56.17292 -4.26261 -4.26261 -2.81640 1 1 Al 1S 0.58127 0.81029 -0.11377 -0.23643 0.00000 2 2S 0.00641 0.00892 0.44517 0.92506 0.00000 3 2PX 0.00006 0.00003 0.00194 0.00414 -0.00054 4 2PY -0.00001 0.00001 -0.00069 -0.00149 0.00024 5 2PZ 0.00000 0.00000 0.00000 0.00000 -0.50217 6 3S -0.00246 -0.00298 0.01225 0.02450 0.00000 7 3PX -0.00039 -0.00007 0.00112 0.00077 -0.00002 8 3PY 0.00003 -0.00018 -0.00017 0.00034 0.00001 9 3PZ 0.00000 0.00000 0.00000 0.00000 -0.01591 10 4S 0.00028 0.00034 -0.00218 -0.00782 0.00000 11 4PX -0.00017 -0.00017 0.00036 -0.00131 0.00000 12 4PY -0.00008 -0.00007 0.00006 0.00080 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00383 14 5D 0 0.00011 0.00008 -0.00043 -0.00051 0.00000 15 5D+1 0.00000 0.00000 0.00000 0.00000 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0.00001 -0.00008 71 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 72 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 74 4PX -0.00001 -0.00031 -0.00061 -0.00001 -0.00023 75 4PY 0.00000 -0.00011 -0.00004 0.00000 0.00000 76 4PZ 0.00000 0.00003 -0.00021 0.00000 -0.00002 77 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 78 2S 0.00000 0.00005 -0.00016 0.00001 -0.00008 79 3PX 0.00000 -0.00002 0.00000 0.00000 0.00000 80 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 4PX -0.00001 -0.00031 -0.00061 -0.00001 -0.00023 83 4PY 0.00000 -0.00011 -0.00004 0.00000 0.00000 84 4PZ 0.00000 0.00003 -0.00021 0.00000 -0.00002 66 67 68 69 70 66 4PX 0.32999 67 4PY 0.00000 0.38960 68 4PZ 0.00000 0.00000 0.50555 69 7 Cl 1S -0.00018 0.00000 -0.00011 0.72611 70 2S -0.00146 0.00017 -0.00089 0.44378 0.39054 71 3PX -0.00057 -0.00004 -0.00020 0.00000 0.00000 72 3PY -0.00006 -0.00001 0.00000 0.00000 0.00000 73 3PZ -0.00019 0.00000 -0.00001 0.00000 0.00000 74 4PX -0.00476 -0.00003 -0.00203 0.00000 0.00000 75 4PY -0.00046 -0.00009 0.00010 0.00000 0.00000 76 4PZ -0.00172 0.00008 -0.00008 0.00000 0.00000 77 8 Cl 1S -0.00018 0.00000 -0.00011 0.00000 0.00010 78 2S -0.00146 0.00017 -0.00089 0.00010 0.00084 79 3PX -0.00057 -0.00004 -0.00020 0.00000 0.00000 80 3PY -0.00006 -0.00001 0.00000 0.00000 0.00000 81 3PZ -0.00019 0.00000 -0.00001 -0.00001 -0.00052 82 4PX -0.00476 -0.00003 -0.00203 0.00000 0.00000 83 4PY -0.00046 -0.00009 0.00010 0.00000 0.00000 84 4PZ -0.00172 0.00008 -0.00008 -0.00079 -0.00402 71 72 73 74 75 71 3PX 0.49756 72 3PY 0.00000 0.55479 73 3PZ 0.00000 0.00000 0.50816 74 4PX 0.29012 0.00000 0.00000 0.42079 75 4PY 0.00000 0.35412 0.00000 0.00000 0.55782 76 4PZ 0.00000 0.00000 0.30473 0.00000 0.00000 77 8 Cl 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 78 2S 0.00000 0.00000 -0.00052 0.00000 0.00000 79 3PX 0.00000 0.00000 0.00000 -0.00008 0.00000 80 3PY 0.00000 0.00000 0.00000 0.00000 -0.00011 81 3PZ 0.00000 0.00000 -0.00002 0.00000 0.00000 82 4PX -0.00008 0.00000 0.00000 -0.00074 0.00000 83 4PY 0.00000 -0.00011 0.00000 0.00000 -0.00155 84 4PZ 0.00000 0.00000 -0.00336 0.00000 0.00000 76 77 78 79 80 76 4PZ 0.45208 77 8 Cl 1S -0.00079 0.72611 78 2S -0.00402 0.44378 0.39054 79 3PX 0.00000 0.00000 0.00000 0.49756 80 3PY 0.00000 0.00000 0.00000 0.00000 0.55479 81 3PZ -0.00336 0.00000 0.00000 0.00000 0.00000 82 4PX 0.00000 0.00000 0.00000 0.29012 0.00000 83 4PY 0.00000 0.00000 0.00000 0.00000 0.35412 84 4PZ -0.02346 0.00000 0.00000 0.00000 0.00000 81 82 83 84 81 3PZ 0.50815 82 4PX 0.00000 0.42080 83 4PY 0.00000 0.00000 0.55783 84 4PZ 0.30473 0.00000 0.00000 0.45208 Gross orbital populations: 1 1 1 Al 1S 1.99971 2 2S 1.99542 3 2PX 1.98730 4 2PY 1.98809 5 2PZ 1.98710 6 3S 0.85899 7 3PX 0.43660 8 3PY 0.51151 9 3PZ 0.31872 10 4S -0.06696 11 4PX 0.06797 12 4PY 0.02120 13 4PZ 0.06830 14 5D 0 0.03972 15 5D+1 0.07038 16 5D-1 0.05160 17 5D+2 0.09072 18 5D-2 0.08644 19 2 Al 1S 1.99971 20 2S 1.99542 21 2PX 1.98730 22 2PY 1.98809 23 2PZ 1.98710 24 3S 0.85899 25 3PX 0.43660 26 3PY 0.51151 27 3PZ 0.31871 28 4S -0.06696 29 4PX 0.06796 30 4PY 0.02121 31 4PZ 0.06830 32 5D 0 0.03972 33 5D+1 0.07037 34 5D-1 0.05160 35 5D+2 0.09073 36 5D-2 0.08644 37 3 Cl 1S 1.16584 38 2S 0.77375 39 3PX 0.91214 40 3PY 0.79836 41 3PZ 0.90666 42 4PX 0.95509 43 4PY 0.67259 44 4PZ 0.97213 45 4 Cl 1S 1.16584 46 2S 0.77374 47 3PX 0.91214 48 3PY 0.79837 49 3PZ 0.90666 50 4PX 0.95508 51 4PY 0.67259 52 4PZ 0.97212 53 5 Br 1S 0.48122 54 2S 1.47850 55 3PX 0.88014 56 3PY 0.91837 57 3PZ 0.96977 58 4PX 0.71068 59 4PY 0.78218 60 4PZ 0.91844 61 6 Br 1S 0.48122 62 2S 1.47850 63 3PX 0.88014 64 3PY 0.91836 65 3PZ 0.96977 66 4PX 0.71071 67 4PY 0.78218 68 4PZ 0.91845 69 7 Cl 1S 1.16714 70 2S 0.78404 71 3PX 0.84472 72 3PY 0.92716 73 3PZ 0.86342 74 4PX 0.81331 75 4PY 0.95468 76 4PZ 0.83685 77 8 Cl 1S 1.16714 78 2S 0.78405 79 3PX 0.84472 80 3PY 0.92716 81 3PZ 0.86342 82 4PX 0.81332 83 4PY 0.95469 84 4PZ 0.83686 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.273287 -0.018894 0.433356 -0.002850 -0.001315 0.436149 2 Al -0.018894 11.273287 -0.002850 0.433358 0.436160 -0.001315 3 Cl 0.433356 -0.002850 6.763703 0.000000 -0.000002 -0.013556 4 Cl -0.002850 0.433358 0.000000 6.763685 -0.013559 -0.000002 5 Br -0.001315 0.436160 -0.000002 -0.013559 6.746511 -0.000003 6 Br 0.436149 -0.001315 -0.013556 -0.000002 -0.000003 6.746551 7 Cl 0.196471 0.196586 -0.012048 -0.012044 -0.014243 -0.014247 8 Cl 0.196597 0.196456 -0.012047 -0.012046 -0.014245 -0.014245 7 8 1 Al 0.196471 0.196597 2 Al 0.196586 0.196456 3 Cl -0.012048 -0.012047 4 Cl -0.012044 -0.012046 5 Br -0.014243 -0.014245 6 Br -0.014247 -0.014245 7 Cl 6.893357 -0.042500 8 Cl -0.042500 6.893374 Mulliken charges: 1 1 Al 0.487199 2 Al 0.487212 3 Cl -0.156556 4 Cl -0.156542 5 Br -0.139304 6 Br -0.139333 7 Cl -0.191332 8 Cl -0.191345 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.487199 2 Al 0.487212 3 Cl -0.156556 4 Cl -0.156542 5 Br -0.139304 6 Br -0.139333 7 Cl -0.191332 8 Cl -0.191345 APT charges: 1 1 Al 1.874239 2 Al 1.874244 3 Cl -0.587701 4 Cl -0.587694 5 Br -0.512377 6 Br -0.512387 7 Cl -0.774162 8 Cl -0.774162 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.874239 2 Al 1.874244 3 Cl -0.587701 4 Cl -0.587694 5 Br -0.512377 6 Br -0.512387 7 Cl -0.774162 8 Cl -0.774162 Electronic spatial extent (au): = 1744.3077 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= 0.0000 Z= 0.0001 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -111.7819 YY= -114.4352 ZZ= -103.0961 XY= 1.7915 XZ= 0.0027 YZ= -0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.0109 YY= -4.6641 ZZ= 6.6750 XY= 1.7915 XZ= 0.0027 YZ= -0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0053 YYY= -0.0037 ZZZ= 0.0004 XYY= 0.0016 XXY= 0.0006 XXZ= 0.0001 XZZ= 0.0009 YZZ= -0.0007 YYZ= 0.0000 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3065.6521 YYYY= -1427.2444 ZZZZ= -515.2025 XXXY= 187.3877 XXXZ= -0.0058 YYYX= 227.1491 YYYZ= 0.0020 ZZZX= -0.0032 ZZZY= -0.0013 XXYY= -750.7729 XXZZ= -569.2843 YYZZ= -311.8946 XXYZ= -0.0090 YYXZ= -0.0025 ZZXY= 48.2520 N-N= 3.328206621121D+02 E-N=-1.992167182511D+03 KE= 5.147583548013D+02 Orbital energies and kinetic energies (alpha): 1 2 1 O -56.172935 79.223032 2 O -56.172919 79.224973 3 O -4.262614 10.836736 4 O -4.262606 10.838007 5 O -2.816401 9.814102 6 O -2.816391 9.815152 7 O -2.815796 9.805090 8 O -2.815783 9.804718 9 O -2.813999 9.802127 10 O -2.813989 9.803200 11 O -0.910750 0.545686 12 O -0.884753 0.574250 13 O -0.838258 0.585712 14 O -0.836323 0.587799 15 O -0.787832 0.495745 16 O -0.786860 0.497112 17 O -0.515920 0.961741 18 O -0.502870 0.904618 19 O -0.467885 0.878200 20 O -0.435692 0.814884 21 O -0.432866 0.948911 22 O -0.414184 0.942899 23 O -0.408714 0.959335 24 O -0.403959 0.864409 25 O -0.394907 0.873888 26 O -0.378645 0.884622 27 O -0.361782 0.830949 28 O -0.358427 0.816832 29 O -0.355111 0.841945 30 O -0.353771 0.879674 31 O -0.332305 0.657583 32 O -0.327440 0.683311 33 O -0.327400 0.680763 34 O -0.325336 0.701171 35 V -0.077378 1.321523 36 V -0.053910 1.721939 37 V -0.036803 1.011292 38 V 0.012419 0.906402 39 V 0.017738 0.974275 40 V 0.020715 1.084967 41 V 0.031524 0.806908 42 V 0.052804 0.914225 43 V 0.087638 0.862998 44 V 0.130673 1.253401 45 V 0.132542 1.054107 46 V 0.145973 1.035700 47 V 0.160490 1.385462 48 V 0.178060 1.282687 49 V 0.190721 1.303241 50 V 0.196504 0.667228 51 V 0.330401 1.202411 52 V 0.372971 1.238728 53 V 0.376271 1.066164 54 V 0.376664 1.073256 55 V 0.380587 1.320091 56 V 0.469401 1.226406 57 V 0.474590 1.355895 58 V 0.478699 1.377686 59 V 0.486328 1.397237 60 V 0.493735 1.408449 61 V 0.533341 1.218968 62 V 0.535525 1.239221 63 V 0.556125 1.253388 64 V 0.577377 1.254917 65 V 0.606887 1.558383 66 V 0.608253 1.506644 67 V 0.686758 1.609960 68 V 0.693782 1.675467 69 V 0.696836 1.656423 70 V 0.727523 1.763199 71 V 0.736571 1.710495 72 V 0.741218 1.768029 73 V 0.780630 1.721987 74 V 0.796599 1.792768 75 V 0.796884 1.763149 76 V 0.831300 1.756543 77 V 0.838795 1.744258 78 V 0.927522 1.843280 79 V 8.424359 3.005996 80 V 8.438931 3.011556 81 V 8.558533 3.084806 82 V 11.117652 3.735999 83 V 19.123613 4.357789 84 V 19.366836 4.378118 Total kinetic energy from orbitals= 5.147583548013D+02 Exact polarizability: 115.626 7.420 103.208 -0.004 0.001 66.935 Approx polarizability: 136.423 19.188 141.223 -0.010 0.002 89.571 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: TRANS FREQ and OPT Storage needed: 21588 in NPA, 28558 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Cor( 1S) 2.00000 -55.53483 2 Al 1 S Cor( 2S) 1.99951 -4.86925 3 Al 1 S Val( 3S) 0.66190 -0.23567 4 Al 1 S Ryd( 4S) 0.00161 0.22316 5 Al 1 px Cor( 2p) 1.99993 -2.81269 6 Al 1 px Val( 3p) 0.33803 -0.01305 7 Al 1 px Ryd( 4p) 0.00791 0.22597 8 Al 1 py Cor( 2p) 1.99995 -2.81039 9 Al 1 py Val( 3p) 0.34241 0.03689 10 Al 1 py Ryd( 4p) 0.00971 0.24727 11 Al 1 pz Cor( 2p) 1.99992 -2.81455 12 Al 1 pz Val( 3p) 0.30372 -0.05726 13 Al 1 pz Ryd( 4p) 0.00366 0.16770 14 Al 1 dxy Ryd( 3d) 0.01569 0.52161 15 Al 1 dxz Ryd( 3d) 0.00942 0.62650 16 Al 1 dyz Ryd( 3d) 0.00913 0.44074 17 Al 1 dx2y2 Ryd( 3d) 0.01461 0.56318 18 Al 1 dz2 Ryd( 3d) 0.00570 0.49783 19 Al 2 S Cor( 1S) 2.00000 -55.53483 20 Al 2 S Cor( 2S) 1.99951 -4.86926 21 Al 2 S Val( 3S) 0.66190 -0.23568 22 Al 2 S Ryd( 4S) 0.00161 0.22315 23 Al 2 px Cor( 2p) 1.99993 -2.81269 24 Al 2 px Val( 3p) 0.33803 -0.01305 25 Al 2 px Ryd( 4p) 0.00791 0.22597 26 Al 2 py Cor( 2p) 1.99995 -2.81040 27 Al 2 py Val( 3p) 0.34241 0.03689 28 Al 2 py Ryd( 4p) 0.00971 0.24726 29 Al 2 pz Cor( 2p) 1.99992 -2.81455 30 Al 2 pz Val( 3p) 0.30372 -0.05727 31 Al 2 pz Ryd( 4p) 0.00366 0.16769 32 Al 2 dxy Ryd( 3d) 0.01569 0.52162 33 Al 2 dxz Ryd( 3d) 0.00942 0.62649 34 Al 2 dyz Ryd( 3d) 0.00913 0.44074 35 Al 2 dx2y2 Ryd( 3d) 0.01461 0.56317 36 Al 2 dz2 Ryd( 3d) 0.00570 0.49783 37 Cl 3 S Val( 3S) 1.88782 -0.75881 38 Cl 3 S Ryd( 4S) 0.00032 8.15767 39 Cl 3 px Val( 3p) 1.92226 -0.34184 40 Cl 3 px Ryd( 4p) 0.00017 0.80246 41 Cl 3 py Val( 3p) 1.73902 -0.37248 42 Cl 3 py Ryd( 4p) 0.00070 0.93481 43 Cl 3 pz Val( 3p) 1.91707 -0.34334 44 Cl 3 pz Ryd( 4p) 0.00023 0.73410 45 Cl 4 S Val( 3S) 1.88782 -0.75882 46 Cl 4 S Ryd( 4S) 0.00032 8.15763 47 Cl 4 px Val( 3p) 1.92226 -0.34184 48 Cl 4 px Ryd( 4p) 0.00017 0.80246 49 Cl 4 py Val( 3p) 1.73902 -0.37249 50 Cl 4 py Ryd( 4p) 0.00070 0.93480 51 Cl 4 pz Val( 3p) 1.91706 -0.34335 52 Cl 4 pz Ryd( 4p) 0.00023 0.73410 53 Br 5 S Val( 4S) 1.88897 -0.71649 54 Br 5 S Ryd( 5S) 0.00009 18.91623 55 Br 5 px Val( 4p) 1.75331 -0.32920 56 Br 5 px Ryd( 5p) 0.00074 0.59756 57 Br 5 py Val( 4p) 1.81858 -0.32460 58 Br 5 py Ryd( 5p) 0.00063 0.58027 59 Br 5 pz Val( 4p) 1.91523 -0.31746 60 Br 5 pz Ryd( 5p) 0.00038 0.54619 61 Br 6 S Val( 4S) 1.88898 -0.71648 62 Br 6 S Ryd( 5S) 0.00009 18.91623 63 Br 6 px Val( 4p) 1.75333 -0.32919 64 Br 6 px Ryd( 5p) 0.00074 0.59757 65 Br 6 py Val( 4p) 1.81857 -0.32460 66 Br 6 py Ryd( 5p) 0.00063 0.58028 67 Br 6 pz Val( 4p) 1.91524 -0.31746 68 Br 6 pz Ryd( 5p) 0.00038 0.54619 69 Cl 7 S Val( 3S) 1.86826 -0.81040 70 Cl 7 S Ryd( 4S) 0.00086 8.85331 71 Cl 7 px Val( 3p) 1.78824 -0.41293 72 Cl 7 px Ryd( 4p) 0.00016 0.83988 73 Cl 7 py Val( 3p) 1.92468 -0.39678 74 Cl 7 py Ryd( 4p) 0.00015 0.76052 75 Cl 7 pz Val( 3p) 1.84911 -0.41651 76 Cl 7 pz Ryd( 4p) 0.00018 1.02767 77 Cl 8 S Val( 3S) 1.86827 -0.81040 78 Cl 8 S Ryd( 4S) 0.00086 8.85322 79 Cl 8 px Val( 3p) 1.78825 -0.41293 80 Cl 8 px Ryd( 4p) 0.00016 0.83988 81 Cl 8 py Val( 3p) 1.92468 -0.39678 82 Cl 8 py Ryd( 4p) 0.00015 0.76052 83 Cl 8 pz Val( 3p) 1.84911 -0.41650 84 Cl 8 pz Ryd( 4p) 0.00018 1.02767 [ 96 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.27719 9.99931 1.64606 0.07744 11.72281 Al 2 1.27720 9.99931 1.64605 0.07744 11.72280 Cl 3 -0.46759 10.00000 7.46617 0.00142 17.46759 Cl 4 -0.46758 10.00000 7.46617 0.00142 17.46758 Br 5 -0.37795 28.00000 7.37610 0.00185 35.37795 Br 6 -0.37796 28.00000 7.37611 0.00185 35.37796 Cl 7 -0.43165 10.00000 7.43030 0.00136 17.43165 Cl 8 -0.43166 10.00000 7.43030 0.00136 17.43166 ======================================================================= * Total * 0.00000 115.99862 47.83726 0.16412 164.00000 Natural Population -------------------------------------------------------- Effective Core 96.00000 Core 19.99862 ( 99.9931% of 20) Valence 47.83726 ( 99.6610% of 48) Natural Minimal Basis 163.83588 ( 99.8999% of 164) Natural Rydberg Basis 0.16412 ( 0.1001% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.66)3p( 0.98)3d( 0.05)4p( 0.02) Al 2 [core]3S( 0.66)3p( 0.98)3d( 0.05)4p( 0.02) Cl 3 [core]3S( 1.89)3p( 5.58) Cl 4 [core]3S( 1.89)3p( 5.58) Br 5 [core]4S( 1.89)4p( 5.49) Br 6 [core]4S( 1.89)4p( 5.49) Cl 7 [core]3S( 1.87)3p( 5.56) Cl 8 [core]3S( 1.87)3p( 5.56) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 162.87248 1.12752 10 8 0 16 0 4 0.04 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 96.00000 Core 19.99861 ( 99.993% of 20) Valence Lewis 46.87387 ( 97.654% of 48) ================== ============================ Total Lewis 162.87248 ( 99.312% of 164) ----------------------------------------------------- Valence non-Lewis 0.93607 ( 0.571% of 164) Rydberg non-Lewis 0.19145 ( 0.117% of 164) ================== ============================ Total non-Lewis 1.12752 ( 0.688% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97275) BD ( 1)Al 1 -Cl 3 ( 17.38%) 0.4169*Al 1 s( 30.05%)p 2.22( 66.85%)d 0.10( 3.10%) 0.0000 0.0001 -0.5480 0.0136 0.0000 0.1357 0.0019 0.0000 -0.8040 -0.0608 0.0000 0.0000 0.0000 0.0271 0.0000 0.0000 0.1571 0.0750 ( 82.62%) 0.9090*Cl 3 s( 27.46%)p 2.64( 72.54%) -0.5239 -0.0084 -0.1011 -0.0004 0.8455 0.0190 0.0001 0.0000 2. (1.96561) BD ( 1)Al 1 -Br 6 ( 21.47%) 0.4634*Al 1 s( 30.53%)p 2.19( 66.73%)d 0.09( 2.75%) 0.0000 -0.0001 0.5523 -0.0161 -0.0001 -0.6561 -0.0610 0.0000 -0.4800 -0.0511 0.0000 0.0000 0.0000 0.1486 0.0000 0.0000 0.0263 -0.0685 ( 78.53%) 0.8862*Br 6 s( 21.30%)p 3.70( 78.70%) 0.4615 -0.0034 0.6963 0.0194 0.5491 0.0177 -0.0001 0.0000 3. (1.96560) BD ( 1)Al 1 -Cl 7 ( 11.81%) 0.3436*Al 1 s( 19.67%)p 3.93( 77.24%)d 0.16( 3.09%) 0.0000 0.0010 -0.4428 -0.0259 0.0002 -0.5028 -0.0189 -0.0001 0.2017 0.0039 -0.0002 -0.6906 -0.0395 0.0579 -0.1360 0.0551 -0.0620 -0.0462 ( 88.19%) 0.9391*Cl 7 s( 23.13%)p 3.32( 76.87%) -0.4809 -0.0073 0.6584 -0.0005 -0.2577 0.0000 0.5184 0.0012 4. (1.96561) BD ( 1)Al 1 -Cl 8 ( 11.81%) 0.3437*Al 1 s( 19.68%)p 3.92( 77.23%)d 0.16( 3.09%) 0.0000 -0.0010 0.4429 0.0259 -0.0002 0.5028 0.0189 0.0001 -0.2017 -0.0039 -0.0002 -0.6905 -0.0395 -0.0579 -0.1360 0.0551 0.0620 0.0462 ( 88.19%) 0.9391*Cl 8 s( 23.13%)p 3.32( 76.87%) 0.4809 0.0073 -0.6585 0.0005 0.2577 0.0000 0.5183 0.0012 5. (1.97275) BD ( 1)Al 2 -Cl 4 ( 17.38%) 0.4169*Al 2 s( 30.05%)p 2.22( 66.85%)d 0.10( 3.10%) 0.0000 -0.0001 0.5480 -0.0136 0.0000 0.1357 0.0019 0.0000 -0.8040 -0.0608 0.0000 0.0000 0.0000 -0.0271 0.0000 0.0000 -0.1571 -0.0750 ( 82.62%) 0.9090*Cl 4 s( 27.46%)p 2.64( 72.54%) 0.5239 0.0084 -0.1012 -0.0004 0.8455 0.0190 0.0001 0.0000 6. (1.96561) BD ( 1)Al 2 -Br 5 ( 21.47%) 0.4634*Al 2 s( 30.53%)p 2.19( 66.72%)d 0.09( 2.75%) 0.0000 0.0001 -0.5523 0.0161 -0.0001 -0.6561 -0.0610 0.0000 -0.4800 -0.0511 0.0000 0.0000 0.0000 -0.1486 0.0000 0.0000 -0.0263 0.0685 ( 78.53%) 0.8862*Br 5 s( 21.30%)p 3.70( 78.70%) -0.4615 0.0034 0.6963 0.0194 0.5491 0.0177 -0.0001 0.0000 7. (1.96561) BD ( 1)Al 2 -Cl 7 ( 11.81%) 0.3437*Al 2 s( 19.68%)p 3.92( 77.23%)d 0.16( 3.09%) 0.0000 0.0010 -0.4429 -0.0259 -0.0002 0.5028 0.0189 0.0001 -0.2017 -0.0039 -0.0002 -0.6905 -0.0395 0.0579 0.1360 -0.0551 -0.0620 -0.0462 ( 88.19%) 0.9391*Cl 7 s( 23.13%)p 3.32( 76.87%) -0.4809 -0.0073 -0.6585 0.0005 0.2577 0.0000 0.5183 0.0012 8. (1.96560) BD ( 1)Al 2 -Cl 8 ( 11.81%) 0.3436*Al 2 s( 19.67%)p 3.93( 77.24%)d 0.16( 3.09%) 0.0000 -0.0010 0.4428 0.0259 0.0002 -0.5028 -0.0189 -0.0001 0.2017 0.0039 -0.0002 -0.6906 -0.0395 -0.0579 0.1360 -0.0551 0.0620 0.0462 ( 88.19%) 0.9391*Cl 8 s( 23.13%)p 3.32( 76.87%) 0.4808 0.0073 0.6585 -0.0005 -0.2577 0.0000 0.5184 0.0012 9. (2.00000) CR ( 1)Al 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99951) CR ( 2)Al 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0010 0.0000 0.0000 0.0009 0.0000 0.0000 -0.0004 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0001 11. (1.99993) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 1.0000 0.0002 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99995) CR ( 4)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 0.0001 0.0000 -1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99991) CR ( 5)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 14. (2.00000) CR ( 1)Al 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99951) CR ( 2)Al 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0010 0.0000 0.0000 -0.0009 0.0000 0.0000 0.0004 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0001 0.0001 16. (1.99993) CR ( 3)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0003 0.0000 -1.0000 -0.0002 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99995) CR ( 4)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0001 0.0000 0.0000 -0.0001 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99991) CR ( 5)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 19. (1.97982) LP ( 1)Cl 3 s( 72.53%)p 0.38( 27.47%) 0.8516 -0.0046 -0.0458 -0.0001 0.5221 0.0034 0.0001 0.0000 20. (1.92513) LP ( 2)Cl 3 s( 0.02%)p99.99( 99.98%) 0.0141 -0.0006 -0.9938 0.0068 -0.1102 0.0009 0.0005 0.0000 21. (1.91721) LP ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0005 0.0000 -0.0001 0.0000 1.0000 -0.0087 22. (1.97982) LP ( 1)Cl 4 s( 72.53%)p 0.38( 27.47%) 0.8516 -0.0046 0.0458 0.0001 -0.5221 -0.0034 -0.0001 0.0000 23. (1.92512) LP ( 2)Cl 4 s( 0.02%)p99.99( 99.98%) 0.0141 -0.0006 0.9938 -0.0068 0.1102 -0.0009 -0.0005 0.0000 24. (1.91721) LP ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0005 0.0000 -0.0001 0.0000 1.0000 -0.0087 25. (1.97805) LP ( 1)Br 5 s( 78.65%)p 0.27( 21.35%) 0.8869 0.0016 0.3480 0.0021 0.3039 0.0018 0.0000 0.0000 26. (1.92340) LP ( 2)Br 5 s( 0.04%)p99.99( 99.96%) 0.0206 0.0000 0.6274 -0.0058 -0.7784 0.0071 -0.0005 0.0000 27. (1.91547) LP ( 3)Br 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0004 0.0000 -0.0003 0.0000 0.9999 -0.0112 28. (1.97805) LP ( 1)Br 6 s( 78.65%)p 0.27( 21.35%) 0.8869 0.0016 -0.3480 -0.0021 -0.3039 -0.0018 0.0000 0.0000 29. (1.92340) LP ( 2)Br 6 s( 0.04%)p99.99( 99.96%) 0.0205 0.0000 -0.6274 0.0058 0.7784 -0.0071 0.0005 0.0000 30. (1.91548) LP ( 3)Br 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0004 0.0000 -0.0003 0.0000 0.9999 -0.0112 31. (1.97892) LP ( 1)Cl 7 s( 53.76%)p 0.86( 46.24%) 0.7332 -0.0100 -0.0001 0.0000 0.0000 0.0000 0.6800 -0.0006 32. (1.94937) LP ( 2)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.3645 0.0004 0.9312 0.0009 0.0000 0.0000 33. (1.97892) LP ( 1)Cl 8 s( 53.76%)p 0.86( 46.24%) 0.7332 -0.0100 0.0001 0.0000 0.0000 0.0000 -0.6800 0.0006 34. (1.94937) LP ( 2)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.3645 0.0004 0.9312 0.0009 0.0000 0.0000 35. (0.02714) RY*( 1)Al 1 s( 0.62%)p46.20( 28.85%)d99.99( 70.53%) 0.0000 0.0000 0.0374 0.0696 0.0000 -0.2021 0.4894 0.0000 0.0060 0.0896 0.0000 0.0002 -0.0003 -0.7135 -0.0005 0.0003 0.3549 0.2651 36. (0.02345) RY*( 2)Al 1 s( 0.02%)p99.99( 37.06%)d99.99( 62.92%) 0.0000 0.0000 0.0122 -0.0020 0.0000 -0.0026 -0.1119 0.0000 0.1978 -0.5648 0.0000 0.0001 -0.0002 0.2661 -0.0006 0.0000 0.7379 0.1180 37. (0.02125) RY*( 3)Al 1 s( 0.00%)p 1.00( 18.96%)d 4.27( 81.04%) 0.0000 0.0000 0.0001 0.0001 0.0000 -0.0001 0.0002 0.0000 0.0001 -0.0003 0.0000 -0.2129 0.3799 -0.0003 0.8223 -0.3663 0.0007 0.0002 38. (0.00897) RY*( 4)Al 1 s( 0.00%)p 1.00( 0.24%)d99.99( 99.76%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0001 0.0000 -0.0083 -0.0488 0.0002 0.4233 0.9046 0.0002 0.0000 39. (0.00464) RY*( 5)Al 1 s( 1.46%)p38.30( 55.83%)d29.31( 42.72%) 0.0000 0.0000 0.0066 0.1206 0.0000 0.0090 0.3695 0.0000 0.0446 0.6478 0.0000 0.0000 0.0000 0.5541 0.0000 -0.0001 0.3184 0.1371 40. (0.00405) RY*( 6)Al 1 s( 12.95%)p 2.69( 34.85%)d 4.03( 52.19%) 0.0000 0.0000 0.0146 0.3596 0.0000 -0.0164 0.4159 0.0000 -0.0010 -0.4187 0.0000 0.0000 -0.0003 0.2527 0.0001 0.0000 -0.4310 0.5218 41. (0.00201) RY*( 7)Al 1 s( 3.39%)p10.63( 36.08%)d17.83( 60.52%) 0.0000 0.0000 -0.0219 0.1829 0.0000 0.0561 0.5478 0.0000 -0.0217 -0.2391 0.0000 -0.0001 -0.0046 0.0624 0.0016 -0.0010 0.0084 -0.7754 42. (0.00190) RY*( 8)Al 1 s( 0.00%)p 1.00( 85.10%)d 0.18( 14.90%) 0.0000 0.0000 -0.0001 0.0011 0.0000 0.0003 0.0029 0.0000 -0.0001 -0.0013 0.0000 0.0281 0.9221 0.0004 -0.3280 0.2035 0.0000 -0.0037 43. (0.00071) RY*( 9)Al 1 s( 81.62%)p 0.18( 14.98%)d 0.04( 3.40%) 0.0000 0.0000 -0.0124 0.9033 0.0000 -0.0331 -0.3660 0.0000 0.0139 0.1207 0.0000 0.0000 -0.0001 -0.1260 0.0000 0.0000 0.0963 -0.0942 44. (0.02714) RY*( 1)Al 2 s( 0.62%)p46.17( 28.85%)d99.99( 70.53%) 0.0000 0.0000 0.0374 0.0696 0.0000 0.2021 -0.4894 0.0000 -0.0060 -0.0897 0.0000 -0.0002 0.0003 -0.7135 -0.0005 0.0003 0.3549 0.2651 45. (0.02345) RY*( 2)Al 2 s( 0.02%)p99.99( 37.06%)d99.99( 62.92%) 0.0000 0.0000 0.0122 -0.0020 0.0000 0.0026 0.1118 0.0000 -0.1978 0.5648 0.0000 -0.0002 0.0003 0.2660 -0.0006 0.0000 0.7379 0.1180 46. (0.02125) RY*( 3)Al 2 s( 0.00%)p 1.00( 18.96%)d 4.27( 81.04%) 0.0000 0.0000 0.0001 0.0002 0.0000 0.0001 -0.0002 0.0000 -0.0001 0.0003 0.0000 0.2129 -0.3798 -0.0003 0.8223 -0.3663 0.0007 0.0003 47. (0.00897) RY*( 4)Al 2 s( 0.00%)p 1.00( 0.25%)d99.99( 99.75%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0000 0.0083 0.0488 0.0002 0.4233 0.9046 0.0002 0.0000 48. (0.00464) RY*( 5)Al 2 s( 1.46%)p38.26( 55.82%)d29.28( 42.72%) 0.0000 0.0000 0.0066 0.1206 0.0000 -0.0090 -0.3696 0.0000 -0.0447 -0.6477 0.0000 0.0000 0.0001 0.5541 0.0000 -0.0001 0.3184 0.1371 49. (0.00405) RY*( 6)Al 2 s( 12.96%)p 2.69( 34.87%)d 4.03( 52.17%) 0.0000 0.0000 0.0146 0.3597 0.0000 0.0164 -0.4160 0.0000 0.0010 0.4188 0.0000 0.0000 0.0003 0.2526 0.0001 0.0000 -0.4310 0.5216 50. (0.00201) RY*( 7)Al 2 s( 3.39%)p10.65( 36.07%)d17.87( 60.54%) 0.0000 0.0000 -0.0219 0.1827 0.0000 -0.0561 -0.5477 0.0000 0.0217 0.2390 0.0000 0.0001 0.0047 0.0624 0.0017 -0.0010 0.0085 -0.7755 51. (0.00190) RY*( 8)Al 2 s( 0.00%)p 1.00( 85.10%)d 0.18( 14.90%) 0.0000 0.0000 -0.0001 0.0012 0.0000 -0.0003 -0.0029 0.0000 0.0001 0.0013 0.0000 -0.0281 -0.9221 0.0004 -0.3280 0.2035 0.0000 -0.0038 52. (0.00071) RY*( 9)Al 2 s( 81.62%)p 0.18( 14.98%)d 0.04( 3.40%) 0.0000 0.0000 -0.0124 0.9033 0.0000 0.0331 0.3660 0.0000 -0.0139 -0.1207 0.0000 0.0000 0.0001 -0.1260 -0.0001 0.0000 0.0962 -0.0943 53. (0.00021) RY*( 1)Cl 3 s( 64.40%)p 0.55( 35.60%) 0.0038 0.8025 0.0000 -0.0654 -0.0030 0.5930 0.0000 0.0000 54. (0.00009) RY*( 2)Cl 3 s( 0.00%)p 1.00(100.00%) 55. (0.00008) RY*( 3)Cl 3 s( 0.46%)p99.99( 99.54%) 56. (0.00002) RY*( 4)Cl 3 s( 35.14%)p 1.85( 64.86%) 57. (0.00021) RY*( 1)Cl 4 s( 64.40%)p 0.55( 35.60%) 0.0038 0.8025 0.0000 0.0655 0.0030 -0.5930 0.0000 0.0000 58. (0.00009) RY*( 2)Cl 4 s( 0.00%)p 1.00(100.00%) 59. (0.00008) RY*( 3)Cl 4 s( 0.46%)p99.99( 99.54%) 60. (0.00002) RY*( 4)Cl 4 s( 35.14%)p 1.85( 64.86%) 61. (0.00014) RY*( 1)Br 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0004 0.0000 -0.0002 0.0112 0.9999 62. (0.00008) RY*( 2)Br 5 s( 56.49%)p 0.77( 43.51%) 63. (0.00006) RY*( 3)Br 5 s( 16.84%)p 4.94( 83.16%) 64. (0.00003) RY*( 4)Br 5 s( 26.68%)p 2.75( 73.32%) 65. (0.00014) RY*( 1)Br 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0004 0.0000 -0.0002 0.0112 0.9999 66. (0.00008) RY*( 2)Br 6 s( 56.49%)p 0.77( 43.51%) 67. (0.00006) RY*( 3)Br 6 s( 16.83%)p 4.94( 83.17%) 68. (0.00003) RY*( 4)Br 6 s( 26.69%)p 2.75( 73.31%) 69. (0.00057) RY*( 1)Cl 7 s( 69.82%)p 0.43( 30.18%) 0.0011 0.8356 0.0000 -0.0001 0.0000 0.0000 0.0116 0.5493 70. (0.00018) RY*( 2)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 -0.0001 0.0002 0.7539 -0.0010 0.6570 0.0000 0.0002 71. (0.00013) RY*( 3)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 -0.0006 -0.6570 -0.0002 0.7539 0.0000 -0.0003 72. (0.00002) RY*( 4)Cl 7 s( 30.16%)p 2.32( 69.84%) 73. (0.00057) RY*( 1)Cl 8 s( 69.82%)p 0.43( 30.18%) 0.0011 0.8356 0.0000 0.0001 0.0000 0.0000 -0.0116 -0.5493 74. (0.00018) RY*( 2)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0001 0.0002 0.7538 -0.0010 0.6571 0.0000 0.0003 75. (0.00013) RY*( 3)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0002 0.0006 0.6571 0.0002 -0.7538 0.0000 0.0004 76. (0.00002) RY*( 4)Cl 8 s( 30.16%)p 2.32( 69.84%) 77. (0.08714) BD*( 1)Al 1 -Cl 3 ( 82.62%) 0.9090*Al 1 s( 30.05%)p 2.22( 66.85%)d 0.10( 3.10%) 0.0000 0.0001 -0.5480 0.0136 0.0000 0.1357 0.0019 0.0000 -0.8040 -0.0608 0.0000 0.0000 0.0000 0.0271 0.0000 0.0000 0.1571 0.0750 ( 17.38%) -0.4169*Cl 3 s( 27.46%)p 2.64( 72.54%) -0.5239 -0.0084 -0.1011 -0.0004 0.8455 0.0190 0.0001 0.0000 78. (0.08003) BD*( 1)Al 1 -Br 6 ( 78.53%) 0.8862*Al 1 s( 30.53%)p 2.19( 66.73%)d 0.09( 2.75%) 0.0000 -0.0001 0.5523 -0.0161 -0.0001 -0.6561 -0.0610 0.0000 -0.4800 -0.0511 0.0000 0.0000 0.0000 0.1486 0.0000 0.0000 0.0263 -0.0685 ( 21.47%) -0.4634*Br 6 s( 21.30%)p 3.70( 78.70%) 0.4615 -0.0034 0.6963 0.0194 0.5491 0.0177 -0.0001 0.0000 79. (0.15045) BD*( 1)Al 1 -Cl 7 ( 88.19%) 0.9391*Al 1 s( 19.67%)p 3.93( 77.24%)d 0.16( 3.09%) 0.0000 0.0010 -0.4428 -0.0259 0.0002 -0.5028 -0.0189 -0.0001 0.2017 0.0039 -0.0002 -0.6906 -0.0395 0.0579 -0.1360 0.0551 -0.0620 -0.0462 ( 11.81%) -0.3436*Cl 7 s( 23.13%)p 3.32( 76.87%) -0.4809 -0.0073 0.6584 -0.0005 -0.2577 0.0000 0.5184 0.0012 80. (0.15040) BD*( 1)Al 1 -Cl 8 ( 88.19%) 0.9391*Al 1 s( 19.68%)p 3.92( 77.23%)d 0.16( 3.09%) 0.0000 -0.0010 0.4429 0.0259 -0.0002 0.5028 0.0189 0.0001 -0.2017 -0.0039 -0.0002 -0.6905 -0.0395 -0.0579 -0.1360 0.0551 0.0620 0.0462 ( 11.81%) -0.3437*Cl 8 s( 23.13%)p 3.32( 76.87%) 0.4809 0.0073 -0.6585 0.0005 0.2577 0.0000 0.5183 0.0012 81. (0.08714) BD*( 1)Al 2 -Cl 4 ( 82.62%) 0.9090*Al 2 s( 30.05%)p 2.22( 66.85%)d 0.10( 3.10%) 0.0000 -0.0001 0.5480 -0.0136 0.0000 0.1357 0.0019 0.0000 -0.8040 -0.0608 0.0000 0.0000 0.0000 -0.0271 0.0000 0.0000 -0.1571 -0.0750 ( 17.38%) -0.4169*Cl 4 s( 27.46%)p 2.64( 72.54%) 0.5239 0.0084 -0.1012 -0.0004 0.8455 0.0190 0.0001 0.0000 82. (0.08003) BD*( 1)Al 2 -Br 5 ( 78.53%) 0.8862*Al 2 s( 30.53%)p 2.19( 66.72%)d 0.09( 2.75%) 0.0000 0.0001 -0.5523 0.0161 -0.0001 -0.6561 -0.0610 0.0000 -0.4800 -0.0511 0.0000 0.0000 0.0000 -0.1486 0.0000 0.0000 -0.0263 0.0685 ( 21.47%) -0.4634*Br 5 s( 21.30%)p 3.70( 78.70%) -0.4615 0.0034 0.6963 0.0194 0.5491 0.0177 -0.0001 0.0000 83. (0.15041) BD*( 1)Al 2 -Cl 7 ( 88.19%) 0.9391*Al 2 s( 19.68%)p 3.92( 77.23%)d 0.16( 3.09%) 0.0000 0.0010 -0.4429 -0.0259 -0.0002 0.5028 0.0189 0.0001 -0.2017 -0.0039 -0.0002 -0.6905 -0.0395 0.0579 0.1360 -0.0551 -0.0620 -0.0462 ( 11.81%) -0.3437*Cl 7 s( 23.13%)p 3.32( 76.87%) -0.4809 -0.0073 -0.6585 0.0005 0.2577 0.0000 0.5183 0.0012 84. (0.15046) BD*( 1)Al 2 -Cl 8 ( 88.19%) 0.9391*Al 2 s( 19.67%)p 3.93( 77.24%)d 0.16( 3.09%) 0.0000 -0.0010 0.4428 0.0259 0.0002 -0.5028 -0.0189 -0.0001 0.2017 0.0039 -0.0002 -0.6906 -0.0395 -0.0579 0.1360 -0.0551 0.0620 0.0462 ( 11.81%) -0.3436*Cl 8 s( 23.13%)p 3.32( 76.87%) 0.4808 0.0073 0.6585 -0.0005 -0.2577 0.0000 0.5184 0.0012 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Al 1 -Cl 3 90.0 96.3 90.0 99.0 2.7 -- -- -- 2. BD ( 1)Al 1 -Br 6 90.0 218.9 90.0 216.5 2.4 -- -- -- 3. BD ( 1)Al 1 -Cl 7 45.9 338.6 37.5 338.5 8.3 126.3 158.6 7.8 4. BD ( 1)Al 1 -Cl 8 134.1 338.6 142.5 338.5 8.4 53.7 158.6 7.8 5. BD ( 1)Al 2 -Cl 4 90.0 276.3 90.0 279.0 2.7 -- -- -- 6. BD ( 1)Al 2 -Br 5 90.0 38.9 90.0 36.5 2.4 -- -- -- 7. BD ( 1)Al 2 -Cl 7 45.9 158.6 37.5 158.5 8.4 126.3 338.6 7.8 8. BD ( 1)Al 2 -Cl 8 134.1 158.6 142.5 158.5 8.3 53.7 338.6 7.8 19. LP ( 1)Cl 3 -- -- 90.0 95.0 -- -- -- -- 20. LP ( 2)Cl 3 -- -- 90.0 186.3 -- -- -- -- 21. LP ( 3)Cl 3 -- -- 0.0 0.0 -- -- -- -- 22. LP ( 1)Cl 4 -- -- 90.0 275.0 -- -- -- -- 23. LP ( 2)Cl 4 -- -- 90.0 6.3 -- -- -- -- 24. LP ( 3)Cl 4 -- -- 0.0 0.0 -- -- -- -- 26. LP ( 2)Br 5 -- -- 90.0 308.9 -- -- -- -- 27. LP ( 3)Br 5 -- -- 0.0 0.0 -- -- -- -- 29. LP ( 2)Br 6 -- -- 90.0 128.9 -- -- -- -- 30. LP ( 3)Br 6 -- -- 0.0 0.0 -- -- -- -- 31. LP ( 1)Cl 7 -- -- 0.0 0.0 -- -- -- -- 32. LP ( 2)Cl 7 -- -- 90.0 68.6 -- -- -- -- 33. LP ( 1)Cl 8 -- -- 180.0 0.0 -- -- -- -- 34. LP ( 2)Cl 8 -- -- 90.0 68.6 -- -- -- -- 79. BD*( 1)Al 1 -Cl 7 45.9 338.6 37.5 338.5 8.3 126.3 158.6 7.8 80. BD*( 1)Al 1 -Cl 8 134.1 338.6 142.5 338.5 8.4 53.7 158.6 7.8 83. BD*( 1)Al 2 -Cl 7 45.9 158.6 37.5 158.5 8.4 126.3 338.6 7.8 84. BD*( 1)Al 2 -Cl 8 134.1 158.6 142.5 158.5 8.3 53.7 338.6 7.8 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Cl 3 / 78. BD*( 1)Al 1 -Br 6 1.53 0.71 0.030 1. BD ( 1)Al 1 -Cl 3 / 79. BD*( 1)Al 1 -Cl 7 2.65 0.63 0.038 1. BD ( 1)Al 1 -Cl 3 / 80. BD*( 1)Al 1 -Cl 8 2.65 0.63 0.038 2. BD ( 1)Al 1 -Br 6 / 77. BD*( 1)Al 1 -Cl 3 2.30 0.67 0.036 2. BD ( 1)Al 1 -Br 6 / 79. BD*( 1)Al 1 -Cl 7 2.97 0.56 0.038 2. BD ( 1)Al 1 -Br 6 / 80. BD*( 1)Al 1 -Cl 8 2.97 0.56 0.038 3. BD ( 1)Al 1 -Cl 7 / 44. RY*( 1)Al 2 0.53 1.11 0.022 3. BD ( 1)Al 1 -Cl 7 / 49. RY*( 6)Al 2 0.57 0.91 0.021 3. BD ( 1)Al 1 -Cl 7 / 77. BD*( 1)Al 1 -Cl 3 1.70 0.71 0.031 3. BD ( 1)Al 1 -Cl 7 / 78. BD*( 1)Al 1 -Br 6 1.39 0.69 0.028 3. BD ( 1)Al 1 -Cl 7 / 80. BD*( 1)Al 1 -Cl 8 3.35 0.60 0.041 3. BD ( 1)Al 1 -Cl 7 / 81. BD*( 1)Al 2 -Cl 4 0.58 0.71 0.018 3. BD ( 1)Al 1 -Cl 7 / 82. BD*( 1)Al 2 -Br 5 0.65 0.69 0.019 3. BD ( 1)Al 1 -Cl 7 / 83. BD*( 1)Al 2 -Cl 7 0.68 0.60 0.019 3. BD ( 1)Al 1 -Cl 7 / 84. BD*( 1)Al 2 -Cl 8 2.32 0.60 0.034 4. BD ( 1)Al 1 -Cl 8 / 44. RY*( 1)Al 2 0.53 1.11 0.022 4. BD ( 1)Al 1 -Cl 8 / 49. RY*( 6)Al 2 0.57 0.91 0.021 4. BD ( 1)Al 1 -Cl 8 / 77. BD*( 1)Al 1 -Cl 3 1.70 0.71 0.031 4. BD ( 1)Al 1 -Cl 8 / 78. BD*( 1)Al 1 -Br 6 1.39 0.69 0.028 4. BD ( 1)Al 1 -Cl 8 / 79. BD*( 1)Al 1 -Cl 7 3.35 0.60 0.041 4. BD ( 1)Al 1 -Cl 8 / 81. BD*( 1)Al 2 -Cl 4 0.58 0.71 0.018 4. BD ( 1)Al 1 -Cl 8 / 82. BD*( 1)Al 2 -Br 5 0.65 0.69 0.019 4. BD ( 1)Al 1 -Cl 8 / 83. BD*( 1)Al 2 -Cl 7 2.32 0.60 0.034 4. BD ( 1)Al 1 -Cl 8 / 84. BD*( 1)Al 2 -Cl 8 0.68 0.60 0.019 5. BD ( 1)Al 2 -Cl 4 / 82. BD*( 1)Al 2 -Br 5 1.53 0.71 0.030 5. BD ( 1)Al 2 -Cl 4 / 83. BD*( 1)Al 2 -Cl 7 2.65 0.63 0.038 5. BD ( 1)Al 2 -Cl 4 / 84. BD*( 1)Al 2 -Cl 8 2.65 0.63 0.038 6. BD ( 1)Al 2 -Br 5 / 81. BD*( 1)Al 2 -Cl 4 2.30 0.67 0.036 6. BD ( 1)Al 2 -Br 5 / 83. BD*( 1)Al 2 -Cl 7 2.97 0.56 0.038 6. BD ( 1)Al 2 -Br 5 / 84. BD*( 1)Al 2 -Cl 8 2.97 0.56 0.038 7. BD ( 1)Al 2 -Cl 7 / 35. RY*( 1)Al 1 0.53 1.11 0.022 7. BD ( 1)Al 2 -Cl 7 / 40. RY*( 6)Al 1 0.57 0.91 0.021 7. BD ( 1)Al 2 -Cl 7 / 77. BD*( 1)Al 1 -Cl 3 0.58 0.71 0.018 7. BD ( 1)Al 2 -Cl 7 / 78. BD*( 1)Al 1 -Br 6 0.65 0.69 0.019 7. BD ( 1)Al 2 -Cl 7 / 79. BD*( 1)Al 1 -Cl 7 0.68 0.60 0.019 7. BD ( 1)Al 2 -Cl 7 / 80. BD*( 1)Al 1 -Cl 8 2.32 0.60 0.034 7. BD ( 1)Al 2 -Cl 7 / 81. BD*( 1)Al 2 -Cl 4 1.70 0.71 0.031 7. BD ( 1)Al 2 -Cl 7 / 82. BD*( 1)Al 2 -Br 5 1.39 0.69 0.028 7. BD ( 1)Al 2 -Cl 7 / 84. BD*( 1)Al 2 -Cl 8 3.35 0.60 0.041 8. BD ( 1)Al 2 -Cl 8 / 35. RY*( 1)Al 1 0.53 1.11 0.022 8. BD ( 1)Al 2 -Cl 8 / 40. RY*( 6)Al 1 0.57 0.91 0.021 8. BD ( 1)Al 2 -Cl 8 / 77. BD*( 1)Al 1 -Cl 3 0.58 0.71 0.018 8. BD ( 1)Al 2 -Cl 8 / 78. BD*( 1)Al 1 -Br 6 0.65 0.69 0.019 8. BD ( 1)Al 2 -Cl 8 / 79. BD*( 1)Al 1 -Cl 7 2.32 0.60 0.034 8. BD ( 1)Al 2 -Cl 8 / 80. BD*( 1)Al 1 -Cl 8 0.68 0.60 0.019 8. BD ( 1)Al 2 -Cl 8 / 81. BD*( 1)Al 2 -Cl 4 1.70 0.71 0.031 8. BD ( 1)Al 2 -Cl 8 / 82. BD*( 1)Al 2 -Br 5 1.39 0.69 0.028 8. BD ( 1)Al 2 -Cl 8 / 83. BD*( 1)Al 2 -Cl 7 3.35 0.60 0.041 10. CR ( 2)Al 1 / 83. BD*( 1)Al 2 -Cl 7 0.85 4.87 0.060 10. CR ( 2)Al 1 / 84. BD*( 1)Al 2 -Cl 8 0.85 4.87 0.060 15. CR ( 2)Al 2 / 79. BD*( 1)Al 1 -Cl 7 0.85 4.87 0.060 15. CR ( 2)Al 2 / 80. BD*( 1)Al 1 -Cl 8 0.85 4.87 0.060 19. LP ( 1)Cl 3 / 36. RY*( 2)Al 1 2.59 1.17 0.049 19. LP ( 1)Cl 3 / 40. RY*( 6)Al 1 0.58 0.95 0.021 19. LP ( 1)Cl 3 / 53. RY*( 1)Cl 3 0.82 7.53 0.070 19. LP ( 1)Cl 3 / 56. RY*( 4)Cl 3 0.60 2.84 0.037 19. LP ( 1)Cl 3 / 78. BD*( 1)Al 1 -Br 6 1.23 0.72 0.027 20. LP ( 2)Cl 3 / 35. RY*( 1)Al 1 4.24 0.85 0.054 20. LP ( 2)Cl 3 / 66. RY*( 2)Br 6 0.77 11.55 0.086 20. LP ( 2)Cl 3 / 67. RY*( 3)Br 6 0.61 4.68 0.049 20. LP ( 2)Cl 3 / 68. RY*( 4)Br 6 0.57 4.89 0.048 20. LP ( 2)Cl 3 / 78. BD*( 1)Al 1 -Br 6 7.31 0.43 0.050 20. LP ( 2)Cl 3 / 79. BD*( 1)Al 1 -Cl 7 3.81 0.34 0.033 20. LP ( 2)Cl 3 / 80. BD*( 1)Al 1 -Cl 8 3.82 0.34 0.033 21. LP ( 3)Cl 3 / 37. RY*( 3)Al 1 1.87 0.95 0.038 21. LP ( 3)Cl 3 / 38. RY*( 4)Al 1 1.71 0.75 0.033 21. LP ( 3)Cl 3 / 79. BD*( 1)Al 1 -Cl 7 6.88 0.35 0.044 21. LP ( 3)Cl 3 / 80. BD*( 1)Al 1 -Cl 8 6.87 0.35 0.044 22. LP ( 1)Cl 4 / 45. RY*( 2)Al 2 2.59 1.17 0.049 22. LP ( 1)Cl 4 / 49. RY*( 6)Al 2 0.58 0.95 0.021 22. LP ( 1)Cl 4 / 57. RY*( 1)Cl 4 0.82 7.53 0.070 22. LP ( 1)Cl 4 / 60. RY*( 4)Cl 4 0.60 2.84 0.037 22. LP ( 1)Cl 4 / 82. BD*( 1)Al 2 -Br 5 1.23 0.72 0.027 23. LP ( 2)Cl 4 / 44. RY*( 1)Al 2 4.24 0.85 0.054 23. LP ( 2)Cl 4 / 62. RY*( 2)Br 5 0.77 11.55 0.086 23. LP ( 2)Cl 4 / 63. RY*( 3)Br 5 0.61 4.68 0.049 23. LP ( 2)Cl 4 / 64. RY*( 4)Br 5 0.57 4.88 0.048 23. LP ( 2)Cl 4 / 82. BD*( 1)Al 2 -Br 5 7.31 0.43 0.050 23. LP ( 2)Cl 4 / 83. BD*( 1)Al 2 -Cl 7 3.82 0.34 0.033 23. LP ( 2)Cl 4 / 84. BD*( 1)Al 2 -Cl 8 3.81 0.34 0.033 24. LP ( 3)Cl 4 / 46. RY*( 3)Al 2 1.87 0.95 0.038 24. LP ( 3)Cl 4 / 47. RY*( 4)Al 2 1.71 0.75 0.033 24. LP ( 3)Cl 4 / 83. BD*( 1)Al 2 -Cl 7 6.87 0.35 0.044 24. LP ( 3)Cl 4 / 84. BD*( 1)Al 2 -Cl 8 6.88 0.35 0.044 25. LP ( 1)Br 5 / 44. RY*( 1)Al 2 1.91 1.14 0.042 25. LP ( 1)Br 5 / 45. RY*( 2)Al 2 1.49 1.17 0.037 25. LP ( 1)Br 5 / 48. RY*( 5)Al 2 0.88 0.94 0.026 25. LP ( 1)Br 5 / 62. RY*( 2)Br 5 1.20 11.84 0.107 25. LP ( 1)Br 5 / 63. RY*( 3)Br 5 1.03 4.97 0.064 25. LP ( 1)Br 5 / 64. RY*( 4)Br 5 1.08 5.17 0.067 25. LP ( 1)Br 5 / 81. BD*( 1)Al 2 -Cl 4 1.18 0.74 0.027 25. LP ( 1)Br 5 / 82. BD*( 1)Al 2 -Br 5 0.54 0.72 0.018 26. LP ( 2)Br 5 / 44. RY*( 1)Al 2 1.48 0.83 0.032 26. LP ( 2)Br 5 / 45. RY*( 2)Al 2 2.38 0.85 0.041 26. LP ( 2)Br 5 / 57. RY*( 1)Cl 4 0.88 7.21 0.072 26. LP ( 2)Br 5 / 60. RY*( 4)Cl 4 0.64 2.52 0.037 26. LP ( 2)Br 5 / 81. BD*( 1)Al 2 -Cl 4 7.35 0.43 0.050 26. LP ( 2)Br 5 / 83. BD*( 1)Al 2 -Cl 7 3.50 0.32 0.030 26. LP ( 2)Br 5 / 84. BD*( 1)Al 2 -Cl 8 3.49 0.32 0.030 27. LP ( 3)Br 5 / 46. RY*( 3)Al 2 1.46 0.93 0.033 27. LP ( 3)Br 5 / 47. RY*( 4)Al 2 1.72 0.72 0.032 27. LP ( 3)Br 5 / 83. BD*( 1)Al 2 -Cl 7 6.52 0.32 0.041 27. LP ( 3)Br 5 / 84. BD*( 1)Al 2 -Cl 8 6.53 0.32 0.041 28. LP ( 1)Br 6 / 35. RY*( 1)Al 1 1.91 1.14 0.042 28. LP ( 1)Br 6 / 36. RY*( 2)Al 1 1.49 1.17 0.037 28. LP ( 1)Br 6 / 39. RY*( 5)Al 1 0.88 0.94 0.026 28. LP ( 1)Br 6 / 66. RY*( 2)Br 6 1.20 11.84 0.107 28. LP ( 1)Br 6 / 67. RY*( 3)Br 6 1.03 4.97 0.064 28. LP ( 1)Br 6 / 68. RY*( 4)Br 6 1.08 5.18 0.067 28. LP ( 1)Br 6 / 77. BD*( 1)Al 1 -Cl 3 1.18 0.74 0.027 28. LP ( 1)Br 6 / 78. BD*( 1)Al 1 -Br 6 0.54 0.72 0.018 29. LP ( 2)Br 6 / 35. RY*( 1)Al 1 1.48 0.83 0.032 29. LP ( 2)Br 6 / 36. RY*( 2)Al 1 2.38 0.85 0.041 29. LP ( 2)Br 6 / 53. RY*( 1)Cl 3 0.88 7.21 0.072 29. LP ( 2)Br 6 / 56. RY*( 4)Cl 3 0.64 2.52 0.037 29. LP ( 2)Br 6 / 77. BD*( 1)Al 1 -Cl 3 7.35 0.43 0.050 29. LP ( 2)Br 6 / 79. BD*( 1)Al 1 -Cl 7 3.49 0.32 0.030 29. LP ( 2)Br 6 / 80. BD*( 1)Al 1 -Cl 8 3.50 0.32 0.030 30. LP ( 3)Br 6 / 37. RY*( 3)Al 1 1.46 0.93 0.033 30. LP ( 3)Br 6 / 38. RY*( 4)Al 1 1.72 0.72 0.032 30. LP ( 3)Br 6 / 79. BD*( 1)Al 1 -Cl 7 6.53 0.32 0.041 30. LP ( 3)Br 6 / 80. BD*( 1)Al 1 -Cl 8 6.52 0.32 0.041 31. LP ( 1)Cl 7 / 37. RY*( 3)Al 1 1.02 1.21 0.031 31. LP ( 1)Cl 7 / 46. RY*( 3)Al 2 1.02 1.21 0.031 31. LP ( 1)Cl 7 / 69. RY*( 1)Cl 7 0.78 8.53 0.073 32. LP ( 2)Cl 7 / 36. RY*( 2)Al 1 0.95 0.93 0.027 32. LP ( 2)Cl 7 / 45. RY*( 2)Al 2 0.95 0.93 0.027 32. LP ( 2)Cl 7 / 53. RY*( 1)Cl 3 0.56 7.29 0.058 32. LP ( 2)Cl 7 / 57. RY*( 1)Cl 4 0.56 7.29 0.058 32. LP ( 2)Cl 7 / 77. BD*( 1)Al 1 -Cl 3 3.57 0.51 0.038 32. LP ( 2)Cl 7 / 78. BD*( 1)Al 1 -Br 6 3.22 0.48 0.035 32. LP ( 2)Cl 7 / 81. BD*( 1)Al 2 -Cl 4 3.57 0.51 0.038 32. LP ( 2)Cl 7 / 82. BD*( 1)Al 2 -Br 5 3.23 0.48 0.035 33. LP ( 1)Cl 8 / 37. RY*( 3)Al 1 1.02 1.21 0.031 33. LP ( 1)Cl 8 / 46. RY*( 3)Al 2 1.02 1.21 0.031 33. LP ( 1)Cl 8 / 73. RY*( 1)Cl 8 0.78 8.53 0.073 34. LP ( 2)Cl 8 / 36. RY*( 2)Al 1 0.95 0.93 0.027 34. LP ( 2)Cl 8 / 45. RY*( 2)Al 2 0.95 0.93 0.027 34. LP ( 2)Cl 8 / 53. RY*( 1)Cl 3 0.56 7.29 0.058 34. LP ( 2)Cl 8 / 57. RY*( 1)Cl 4 0.56 7.29 0.058 34. LP ( 2)Cl 8 / 77. BD*( 1)Al 1 -Cl 3 3.57 0.51 0.038 34. LP ( 2)Cl 8 / 78. BD*( 1)Al 1 -Br 6 3.23 0.48 0.035 34. LP ( 2)Cl 8 / 81. BD*( 1)Al 2 -Cl 4 3.57 0.51 0.038 34. LP ( 2)Cl 8 / 82. BD*( 1)Al 2 -Br 5 3.22 0.48 0.035 79. BD*( 1)Al 1 -Cl 7 / 37. RY*( 3)Al 1 1.18 0.61 0.082 79. BD*( 1)Al 1 -Cl 7 / 69. RY*( 1)Cl 7 0.82 7.92 0.262 79. BD*( 1)Al 1 -Cl 7 / 77. BD*( 1)Al 1 -Cl 3 1.55 0.11 0.034 79. BD*( 1)Al 1 -Cl 7 / 78. BD*( 1)Al 1 -Br 6 2.61 0.08 0.039 80. BD*( 1)Al 1 -Cl 8 / 37. RY*( 3)Al 1 1.18 0.61 0.082 80. BD*( 1)Al 1 -Cl 8 / 73. RY*( 1)Cl 8 0.82 7.92 0.262 80. BD*( 1)Al 1 -Cl 8 / 77. BD*( 1)Al 1 -Cl 3 1.56 0.11 0.034 80. BD*( 1)Al 1 -Cl 8 / 78. BD*( 1)Al 1 -Br 6 2.62 0.08 0.039 83. BD*( 1)Al 2 -Cl 7 / 46. RY*( 3)Al 2 1.18 0.61 0.082 83. BD*( 1)Al 2 -Cl 7 / 69. RY*( 1)Cl 7 0.82 7.92 0.262 83. BD*( 1)Al 2 -Cl 7 / 81. BD*( 1)Al 2 -Cl 4 1.56 0.11 0.034 83. BD*( 1)Al 2 -Cl 7 / 82. BD*( 1)Al 2 -Br 5 2.62 0.08 0.039 84. BD*( 1)Al 2 -Cl 8 / 46. RY*( 3)Al 2 1.18 0.61 0.082 84. BD*( 1)Al 2 -Cl 8 / 73. RY*( 1)Cl 8 0.82 7.92 0.262 84. BD*( 1)Al 2 -Cl 8 / 81. BD*( 1)Al 2 -Cl 4 1.55 0.11 0.034 84. BD*( 1)Al 2 -Cl 8 / 82. BD*( 1)Al 2 -Br 5 2.61 0.08 0.039 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Cl 3 1.97275 -0.62666 79(g),80(g),78(g) 2. BD ( 1)Al 1 -Br 6 1.96561 -0.56102 79(g),80(g),77(g) 3. BD ( 1)Al 1 -Cl 7 1.96560 -0.60043 80(g),84(v),77(g),78(g) 83(g),82(v),81(v),49(v) 44(v) 4. BD ( 1)Al 1 -Cl 8 1.96561 -0.60050 79(g),83(v),77(g),78(g) 84(g),82(v),81(v),49(v) 44(v) 5. BD ( 1)Al 2 -Cl 4 1.97275 -0.62667 84(g),83(g),82(g) 6. BD ( 1)Al 2 -Br 5 1.96561 -0.56104 84(g),83(g),81(g) 7. BD ( 1)Al 2 -Cl 7 1.96561 -0.60049 84(g),80(v),81(g),82(g) 79(g),78(v),77(v),40(v) 35(v) 8. BD ( 1)Al 2 -Cl 8 1.96560 -0.60040 83(g),79(v),81(g),82(g) 80(g),78(v),77(v),40(v) 35(v) 9. CR ( 1)Al 1 2.00000 -55.53483 10. CR ( 2)Al 1 1.99951 -4.86965 84(v),83(v),79(g),80(g) 11. CR ( 3)Al 1 1.99993 -2.81270 12. CR ( 4)Al 1 1.99995 -2.81039 13. CR ( 5)Al 1 1.99991 -2.81452 14. CR ( 1)Al 2 2.00000 -55.53483 15. CR ( 2)Al 2 1.99951 -4.86966 79(v),80(v),84(g),83(g) 16. CR ( 3)Al 2 1.99993 -2.81271 17. CR ( 4)Al 2 1.99995 -2.81040 18. CR ( 5)Al 2 1.99991 -2.81453 19. LP ( 1)Cl 3 1.97982 -0.63674 36(v),78(v),53(g),56(g) 40(v) 20. LP ( 2)Cl 3 1.92513 -0.34177 78(v),35(v),80(v),79(v) 66(r),67(r),68(r) 21. LP ( 3)Cl 3 1.91721 -0.34346 79(v),80(v),37(v),38(v) 22. LP ( 1)Cl 4 1.97982 -0.63674 45(v),82(v),57(g),60(g) 49(v) 23. LP ( 2)Cl 4 1.92512 -0.34177 82(v),44(v),83(v),84(v) 62(r),63(r),64(r) 24. LP ( 3)Cl 4 1.91721 -0.34347 84(v),83(v),46(v),47(v) 25. LP ( 1)Br 5 1.97805 -0.63249 44(v),45(v),81(v),62(g) 64(g),63(g),48(v),82(g) 26. LP ( 2)Br 5 1.92340 -0.31565 81(v),83(v),84(v),45(v) 44(v),57(r),60(r) 27. LP ( 3)Br 5 1.91547 -0.31765 84(v),83(v),47(v),46(v) 28. LP ( 1)Br 6 1.97805 -0.63249 35(v),36(v),77(v),66(g) 68(g),67(g),39(v),78(g) 29. LP ( 2)Br 6 1.92340 -0.31565 77(v),80(v),79(v),36(v) 35(v),53(r),56(r) 30. LP ( 3)Br 6 1.91548 -0.31764 79(v),80(v),38(v),37(v) 31. LP ( 1)Cl 7 1.97892 -0.60402 37(v),46(v),69(g) 32. LP ( 2)Cl 7 1.94937 -0.39423 81(v),77(v),82(v),78(v) 45(v),36(v),57(r),53(r) 33. LP ( 1)Cl 8 1.97892 -0.60402 46(v),37(v),73(g) 34. LP ( 2)Cl 8 1.94937 -0.39423 77(v),81(v),78(v),82(v) 36(v),45(v),53(r),57(r) 35. RY*( 1)Al 1 0.02714 0.51018 36. RY*( 2)Al 1 0.02345 0.53746 37. RY*( 3)Al 1 0.02125 0.60845 38. RY*( 4)Al 1 0.00897 0.40628 39. RY*( 5)Al 1 0.00464 0.30775 40. RY*( 6)Al 1 0.00405 0.31427 41. RY*( 7)Al 1 0.00201 0.34192 42. RY*( 8)Al 1 0.00190 0.20151 43. RY*( 9)Al 1 0.00071 0.24294 44. RY*( 1)Al 2 0.02714 0.51016 45. RY*( 2)Al 2 0.02345 0.53746 46. RY*( 3)Al 2 0.02125 0.60845 47. RY*( 4)Al 2 0.00897 0.40628 48. RY*( 5)Al 2 0.00464 0.30776 49. RY*( 6)Al 2 0.00405 0.31421 50. RY*( 7)Al 2 0.00201 0.34197 51. RY*( 8)Al 2 0.00190 0.20149 52. RY*( 9)Al 2 0.00071 0.24293 53. RY*( 1)Cl 3 0.00021 6.89578 54. RY*( 2)Cl 3 0.00009 0.73422 55. RY*( 3)Cl 3 0.00008 0.79424 56. RY*( 4)Cl 3 0.00002 2.20652 57. RY*( 1)Cl 4 0.00021 6.89573 58. RY*( 2)Cl 4 0.00009 0.73422 59. RY*( 3)Cl 4 0.00008 0.79427 60. RY*( 4)Cl 4 0.00002 2.20649 61. RY*( 1)Br 5 0.00014 0.54638 62. RY*( 2)Br 5 0.00008 11.21117 63. RY*( 3)Br 5 0.00006 4.34059 64. RY*( 4)Br 5 0.00003 4.54217 65. RY*( 1)Br 6 0.00014 0.54638 66. RY*( 2)Br 6 0.00008 11.21030 67. RY*( 3)Br 6 0.00006 4.33894 68. RY*( 4)Br 6 0.00003 4.54470 69. RY*( 1)Cl 7 0.00057 7.92198 70. RY*( 2)Cl 7 0.00018 0.74671 71. RY*( 3)Cl 7 0.00013 0.85370 72. RY*( 4)Cl 7 0.00002 1.96297 73. RY*( 1)Cl 8 0.00057 7.92174 74. RY*( 2)Cl 8 0.00018 0.74671 75. RY*( 3)Cl 8 0.00013 0.85371 76. RY*( 4)Cl 8 0.00002 1.96311 77. BD*( 1)Al 1 -Cl 3 0.08714 0.11240 78. BD*( 1)Al 1 -Br 6 0.08003 0.08589 79. BD*( 1)Al 1 -Cl 7 0.15045 0.00207 84(v),83(g),80(g),78(g) 37(g),77(g),69(g) 80. BD*( 1)Al 1 -Cl 8 0.15040 0.00215 83(v),84(g),79(g),78(g) 37(g),77(g),73(g) 81. BD*( 1)Al 2 -Cl 4 0.08714 0.11240 82. BD*( 1)Al 2 -Br 5 0.08003 0.08590 83. BD*( 1)Al 2 -Cl 7 0.15041 0.00214 80(v),79(g),84(g),82(g) 46(g),81(g),69(g) 84. BD*( 1)Al 2 -Cl 8 0.15046 0.00205 79(v),80(g),83(g),82(g) 46(g),81(g),73(g) ------------------------------- Total Lewis 162.87248 ( 99.3125%) Valence non-Lewis 0.93607 ( 0.5708%) Rydberg non-Lewis 0.19145 ( 0.1167%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 593 LenP2D= 2204. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.1045 -0.8260 -0.0007 0.0005 0.0011 1.9972 Low frequencies --- 18.8120 47.6569 71.2524 Diagonal vibrational polarizability: 117.8082621 57.0351452 46.4085753 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- 18.8120 47.6569 71.2523 Red. masses -- 43.8484 46.8914 52.5742 Frc consts -- 0.0091 0.0627 0.1573 IR Inten -- 0.2816 0.0077 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.07 -0.11 0.00 0.00 0.00 0.16 -0.19 -0.15 0.00 2 13 0.07 -0.11 0.00 0.00 0.00 0.16 0.19 0.15 0.00 3 17 0.47 -0.07 0.00 0.00 0.00 0.55 -0.44 -0.17 0.00 4 17 0.47 -0.07 0.00 0.00 0.00 0.55 0.44 0.17 0.00 5 35 -0.22 0.24 0.00 0.00 0.00 -0.37 0.44 -0.13 0.00 6 35 -0.22 0.24 0.00 0.00 0.00 -0.37 -0.44 0.13 0.00 7 17 -0.04 -0.38 0.00 0.00 0.00 0.17 0.00 0.00 -0.08 8 17 -0.04 -0.38 0.00 0.00 0.00 0.17 0.00 0.00 0.08 4 5 6 A A A Frequencies -- 101.5316 107.1347 113.6248 Red. masses -- 39.1402 36.4876 34.8131 Frc consts -- 0.2377 0.2467 0.2648 IR Inten -- 0.0000 0.0000 9.0124 Atom AN X Y Z X Y Z X Y Z 1 13 -0.05 -0.29 0.00 0.00 0.00 -0.12 0.00 0.00 -0.32 2 13 0.05 0.29 0.00 0.00 0.00 0.12 0.00 0.00 -0.32 3 17 0.55 -0.23 0.00 0.00 0.00 -0.22 0.00 0.00 0.41 4 17 -0.55 0.23 0.00 0.00 0.00 0.22 0.00 0.00 0.41 5 35 0.21 0.14 0.00 0.00 0.00 -0.14 0.00 0.00 0.13 6 35 -0.21 -0.14 0.00 0.00 0.00 0.14 0.00 0.00 0.13 7 17 0.00 0.00 0.04 -0.32 -0.56 0.00 0.00 0.00 -0.46 8 17 0.00 0.00 -0.04 0.32 0.56 0.00 0.00 0.00 -0.46 7 8 9 A A A Frequencies -- 118.5685 153.8440 158.0077 Red. masses -- 37.5942 30.8542 39.2915 Frc consts -- 0.3114 0.4303 0.5780 IR Inten -- 14.2439 0.0000 10.0825 Atom AN X Y Z X Y Z X Y Z 1 13 -0.25 0.18 0.00 0.00 0.00 0.55 0.03 0.18 0.00 2 13 -0.25 0.18 0.00 0.00 0.00 -0.55 0.03 0.18 0.00 3 17 0.42 0.27 0.00 0.00 0.00 -0.27 -0.24 0.17 0.00 4 17 0.42 0.27 0.00 0.00 0.00 0.27 -0.24 0.17 0.00 5 35 0.04 -0.21 0.00 0.00 0.00 0.09 0.22 0.08 0.00 6 35 0.04 -0.21 0.00 0.00 0.00 -0.09 0.22 0.08 0.00 7 17 -0.32 0.07 0.00 0.29 -0.19 0.00 -0.27 -0.50 0.00 8 17 -0.32 0.07 0.00 -0.29 0.19 0.00 -0.27 -0.50 0.00 10 11 12 A A A Frequencies -- 188.1793 236.2024 270.7198 Red. masses -- 36.5062 31.5093 37.6008 Frc consts -- 0.7617 1.0358 1.6236 IR Inten -- 0.0000 0.0000 47.0429 Atom AN X Y Z X Y Z X Y Z 1 13 -0.32 0.29 0.00 0.00 0.00 0.47 0.08 -0.20 0.00 2 13 0.32 -0.29 0.00 0.00 0.00 -0.47 0.08 -0.20 0.00 3 17 0.08 0.43 0.00 0.00 0.00 0.05 0.07 -0.37 0.00 4 17 -0.08 -0.43 0.00 0.00 0.00 -0.05 0.07 -0.37 0.00 5 35 0.13 0.19 0.00 0.00 0.00 -0.02 0.15 0.13 0.00 6 35 -0.13 -0.19 0.00 0.00 0.00 0.02 0.15 0.13 0.00 7 17 0.00 0.00 -0.28 -0.49 0.20 0.00 -0.46 0.24 0.00 8 17 0.00 0.00 0.28 0.49 -0.20 0.00 -0.46 0.24 0.00 13 14 15 A A A Frequencies -- 295.5623 387.8678 414.8526 Red. masses -- 36.5470 29.3010 30.4890 Frc consts -- 1.8810 2.5972 3.0916 IR Inten -- 0.0000 153.9113 463.0597 Atom AN X Y Z X Y Z X Y Z 1 13 0.06 0.10 0.00 0.00 0.00 0.60 0.63 -0.04 0.00 2 13 -0.06 -0.10 0.00 0.00 0.00 0.60 0.63 -0.04 0.00 3 17 -0.05 0.24 0.00 0.00 0.00 -0.05 -0.04 0.19 0.00 4 17 0.05 -0.24 0.00 0.00 0.00 -0.05 -0.04 0.19 0.00 5 35 0.11 0.09 0.00 0.00 0.00 -0.02 -0.12 -0.09 0.00 6 35 -0.11 -0.09 0.00 0.00 0.00 -0.02 -0.12 -0.09 0.00 7 17 0.00 0.00 0.64 0.00 0.00 -0.38 -0.18 0.05 0.00 8 17 0.00 0.00 -0.64 0.00 0.00 -0.38 -0.18 0.05 0.00 16 17 18 A A A Frequencies -- 455.2593 571.7920 579.3244 Red. masses -- 29.7632 29.3838 29.3187 Frc consts -- 3.6345 5.6602 5.7975 IR Inten -- 0.0000 0.0004 319.4107 Atom AN X Y Z X Y Z X Y Z 1 13 0.66 0.00 0.00 0.06 0.61 0.00 0.12 0.61 0.00 2 13 -0.66 0.00 0.00 -0.06 -0.61 0.00 0.12 0.61 0.00 3 17 -0.04 0.12 0.00 0.04 -0.35 0.00 0.03 -0.33 0.00 4 17 0.04 -0.12 0.00 -0.04 0.35 0.00 0.03 -0.33 0.00 5 35 0.11 0.08 0.00 0.05 0.04 0.00 -0.05 -0.05 0.00 6 35 -0.11 -0.08 0.00 -0.05 -0.04 0.00 -0.05 -0.05 0.00 7 17 0.00 0.00 -0.17 0.00 0.00 0.02 0.00 -0.03 0.00 8 17 0.00 0.00 0.17 0.00 0.00 -0.02 0.00 -0.03 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 13 and mass 26.98154 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 35 and mass 78.91834 Atom 6 has atomic number 35 and mass 78.91834 Atom 7 has atomic number 17 and mass 34.96885 Atom 8 has atomic number 17 and mass 34.96885 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2921.176978136.197989743.96473 X 0.99968 -0.02528 0.00000 Y 0.02528 0.99968 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02965 0.01065 0.00889 Rotational constants (GHZ): 0.61781 0.22182 0.18522 Zero-point vibrational energy 25661.0 (Joules/Mol) 6.13314 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 27.07 68.57 102.52 146.08 154.14 (Kelvin) 163.48 170.59 221.35 227.34 270.75 339.84 389.50 425.25 558.05 596.88 655.02 822.68 833.52 Zero-point correction= 0.009774 (Hartree/Particle) Thermal correction to Energy= 0.022460 Thermal correction to Enthalpy= 0.023404 Thermal correction to Gibbs Free Energy= -0.034621 Sum of electronic and zero-point Energies= -571.428152 Sum of electronic and thermal Energies= -571.415466 Sum of electronic and thermal Enthalpies= -571.414522 Sum of electronic and thermal Free Energies= -571.472548 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.094 36.951 122.125 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 33.804 Vibrational 12.316 30.990 44.855 Vibration 1 0.593 1.986 6.756 Vibration 2 0.595 1.978 4.912 Vibration 3 0.598 1.968 4.118 Vibration 4 0.604 1.948 3.425 Vibration 5 0.606 1.944 3.320 Vibration 6 0.607 1.938 3.206 Vibration 7 0.609 1.934 3.124 Vibration 8 0.619 1.898 2.624 Vibration 9 0.621 1.894 2.574 Vibration 10 0.633 1.856 2.246 Vibration 11 0.655 1.785 1.831 Vibration 12 0.674 1.727 1.592 Vibration 13 0.690 1.682 1.442 Vibration 14 0.756 1.496 1.008 Vibration 15 0.778 1.438 0.910 Vibration 16 0.814 1.349 0.780 Vibration 17 0.928 1.092 0.501 Vibration 18 0.936 1.076 0.487 Q Log10(Q) Ln(Q) Total Bot 0.840811D+16 15.924698 36.667973 Total V=0 0.263217D+21 20.420315 47.019512 Vib (Bot) 0.595425D+01 0.774827 1.784105 Vib (Bot) 1 0.110118D+02 1.041858 2.398966 Vib (Bot) 2 0.433870D+01 0.637359 1.467574 Vib (Bot) 3 0.289405D+01 0.461505 1.062656 Vib (Bot) 4 0.202072D+01 0.305505 0.703452 Vib (Bot) 5 0.191287D+01 0.281686 0.648606 Vib (Bot) 6 0.180112D+01 0.255542 0.588407 Vib (Bot) 7 0.172411D+01 0.236564 0.544710 Vib (Bot) 8 0.131654D+01 0.119433 0.275005 Vib (Bot) 9 0.128025D+01 0.107293 0.247052 Vib (Bot) 10 0.106426D+01 0.027049 0.062283 Vib (Bot) 11 0.831566D+00 -0.080103 -0.184445 Vib (Bot) 12 0.713618D+00 -0.146534 -0.337407 Vib (Bot) 13 0.645039D+00 -0.190414 -0.438445 Vib (Bot) 14 0.463572D+00 -0.333883 -0.768794 Vib (Bot) 15 0.424917D+00 -0.371696 -0.855862 Vib (Bot) 16 0.375068D+00 -0.425890 -0.980648 Vib (Bot) 17 0.268687D+00 -0.570754 -1.314209 Vib (Bot) 18 0.263212D+00 -0.579694 -1.334795 Vib (V=0) 0.186399D+06 5.270443 12.135643 Vib (V=0) 1 0.115231D+02 1.061570 2.444356 Vib (V=0) 2 0.486741D+01 0.687298 1.582563 Vib (V=0) 3 0.343692D+01 0.536169 1.234576 Vib (V=0) 4 0.258166D+01 0.411899 0.948431 Vib (V=0) 5 0.247714D+01 0.393950 0.907104 Vib (V=0) 6 0.236923D+01 0.374607 0.862565 Vib (V=0) 7 0.229515D+01 0.360810 0.830796 Vib (V=0) 8 0.190829D+01 0.280644 0.646206 Vib (V=0) 9 0.187442D+01 0.272867 0.628299 Vib (V=0) 10 0.167586D+01 0.224239 0.516329 Vib (V=0) 11 0.147031D+01 0.167409 0.385473 Vib (V=0) 12 0.137135D+01 0.137148 0.315796 Vib (V=0) 13 0.131613D+01 0.119300 0.274699 Vib (V=0) 14 0.118183D+01 0.072557 0.167068 Vib (V=0) 15 0.115617D+01 0.063020 0.145110 Vib (V=0) 16 0.112504D+01 0.051168 0.117819 Vib (V=0) 17 0.106762D+01 0.028417 0.065432 Vib (V=0) 18 0.106505D+01 0.027370 0.063021 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.544758D+07 6.736204 15.510683 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000064900 -0.000073265 0.000012612 2 13 -0.000053268 0.000078044 -0.000017282 3 17 -0.000041661 0.000085256 -0.000002707 4 17 0.000042360 -0.000082087 0.000003156 5 35 -0.000017389 -0.000004477 0.000002889 6 35 0.000015084 -0.000003579 -0.000002474 7 17 0.000001195 -0.000000059 -0.000005682 8 17 -0.000011220 0.000000168 0.000009489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085256 RMS 0.000039448 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000095503 RMS 0.000026671 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 --- 0.00245 0.02426 0.03524 0.03544 0.03684 Eigenvalues --- 0.04575 0.05612 0.06589 0.06699 0.07022 Eigenvalues --- 0.07812 0.08571 0.08591 0.12024 0.14190 Eigenvalues --- 0.14210 0.16885 0.16991 Angle between quadratic step and forces= 32.54 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00044695 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97818 -0.00010 0.00000 -0.00056 -0.00056 3.97762 R2 4.28299 0.00000 0.00000 0.00002 0.00002 4.28301 R3 4.40013 0.00001 0.00000 -0.00006 -0.00006 4.40007 R4 4.39961 0.00002 0.00000 0.00046 0.00046 4.40007 R5 3.97816 -0.00009 0.00000 -0.00054 -0.00054 3.97762 R6 4.28292 0.00001 0.00000 0.00009 0.00009 4.28301 R7 4.39968 0.00001 0.00000 0.00039 0.00039 4.40007 R8 4.40027 0.00000 0.00000 -0.00020 -0.00020 4.40007 A1 2.13917 -0.00002 0.00000 -0.00030 -0.00030 2.13888 A2 1.91110 0.00001 0.00000 0.00014 0.00014 1.91124 A3 1.91131 0.00000 0.00000 -0.00007 -0.00007 1.91124 A4 1.93426 0.00002 0.00000 0.00038 0.00038 1.93464 A5 1.93450 0.00001 0.00000 0.00015 0.00015 1.93464 A6 1.54088 -0.00003 0.00000 -0.00029 -0.00029 1.54059 A7 2.13913 -0.00002 0.00000 -0.00025 -0.00025 2.13888 A8 1.91134 0.00000 0.00000 -0.00010 -0.00010 1.91124 A9 1.91111 0.00001 0.00000 0.00013 0.00013 1.91124 A10 1.93453 0.00001 0.00000 0.00011 0.00011 1.93464 A11 1.93428 0.00002 0.00000 0.00036 0.00036 1.93464 A12 1.54083 -0.00003 0.00000 -0.00024 -0.00024 1.54059 A13 1.60075 0.00003 0.00000 0.00025 0.00025 1.60100 A14 1.60073 0.00003 0.00000 0.00027 0.00027 1.60100 D1 -1.92182 0.00001 0.00000 0.00017 0.00017 -1.92164 D2 1.94914 0.00001 0.00000 0.00009 0.00009 1.94924 D3 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 D4 1.92161 0.00000 0.00000 0.00003 0.00003 1.92164 D5 -1.94892 -0.00001 0.00000 -0.00032 -0.00032 -1.94924 D6 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D7 -1.92160 0.00000 0.00000 -0.00005 -0.00005 -1.92164 D8 1.94893 0.00001 0.00000 0.00030 0.00030 1.94924 D9 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D10 1.92182 -0.00001 0.00000 -0.00018 -0.00018 1.92164 D11 -1.94917 0.00000 0.00000 -0.00006 -0.00006 -1.94924 D12 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000027 0.000300 YES Maximum Displacement 0.001438 0.001800 YES RMS Displacement 0.000447 0.001200 YES Predicted change in Energy=-9.489518D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.1052 -DE/DX = -0.0001 ! ! R2 R(1,6) 2.2665 -DE/DX = 0.0 ! ! R3 R(1,7) 2.3285 -DE/DX = 0.0 ! ! R4 R(1,8) 2.3282 -DE/DX = 0.0 ! ! R5 R(2,4) 2.1052 -DE/DX = -0.0001 ! ! R6 R(2,5) 2.2664 -DE/DX = 0.0 ! ! R7 R(2,7) 2.3282 -DE/DX = 0.0 ! ! R8 R(2,8) 2.3285 -DE/DX = 0.0 ! ! A1 A(3,1,6) 122.5655 -DE/DX = 0.0 ! ! A2 A(3,1,7) 109.4978 -DE/DX = 0.0 ! ! A3 A(3,1,8) 109.51 -DE/DX = 0.0 ! ! A4 A(6,1,7) 110.8252 -DE/DX = 0.0 ! ! A5 A(6,1,8) 110.8386 -DE/DX = 0.0 ! ! A6 A(7,1,8) 88.2856 -DE/DX = 0.0 ! ! A7 A(4,2,5) 122.5629 -DE/DX = 0.0 ! ! A8 A(4,2,7) 109.5118 -DE/DX = 0.0 ! ! A9 A(4,2,8) 109.4985 -DE/DX = 0.0 ! ! A10 A(5,2,7) 110.8405 -DE/DX = 0.0 ! ! A11 A(5,2,8) 110.8261 -DE/DX = 0.0 ! ! A12 A(7,2,8) 88.2831 -DE/DX = 0.0 ! ! A13 A(1,7,2) 91.7161 -DE/DX = 0.0 ! ! A14 A(1,8,2) 91.7152 -DE/DX = 0.0 ! ! D1 D(3,1,7,2) -110.1119 -DE/DX = 0.0 ! ! D2 D(6,1,7,2) 111.6775 -DE/DX = 0.0 ! ! D3 D(8,1,7,2) -0.0003 -DE/DX = 0.0 ! ! D4 D(3,1,8,2) 110.1001 -DE/DX = 0.0 ! ! D5 D(6,1,8,2) -111.6647 -DE/DX = 0.0 ! ! D6 D(7,1,8,2) 0.0003 -DE/DX = 0.0 ! ! D7 D(4,2,7,1) -110.0995 -DE/DX = 0.0 ! ! D8 D(5,2,7,1) 111.6655 -DE/DX = 0.0 ! ! D9 D(8,2,7,1) 0.0003 -DE/DX = 0.0 ! ! D10 D(4,2,8,1) 110.1123 -DE/DX = 0.0 ! ! D11 D(5,2,8,1) -111.6793 -DE/DX = 0.0 ! ! D12 D(7,2,8,1) -0.0003 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-018|Freq|RB3LYP|Gen|Al2Br2Cl4|JFG17|03- May-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/Chk Bas Freq||TRANS FREQ and OPT||0,1|Al,1.6708377806,0.0253867484,0.00007 74886|Al,-1.670476333,-0.025151454,-0.0003256815|Cl,2.6783545921,-1.82 30139554,0.0056342463|Cl,-2.6780123093,1.823226439,-0.0058993748|Br,-2 .7638167447,-2.0104136549,0.0044481272|Br,2.7641306161,2.0107151122,-0 .0047129042|Cl,-0.0002507397,0.0045166288,1.6214078253|Cl,0.000688158, -0.004293774,-1.6216822368||Version=EM64W-G09RevD.01|State=1-A|HF=-571 .4379263|RMSD=1.963e-009|RMSF=3.945e-005|ZeroPoint=0.0097738|Thermal=0 .02246|Dipole=-0.0001545,-0.0000477,0.0000546|DipoleDeriv=2.3433373,0. 1352022,-0.0000408,0.0861924,1.9536967,-0.0016595,0.0000612,-0.0016645 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3,0.00011304,-0.00047739,0.06858051,-0.04241879,0.06060172,-0.00018331 ,0.00317968,-0.00009795,0.00000258,0.04698616,0.05980588,-0.12424654,0 .00034592,-0.00254441,-0.00162935,-0.00000814,-0.06651845,0.13111471,- 0.00018064,0.00034540,-0.00892915,0.00000900,-0.00000716,-0.00427972,0 .00020079,-0.00036961,0.00758789,0.00317966,-0.00009792,0.00000258,-0. 04242116,0.06060653,-0.00018397,-0.00062486,0.00054566,-0.00000189,0.0 4698787,-0.00254424,-0.00162934,-0.00000816,0.05980989,-0.12425124,0.0 0034702,0.00054563,0.00000067,0.00000179,-0.06652183,0.13111990,0.0000 0905,-0.00000714,-0.00427965,-0.00018121,0.00034638,-0.00892849,-0.000 00190,0.00000178,0.00059687,0.00020134,-0.00037061,0.00758661,0.002897 60,0.00014105,0.00000169,-0.03568601,-0.05054419,0.00012061,-0.0005816 2,0.00041233,-0.00000146,0.00205795,0.00168774,-0.00000482,0.03995547, 0.00259608,-0.00126110,-0.00000589,-0.04915900,-0.10242441,0.00022823, -0.00044505,0.00087919,-0.00000135,-0.00201050,-0.00624915,0.00002272, 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00006645,0.00037646,0.01634033,-0.02241751,-0.00028055,-0.03915236,0.0 2237101,0.00012111,-0.03908906,-0.00185216,0.00028751,0.00104123,0.001 82760,-0.00028076,0.00106098,0.00173377,0.00038292,0.00086480,-0.00171 595,-0.00037799,0.00087736,0.00000873,-0.00006651,-0.02043155,0.000044 51,0.00021428,0.09482861||-0.00006490,0.00007327,-0.00001261,0.0000532 7,-0.00007804,0.00001728,0.00004166,-0.00008526,0.00000271,-0.00004236 ,0.00008209,-0.00000316,0.00001739,0.00000448,-0.00000289,-0.00001508, 0.00000358,0.00000247,-0.00000120,0.00000006,0.00000568,0.00001122,-0. 00000017,-0.00000949|||@ DISAPPOINTMENT IS THE NURSE OF WISDOM. SIR BOYLE ROCHE Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 13 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri May 03 14:05:14 2019.