Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 10496. 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 16-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\ak7317\3rdyearlab\AK_al_trans_initial_opt_and_freq.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/gen pop=(nbo,full) geom=connectivity pseudo=read gfin put ---------------------------------------------------------------------- 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; ---------------------- Aluminium opt and freq ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -0.63875 1.6613 0. Al 0.63875 -1.6613 0. Cl -2.80743 1.88494 0. Cl 2.80743 -1.88494 0. Br 0.85868 3.45234 0. Br -0.85868 -3.45234 0. Cl 0. 0. 1.64191 Cl 0. 0. -1.64191 Add virtual bond connecting atoms Cl7 and Al1 Dist= 4.58D+00. Add virtual bond connecting atoms Cl7 and Al2 Dist= 4.58D+00. Add virtual bond connecting atoms Cl8 and Al1 Dist= 4.58D+00. Add virtual bond connecting atoms Cl8 and Al2 Dist= 4.58D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.1802 estimate D2E/DX2 ! ! R2 R(1,5) 2.3346 estimate D2E/DX2 ! ! R3 R(1,7) 2.4215 estimate D2E/DX2 ! ! R4 R(1,8) 2.4215 estimate D2E/DX2 ! ! R5 R(2,4) 2.1802 estimate D2E/DX2 ! ! R6 R(2,6) 2.3346 estimate D2E/DX2 ! ! R7 R(2,7) 2.4215 estimate D2E/DX2 ! ! R8 R(2,8) 2.4215 estimate D2E/DX2 ! ! A1 A(3,1,5) 124.0101 estimate D2E/DX2 ! ! A2 A(3,1,7) 109.4367 estimate D2E/DX2 ! ! A3 A(3,1,8) 109.4367 estimate D2E/DX2 ! ! A4 A(5,1,7) 110.9245 estimate D2E/DX2 ! ! A5 A(5,1,8) 110.9245 estimate D2E/DX2 ! ! A6 A(7,1,8) 85.3827 estimate D2E/DX2 ! ! A7 A(4,2,6) 124.0101 estimate D2E/DX2 ! ! A8 A(4,2,7) 109.4367 estimate D2E/DX2 ! ! A9 A(4,2,8) 109.4367 estimate D2E/DX2 ! ! A10 A(6,2,7) 110.9245 estimate D2E/DX2 ! ! A11 A(6,2,8) 110.9245 estimate D2E/DX2 ! ! A12 A(7,2,8) 85.3827 estimate D2E/DX2 ! ! A13 A(1,7,2) 94.6173 estimate D2E/DX2 ! ! A14 A(1,8,2) 94.6173 estimate D2E/DX2 ! ! D1 D(3,1,7,2) 108.9975 estimate D2E/DX2 ! ! D2 D(5,1,7,2) -110.6536 estimate D2E/DX2 ! ! D3 D(8,1,7,2) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,8,2) -108.9975 estimate D2E/DX2 ! ! D5 D(5,1,8,2) 110.6536 estimate D2E/DX2 ! ! D6 D(7,1,8,2) 0.0 estimate D2E/DX2 ! ! D7 D(4,2,7,1) 108.9975 estimate D2E/DX2 ! ! D8 D(6,2,7,1) -110.6536 estimate D2E/DX2 ! ! D9 D(8,2,7,1) 0.0 estimate D2E/DX2 ! ! D10 D(4,2,8,1) -108.9975 estimate D2E/DX2 ! ! D11 D(6,2,8,1) 110.6536 estimate D2E/DX2 ! ! D12 D(7,2,8,1) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.638754 1.661295 0.000000 2 13 0 0.638754 -1.661295 0.000000 3 17 0 -2.807432 1.884939 0.000000 4 17 0 2.807432 -1.884939 0.000000 5 35 0 0.858683 3.452342 0.000000 6 35 0 -0.858683 -3.452342 0.000000 7 17 0 0.000000 0.000000 1.641912 8 17 0 0.000000 0.000000 -1.641912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.559724 0.000000 3 Cl 2.180179 4.944894 0.000000 4 Cl 4.944894 2.180179 6.763037 0.000000 5 Br 2.334559 5.118364 3.987123 5.681918 0.000000 6 Br 5.118364 2.334559 5.681918 3.987123 7.115055 7 Cl 2.421525 2.421525 3.759061 3.759061 3.918147 8 Cl 2.421525 2.421525 3.759061 3.759061 3.918147 6 7 8 6 Br 0.000000 7 Cl 3.918147 0.000000 8 Cl 3.918147 3.283824 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.779862 0.000000 2 13 0 0.000000 -1.779862 0.000000 3 17 0 -1.943949 2.766899 0.000000 4 17 0 1.943949 -2.766899 0.000000 5 35 0 2.040452 2.914199 0.000000 6 35 0 -2.040452 -2.914199 0.000000 7 17 0 0.000000 0.000000 1.641912 8 17 0 0.000000 0.000000 -1.641912 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5761722 0.2047561 0.1702619 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 3 D and up 1 304.7291926 -10.00000000 0.00000000 2 61.5299768 -63.80798370 0.00000000 2 13.9259006 -22.89721740 0.00000000 2 4.1463626 -8.00632320 0.00000000 2 1.3715443 -0.88293450 0.00000000 S - D 0 467.8437756 3.00000000 0.00000000 1 79.3992216 50.97056820 0.00000000 2 25.4035967 143.87164600 0.00000000 2 6.9954696 48.00557530 0.00000000 2 1.7860129 14.01141800 0.00000000 P - D 0 776.2717190 5.00000000 0.00000000 1 118.4992254 93.05954240 0.00000000 2 34.4107276 266.76863290 0.00000000 2 8.7859563 70.07258050 0.00000000 2 2.3406228 17.22908390 0.00000000 2 0.7398386 0.71053310 0.00000000 2 13 3 D and up 1 304.7291926 -10.00000000 0.00000000 2 61.5299768 -63.80798370 0.00000000 2 13.9259006 -22.89721740 0.00000000 2 4.1463626 -8.00632320 0.00000000 2 1.3715443 -0.88293450 0.00000000 S - D 0 467.8437756 3.00000000 0.00000000 1 79.3992216 50.97056820 0.00000000 2 25.4035967 143.87164600 0.00000000 2 6.9954696 48.00557530 0.00000000 2 1.7860129 14.01141800 0.00000000 P - D 0 776.2717190 5.00000000 0.00000000 1 118.4992254 93.05954240 0.00000000 2 34.4107276 266.76863290 0.00000000 2 8.7859563 70.07258050 0.00000000 2 2.3406228 17.22908390 0.00000000 2 0.7398386 0.71053310 0.00000000 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 2 1.00 0.000000000000 0.9615000000D+00 -0.5021546193D+00 0.1819000000D+00 0.1234254747D+01 S 1 1.00 0.000000000000 0.6570000000D-01 0.1000000000D+01 P 2 1.00 0.000000000000 0.1928000000D+01 -0.7125840059D-01 0.2013000000D+00 0.1016296608D+01 P 1 1.00 0.000000000000 0.5800000000D-01 0.1000000000D+01 **** 2 0 S 2 1.00 0.000000000000 0.9615000000D+00 -0.5021546193D+00 0.1819000000D+00 0.1234254747D+01 S 1 1.00 0.000000000000 0.6570000000D-01 0.1000000000D+01 P 2 1.00 0.000000000000 0.1928000000D+01 -0.7125840059D-01 0.2013000000D+00 0.1016296608D+01 P 1 1.00 0.000000000000 0.5800000000D-01 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 22 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of BG symmetry. There are 10 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of BG symmetry. There are 10 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 139.8172965223 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1114. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.17D-02 NBF= 22 10 10 22 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 22 10 10 22 ExpMin= 5.80D-02 ExpMax= 6.30D+00 ExpMxC= 6.30D+00 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (AG) (BU) (BG) (AG) (BU) (AU) (BU) (BG) (AG) (BU) (AU) (BG) (AU) (AG) (BG) (BU) Virtual (AG) (BU) (AU) (BG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BG) (AU) (BU) (AG) (BG) (BU) (AG) (BU) (BU) (AU) (BG) (AG) (BU) (AU) (AG) (BU) (AG) (BU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=3087476. 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) = -90.4728794954 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 3.7537 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AU) (AG) (BG) (BU) (AU) (BG) (AG) (BU) Virtual (AG) (BU) (AU) (BG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BG) (AG) (BU) (AU) (BU) (AG) (AG) (BG) (AU) (BU) (AG) (BG) (BU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (AU) (AG) (BU) (AG) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -0.90641 -0.88151 -0.84364 -0.84188 -0.79853 Alpha occ. eigenvalues -- -0.79771 -0.52154 -0.49890 -0.46321 -0.43727 Alpha occ. eigenvalues -- -0.43458 -0.41837 -0.40352 -0.40292 -0.39919 Alpha occ. eigenvalues -- -0.38303 -0.36382 -0.35873 -0.35696 -0.35656 Alpha occ. eigenvalues -- -0.33768 -0.33437 -0.33432 -0.33309 Alpha virt. eigenvalues -- -0.12032 -0.09736 -0.06998 -0.01258 -0.01251 Alpha virt. eigenvalues -- -0.00651 0.01593 0.02843 0.13915 0.14946 Alpha virt. eigenvalues -- 0.16284 0.16768 0.18301 0.19930 0.48882 Alpha virt. eigenvalues -- 0.49012 0.49211 0.50385 0.53284 0.53407 Alpha virt. eigenvalues -- 0.60928 0.63985 0.68193 0.68585 0.70816 Alpha virt. eigenvalues -- 0.71327 0.73472 0.73755 0.75159 0.76621 Alpha virt. eigenvalues -- 0.80003 0.80126 3.53230 6.20804 6.74657 Alpha virt. eigenvalues -- 7.10142 7.99249 10.03738 18.74803 18.96069 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (AU)--O (BU)--O (AG)--O (BU)--O Eigenvalues -- -0.90641 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-0.00007 -0.00005 0.00000 0.00000 0.00000 58 2S -0.00115 -0.00064 0.00000 0.00006 -0.00002 59 3PX -0.00009 -0.00001 0.00000 -0.00001 0.00000 60 3PY -0.00014 -0.00006 0.00000 -0.00001 0.00000 61 3PZ -0.00008 -0.00001 0.00000 0.00000 0.00000 62 4PX -0.00108 0.00009 -0.00001 -0.00031 -0.00002 63 4PY -0.00244 -0.00155 0.00000 -0.00017 -0.00015 64 4PZ -0.00169 -0.00013 0.00000 -0.00002 -0.00004 36 37 38 39 40 36 3PY 0.55817 37 3PZ 0.00000 0.58347 38 4PX 0.00000 0.00000 0.33954 39 4PY 0.33757 0.00000 0.00000 0.44609 40 4PZ 0.00000 0.37462 0.00000 0.00000 0.52306 41 6 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 42 2S 0.00000 0.00000 0.00000 0.00000 0.00000 43 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 44 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 47 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 48 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 49 7 Cl 1S 0.00000 0.00000 -0.00005 -0.00011 -0.00008 50 2S -0.00011 -0.00005 -0.00025 -0.00130 -0.00070 51 3PX 0.00000 0.00000 -0.00004 -0.00015 -0.00001 52 3PY 0.00000 0.00000 -0.00016 -0.00023 -0.00009 53 3PZ 0.00000 0.00000 -0.00003 -0.00013 -0.00001 54 4PX -0.00012 -0.00002 -0.00032 -0.00148 0.00011 55 4PY -0.00028 -0.00015 -0.00166 -0.00283 -0.00162 56 4PZ -0.00015 -0.00002 -0.00022 -0.00188 -0.00011 57 8 Cl 1S 0.00000 0.00000 -0.00005 -0.00011 -0.00008 58 2S -0.00011 -0.00005 -0.00025 -0.00130 -0.00070 59 3PX 0.00000 0.00000 -0.00004 -0.00015 -0.00001 60 3PY 0.00000 0.00000 -0.00016 -0.00023 -0.00009 61 3PZ 0.00000 0.00000 -0.00003 -0.00013 -0.00001 62 4PX -0.00012 -0.00002 -0.00032 -0.00148 0.00011 63 4PY -0.00028 -0.00015 -0.00166 -0.00283 -0.00162 64 4PZ -0.00015 -0.00002 -0.00022 -0.00188 -0.00011 41 42 43 44 45 41 6 Br 1S 0.16641 42 2S 0.32427 1.21915 43 3PX 0.00000 0.00000 0.47953 44 3PY 0.00000 0.00000 0.00000 0.55817 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.58347 46 4PX 0.00000 0.00000 0.27235 0.00000 0.00000 47 4PY 0.00000 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0.73079 50 2S -0.00025 -0.00130 -0.00070 0.45980 0.41747 51 3PX -0.00004 -0.00015 -0.00001 0.00000 0.00000 52 3PY -0.00016 -0.00023 -0.00009 0.00000 0.00000 53 3PZ -0.00003 -0.00013 -0.00001 0.00000 0.00000 54 4PX -0.00032 -0.00148 0.00011 0.00000 0.00000 55 4PY -0.00166 -0.00283 -0.00162 0.00000 0.00000 56 4PZ -0.00022 -0.00188 -0.00011 0.00000 0.00000 57 8 Cl 1S -0.00005 -0.00011 -0.00008 0.00000 0.00009 58 2S -0.00025 -0.00130 -0.00070 0.00009 0.00089 59 3PX -0.00004 -0.00015 -0.00001 0.00000 0.00000 60 3PY -0.00016 -0.00023 -0.00009 0.00000 0.00000 61 3PZ -0.00003 -0.00013 -0.00001 0.00000 -0.00052 62 4PX -0.00032 -0.00148 0.00011 0.00000 0.00000 63 4PY -0.00166 -0.00283 -0.00162 0.00000 0.00000 64 4PZ -0.00022 -0.00188 -0.00011 -0.00089 -0.00499 51 52 53 54 55 51 3PX 0.55860 52 3PY 0.00000 0.45682 53 3PZ 0.00000 0.00000 0.48927 54 4PX 0.37113 0.00000 0.00000 0.60747 55 4PY 0.00000 0.29582 0.00000 0.00000 0.48280 56 4PZ 0.00000 0.00000 0.32969 0.00000 0.00000 57 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 2S 0.00000 0.00000 -0.00052 0.00000 0.00000 59 3PX 0.00000 0.00000 0.00000 -0.00010 0.00000 60 3PY 0.00000 0.00000 0.00000 0.00000 -0.00014 61 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 62 4PX -0.00010 0.00000 0.00000 -0.00155 0.00000 63 4PY 0.00000 -0.00014 0.00000 0.00000 -0.00223 64 4PZ 0.00000 0.00000 -0.00301 0.00000 0.00000 56 57 58 59 60 56 4PZ 0.55053 57 8 Cl 1S -0.00089 0.73079 58 2S -0.00499 0.45980 0.41747 59 3PX 0.00000 0.00000 0.00000 0.55860 60 3PY 0.00000 0.00000 0.00000 0.00000 0.45682 61 3PZ -0.00301 0.00000 0.00000 0.00000 0.00000 62 4PX 0.00000 0.00000 0.00000 0.37113 0.00000 63 4PY 0.00000 0.00000 0.00000 0.00000 0.29582 64 4PZ -0.02187 0.00000 0.00000 0.00000 0.00000 61 62 63 64 61 3PZ 0.48927 62 4PX 0.00000 0.60747 63 4PY 0.00000 0.00000 0.48280 64 4PZ 0.32969 0.00000 0.00000 0.55053 Gross orbital populations: 1 1 1 Al 1S 0.59627 2 2S 0.26654 3 3PX 0.45724 4 3PY 0.33835 5 3PZ 0.25265 6 4PX 0.02594 7 4PY 0.06784 8 4PZ 0.09451 9 2 Al 1S 0.59627 10 2S 0.26654 11 3PX 0.45724 12 3PY 0.33835 13 3PZ 0.25265 14 4PX 0.02594 15 4PY 0.06784 16 4PZ 0.09451 17 3 Cl 1S 1.17537 18 2S 0.81307 19 3PX 0.78700 20 3PY 0.88190 21 3PZ 0.90768 22 4PX 0.82137 23 4PY 0.93348 24 4PZ 0.99382 25 4 Cl 1S 1.17537 26 2S 0.81307 27 3PX 0.78700 28 3PY 0.88190 29 3PZ 0.90768 30 4PX 0.82137 31 4PY 0.93348 32 4PZ 0.99382 33 5 Br 1S 0.48652 34 2S 1.50357 35 3PX 0.82967 36 3PY 0.93502 37 3PZ 0.97316 38 4PX 0.72888 39 4PY 0.84635 40 4PZ 0.93403 41 6 Br 1S 0.48652 42 2S 1.50357 43 3PX 0.82967 44 3PY 0.93502 45 3PZ 0.97316 46 4PX 0.72888 47 4PY 0.84635 48 4PZ 0.93403 49 7 Cl 1S 1.17323 50 2S 0.80395 51 3PX 0.93800 52 3PY 0.79516 53 3PZ 0.84603 54 4PX 1.00357 55 4PY 0.85968 56 4PZ 0.93014 57 8 Cl 1S 1.17323 58 2S 0.80395 59 3PX 0.93800 60 3PY 0.79516 61 3PZ 0.84603 62 4PX 1.00357 63 4PY 0.85968 64 4PZ 0.93014 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 1.263972 -0.067817 0.314892 -0.002923 0.351597 -0.003550 2 Al -0.067817 1.263972 -0.002923 0.314892 -0.003550 0.351597 3 Cl 0.314892 -0.002923 7.041830 0.000000 -0.013922 0.000005 4 Cl -0.002923 0.314892 0.000000 7.041830 0.000005 -0.013922 5 Br 0.351597 -0.003550 -0.013922 0.000005 6.933023 -0.000001 6 Br -0.003550 0.351597 0.000005 -0.013922 -0.000001 6.933023 7 Cl 0.121584 0.121584 -0.013090 -0.013090 -0.014978 -0.014978 8 Cl 0.121584 0.121584 -0.013090 -0.013090 -0.014978 -0.014978 7 8 1 Al 0.121584 0.121584 2 Al 0.121584 0.121584 3 Cl -0.013090 -0.013090 4 Cl -0.013090 -0.013090 5 Br -0.014978 -0.014978 6 Br -0.014978 -0.014978 7 Cl 7.206625 -0.043896 8 Cl -0.043896 7.206625 Mulliken charges: 1 1 Al 0.900661 2 Al 0.900661 3 Cl -0.313702 4 Cl -0.313702 5 Br -0.237197 6 Br -0.237197 7 Cl -0.349761 8 Cl -0.349761 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.900661 2 Al 0.900661 3 Cl -0.313702 4 Cl -0.313702 5 Br -0.237197 6 Br -0.237197 7 Cl -0.349761 8 Cl -0.349761 Electronic spatial extent (au): = 1655.6144 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.8348 YY= -113.5280 ZZ= -104.9412 XY= 3.3511 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4001 YY= -2.0933 ZZ= 6.4934 XY= 3.3511 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1487.5316 YYYY= -3430.7509 ZZZZ= -554.4122 XXXY= -128.7377 XXXZ= 0.0000 YYYX= -125.5601 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -874.3700 XXZZ= -338.6581 YYZZ= -615.6576 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -55.7231 N-N= 1.398172965223D+02 E-N=-4.583902478188D+02 KE= 3.285476657869D+01 Symmetry AG KE= 9.962965832444D+00 Symmetry BG KE= 6.322353841618D+00 Symmetry AU KE= 5.880608625177D+00 Symmetry BU KE= 1.068883827945D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -0.906412 0.483727 2 (AU)--O -0.881512 0.564773 3 (BU)--O -0.843644 0.526301 4 (AG)--O -0.841884 0.538969 5 (BU)--O -0.798531 0.451474 6 (AG)--O -0.797705 0.457241 7 (BU)--O -0.521539 0.559402 8 (AG)--O -0.498897 0.616838 9 (BG)--O -0.463213 0.744977 10 (AG)--O -0.437273 0.689862 11 (BU)--O -0.434580 0.714128 12 (BU)--O -0.418365 0.753485 13 (AG)--O -0.403517 0.695005 14 (AU)--O -0.402918 0.908375 15 (BG)--O -0.399190 0.874205 16 (BU)--O -0.383031 0.810150 17 (AU)--O -0.363820 0.805673 18 (AG)--O -0.358731 0.822168 19 (BG)--O -0.356963 0.867752 20 (BU)--O -0.356565 0.840385 21 (AU)--O -0.337676 0.661483 22 (BG)--O -0.334368 0.674243 23 (AG)--O -0.334321 0.677675 24 (BU)--O -0.333094 0.689094 25 (AG)--V -0.120325 0.802742 26 (BU)--V -0.097357 0.900122 27 (AU)--V -0.069976 0.586727 28 (BG)--V -0.012581 0.738300 29 (BU)--V -0.012506 0.636722 30 (AG)--V -0.006508 0.713330 31 (BU)--V 0.015925 0.664044 32 (AG)--V 0.028432 0.654170 33 (BU)--V 0.139151 0.566536 34 (BG)--V 0.149465 0.507907 35 (AU)--V 0.162844 0.578928 36 (BU)--V 0.167682 0.721796 37 (AG)--V 0.183008 0.663995 38 (AG)--V 0.199296 0.712764 39 (BG)--V 0.488822 1.266655 40 (AG)--V 0.490119 1.179109 41 (BU)--V 0.492108 1.168131 42 (AU)--V 0.503850 1.210135 43 (BU)--V 0.532839 1.206423 44 (AG)--V 0.534075 1.218759 45 (AG)--V 0.609278 1.570701 46 (BG)--V 0.639845 1.579163 47 (AU)--V 0.681931 1.643423 48 (BU)--V 0.685854 1.646662 49 (AG)--V 0.708157 1.655241 50 (BG)--V 0.713275 1.714150 51 (BU)--V 0.734721 1.651058 52 (AG)--V 0.737548 1.666537 53 (BU)--V 0.751591 1.756128 54 (BU)--V 0.766206 1.741634 55 (BG)--V 0.800034 1.764439 56 (AU)--V 0.801261 1.769981 57 (AG)--V 3.532299 1.272547 58 (BU)--V 6.208039 1.901351 59 (AU)--V 6.746570 2.712090 60 (AG)--V 7.101423 2.765365 61 (BU)--V 7.992490 2.638419 62 (AG)--V 10.037383 3.309823 63 (BU)--V 18.748030 4.335791 64 (AG)--V 18.960687 4.357660 Total kinetic energy from orbitals= 3.285476657869D+01 ******************************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: Aluminium opt and freq Storage needed: 12574 in NPA, 16648 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Val( 3S) 0.70865 -0.20919 2 Al 1 S Ryd( 4S) 0.00067 4.23498 3 Al 1 px Val( 3p) 0.35006 -0.00059 4 Al 1 px Ryd( 4p) 0.01418 0.28163 5 Al 1 py Val( 3p) 0.32528 -0.04920 6 Al 1 py Ryd( 4p) 0.00766 0.26261 7 Al 1 pz Val( 3p) 0.30026 -0.09247 8 Al 1 pz Ryd( 4p) 0.00370 0.19310 9 Al 2 S Val( 3S) 0.70865 -0.20919 10 Al 2 S Ryd( 4S) 0.00067 4.23498 11 Al 2 px Val( 3p) 0.35006 -0.00059 12 Al 2 px Ryd( 4p) 0.01418 0.28163 13 Al 2 py Val( 3p) 0.32528 -0.04920 14 Al 2 py Ryd( 4p) 0.00766 0.26261 15 Al 2 pz Val( 3p) 0.30026 -0.09247 16 Al 2 pz Ryd( 4p) 0.00370 0.19310 17 Cl 3 S Val( 3S) 1.90205 -0.76960 18 Cl 3 S Ryd( 4S) 0.00006 7.33285 19 Cl 3 px Val( 3p) 1.75894 -0.36544 20 Cl 3 px Ryd( 4p) 0.00026 0.88984 21 Cl 3 py Val( 3p) 1.88398 -0.34911 22 Cl 3 py Ryd( 4p) 0.00011 0.93570 23 Cl 3 pz Val( 3p) 1.92035 -0.34802 24 Cl 3 pz Ryd( 4p) 0.00009 0.71512 25 Cl 4 S Val( 3S) 1.90205 -0.76960 26 Cl 4 S Ryd( 4S) 0.00006 7.33285 27 Cl 4 px Val( 3p) 1.75894 -0.36544 28 Cl 4 px Ryd( 4p) 0.00026 0.88984 29 Cl 4 py Val( 3p) 1.88398 -0.34911 30 Cl 4 py Ryd( 4p) 0.00011 0.93570 31 Cl 4 pz Val( 3p) 1.92035 -0.34802 32 Cl 4 pz Ryd( 4p) 0.00009 0.71512 33 Br 5 S Val( 4S) 1.90268 -0.73175 34 Br 5 S Ryd( 5S) 0.00003 18.55982 35 Br 5 px Val( 4p) 1.69839 -0.33675 36 Br 5 px Ryd( 5p) 0.00040 0.60878 37 Br 5 py Val( 4p) 1.85334 -0.32578 38 Br 5 py Ryd( 5p) 0.00021 0.69852 39 Br 5 pz Val( 4p) 1.91985 -0.32649 40 Br 5 pz Ryd( 5p) 0.00022 0.53131 41 Br 6 S Val( 4S) 1.90268 -0.73175 42 Br 6 S Ryd( 5S) 0.00003 18.55982 43 Br 6 px Val( 4p) 1.69839 -0.33675 44 Br 6 px Ryd( 5p) 0.00040 0.60878 45 Br 6 py Val( 4p) 1.85334 -0.32578 46 Br 6 py Ryd( 5p) 0.00021 0.69852 47 Br 6 pz Val( 4p) 1.91985 -0.32649 48 Br 6 pz Ryd( 5p) 0.00022 0.53131 49 Cl 7 S Val( 3S) 1.88221 -0.81464 50 Cl 7 S Ryd( 4S) 0.00021 7.72301 51 Cl 7 px Val( 3p) 1.95592 -0.39324 52 Cl 7 px Ryd( 4p) 0.00017 0.71769 53 Cl 7 py Val( 3p) 1.75476 -0.40720 54 Cl 7 py Ryd( 4p) 0.00030 1.12238 55 Cl 7 pz Val( 3p) 1.85483 -0.41292 56 Cl 7 pz Ryd( 4p) 0.00020 0.88366 57 Cl 8 S Val( 3S) 1.88221 -0.81464 58 Cl 8 S Ryd( 4S) 0.00021 7.72301 59 Cl 8 px Val( 3p) 1.95592 -0.39324 60 Cl 8 px Ryd( 4p) 0.00017 0.71769 61 Cl 8 py Val( 3p) 1.75476 -0.40720 62 Cl 8 py Ryd( 4p) 0.00030 1.12238 63 Cl 8 pz Val( 3p) 1.85483 -0.41292 64 Cl 8 pz Ryd( 4p) 0.00020 0.88366 [116 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.28954 10.00000 1.68424 0.02621 11.71046 Al 2 1.28954 10.00000 1.68424 0.02621 11.71046 Cl 3 -0.46582 10.00000 7.46531 0.00051 17.46582 Cl 4 -0.46582 10.00000 7.46531 0.00051 17.46582 Br 5 -0.37511 28.00000 7.37425 0.00086 35.37511 Br 6 -0.37511 28.00000 7.37425 0.00086 35.37511 Cl 7 -0.44861 10.00000 7.44773 0.00088 17.44861 Cl 8 -0.44861 10.00000 7.44773 0.00088 17.44861 ======================================================================= * Total * 0.00000 116.00000 47.94306 0.05694 164.00000 Natural Population -------------------------------------------------------- Effective Core 116.00000 Valence 47.94306 ( 99.8814% of 48) Natural Minimal Basis 163.94306 ( 99.9653% of 164) Natural Rydberg Basis 0.05694 ( 0.0347% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.71)3p( 0.98)4p( 0.03) Al 2 [core]3S( 0.71)3p( 0.98)4p( 0.03) Cl 3 [core]3S( 1.90)3p( 5.56) Cl 4 [core]3S( 1.90)3p( 5.56) Br 5 [core]4S( 1.90)4p( 5.47) Br 6 [core]4S( 1.90)4p( 5.47) Cl 7 [core]3S( 1.88)3p( 5.57) Cl 8 [core]3S( 1.88)3p( 5.57) 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) 1.90 162.89264 1.10736 0 8 0 16 0 4 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 116.00000 Valence Lewis 46.89264 ( 97.693% of 48) ================== ============================ Total Lewis 162.89264 ( 99.325% of 164) ----------------------------------------------------- Valence non-Lewis 1.04688 ( 0.638% of 164) Rydberg non-Lewis 0.06048 ( 0.037% of 164) ================== ============================ Total non-Lewis 1.10736 ( 0.675% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96643) BD ( 1)Al 1 -Cl 3 ( 17.75%) 0.4214*Al 1 s( 30.98%)p 2.23( 69.02%) 0.5565 0.0111 -0.7099 -0.0700 0.4245 0.0327 0.0000 0.0000 ( 82.25%) 0.9069*Cl 3 s( 22.37%)p 3.47( 77.63%) 0.4730 0.0009 0.7814 0.0073 -0.4069 -0.0043 0.0000 0.0000 2. (1.95775) BD ( 1)Al 1 -Br 5 ( 21.97%) 0.4687*Al 1 s( 31.35%)p 2.19( 68.65%) -0.5598 -0.0108 -0.6964 -0.0782 -0.4399 -0.0442 0.0000 0.0000 ( 78.03%) 0.8834*Br 5 s( 17.46%)p 4.73( 82.54%) -0.4178 -0.0003 0.7886 0.0129 0.4509 0.0093 0.0000 0.0000 3. (1.96288) BD ( 1)Al 1 -Cl 7 ( 11.58%) 0.3402*Al 1 s( 18.81%)p 4.32( 81.19%) 0.4333 -0.0179 0.0052 -0.0009 -0.5584 -0.0077 0.7064 0.0314 ( 88.42%) 0.9403*Cl 7 s( 22.02%)p 3.54( 77.98%) 0.4692 0.0023 -0.0008 -0.0001 0.7071 -0.0003 -0.5290 0.0016 4. (1.96288) BD ( 1)Al 1 -Cl 8 ( 11.58%) 0.3402*Al 1 s( 18.81%)p 4.32( 81.19%) 0.4333 -0.0179 0.0052 -0.0009 -0.5584 -0.0077 -0.7064 -0.0314 ( 88.42%) 0.9403*Cl 8 s( 22.02%)p 3.54( 77.98%) 0.4692 0.0023 -0.0008 -0.0001 0.7071 -0.0003 0.5290 -0.0016 5. (1.96643) BD ( 1)Al 2 -Cl 4 ( 17.75%) 0.4214*Al 2 s( 30.98%)p 2.23( 69.02%) -0.5565 -0.0111 -0.7099 -0.0700 0.4245 0.0327 0.0000 0.0000 ( 82.25%) 0.9069*Cl 4 s( 22.37%)p 3.47( 77.63%) -0.4730 -0.0009 0.7814 0.0073 -0.4069 -0.0043 0.0000 0.0000 6. (1.95775) BD ( 1)Al 2 -Br 6 ( 21.97%) 0.4687*Al 2 s( 31.35%)p 2.19( 68.65%) 0.5598 0.0108 -0.6964 -0.0782 -0.4399 -0.0442 0.0000 0.0000 ( 78.03%) 0.8834*Br 6 s( 17.46%)p 4.73( 82.54%) 0.4178 0.0003 0.7886 0.0129 0.4509 0.0093 0.0000 0.0000 7. (1.96288) BD ( 1)Al 2 -Cl 7 ( 11.58%) 0.3402*Al 2 s( 18.81%)p 4.32( 81.19%) -0.4333 0.0179 0.0052 -0.0009 -0.5584 -0.0077 -0.7064 -0.0314 ( 88.42%) 0.9403*Cl 7 s( 22.02%)p 3.54( 77.98%) -0.4692 -0.0023 -0.0008 -0.0001 0.7071 -0.0003 0.5290 -0.0016 8. (1.96288) BD ( 1)Al 2 -Cl 8 ( 11.58%) 0.3402*Al 2 s( 18.81%)p 4.32( 81.19%) -0.4333 0.0179 0.0052 -0.0009 -0.5584 -0.0077 0.7064 0.0314 ( 88.42%) 0.9403*Cl 8 s( 22.02%)p 3.54( 77.98%) -0.4692 -0.0023 -0.0008 -0.0001 0.7071 -0.0003 -0.5290 0.0016 9. (1.97936) LP ( 1)Cl 3 s( 77.52%)p 0.29( 22.48%) 0.8804 -0.0006 -0.4365 0.0003 0.1851 0.0004 0.0000 0.0000 10. (1.93167) LP ( 2)Cl 3 s( 0.11%)p99.99( 99.89%) 0.0330 -0.0014 0.4458 -0.0014 0.8945 -0.0022 0.0000 0.0000 11. (1.92037) LP ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0034 12. (1.97936) LP ( 1)Cl 4 s( 77.52%)p 0.29( 22.48%) 0.8804 -0.0006 0.4365 -0.0003 -0.1851 -0.0004 0.0000 0.0000 13. (1.93167) LP ( 2)Cl 4 s( 0.11%)p99.99( 99.89%) 0.0330 -0.0014 -0.4458 0.0014 -0.8945 0.0022 0.0000 0.0000 14. (1.92037) LP ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0034 15. (1.97818) LP ( 1)Br 5 s( 82.39%)p 0.21( 17.61%) 0.9077 0.0000 0.3833 -0.0016 0.1709 0.0003 0.0000 0.0000 16. (1.93005) LP ( 2)Br 5 s( 0.15%)p99.99( 99.85%) 0.0381 0.0005 -0.4807 0.0026 0.8760 -0.0041 0.0000 0.0000 17. (1.91992) LP ( 3)Br 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0060 18. (1.97818) LP ( 1)Br 6 s( 82.39%)p 0.21( 17.61%) 0.9077 0.0000 -0.3833 0.0016 -0.1709 -0.0003 0.0000 0.0000 19. (1.93005) LP ( 2)Br 6 s( 0.15%)p99.99( 99.85%) 0.0381 0.0005 0.4807 -0.0026 -0.8760 0.0041 0.0000 0.0000 20. (1.91992) LP ( 3)Br 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0060 21. (1.98087) LP ( 1)Cl 7 s( 55.97%)p 0.79( 44.03%) 0.7481 -0.0036 0.0000 0.0000 0.0000 0.0000 0.6636 -0.0016 22. (1.95597) LP ( 2)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0049 0.0012 0.0001 0.0000 0.0000 23. (1.98087) LP ( 1)Cl 8 s( 55.97%)p 0.79( 44.03%) 0.7481 -0.0036 0.0000 0.0000 0.0000 0.0000 -0.6636 0.0016 24. (1.95597) LP ( 2)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0049 0.0012 0.0001 0.0000 0.0000 25. (0.01578) RY*( 1)Al 1 s( 0.19%)p99.99( 99.81%) -0.0090 0.0422 -0.1047 0.9835 -0.0129 0.1405 0.0000 0.0000 26. (0.00793) RY*( 2)Al 1 s( 5.39%)p17.56( 94.61%) -0.0336 0.2297 0.0083 -0.1470 -0.0463 0.9604 0.0000 0.0000 27. (0.00463) RY*( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0443 0.9990 28. (0.00044) RY*( 4)Al 1 s( 94.47%)p 0.06( 5.53%) 0.0118 0.9719 0.0032 -0.0080 -0.0188 -0.2342 0.0000 0.0000 29. (0.01578) RY*( 1)Al 2 s( 0.19%)p99.99( 99.81%) -0.0090 0.0422 0.1047 -0.9835 0.0129 -0.1405 0.0000 0.0000 30. (0.00793) RY*( 2)Al 2 s( 5.39%)p17.56( 94.61%) -0.0336 0.2297 -0.0083 0.1470 0.0463 -0.9604 0.0000 0.0000 31. (0.00463) RY*( 3)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0443 0.9990 32. (0.00044) RY*( 4)Al 2 s( 94.47%)p 0.06( 5.53%) 0.0118 0.9719 -0.0032 0.0080 0.0188 0.2342 0.0000 0.0000 33. (0.00021) RY*( 1)Cl 3 s( 8.72%)p10.47( 91.28%) 0.0040 0.2953 0.0060 -0.8683 -0.0030 0.3984 0.0000 0.0000 34. (0.00007) RY*( 2)Cl 3 s( 0.00%)p 1.00(100.00%) 35. (0.00004) RY*( 3)Cl 3 s( 1.53%)p64.38( 98.47%) 36. (0.00004) RY*( 4)Cl 3 s( 89.75%)p 0.11( 10.25%) 37. (0.00021) RY*( 1)Cl 4 s( 8.72%)p10.47( 91.28%) 0.0040 0.2953 -0.0060 0.8683 0.0030 -0.3984 0.0000 0.0000 38. (0.00007) RY*( 2)Cl 4 s( 0.00%)p 1.00(100.00%) 39. (0.00004) RY*( 3)Cl 4 s( 1.53%)p64.38( 98.47%) 40. (0.00004) RY*( 4)Cl 4 s( 89.75%)p 0.11( 10.25%) 41. (0.00015) RY*( 1)Br 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0060 1.0000 42. (0.00013) RY*( 2)Br 5 s( 4.88%)p19.50( 95.12%) -0.0071 0.2208 0.0095 -0.9638 0.0076 -0.1487 0.0000 0.0000 43. (0.00007) RY*( 3)Br 5 s( 16.12%)p 5.20( 83.88%) 44. (0.00002) RY*( 4)Br 5 s( 79.01%)p 0.27( 20.99%) 45. (0.00015) RY*( 1)Br 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0060 1.0000 46. (0.00013) RY*( 2)Br 6 s( 4.88%)p19.50( 95.12%) -0.0071 0.2208 -0.0095 0.9638 -0.0076 0.1487 0.0000 0.0000 47. (0.00007) RY*( 3)Br 6 s( 16.12%)p 5.20( 83.88%) 48. (0.00002) RY*( 4)Br 6 s( 79.01%)p 0.27( 20.99%) 49. (0.00031) RY*( 1)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0010 0.1952 0.0005 0.9808 0.0000 0.0000 50. (0.00026) RY*( 2)Cl 7 s( 40.42%)p 1.47( 59.58%) 0.0001 0.6357 0.0000 0.0000 0.0000 0.0000 0.0052 0.7719 51. (0.00011) RY*( 3)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0048 0.9807 0.0000 -0.1952 0.0000 0.0000 52. (0.00007) RY*( 4)Cl 7 s( 59.58%)p 0.68( 40.42%) 53. (0.00031) RY*( 1)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0010 0.1952 0.0005 0.9808 0.0000 0.0000 54. (0.00026) RY*( 2)Cl 8 s( 40.42%)p 1.47( 59.58%) 0.0001 0.6357 0.0000 0.0000 0.0000 0.0000 -0.0052 -0.7719 55. (0.00011) RY*( 3)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0048 0.9807 0.0000 -0.1952 0.0000 0.0000 56. (0.00007) RY*( 4)Cl 8 s( 59.58%)p 0.68( 40.42%) 57. (0.09443) BD*( 1)Al 1 -Cl 3 ( 82.25%) 0.9069*Al 1 s( 30.98%)p 2.23( 69.02%) 0.5565 0.0111 -0.7099 -0.0700 0.4245 0.0327 0.0000 0.0000 ( 17.75%) -0.4214*Cl 3 s( 22.37%)p 3.47( 77.63%) 0.4730 0.0009 0.7814 0.0073 -0.4069 -0.0043 0.0000 0.0000 58. (0.08597) BD*( 1)Al 1 -Br 5 ( 78.03%) 0.8834*Al 1 s( 31.35%)p 2.19( 68.65%) -0.5598 -0.0108 -0.6964 -0.0782 -0.4399 -0.0442 0.0000 0.0000 ( 21.97%) -0.4687*Br 5 s( 17.46%)p 4.73( 82.54%) -0.4178 -0.0003 0.7886 0.0129 0.4509 0.0093 0.0000 0.0000 59. (0.17152) BD*( 1)Al 1 -Cl 7 ( 88.42%) 0.9403*Al 1 s( 18.81%)p 4.32( 81.19%) 0.4333 -0.0179 0.0052 -0.0009 -0.5584 -0.0077 0.7064 0.0314 ( 11.58%) -0.3402*Cl 7 s( 22.02%)p 3.54( 77.98%) 0.4692 0.0023 -0.0008 -0.0001 0.7071 -0.0003 -0.5290 0.0016 60. (0.17152) BD*( 1)Al 1 -Cl 8 ( 88.42%) 0.9403*Al 1 s( 18.81%)p 4.32( 81.19%) 0.4333 -0.0179 0.0052 -0.0009 -0.5584 -0.0077 -0.7064 -0.0314 ( 11.58%) -0.3402*Cl 8 s( 22.02%)p 3.54( 77.98%) 0.4692 0.0023 -0.0008 -0.0001 0.7071 -0.0003 0.5290 -0.0016 61. (0.09443) BD*( 1)Al 2 -Cl 4 ( 82.25%) 0.9069*Al 2 s( 30.98%)p 2.23( 69.02%) -0.5565 -0.0111 -0.7099 -0.0700 0.4245 0.0327 0.0000 0.0000 ( 17.75%) -0.4214*Cl 4 s( 22.37%)p 3.47( 77.63%) -0.4730 -0.0009 0.7814 0.0073 -0.4069 -0.0043 0.0000 0.0000 62. (0.08597) BD*( 1)Al 2 -Br 6 ( 78.03%) 0.8834*Al 2 s( 31.35%)p 2.19( 68.65%) 0.5598 0.0108 -0.6964 -0.0782 -0.4399 -0.0442 0.0000 0.0000 ( 21.97%) -0.4687*Br 6 s( 17.46%)p 4.73( 82.54%) 0.4178 0.0003 0.7886 0.0129 0.4509 0.0093 0.0000 0.0000 63. (0.17152) BD*( 1)Al 2 -Cl 7 ( 88.42%) 0.9403*Al 2 s( 18.81%)p 4.32( 81.19%) -0.4333 0.0179 0.0052 -0.0009 -0.5584 -0.0077 -0.7064 -0.0314 ( 11.58%) -0.3402*Cl 7 s( 22.02%)p 3.54( 77.98%) -0.4692 -0.0023 -0.0008 -0.0001 0.7071 -0.0003 0.5290 -0.0016 64. (0.17152) BD*( 1)Al 2 -Cl 8 ( 88.42%) 0.9403*Al 2 s( 18.81%)p 4.32( 81.19%) -0.4333 0.0179 0.0052 -0.0009 -0.5584 -0.0077 0.7064 0.0314 ( 11.58%) -0.3402*Cl 8 s( 22.02%)p 3.54( 77.98%) -0.4692 -0.0023 -0.0008 -0.0001 0.7071 -0.0003 -0.5290 0.0016 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 90.0 153.1 90.0 149.6 3.5 -- -- -- 2. BD ( 1)Al 1 -Br 5 90.0 29.1 90.0 32.0 2.9 -- -- -- 3. BD ( 1)Al 1 -Cl 7 47.3 270.0 37.5 270.4 9.8 126.7 90.1 6.0 4. BD ( 1)Al 1 -Cl 8 132.7 270.0 142.5 270.4 9.8 53.3 90.1 6.0 5. BD ( 1)Al 2 -Cl 4 90.0 333.1 90.0 329.6 3.5 -- -- -- 6. BD ( 1)Al 2 -Br 6 90.0 209.1 90.0 212.0 2.9 -- -- -- 7. BD ( 1)Al 2 -Cl 7 47.3 90.0 37.5 90.4 9.8 126.7 270.1 6.0 8. BD ( 1)Al 2 -Cl 8 132.7 90.0 142.5 90.4 9.8 53.3 270.1 6.0 10. LP ( 2)Cl 3 -- -- 90.0 63.5 -- -- -- -- 11. LP ( 3)Cl 3 -- -- 0.0 0.0 -- -- -- -- 13. LP ( 2)Cl 4 -- -- 90.0 243.5 -- -- -- -- 14. LP ( 3)Cl 4 -- -- 0.0 0.0 -- -- -- -- 16. LP ( 2)Br 5 -- -- 90.0 118.7 -- -- -- -- 17. LP ( 3)Br 5 -- -- 0.0 0.0 -- -- -- -- 19. LP ( 2)Br 6 -- -- 90.0 298.7 -- -- -- -- 20. LP ( 3)Br 6 -- -- 0.0 0.0 -- -- -- -- 21. LP ( 1)Cl 7 -- -- 0.0 0.0 -- -- -- -- 22. LP ( 2)Cl 7 -- -- 90.0 0.1 -- -- -- -- 23. LP ( 1)Cl 8 -- -- 180.0 0.0 -- -- -- -- 24. LP ( 2)Cl 8 -- -- 90.0 0.1 -- -- -- -- 59. BD*( 1)Al 1 -Cl 7 47.3 270.0 37.5 270.4 9.8 126.7 90.1 6.0 60. BD*( 1)Al 1 -Cl 8 132.7 270.0 142.5 270.4 9.8 53.3 90.1 6.0 63. BD*( 1)Al 2 -Cl 7 47.3 90.0 37.5 90.4 9.8 126.7 270.1 6.0 64. BD*( 1)Al 2 -Cl 8 132.7 90.0 142.5 90.4 9.8 53.3 270.1 6.0 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 / 58. BD*( 1)Al 1 -Br 5 2.01 0.64 0.032 1. BD ( 1)Al 1 -Cl 3 / 59. BD*( 1)Al 1 -Cl 7 3.06 0.56 0.038 1. BD ( 1)Al 1 -Cl 3 / 60. BD*( 1)Al 1 -Cl 8 3.06 0.56 0.038 2. BD ( 1)Al 1 -Br 5 / 57. BD*( 1)Al 1 -Cl 3 2.93 0.61 0.038 2. BD ( 1)Al 1 -Br 5 / 59. BD*( 1)Al 1 -Cl 7 3.45 0.51 0.039 2. BD ( 1)Al 1 -Br 5 / 60. BD*( 1)Al 1 -Cl 8 3.45 0.51 0.039 3. BD ( 1)Al 1 -Cl 7 / 57. BD*( 1)Al 1 -Cl 3 1.98 0.65 0.032 3. BD ( 1)Al 1 -Cl 7 / 58. BD*( 1)Al 1 -Br 5 1.65 0.63 0.029 3. BD ( 1)Al 1 -Cl 7 / 60. BD*( 1)Al 1 -Cl 8 4.03 0.55 0.044 3. BD ( 1)Al 1 -Cl 7 / 61. BD*( 1)Al 2 -Cl 4 0.55 0.65 0.017 3. BD ( 1)Al 1 -Cl 7 / 62. BD*( 1)Al 2 -Br 6 0.61 0.63 0.018 3. BD ( 1)Al 1 -Cl 7 / 64. BD*( 1)Al 2 -Cl 8 1.69 0.55 0.028 4. BD ( 1)Al 1 -Cl 8 / 57. BD*( 1)Al 1 -Cl 3 1.98 0.65 0.032 4. BD ( 1)Al 1 -Cl 8 / 58. BD*( 1)Al 1 -Br 5 1.65 0.63 0.029 4. BD ( 1)Al 1 -Cl 8 / 59. BD*( 1)Al 1 -Cl 7 4.03 0.55 0.044 4. BD ( 1)Al 1 -Cl 8 / 61. BD*( 1)Al 2 -Cl 4 0.55 0.65 0.017 4. BD ( 1)Al 1 -Cl 8 / 62. BD*( 1)Al 2 -Br 6 0.61 0.63 0.018 4. BD ( 1)Al 1 -Cl 8 / 63. BD*( 1)Al 2 -Cl 7 1.69 0.55 0.028 5. BD ( 1)Al 2 -Cl 4 / 62. BD*( 1)Al 2 -Br 6 2.01 0.64 0.032 5. BD ( 1)Al 2 -Cl 4 / 63. BD*( 1)Al 2 -Cl 7 3.06 0.56 0.038 5. BD ( 1)Al 2 -Cl 4 / 64. BD*( 1)Al 2 -Cl 8 3.06 0.56 0.038 6. BD ( 1)Al 2 -Br 6 / 61. BD*( 1)Al 2 -Cl 4 2.93 0.61 0.038 6. BD ( 1)Al 2 -Br 6 / 63. BD*( 1)Al 2 -Cl 7 3.45 0.51 0.039 6. BD ( 1)Al 2 -Br 6 / 64. BD*( 1)Al 2 -Cl 8 3.45 0.51 0.039 7. BD ( 1)Al 2 -Cl 7 / 57. BD*( 1)Al 1 -Cl 3 0.55 0.65 0.017 7. BD ( 1)Al 2 -Cl 7 / 58. BD*( 1)Al 1 -Br 5 0.61 0.63 0.018 7. BD ( 1)Al 2 -Cl 7 / 60. BD*( 1)Al 1 -Cl 8 1.69 0.55 0.028 7. BD ( 1)Al 2 -Cl 7 / 61. BD*( 1)Al 2 -Cl 4 1.98 0.65 0.032 7. BD ( 1)Al 2 -Cl 7 / 62. BD*( 1)Al 2 -Br 6 1.65 0.63 0.029 7. BD ( 1)Al 2 -Cl 7 / 64. BD*( 1)Al 2 -Cl 8 4.03 0.55 0.044 8. BD ( 1)Al 2 -Cl 8 / 57. BD*( 1)Al 1 -Cl 3 0.55 0.65 0.017 8. BD ( 1)Al 2 -Cl 8 / 58. BD*( 1)Al 1 -Br 5 0.61 0.63 0.018 8. BD ( 1)Al 2 -Cl 8 / 59. BD*( 1)Al 1 -Cl 7 1.69 0.55 0.028 8. BD ( 1)Al 2 -Cl 8 / 61. BD*( 1)Al 2 -Cl 4 1.98 0.65 0.032 8. BD ( 1)Al 2 -Cl 8 / 62. BD*( 1)Al 2 -Br 6 1.65 0.63 0.029 8. BD ( 1)Al 2 -Cl 8 / 63. BD*( 1)Al 2 -Cl 7 4.03 0.55 0.044 9. LP ( 1)Cl 3 / 25. RY*( 1)Al 1 2.92 0.95 0.047 9. LP ( 1)Cl 3 / 26. RY*( 2)Al 1 1.81 1.00 0.038 9. LP ( 1)Cl 3 / 28. RY*( 4)Al 1 0.65 4.82 0.050 9. LP ( 1)Cl 3 / 58. BD*( 1)Al 1 -Br 5 1.45 0.70 0.029 10. LP ( 2)Cl 3 / 26. RY*( 2)Al 1 0.75 0.69 0.021 10. LP ( 2)Cl 3 / 42. RY*( 2)Br 5 0.56 2.27 0.032 10. LP ( 2)Cl 3 / 44. RY*( 4)Br 5 0.69 14.35 0.091 10. LP ( 2)Cl 3 / 58. BD*( 1)Al 1 -Br 5 7.06 0.39 0.047 10. LP ( 2)Cl 3 / 59. BD*( 1)Al 1 -Cl 7 5.45 0.31 0.038 10. LP ( 2)Cl 3 / 60. BD*( 1)Al 1 -Cl 8 5.45 0.31 0.038 11. LP ( 3)Cl 3 / 59. BD*( 1)Al 1 -Cl 7 7.54 0.31 0.044 11. LP ( 3)Cl 3 / 60. BD*( 1)Al 1 -Cl 8 7.54 0.31 0.044 12. LP ( 1)Cl 4 / 29. RY*( 1)Al 2 2.92 0.95 0.047 12. LP ( 1)Cl 4 / 30. RY*( 2)Al 2 1.81 1.00 0.038 12. LP ( 1)Cl 4 / 32. RY*( 4)Al 2 0.65 4.82 0.050 12. LP ( 1)Cl 4 / 62. BD*( 1)Al 2 -Br 6 1.45 0.70 0.029 13. LP ( 2)Cl 4 / 30. RY*( 2)Al 2 0.75 0.69 0.021 13. LP ( 2)Cl 4 / 46. RY*( 2)Br 6 0.56 2.27 0.032 13. LP ( 2)Cl 4 / 48. RY*( 4)Br 6 0.69 14.35 0.091 13. LP ( 2)Cl 4 / 62. BD*( 1)Al 2 -Br 6 7.06 0.39 0.047 13. LP ( 2)Cl 4 / 63. BD*( 1)Al 2 -Cl 7 5.45 0.31 0.038 13. LP ( 2)Cl 4 / 64. BD*( 1)Al 2 -Cl 8 5.45 0.31 0.038 14. LP ( 3)Cl 4 / 63. BD*( 1)Al 2 -Cl 7 7.54 0.31 0.044 14. LP ( 3)Cl 4 / 64. BD*( 1)Al 2 -Cl 8 7.54 0.31 0.044 15. LP ( 1)Br 5 / 25. RY*( 1)Al 1 4.76 0.95 0.060 15. LP ( 1)Br 5 / 26. RY*( 2)Al 1 1.08 0.99 0.029 15. LP ( 1)Br 5 / 28. RY*( 4)Al 1 0.83 4.82 0.057 15. LP ( 1)Br 5 / 36. RY*( 4)Cl 3 0.54 6.78 0.054 15. LP ( 1)Br 5 / 42. RY*( 2)Br 5 0.71 2.58 0.038 15. LP ( 1)Br 5 / 43. RY*( 3)Br 5 0.55 4.59 0.045 15. LP ( 1)Br 5 / 44. RY*( 4)Br 5 0.96 14.65 0.107 15. LP ( 1)Br 5 / 57. BD*( 1)Al 1 -Cl 3 1.45 0.72 0.029 16. LP ( 2)Br 5 / 26. RY*( 2)Al 1 0.60 0.67 0.018 16. LP ( 2)Br 5 / 32. RY*( 4)Al 2 0.57 4.49 0.046 16. LP ( 2)Br 5 / 36. RY*( 4)Cl 3 0.58 6.45 0.055 16. LP ( 2)Br 5 / 57. BD*( 1)Al 1 -Cl 3 7.28 0.39 0.048 16. LP ( 2)Br 5 / 59. BD*( 1)Al 1 -Cl 7 5.17 0.29 0.035 16. LP ( 2)Br 5 / 60. BD*( 1)Al 1 -Cl 8 5.17 0.29 0.035 17. LP ( 3)Br 5 / 59. BD*( 1)Al 1 -Cl 7 7.16 0.29 0.042 17. LP ( 3)Br 5 / 60. BD*( 1)Al 1 -Cl 8 7.16 0.29 0.042 18. LP ( 1)Br 6 / 29. RY*( 1)Al 2 4.76 0.95 0.060 18. LP ( 1)Br 6 / 30. RY*( 2)Al 2 1.08 0.99 0.029 18. LP ( 1)Br 6 / 32. RY*( 4)Al 2 0.83 4.82 0.057 18. LP ( 1)Br 6 / 40. RY*( 4)Cl 4 0.54 6.78 0.054 18. LP ( 1)Br 6 / 46. RY*( 2)Br 6 0.71 2.58 0.038 18. LP ( 1)Br 6 / 47. RY*( 3)Br 6 0.55 4.59 0.045 18. LP ( 1)Br 6 / 48. RY*( 4)Br 6 0.96 14.65 0.107 18. LP ( 1)Br 6 / 61. BD*( 1)Al 2 -Cl 4 1.45 0.72 0.029 19. LP ( 2)Br 6 / 28. RY*( 4)Al 1 0.57 4.49 0.046 19. LP ( 2)Br 6 / 30. RY*( 2)Al 2 0.60 0.67 0.018 19. LP ( 2)Br 6 / 40. RY*( 4)Cl 4 0.58 6.45 0.055 19. LP ( 2)Br 6 / 61. BD*( 1)Al 2 -Cl 4 7.28 0.39 0.048 19. LP ( 2)Br 6 / 63. BD*( 1)Al 2 -Cl 7 5.17 0.29 0.035 19. LP ( 2)Br 6 / 64. BD*( 1)Al 2 -Cl 8 5.17 0.29 0.035 20. LP ( 3)Br 6 / 63. BD*( 1)Al 2 -Cl 7 7.16 0.29 0.042 20. LP ( 3)Br 6 / 64. BD*( 1)Al 2 -Cl 8 7.16 0.29 0.042 21. LP ( 1)Cl 7 / 27. RY*( 3)Al 1 0.96 0.80 0.025 21. LP ( 1)Cl 7 / 31. RY*( 3)Al 2 0.96 0.80 0.025 22. LP ( 2)Cl 7 / 57. BD*( 1)Al 1 -Cl 3 3.67 0.45 0.037 22. LP ( 2)Cl 7 / 58. BD*( 1)Al 1 -Br 5 3.28 0.44 0.034 22. LP ( 2)Cl 7 / 61. BD*( 1)Al 2 -Cl 4 3.67 0.45 0.037 22. LP ( 2)Cl 7 / 62. BD*( 1)Al 2 -Br 6 3.28 0.44 0.034 23. LP ( 1)Cl 8 / 27. RY*( 3)Al 1 0.96 0.80 0.025 23. LP ( 1)Cl 8 / 31. RY*( 3)Al 2 0.96 0.80 0.025 24. LP ( 2)Cl 8 / 57. BD*( 1)Al 1 -Cl 3 3.67 0.45 0.037 24. LP ( 2)Cl 8 / 58. BD*( 1)Al 1 -Br 5 3.28 0.44 0.034 24. LP ( 2)Cl 8 / 61. BD*( 1)Al 2 -Cl 4 3.67 0.45 0.037 24. LP ( 2)Cl 8 / 62. BD*( 1)Al 2 -Br 6 3.28 0.44 0.034 59. BD*( 1)Al 1 -Cl 7 / 26. RY*( 2)Al 1 0.63 0.38 0.046 59. BD*( 1)Al 1 -Cl 7 / 28. RY*( 4)Al 1 1.04 4.20 0.201 59. BD*( 1)Al 1 -Cl 7 / 32. RY*( 4)Al 2 0.84 4.20 0.180 59. BD*( 1)Al 1 -Cl 7 / 49. RY*( 1)Cl 7 0.96 1.13 0.101 59. BD*( 1)Al 1 -Cl 7 / 50. RY*( 2)Cl 7 2.11 4.65 0.302 59. BD*( 1)Al 1 -Cl 7 / 52. RY*( 4)Cl 7 1.94 4.03 0.269 59. BD*( 1)Al 1 -Cl 7 / 58. BD*( 1)Al 1 -Br 5 0.63 0.08 0.018 60. BD*( 1)Al 1 -Cl 8 / 26. RY*( 2)Al 1 0.63 0.38 0.046 60. BD*( 1)Al 1 -Cl 8 / 28. RY*( 4)Al 1 1.04 4.20 0.201 60. BD*( 1)Al 1 -Cl 8 / 32. RY*( 4)Al 2 0.84 4.20 0.180 60. BD*( 1)Al 1 -Cl 8 / 53. RY*( 1)Cl 8 0.96 1.13 0.101 60. BD*( 1)Al 1 -Cl 8 / 54. RY*( 2)Cl 8 2.11 4.65 0.302 60. BD*( 1)Al 1 -Cl 8 / 56. RY*( 4)Cl 8 1.94 4.03 0.269 60. BD*( 1)Al 1 -Cl 8 / 58. BD*( 1)Al 1 -Br 5 0.63 0.08 0.018 63. BD*( 1)Al 2 -Cl 7 / 28. RY*( 4)Al 1 0.84 4.20 0.180 63. BD*( 1)Al 2 -Cl 7 / 30. RY*( 2)Al 2 0.63 0.38 0.046 63. BD*( 1)Al 2 -Cl 7 / 32. RY*( 4)Al 2 1.04 4.20 0.201 63. BD*( 1)Al 2 -Cl 7 / 49. RY*( 1)Cl 7 0.96 1.13 0.101 63. BD*( 1)Al 2 -Cl 7 / 50. RY*( 2)Cl 7 2.11 4.65 0.302 63. BD*( 1)Al 2 -Cl 7 / 52. RY*( 4)Cl 7 1.94 4.03 0.269 63. BD*( 1)Al 2 -Cl 7 / 62. BD*( 1)Al 2 -Br 6 0.63 0.08 0.018 64. BD*( 1)Al 2 -Cl 8 / 28. RY*( 4)Al 1 0.84 4.20 0.180 64. BD*( 1)Al 2 -Cl 8 / 30. RY*( 2)Al 2 0.63 0.38 0.046 64. BD*( 1)Al 2 -Cl 8 / 32. RY*( 4)Al 2 1.04 4.20 0.201 64. BD*( 1)Al 2 -Cl 8 / 53. RY*( 1)Cl 8 0.96 1.13 0.101 64. BD*( 1)Al 2 -Cl 8 / 54. RY*( 2)Cl 8 2.11 4.65 0.302 64. BD*( 1)Al 2 -Cl 8 / 56. RY*( 4)Cl 8 1.94 4.03 0.269 64. BD*( 1)Al 2 -Cl 8 / 62. BD*( 1)Al 2 -Br 6 0.63 0.08 0.018 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Cl 3 1.96643 -0.60072 59(g),60(g),58(g) 2. BD ( 1)Al 1 -Br 5 1.95775 -0.54698 59(g),60(g),57(g) 3. BD ( 1)Al 1 -Cl 7 1.96288 -0.58769 60(g),57(g),64(v),58(g) 62(v),61(v),59(g) 4. BD ( 1)Al 1 -Cl 8 1.96288 -0.58769 59(g),57(g),63(v),58(g) 62(v),61(v),60(g) 5. BD ( 1)Al 2 -Cl 4 1.96643 -0.60072 63(g),64(g),62(g) 6. BD ( 1)Al 2 -Br 6 1.95775 -0.54698 63(g),64(g),61(g) 7. BD ( 1)Al 2 -Cl 7 1.96288 -0.58769 64(g),61(g),60(v),62(g) 58(v),57(v),63(g) 8. BD ( 1)Al 2 -Cl 8 1.96288 -0.58769 63(g),61(g),59(v),62(g) 58(v),57(v),64(g) 9. LP ( 1)Cl 3 1.97936 -0.65876 25(v),26(v),58(v),28(v) 10. LP ( 2)Cl 3 1.93167 -0.34650 58(v),59(v),60(v),26(v) 44(r),42(r) 11. LP ( 3)Cl 3 1.92037 -0.34806 59(v),60(v) 12. LP ( 1)Cl 4 1.97936 -0.65876 29(v),30(v),62(v),32(v) 13. LP ( 2)Cl 4 1.93167 -0.34650 62(v),63(v),64(v),30(v) 48(r),46(r) 14. LP ( 3)Cl 4 1.92037 -0.34806 63(v),64(v) 15. LP ( 1)Br 5 1.97818 -0.65402 25(v),57(v),26(v),44(g) 28(v),42(g),43(g),36(r) 16. LP ( 2)Br 5 1.93005 -0.32478 57(v),59(v),60(v),26(v) 36(r),32(r) 17. LP ( 3)Br 5 1.91992 -0.32656 59(v),60(v) 18. LP ( 1)Br 6 1.97818 -0.65402 29(v),61(v),30(v),48(g) 32(v),46(g),47(g),40(r) 19. LP ( 2)Br 6 1.93005 -0.32478 61(v),63(v),64(v),30(v) 40(r),28(r) 20. LP ( 3)Br 6 1.91992 -0.32656 63(v),64(v) 21. LP ( 1)Cl 7 1.98087 -0.60786 27(v),31(v) 22. LP ( 2)Cl 7 1.95597 -0.39322 57(v),61(v),58(v),62(v) 23. LP ( 1)Cl 8 1.98087 -0.60786 27(v),31(v) 24. LP ( 2)Cl 8 1.95597 -0.39322 57(v),61(v),58(v),62(v) 25. RY*( 1)Al 1 0.01578 0.29533 26. RY*( 2)Al 1 0.00793 0.34044 27. RY*( 3)Al 1 0.00463 0.19352 28. RY*( 4)Al 1 0.00044 4.16155 29. RY*( 1)Al 2 0.01578 0.29533 30. RY*( 2)Al 2 0.00793 0.34044 31. RY*( 3)Al 2 0.00463 0.19352 32. RY*( 4)Al 2 0.00044 4.16155 33. RY*( 1)Cl 3 0.00021 2.10818 34. RY*( 2)Cl 3 0.00007 0.71515 35. RY*( 3)Cl 3 0.00004 0.92207 36. RY*( 4)Cl 3 0.00004 6.12779 37. RY*( 1)Cl 4 0.00021 2.10818 38. RY*( 2)Cl 4 0.00007 0.71515 39. RY*( 3)Cl 4 0.00004 0.92207 40. RY*( 4)Cl 4 0.00004 6.12779 41. RY*( 1)Br 5 0.00015 0.53138 42. RY*( 2)Br 5 0.00013 1.92808 43. RY*( 3)Br 5 0.00007 3.93891 44. RY*( 4)Br 5 0.00002 13.99873 45. RY*( 1)Br 6 0.00015 0.53138 46. RY*( 2)Br 6 0.00013 1.92808 47. RY*( 3)Br 6 0.00007 3.93891 48. RY*( 4)Br 6 0.00002 13.99873 49. RY*( 1)Cl 7 0.00031 1.09788 50. RY*( 2)Cl 7 0.00026 4.61591 51. RY*( 3)Cl 7 0.00011 0.74222 52. RY*( 4)Cl 7 0.00007 3.99231 53. RY*( 1)Cl 8 0.00031 1.09788 54. RY*( 2)Cl 8 0.00026 4.61591 55. RY*( 3)Cl 8 0.00011 0.74222 56. RY*( 4)Cl 8 0.00007 3.99231 57. BD*( 1)Al 1 -Cl 3 0.09443 0.06109 58. BD*( 1)Al 1 -Br 5 0.08597 0.04303 59. BD*( 1)Al 1 -Cl 7 0.17152 -0.03608 63(g),60(g),64(v),50(g) 52(g),28(g),49(g),32(v) 26(g) 60. BD*( 1)Al 1 -Cl 8 0.17152 -0.03608 64(g),59(g),63(v),54(g) 56(g),28(g),53(g),32(v) 26(g) 61. BD*( 1)Al 2 -Cl 4 0.09443 0.06109 62. BD*( 1)Al 2 -Br 6 0.08597 0.04303 63. BD*( 1)Al 2 -Cl 7 0.17152 -0.03608 59(g),64(g),60(v),50(g) 52(g),32(g),49(g),28(v) 30(g) 64. BD*( 1)Al 2 -Cl 8 0.17152 -0.03608 60(g),63(g),59(v),54(g) 56(g),32(g),53(g),28(v) 30(g) ------------------------------- Total Lewis 162.89264 ( 99.3248%) Valence non-Lewis 1.04688 ( 0.6383%) Rydberg non-Lewis 0.06048 ( 0.0369%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1114. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000052772 -0.000080350 0.000000000 2 13 -0.000052772 0.000080350 0.000000000 3 17 -0.000005136 0.000006760 0.000000000 4 17 0.000005136 -0.000006760 0.000000000 5 35 -0.000019404 0.000007982 0.000000000 6 35 0.000019404 -0.000007982 0.000000000 7 17 0.000000000 0.000000000 0.000020052 8 17 0.000000000 0.000000000 -0.000020052 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080350 RMS 0.000029091 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000064305 RMS 0.000026386 Search for a local minimum. Step number 1 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.10005 0.10005 0.10991 0.10991 Eigenvalues --- 0.11282 0.11826 0.12310 0.12310 0.12405 Eigenvalues --- 0.12439 0.12439 0.16681 0.17718 0.18188 Eigenvalues --- 0.20070 0.20070 0.25000 RFO step: Lambda=-1.27424849D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00020711 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.14D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11994 0.00000 0.00000 0.00002 0.00002 4.11996 R2 4.41168 0.00000 0.00000 -0.00005 -0.00005 4.41163 R3 4.57602 -0.00002 0.00000 -0.00018 -0.00018 4.57584 R4 4.57602 -0.00002 0.00000 -0.00018 -0.00018 4.57584 R5 4.11994 0.00000 0.00000 0.00002 0.00002 4.11996 R6 4.41168 0.00000 0.00000 -0.00005 -0.00005 4.41163 R7 4.57602 -0.00002 0.00000 -0.00018 -0.00018 4.57584 R8 4.57602 -0.00002 0.00000 -0.00018 -0.00018 4.57584 A1 2.16439 -0.00003 0.00000 -0.00020 -0.00020 2.16419 A2 1.91003 -0.00001 0.00000 -0.00003 -0.00003 1.91000 A3 1.91003 -0.00001 0.00000 -0.00003 -0.00003 1.91000 A4 1.93600 0.00000 0.00000 0.00007 0.00007 1.93607 A5 1.93600 0.00000 0.00000 0.00007 0.00007 1.93607 A6 1.49021 0.00006 0.00000 0.00030 0.00030 1.49050 A7 2.16439 -0.00003 0.00000 -0.00020 -0.00020 2.16419 A8 1.91003 -0.00001 0.00000 -0.00003 -0.00003 1.91000 A9 1.91003 -0.00001 0.00000 -0.00003 -0.00003 1.91000 A10 1.93600 0.00000 0.00000 0.00007 0.00007 1.93607 A11 1.93600 0.00000 0.00000 0.00007 0.00007 1.93607 A12 1.49021 0.00006 0.00000 0.00030 0.00030 1.49050 A13 1.65138 -0.00006 0.00000 -0.00030 -0.00030 1.65109 A14 1.65138 -0.00006 0.00000 -0.00030 -0.00030 1.65109 D1 1.90236 0.00001 0.00000 0.00007 0.00007 1.90243 D2 -1.93127 -0.00003 0.00000 -0.00019 -0.00019 -1.93146 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -1.90236 -0.00001 0.00000 -0.00007 -0.00007 -1.90243 D5 1.93127 0.00003 0.00000 0.00019 0.00019 1.93146 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 1.90236 0.00001 0.00000 0.00007 0.00007 1.90243 D8 -1.93127 -0.00003 0.00000 -0.00019 -0.00019 -1.93146 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -1.90236 -0.00001 0.00000 -0.00007 -0.00007 -1.90243 D11 1.93127 0.00003 0.00000 0.00019 0.00019 1.93146 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.000497 0.001800 YES RMS Displacement 0.000207 0.001200 YES Predicted change in Energy=-6.371570D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.1802 -DE/DX = 0.0 ! ! R2 R(1,5) 2.3346 -DE/DX = 0.0 ! ! R3 R(1,7) 2.4215 -DE/DX = 0.0 ! ! R4 R(1,8) 2.4215 -DE/DX = 0.0 ! ! R5 R(2,4) 2.1802 -DE/DX = 0.0 ! ! R6 R(2,6) 2.3346 -DE/DX = 0.0 ! ! R7 R(2,7) 2.4215 -DE/DX = 0.0 ! ! R8 R(2,8) 2.4215 -DE/DX = 0.0 ! ! A1 A(3,1,5) 124.0101 -DE/DX = 0.0 ! ! A2 A(3,1,7) 109.4367 -DE/DX = 0.0 ! ! A3 A(3,1,8) 109.4367 -DE/DX = 0.0 ! ! A4 A(5,1,7) 110.9245 -DE/DX = 0.0 ! ! A5 A(5,1,8) 110.9245 -DE/DX = 0.0 ! ! A6 A(7,1,8) 85.3827 -DE/DX = 0.0001 ! ! A7 A(4,2,6) 124.0101 -DE/DX = 0.0 ! ! A8 A(4,2,7) 109.4367 -DE/DX = 0.0 ! ! A9 A(4,2,8) 109.4367 -DE/DX = 0.0 ! ! A10 A(6,2,7) 110.9245 -DE/DX = 0.0 ! ! A11 A(6,2,8) 110.9245 -DE/DX = 0.0 ! ! A12 A(7,2,8) 85.3827 -DE/DX = 0.0001 ! ! A13 A(1,7,2) 94.6173 -DE/DX = -0.0001 ! ! A14 A(1,8,2) 94.6173 -DE/DX = -0.0001 ! ! D1 D(3,1,7,2) 108.9975 -DE/DX = 0.0 ! ! D2 D(5,1,7,2) -110.6536 -DE/DX = 0.0 ! ! D3 D(8,1,7,2) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,8,2) -108.9975 -DE/DX = 0.0 ! ! D5 D(5,1,8,2) 110.6536 -DE/DX = 0.0 ! ! D6 D(7,1,8,2) 0.0 -DE/DX = 0.0 ! ! D7 D(4,2,7,1) 108.9975 -DE/DX = 0.0 ! ! D8 D(6,2,7,1) -110.6536 -DE/DX = 0.0 ! ! D9 D(8,2,7,1) 0.0 -DE/DX = 0.0 ! ! D10 D(4,2,8,1) -108.9975 -DE/DX = 0.0 ! ! D11 D(6,2,8,1) 110.6536 -DE/DX = 0.0 ! ! D12 D(7,2,8,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.638754 1.661295 0.000000 2 13 0 0.638754 -1.661295 0.000000 3 17 0 -2.807432 1.884939 0.000000 4 17 0 2.807432 -1.884939 0.000000 5 35 0 0.858683 3.452342 0.000000 6 35 0 -0.858683 -3.452342 0.000000 7 17 0 0.000000 0.000000 1.641912 8 17 0 0.000000 0.000000 -1.641912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.559724 0.000000 3 Cl 2.180179 4.944894 0.000000 4 Cl 4.944894 2.180179 6.763037 0.000000 5 Br 2.334559 5.118364 3.987123 5.681918 0.000000 6 Br 5.118364 2.334559 5.681918 3.987123 7.115055 7 Cl 2.421525 2.421525 3.759061 3.759061 3.918147 8 Cl 2.421525 2.421525 3.759061 3.759061 3.918147 6 7 8 6 Br 0.000000 7 Cl 3.918147 0.000000 8 Cl 3.918147 3.283824 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.779862 0.000000 2 13 0 0.000000 -1.779862 0.000000 3 17 0 -1.943949 2.766899 0.000000 4 17 0 1.943949 -2.766899 0.000000 5 35 0 2.040452 2.914199 0.000000 6 35 0 -2.040452 -2.914199 0.000000 7 17 0 0.000000 0.000000 1.641912 8 17 0 0.000000 0.000000 -1.641912 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5761722 0.2047561 0.1702619 1|1| IMPERIAL COLLEGE-SKCH-135-015|FOpt|RB3LYP|Gen|Al2Br2Cl4|AK7317|16 -May-2019|0||# opt freq b3lyp/gen pop=(nbo,full) geom=connectivity pse udo=read gfinput||Aluminium opt and freq||0,1|Al,-0.63875418,1.6612952 3,0.|Al,0.63875418,-1.66129523,0.|Cl,-2.80743198,1.88493859,0.|Cl,2.80 743198,-1.88493859,0.|Br,0.85868252,3.45234189,0.|Br,-0.85868252,-3.45 234189,0.|Cl,0.,0.,1.641912|Cl,0.,0.,-1.641912||Version=EM64W-G09RevD. 01|State=1-AG|HF=-90.4728795|RMSD=5.138e-009|RMSF=2.909e-005|Dipole=0. ,0.,0.|Quadrupole=-4.7196145,-0.1081033,4.8277178,1.275194,0.,0.|PG=C0 2H [C2(Cl1.Cl1),SGH(Al2Br2Cl2)]||@ AND ALL THIS SCIENCE I DON'T UNDERSTAND IT'S JUST MY JOB FIVE DAYS A WEEK -- ELTON JOHN, "ROCKET MAN" Job cpu time: 0 days 0 hours 0 minutes 19.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 16 17:23:34 2019. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq ------------------------------------------------------------------ 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=7,6=2,11=2,14=-4,16=1,17=8,24=10,25=1,30=1,67=1,70=2,71=2,74=-5,82=7,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ak7317\3rdyearlab\AK_al_trans_initial_opt_and_freq.chk" ---------------------- Aluminium opt and freq ---------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Al,0,-0.63875418,1.66129523,0. Al,0,0.63875418,-1.66129523,0. Cl,0,-2.80743198,1.88493859,0. Cl,0,2.80743198,-1.88493859,0. Br,0,0.85868252,3.45234189,0. Br,0,-0.85868252,-3.45234189,0. Cl,0,0.,0.,1.641912 Cl,0,0.,0.,-1.641912 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.1802 calculate D2E/DX2 analytically ! ! R2 R(1,5) 2.3346 calculate D2E/DX2 analytically ! ! R3 R(1,7) 2.4215 calculate D2E/DX2 analytically ! ! R4 R(1,8) 2.4215 calculate D2E/DX2 analytically ! ! R5 R(2,4) 2.1802 calculate D2E/DX2 analytically ! ! R6 R(2,6) 2.3346 calculate D2E/DX2 analytically ! ! R7 R(2,7) 2.4215 calculate D2E/DX2 analytically ! ! R8 R(2,8) 2.4215 calculate D2E/DX2 analytically ! ! A1 A(3,1,5) 124.0101 calculate D2E/DX2 analytically ! ! A2 A(3,1,7) 109.4367 calculate D2E/DX2 analytically ! ! A3 A(3,1,8) 109.4367 calculate D2E/DX2 analytically ! ! A4 A(5,1,7) 110.9245 calculate D2E/DX2 analytically ! ! A5 A(5,1,8) 110.9245 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 85.3827 calculate D2E/DX2 analytically ! ! A7 A(4,2,6) 124.0101 calculate D2E/DX2 analytically ! ! A8 A(4,2,7) 109.4367 calculate D2E/DX2 analytically ! ! A9 A(4,2,8) 109.4367 calculate D2E/DX2 analytically ! ! A10 A(6,2,7) 110.9245 calculate D2E/DX2 analytically ! ! A11 A(6,2,8) 110.9245 calculate D2E/DX2 analytically ! ! A12 A(7,2,8) 85.3827 calculate D2E/DX2 analytically ! ! A13 A(1,7,2) 94.6173 calculate D2E/DX2 analytically ! ! A14 A(1,8,2) 94.6173 calculate D2E/DX2 analytically ! ! D1 D(3,1,7,2) 108.9975 calculate D2E/DX2 analytically ! ! D2 D(5,1,7,2) -110.6536 calculate D2E/DX2 analytically ! ! D3 D(8,1,7,2) 0.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,8,2) -108.9975 calculate D2E/DX2 analytically ! ! D5 D(5,1,8,2) 110.6536 calculate D2E/DX2 analytically ! ! D6 D(7,1,8,2) 0.0 calculate D2E/DX2 analytically ! ! D7 D(4,2,7,1) 108.9975 calculate D2E/DX2 analytically ! ! D8 D(6,2,7,1) -110.6536 calculate D2E/DX2 analytically ! ! D9 D(8,2,7,1) 0.0 calculate D2E/DX2 analytically ! ! D10 D(4,2,8,1) -108.9975 calculate D2E/DX2 analytically ! ! D11 D(6,2,8,1) 110.6536 calculate D2E/DX2 analytically ! ! D12 D(7,2,8,1) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.638754 1.661295 0.000000 2 13 0 0.638754 -1.661295 0.000000 3 17 0 -2.807432 1.884939 0.000000 4 17 0 2.807432 -1.884939 0.000000 5 35 0 0.858683 3.452342 0.000000 6 35 0 -0.858683 -3.452342 0.000000 7 17 0 0.000000 0.000000 1.641912 8 17 0 0.000000 0.000000 -1.641912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.559724 0.000000 3 Cl 2.180179 4.944894 0.000000 4 Cl 4.944894 2.180179 6.763037 0.000000 5 Br 2.334559 5.118364 3.987123 5.681918 0.000000 6 Br 5.118364 2.334559 5.681918 3.987123 7.115055 7 Cl 2.421525 2.421525 3.759061 3.759061 3.918147 8 Cl 2.421525 2.421525 3.759061 3.759061 3.918147 6 7 8 6 Br 0.000000 7 Cl 3.918147 0.000000 8 Cl 3.918147 3.283824 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.779862 0.000000 2 13 0 0.000000 -1.779862 0.000000 3 17 0 -1.943949 2.766899 0.000000 4 17 0 1.943949 -2.766899 0.000000 5 35 0 2.040452 2.914199 0.000000 6 35 0 -2.040452 -2.914199 0.000000 7 17 0 0.000000 0.000000 1.641912 8 17 0 0.000000 0.000000 -1.641912 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5761722 0.2047561 0.1702619 Basis read from chk: "\\icnas1.cc.ic.ac.uk\ak7317\3rdyearlab\AK_al_trans_initial _opt_and_freq.chk" (5D, 7F) Pseudo-potential data read from chk file. AO basis set in the form of general basis input (Overlap normalization): 1 0 S 2 1.00 0.000000000000 0.9615000000D+00 -0.5021546193D+00 0.1819000000D+00 0.1234254747D+01 S 1 1.00 0.000000000000 0.6570000000D-01 0.1000000000D+01 P 2 1.00 0.000000000000 0.1928000000D+01 -0.7125840059D-01 0.2013000000D+00 0.1016296608D+01 P 1 1.00 0.000000000000 0.5800000000D-01 0.1000000000D+01 **** 2 0 S 2 1.00 0.000000000000 0.9615000000D+00 -0.5021546193D+00 0.1819000000D+00 0.1234254747D+01 S 1 1.00 0.000000000000 0.6570000000D-01 0.1000000000D+01 P 2 1.00 0.000000000000 0.1928000000D+01 -0.7125840059D-01 0.2013000000D+00 0.1016296608D+01 P 1 1.00 0.000000000000 0.5800000000D-01 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 22 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of BG symmetry. There are 10 symmetry adapted cartesian basis functions of AU symmetry. There are 22 symmetry adapted cartesian basis functions of BU symmetry. There are 22 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of BG symmetry. There are 10 symmetry adapted basis functions of AU symmetry. There are 22 symmetry adapted basis functions of BU symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 139.8172965223 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1114. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.17D-02 NBF= 22 10 10 22 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 22 10 10 22 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\ak7317\3rdyearlab\AK_al_trans_initial_opt_and_freq.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AU) (AG) (BG) (BU) (AU) (BG) (AG) (BU) Virtual (AG) (BU) (AU) (BG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BG) (AG) (BU) (AU) (BU) (AG) (AG) (BG) (AU) (BU) (AG) (BG) (BU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (AU) (AG) (BU) (AG) (BU) (AG) Keep R1 ints in memory in symmetry-blocked form, NReq=3087476. 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) = -90.4728794954 A.U. after 1 cycles NFock= 1 Conv=0.31D-08 -V/T= 3.7537 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 64 NBasis= 64 NAE= 24 NBE= 24 NFC= 0 NFV= 0 NROrb= 64 NOA= 24 NOB= 24 NVA= 40 NVB= 40 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1114. LDataN: DoStor=T MaxTD1= 5 Len= 102 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=3056530. There are 15 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 15. 15 vectors produced by pass 0 Test12= 6.40D-15 6.67D-09 XBig12= 1.42D+02 5.85D+00. AX will form 15 AO Fock derivatives at one time. 15 vectors produced by pass 1 Test12= 6.40D-15 6.67D-09 XBig12= 1.37D+01 9.03D-01. 15 vectors produced by pass 2 Test12= 6.40D-15 6.67D-09 XBig12= 1.53D-01 9.66D-02. 15 vectors produced by pass 3 Test12= 6.40D-15 6.67D-09 XBig12= 8.85D-04 6.64D-03. 15 vectors produced by pass 4 Test12= 6.40D-15 6.67D-09 XBig12= 2.46D-06 3.36D-04. 12 vectors produced by pass 5 Test12= 6.40D-15 6.67D-09 XBig12= 2.96D-09 1.25D-05. 5 vectors produced by pass 6 Test12= 6.40D-15 6.67D-09 XBig12= 6.30D-12 6.26D-07. 2 vectors produced by pass 7 Test12= 6.40D-15 6.67D-09 XBig12= 8.05D-15 1.94D-08. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 94 with 15 vectors. Isotropic polarizability for W= 0.000000 102.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AU) (AG) (BG) (BU) (AU) (BG) (AG) (BU) Virtual (AG) (BU) (AU) (BG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BG) (AG) (BU) (AU) (BU) (AG) (AG) (BG) (AU) (BU) (AG) (BG) (BU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (AU) (AG) (BU) (AG) (BU) (AG) The electronic state is 1-AG. 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2S -0.00011 -0.00005 -0.00025 -0.00130 -0.00070 51 3PX 0.00000 0.00000 -0.00004 -0.00015 -0.00001 52 3PY 0.00000 0.00000 -0.00016 -0.00023 -0.00009 53 3PZ 0.00000 0.00000 -0.00003 -0.00013 -0.00001 54 4PX -0.00012 -0.00002 -0.00032 -0.00148 0.00011 55 4PY -0.00028 -0.00015 -0.00166 -0.00283 -0.00162 56 4PZ -0.00015 -0.00002 -0.00022 -0.00188 -0.00011 57 8 Cl 1S 0.00000 0.00000 -0.00005 -0.00011 -0.00008 58 2S -0.00011 -0.00005 -0.00025 -0.00130 -0.00070 59 3PX 0.00000 0.00000 -0.00004 -0.00015 -0.00001 60 3PY 0.00000 0.00000 -0.00016 -0.00023 -0.00009 61 3PZ 0.00000 0.00000 -0.00003 -0.00013 -0.00001 62 4PX -0.00012 -0.00002 -0.00032 -0.00148 0.00011 63 4PY -0.00028 -0.00015 -0.00166 -0.00283 -0.00162 64 4PZ -0.00015 -0.00002 -0.00022 -0.00188 -0.00011 41 42 43 44 45 41 6 Br 1S 0.16641 42 2S 0.32427 1.21915 43 3PX 0.00000 0.00000 0.47953 44 3PY 0.00000 0.00000 0.00000 0.55817 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.58347 46 4PX 0.00000 0.00000 0.27235 0.00000 0.00000 47 4PY 0.00000 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0.73079 50 2S -0.00025 -0.00130 -0.00070 0.45980 0.41747 51 3PX -0.00004 -0.00015 -0.00001 0.00000 0.00000 52 3PY -0.00016 -0.00023 -0.00009 0.00000 0.00000 53 3PZ -0.00003 -0.00013 -0.00001 0.00000 0.00000 54 4PX -0.00032 -0.00148 0.00011 0.00000 0.00000 55 4PY -0.00166 -0.00283 -0.00162 0.00000 0.00000 56 4PZ -0.00022 -0.00188 -0.00011 0.00000 0.00000 57 8 Cl 1S -0.00005 -0.00011 -0.00008 0.00000 0.00009 58 2S -0.00025 -0.00130 -0.00070 0.00009 0.00089 59 3PX -0.00004 -0.00015 -0.00001 0.00000 0.00000 60 3PY -0.00016 -0.00023 -0.00009 0.00000 0.00000 61 3PZ -0.00003 -0.00013 -0.00001 0.00000 -0.00052 62 4PX -0.00032 -0.00148 0.00011 0.00000 0.00000 63 4PY -0.00166 -0.00283 -0.00162 0.00000 0.00000 64 4PZ -0.00022 -0.00188 -0.00011 -0.00089 -0.00499 51 52 53 54 55 51 3PX 0.55860 52 3PY 0.00000 0.45682 53 3PZ 0.00000 0.00000 0.48927 54 4PX 0.37113 0.00000 0.00000 0.60747 55 4PY 0.00000 0.29582 0.00000 0.00000 0.48280 56 4PZ 0.00000 0.00000 0.32969 0.00000 0.00000 57 8 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 58 2S 0.00000 0.00000 -0.00052 0.00000 0.00000 59 3PX 0.00000 0.00000 0.00000 -0.00010 0.00000 60 3PY 0.00000 0.00000 0.00000 0.00000 -0.00014 61 3PZ 0.00000 0.00000 -0.00001 0.00000 0.00000 62 4PX -0.00010 0.00000 0.00000 -0.00155 0.00000 63 4PY 0.00000 -0.00014 0.00000 0.00000 -0.00223 64 4PZ 0.00000 0.00000 -0.00301 0.00000 0.00000 56 57 58 59 60 56 4PZ 0.55053 57 8 Cl 1S -0.00089 0.73079 58 2S -0.00499 0.45980 0.41747 59 3PX 0.00000 0.00000 0.00000 0.55860 60 3PY 0.00000 0.00000 0.00000 0.00000 0.45682 61 3PZ -0.00301 0.00000 0.00000 0.00000 0.00000 62 4PX 0.00000 0.00000 0.00000 0.37113 0.00000 63 4PY 0.00000 0.00000 0.00000 0.00000 0.29582 64 4PZ -0.02187 0.00000 0.00000 0.00000 0.00000 61 62 63 64 61 3PZ 0.48927 62 4PX 0.00000 0.60747 63 4PY 0.00000 0.00000 0.48280 64 4PZ 0.32969 0.00000 0.00000 0.55053 Gross orbital populations: 1 1 1 Al 1S 0.59627 2 2S 0.26654 3 3PX 0.45724 4 3PY 0.33835 5 3PZ 0.25265 6 4PX 0.02594 7 4PY 0.06784 8 4PZ 0.09451 9 2 Al 1S 0.59627 10 2S 0.26654 11 3PX 0.45724 12 3PY 0.33835 13 3PZ 0.25265 14 4PX 0.02594 15 4PY 0.06784 16 4PZ 0.09451 17 3 Cl 1S 1.17537 18 2S 0.81307 19 3PX 0.78700 20 3PY 0.88190 21 3PZ 0.90768 22 4PX 0.82137 23 4PY 0.93348 24 4PZ 0.99382 25 4 Cl 1S 1.17537 26 2S 0.81307 27 3PX 0.78700 28 3PY 0.88190 29 3PZ 0.90768 30 4PX 0.82137 31 4PY 0.93348 32 4PZ 0.99382 33 5 Br 1S 0.48652 34 2S 1.50357 35 3PX 0.82967 36 3PY 0.93502 37 3PZ 0.97316 38 4PX 0.72888 39 4PY 0.84635 40 4PZ 0.93403 41 6 Br 1S 0.48652 42 2S 1.50357 43 3PX 0.82967 44 3PY 0.93502 45 3PZ 0.97316 46 4PX 0.72888 47 4PY 0.84635 48 4PZ 0.93403 49 7 Cl 1S 1.17323 50 2S 0.80395 51 3PX 0.93800 52 3PY 0.79516 53 3PZ 0.84603 54 4PX 1.00357 55 4PY 0.85968 56 4PZ 0.93014 57 8 Cl 1S 1.17323 58 2S 0.80395 59 3PX 0.93800 60 3PY 0.79516 61 3PZ 0.84603 62 4PX 1.00357 63 4PY 0.85968 64 4PZ 0.93014 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 1.263972 -0.067817 0.314892 -0.002923 0.351597 -0.003550 2 Al -0.067817 1.263972 -0.002923 0.314892 -0.003550 0.351597 3 Cl 0.314892 -0.002923 7.041830 0.000000 -0.013922 0.000005 4 Cl -0.002923 0.314892 0.000000 7.041830 0.000005 -0.013922 5 Br 0.351597 -0.003550 -0.013922 0.000005 6.933023 -0.000001 6 Br -0.003550 0.351597 0.000005 -0.013922 -0.000001 6.933023 7 Cl 0.121584 0.121584 -0.013090 -0.013090 -0.014978 -0.014978 8 Cl 0.121584 0.121584 -0.013090 -0.013090 -0.014978 -0.014978 7 8 1 Al 0.121584 0.121584 2 Al 0.121584 0.121584 3 Cl -0.013090 -0.013090 4 Cl -0.013090 -0.013090 5 Br -0.014978 -0.014978 6 Br -0.014978 -0.014978 7 Cl 7.206625 -0.043896 8 Cl -0.043896 7.206625 Mulliken charges: 1 1 Al 0.900660 2 Al 0.900660 3 Cl -0.313702 4 Cl -0.313702 5 Br -0.237197 6 Br -0.237197 7 Cl -0.349761 8 Cl -0.349761 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.900660 2 Al 0.900660 3 Cl -0.313702 4 Cl -0.313702 5 Br -0.237197 6 Br -0.237197 7 Cl -0.349761 8 Cl -0.349761 APT charges: 1 1 Al 1.761211 2 Al 1.761211 3 Cl -0.529456 4 Cl -0.529456 5 Br -0.460812 6 Br -0.460812 7 Cl -0.770943 8 Cl -0.770943 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.761211 2 Al 1.761211 3 Cl -0.529456 4 Cl -0.529456 5 Br -0.460812 6 Br -0.460812 7 Cl -0.770943 8 Cl -0.770943 Electronic spatial extent (au): = 1655.6144 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.8347 YY= -113.5280 ZZ= -104.9412 XY= 3.3511 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.4001 YY= -2.0933 ZZ= 6.4934 XY= 3.3511 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1487.5316 YYYY= -3430.7508 ZZZZ= -554.4122 XXXY= -128.7377 XXXZ= 0.0000 YYYX= -125.5601 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -874.3699 XXZZ= -338.6581 YYZZ= -615.6576 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -55.7231 N-N= 1.398172965223D+02 E-N=-4.583902469639D+02 KE= 3.285476586814D+01 Symmetry AG KE= 9.962965614687D+00 Symmetry BG KE= 6.322353702213D+00 Symmetry AU KE= 5.880608508727D+00 Symmetry BU KE= 1.068883804252D+01 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -0.906412 0.483727 2 (AU)--O -0.881512 0.564773 3 (BU)--O -0.843644 0.526301 4 (AG)--O -0.841884 0.538969 5 (BU)--O -0.798531 0.451474 6 (AG)--O -0.797705 0.457241 7 (BU)--O -0.521539 0.559402 8 (AG)--O -0.498897 0.616838 9 (BG)--O -0.463213 0.744977 10 (AG)--O -0.437273 0.689861 11 (BU)--O -0.434580 0.714128 12 (BU)--O -0.418365 0.753485 13 (AG)--O -0.403517 0.695005 14 (AU)--O -0.402918 0.908375 15 (BG)--O -0.399190 0.874205 16 (BU)--O -0.383031 0.810150 17 (AU)--O -0.363820 0.805673 18 (AG)--O -0.358731 0.822168 19 (BG)--O -0.356963 0.867752 20 (BU)--O -0.356565 0.840384 21 (AU)--O -0.337676 0.661483 22 (BG)--O -0.334368 0.674243 23 (AG)--O -0.334321 0.677675 24 (BU)--O -0.333094 0.689094 25 (AG)--V -0.120325 0.802742 26 (BU)--V -0.097357 0.900122 27 (AU)--V -0.069976 0.586727 28 (BG)--V -0.012581 0.738300 29 (BU)--V -0.012506 0.636722 30 (AG)--V -0.006508 0.713330 31 (BU)--V 0.015925 0.664044 32 (AG)--V 0.028432 0.654170 33 (BU)--V 0.139151 0.566536 34 (BG)--V 0.149465 0.507907 35 (AU)--V 0.162844 0.578928 36 (BU)--V 0.167682 0.721796 37 (AG)--V 0.183008 0.663995 38 (AG)--V 0.199296 0.712764 39 (BG)--V 0.488822 1.266655 40 (AG)--V 0.490119 1.179109 41 (BU)--V 0.492108 1.168131 42 (AU)--V 0.503850 1.210135 43 (BU)--V 0.532839 1.206423 44 (AG)--V 0.534075 1.218759 45 (AG)--V 0.609278 1.570701 46 (BG)--V 0.639845 1.579163 47 (AU)--V 0.681931 1.643423 48 (BU)--V 0.685854 1.646662 49 (AG)--V 0.708157 1.655241 50 (BG)--V 0.713275 1.714150 51 (BU)--V 0.734721 1.651058 52 (AG)--V 0.737548 1.666537 53 (BU)--V 0.751591 1.756128 54 (BU)--V 0.766206 1.741634 55 (BG)--V 0.800034 1.764439 56 (AU)--V 0.801261 1.769981 57 (AG)--V 3.532299 1.272547 58 (BU)--V 6.208039 1.901351 59 (AU)--V 6.746570 2.712090 60 (AG)--V 7.101423 2.765365 61 (BU)--V 7.992490 2.638419 62 (AG)--V 10.037383 3.309823 63 (BU)--V 18.748030 4.335791 64 (AG)--V 18.960687 4.357660 Total kinetic energy from orbitals= 3.285476586814D+01 Exact polarizability: 123.333 11.781 121.041 0.000 0.000 63.571 Approx polarizability: 184.273 15.961 140.255 0.000 0.000 86.681 ******************************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: Aluminium opt and freq Storage needed: 12574 in NPA, 16648 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Val( 3S) 0.70865 -0.20919 2 Al 1 S Ryd( 4S) 0.00067 4.23498 3 Al 1 px Val( 3p) 0.35006 -0.00059 4 Al 1 px Ryd( 4p) 0.01418 0.28163 5 Al 1 py Val( 3p) 0.32528 -0.04920 6 Al 1 py Ryd( 4p) 0.00766 0.26261 7 Al 1 pz Val( 3p) 0.30026 -0.09247 8 Al 1 pz Ryd( 4p) 0.00370 0.19310 9 Al 2 S Val( 3S) 0.70865 -0.20919 10 Al 2 S Ryd( 4S) 0.00067 4.23498 11 Al 2 px Val( 3p) 0.35006 -0.00059 12 Al 2 px Ryd( 4p) 0.01418 0.28163 13 Al 2 py Val( 3p) 0.32528 -0.04920 14 Al 2 py Ryd( 4p) 0.00766 0.26261 15 Al 2 pz Val( 3p) 0.30026 -0.09247 16 Al 2 pz Ryd( 4p) 0.00370 0.19310 17 Cl 3 S Val( 3S) 1.90205 -0.76960 18 Cl 3 S Ryd( 4S) 0.00006 7.33285 19 Cl 3 px Val( 3p) 1.75894 -0.36544 20 Cl 3 px Ryd( 4p) 0.00026 0.88984 21 Cl 3 py Val( 3p) 1.88398 -0.34911 22 Cl 3 py Ryd( 4p) 0.00011 0.93570 23 Cl 3 pz Val( 3p) 1.92035 -0.34802 24 Cl 3 pz Ryd( 4p) 0.00009 0.71512 25 Cl 4 S Val( 3S) 1.90205 -0.76960 26 Cl 4 S Ryd( 4S) 0.00006 7.33285 27 Cl 4 px Val( 3p) 1.75894 -0.36544 28 Cl 4 px Ryd( 4p) 0.00026 0.88984 29 Cl 4 py Val( 3p) 1.88398 -0.34911 30 Cl 4 py Ryd( 4p) 0.00011 0.93570 31 Cl 4 pz Val( 3p) 1.92035 -0.34802 32 Cl 4 pz Ryd( 4p) 0.00009 0.71512 33 Br 5 S Val( 4S) 1.90268 -0.73175 34 Br 5 S Ryd( 5S) 0.00003 18.55982 35 Br 5 px Val( 4p) 1.69839 -0.33675 36 Br 5 px Ryd( 5p) 0.00040 0.60878 37 Br 5 py Val( 4p) 1.85334 -0.32578 38 Br 5 py Ryd( 5p) 0.00021 0.69852 39 Br 5 pz Val( 4p) 1.91985 -0.32649 40 Br 5 pz Ryd( 5p) 0.00022 0.53131 41 Br 6 S Val( 4S) 1.90268 -0.73175 42 Br 6 S Ryd( 5S) 0.00003 18.55982 43 Br 6 px Val( 4p) 1.69839 -0.33675 44 Br 6 px Ryd( 5p) 0.00040 0.60878 45 Br 6 py Val( 4p) 1.85334 -0.32578 46 Br 6 py Ryd( 5p) 0.00021 0.69852 47 Br 6 pz Val( 4p) 1.91985 -0.32649 48 Br 6 pz Ryd( 5p) 0.00022 0.53131 49 Cl 7 S Val( 3S) 1.88221 -0.81464 50 Cl 7 S Ryd( 4S) 0.00021 7.72301 51 Cl 7 px Val( 3p) 1.95592 -0.39324 52 Cl 7 px Ryd( 4p) 0.00017 0.71769 53 Cl 7 py Val( 3p) 1.75476 -0.40720 54 Cl 7 py Ryd( 4p) 0.00030 1.12238 55 Cl 7 pz Val( 3p) 1.85483 -0.41292 56 Cl 7 pz Ryd( 4p) 0.00020 0.88366 57 Cl 8 S Val( 3S) 1.88221 -0.81464 58 Cl 8 S Ryd( 4S) 0.00021 7.72301 59 Cl 8 px Val( 3p) 1.95592 -0.39324 60 Cl 8 px Ryd( 4p) 0.00017 0.71769 61 Cl 8 py Val( 3p) 1.75476 -0.40720 62 Cl 8 py Ryd( 4p) 0.00030 1.12238 63 Cl 8 pz Val( 3p) 1.85483 -0.41292 64 Cl 8 pz Ryd( 4p) 0.00020 0.88366 [116 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.28954 10.00000 1.68425 0.02621 11.71046 Al 2 1.28954 10.00000 1.68425 0.02621 11.71046 Cl 3 -0.46582 10.00000 7.46531 0.00051 17.46582 Cl 4 -0.46582 10.00000 7.46531 0.00051 17.46582 Br 5 -0.37511 28.00000 7.37425 0.00086 35.37511 Br 6 -0.37511 28.00000 7.37425 0.00086 35.37511 Cl 7 -0.44861 10.00000 7.44773 0.00088 17.44861 Cl 8 -0.44861 10.00000 7.44773 0.00088 17.44861 ======================================================================= * Total * 0.00000 116.00000 47.94306 0.05694 164.00000 Natural Population -------------------------------------------------------- Effective Core 116.00000 Valence 47.94306 ( 99.8814% of 48) Natural Minimal Basis 163.94306 ( 99.9653% of 164) Natural Rydberg Basis 0.05694 ( 0.0347% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.71)3p( 0.98)4p( 0.03) Al 2 [core]3S( 0.71)3p( 0.98)4p( 0.03) Cl 3 [core]3S( 1.90)3p( 5.56) Cl 4 [core]3S( 1.90)3p( 5.56) Br 5 [core]4S( 1.90)4p( 5.47) Br 6 [core]4S( 1.90)4p( 5.47) Cl 7 [core]3S( 1.88)3p( 5.57) Cl 8 [core]3S( 1.88)3p( 5.57) 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) 1.90 162.89264 1.10736 0 8 0 16 0 4 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 116.00000 Valence Lewis 46.89264 ( 97.693% of 48) ================== ============================ Total Lewis 162.89264 ( 99.325% of 164) ----------------------------------------------------- Valence non-Lewis 1.04688 ( 0.638% of 164) Rydberg non-Lewis 0.06048 ( 0.037% of 164) ================== ============================ Total non-Lewis 1.10736 ( 0.675% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.96643) BD ( 1)Al 1 -Cl 3 ( 17.75%) 0.4214*Al 1 s( 30.98%)p 2.23( 69.02%) 0.5565 0.0111 -0.7099 -0.0700 0.4245 0.0327 0.0000 0.0000 ( 82.25%) 0.9069*Cl 3 s( 22.37%)p 3.47( 77.63%) 0.4730 0.0009 0.7814 0.0073 -0.4069 -0.0043 0.0000 0.0000 2. (1.95775) BD ( 1)Al 1 -Br 5 ( 21.97%) 0.4687*Al 1 s( 31.35%)p 2.19( 68.65%) -0.5598 -0.0108 -0.6964 -0.0782 -0.4399 -0.0442 0.0000 0.0000 ( 78.03%) 0.8834*Br 5 s( 17.46%)p 4.73( 82.54%) -0.4178 -0.0003 0.7886 0.0129 0.4509 0.0093 0.0000 0.0000 3. (1.96288) BD ( 1)Al 1 -Cl 7 ( 11.58%) 0.3402*Al 1 s( 18.81%)p 4.32( 81.19%) 0.4333 -0.0179 0.0052 -0.0009 -0.5584 -0.0077 0.7064 0.0314 ( 88.42%) 0.9403*Cl 7 s( 22.02%)p 3.54( 77.98%) 0.4692 0.0023 -0.0008 -0.0001 0.7071 -0.0003 -0.5290 0.0016 4. (1.96288) BD ( 1)Al 1 -Cl 8 ( 11.58%) 0.3402*Al 1 s( 18.81%)p 4.32( 81.19%) 0.4333 -0.0179 0.0052 -0.0009 -0.5584 -0.0077 -0.7064 -0.0314 ( 88.42%) 0.9403*Cl 8 s( 22.02%)p 3.54( 77.98%) 0.4692 0.0023 -0.0008 -0.0001 0.7071 -0.0003 0.5290 -0.0016 5. (1.96643) BD ( 1)Al 2 -Cl 4 ( 17.75%) 0.4214*Al 2 s( 30.98%)p 2.23( 69.02%) -0.5565 -0.0111 -0.7099 -0.0700 0.4245 0.0327 0.0000 0.0000 ( 82.25%) 0.9069*Cl 4 s( 22.37%)p 3.47( 77.63%) -0.4730 -0.0009 0.7814 0.0073 -0.4069 -0.0043 0.0000 0.0000 6. (1.95775) BD ( 1)Al 2 -Br 6 ( 21.97%) 0.4687*Al 2 s( 31.35%)p 2.19( 68.65%) 0.5598 0.0108 -0.6964 -0.0782 -0.4399 -0.0442 0.0000 0.0000 ( 78.03%) 0.8834*Br 6 s( 17.46%)p 4.73( 82.54%) 0.4178 0.0003 0.7886 0.0129 0.4509 0.0093 0.0000 0.0000 7. (1.96288) BD ( 1)Al 2 -Cl 7 ( 11.58%) 0.3402*Al 2 s( 18.81%)p 4.32( 81.19%) -0.4333 0.0179 0.0052 -0.0009 -0.5584 -0.0077 -0.7064 -0.0314 ( 88.42%) 0.9403*Cl 7 s( 22.02%)p 3.54( 77.98%) -0.4692 -0.0023 -0.0008 -0.0001 0.7071 -0.0003 0.5290 -0.0016 8. (1.96288) BD ( 1)Al 2 -Cl 8 ( 11.58%) 0.3402*Al 2 s( 18.81%)p 4.32( 81.19%) -0.4333 0.0179 0.0052 -0.0009 -0.5584 -0.0077 0.7064 0.0314 ( 88.42%) 0.9403*Cl 8 s( 22.02%)p 3.54( 77.98%) -0.4692 -0.0023 -0.0008 -0.0001 0.7071 -0.0003 -0.5290 0.0016 9. (1.97936) LP ( 1)Cl 3 s( 77.52%)p 0.29( 22.48%) 0.8804 -0.0006 -0.4365 0.0003 0.1851 0.0004 0.0000 0.0000 10. (1.93167) LP ( 2)Cl 3 s( 0.11%)p99.99( 99.89%) 0.0330 -0.0014 0.4458 -0.0014 0.8945 -0.0022 0.0000 0.0000 11. (1.92037) LP ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0034 12. (1.97936) LP ( 1)Cl 4 s( 77.52%)p 0.29( 22.48%) 0.8804 -0.0006 0.4365 -0.0003 -0.1851 -0.0004 0.0000 0.0000 13. (1.93167) LP ( 2)Cl 4 s( 0.11%)p99.99( 99.89%) 0.0330 -0.0014 -0.4458 0.0014 -0.8945 0.0022 0.0000 0.0000 14. (1.92037) LP ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0034 15. (1.97818) LP ( 1)Br 5 s( 82.39%)p 0.21( 17.61%) 0.9077 0.0000 0.3833 -0.0016 0.1709 0.0003 0.0000 0.0000 16. (1.93005) LP ( 2)Br 5 s( 0.15%)p99.99( 99.85%) 0.0381 0.0005 -0.4807 0.0026 0.8760 -0.0041 0.0000 0.0000 17. (1.91992) LP ( 3)Br 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0060 18. (1.97818) LP ( 1)Br 6 s( 82.39%)p 0.21( 17.61%) 0.9077 0.0000 -0.3833 0.0016 -0.1709 -0.0003 0.0000 0.0000 19. (1.93005) LP ( 2)Br 6 s( 0.15%)p99.99( 99.85%) 0.0381 0.0005 0.4807 -0.0026 -0.8760 0.0041 0.0000 0.0000 20. (1.91992) LP ( 3)Br 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0060 21. (1.98087) LP ( 1)Cl 7 s( 55.97%)p 0.79( 44.03%) 0.7481 -0.0036 0.0000 0.0000 0.0000 0.0000 0.6636 -0.0016 22. (1.95597) LP ( 2)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0049 0.0012 0.0001 0.0000 0.0000 23. (1.98087) LP ( 1)Cl 8 s( 55.97%)p 0.79( 44.03%) 0.7481 -0.0036 0.0000 0.0000 0.0000 0.0000 -0.6636 0.0016 24. (1.95597) LP ( 2)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 1.0000 0.0049 0.0012 0.0001 0.0000 0.0000 25. (0.01578) RY*( 1)Al 1 s( 0.19%)p99.99( 99.81%) -0.0090 0.0422 -0.1047 0.9835 -0.0129 0.1405 0.0000 0.0000 26. (0.00793) RY*( 2)Al 1 s( 5.39%)p17.56( 94.61%) -0.0336 0.2297 0.0083 -0.1470 -0.0463 0.9604 0.0000 0.0000 27. (0.00463) RY*( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0443 0.9990 28. (0.00044) RY*( 4)Al 1 s( 94.47%)p 0.06( 5.53%) 0.0118 0.9719 0.0032 -0.0080 -0.0188 -0.2342 0.0000 0.0000 29. (0.01578) RY*( 1)Al 2 s( 0.19%)p99.99( 99.81%) -0.0090 0.0422 0.1047 -0.9835 0.0129 -0.1405 0.0000 0.0000 30. (0.00793) RY*( 2)Al 2 s( 5.39%)p17.56( 94.61%) -0.0336 0.2297 -0.0083 0.1470 0.0463 -0.9604 0.0000 0.0000 31. (0.00463) RY*( 3)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0443 0.9990 32. (0.00044) RY*( 4)Al 2 s( 94.47%)p 0.06( 5.53%) 0.0118 0.9719 -0.0032 0.0080 0.0188 0.2342 0.0000 0.0000 33. (0.00021) RY*( 1)Cl 3 s( 8.72%)p10.47( 91.28%) 0.0040 0.2953 0.0060 -0.8683 -0.0030 0.3984 0.0000 0.0000 34. (0.00007) RY*( 2)Cl 3 s( 0.00%)p 1.00(100.00%) 35. (0.00004) RY*( 3)Cl 3 s( 1.53%)p64.38( 98.47%) 36. (0.00004) RY*( 4)Cl 3 s( 89.75%)p 0.11( 10.25%) 37. (0.00021) RY*( 1)Cl 4 s( 8.72%)p10.47( 91.28%) 0.0040 0.2953 -0.0060 0.8683 0.0030 -0.3984 0.0000 0.0000 38. (0.00007) RY*( 2)Cl 4 s( 0.00%)p 1.00(100.00%) 39. (0.00004) RY*( 3)Cl 4 s( 1.53%)p64.38( 98.47%) 40. (0.00004) RY*( 4)Cl 4 s( 89.75%)p 0.11( 10.25%) 41. (0.00015) RY*( 1)Br 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0060 1.0000 42. (0.00013) RY*( 2)Br 5 s( 4.88%)p19.50( 95.12%) -0.0071 0.2208 0.0095 -0.9638 0.0076 -0.1487 0.0000 0.0000 43. (0.00007) RY*( 3)Br 5 s( 16.12%)p 5.20( 83.88%) 44. (0.00002) RY*( 4)Br 5 s( 79.01%)p 0.27( 20.99%) 45. (0.00015) RY*( 1)Br 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0060 1.0000 46. (0.00013) RY*( 2)Br 6 s( 4.88%)p19.50( 95.12%) -0.0071 0.2208 -0.0095 0.9638 -0.0076 0.1487 0.0000 0.0000 47. (0.00007) RY*( 3)Br 6 s( 16.12%)p 5.20( 83.88%) 48. (0.00002) RY*( 4)Br 6 s( 79.01%)p 0.27( 20.99%) 49. (0.00031) RY*( 1)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0010 0.1952 0.0005 0.9808 0.0000 0.0000 50. (0.00026) RY*( 2)Cl 7 s( 40.42%)p 1.47( 59.58%) 0.0001 0.6357 0.0000 0.0000 0.0000 0.0000 0.0052 0.7719 51. (0.00011) RY*( 3)Cl 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0048 0.9807 0.0000 -0.1952 0.0000 0.0000 52. (0.00007) RY*( 4)Cl 7 s( 59.58%)p 0.68( 40.42%) 53. (0.00031) RY*( 1)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0010 0.1952 0.0005 0.9808 0.0000 0.0000 54. (0.00026) RY*( 2)Cl 8 s( 40.42%)p 1.47( 59.58%) 0.0001 0.6357 0.0000 0.0000 0.0000 0.0000 -0.0052 -0.7719 55. (0.00011) RY*( 3)Cl 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 -0.0048 0.9807 0.0000 -0.1952 0.0000 0.0000 56. (0.00007) RY*( 4)Cl 8 s( 59.58%)p 0.68( 40.42%) 57. (0.09443) BD*( 1)Al 1 -Cl 3 ( 82.25%) 0.9069*Al 1 s( 30.98%)p 2.23( 69.02%) 0.5565 0.0111 -0.7099 -0.0700 0.4245 0.0327 0.0000 0.0000 ( 17.75%) -0.4214*Cl 3 s( 22.37%)p 3.47( 77.63%) 0.4730 0.0009 0.7814 0.0073 -0.4069 -0.0043 0.0000 0.0000 58. (0.08597) BD*( 1)Al 1 -Br 5 ( 78.03%) 0.8834*Al 1 s( 31.35%)p 2.19( 68.65%) -0.5598 -0.0108 -0.6964 -0.0782 -0.4399 -0.0442 0.0000 0.0000 ( 21.97%) -0.4687*Br 5 s( 17.46%)p 4.73( 82.54%) -0.4178 -0.0003 0.7886 0.0129 0.4509 0.0093 0.0000 0.0000 59. (0.17152) BD*( 1)Al 1 -Cl 7 ( 88.42%) 0.9403*Al 1 s( 18.81%)p 4.32( 81.19%) 0.4333 -0.0179 0.0052 -0.0009 -0.5584 -0.0077 0.7064 0.0314 ( 11.58%) -0.3402*Cl 7 s( 22.02%)p 3.54( 77.98%) 0.4692 0.0023 -0.0008 -0.0001 0.7071 -0.0003 -0.5290 0.0016 60. (0.17152) BD*( 1)Al 1 -Cl 8 ( 88.42%) 0.9403*Al 1 s( 18.81%)p 4.32( 81.19%) 0.4333 -0.0179 0.0052 -0.0009 -0.5584 -0.0077 -0.7064 -0.0314 ( 11.58%) -0.3402*Cl 8 s( 22.02%)p 3.54( 77.98%) 0.4692 0.0023 -0.0008 -0.0001 0.7071 -0.0003 0.5290 -0.0016 61. (0.09443) BD*( 1)Al 2 -Cl 4 ( 82.25%) 0.9069*Al 2 s( 30.98%)p 2.23( 69.02%) -0.5565 -0.0111 -0.7099 -0.0700 0.4245 0.0327 0.0000 0.0000 ( 17.75%) -0.4214*Cl 4 s( 22.37%)p 3.47( 77.63%) -0.4730 -0.0009 0.7814 0.0073 -0.4069 -0.0043 0.0000 0.0000 62. (0.08597) BD*( 1)Al 2 -Br 6 ( 78.03%) 0.8834*Al 2 s( 31.35%)p 2.19( 68.65%) 0.5598 0.0108 -0.6964 -0.0782 -0.4399 -0.0442 0.0000 0.0000 ( 21.97%) -0.4687*Br 6 s( 17.46%)p 4.73( 82.54%) 0.4178 0.0003 0.7886 0.0129 0.4509 0.0093 0.0000 0.0000 63. (0.17152) BD*( 1)Al 2 -Cl 7 ( 88.42%) 0.9403*Al 2 s( 18.81%)p 4.32( 81.19%) -0.4333 0.0179 0.0052 -0.0009 -0.5584 -0.0077 -0.7064 -0.0314 ( 11.58%) -0.3402*Cl 7 s( 22.02%)p 3.54( 77.98%) -0.4692 -0.0023 -0.0008 -0.0001 0.7071 -0.0003 0.5290 -0.0016 64. (0.17152) BD*( 1)Al 2 -Cl 8 ( 88.42%) 0.9403*Al 2 s( 18.81%)p 4.32( 81.19%) -0.4333 0.0179 0.0052 -0.0009 -0.5584 -0.0077 0.7064 0.0314 ( 11.58%) -0.3402*Cl 8 s( 22.02%)p 3.54( 77.98%) -0.4692 -0.0023 -0.0008 -0.0001 0.7071 -0.0003 -0.5290 0.0016 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 90.0 153.1 90.0 149.6 3.5 -- -- -- 2. BD ( 1)Al 1 -Br 5 90.0 29.1 90.0 32.0 2.9 -- -- -- 3. BD ( 1)Al 1 -Cl 7 47.3 270.0 37.5 270.4 9.8 126.7 90.1 6.0 4. BD ( 1)Al 1 -Cl 8 132.7 270.0 142.5 270.4 9.8 53.3 90.1 6.0 5. BD ( 1)Al 2 -Cl 4 90.0 333.1 90.0 329.6 3.5 -- -- -- 6. BD ( 1)Al 2 -Br 6 90.0 209.1 90.0 212.0 2.9 -- -- -- 7. BD ( 1)Al 2 -Cl 7 47.3 90.0 37.5 90.4 9.8 126.7 270.1 6.0 8. BD ( 1)Al 2 -Cl 8 132.7 90.0 142.5 90.4 9.8 53.3 270.1 6.0 10. LP ( 2)Cl 3 -- -- 90.0 63.5 -- -- -- -- 11. LP ( 3)Cl 3 -- -- 0.0 0.0 -- -- -- -- 13. LP ( 2)Cl 4 -- -- 90.0 243.5 -- -- -- -- 14. LP ( 3)Cl 4 -- -- 0.0 0.0 -- -- -- -- 16. LP ( 2)Br 5 -- -- 90.0 118.7 -- -- -- -- 17. LP ( 3)Br 5 -- -- 0.0 0.0 -- -- -- -- 19. LP ( 2)Br 6 -- -- 90.0 298.7 -- -- -- -- 20. LP ( 3)Br 6 -- -- 0.0 0.0 -- -- -- -- 21. LP ( 1)Cl 7 -- -- 0.0 0.0 -- -- -- -- 22. LP ( 2)Cl 7 -- -- 90.0 0.1 -- -- -- -- 23. LP ( 1)Cl 8 -- -- 180.0 0.0 -- -- -- -- 24. LP ( 2)Cl 8 -- -- 90.0 0.1 -- -- -- -- 59. BD*( 1)Al 1 -Cl 7 47.3 270.0 37.5 270.4 9.8 126.7 90.1 6.0 60. BD*( 1)Al 1 -Cl 8 132.7 270.0 142.5 270.4 9.8 53.3 90.1 6.0 63. BD*( 1)Al 2 -Cl 7 47.3 90.0 37.5 90.4 9.8 126.7 270.1 6.0 64. BD*( 1)Al 2 -Cl 8 132.7 90.0 142.5 90.4 9.8 53.3 270.1 6.0 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 / 58. BD*( 1)Al 1 -Br 5 2.01 0.64 0.032 1. BD ( 1)Al 1 -Cl 3 / 59. BD*( 1)Al 1 -Cl 7 3.06 0.56 0.038 1. BD ( 1)Al 1 -Cl 3 / 60. BD*( 1)Al 1 -Cl 8 3.06 0.56 0.038 2. BD ( 1)Al 1 -Br 5 / 57. BD*( 1)Al 1 -Cl 3 2.93 0.61 0.038 2. BD ( 1)Al 1 -Br 5 / 59. BD*( 1)Al 1 -Cl 7 3.45 0.51 0.039 2. BD ( 1)Al 1 -Br 5 / 60. BD*( 1)Al 1 -Cl 8 3.45 0.51 0.039 3. BD ( 1)Al 1 -Cl 7 / 57. BD*( 1)Al 1 -Cl 3 1.98 0.65 0.032 3. BD ( 1)Al 1 -Cl 7 / 58. BD*( 1)Al 1 -Br 5 1.65 0.63 0.029 3. BD ( 1)Al 1 -Cl 7 / 60. BD*( 1)Al 1 -Cl 8 4.03 0.55 0.044 3. BD ( 1)Al 1 -Cl 7 / 61. BD*( 1)Al 2 -Cl 4 0.55 0.65 0.017 3. BD ( 1)Al 1 -Cl 7 / 62. BD*( 1)Al 2 -Br 6 0.61 0.63 0.018 3. BD ( 1)Al 1 -Cl 7 / 64. BD*( 1)Al 2 -Cl 8 1.69 0.55 0.028 4. BD ( 1)Al 1 -Cl 8 / 57. BD*( 1)Al 1 -Cl 3 1.98 0.65 0.032 4. BD ( 1)Al 1 -Cl 8 / 58. BD*( 1)Al 1 -Br 5 1.65 0.63 0.029 4. BD ( 1)Al 1 -Cl 8 / 59. BD*( 1)Al 1 -Cl 7 4.03 0.55 0.044 4. BD ( 1)Al 1 -Cl 8 / 61. BD*( 1)Al 2 -Cl 4 0.55 0.65 0.017 4. BD ( 1)Al 1 -Cl 8 / 62. BD*( 1)Al 2 -Br 6 0.61 0.63 0.018 4. BD ( 1)Al 1 -Cl 8 / 63. BD*( 1)Al 2 -Cl 7 1.69 0.55 0.028 5. BD ( 1)Al 2 -Cl 4 / 62. BD*( 1)Al 2 -Br 6 2.01 0.64 0.032 5. BD ( 1)Al 2 -Cl 4 / 63. BD*( 1)Al 2 -Cl 7 3.06 0.56 0.038 5. BD ( 1)Al 2 -Cl 4 / 64. BD*( 1)Al 2 -Cl 8 3.06 0.56 0.038 6. BD ( 1)Al 2 -Br 6 / 61. BD*( 1)Al 2 -Cl 4 2.93 0.61 0.038 6. BD ( 1)Al 2 -Br 6 / 63. BD*( 1)Al 2 -Cl 7 3.45 0.51 0.039 6. BD ( 1)Al 2 -Br 6 / 64. BD*( 1)Al 2 -Cl 8 3.45 0.51 0.039 7. BD ( 1)Al 2 -Cl 7 / 57. BD*( 1)Al 1 -Cl 3 0.55 0.65 0.017 7. BD ( 1)Al 2 -Cl 7 / 58. BD*( 1)Al 1 -Br 5 0.61 0.63 0.018 7. BD ( 1)Al 2 -Cl 7 / 60. BD*( 1)Al 1 -Cl 8 1.69 0.55 0.028 7. BD ( 1)Al 2 -Cl 7 / 61. BD*( 1)Al 2 -Cl 4 1.98 0.65 0.032 7. BD ( 1)Al 2 -Cl 7 / 62. BD*( 1)Al 2 -Br 6 1.65 0.63 0.029 7. BD ( 1)Al 2 -Cl 7 / 64. BD*( 1)Al 2 -Cl 8 4.03 0.55 0.044 8. BD ( 1)Al 2 -Cl 8 / 57. BD*( 1)Al 1 -Cl 3 0.55 0.65 0.017 8. BD ( 1)Al 2 -Cl 8 / 58. BD*( 1)Al 1 -Br 5 0.61 0.63 0.018 8. BD ( 1)Al 2 -Cl 8 / 59. BD*( 1)Al 1 -Cl 7 1.69 0.55 0.028 8. BD ( 1)Al 2 -Cl 8 / 61. BD*( 1)Al 2 -Cl 4 1.98 0.65 0.032 8. BD ( 1)Al 2 -Cl 8 / 62. BD*( 1)Al 2 -Br 6 1.65 0.63 0.029 8. BD ( 1)Al 2 -Cl 8 / 63. BD*( 1)Al 2 -Cl 7 4.03 0.55 0.044 9. LP ( 1)Cl 3 / 25. RY*( 1)Al 1 2.92 0.95 0.047 9. LP ( 1)Cl 3 / 26. RY*( 2)Al 1 1.81 1.00 0.038 9. LP ( 1)Cl 3 / 28. RY*( 4)Al 1 0.65 4.82 0.050 9. LP ( 1)Cl 3 / 58. BD*( 1)Al 1 -Br 5 1.45 0.70 0.029 10. LP ( 2)Cl 3 / 26. RY*( 2)Al 1 0.75 0.69 0.021 10. LP ( 2)Cl 3 / 42. RY*( 2)Br 5 0.56 2.27 0.032 10. LP ( 2)Cl 3 / 44. RY*( 4)Br 5 0.69 14.35 0.091 10. LP ( 2)Cl 3 / 58. BD*( 1)Al 1 -Br 5 7.06 0.39 0.047 10. LP ( 2)Cl 3 / 59. BD*( 1)Al 1 -Cl 7 5.45 0.31 0.038 10. LP ( 2)Cl 3 / 60. BD*( 1)Al 1 -Cl 8 5.45 0.31 0.038 11. LP ( 3)Cl 3 / 59. BD*( 1)Al 1 -Cl 7 7.54 0.31 0.044 11. LP ( 3)Cl 3 / 60. BD*( 1)Al 1 -Cl 8 7.54 0.31 0.044 12. LP ( 1)Cl 4 / 29. RY*( 1)Al 2 2.92 0.95 0.047 12. LP ( 1)Cl 4 / 30. RY*( 2)Al 2 1.81 1.00 0.038 12. LP ( 1)Cl 4 / 32. RY*( 4)Al 2 0.65 4.82 0.050 12. LP ( 1)Cl 4 / 62. BD*( 1)Al 2 -Br 6 1.45 0.70 0.029 13. LP ( 2)Cl 4 / 30. RY*( 2)Al 2 0.75 0.69 0.021 13. LP ( 2)Cl 4 / 46. RY*( 2)Br 6 0.56 2.27 0.032 13. LP ( 2)Cl 4 / 48. RY*( 4)Br 6 0.69 14.35 0.091 13. LP ( 2)Cl 4 / 62. BD*( 1)Al 2 -Br 6 7.06 0.39 0.047 13. LP ( 2)Cl 4 / 63. BD*( 1)Al 2 -Cl 7 5.45 0.31 0.038 13. LP ( 2)Cl 4 / 64. BD*( 1)Al 2 -Cl 8 5.45 0.31 0.038 14. LP ( 3)Cl 4 / 63. BD*( 1)Al 2 -Cl 7 7.54 0.31 0.044 14. LP ( 3)Cl 4 / 64. BD*( 1)Al 2 -Cl 8 7.54 0.31 0.044 15. LP ( 1)Br 5 / 25. RY*( 1)Al 1 4.76 0.95 0.060 15. LP ( 1)Br 5 / 26. RY*( 2)Al 1 1.08 0.99 0.029 15. LP ( 1)Br 5 / 28. RY*( 4)Al 1 0.83 4.82 0.057 15. LP ( 1)Br 5 / 36. RY*( 4)Cl 3 0.54 6.78 0.054 15. LP ( 1)Br 5 / 42. RY*( 2)Br 5 0.71 2.58 0.038 15. LP ( 1)Br 5 / 43. RY*( 3)Br 5 0.55 4.59 0.045 15. LP ( 1)Br 5 / 44. RY*( 4)Br 5 0.96 14.65 0.107 15. LP ( 1)Br 5 / 57. BD*( 1)Al 1 -Cl 3 1.45 0.72 0.029 16. LP ( 2)Br 5 / 26. RY*( 2)Al 1 0.60 0.67 0.018 16. LP ( 2)Br 5 / 32. RY*( 4)Al 2 0.57 4.49 0.046 16. LP ( 2)Br 5 / 36. RY*( 4)Cl 3 0.58 6.45 0.055 16. LP ( 2)Br 5 / 57. BD*( 1)Al 1 -Cl 3 7.28 0.39 0.048 16. LP ( 2)Br 5 / 59. BD*( 1)Al 1 -Cl 7 5.17 0.29 0.035 16. LP ( 2)Br 5 / 60. BD*( 1)Al 1 -Cl 8 5.17 0.29 0.035 17. LP ( 3)Br 5 / 59. BD*( 1)Al 1 -Cl 7 7.16 0.29 0.042 17. LP ( 3)Br 5 / 60. BD*( 1)Al 1 -Cl 8 7.16 0.29 0.042 18. LP ( 1)Br 6 / 29. RY*( 1)Al 2 4.76 0.95 0.060 18. LP ( 1)Br 6 / 30. RY*( 2)Al 2 1.08 0.99 0.029 18. LP ( 1)Br 6 / 32. RY*( 4)Al 2 0.83 4.82 0.057 18. LP ( 1)Br 6 / 40. RY*( 4)Cl 4 0.54 6.78 0.054 18. LP ( 1)Br 6 / 46. RY*( 2)Br 6 0.71 2.58 0.038 18. LP ( 1)Br 6 / 47. RY*( 3)Br 6 0.55 4.59 0.045 18. LP ( 1)Br 6 / 48. RY*( 4)Br 6 0.96 14.65 0.107 18. LP ( 1)Br 6 / 61. BD*( 1)Al 2 -Cl 4 1.45 0.72 0.029 19. LP ( 2)Br 6 / 28. RY*( 4)Al 1 0.57 4.49 0.046 19. LP ( 2)Br 6 / 30. RY*( 2)Al 2 0.60 0.67 0.018 19. LP ( 2)Br 6 / 40. RY*( 4)Cl 4 0.58 6.45 0.055 19. LP ( 2)Br 6 / 61. BD*( 1)Al 2 -Cl 4 7.28 0.39 0.048 19. LP ( 2)Br 6 / 63. BD*( 1)Al 2 -Cl 7 5.17 0.29 0.035 19. LP ( 2)Br 6 / 64. BD*( 1)Al 2 -Cl 8 5.17 0.29 0.035 20. LP ( 3)Br 6 / 63. BD*( 1)Al 2 -Cl 7 7.16 0.29 0.042 20. LP ( 3)Br 6 / 64. BD*( 1)Al 2 -Cl 8 7.16 0.29 0.042 21. LP ( 1)Cl 7 / 27. RY*( 3)Al 1 0.96 0.80 0.025 21. LP ( 1)Cl 7 / 31. RY*( 3)Al 2 0.96 0.80 0.025 22. LP ( 2)Cl 7 / 57. BD*( 1)Al 1 -Cl 3 3.67 0.45 0.037 22. LP ( 2)Cl 7 / 58. BD*( 1)Al 1 -Br 5 3.28 0.44 0.034 22. LP ( 2)Cl 7 / 61. BD*( 1)Al 2 -Cl 4 3.67 0.45 0.037 22. LP ( 2)Cl 7 / 62. BD*( 1)Al 2 -Br 6 3.28 0.44 0.034 23. LP ( 1)Cl 8 / 27. RY*( 3)Al 1 0.96 0.80 0.025 23. LP ( 1)Cl 8 / 31. RY*( 3)Al 2 0.96 0.80 0.025 24. LP ( 2)Cl 8 / 57. BD*( 1)Al 1 -Cl 3 3.67 0.45 0.037 24. LP ( 2)Cl 8 / 58. BD*( 1)Al 1 -Br 5 3.28 0.44 0.034 24. LP ( 2)Cl 8 / 61. BD*( 1)Al 2 -Cl 4 3.67 0.45 0.037 24. LP ( 2)Cl 8 / 62. BD*( 1)Al 2 -Br 6 3.28 0.44 0.034 59. BD*( 1)Al 1 -Cl 7 / 26. RY*( 2)Al 1 0.63 0.38 0.046 59. BD*( 1)Al 1 -Cl 7 / 28. RY*( 4)Al 1 1.04 4.20 0.201 59. BD*( 1)Al 1 -Cl 7 / 32. RY*( 4)Al 2 0.84 4.20 0.180 59. BD*( 1)Al 1 -Cl 7 / 49. RY*( 1)Cl 7 0.96 1.13 0.101 59. BD*( 1)Al 1 -Cl 7 / 50. RY*( 2)Cl 7 2.11 4.65 0.302 59. BD*( 1)Al 1 -Cl 7 / 52. RY*( 4)Cl 7 1.94 4.03 0.269 59. BD*( 1)Al 1 -Cl 7 / 58. BD*( 1)Al 1 -Br 5 0.63 0.08 0.018 60. BD*( 1)Al 1 -Cl 8 / 26. RY*( 2)Al 1 0.63 0.38 0.046 60. BD*( 1)Al 1 -Cl 8 / 28. RY*( 4)Al 1 1.04 4.20 0.201 60. BD*( 1)Al 1 -Cl 8 / 32. RY*( 4)Al 2 0.84 4.20 0.180 60. BD*( 1)Al 1 -Cl 8 / 53. RY*( 1)Cl 8 0.96 1.13 0.101 60. BD*( 1)Al 1 -Cl 8 / 54. RY*( 2)Cl 8 2.11 4.65 0.302 60. BD*( 1)Al 1 -Cl 8 / 56. RY*( 4)Cl 8 1.94 4.03 0.269 60. BD*( 1)Al 1 -Cl 8 / 58. BD*( 1)Al 1 -Br 5 0.63 0.08 0.018 63. BD*( 1)Al 2 -Cl 7 / 28. RY*( 4)Al 1 0.84 4.20 0.180 63. BD*( 1)Al 2 -Cl 7 / 30. RY*( 2)Al 2 0.63 0.38 0.046 63. BD*( 1)Al 2 -Cl 7 / 32. RY*( 4)Al 2 1.04 4.20 0.201 63. BD*( 1)Al 2 -Cl 7 / 49. RY*( 1)Cl 7 0.96 1.13 0.101 63. BD*( 1)Al 2 -Cl 7 / 50. RY*( 2)Cl 7 2.11 4.65 0.302 63. BD*( 1)Al 2 -Cl 7 / 52. RY*( 4)Cl 7 1.94 4.03 0.269 63. BD*( 1)Al 2 -Cl 7 / 62. BD*( 1)Al 2 -Br 6 0.63 0.08 0.018 64. BD*( 1)Al 2 -Cl 8 / 28. RY*( 4)Al 1 0.84 4.20 0.180 64. BD*( 1)Al 2 -Cl 8 / 30. RY*( 2)Al 2 0.63 0.38 0.046 64. BD*( 1)Al 2 -Cl 8 / 32. RY*( 4)Al 2 1.04 4.20 0.201 64. BD*( 1)Al 2 -Cl 8 / 53. RY*( 1)Cl 8 0.96 1.13 0.101 64. BD*( 1)Al 2 -Cl 8 / 54. RY*( 2)Cl 8 2.11 4.65 0.302 64. BD*( 1)Al 2 -Cl 8 / 56. RY*( 4)Cl 8 1.94 4.03 0.269 64. BD*( 1)Al 2 -Cl 8 / 62. BD*( 1)Al 2 -Br 6 0.63 0.08 0.018 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Cl 3 1.96643 -0.60072 59(g),60(g),58(g) 2. BD ( 1)Al 1 -Br 5 1.95775 -0.54698 59(g),60(g),57(g) 3. BD ( 1)Al 1 -Cl 7 1.96288 -0.58769 60(g),57(g),64(v),58(g) 62(v),61(v),59(g) 4. BD ( 1)Al 1 -Cl 8 1.96288 -0.58769 59(g),57(g),63(v),58(g) 62(v),61(v),60(g) 5. BD ( 1)Al 2 -Cl 4 1.96643 -0.60072 63(g),64(g),62(g) 6. BD ( 1)Al 2 -Br 6 1.95775 -0.54698 63(g),64(g),61(g) 7. BD ( 1)Al 2 -Cl 7 1.96288 -0.58769 64(g),61(g),60(v),62(g) 58(v),57(v),63(g) 8. BD ( 1)Al 2 -Cl 8 1.96288 -0.58769 63(g),61(g),59(v),62(g) 58(v),57(v),64(g) 9. LP ( 1)Cl 3 1.97936 -0.65876 25(v),26(v),58(v),28(v) 10. LP ( 2)Cl 3 1.93167 -0.34650 58(v),59(v),60(v),26(v) 44(r),42(r) 11. LP ( 3)Cl 3 1.92037 -0.34806 59(v),60(v) 12. LP ( 1)Cl 4 1.97936 -0.65876 29(v),30(v),62(v),32(v) 13. LP ( 2)Cl 4 1.93167 -0.34650 62(v),63(v),64(v),30(v) 48(r),46(r) 14. LP ( 3)Cl 4 1.92037 -0.34806 63(v),64(v) 15. LP ( 1)Br 5 1.97818 -0.65402 25(v),57(v),26(v),44(g) 28(v),42(g),43(g),36(r) 16. LP ( 2)Br 5 1.93005 -0.32478 57(v),59(v),60(v),26(v) 36(r),32(r) 17. LP ( 3)Br 5 1.91992 -0.32656 59(v),60(v) 18. LP ( 1)Br 6 1.97818 -0.65402 29(v),61(v),30(v),48(g) 32(v),46(g),47(g),40(r) 19. LP ( 2)Br 6 1.93005 -0.32478 61(v),63(v),64(v),30(v) 40(r),28(r) 20. LP ( 3)Br 6 1.91992 -0.32656 63(v),64(v) 21. LP ( 1)Cl 7 1.98087 -0.60786 27(v),31(v) 22. LP ( 2)Cl 7 1.95597 -0.39322 57(v),61(v),58(v),62(v) 23. LP ( 1)Cl 8 1.98087 -0.60786 27(v),31(v) 24. LP ( 2)Cl 8 1.95597 -0.39322 57(v),61(v),58(v),62(v) 25. RY*( 1)Al 1 0.01578 0.29533 26. RY*( 2)Al 1 0.00793 0.34044 27. RY*( 3)Al 1 0.00463 0.19352 28. RY*( 4)Al 1 0.00044 4.16155 29. RY*( 1)Al 2 0.01578 0.29533 30. RY*( 2)Al 2 0.00793 0.34044 31. RY*( 3)Al 2 0.00463 0.19352 32. RY*( 4)Al 2 0.00044 4.16155 33. RY*( 1)Cl 3 0.00021 2.10818 34. RY*( 2)Cl 3 0.00007 0.71515 35. RY*( 3)Cl 3 0.00004 0.92207 36. RY*( 4)Cl 3 0.00004 6.12779 37. RY*( 1)Cl 4 0.00021 2.10818 38. RY*( 2)Cl 4 0.00007 0.71515 39. RY*( 3)Cl 4 0.00004 0.92207 40. RY*( 4)Cl 4 0.00004 6.12779 41. RY*( 1)Br 5 0.00015 0.53138 42. RY*( 2)Br 5 0.00013 1.92808 43. RY*( 3)Br 5 0.00007 3.93891 44. RY*( 4)Br 5 0.00002 13.99873 45. RY*( 1)Br 6 0.00015 0.53138 46. RY*( 2)Br 6 0.00013 1.92808 47. RY*( 3)Br 6 0.00007 3.93891 48. RY*( 4)Br 6 0.00002 13.99873 49. RY*( 1)Cl 7 0.00031 1.09788 50. RY*( 2)Cl 7 0.00026 4.61591 51. RY*( 3)Cl 7 0.00011 0.74222 52. RY*( 4)Cl 7 0.00007 3.99231 53. RY*( 1)Cl 8 0.00031 1.09788 54. RY*( 2)Cl 8 0.00026 4.61591 55. RY*( 3)Cl 8 0.00011 0.74222 56. RY*( 4)Cl 8 0.00007 3.99231 57. BD*( 1)Al 1 -Cl 3 0.09443 0.06109 58. BD*( 1)Al 1 -Br 5 0.08597 0.04303 59. BD*( 1)Al 1 -Cl 7 0.17152 -0.03608 63(g),60(g),64(v),50(g) 52(g),28(g),49(g),32(v) 26(g) 60. BD*( 1)Al 1 -Cl 8 0.17152 -0.03608 64(g),59(g),63(v),54(g) 56(g),28(g),53(g),32(v) 26(g) 61. BD*( 1)Al 2 -Cl 4 0.09443 0.06109 62. BD*( 1)Al 2 -Br 6 0.08597 0.04303 63. BD*( 1)Al 2 -Cl 7 0.17152 -0.03608 59(g),64(g),60(v),50(g) 52(g),32(g),49(g),28(v) 30(g) 64. BD*( 1)Al 2 -Cl 8 0.17152 -0.03608 63(g),60(g),59(v),54(g) 56(g),32(g),53(g),28(v) 30(g) ------------------------------- Total Lewis 162.89264 ( 99.3248%) Valence non-Lewis 1.04688 ( 0.6383%) Rydberg non-Lewis 0.06048 ( 0.0369%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1114. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -3.5809 0.0000 0.0000 0.0000 2.3120 2.9354 Low frequencies --- 17.9674 40.4527 64.5589 Diagonal vibrational polarizability: 63.6606422 143.6117151 60.7030101 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 BU AU AG Frequencies -- 17.9674 40.4527 64.5588 Red. masses -- 43.8993 46.7292 53.3083 Frc consts -- 0.0083 0.0451 0.1309 IR Inten -- 0.2684 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.08 -0.10 0.00 0.00 0.00 0.15 0.22 0.10 0.00 2 13 0.08 -0.10 0.00 0.00 0.00 0.15 -0.22 -0.10 0.00 3 17 -0.11 -0.47 0.00 0.00 0.00 0.56 0.33 0.32 0.00 4 17 -0.11 -0.47 0.00 0.00 0.00 0.56 -0.33 -0.32 0.00 5 35 -0.14 0.29 0.00 0.00 0.00 -0.37 0.05 0.47 0.00 6 35 -0.14 0.29 0.00 0.00 0.00 -0.37 -0.05 -0.47 0.00 7 17 0.36 -0.10 0.00 0.00 0.00 0.16 0.00 0.00 -0.07 8 17 0.36 -0.10 0.00 0.00 0.00 0.16 0.00 0.00 0.07 4 5 6 AG BG AU Frequencies -- 88.5254 94.0665 102.1599 Red. masses -- 38.6682 36.4034 34.8813 Frc consts -- 0.1785 0.1898 0.2145 IR Inten -- 0.0000 0.0000 11.7572 Atom AN X Y Z X Y Z X Y Z 1 13 -0.28 0.06 0.00 0.00 0.00 -0.10 0.00 0.00 -0.33 2 13 0.28 -0.06 0.00 0.00 0.00 0.10 0.00 0.00 -0.33 3 17 -0.01 0.60 0.00 0.00 0.00 -0.22 0.00 0.00 0.41 4 17 0.01 -0.60 0.00 0.00 0.00 0.22 0.00 0.00 0.41 5 35 -0.20 -0.12 0.00 0.00 0.00 0.13 0.00 0.00 0.14 6 35 0.20 0.12 0.00 0.00 0.00 -0.13 0.00 0.00 0.14 7 17 0.00 0.00 -0.04 0.64 0.08 0.00 0.00 0.00 -0.46 8 17 0.00 0.00 0.04 -0.64 -0.08 0.00 0.00 0.00 -0.46 7 8 9 BU BG BU Frequencies -- 105.9671 138.7119 144.5684 Red. masses -- 37.4606 30.6663 39.1234 Frc consts -- 0.2478 0.3476 0.4818 IR Inten -- 19.7568 0.0000 15.0758 Atom AN X Y Z X Y Z X Y Z 1 13 0.08 -0.31 0.00 0.00 0.00 0.56 0.18 -0.04 0.00 2 13 0.08 -0.31 0.00 0.00 0.00 -0.56 0.18 -0.04 0.00 3 17 0.40 0.30 0.00 0.00 0.00 -0.26 0.08 -0.28 0.00 4 17 0.40 0.30 0.00 0.00 0.00 0.26 0.08 -0.28 0.00 5 35 -0.18 0.12 0.00 0.00 0.00 -0.09 0.16 0.17 0.00 6 35 -0.18 0.12 0.00 0.00 0.00 0.09 0.16 0.17 0.00 7 17 -0.04 -0.32 0.00 0.06 -0.33 0.00 -0.57 -0.07 0.00 8 17 -0.04 -0.32 0.00 -0.06 0.33 0.00 -0.57 -0.07 0.00 10 11 12 AG BG BU Frequencies -- 178.3131 220.4531 251.2304 Red. masses -- 36.8391 31.7511 38.0351 Frc consts -- 0.6901 0.9092 1.4144 IR Inten -- 0.0000 0.0000 43.7196 Atom AN X Y Z X Y Z X Y Z 1 13 0.15 -0.39 0.00 0.00 0.00 -0.45 -0.16 0.12 0.00 2 13 -0.15 0.39 0.00 0.00 0.00 0.45 -0.16 0.12 0.00 3 17 0.42 -0.09 0.00 0.00 0.00 -0.05 -0.34 0.20 0.00 4 17 -0.42 0.09 0.00 0.00 0.00 0.05 -0.34 0.20 0.00 5 35 -0.22 -0.06 0.00 0.00 0.00 -0.02 0.18 0.10 0.00 6 35 0.22 0.06 0.00 0.00 0.00 0.02 0.18 0.10 0.00 7 17 0.00 0.00 0.29 0.00 -0.54 0.00 0.05 -0.51 0.00 8 17 0.00 0.00 -0.29 0.00 0.54 0.00 0.05 -0.51 0.00 13 14 15 AG AU BU Frequencies -- 271.8383 346.3411 389.0998 Red. masses -- 36.7472 29.3164 30.3781 Frc consts -- 1.5999 2.0719 2.7098 IR Inten -- 0.0000 135.4434 439.1423 Atom AN X Y Z X Y Z X Y Z 1 13 -0.12 -0.04 0.00 0.00 0.00 0.60 0.18 0.61 0.00 2 13 0.12 0.04 0.00 0.00 0.00 0.60 0.18 0.61 0.00 3 17 -0.22 0.14 0.00 0.00 0.00 -0.04 0.16 -0.10 0.00 4 17 0.22 -0.14 0.00 0.00 0.00 -0.04 0.16 -0.10 0.00 5 35 0.13 0.08 0.00 0.00 0.00 -0.02 -0.12 -0.07 0.00 6 35 -0.13 -0.08 0.00 0.00 0.00 -0.02 -0.12 -0.07 0.00 7 17 0.00 0.00 0.63 0.00 0.00 -0.38 -0.02 -0.21 0.00 8 17 0.00 0.00 -0.63 0.00 0.00 -0.38 -0.02 -0.21 0.00 16 17 18 AG AG BU Frequencies -- 432.3877 534.0133 543.4213 Red. masses -- 29.4917 29.4069 29.3134 Frc consts -- 3.2486 4.9409 5.1002 IR Inten -- 0.0000 0.0000 235.2277 Atom AN X Y Z X Y Z X Y Z 1 13 0.22 0.62 0.00 0.59 -0.16 0.00 0.61 -0.10 0.00 2 13 -0.22 -0.62 0.00 -0.59 0.16 0.00 0.61 -0.10 0.00 3 17 0.09 -0.07 0.00 -0.31 0.16 0.00 -0.30 0.14 0.00 4 17 -0.09 0.07 0.00 0.31 -0.16 0.00 -0.30 0.14 0.00 5 35 -0.11 -0.07 0.00 -0.06 -0.03 0.00 -0.07 -0.03 0.00 6 35 0.11 0.07 0.00 0.06 0.03 0.00 -0.07 -0.03 0.00 7 17 0.00 0.00 0.18 0.00 0.00 -0.03 -0.02 0.01 0.00 8 17 0.00 0.00 -0.18 0.00 0.00 0.03 -0.02 0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 13 and mass 26.98154 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 35 and mass 78.91834 Atom 6 has atomic number 35 and mass 78.91834 Atom 7 has atomic number 17 and mass 34.96885 Atom 8 has atomic number 17 and mass 34.96885 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3132.294828814.10318********** X 0.38255 0.92393 0.00000 Y 0.92393 -0.38255 0.00000 Z 0.00000 0.00000 1.00000 This molecule is an asymmetric top. Rotational symmetry number 2. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02765 0.00983 0.00817 Rotational constants (GHZ): 0.57617 0.20476 0.17026 Zero-point vibrational energy 23710.4 (Joules/Mol) 5.66693 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 25.85 58.20 92.89 127.37 135.34 (Kelvin) 146.99 152.46 199.58 208.00 256.55 317.18 361.46 391.11 498.31 559.83 622.11 768.33 781.86 Zero-point correction= 0.009031 (Hartree/Particle) Thermal correction to Energy= 0.022124 Thermal correction to Enthalpy= 0.023069 Thermal correction to Gibbs Free Energy= -0.035794 Sum of electronic and zero-point Energies= -90.463849 Sum of electronic and thermal Energies= -90.450755 Sum of electronic and thermal Enthalpies= -90.449811 Sum of electronic and thermal Free Energies= -90.508674 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 13.883 37.495 123.888 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 32.659 Vibrational 12.106 31.533 47.762 Vibration 1 0.593 1.986 6.847 Vibration 2 0.594 1.981 5.237 Vibration 3 0.597 1.971 4.313 Vibration 4 0.601 1.957 3.692 Vibration 5 0.603 1.953 3.574 Vibration 6 0.604 1.947 3.413 Vibration 7 0.605 1.944 3.341 Vibration 8 0.614 1.915 2.822 Vibration 9 0.616 1.909 2.743 Vibration 10 0.629 1.869 2.346 Vibration 11 0.647 1.810 1.955 Vibration 12 0.663 1.761 1.722 Vibration 13 0.675 1.725 1.584 Vibration 14 0.724 1.583 1.183 Vibration 15 0.757 1.493 1.004 Vibration 16 0.793 1.400 0.851 Vibration 17 0.889 1.175 0.578 Vibration 18 0.899 1.154 0.558 Q Log10(Q) Ln(Q) Total Bot 0.291222D+17 16.464225 37.910278 Total V=0 0.415059D+21 20.618109 47.474951 Vib (Bot) 0.366920D+02 1.564571 3.602559 Vib (Bot) 1 0.115298D+02 1.061821 2.444934 Vib (Bot) 2 0.511452D+01 0.708805 1.632084 Vib (Bot) 3 0.319692D+01 0.504732 1.162188 Vib (Bot) 4 0.232315D+01 0.366077 0.842923 Vib (Bot) 5 0.218416D+01 0.339284 0.781231 Vib (Bot) 6 0.200804D+01 0.302772 0.697159 Vib (Bot) 7 0.193441D+01 0.286549 0.659804 Vib (Bot) 8 0.146639D+01 0.166250 0.382805 Vib (Bot) 9 0.140474D+01 0.147597 0.339854 Vib (Bot) 10 0.112705D+01 0.051942 0.119600 Vib (Bot) 11 0.897090D+00 -0.047164 -0.108599 Vib (Bot) 12 0.776410D+00 -0.109909 -0.253075 Vib (Bot) 13 0.710275D+00 -0.148574 -0.342103 Vib (Bot) 14 0.533971D+00 -0.272482 -0.627414 Vib (Bot) 15 0.461698D+00 -0.335642 -0.772844 Vib (Bot) 16 0.402217D+00 -0.395539 -0.910763 Vib (Bot) 17 0.298364D+00 -0.525253 -1.209440 Vib (Bot) 18 0.290607D+00 -0.536694 -1.235784 Vib (V=0) 0.522945D+06 5.718456 13.167232 Vib (V=0) 1 0.120406D+02 1.080649 2.488286 Vib (V=0) 2 0.563890D+01 0.751195 1.729690 Vib (V=0) 3 0.373578D+01 0.572382 1.317958 Vib (V=0) 4 0.287634D+01 0.458841 1.056520 Vib (V=0) 5 0.274066D+01 0.437855 1.008198 Vib (V=0) 6 0.256935D+01 0.409824 0.943654 Vib (V=0) 7 0.249799D+01 0.397590 0.915485 Vib (V=0) 8 0.204929D+01 0.311604 0.717495 Vib (V=0) 9 0.199107D+01 0.299087 0.688674 Vib (V=0) 10 0.173298D+01 0.238793 0.549841 Vib (V=0) 11 0.152702D+01 0.183845 0.423318 Vib (V=0) 12 0.142348D+01 0.153351 0.353103 Vib (V=0) 13 0.136861D+01 0.136281 0.313799 Vib (V=0) 14 0.123152D+01 0.090442 0.208251 Vib (V=0) 15 0.118056D+01 0.072089 0.165991 Vib (V=0) 16 0.114170D+01 0.057552 0.132518 Vib (V=0) 17 0.108226D+01 0.034330 0.079047 Vib (V=0) 18 0.107832D+01 0.032747 0.075403 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.306186D+07 6.485986 14.934534 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000052760 -0.000080363 0.000000000 2 13 -0.000052760 0.000080363 0.000000000 3 17 -0.000005140 0.000006760 0.000000000 4 17 0.000005140 -0.000006760 0.000000000 5 35 -0.000019391 0.000007997 0.000000000 6 35 0.000019391 -0.000007997 0.000000000 7 17 0.000000000 0.000000000 0.000020067 8 17 0.000000000 0.000000000 -0.000020067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080363 RMS 0.000029093 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000064314 RMS 0.000026388 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 0.02114 0.02767 0.02807 0.02957 Eigenvalues --- 0.03865 0.04785 0.05643 0.05714 0.06150 Eigenvalues --- 0.07327 0.07390 0.07423 0.11688 0.12295 Eigenvalues --- 0.12336 0.14470 0.14504 Angle between quadratic step and forces= 27.65 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00044923 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 2.41D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.11994 0.00000 0.00000 0.00009 0.00009 4.12004 R2 4.41168 0.00000 0.00000 -0.00004 -0.00004 4.41164 R3 4.57602 -0.00002 0.00000 -0.00038 -0.00038 4.57564 R4 4.57602 -0.00002 0.00000 -0.00038 -0.00038 4.57564 R5 4.11994 0.00000 0.00000 0.00009 0.00009 4.12004 R6 4.41168 0.00000 0.00000 -0.00004 -0.00004 4.41164 R7 4.57602 -0.00002 0.00000 -0.00038 -0.00038 4.57564 R8 4.57602 -0.00002 0.00000 -0.00038 -0.00038 4.57564 A1 2.16439 -0.00003 0.00000 -0.00057 -0.00057 2.16381 A2 1.91003 -0.00001 0.00000 -0.00011 -0.00011 1.90992 A3 1.91003 -0.00001 0.00000 -0.00011 -0.00011 1.90992 A4 1.93600 0.00000 0.00000 0.00031 0.00031 1.93630 A5 1.93600 0.00000 0.00000 0.00031 0.00031 1.93630 A6 1.49021 0.00006 0.00000 0.00057 0.00057 1.49078 A7 2.16439 -0.00003 0.00000 -0.00057 -0.00057 2.16381 A8 1.91003 -0.00001 0.00000 -0.00011 -0.00011 1.90992 A9 1.91003 -0.00001 0.00000 -0.00011 -0.00011 1.90992 A10 1.93600 0.00000 0.00000 0.00031 0.00031 1.93630 A11 1.93600 0.00000 0.00000 0.00031 0.00031 1.93630 A12 1.49021 0.00006 0.00000 0.00057 0.00057 1.49078 A13 1.65138 -0.00006 0.00000 -0.00057 -0.00057 1.65081 A14 1.65138 -0.00006 0.00000 -0.00057 -0.00057 1.65081 D1 1.90236 0.00001 0.00000 0.00008 0.00008 1.90244 D2 -1.93127 -0.00003 0.00000 -0.00056 -0.00056 -1.93183 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -1.90236 -0.00001 0.00000 -0.00008 -0.00008 -1.90244 D5 1.93127 0.00003 0.00000 0.00056 0.00056 1.93183 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 1.90236 0.00001 0.00000 0.00008 0.00008 1.90244 D8 -1.93127 -0.00003 0.00000 -0.00056 -0.00056 -1.93183 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -1.90236 -0.00001 0.00000 -0.00008 -0.00008 -1.90244 D11 1.93127 0.00003 0.00000 0.00056 0.00056 1.93183 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000064 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.000950 0.001800 YES RMS Displacement 0.000449 0.001200 YES Predicted change in Energy=-1.408551D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.1802 -DE/DX = 0.0 ! ! R2 R(1,5) 2.3346 -DE/DX = 0.0 ! ! R3 R(1,7) 2.4215 -DE/DX = 0.0 ! ! R4 R(1,8) 2.4215 -DE/DX = 0.0 ! ! R5 R(2,4) 2.1802 -DE/DX = 0.0 ! ! R6 R(2,6) 2.3346 -DE/DX = 0.0 ! ! R7 R(2,7) 2.4215 -DE/DX = 0.0 ! ! R8 R(2,8) 2.4215 -DE/DX = 0.0 ! ! A1 A(3,1,5) 124.0101 -DE/DX = 0.0 ! ! A2 A(3,1,7) 109.4367 -DE/DX = 0.0 ! ! A3 A(3,1,8) 109.4367 -DE/DX = 0.0 ! ! A4 A(5,1,7) 110.9245 -DE/DX = 0.0 ! ! A5 A(5,1,8) 110.9245 -DE/DX = 0.0 ! ! A6 A(7,1,8) 85.3827 -DE/DX = 0.0001 ! ! A7 A(4,2,6) 124.0101 -DE/DX = 0.0 ! ! A8 A(4,2,7) 109.4367 -DE/DX = 0.0 ! ! A9 A(4,2,8) 109.4367 -DE/DX = 0.0 ! ! A10 A(6,2,7) 110.9245 -DE/DX = 0.0 ! ! A11 A(6,2,8) 110.9245 -DE/DX = 0.0 ! ! A12 A(7,2,8) 85.3827 -DE/DX = 0.0001 ! ! A13 A(1,7,2) 94.6173 -DE/DX = -0.0001 ! ! A14 A(1,8,2) 94.6173 -DE/DX = -0.0001 ! ! D1 D(3,1,7,2) 108.9975 -DE/DX = 0.0 ! ! D2 D(5,1,7,2) -110.6536 -DE/DX = 0.0 ! ! D3 D(8,1,7,2) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,8,2) -108.9975 -DE/DX = 0.0 ! ! D5 D(5,1,8,2) 110.6536 -DE/DX = 0.0 ! ! D6 D(7,1,8,2) 0.0 -DE/DX = 0.0 ! ! D7 D(4,2,7,1) 108.9975 -DE/DX = 0.0 ! ! D8 D(6,2,7,1) -110.6536 -DE/DX = 0.0 ! ! D9 D(8,2,7,1) 0.0 -DE/DX = 0.0 ! ! D10 D(4,2,8,1) -108.9975 -DE/DX = 0.0 ! ! D11 D(6,2,8,1) 110.6536 -DE/DX = 0.0 ! ! D12 D(7,2,8,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-015|Freq|RB3LYP|Gen|Al2Br2Cl4|AK7317|16 -May-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/Ch kBas Freq||Aluminium opt and freq||0,1|Al,-0.63875418,1.66129523,0.|Al ,0.63875418,-1.66129523,0.|Cl,-2.80743198,1.88493859,0.|Cl,2.80743198, -1.88493859,0.|Br,0.85868252,3.45234189,0.|Br,-0.85868252,-3.45234189, 0.|Cl,0.,0.,1.641912|Cl,0.,0.,-1.641912||Version=EM64W-G09RevD.01|Stat e=1-AG|HF=-90.4728795|RMSD=3.081e-009|RMSF=2.909e-005|ZeroPoint=0.0090 308|Thermal=0.0221245|Dipole=0.,0.,0.|DipoleDeriv=1.7176107,-0.1333454 ,0.,-0.0848253,2.2949085,0.,0.,0.,1.2711126,1.7176108,-0.1333455,0.,-0 .0848253,2.2949085,0.,0.,0.,1.2711126,-0.7204125,0.0975864,0.,0.006619 1,-0.4981925,0.,0.,0.,-0.3697637,-0.7204126,0.0975864,0.,0.0066191,-0. 4981925,0.,0.,0.,-0.3697637,-0.4703603,-0.1998693,0.,-0.1222597,-0.620 2775,0.,0.,0.,-0.2917973,-0.4703603,-0.1998693,0.,-0.1222598,-0.620277 5,0.,0.,0.,-0.2917973,-0.526838,0.2356283,0.,0.200466,-1.1764386,0.,0. 0000001,0.,-0.6095516,-0.5268379,0.2356283,0.,0.2004659,-1.1764385,0., 0.,0.,-0.6095516|Polar=115.1449036,9.5139445,129.2283686,0.0000003,-0. 0000001,63.5709125|PG=C02H [C2(Cl1.Cl1),SGH(Al2Br2Cl2)]|NImag=0||0.206 89433,0.02292995,0.13983878,0.,0.,0.05505253,0.00347783,0.01031915,0., 0.20689433,0.01031915,-0.02019153,0.,0.02292995,0.13983878,0.,0.,0.026 88799,0.,0.,0.05505253,-0.13510796,0.01031581,0.,-0.00024187,-0.002956 46,0.,0.14248078,0.01203445,-0.00860931,0.,-0.00137517,0.00133437,0.,- 0.01420728,0.00953906,0.,0.,-0.00697196,0.,0.,-0.00331575,0.,0.,0.0058 3745,-0.00024187,-0.00295646,0.,-0.13510796,0.01031581,0.,-0.00023284, 0.00042416,0.,0.14248078,-0.00137517,0.00133437,0.,0.01203445,-0.00860 931,0.,0.00042416,-0.00009505,0.,-0.01420728,0.00953906,0.,0.,-0.00331 575,0.,0.,-0.00697196,0.,0.,0.00045764,0.,0.,0.00583745,-0.05202586,-0 .05202897,0.,-0.00154538,0.00038531,0.,-0.00299365,-0.00423263,0.,0.00 044286,0.00011299,0.,0.05363527,-0.05400681,-0.06812329,0.,-0.00145915 ,0.00262964,0.,0.00115975,0.00010561,0.,0.00054690,-0.00027354,0.,0.05 645207,0.07512746,0.,0.,-0.00626055,0.,0.,-0.00294080,0.,0.,0.00218783 ,0.,0.,0.00037131,0.,0.,0.00506933,-0.00154538,0.00038531,0.,-0.052025 86,-0.05202897,0.,0.00044286,0.00011299,0.,-0.00299365,-0.00423263,0., 0.00018914,-0.00008336,0.,0.05363527,-0.00145915,0.00262964,0.,-0.0540 0681,-0.06812329,0.,0.00054690,-0.00027354,0.,0.00115975,0.00010561,0. ,-0.00008336,-0.00053823,0.,0.05645207,0.07512746,0.,0.,-0.00294080,0. ,0.,-0.00626055,0.,0.,0.00037131,0.,0.,0.00218783,0.,0.,0.00036802,0., 0.,0.00506933,-0.01072554,0.00551761,-0.00317333,-0.01072554,0.0055176 1,0.00317333,-0.00217366,0.00362174,-0.00344028,-0.00217366,0.00362174 ,0.00344028,0.00114881,-0.00130470,0.00032963,0.00114881,-0.00130470,- 0.00032963,0.01904840,0.00577880,-0.02343933,0.00860519,0.00577880,-0. 02343933,-0.00860519,0.00235856,-0.00100057,0.00315921,0.00235856,-0.0 0100056,-0.00315921,-0.00030271,-0.00446383,0.00433325,-0.00030271,-0. 00446382,-0.00433325,-0.01432910,0.05036135,-0.00781272,0.02016556,-0. 03122573,0.00781273,-0.02016555,-0.03122573,-0.00013778,0.00132087,0.0 0071674,0.00013778,-0.00132087,0.00071674,-0.00072713,0.00096288,0.000 60242,0.00072713,-0.00096288,0.00060242,0.,0.,0.07988595,-0.01072554,0 .00551761,0.00317333,-0.01072554,0.00551761,-0.00317333,-0.00217366,0. 00362174,0.00344028,-0.00217366,0.00362174,-0.00344028,0.00114881,-0.0 0130470,-0.00032963,0.00114881,-0.00130470,0.00032963,0.00445239,-0.00 134019,0.,0.01904840,0.00577880,-0.02343933,-0.00860519,0.00577880,-0. 02343933,0.00860519,0.00235856,-0.00100057,-0.00315921,0.00235856,-0.0 0100056,0.00315921,-0.00030271,-0.00446383,-0.00433325,-0.00030271,-0. 00446382,0.00433325,-0.00134019,0.00744608,0.,-0.01432910,0.05036135,0 .00781272,-0.02016556,-0.03122573,-0.00781273,0.02016555,-0.03122573,0 .00013778,-0.00132087,0.00071674,-0.00013778,0.00132087,0.00071674,0.0 0072713,-0.00096288,0.00060242,-0.00072713,0.00096288,0.00060242,0.,0. ,-0.02007282,0.,0.,0.07988595||-0.00005276,0.00008036,0.,0.00005276,-0 .00008036,0.,0.00000514,-0.00000676,0.,-0.00000514,0.00000676,0.,0.000 01939,-0.00000800,0.,-0.00001939,0.00000800,0.,0.,0.,-0.00002007,0.,0. ,0.00002007|||@ IT IS BY EATING THE LIGHT OF A STAR THAT WE EXIST, IN THE FINAL ANALYSIS, JUST AS IT IS BY PERCEIVING THE LIGHT OF STARS THAT WE DEFINE THE WORLD AROUND US. -- GILBERT GROSVENOR Job cpu time: 0 days 0 hours 0 minutes 27.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu May 16 17:24:01 2019.