Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4080. 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-2018 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\cn816\2NDYEARHUNTLAB\CN_TRANSBR_OPT.chk Default route: MaxDisk=10GB ----------------------------------------------------- # opt b3lyp/gen geom=connectivity gfinput pseudo=read ----------------------------------------------------- 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=2,8=2,9=2,10=2,28=1/1; 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=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------- Trans Br, bridging Cl 631g gen opt ---------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -3.12936 -1.89843 0.61426 Al -1.58617 -0.35524 0.61426 Cl -0.67254 0.55921 2.44365 Br -4.10401 -2.87374 2.56641 Cl -1.58611 -1.89843 0.61426 Cl -3.1294 -0.35524 0.61399 Br -0.61097 0.61959 -1.33787 Cl -4.0435 -2.81282 -1.21491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.39 estimate D2E/DX2 ! ! R2 R(1,5) 1.5432 estimate D2E/DX2 ! ! R3 R(1,6) 1.5432 estimate D2E/DX2 ! ! R4 R(1,8) 2.24 estimate D2E/DX2 ! ! R5 R(2,3) 2.24 estimate D2E/DX2 ! ! R6 R(2,5) 1.5432 estimate D2E/DX2 ! ! R7 R(2,6) 1.5432 estimate D2E/DX2 ! ! R8 R(2,7) 2.39 estimate D2E/DX2 ! ! A1 A(4,1,5) 114.0671 estimate D2E/DX2 ! ! A2 A(4,1,6) 114.0925 estimate D2E/DX2 ! ! A3 A(4,1,8) 109.5109 estimate D2E/DX2 ! ! A4 A(5,1,6) 90.0016 estimate D2E/DX2 ! ! A5 A(5,1,8) 114.0856 estimate D2E/DX2 ! ! A6 A(6,1,8) 114.0826 estimate D2E/DX2 ! ! A7 A(3,2,5) 114.093 estimate D2E/DX2 ! ! A8 A(3,2,6) 114.0802 estimate D2E/DX2 ! ! A9 A(3,2,7) 109.5196 estimate D2E/DX2 ! ! A10 A(5,2,6) 90.0022 estimate D2E/DX2 ! ! A11 A(5,2,7) 114.0706 estimate D2E/DX2 ! ! A12 A(6,2,7) 114.0724 estimate D2E/DX2 ! ! A13 A(1,5,2) 89.9977 estimate D2E/DX2 ! ! A14 A(1,6,2) 89.9985 estimate D2E/DX2 ! ! D1 D(4,1,5,2) -116.547 estimate D2E/DX2 ! ! D2 D(6,1,5,2) 0.01 estimate D2E/DX2 ! ! D3 D(8,1,5,2) 116.5601 estimate D2E/DX2 ! ! D4 D(4,1,6,2) 116.5243 estimate D2E/DX2 ! ! D5 D(5,1,6,2) -0.01 estimate D2E/DX2 ! ! D6 D(8,1,6,2) -116.5628 estimate D2E/DX2 ! ! D7 D(3,2,5,1) 116.5393 estimate D2E/DX2 ! ! D8 D(6,2,5,1) -0.01 estimate D2E/DX2 ! ! D9 D(7,2,5,1) -116.5456 estimate D2E/DX2 ! ! D10 D(3,2,6,1) -116.5508 estimate D2E/DX2 ! ! D11 D(5,2,6,1) 0.01 estimate D2E/DX2 ! ! D12 D(7,2,6,1) 116.544 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 -3.129357 -1.898430 0.614258 2 13 0 -1.586171 -0.355240 0.614258 3 17 0 -0.672540 0.559208 2.443646 4 35 0 -4.104013 -2.873741 2.566414 5 17 0 -1.586110 -1.898430 0.614258 6 17 0 -3.129400 -0.355243 0.613988 7 35 0 -0.610973 0.619587 -1.337869 8 17 0 -4.043502 -2.812816 -1.214905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.182397 0.000000 3 Cl 3.927162 2.240000 0.000000 4 Br 2.390000 4.061193 4.855432 0.000000 5 Cl 1.543247 1.543190 3.197070 3.331964 0.000000 6 Cl 1.543187 1.543229 3.196879 3.332367 2.182469 7 Br 4.061215 2.390000 3.782499 6.296674 3.331982 8 Cl 2.240000 3.927339 6.009903 3.782294 3.196985 6 7 8 6 Cl 0.000000 7 Br 3.332044 0.000000 8 Cl 3.196888 4.855798 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.970402 -0.498984 0.000219 2 13 0 -0.970444 0.499002 0.000009 3 17 0 -1.283461 2.717024 0.000339 4 35 0 3.089324 0.606579 -0.000241 5 17 0 0.000002 -0.000086 -1.091128 6 17 0 -0.000178 -0.000132 1.091341 7 35 0 -3.089390 -0.606516 -0.000256 8 17 0 1.283805 -2.716951 0.000297 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7537816 0.2877424 0.2235938 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 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 5 17 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 6 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 7 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 8 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 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 5 0 S 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 **** 6 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 **** 7 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 8 0 S 2 1.00 0.000000000000 0.2231000000D+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 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 169.6143180449 Hartrees. Warning! Cl atom 5 may be hypervalent but has no d functions. Warning! Cl atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1140. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.46D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 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. Keep R1 ints in memory in canonical form, NReq=3081800. 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) = -88.9993720658 A.U. after 13 cycles NFock= 13 Conv=0.13D-08 -V/T= 3.4976 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.34231 -1.12144 -0.84454 -0.83136 -0.80068 Alpha occ. eigenvalues -- -0.78447 -0.73500 -0.69202 -0.67837 -0.66109 Alpha occ. eigenvalues -- -0.56838 -0.50576 -0.44134 -0.41305 -0.40446 Alpha occ. eigenvalues -- -0.37053 -0.35642 -0.35567 -0.34881 -0.34743 Alpha occ. eigenvalues -- -0.32699 -0.32312 -0.32159 -0.32009 Alpha virt. eigenvalues -- -0.05768 -0.00756 -0.00604 -0.00576 0.01869 Alpha virt. eigenvalues -- 0.04756 0.05333 0.08331 0.10584 0.13402 Alpha virt. eigenvalues -- 0.14423 0.16892 0.27867 0.29884 0.44935 Alpha virt. eigenvalues -- 0.47450 0.50553 0.51165 0.55637 0.55665 Alpha virt. eigenvalues -- 0.58988 0.60021 0.60758 0.65886 0.70761 Alpha virt. eigenvalues -- 0.73250 0.77033 0.77226 0.77686 0.78149 Alpha virt. eigenvalues -- 0.81550 0.86112 7.34002 7.46011 8.65737 Alpha virt. eigenvalues -- 9.39686 10.52357 13.68295 19.13667 19.42705 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 2.940070 -1.192444 -0.040002 0.503041 0.032293 0.032277 2 Al -1.192444 2.940146 0.442907 -0.055435 0.032234 0.032258 3 Cl -0.040002 0.442907 6.979509 0.000090 -0.047335 -0.047364 4 Br 0.503041 -0.055435 0.000090 6.888084 -0.053276 -0.053212 5 Cl 0.032293 0.032234 -0.047335 -0.053276 7.666339 -0.662934 6 Cl 0.032277 0.032258 -0.047364 -0.053212 -0.662934 7.666307 7 Br -0.055437 0.503067 -0.023232 -0.000061 -0.053272 -0.053261 8 Cl 0.442924 -0.040003 -0.000013 -0.023244 -0.047348 -0.047363 7 8 1 Al -0.055437 0.442924 2 Al 0.503067 -0.040003 3 Cl -0.023232 -0.000013 4 Br -0.000061 -0.023244 5 Cl -0.053272 -0.047348 6 Cl -0.053261 -0.047363 7 Br 6.888117 0.000090 8 Cl 0.000090 6.979536 Mulliken charges: 1 1 Al 0.337279 2 Al 0.337269 3 Cl -0.264561 4 Br -0.205987 5 Cl 0.133299 6 Cl 0.133291 7 Br -0.206011 8 Cl -0.264579 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.337279 2 Al 0.337269 3 Cl -0.264561 4 Br -0.205987 5 Cl 0.133299 6 Cl 0.133291 7 Br -0.206011 8 Cl -0.264579 Electronic spatial extent (au): = 1282.5284 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= 0.0002 Z= 0.0003 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -120.5105 YY= -118.1417 ZZ= -98.2664 XY= 5.2155 XZ= 0.0004 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.2043 YY= -5.8355 ZZ= 14.0398 XY= 5.2155 XZ= 0.0004 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0024 YYY= 0.0017 ZZZ= -0.0131 XYY= -0.0049 XXY= 0.0045 XXZ= -0.0037 XZZ= -0.0007 YZZ= 0.0008 YYZ= -0.0106 XYZ= 0.0026 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2444.8463 YYYY= -1453.3107 ZZZZ= -299.1012 XXXY= 133.8101 XXXZ= -0.0100 YYYX= 179.1106 YYYZ= 0.0024 ZZZX= 0.0014 ZZZY= -0.0006 XXYY= -642.8828 XXZZ= -435.0864 YYZZ= -272.0951 XXYZ= -0.0023 YYXZ= -0.0015 ZZXY= 35.1119 N-N= 1.696143180449D+02 E-N=-5.140211518345D+02 KE= 3.563420492778D+01 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1140. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.773342734 -0.773551983 -0.001272447 2 13 0.773385690 0.773536199 0.001492778 3 17 -0.004534918 -0.004546502 -0.009022364 4 35 0.001087503 0.001104227 -0.004444331 5 17 0.846197105 -0.846311351 0.000036403 6 17 -0.846244021 0.846314515 -0.000250568 7 35 -0.001088710 -0.001086996 0.004444004 8 17 0.004540085 0.004541892 0.009016525 ------------------------------------------------------------------- Cartesian Forces: Max 0.846314515 RMS 0.468058416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.807111784 RMS 0.277418499 Search for a local minimum. Step number 1 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.08882 0.08882 0.10119 0.15436 0.17088 Eigenvalues --- 0.17088 0.18384 0.18385 0.18385 0.18386 Eigenvalues --- 0.19050 0.19422 0.19938 0.25000 2.21012 Eigenvalues --- 2.34775 2.84057 2.84151 RFO step: Lambda=-7.39323600D-01 EMin= 8.88201642D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.648 Iteration 1 RMS(Cart)= 0.04405439 RMS(Int)= 0.00058648 Iteration 2 RMS(Cart)= 0.00084136 RMS(Int)= 0.00002933 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00002933 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51645 -0.00454 0.00000 -0.00355 -0.00355 4.51290 R2 2.91631 0.80696 0.00000 0.14608 0.14608 3.06240 R3 2.91620 0.80711 0.00000 0.14606 0.14606 3.06226 R4 4.23299 -0.01106 0.00000 -0.00787 -0.00787 4.22511 R5 4.23299 -0.01106 0.00000 -0.00788 -0.00788 4.22511 R6 2.91621 0.80711 0.00000 0.14607 0.14607 3.06227 R7 2.91628 0.80700 0.00000 0.14608 0.14608 3.06236 R8 4.51645 -0.00453 0.00000 -0.00354 -0.00354 4.51290 A1 1.99085 -0.00990 0.00000 -0.00624 -0.00628 1.98457 A2 1.99129 -0.00993 0.00000 -0.00626 -0.00629 1.98500 A3 1.91133 -0.00006 0.00000 -0.00084 -0.00093 1.91040 A4 1.57082 0.04846 0.00000 0.03207 0.03207 1.60289 A5 1.99117 -0.01171 0.00000 -0.00755 -0.00756 1.98361 A6 1.99112 -0.01171 0.00000 -0.00755 -0.00756 1.98355 A7 1.99130 -0.01173 0.00000 -0.00757 -0.00758 1.98372 A8 1.99107 -0.01172 0.00000 -0.00756 -0.00757 1.98350 A9 1.91148 -0.00007 0.00000 -0.00085 -0.00094 1.91054 A10 1.57083 0.04845 0.00000 0.03207 0.03207 1.60290 A11 1.99091 -0.00988 0.00000 -0.00623 -0.00627 1.98464 A12 1.99094 -0.00989 0.00000 -0.00623 -0.00627 1.98467 A13 1.57076 -0.04845 0.00000 -0.03207 -0.03207 1.53869 A14 1.57077 -0.04847 0.00000 -0.03207 -0.03207 1.53870 D1 -2.03413 -0.01091 0.00000 -0.00763 -0.00761 -2.04174 D2 0.00017 -0.00001 0.00000 -0.00001 -0.00001 0.00016 D3 2.03436 0.00850 0.00000 0.00589 0.00585 2.04020 D4 2.03373 0.01095 0.00000 0.00767 0.00764 2.04137 D5 -0.00017 0.00001 0.00000 0.00001 0.00001 -0.00016 D6 -2.03440 -0.00850 0.00000 -0.00589 -0.00585 -2.04025 D7 2.03399 0.00851 0.00000 0.00590 0.00586 2.03985 D8 -0.00017 0.00001 0.00000 0.00001 0.00001 -0.00016 D9 -2.03410 -0.01092 0.00000 -0.00765 -0.00763 -2.04173 D10 -2.03420 -0.00849 0.00000 -0.00589 -0.00585 -2.04004 D11 0.00017 -0.00001 0.00000 -0.00001 -0.00001 0.00016 D12 2.03408 0.01093 0.00000 0.00765 0.00763 2.04170 Item Value Threshold Converged? Maximum Force 0.807112 0.000450 NO RMS Force 0.277418 0.000300 NO Maximum Displacement 0.097408 0.001800 NO RMS Displacement 0.043807 0.001200 NO Predicted change in Energy=-3.572733D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.154905 -1.923991 0.615193 2 13 0 -1.560621 -0.329688 0.613316 3 17 0 -0.648350 0.583384 2.438969 4 35 0 -4.129731 -2.899435 2.564897 5 17 0 -1.534564 -1.949963 0.614263 6 17 0 -3.180942 -0.303719 0.613979 7 35 0 -0.585261 0.645322 -1.336342 8 17 0 -4.067688 -2.837017 -1.210229 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.254672 0.000000 3 Cl 3.986967 2.235832 0.000000 4 Br 2.388121 4.124633 4.926043 0.000000 5 Cl 1.620550 1.620485 3.245423 3.382509 0.000000 6 Cl 1.620481 1.620530 3.245237 3.382901 2.328236 7 Br 4.124673 2.388124 3.776346 6.352026 3.382534 8 Cl 2.235834 3.987155 6.058685 3.776152 3.245359 6 7 8 6 Cl 0.000000 7 Br 3.382602 0.000000 8 Cl 3.245250 4.926448 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.010264 -0.500213 0.000209 2 13 0 -1.010302 0.500218 0.000006 3 17 0 -1.355089 2.709306 0.000327 4 35 0 3.112181 0.633396 -0.000227 5 17 0 0.000002 -0.000085 -1.164019 6 17 0 -0.000169 -0.000144 1.164216 7 35 0 -3.112261 -0.633319 -0.000244 8 17 0 1.355450 -2.709240 0.000281 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7385375 0.2795610 0.2194913 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 166.1332518519 Hartrees. Warning! Cl atom 5 may be hypervalent but has no d functions. Warning! Cl atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1139. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 3.00D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cn816\2NDYEARHUNTLAB\CN_TRANSBR_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.000001 0.000000 -0.005890 Ang= -0.67 deg. 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. Keep R1 ints in memory in canonical form, NReq=3081800. 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) = -89.4124031348 A.U. after 13 cycles NFock= 13 Conv=0.11D-08 -V/T= 3.5467 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1139. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.582472220 -0.582657274 -0.000146137 2 13 0.582508810 0.582641534 0.000300160 3 17 -0.004728457 -0.004738777 -0.008034270 4 35 0.001763599 0.001778724 -0.004323397 5 17 0.622116075 -0.622206557 0.000028502 6 17 -0.622156080 0.622210923 -0.000178319 7 35 -0.001765630 -0.001763958 0.004324261 8 17 0.004733902 0.004735384 0.008029200 ------------------------------------------------------------------- Cartesian Forces: Max 0.622210923 RMS 0.347983105 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.599471343 RMS 0.205720364 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.13D-01 DEPred=-3.57D-01 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0184D-01 Trust test= 1.16D+00 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05872452 RMS(Int)= 0.03115877 Iteration 2 RMS(Cart)= 0.02946225 RMS(Int)= 0.00017964 Iteration 3 RMS(Cart)= 0.00006347 RMS(Int)= 0.00017513 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51290 -0.00499 -0.00710 0.00000 -0.00710 4.50580 R2 3.06240 0.59934 0.29216 0.00000 0.29216 3.35456 R3 3.06226 0.59947 0.29213 0.00000 0.29213 3.35439 R4 4.22511 -0.01041 -0.01574 0.00000 -0.01574 4.20937 R5 4.22511 -0.01041 -0.01575 0.00000 -0.01575 4.20936 R6 3.06227 0.59947 0.29213 0.00000 0.29213 3.35440 R7 3.06236 0.59938 0.29215 0.00000 0.29215 3.35451 R8 4.51290 -0.00498 -0.00709 0.00000 -0.00709 4.50581 A1 1.98457 -0.00339 -0.01255 0.00000 -0.01278 1.97179 A2 1.98500 -0.00342 -0.01259 0.00000 -0.01282 1.97218 A3 1.91040 0.00079 -0.00186 0.00000 -0.00236 1.90803 A4 1.60289 0.01747 0.06413 0.00000 0.06413 1.66703 A5 1.98361 -0.00500 -0.01512 0.00000 -0.01520 1.96841 A6 1.98355 -0.00500 -0.01513 0.00000 -0.01520 1.96835 A7 1.98372 -0.00501 -0.01516 0.00000 -0.01523 1.96849 A8 1.98350 -0.00500 -0.01514 0.00000 -0.01521 1.96829 A9 1.91054 0.00078 -0.00187 0.00000 -0.00238 1.90816 A10 1.60290 0.01746 0.06414 0.00000 0.06414 1.66704 A11 1.98464 -0.00338 -0.01253 0.00000 -0.01276 1.97188 A12 1.98467 -0.00339 -0.01254 0.00000 -0.01276 1.97191 A13 1.53869 -0.01745 -0.06414 0.00000 -0.06414 1.47455 A14 1.53870 -0.01747 -0.06413 0.00000 -0.06413 1.47457 D1 -2.04174 -0.00418 -0.01522 0.00000 -0.01509 -2.05683 D2 0.00016 -0.00001 -0.00002 0.00000 -0.00002 0.00014 D3 2.04020 0.00196 0.01169 0.00000 0.01145 2.05166 D4 2.04137 0.00422 0.01528 0.00000 0.01515 2.05652 D5 -0.00016 0.00001 0.00002 0.00000 0.00002 -0.00014 D6 -2.04025 -0.00196 -0.01169 0.00000 -0.01145 -2.05170 D7 2.03985 0.00197 0.01172 0.00000 0.01148 2.05133 D8 -0.00016 0.00001 0.00002 0.00000 0.00002 -0.00014 D9 -2.04173 -0.00420 -0.01525 0.00000 -0.01512 -2.05685 D10 -2.04004 -0.00195 -0.01169 0.00000 -0.01145 -2.05149 D11 0.00016 -0.00001 -0.00002 0.00000 -0.00002 0.00014 D12 2.04170 0.00420 0.01525 0.00000 0.01512 2.05682 Item Value Threshold Converged? Maximum Force 0.599471 0.000450 NO RMS Force 0.205720 0.000300 NO Maximum Displacement 0.200466 0.001800 NO RMS Displacement 0.086202 0.001200 NO Predicted change in Energy=-4.541093D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.201584 -1.970692 0.617150 2 13 0 -1.513940 -0.283002 0.611346 3 17 0 -0.604156 0.627550 2.429293 4 35 0 -4.177187 -2.946842 2.561506 5 17 0 -1.428482 -2.056015 0.614275 6 17 0 -3.287019 -0.197684 0.613966 7 35 0 -0.537821 0.692808 -1.332933 8 17 0 -4.111874 -2.881231 -1.200557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.386729 0.000000 3 Cl 4.096505 2.227497 0.000000 4 Br 2.384364 4.241704 5.055721 0.000000 5 Cl 1.775157 1.775074 3.342952 3.484345 0.000000 6 Cl 1.775068 1.775132 3.342780 3.484708 2.628223 7 Br 4.241779 2.384373 3.763376 6.454355 3.484383 8 Cl 2.227502 4.096712 6.147475 3.763202 3.342932 6 7 8 6 Cl 0.000000 7 Br 3.484462 0.000000 8 Cl 3.342799 5.056198 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.082957 -0.501301 0.000187 2 13 0 -1.082985 0.501280 0.000000 3 17 0 -1.482101 2.692730 0.000306 4 35 0 3.155019 0.678424 -0.000200 5 17 0 0.000000 -0.000081 -1.314028 6 17 0 -0.000147 -0.000165 1.314195 7 35 0 -3.155127 -0.678322 -0.000219 8 17 0 1.482492 -2.692679 0.000248 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7084661 0.2646468 0.2122167 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 159.9322279282 Hartrees. Warning! Cl atom 5 may be hypervalent but has no d functions. Warning! Cl atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1135. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 4.46D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cn816\2NDYEARHUNTLAB\CN_TRANSBR_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 -0.000002 -0.000001 -0.009958 Ang= -1.14 deg. 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. Keep R1 ints in memory in canonical form, NReq=3081800. 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) = -89.9384326968 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 3.6225 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1135. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.335630415 -0.335767915 0.001203499 2 13 0.335656905 0.335753639 -0.001130401 3 17 -0.004947373 -0.004955213 -0.005635525 4 35 0.002945274 0.002957463 -0.003606378 5 17 0.329676121 -0.329734070 0.000016318 6 17 -0.329704892 0.329739426 -0.000088470 7 35 -0.002948510 -0.002947015 0.003609133 8 17 0.004952890 0.004953685 0.005631825 ------------------------------------------------------------------- Cartesian Forces: Max 0.335767915 RMS 0.192121205 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.328465487 RMS 0.112958228 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.200 exceeds DXMaxT= 0.505 scaled by 0.841 Quartic linear search produced a step of 1.68168. Iteration 1 RMS(Cart)= 0.06571645 RMS(Int)= 0.09862774 Iteration 2 RMS(Cart)= 0.06355684 RMS(Int)= 0.02999736 Iteration 3 RMS(Cart)= 0.02832112 RMS(Int)= 0.00052201 Iteration 4 RMS(Cart)= 0.00000581 RMS(Int)= 0.00052200 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00052200 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.50580 -0.00536 -0.01194 0.00000 -0.01194 4.49385 R2 3.35456 0.32837 0.49133 0.00000 0.49133 3.84589 R3 3.35439 0.32847 0.49127 0.00000 0.49127 3.84566 R4 4.20937 -0.00864 -0.02648 0.00000 -0.02648 4.18289 R5 4.20936 -0.00864 -0.02649 0.00000 -0.02649 4.18287 R6 3.35440 0.32846 0.49127 0.00000 0.49127 3.84568 R7 3.35451 0.32840 0.49131 0.00000 0.49131 3.84582 R8 4.50581 -0.00536 -0.01192 0.00000 -0.01192 4.49389 A1 1.97179 0.00455 -0.02149 0.00000 -0.02218 1.94961 A2 1.97218 0.00452 -0.02155 0.00000 -0.02226 1.94992 A3 1.90803 0.00336 -0.00397 0.00000 -0.00547 1.90256 A4 1.66703 -0.02109 0.10785 0.00000 0.10781 1.77484 A5 1.96841 0.00326 -0.02556 0.00000 -0.02580 1.94261 A6 1.96835 0.00326 -0.02557 0.00000 -0.02581 1.94254 A7 1.96849 0.00325 -0.02561 0.00000 -0.02585 1.94264 A8 1.96829 0.00327 -0.02559 0.00000 -0.02582 1.94247 A9 1.90816 0.00335 -0.00400 0.00000 -0.00550 1.90266 A10 1.66704 -0.02110 0.10786 0.00000 0.10782 1.77485 A11 1.97188 0.00455 -0.02146 0.00000 -0.02217 1.94971 A12 1.97191 0.00455 -0.02146 0.00000 -0.02217 1.94974 A13 1.47455 0.02110 -0.10786 0.00000 -0.10781 1.36674 A14 1.47457 0.02109 -0.10785 0.00000 -0.10781 1.36676 D1 -2.05683 0.00453 -0.02538 0.00000 -0.02497 -2.08181 D2 0.00014 -0.00001 -0.00003 0.00000 -0.00004 0.00011 D3 2.05166 -0.00629 0.01926 0.00000 0.01857 2.07023 D4 2.05652 -0.00451 0.02547 0.00000 0.02506 2.08158 D5 -0.00014 0.00001 0.00003 0.00000 0.00004 -0.00011 D6 -2.05170 0.00629 -0.01926 0.00000 -0.01857 -2.07027 D7 2.05133 -0.00628 0.01931 0.00000 0.01861 2.06995 D8 -0.00014 0.00001 0.00003 0.00000 0.00004 -0.00011 D9 -2.05685 0.00452 -0.02542 0.00000 -0.02502 -2.08186 D10 -2.05149 0.00629 -0.01926 0.00000 -0.01857 -2.07007 D11 0.00014 -0.00001 -0.00003 0.00000 -0.00004 0.00011 D12 2.05682 -0.00451 0.02542 0.00000 0.02502 2.08184 Item Value Threshold Converged? Maximum Force 0.328465 0.000450 NO RMS Force 0.112958 0.000300 NO Maximum Displacement 0.352829 0.001800 NO RMS Displacement 0.141271 0.001200 NO Predicted change in Energy=-1.707933D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.266345 -2.035489 0.620610 2 13 0 -1.449177 -0.218229 0.607862 3 17 0 -0.542853 0.688804 2.412125 4 35 0 -4.244504 -3.014073 2.554694 5 17 0 -1.241773 -2.242667 0.614305 6 17 0 -3.473718 -0.011059 0.613952 7 35 0 -0.470537 0.760165 -1.326097 8 17 0 -4.173158 -2.942559 -1.183402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.569961 0.000000 3 Cl 4.248377 2.213480 0.000000 4 Br 2.378046 4.406899 5.237733 0.000000 5 Cl 2.035155 2.035045 3.509154 3.657400 0.000000 6 Cl 2.035034 2.035122 3.509017 3.657688 3.156208 7 Br 4.407028 2.378064 3.739602 6.599109 3.657453 8 Cl 2.213491 4.248608 6.268470 3.739461 3.509219 6 7 8 6 Cl 0.000000 7 Br 3.657550 0.000000 8 Cl 3.509044 5.238313 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.183635 -0.500200 0.000147 2 13 0 -1.183646 0.500139 -0.000005 3 17 0 -1.651737 2.663559 0.000275 4 35 0 3.217111 0.732714 -0.000155 5 17 0 -0.000011 -0.000060 -1.578047 6 17 0 -0.000100 -0.000192 1.578161 7 35 0 -3.217262 -0.732580 -0.000177 8 17 0 1.652166 -2.663536 0.000187 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6582455 0.2435457 0.2025967 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 151.3213554310 Hartrees. Warning! Cl atom 5 may be hypervalent but has no d functions. Warning! Cl atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1129. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 7.40D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cn816\2NDYEARHUNTLAB\CN_TRANSBR_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999924 -0.000003 -0.000002 -0.012306 Ang= -1.41 deg. 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. Keep R1 ints in memory in canonical form, NReq=3081800. 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) = -90.3196154874 A.U. after 13 cycles NFock= 13 Conv=0.82D-08 -V/T= 3.7017 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1129. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.137027861 -0.137100873 0.002522178 2 13 0.137042828 0.137090991 -0.002506001 3 17 -0.005013494 -0.005017880 -0.001248866 4 35 0.004474747 0.004482744 -0.001751490 5 17 0.097893059 -0.097921213 0.000004378 6 17 -0.097909010 0.097925918 -0.000023499 7 35 -0.004479046 -0.004478094 0.001756234 8 17 0.005018777 0.005018405 0.001247065 ------------------------------------------------------------------- Cartesian Forces: Max 0.137100873 RMS 0.068828914 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.110667581 RMS 0.041317709 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.018 exceeds DXMaxT= 0.505 scaled by 0.500 Quartic linear search produced a step of 0.99992. Iteration 1 RMS(Cart)= 0.07085514 RMS(Int)= 0.09867761 Iteration 2 RMS(Cart)= 0.06147878 RMS(Int)= 0.03005292 Iteration 3 RMS(Cart)= 0.02754030 RMS(Int)= 0.00064905 Iteration 4 RMS(Cart)= 0.00000490 RMS(Int)= 0.00064905 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064905 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.49385 -0.00511 -0.01194 0.00000 -0.01194 4.48192 R2 3.84589 0.11062 0.49129 0.00000 0.49129 4.33717 R3 3.84566 0.11067 0.49123 0.00000 0.49123 4.33688 R4 4.18289 -0.00513 -0.02648 0.00000 -0.02648 4.15642 R5 4.18287 -0.00512 -0.02649 0.00000 -0.02649 4.15639 R6 3.84568 0.11066 0.49123 0.00000 0.49123 4.33691 R7 3.84582 0.11064 0.49127 0.00000 0.49127 4.33710 R8 4.49389 -0.00512 -0.01192 0.00000 -0.01192 4.48197 A1 1.94961 0.00844 -0.02218 0.00000 -0.02309 1.92652 A2 1.94992 0.00842 -0.02225 0.00000 -0.02317 1.92676 A3 1.90256 0.00859 -0.00547 0.00000 -0.00732 1.89524 A4 1.77484 -0.04273 0.10780 0.00000 0.10770 1.88254 A5 1.94261 0.00750 -0.02580 0.00000 -0.02613 1.91648 A6 1.94254 0.00750 -0.02581 0.00000 -0.02613 1.91641 A7 1.94264 0.00750 -0.02585 0.00000 -0.02618 1.91646 A8 1.94247 0.00751 -0.02582 0.00000 -0.02614 1.91633 A9 1.90266 0.00858 -0.00550 0.00000 -0.00734 1.89531 A10 1.77485 -0.04273 0.10781 0.00000 0.10770 1.88256 A11 1.94971 0.00844 -0.02216 0.00000 -0.02308 1.92663 A12 1.94974 0.00843 -0.02216 0.00000 -0.02308 1.92666 A13 1.36674 0.04273 -0.10781 0.00000 -0.10770 1.25904 A14 1.36676 0.04273 -0.10780 0.00000 -0.10770 1.25905 D1 -2.08181 0.01071 -0.02497 0.00000 -0.02448 -2.10628 D2 0.00011 0.00000 -0.00004 0.00000 -0.00004 0.00007 D3 2.07023 -0.01171 0.01857 0.00000 0.01774 2.08797 D4 2.08158 -0.01070 0.02506 0.00000 0.02455 2.10614 D5 -0.00011 0.00000 0.00004 0.00000 0.00004 -0.00007 D6 -2.07027 0.01172 -0.01857 0.00000 -0.01774 -2.08802 D7 2.06995 -0.01171 0.01861 0.00000 0.01778 2.08773 D8 -0.00011 0.00000 0.00004 0.00000 0.00004 -0.00007 D9 -2.08186 0.01071 -0.02502 0.00000 -0.02452 -2.10638 D10 -2.07007 0.01171 -0.01857 0.00000 -0.01774 -2.08781 D11 0.00011 0.00000 -0.00004 0.00000 -0.00004 0.00007 D12 2.08184 -0.01070 0.02502 0.00000 0.02452 2.10636 Item Value Threshold Converged? Maximum Force 0.110668 0.000450 NO RMS Force 0.041318 0.000300 NO Maximum Displacement 0.370225 0.001800 NO RMS Displacement 0.137963 0.001200 NO Predicted change in Energy=-2.380750D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.313165 -2.082344 0.624085 2 13 0 -1.402354 -0.171399 0.604359 3 17 0 -0.498628 0.732974 2.394061 4 35 0 -4.295396 -3.064873 2.546310 5 17 0 -1.045858 -2.438514 0.614344 6 17 0 -3.669622 0.184762 0.613950 7 35 0 -0.419684 0.811082 -1.317701 8 17 0 -4.217356 -2.986796 -1.165363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.702462 0.000000 3 Cl 4.356656 2.199465 0.000000 4 Br 2.371728 4.529135 5.372362 0.000000 5 Cl 2.295133 2.294995 3.677661 3.832012 0.000000 6 Cl 2.294980 2.295092 3.677572 3.832197 3.710217 7 Br 4.529313 2.371755 3.713423 6.706322 3.832070 8 Cl 2.199481 4.356904 6.350994 3.713314 3.677821 6 7 8 6 Cl 0.000000 7 Br 3.832186 0.000000 8 Cl 3.677601 5.373024 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.256689 -0.496601 0.000103 2 13 0 -1.256685 0.496500 -0.000005 3 17 0 -1.772474 2.634631 0.000255 4 35 0 3.264427 0.765969 -0.000112 5 17 0 -0.000031 -0.000019 -1.855077 6 17 0 -0.000039 -0.000214 1.855141 7 35 0 -3.264616 -0.765813 -0.000135 8 17 0 1.772931 -2.634641 0.000116 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6080173 0.2267688 0.1960026 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 144.4387043074 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1127. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 9.99D-03 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cn816\2NDYEARHUNTLAB\CN_TRANSBR_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.000005 -0.000002 -0.008066 Ang= -0.92 deg. 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. Keep R1 ints in memory in canonical form, NReq=3081800. 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) = -90.4167092674 A.U. after 13 cycles NFock= 13 Conv=0.60D-08 -V/T= 3.7434 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 529 LenP2D= 1127. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.059368943 -0.059399399 0.003669060 2 13 0.059376785 0.059394306 -0.003668908 3 17 -0.004873173 -0.004874953 0.002859125 4 35 0.005544050 0.005548703 0.000167545 5 17 0.007465761 -0.007480495 -0.000002709 6 17 -0.007473941 0.007483479 -0.000003114 7 35 -0.005548647 -0.005548263 -0.000161826 8 17 0.004878107 0.004876622 -0.002859173 ------------------------------------------------------------------- Cartesian Forces: Max 0.059399399 RMS 0.024657078 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045666015 RMS 0.019644354 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08882 0.08882 0.10119 0.13626 0.15699 Eigenvalues --- 0.17088 0.17110 0.17270 0.18623 0.19040 Eigenvalues --- 0.20741 0.20742 0.20806 0.20806 0.27782 Eigenvalues --- 2.28661 2.70268 2.84104 RFO step: Lambda=-3.83486407D-02 EMin= 8.88201096D-02 Quartic linear search produced a step of 0.31331. Iteration 1 RMS(Cart)= 0.09829153 RMS(Int)= 0.00367469 Iteration 2 RMS(Cart)= 0.00526881 RMS(Int)= 0.00113426 Iteration 3 RMS(Cart)= 0.00001223 RMS(Int)= 0.00113420 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00113420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.48192 -0.00446 -0.00374 -0.03621 -0.03995 4.44197 R2 4.33717 0.02465 0.15392 0.01591 0.16984 4.50701 R3 4.33688 0.02467 0.15390 0.01591 0.16982 4.50670 R4 4.15642 -0.00169 -0.00829 -0.00681 -0.01511 4.14131 R5 4.15639 -0.00168 -0.00830 -0.00679 -0.01509 4.14130 R6 4.33691 0.02466 0.15391 0.01591 0.16982 4.50673 R7 4.33710 0.02465 0.15392 0.01591 0.16983 4.50693 R8 4.48197 -0.00446 -0.00374 -0.03627 -0.04000 4.44197 A1 1.92652 0.00845 -0.00723 0.02141 0.01228 1.93880 A2 1.92676 0.00843 -0.00726 0.02136 0.01221 1.93897 A3 1.89524 0.01335 -0.00229 0.07711 0.07318 1.96842 A4 1.88254 -0.04566 0.03374 -0.15706 -0.12436 1.75818 A5 1.91648 0.00770 -0.00819 0.01823 0.00789 1.92438 A6 1.91641 0.00770 -0.00819 0.01826 0.00792 1.92433 A7 1.91646 0.00770 -0.00820 0.01824 0.00789 1.92435 A8 1.91633 0.00770 -0.00819 0.01826 0.00792 1.92424 A9 1.89531 0.01334 -0.00230 0.07709 0.07315 1.96847 A10 1.88256 -0.04567 0.03374 -0.15706 -0.12436 1.75820 A11 1.92663 0.00844 -0.00723 0.02140 0.01227 1.93891 A12 1.92666 0.00844 -0.00723 0.02138 0.01226 1.93892 A13 1.25904 0.04567 -0.03374 0.15706 0.12436 1.38339 A14 1.25905 0.04566 -0.03374 0.15706 0.12436 1.38341 D1 -2.10628 0.01313 -0.00767 0.05904 0.05109 -2.05519 D2 0.00007 0.00000 -0.00001 0.00000 -0.00001 0.00006 D3 2.08797 -0.01355 0.00556 -0.06130 -0.05527 2.03270 D4 2.10614 -0.01313 0.00769 -0.05905 -0.05107 2.05507 D5 -0.00007 0.00000 0.00001 0.00000 0.00001 -0.00006 D6 -2.08802 0.01355 -0.00556 0.06131 0.05528 -2.03273 D7 2.08773 -0.01354 0.00557 -0.06128 -0.05524 2.03248 D8 -0.00007 0.00000 0.00001 0.00000 0.00001 -0.00006 D9 -2.10638 0.01313 -0.00768 0.05905 0.05109 -2.05529 D10 -2.08781 0.01354 -0.00556 0.06128 0.05525 -2.03256 D11 0.00007 0.00000 -0.00001 0.00000 -0.00001 0.00006 D12 2.10636 -0.01313 0.00768 -0.05904 -0.05108 2.05529 Item Value Threshold Converged? Maximum Force 0.045666 0.000450 NO RMS Force 0.019644 0.000300 NO Maximum Displacement 0.227147 0.001800 NO RMS Displacement 0.101599 0.001200 NO Predicted change in Energy=-2.278267D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.433335 -2.202545 0.627728 2 13 0 -1.282183 -0.051213 0.600716 3 17 0 -0.429988 0.801578 2.430770 4 35 0 -4.358617 -3.128016 2.580322 5 17 0 -1.058815 -2.425550 0.614342 6 17 0 -3.656663 0.171779 0.613972 7 35 0 -0.356541 0.874284 -1.351693 8 17 0 -4.285920 -3.055424 -1.202111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.042436 0.000000 3 Cl 4.614738 2.191480 0.000000 4 Br 2.350588 4.780168 5.558615 0.000000 5 Cl 2.385007 2.384860 3.756220 3.904770 0.000000 6 Cl 2.384844 2.384964 3.756173 3.904859 3.673545 7 Br 4.780339 2.350587 3.783875 6.891717 3.904790 8 Cl 2.191487 4.614965 6.553053 3.783829 3.756388 6 7 8 6 Cl 0.000000 7 Br 3.904888 0.000000 8 Cl 3.756190 5.559226 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.424610 -0.533540 0.000080 2 13 0 -1.424598 0.533432 -0.000015 3 17 0 -1.892853 2.674302 0.000199 4 35 0 3.347028 0.819079 -0.000083 5 17 0 -0.000047 -0.000032 -1.836759 6 17 0 -0.000006 -0.000191 1.836786 7 35 0 -3.347203 -0.818916 -0.000089 8 17 0 1.893257 -2.674331 0.000079 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5900966 0.2136627 0.1837846 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 141.2525499348 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1118. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 1.47D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cn816\2NDYEARHUNTLAB\CN_TRANSBR_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.000003 -0.000001 -0.007014 Ang= 0.80 deg. 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. Keep R1 ints in memory in canonical form, NReq=3081800. 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) = -90.4511897401 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 3.7531 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1118. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.026900161 -0.026917629 0.001472776 2 13 0.026904642 0.026913530 -0.001469355 3 17 -0.003591273 -0.003592252 0.002294781 4 35 0.003405410 0.003407775 0.001490441 5 17 -0.006775590 0.006762854 -0.000003186 6 17 0.006769320 -0.006760797 -0.000000212 7 35 -0.003406711 -0.003406608 -0.001490270 8 17 0.003594363 0.003593128 -0.002294976 ------------------------------------------------------------------- Cartesian Forces: Max 0.026917629 RMS 0.011541424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026830196 RMS 0.010745515 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -3.45D-02 DEPred=-2.28D-02 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 4.64D-01 DXNew= 8.4853D-01 1.3913D+00 Trust test= 1.51D+00 RLast= 4.64D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08882 0.08891 0.10119 0.10867 0.14501 Eigenvalues --- 0.16300 0.17088 0.17124 0.18379 0.19504 Eigenvalues --- 0.19721 0.19721 0.19800 0.19800 0.23415 Eigenvalues --- 2.42651 2.67711 2.84104 RFO step: Lambda=-7.88740394D-03 EMin= 8.88201610D-02 Quartic linear search produced a step of 1.77510. Iteration 1 RMS(Cart)= 0.14359669 RMS(Int)= 0.02958925 Iteration 2 RMS(Cart)= 0.06305092 RMS(Int)= 0.00838469 Iteration 3 RMS(Cart)= 0.00093527 RMS(Int)= 0.00831379 Iteration 4 RMS(Cart)= 0.00000528 RMS(Int)= 0.00831379 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00831379 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.44197 -0.00144 -0.07091 -0.00356 -0.07447 4.36750 R2 4.50701 0.00529 0.30148 -0.06058 0.24090 4.74791 R3 4.50670 0.00530 0.30144 -0.06057 0.24087 4.74758 R4 4.14131 -0.00088 -0.02682 -0.00559 -0.03241 4.10890 R5 4.14130 -0.00088 -0.02678 -0.00559 -0.03237 4.10893 R6 4.50673 0.00530 0.30145 -0.06057 0.24087 4.74761 R7 4.50693 0.00529 0.30147 -0.06058 0.24089 4.74782 R8 4.44197 -0.00144 -0.07101 -0.00351 -0.07452 4.36745 A1 1.93880 0.00359 0.02180 -0.00750 0.00154 1.94035 A2 1.93897 0.00359 0.02168 -0.00751 0.00144 1.94041 A3 1.96842 0.01009 0.12991 0.06926 0.19006 2.15849 A4 1.75818 -0.02683 -0.22075 -0.04290 -0.27076 1.48742 A5 1.92438 0.00290 0.01401 -0.01231 -0.01372 1.91065 A6 1.92433 0.00291 0.01406 -0.01229 -0.01367 1.91066 A7 1.92435 0.00291 0.01400 -0.01229 -0.01371 1.91064 A8 1.92424 0.00291 0.01405 -0.01229 -0.01366 1.91058 A9 1.96847 0.01009 0.12985 0.06926 0.19000 2.15847 A10 1.75820 -0.02683 -0.22075 -0.04290 -0.27076 1.48743 A11 1.93891 0.00359 0.02179 -0.00750 0.00154 1.94045 A12 1.93892 0.00359 0.02176 -0.00752 0.00150 1.94042 A13 1.38339 0.02683 0.22075 0.04290 0.27076 1.65415 A14 1.38341 0.02683 0.22075 0.04290 0.27076 1.65418 D1 -2.05519 0.00874 0.09070 0.03473 0.12003 -1.93516 D2 0.00006 0.00000 -0.00002 0.00000 -0.00002 0.00004 D3 2.03270 -0.00914 -0.09812 -0.04057 -0.13057 1.90213 D4 2.05507 -0.00874 -0.09066 -0.03473 -0.11997 1.93510 D5 -0.00006 0.00000 0.00002 0.00000 0.00002 -0.00004 D6 -2.03273 0.00914 0.09813 0.04059 0.13061 -1.90212 D7 2.03248 -0.00914 -0.09806 -0.04056 -0.13051 1.90198 D8 -0.00006 0.00000 0.00002 0.00000 0.00002 -0.00004 D9 -2.05529 0.00874 0.09069 0.03475 0.12004 -1.93525 D10 -2.03256 0.00914 0.09808 0.04056 0.13053 -1.90203 D11 0.00006 0.00000 -0.00002 0.00000 -0.00002 0.00004 D12 2.05529 -0.00874 -0.09067 -0.03474 -0.12000 1.93528 Item Value Threshold Converged? Maximum Force 0.026830 0.000450 NO RMS Force 0.010746 0.000300 NO Maximum Displacement 0.437972 0.001800 NO RMS Displacement 0.191260 0.001200 NO Predicted change in Energy=-3.388100D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.665048 -2.434310 0.637300 2 13 0 -1.050479 0.180521 0.591160 3 17 0 -0.337379 0.894107 2.517319 4 35 0 -4.449315 -3.218562 2.664967 5 17 0 -1.154854 -2.329528 0.614338 6 17 0 -3.560628 0.075720 0.614030 7 35 0 -0.266005 0.964933 -1.436334 8 17 0 -4.378356 -3.147988 -1.288733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.698032 0.000000 3 Cl 5.068157 2.174352 0.000000 4 Br 2.311182 5.235124 5.817548 0.000000 5 Cl 2.512485 2.512325 3.831635 3.981072 0.000000 6 Cl 2.512309 2.512440 3.831658 3.981005 3.401906 7 Br 5.235294 2.311154 3.954932 7.198776 3.981053 8 Cl 2.174338 5.068307 6.866882 3.954966 3.831778 6 7 8 6 Cl 0.000000 7 Br 3.981109 0.000000 8 Cl 3.831642 5.818019 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.741958 -0.620139 0.000044 2 13 0 -1.741920 0.620038 -0.000038 3 17 0 -2.019473 2.776603 0.000082 4 35 0 3.485899 0.896512 -0.000022 5 17 0 -0.000056 -0.000049 -1.700972 6 17 0 0.000045 -0.000131 1.700934 7 35 0 -3.486044 -0.896360 -0.000005 8 17 0 2.019755 -2.776658 0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5690928 0.1966094 0.1654907 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 137.5977496646 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1108. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.42D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cn816\2NDYEARHUNTLAB\CN_TRANSBR_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999981 0.000006 -0.000002 -0.006156 Ang= 0.71 deg. 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. Keep R1 ints in memory in canonical form, NReq=3081800. 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) = -90.4687884339 A.U. after 13 cycles NFock= 13 Conv=0.25D-08 -V/T= 3.7596 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1108. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.012057070 0.012054785 -0.003600460 2 13 -0.012055156 -0.012057083 0.003610668 3 17 0.000008348 0.000008688 0.001541499 4 35 -0.001363512 -0.001363719 0.004937291 5 17 -0.010340633 0.010334398 -0.000002233 6 17 0.010337060 -0.010332839 0.000000620 7 35 0.001365295 0.001365420 -0.004943192 8 17 -0.000008471 -0.000009650 -0.001544192 ------------------------------------------------------------------- Cartesian Forces: Max 0.012057083 RMS 0.006756979 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010511328 RMS 0.003874425 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.76D-02 DEPred=-3.39D-03 R= 5.19D+00 TightC=F SS= 1.41D+00 RLast= 8.59D-01 DXNew= 1.4270D+00 2.5760D+00 Trust test= 5.19D+00 RLast= 8.59D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07266 0.08882 0.08994 0.10119 0.15764 Eigenvalues --- 0.16773 0.17088 0.17125 0.17354 0.17354 Eigenvalues --- 0.17444 0.17444 0.20585 0.20802 0.24144 Eigenvalues --- 2.59515 2.61968 2.84104 RFO step: Lambda=-2.88269196D-03 EMin= 7.26645657D-02 Quartic linear search produced a step of -0.18493. Iteration 1 RMS(Cart)= 0.03150412 RMS(Int)= 0.00115467 Iteration 2 RMS(Cart)= 0.00047012 RMS(Int)= 0.00112668 Iteration 3 RMS(Cart)= 0.00000046 RMS(Int)= 0.00112668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36750 0.00526 0.01377 0.04500 0.05878 4.42628 R2 4.74791 -0.01051 -0.04455 -0.05350 -0.09805 4.64986 R3 4.74758 -0.01051 -0.04455 -0.05349 -0.09803 4.64954 R4 4.10890 0.00137 0.00599 0.00675 0.01274 4.12164 R5 4.10893 0.00137 0.00599 0.00673 0.01272 4.12165 R6 4.74761 -0.01051 -0.04455 -0.05349 -0.09803 4.64957 R7 4.74782 -0.01051 -0.04455 -0.05349 -0.09804 4.64978 R8 4.36745 0.00526 0.01378 0.04506 0.05884 4.42629 A1 1.94035 -0.00039 -0.00029 0.00171 0.00311 1.94346 A2 1.94041 -0.00039 -0.00027 0.00171 0.00314 1.94354 A3 2.15849 0.00140 -0.03515 0.01007 -0.02414 2.13435 A4 1.48742 -0.00054 0.05007 -0.02967 0.02142 1.50884 A5 1.91065 -0.00040 0.00254 0.00144 0.00603 1.91669 A6 1.91066 -0.00039 0.00253 0.00145 0.00604 1.91670 A7 1.91064 -0.00039 0.00253 0.00145 0.00605 1.91669 A8 1.91058 -0.00039 0.00253 0.00145 0.00604 1.91662 A9 2.15847 0.00141 -0.03514 0.01007 -0.02412 2.13434 A10 1.48743 -0.00054 0.05007 -0.02967 0.02142 1.50885 A11 1.94045 -0.00039 -0.00028 0.00170 0.00310 1.94355 A12 1.94042 -0.00040 -0.00028 0.00169 0.00310 1.94352 A13 1.65415 0.00054 -0.05007 0.02967 -0.02142 1.63273 A14 1.65418 0.00054 -0.05007 0.02967 -0.02142 1.63276 D1 -1.93516 0.00065 -0.02220 0.00942 -0.01193 -1.94708 D2 0.00004 0.00000 0.00000 0.00001 0.00001 0.00005 D3 1.90213 -0.00062 0.02415 -0.00865 0.01428 1.91641 D4 1.93510 -0.00065 0.02219 -0.00943 0.01191 1.94700 D5 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00005 D6 -1.90212 0.00062 -0.02415 0.00866 -0.01428 -1.91640 D7 1.90198 -0.00062 0.02413 -0.00866 0.01426 1.91624 D8 -0.00004 0.00000 0.00000 -0.00001 -0.00001 -0.00005 D9 -1.93525 0.00065 -0.02220 0.00943 -0.01192 -1.94717 D10 -1.90203 0.00062 -0.02414 0.00866 -0.01427 -1.91630 D11 0.00004 0.00000 0.00000 0.00001 0.00001 0.00005 D12 1.93528 -0.00065 0.02219 -0.00943 0.01191 1.94720 Item Value Threshold Converged? Maximum Force 0.010511 0.000450 NO RMS Force 0.003874 0.000300 NO Maximum Displacement 0.074954 0.001800 NO RMS Displacement 0.031294 0.001200 NO Predicted change in Energy=-2.205585D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.625400 -2.394646 0.632924 2 13 0 -1.090128 0.140864 0.595552 3 17 0 -0.358711 0.872787 2.515564 4 35 0 -4.438013 -3.207288 2.673896 5 17 0 -1.166054 -2.318340 0.614336 6 17 0 -3.549432 0.064541 0.614025 7 35 0 -0.277287 0.953632 -1.445286 8 17 0 -4.357037 -3.126659 -1.286964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.585779 0.000000 3 Cl 4.989159 2.181084 0.000000 4 Br 2.342284 5.170877 5.771722 0.000000 5 Cl 2.460600 2.460447 3.801284 3.967082 0.000000 6 Cl 2.460432 2.460557 3.801290 3.967052 3.370253 7 Br 5.171053 2.342290 3.962512 7.182796 3.967083 8 Cl 2.181079 4.989316 6.814792 3.962509 3.801407 6 7 8 6 Cl 0.000000 7 Br 3.967137 0.000000 8 Cl 3.801281 5.772192 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.681407 -0.622445 0.000059 2 13 0 -1.681368 0.622367 -0.000039 3 17 0 -1.962690 2.785232 0.000094 4 35 0 3.483386 0.873940 -0.000033 5 17 0 -0.000047 -0.000048 -1.685138 6 17 0 0.000029 -0.000132 1.685116 7 35 0 -3.483532 -0.873804 -0.000019 8 17 0 1.962979 -2.785273 0.000018 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5732923 0.1992095 0.1672741 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 138.4361369571 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1108. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.26D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cn816\2NDYEARHUNTLAB\CN_TRANSBR_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000000 0.000001 0.004458 Ang= -0.51 deg. 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. Keep R1 ints in memory in canonical form, NReq=3081800. 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) = -90.4718305315 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 3.7583 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1108. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.002522636 0.002515751 0.001193604 2 13 -0.002517896 -0.002516657 -0.001192695 3 17 -0.000650677 -0.000650907 0.000267527 4 35 0.001177210 0.001177561 -0.001069695 5 17 -0.006306818 0.006299125 -0.000001564 6 17 0.006302666 -0.006297322 0.000000396 7 35 -0.001178680 -0.001178471 0.001070736 8 17 0.000651560 0.000650919 -0.000268310 ------------------------------------------------------------------- Cartesian Forces: Max 0.006306818 RMS 0.002863042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005296499 RMS 0.002155428 Search for a local minimum. Step number 8 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -3.04D-03 DEPred=-2.21D-03 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 2.24D-01 DXNew= 2.4000D+00 6.7253D-01 Trust test= 1.38D+00 RLast= 2.24D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05061 0.08882 0.10119 0.10231 0.13145 Eigenvalues --- 0.16555 0.17088 0.17232 0.17551 0.17551 Eigenvalues --- 0.17638 0.17638 0.20420 0.20661 0.23847 Eigenvalues --- 2.59539 2.60007 2.84104 RFO step: Lambda=-1.17306073D-03 EMin= 5.06109602D-02 Quartic linear search produced a step of 0.42709. Iteration 1 RMS(Cart)= 0.02499178 RMS(Int)= 0.00007606 Iteration 2 RMS(Cart)= 0.00014506 RMS(Int)= 0.00003135 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.42628 -0.00175 0.02510 -0.03927 -0.01417 4.41210 R2 4.64986 -0.00530 -0.04188 -0.03525 -0.07713 4.57273 R3 4.64954 -0.00529 -0.04187 -0.03524 -0.07711 4.57243 R4 4.12164 -0.00020 0.00544 -0.00265 0.00279 4.12443 R5 4.12165 -0.00020 0.00543 -0.00265 0.00278 4.12443 R6 4.64957 -0.00529 -0.04187 -0.03524 -0.07711 4.57246 R7 4.64978 -0.00529 -0.04187 -0.03525 -0.07712 4.57266 R8 4.42629 -0.00175 0.02513 -0.03932 -0.01419 4.41210 A1 1.94346 -0.00024 0.00133 -0.00057 0.00071 1.94417 A2 1.94354 -0.00024 0.00134 -0.00057 0.00072 1.94426 A3 2.13435 0.00188 -0.01031 0.01106 0.00074 2.13509 A4 1.50884 -0.00233 0.00915 -0.01977 -0.01065 1.49819 A5 1.91669 -0.00022 0.00258 0.00001 0.00254 1.91922 A6 1.91670 -0.00022 0.00258 0.00002 0.00255 1.91925 A7 1.91669 -0.00022 0.00258 0.00003 0.00256 1.91925 A8 1.91662 -0.00022 0.00258 0.00003 0.00256 1.91918 A9 2.13434 0.00188 -0.01030 0.01106 0.00074 2.13509 A10 1.50885 -0.00233 0.00915 -0.01977 -0.01065 1.49820 A11 1.94355 -0.00024 0.00133 -0.00058 0.00070 1.94425 A12 1.94352 -0.00024 0.00133 -0.00058 0.00069 1.94422 A13 1.63273 0.00233 -0.00915 0.01977 0.01066 1.64339 A14 1.63276 0.00233 -0.00915 0.01977 0.01065 1.64341 D1 -1.94708 0.00120 -0.00509 0.00850 0.00337 -1.94371 D2 0.00005 0.00000 0.00000 0.00000 0.00001 0.00006 D3 1.91641 -0.00108 0.00610 -0.00710 -0.00097 1.91544 D4 1.94700 -0.00120 0.00508 -0.00850 -0.00338 1.94362 D5 -0.00005 0.00000 0.00000 0.00000 -0.00001 -0.00006 D6 -1.91640 0.00109 -0.00610 0.00711 0.00098 -1.91542 D7 1.91624 -0.00108 0.00609 -0.00710 -0.00098 1.91526 D8 -0.00005 0.00000 0.00000 0.00000 -0.00001 -0.00006 D9 -1.94717 0.00121 -0.00509 0.00851 0.00339 -1.94378 D10 -1.91630 0.00108 -0.00609 0.00710 0.00097 -1.91533 D11 0.00005 0.00000 0.00000 0.00000 0.00001 0.00006 D12 1.94720 -0.00120 0.00509 -0.00850 -0.00338 1.94382 Item Value Threshold Converged? Maximum Force 0.005296 0.000450 NO RMS Force 0.002155 0.000300 NO Maximum Displacement 0.049944 0.001800 NO RMS Displacement 0.025042 0.001200 NO Predicted change in Energy=-9.375273D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.610606 -2.379842 0.632130 2 13 0 -1.104921 0.126067 0.596358 3 17 0 -0.371972 0.859523 2.516873 4 35 0 -4.418464 -3.187743 2.668274 5 17 0 -1.192483 -2.291922 0.614329 6 17 0 -3.523004 0.038130 0.614025 7 35 0 -0.296859 0.934060 -1.439666 8 17 0 -4.343754 -3.113383 -1.288276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.543913 0.000000 3 Cl 4.953230 2.182556 0.000000 4 Br 2.334785 5.123841 5.725153 0.000000 5 Cl 2.419786 2.419640 3.771540 3.927868 0.000000 6 Cl 2.419626 2.419746 3.771540 3.927855 3.295523 7 Br 5.123984 2.334783 3.957954 7.131064 3.927849 8 Cl 2.182555 4.953374 6.785144 3.957954 3.771632 6 7 8 6 Cl 0.000000 7 Br 3.927894 0.000000 8 Cl 3.771527 5.725563 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.659747 -0.620611 0.000068 2 13 0 -1.659716 0.620550 -0.000042 3 17 0 -1.936502 2.785484 0.000088 4 35 0 3.458128 0.868364 -0.000034 5 17 0 -0.000045 -0.000054 -1.647769 6 17 0 0.000013 -0.000127 1.647754 7 35 0 -3.458249 -0.868238 -0.000020 8 17 0 1.936759 -2.785516 0.000018 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5800452 0.2030067 0.1695353 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 139.6337261388 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1110. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.17D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cn816\2NDYEARHUNTLAB\CN_TRANSBR_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 0.000941 Ang= 0.11 deg. 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. Keep R1 ints in memory in canonical form, NReq=3081800. 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) = -90.4727787971 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 3.7540 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1110. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.001352497 -0.001362612 -0.000399139 2 13 0.001356701 0.001360373 0.000399820 3 17 -0.000619955 -0.000620384 -0.000067521 4 35 0.000364615 0.000365226 0.000389656 5 17 -0.000469617 0.000461057 -0.000000372 6 17 0.000464927 -0.000459324 0.000000011 7 35 -0.000364997 -0.000364917 -0.000390063 8 17 0.000620824 0.000620582 0.000067608 ------------------------------------------------------------------- Cartesian Forces: Max 0.001362612 RMS 0.000675223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001403344 RMS 0.000592701 Search for a local minimum. Step number 9 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 9 DE= -9.48D-04 DEPred=-9.38D-04 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.57D-01 DXNew= 2.4000D+00 4.7186D-01 Trust test= 1.01D+00 RLast= 1.57D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06655 0.08882 0.09333 0.10119 0.11956 Eigenvalues --- 0.16631 0.17088 0.17241 0.17469 0.17469 Eigenvalues --- 0.17548 0.17549 0.20485 0.20700 0.23755 Eigenvalues --- 2.58295 2.59737 2.84104 RFO step: Lambda=-1.07875393D-04 EMin= 6.65525497D-02 Quartic linear search produced a step of 0.02567. Iteration 1 RMS(Cart)= 0.00719414 RMS(Int)= 0.00003580 Iteration 2 RMS(Cart)= 0.00003149 RMS(Int)= 0.00001576 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.41210 0.00009 -0.00036 0.00378 0.00341 4.41552 R2 4.57273 -0.00004 -0.00198 0.00354 0.00156 4.57429 R3 4.57243 -0.00003 -0.00198 0.00354 0.00156 4.57399 R4 4.12443 -0.00048 0.00007 -0.00300 -0.00292 4.12151 R5 4.12443 -0.00048 0.00007 -0.00299 -0.00292 4.12151 R6 4.57246 -0.00003 -0.00198 0.00354 0.00156 4.57402 R7 4.57266 -0.00003 -0.00198 0.00354 0.00156 4.57422 R8 4.41210 0.00009 -0.00036 0.00378 0.00342 4.41552 A1 1.94417 -0.00029 0.00002 -0.00172 -0.00172 1.94245 A2 1.94426 -0.00029 0.00002 -0.00172 -0.00173 1.94253 A3 2.13509 0.00140 0.00002 0.01130 0.01131 2.14640 A4 1.49819 -0.00083 -0.00027 -0.00991 -0.01019 1.48799 A5 1.91922 -0.00038 0.00007 -0.00256 -0.00252 1.91671 A6 1.91925 -0.00038 0.00007 -0.00255 -0.00251 1.91673 A7 1.91925 -0.00038 0.00007 -0.00255 -0.00251 1.91674 A8 1.91918 -0.00038 0.00007 -0.00255 -0.00251 1.91667 A9 2.13509 0.00140 0.00002 0.01130 0.01131 2.14640 A10 1.49820 -0.00083 -0.00027 -0.00991 -0.01020 1.48800 A11 1.94425 -0.00029 0.00002 -0.00172 -0.00172 1.94253 A12 1.94422 -0.00029 0.00002 -0.00172 -0.00173 1.94249 A13 1.64339 0.00083 0.00027 0.00991 0.01020 1.65358 A14 1.64341 0.00083 0.00027 0.00991 0.01019 1.65361 D1 -1.94371 0.00066 0.00009 0.00587 0.00594 -1.93777 D2 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D3 1.91544 -0.00072 -0.00002 -0.00642 -0.00642 1.90902 D4 1.94362 -0.00066 -0.00009 -0.00586 -0.00593 1.93769 D5 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D6 -1.91542 0.00072 0.00003 0.00642 0.00643 -1.90899 D7 1.91526 -0.00072 -0.00003 -0.00641 -0.00642 1.90884 D8 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00006 D9 -1.94378 0.00066 0.00009 0.00587 0.00594 -1.93784 D10 -1.91533 0.00072 0.00002 0.00642 0.00642 -1.90891 D11 0.00006 0.00000 0.00000 0.00000 0.00000 0.00006 D12 1.94382 -0.00066 -0.00009 -0.00587 -0.00594 1.93788 Item Value Threshold Converged? Maximum Force 0.001403 0.000450 NO RMS Force 0.000593 0.000300 NO Maximum Displacement 0.013655 0.001800 NO RMS Displacement 0.007191 0.001200 NO Predicted change in Energy=-5.450242D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.616960 -2.386198 0.631992 2 13 0 -1.098567 0.132422 0.596501 3 17 0 -0.374593 0.856892 2.522067 4 35 0 -4.418120 -3.187384 2.675494 5 17 0 -1.198491 -2.285917 0.614329 6 17 0 -3.516998 0.032124 0.614030 7 35 0 -0.297223 0.933706 -1.446892 8 17 0 -4.341112 -3.110753 -1.293474 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.561883 0.000000 3 Cl 4.960137 2.181009 0.000000 4 Br 2.336591 5.134467 5.720998 0.000000 5 Cl 2.420612 2.420468 3.767694 3.927729 0.000000 6 Cl 2.420454 2.420573 3.767699 3.927708 3.278535 7 Br 5.134606 2.336592 3.970456 7.138575 3.927708 8 Cl 2.181007 4.960270 6.784823 3.970455 3.767776 6 7 8 6 Cl 0.000000 7 Br 3.927748 0.000000 8 Cl 3.767680 5.721383 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.666493 -0.628205 0.000065 2 13 0 -1.666461 0.628150 -0.000045 3 17 0 -1.924081 2.793890 0.000077 4 35 0 3.462472 0.866492 -0.000028 5 17 0 -0.000045 -0.000054 -1.639277 6 17 0 0.000014 -0.000120 1.639258 7 35 0 -3.462586 -0.866372 -0.000013 8 17 0 1.924323 -2.793919 0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5791616 0.2029544 0.1692018 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 139.6368237860 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1110. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.19D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cn816\2NDYEARHUNTLAB\CN_TRANSBR_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000977 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=3081800. 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) = -90.4728445015 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 3.7539 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1110. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000529111 -0.000538809 0.000234449 2 13 0.000533626 0.000537053 -0.000234437 3 17 -0.000311608 -0.000311903 0.000069614 4 35 0.000380033 0.000380517 -0.000170158 5 17 0.000165469 -0.000173659 -0.000000127 6 17 -0.000169959 0.000175400 0.000000030 7 35 -0.000380615 -0.000380534 0.000170403 8 17 0.000312165 0.000311935 -0.000069773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000538809 RMS 0.000316643 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000838593 RMS 0.000334210 Search for a local minimum. Step number 10 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -6.57D-05 DEPred=-5.45D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 3.26D-02 DXNew= 2.4000D+00 9.7905D-02 Trust test= 1.21D+00 RLast= 3.26D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.06292 0.08010 0.08882 0.10119 0.11560 Eigenvalues --- 0.16743 0.17083 0.17088 0.17376 0.17376 Eigenvalues --- 0.17455 0.17455 0.20565 0.20765 0.25086 Eigenvalues --- 2.57833 2.60287 2.84104 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-9.80377379D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.24906 -0.24906 Iteration 1 RMS(Cart)= 0.00485668 RMS(Int)= 0.00001212 Iteration 2 RMS(Cart)= 0.00001051 RMS(Int)= 0.00000621 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000621 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.41552 -0.00041 0.00085 -0.00458 -0.00373 4.41179 R2 4.57429 -0.00001 0.00039 0.00034 0.00073 4.57502 R3 4.57399 0.00000 0.00039 0.00034 0.00073 4.57473 R4 4.12151 -0.00015 -0.00073 -0.00078 -0.00150 4.12000 R5 4.12151 -0.00015 -0.00073 -0.00078 -0.00150 4.12001 R6 4.57402 0.00000 0.00039 0.00034 0.00073 4.57475 R7 4.57422 0.00000 0.00039 0.00034 0.00073 4.57495 R8 4.41552 -0.00041 0.00085 -0.00458 -0.00373 4.41179 A1 1.94245 -0.00035 -0.00043 -0.00184 -0.00228 1.94018 A2 1.94253 -0.00035 -0.00043 -0.00185 -0.00228 1.94025 A3 2.14640 0.00084 0.00282 0.00468 0.00750 2.15390 A4 1.48799 0.00035 -0.00254 0.00136 -0.00119 1.48680 A5 1.91671 -0.00035 -0.00063 -0.00186 -0.00250 1.91421 A6 1.91673 -0.00035 -0.00063 -0.00186 -0.00249 1.91424 A7 1.91674 -0.00035 -0.00063 -0.00186 -0.00249 1.91424 A8 1.91667 -0.00035 -0.00062 -0.00185 -0.00249 1.91418 A9 2.14640 0.00084 0.00282 0.00468 0.00750 2.15390 A10 1.48800 0.00035 -0.00254 0.00135 -0.00119 1.48681 A11 1.94253 -0.00035 -0.00043 -0.00184 -0.00228 1.94024 A12 1.94249 -0.00035 -0.00043 -0.00185 -0.00228 1.94020 A13 1.65358 -0.00035 0.00254 -0.00135 0.00119 1.65477 A14 1.65361 -0.00035 0.00254 -0.00136 0.00119 1.65480 D1 -1.93777 0.00026 0.00148 0.00157 0.00305 -1.93472 D2 0.00006 0.00000 0.00000 0.00000 0.00000 0.00005 D3 1.90902 -0.00026 -0.00160 -0.00157 -0.00316 1.90586 D4 1.93769 -0.00026 -0.00148 -0.00157 -0.00304 1.93465 D5 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00005 D6 -1.90899 0.00026 0.00160 0.00157 0.00317 -1.90582 D7 1.90884 -0.00026 -0.00160 -0.00157 -0.00316 1.90569 D8 -0.00006 0.00000 0.00000 0.00000 0.00000 -0.00005 D9 -1.93784 0.00026 0.00148 0.00157 0.00305 -1.93479 D10 -1.90891 0.00026 0.00160 0.00157 0.00316 -1.90575 D11 0.00006 0.00000 0.00000 0.00000 0.00000 0.00005 D12 1.93788 -0.00026 -0.00148 -0.00157 -0.00304 1.93483 Item Value Threshold Converged? Maximum Force 0.000839 0.000450 NO RMS Force 0.000334 0.000300 NO Maximum Displacement 0.009524 0.001800 NO RMS Displacement 0.004854 0.001200 NO Predicted change in Energy=-1.379510D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.617850 -2.387089 0.632006 2 13 0 -1.097677 0.133312 0.596489 3 17 0 -0.379231 0.852244 2.525298 4 35 0 -4.413100 -3.182351 2.677877 5 17 0 -1.199056 -2.285353 0.614329 6 17 0 -3.516433 0.031560 0.614034 7 35 0 -0.302262 0.928676 -1.449276 8 17 0 -4.336454 -3.106106 -1.296710 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.564401 0.000000 3 Cl 4.956459 2.180214 0.000000 4 Br 2.334620 5.130090 5.707305 0.000000 5 Cl 2.420997 2.420854 3.764097 3.923380 0.000000 6 Cl 2.420841 2.420959 3.764106 3.923350 3.276937 7 Br 5.130220 2.334619 3.976054 7.129721 3.923352 8 Cl 2.180211 4.956582 6.777602 3.976056 3.764169 6 7 8 6 Cl 0.000000 7 Br 3.923386 0.000000 8 Cl 3.764083 5.707665 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.666397 -0.632016 0.000062 2 13 0 -1.666366 0.631965 -0.000046 3 17 0 -1.911140 2.798394 0.000066 4 35 0 3.458461 0.864299 -0.000022 5 17 0 -0.000045 -0.000054 -1.638479 6 17 0 0.000014 -0.000115 1.638458 7 35 0 -3.458567 -0.864184 -0.000006 8 17 0 1.911365 -2.798422 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5783392 0.2036137 0.1695682 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 139.7231782706 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1110. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.19D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cn816\2NDYEARHUNTLAB\CN_TRANSBR_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000725 Ang= 0.08 deg. Keep R1 ints in memory in canonical form, NReq=3081800. 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) = -90.4728643678 A.U. after 7 cycles NFock= 7 Conv=0.93D-08 -V/T= 3.7537 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1110. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000048497 -0.000057890 0.000028925 2 13 0.000052785 0.000056141 -0.000028717 3 17 -0.000136734 -0.000136934 0.000145245 4 35 0.000130460 0.000130818 0.000112788 5 17 0.000248186 -0.000256199 0.000000044 6 17 -0.000252522 0.000257884 0.000000112 7 35 -0.000130744 -0.000130689 -0.000112925 8 17 0.000137065 0.000136869 -0.000145471 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257884 RMS 0.000141688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000486384 RMS 0.000240623 Search for a local minimum. Step number 11 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -1.99D-05 DEPred=-1.38D-05 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 1.66D-02 DXNew= 2.4000D+00 4.9775D-02 Trust test= 1.44D+00 RLast= 1.66D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.04980 0.07002 0.08882 0.10119 0.11847 Eigenvalues --- 0.16774 0.16863 0.17088 0.17359 0.17359 Eigenvalues --- 0.17438 0.17438 0.20589 0.20785 0.23703 Eigenvalues --- 2.57784 2.60407 2.84104 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-5.54394481D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.91182 -1.02871 0.11689 Iteration 1 RMS(Cart)= 0.00656631 RMS(Int)= 0.00001182 Iteration 2 RMS(Cart)= 0.00001200 RMS(Int)= 0.00000164 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000164 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.41179 0.00001 -0.00380 0.00303 -0.00077 4.41103 R2 4.57502 0.00000 0.00048 0.00034 0.00082 4.57584 R3 4.57473 0.00001 0.00048 0.00035 0.00083 4.57556 R4 4.12000 0.00004 -0.00103 0.00036 -0.00067 4.11934 R5 4.12001 0.00004 -0.00103 0.00036 -0.00067 4.11934 R6 4.57475 0.00001 0.00048 0.00035 0.00083 4.57558 R7 4.57495 0.00001 0.00048 0.00034 0.00083 4.57578 R8 4.41179 0.00001 -0.00380 0.00303 -0.00077 4.41102 A1 1.94018 -0.00025 -0.00187 -0.00109 -0.00296 1.93722 A2 1.94025 -0.00025 -0.00188 -0.00109 -0.00297 1.93728 A3 2.15390 0.00048 0.00552 0.00247 0.00799 2.16189 A4 1.48680 0.00049 0.00011 0.00163 0.00174 1.48855 A5 1.91421 -0.00025 -0.00198 -0.00118 -0.00316 1.91105 A6 1.91424 -0.00025 -0.00198 -0.00118 -0.00316 1.91109 A7 1.91424 -0.00025 -0.00198 -0.00118 -0.00316 1.91109 A8 1.91418 -0.00025 -0.00198 -0.00118 -0.00315 1.91103 A9 2.15390 0.00048 0.00552 0.00247 0.00799 2.16189 A10 1.48681 0.00049 0.00011 0.00163 0.00174 1.48855 A11 1.94024 -0.00025 -0.00188 -0.00109 -0.00296 1.93728 A12 1.94020 -0.00025 -0.00188 -0.00109 -0.00297 1.93724 A13 1.65477 -0.00049 -0.00011 -0.00163 -0.00174 1.65303 A14 1.65480 -0.00049 -0.00011 -0.00163 -0.00174 1.65305 D1 -1.93472 0.00009 0.00208 0.00061 0.00269 -1.93203 D2 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D3 1.90586 -0.00010 -0.00213 -0.00073 -0.00286 1.90300 D4 1.93465 -0.00009 -0.00208 -0.00060 -0.00268 1.93197 D5 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D6 -1.90582 0.00010 0.00214 0.00073 0.00287 -1.90296 D7 1.90569 -0.00010 -0.00213 -0.00072 -0.00285 1.90284 D8 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D9 -1.93479 0.00009 0.00208 0.00061 0.00269 -1.93210 D10 -1.90575 0.00010 0.00213 0.00072 0.00286 -1.90290 D11 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D12 1.93483 -0.00009 -0.00208 -0.00061 -0.00269 1.93214 Item Value Threshold Converged? Maximum Force 0.000486 0.000450 NO RMS Force 0.000241 0.000300 YES Maximum Displacement 0.012560 0.001800 NO RMS Displacement 0.006568 0.001200 NO Predicted change in Energy=-8.868993D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.617068 -2.386310 0.631867 2 13 0 -1.098459 0.132532 0.596632 3 17 0 -0.385850 0.845610 2.529377 4 35 0 -4.406712 -3.175944 2.681622 5 17 0 -1.197751 -2.286659 0.614331 6 17 0 -3.517740 0.032866 0.614040 7 35 0 -0.308677 0.922274 -1.453028 8 17 0 -4.329807 -3.099475 -1.300796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.562191 0.000000 3 Cl 4.948396 2.179862 0.000000 4 Br 2.334214 5.122279 5.688885 0.000000 5 Cl 2.421432 2.421293 3.760013 3.919432 0.000000 6 Cl 2.421281 2.421396 3.760027 3.919392 3.280632 7 Br 5.122399 2.334213 3.983891 7.119313 3.919398 8 Cl 2.179859 4.948506 6.766736 3.983894 3.760074 6 7 8 6 Cl 0.000000 7 Br 3.919426 0.000000 8 Cl 3.760001 5.689212 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.663331 -0.636954 0.000058 2 13 0 -1.663301 0.636908 -0.000048 3 17 0 -1.892155 2.804723 0.000050 4 35 0 3.454106 0.860270 -0.000014 5 17 0 -0.000045 -0.000054 -1.640329 6 17 0 0.000015 -0.000106 1.640303 7 35 0 -3.454202 -0.860163 0.000003 8 17 0 1.892359 -2.804749 -0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5769191 0.2044325 0.1700611 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 139.8008608457 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1110. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.18D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cn816\2NDYEARHUNTLAB\CN_TRANSBR_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000001 0.000000 0.001174 Ang= 0.13 deg. Keep R1 ints in memory in canonical form, NReq=3081800. 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) = -90.4728764305 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 3.7536 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1110. LDataN: DoStor=T MaxTD1= 5 Len= 102 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000159776 0.000150767 0.000020509 2 13 -0.000155686 -0.000152358 -0.000020612 3 17 0.000008568 0.000008461 0.000111641 4 35 -0.000003636 -0.000003442 0.000084026 5 17 0.000130906 -0.000138686 0.000000204 6 17 -0.000134982 0.000140292 0.000000209 7 35 0.000003493 0.000003520 -0.000084151 8 17 -0.000008440 -0.000008555 -0.000111825 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159776 RMS 0.000093603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000286695 RMS 0.000111889 Search for a local minimum. Step number 12 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -1.21D-05 DEPred=-8.87D-06 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 1.68D-02 DXNew= 2.4000D+00 5.0304D-02 Trust test= 1.36D+00 RLast= 1.68D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.04959 0.06988 0.08882 0.10119 0.12109 Eigenvalues --- 0.15503 0.16788 0.17088 0.17365 0.17365 Eigenvalues --- 0.17443 0.17443 0.18343 0.20598 0.20793 Eigenvalues --- 2.57875 2.60407 2.84103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-1.12378041D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.67386 -1.05737 0.30192 0.08159 Iteration 1 RMS(Cart)= 0.00279396 RMS(Int)= 0.00000573 Iteration 2 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000559 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.41103 0.00008 0.00063 -0.00002 0.00062 4.41164 R2 4.57584 -0.00001 0.00015 -0.00041 -0.00026 4.57559 R3 4.57556 -0.00001 0.00015 -0.00040 -0.00025 4.57531 R4 4.11934 0.00010 0.00037 0.00029 0.00066 4.11999 R5 4.11934 0.00010 0.00037 0.00029 0.00065 4.12000 R6 4.57558 -0.00001 0.00015 -0.00040 -0.00025 4.57533 R7 4.57578 -0.00001 0.00015 -0.00040 -0.00025 4.57552 R8 4.41102 0.00008 0.00063 -0.00002 0.00062 4.41164 A1 1.93722 -0.00008 -0.00098 -0.00002 -0.00099 1.93623 A2 1.93728 -0.00008 -0.00098 -0.00002 -0.00100 1.93629 A3 2.16189 0.00008 0.00158 0.00005 0.00163 2.16352 A4 1.48855 0.00029 0.00246 -0.00001 0.00246 1.49100 A5 1.91105 -0.00008 -0.00097 -0.00001 -0.00097 1.91008 A6 1.91109 -0.00007 -0.00097 -0.00001 -0.00097 1.91012 A7 1.91109 -0.00008 -0.00097 -0.00001 -0.00097 1.91012 A8 1.91103 -0.00007 -0.00096 -0.00001 -0.00097 1.91007 A9 2.16189 0.00008 0.00158 0.00005 0.00163 2.16352 A10 1.48855 0.00029 0.00246 -0.00001 0.00246 1.49101 A11 1.93728 -0.00008 -0.00098 -0.00002 -0.00099 1.93628 A12 1.93724 -0.00008 -0.00098 -0.00002 -0.00100 1.93624 A13 1.65303 -0.00029 -0.00246 0.00001 -0.00246 1.65057 A14 1.65305 -0.00029 -0.00246 0.00001 -0.00246 1.65060 D1 -1.93203 -0.00002 0.00016 0.00002 0.00019 -1.93184 D2 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D3 1.90300 0.00002 -0.00019 -0.00001 -0.00021 1.90279 D4 1.93197 0.00002 -0.00016 -0.00002 -0.00019 1.93178 D5 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D6 -1.90296 -0.00002 0.00019 0.00002 0.00022 -1.90274 D7 1.90284 0.00002 -0.00019 -0.00001 -0.00021 1.90263 D8 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D9 -1.93210 -0.00002 0.00016 0.00003 0.00020 -1.93190 D10 -1.90290 -0.00002 0.00019 0.00001 0.00021 -1.90268 D11 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D12 1.93214 0.00002 -0.00016 -0.00003 -0.00019 1.93195 Item Value Threshold Converged? Maximum Force 0.000287 0.000450 YES RMS Force 0.000112 0.000300 YES Maximum Displacement 0.004821 0.001800 NO RMS Displacement 0.002795 0.001200 NO Predicted change in Energy=-1.370175D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.615572 -2.384816 0.631787 2 13 0 -1.099955 0.131037 0.596714 3 17 0 -0.388387 0.843065 2.530621 4 35 0 -4.404204 -3.173428 2.682697 5 17 0 -1.196269 -2.288142 0.614333 6 17 0 -3.519223 0.034349 0.614044 7 35 0 -0.311198 0.919758 -1.454106 8 17 0 -4.327256 -3.096931 -1.302043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.557960 0.000000 3 Cl 4.943633 2.180208 0.000000 4 Br 2.334541 5.117507 5.681736 0.000000 5 Cl 2.421296 2.421160 3.758894 3.918252 0.000000 6 Cl 2.421148 2.421261 3.758912 3.918207 3.284825 7 Br 5.117621 2.334541 3.986212 7.114774 3.918216 8 Cl 2.180206 4.943737 6.762216 3.986216 3.758951 6 7 8 6 Cl 0.000000 7 Br 3.918241 0.000000 8 Cl 3.758886 5.682046 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.660585 -0.638203 0.000056 2 13 0 -1.660555 0.638160 -0.000048 3 17 0 -1.885062 2.806778 0.000043 4 35 0 3.452205 0.858520 -0.000010 5 17 0 -0.000045 -0.000052 -1.642426 6 17 0 0.000016 -0.000100 1.642399 7 35 0 -3.452296 -0.858419 0.000007 8 17 0 1.885255 -2.806802 -0.000015 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5763257 0.2047609 0.1702918 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 64 symmetry adapted cartesian basis functions of A symmetry. There are 64 symmetry adapted basis functions of A symmetry. 64 basis functions, 96 primitive gaussians, 64 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 139.8237817463 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 528 NPrTT= 1192 LenC2= 528 LenP2D= 1114. LDataN: DoStor=T MaxTD1= 4 Len= 56 NBasis= 64 RedAO= T EigKep= 2.17D-02 NBF= 64 NBsUse= 64 1.00D-06 EigRej= -1.00D+00 NBFU= 64 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cn816\2NDYEARHUNTLAB\CN_TRANSBR_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000448 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=3081800. 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) = -90.4728784817 A.U. after 7 cycles NFock= 7 Conv=0.23D-08 -V/T= 3.7537 1 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=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000010991 0.000002185 0.000006346 2 13 -0.000007083 -0.000003706 -0.000006683 3 17 0.000002289 0.000002200 0.000009319 4 35 -0.000002302 -0.000002177 0.000000073 5 17 -0.000001250 -0.000006396 0.000000226 6 17 -0.000002646 0.000007926 0.000000218 7 35 0.000002180 0.000002191 -0.000000127 8 17 -0.000002179 -0.000002224 -0.000009371 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010991 RMS 0.000005004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000008909 RMS 0.000003355 Search for a local minimum. Step number 13 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 DE= -2.05D-06 DEPred=-1.37D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 6.28D-03 DXNew= 2.4000D+00 1.8826D-02 Trust test= 1.50D+00 RLast= 6.28D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05106 0.06916 0.08882 0.10119 0.11656 Eigenvalues --- 0.12339 0.16777 0.17088 0.17140 0.17383 Eigenvalues --- 0.17383 0.17461 0.17461 0.20589 0.20786 Eigenvalues --- 2.57988 2.60314 2.84102 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.03112 -0.04136 0.01039 0.00021 -0.00036 Iteration 1 RMS(Cart)= 0.00002919 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.41164 0.00000 0.00003 -0.00001 0.00002 4.41166 R2 4.57559 0.00000 -0.00002 0.00002 0.00001 4.57559 R3 4.57531 0.00000 -0.00002 0.00002 0.00001 4.57532 R4 4.11999 0.00001 0.00003 0.00003 0.00006 4.12005 R5 4.12000 0.00001 0.00003 0.00003 0.00006 4.12005 R6 4.57533 0.00000 -0.00002 0.00002 0.00001 4.57534 R7 4.57552 0.00000 -0.00002 0.00002 0.00001 4.57553 R8 4.41164 0.00000 0.00003 -0.00001 0.00002 4.41166 A1 1.93623 0.00000 0.00000 0.00001 0.00000 1.93623 A2 1.93629 0.00000 0.00000 0.00000 0.00000 1.93629 A3 2.16352 0.00000 -0.00003 0.00000 -0.00002 2.16350 A4 1.49100 0.00001 0.00005 0.00000 0.00005 1.49105 A5 1.91008 0.00000 0.00000 -0.00001 0.00000 1.91007 A6 1.91012 0.00000 0.00000 0.00000 0.00000 1.91012 A7 1.91012 0.00000 0.00000 -0.00001 0.00000 1.91011 A8 1.91007 0.00000 0.00000 0.00000 0.00000 1.91006 A9 2.16352 0.00000 -0.00003 0.00000 -0.00002 2.16349 A10 1.49101 0.00001 0.00005 0.00000 0.00005 1.49106 A11 1.93628 0.00000 0.00000 0.00000 0.00000 1.93629 A12 1.93624 0.00000 0.00000 0.00000 0.00000 1.93624 A13 1.65057 -0.00001 -0.00005 0.00000 -0.00005 1.65052 A14 1.65060 -0.00001 -0.00005 0.00000 -0.00005 1.65054 D1 -1.93184 0.00000 -0.00002 0.00000 -0.00002 -1.93186 D2 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D3 1.90279 0.00000 0.00002 -0.00001 0.00001 1.90280 D4 1.93178 0.00000 0.00002 0.00001 0.00002 1.93181 D5 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D6 -1.90274 0.00000 -0.00002 0.00001 -0.00001 -1.90275 D7 1.90263 0.00000 0.00002 -0.00001 0.00001 1.90265 D8 -0.00005 0.00000 0.00000 0.00000 0.00000 -0.00005 D9 -1.93190 0.00000 -0.00002 0.00000 -0.00002 -1.93192 D10 -1.90268 0.00000 -0.00002 0.00001 -0.00001 -1.90270 D11 0.00005 0.00000 0.00000 0.00000 0.00000 0.00005 D12 1.93195 0.00000 0.00002 0.00000 0.00002 1.93197 Item Value Threshold Converged? Maximum Force 0.000009 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000065 0.001800 YES RMS Displacement 0.000029 0.001200 YES Predicted change in Energy=-1.286120D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.3345 -DE/DX = 0.0 ! ! R2 R(1,5) 2.4213 -DE/DX = 0.0 ! ! R3 R(1,6) 2.4211 -DE/DX = 0.0 ! ! R4 R(1,8) 2.1802 -DE/DX = 0.0 ! ! R5 R(2,3) 2.1802 -DE/DX = 0.0 ! ! R6 R(2,5) 2.4212 -DE/DX = 0.0 ! ! R7 R(2,6) 2.4213 -DE/DX = 0.0 ! ! R8 R(2,7) 2.3345 -DE/DX = 0.0 ! ! A1 A(4,1,5) 110.9377 -DE/DX = 0.0 ! ! A2 A(4,1,6) 110.941 -DE/DX = 0.0 ! ! A3 A(4,1,8) 123.9606 -DE/DX = 0.0 ! ! A4 A(5,1,6) 85.4282 -DE/DX = 0.0 ! ! A5 A(5,1,8) 109.4393 -DE/DX = 0.0 ! ! A6 A(6,1,8) 109.4419 -DE/DX = 0.0 ! ! A7 A(3,2,5) 109.4417 -DE/DX = 0.0 ! ! A8 A(3,2,6) 109.4388 -DE/DX = 0.0 ! ! A9 A(3,2,7) 123.9604 -DE/DX = 0.0 ! ! A10 A(5,2,6) 85.4287 -DE/DX = 0.0 ! ! A11 A(5,2,7) 110.9409 -DE/DX = 0.0 ! ! A12 A(6,2,7) 110.9384 -DE/DX = 0.0 ! ! A13 A(1,5,2) 94.571 -DE/DX = 0.0 ! ! A14 A(1,6,2) 94.5722 -DE/DX = 0.0 ! ! D1 D(4,1,5,2) -110.6864 -DE/DX = 0.0 ! ! D2 D(6,1,5,2) 0.0029 -DE/DX = 0.0 ! ! D3 D(8,1,5,2) 109.0216 -DE/DX = 0.0 ! ! D4 D(4,1,6,2) 110.683 -DE/DX = 0.0 ! ! D5 D(5,1,6,2) -0.0029 -DE/DX = 0.0 ! ! D6 D(8,1,6,2) -109.019 -DE/DX = 0.0 ! ! D7 D(3,2,5,1) 109.0128 -DE/DX = 0.0 ! ! D8 D(6,2,5,1) -0.0029 -DE/DX = 0.0 ! ! D9 D(7,2,5,1) -110.6899 -DE/DX = 0.0 ! ! D10 D(3,2,6,1) -109.0158 -DE/DX = 0.0 ! ! D11 D(5,2,6,1) 0.0029 -DE/DX = 0.0 ! ! D12 D(7,2,6,1) 110.6924 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.615572 -2.384816 0.631787 2 13 0 -1.099955 0.131037 0.596714 3 17 0 -0.388387 0.843065 2.530621 4 35 0 -4.404204 -3.173428 2.682697 5 17 0 -1.196269 -2.288142 0.614333 6 17 0 -3.519223 0.034349 0.614044 7 35 0 -0.311198 0.919758 -1.454106 8 17 0 -4.327256 -3.096931 -1.302043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.557960 0.000000 3 Cl 4.943633 2.180208 0.000000 4 Br 2.334541 5.117507 5.681736 0.000000 5 Cl 2.421296 2.421160 3.758894 3.918252 0.000000 6 Cl 2.421148 2.421261 3.758912 3.918207 3.284825 7 Br 5.117621 2.334541 3.986212 7.114774 3.918216 8 Cl 2.180206 4.943737 6.762216 3.986216 3.758951 6 7 8 6 Cl 0.000000 7 Br 3.918241 0.000000 8 Cl 3.758886 5.682046 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.660585 -0.638203 0.000056 2 13 0 -1.660555 0.638160 -0.000048 3 17 0 -1.885062 2.806778 0.000043 4 35 0 3.452205 0.858520 -0.000010 5 17 0 -0.000045 -0.000052 -1.642426 6 17 0 0.000016 -0.000100 1.642399 7 35 0 -3.452296 -0.858419 0.000007 8 17 0 1.885255 -2.806802 -0.000015 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5763257 0.2047609 0.1702918 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -0.90655 -0.88168 -0.84362 -0.84186 -0.79852 Alpha occ. eigenvalues -- -0.79769 -0.52159 -0.49903 -0.46333 -0.43729 Alpha occ. eigenvalues -- -0.43465 -0.41838 -0.40350 -0.40311 -0.39932 Alpha occ. eigenvalues -- -0.38305 -0.36380 -0.35871 -0.35695 -0.35655 Alpha occ. eigenvalues -- -0.33767 -0.33436 -0.33430 -0.33308 Alpha virt. eigenvalues -- -0.12031 -0.09737 -0.06992 -0.01251 -0.01244 Alpha virt. eigenvalues -- -0.00657 0.01576 0.02839 0.13915 0.14942 Alpha virt. eigenvalues -- 0.16284 0.16762 0.18303 0.19924 0.48885 Alpha virt. eigenvalues -- 0.49011 0.49211 0.50390 0.53291 0.53412 Alpha virt. eigenvalues -- 0.60929 0.63974 0.68192 0.68585 0.70822 Alpha virt. eigenvalues -- 0.71327 0.73471 0.73754 0.75147 0.76618 Alpha virt. eigenvalues -- 0.80014 0.80111 3.53350 6.21003 6.74763 Alpha virt. eigenvalues -- 7.10208 7.99303 10.03890 18.74784 18.96086 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 1.264437 -0.068018 -0.002933 0.351655 0.121557 0.121576 2 Al -0.068018 1.264436 0.314914 -0.003557 0.121580 0.121556 3 Cl -0.002933 0.314914 7.041887 0.000005 -0.013097 -0.013096 4 Br 0.351655 -0.003557 0.000005 6.932966 -0.014977 -0.014979 5 Cl 0.121557 0.121580 -0.013097 -0.014977 7.206307 -0.043809 6 Cl 0.121576 0.121556 -0.013096 -0.014979 -0.043809 7.206310 7 Br -0.003557 0.351657 -0.013956 -0.000001 -0.014979 -0.014977 8 Cl 0.314915 -0.002933 0.000000 -0.013956 -0.013094 -0.013097 7 8 1 Al -0.003557 0.314915 2 Al 0.351657 -0.002933 3 Cl -0.013956 0.000000 4 Br -0.000001 -0.013956 5 Cl -0.014979 -0.013094 6 Cl -0.014977 -0.013097 7 Br 6.932967 0.000005 8 Cl 0.000005 7.041882 Mulliken charges: 1 1 Al 0.900367 2 Al 0.900366 3 Cl -0.313724 4 Br -0.237157 5 Cl -0.349487 6 Cl -0.349484 7 Br -0.237159 8 Cl -0.313722 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.900367 2 Al 0.900366 3 Cl -0.313724 4 Br -0.237157 5 Cl -0.349487 6 Cl -0.349484 7 Br -0.237159 8 Cl -0.313722 Electronic spatial extent (au): = 1655.4597 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -111.6073 YY= -117.7853 ZZ= -104.9370 XY= 1.7306 XZ= 0.0009 YZ= -0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1641 YY= -6.3421 ZZ= 6.5062 XY= 1.7306 XZ= 0.0009 YZ= -0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0017 YYY= 0.0032 ZZZ= 0.0004 XYY= -0.0023 XXY= 0.0023 XXZ= 0.0000 XZZ= -0.0007 YZZ= 0.0014 YYZ= -0.0002 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3385.7903 YYYY= -1601.9306 ZZZZ= -554.6099 XXXY= 190.5012 XXXZ= 0.0015 YYYX= 271.5783 YYYZ= -0.0014 ZZZX= -0.0014 ZZZY= -0.0006 XXYY= -839.0393 XXZZ= -617.3180 YYZZ= -336.9322 XXYZ= -0.0033 YYXZ= 0.0005 ZZXY= 51.4120 N-N= 1.398237817463D+02 E-N=-4.584017687643D+02 KE= 3.285502216903D+01 1|1| IMPERIAL COLLEGE-CHWS-280|FOpt|RB3LYP|Gen|Al2Br2Cl4|CN816|16-May- 2018|0||# opt b3lyp/gen geom=connectivity gfinput pseudo=read||Trans B r, bridging Cl 631g gen opt||0,1|Al,-3.6155716091,-2.3848157407,0.6317 865877|Al,-1.0999545836,0.1310374188,0.596714092|Cl,-0.3883873274,0.84 30647544,2.5306209028|Br,-4.4042037973,-3.1734278214,2.6826965299|Cl,- 1.1962694819,-2.2881417995,0.614333481|Cl,-3.5192225658,0.0343492741,0 .6140439726|Br,-0.3111976969,0.9197581499,-1.4541059005|Cl,-4.32725583 81,-3.0969314655,-1.3020427654||Version=EM64W-G09RevD.01|State=1-A|HF= -90.4728785|RMSD=2.315e-009|RMSF=5.004e-006|Dipole=-0.0000434,0.000001 2,-0.0000279|Quadrupole=1.6079741,1.6051147,-3.2130887,-3.2306678,-1.7 739669,-1.7752922|PG=C01 [X(Al2Br2Cl4)]||@ The theorems and results in mathematical physics are not theorems and results about Nature, but about our description of it. --Gerard 't Hooft Job cpu time: 0 days 0 hours 2 minutes 45.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed May 16 13:54:16 2018.