Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12664. 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_BRIDGEBR_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; ----------------- Bridge Br 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 -3.1294 -0.35524 0.61399 Br -1.58611 -1.89843 0.61426 Cl -0.67218 0.55841 -1.21535 Cl -4.04284 -2.81253 2.44389 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) 1.5432 estimate D2E/DX2 ! ! R2 R(1,5) 1.5432 estimate D2E/DX2 ! ! R3 R(1,7) 2.24 estimate D2E/DX2 ! ! R4 R(1,8) 2.24 estimate D2E/DX2 ! ! R5 R(2,3) 2.24 estimate D2E/DX2 ! ! R6 R(2,4) 1.5432 estimate D2E/DX2 ! ! R7 R(2,5) 1.5432 estimate D2E/DX2 ! ! R8 R(2,6) 2.24 estimate D2E/DX2 ! ! A1 A(4,1,5) 90.0016 estimate D2E/DX2 ! ! A2 A(4,1,7) 114.0925 estimate D2E/DX2 ! ! A3 A(4,1,8) 114.0826 estimate D2E/DX2 ! ! A4 A(5,1,7) 114.0671 estimate D2E/DX2 ! ! A5 A(5,1,8) 114.0856 estimate D2E/DX2 ! ! A6 A(7,1,8) 109.5109 estimate D2E/DX2 ! ! A7 A(3,2,4) 114.0802 estimate D2E/DX2 ! ! A8 A(3,2,5) 114.093 estimate D2E/DX2 ! ! A9 A(3,2,6) 109.5196 estimate D2E/DX2 ! ! A10 A(4,2,5) 90.0022 estimate D2E/DX2 ! ! A11 A(4,2,6) 114.0724 estimate D2E/DX2 ! ! A12 A(5,2,6) 114.0706 estimate D2E/DX2 ! ! A13 A(1,4,2) 89.9985 estimate D2E/DX2 ! ! A14 A(1,5,2) 89.9977 estimate D2E/DX2 ! ! D1 D(5,1,4,2) -0.01 estimate D2E/DX2 ! ! D2 D(7,1,4,2) 116.5243 estimate D2E/DX2 ! ! D3 D(8,1,4,2) -116.5628 estimate D2E/DX2 ! ! D4 D(4,1,5,2) 0.01 estimate D2E/DX2 ! ! D5 D(7,1,5,2) -116.547 estimate D2E/DX2 ! ! D6 D(8,1,5,2) 116.5601 estimate D2E/DX2 ! ! D7 D(3,2,4,1) -116.5508 estimate D2E/DX2 ! ! D8 D(5,2,4,1) 0.01 estimate D2E/DX2 ! ! D9 D(6,2,4,1) 116.544 estimate D2E/DX2 ! ! D10 D(3,2,5,1) 116.5393 estimate D2E/DX2 ! ! D11 D(4,2,5,1) -0.01 estimate D2E/DX2 ! ! D12 D(6,2,5,1) -116.5456 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 -3.129400 -0.355243 0.613988 5 35 0 -1.586110 -1.898430 0.614258 6 17 0 -0.672177 0.558406 -1.215351 7 17 0 -4.042842 -2.812529 2.443894 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 1.543187 1.543229 3.196879 0.000000 5 Br 1.543247 1.543190 3.197070 2.182469 0.000000 6 Cl 3.926989 2.240000 3.658997 3.196744 3.196683 7 Cl 2.240000 3.926967 4.767342 3.197059 3.196667 8 Cl 2.240000 3.927339 6.009903 3.196888 3.196985 6 7 8 6 Cl 0.000000 7 Cl 6.009547 0.000000 8 Cl 4.767700 3.658799 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 1.091172 0.000045 0.000146 2 13 0 -1.091226 0.000017 -0.000083 3 17 0 -2.383896 1.829390 0.000268 4 35 0 -0.000111 -0.000185 1.091258 5 35 0 0.000047 -0.000022 -1.091211 6 17 0 -2.383538 -1.829608 -0.000376 7 17 0 2.383445 1.829698 -0.000241 8 17 0 2.384162 -1.829101 0.000203 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7702803 0.4826826 0.3807809 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 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 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 6 17 No pseudopotential on this center. 7 17 No pseudopotential on this center. 8 17 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 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 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 861.8614191905 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 5 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= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4224. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 9.28D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. 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) = -2350.38199064 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0062 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -101.52211-101.52210-101.52210-101.52209 -56.17573 Alpha occ. eigenvalues -- -56.17567 -9.45426 -9.45422 -9.45421 -9.45420 Alpha occ. eigenvalues -- -7.21387 -7.21386 -7.21385 -7.21384 -7.20935 Alpha occ. eigenvalues -- -7.20934 -7.20934 -7.20933 -7.20929 -7.20928 Alpha occ. eigenvalues -- -7.20926 -7.20926 -4.36353 -4.36199 -2.92391 Alpha occ. eigenvalues -- -2.91946 -2.91775 -2.91476 -2.88816 -2.88738 Alpha occ. eigenvalues -- -1.20068 -0.97029 -0.82439 -0.81639 -0.81301 Alpha occ. eigenvalues -- -0.80958 -0.65320 -0.64773 -0.64064 -0.58110 Alpha occ. eigenvalues -- -0.48974 -0.42549 -0.39945 -0.39307 -0.39026 Alpha occ. eigenvalues -- -0.36483 -0.34941 -0.34274 -0.33859 -0.33433 Alpha occ. eigenvalues -- -0.33232 -0.32409 -0.32166 -0.32081 Alpha virt. eigenvalues -- -0.05319 -0.00285 0.00995 0.01674 0.02198 Alpha virt. eigenvalues -- 0.03441 0.05183 0.05490 0.08803 0.08853 Alpha virt. eigenvalues -- 0.11936 0.13935 0.14079 0.19227 0.20069 Alpha virt. eigenvalues -- 0.20245 0.25119 0.27399 0.29775 0.30235 Alpha virt. eigenvalues -- 0.30525 0.35637 0.35705 0.35778 0.39146 Alpha virt. eigenvalues -- 0.41963 0.43016 0.43490 0.44375 0.46760 Alpha virt. eigenvalues -- 0.51818 0.52029 0.53743 0.54499 0.55868 Alpha virt. eigenvalues -- 0.57750 0.58765 0.60221 0.61119 0.65458 Alpha virt. eigenvalues -- 0.67137 0.69303 0.70423 0.71295 0.85289 Alpha virt. eigenvalues -- 0.86447 0.86713 0.86929 0.87033 0.87248 Alpha virt. eigenvalues -- 0.87451 0.88126 0.89720 0.89814 0.90135 Alpha virt. eigenvalues -- 0.91637 0.92157 0.95071 0.95730 0.97844 Alpha virt. eigenvalues -- 0.99947 1.05486 1.13792 1.15982 1.18293 Alpha virt. eigenvalues -- 1.21096 1.28569 1.29863 19.92473 20.66958 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 13.643796 -0.977906 -0.011217 0.357598 0.357689 -0.011193 2 Al -0.977906 13.643781 0.376960 0.357680 0.357624 0.376887 3 Cl -0.011217 0.376960 16.967744 -0.031363 -0.031339 -0.020783 4 Br 0.357598 0.357680 -0.031363 5.287058 -0.489407 -0.031369 5 Br 0.357689 0.357624 -0.031339 -0.489407 5.287046 -0.031378 6 Cl -0.011193 0.376887 -0.020783 -0.031369 -0.031378 16.967868 7 Cl 0.376922 -0.011204 0.000002 -0.031338 -0.031386 -0.000081 8 Cl 0.376958 -0.011221 -0.000081 -0.031361 -0.031349 0.000003 7 8 1 Al 0.376922 0.376958 2 Al -0.011204 -0.011221 3 Cl 0.000002 -0.000081 4 Br -0.031338 -0.031361 5 Br -0.031386 -0.031349 6 Cl -0.000081 0.000003 7 Cl 16.967824 -0.020795 8 Cl -0.020795 16.967780 Mulliken charges: 1 1 Al -1.112647 2 Al -1.112600 3 Cl -0.249923 4 Br 1.612502 5 Br 1.612501 6 Cl -0.249953 7 Cl -0.249945 8 Cl -0.249935 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al -1.112647 2 Al -1.112600 3 Cl -0.249923 4 Br 1.612502 5 Br 1.612501 6 Cl -0.249953 7 Cl -0.249945 8 Cl -0.249935 Electronic spatial extent (au): = 2612.5533 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0006 Y= -0.0006 Z= 0.0004 Tot= 0.0009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -125.4910 YY= -115.8106 ZZ= -94.7992 XY= -0.0019 XZ= 0.0000 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.4574 YY= -3.7770 ZZ= 17.2344 XY= -0.0019 XZ= 0.0000 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0062 YYY= -0.0117 ZZZ= 0.0024 XYY= -0.0004 XXY= -0.0004 XXZ= 0.0013 XZZ= -0.0013 YZZ= -0.0038 YYZ= 0.0006 XYZ= 0.0043 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2218.7609 YYYY= -1200.3477 ZZZZ= -305.7502 XXXY= -0.0039 XXXZ= -0.0125 YYYX= -0.0163 YYYZ= -0.0087 ZZZX= -0.0065 ZZZY= -0.0078 XXYY= -597.0062 XXZZ= -397.2751 YYZZ= -249.7947 XXYZ= -0.0047 YYXZ= -0.0068 ZZXY= -0.0011 N-N= 8.618614191905D+02 E-N=-7.306517755460D+03 KE= 2.335969263225D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4224. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.996306898 -0.996582473 0.000171750 2 13 0.996363528 0.996559268 0.000143933 3 17 -0.010577827 -0.010595268 -0.020315623 4 35 -1.178458611 1.178553496 -0.000354379 5 35 1.178399777 -1.178548147 0.000048646 6 17 -0.010573958 -0.010567630 0.020308775 7 17 0.010565836 0.010590616 -0.020309826 8 17 0.010588152 0.010590139 0.020306724 ------------------------------------------------------------------- Cartesian Forces: Max 1.178553496 RMS 0.630131448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.076980625 RMS 0.372424267 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 --- 0.11574 0.16371 0.17088 0.17088 0.17088 Eigenvalues --- 0.17088 0.19032 0.19032 0.19032 0.19033 Eigenvalues --- 0.19632 0.19968 0.20424 0.25000 1.06531 Eigenvalues --- 1.12437 1.32981 1.33015 RFO step: Lambda=-1.61607661D+00 EMin= 1.15742810D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.403 Iteration 1 RMS(Cart)= 0.04439036 RMS(Int)= 0.00049866 Iteration 2 RMS(Cart)= 0.00071620 RMS(Int)= 0.00002061 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00002060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91620 1.07698 0.00000 0.14713 0.14713 3.06333 R2 2.91631 1.07678 0.00000 0.14712 0.14712 3.06344 R3 4.23299 -0.02522 0.00000 -0.00568 -0.00568 4.22731 R4 4.23299 -0.02523 0.00000 -0.00568 -0.00568 4.22730 R5 4.23299 -0.02523 0.00000 -0.00568 -0.00568 4.22730 R6 2.91628 1.07683 0.00000 0.14713 0.14713 3.06341 R7 2.91621 1.07698 0.00000 0.14713 0.14713 3.06334 R8 4.23299 -0.02521 0.00000 -0.00568 -0.00568 4.22731 A1 1.57082 0.12566 0.00000 0.02722 0.02723 1.59805 A2 1.99129 -0.02946 0.00000 -0.00629 -0.00630 1.98499 A3 1.99112 -0.02946 0.00000 -0.00629 -0.00630 1.98482 A4 1.99085 -0.02945 0.00000 -0.00629 -0.00630 1.98455 A5 1.99117 -0.02946 0.00000 -0.00629 -0.00630 1.98487 A6 1.91133 0.00436 0.00000 0.00064 0.00058 1.91191 A7 1.99107 -0.02947 0.00000 -0.00629 -0.00630 1.98477 A8 1.99130 -0.02947 0.00000 -0.00629 -0.00630 1.98500 A9 1.91148 0.00434 0.00000 0.00064 0.00058 1.91206 A10 1.57083 0.12564 0.00000 0.02722 0.02723 1.59806 A11 1.99094 -0.02943 0.00000 -0.00628 -0.00629 1.98465 A12 1.99091 -0.02942 0.00000 -0.00628 -0.00629 1.98462 A13 1.57077 -0.12566 0.00000 -0.02722 -0.02723 1.54354 A14 1.57076 -0.12564 0.00000 -0.02722 -0.02723 1.54353 D1 -0.00017 0.00001 0.00000 0.00000 0.00000 -0.00017 D2 2.03373 0.02331 0.00000 0.00518 0.00515 2.03888 D3 -2.03440 -0.02326 0.00000 -0.00517 -0.00514 -2.03954 D4 0.00017 -0.00001 0.00000 0.00000 0.00000 0.00017 D5 -2.03413 -0.02325 0.00000 -0.00516 -0.00514 -2.03927 D6 2.03436 0.02327 0.00000 0.00517 0.00514 2.03950 D7 -2.03420 -0.02326 0.00000 -0.00517 -0.00514 -2.03933 D8 0.00017 -0.00001 0.00000 0.00000 0.00000 0.00017 D9 2.03408 0.02328 0.00000 0.00517 0.00514 2.03922 D10 2.03399 0.02329 0.00000 0.00517 0.00515 2.03914 D11 -0.00017 0.00001 0.00000 0.00000 0.00000 -0.00017 D12 -2.03410 -0.02327 0.00000 -0.00517 -0.00514 -2.03925 Item Value Threshold Converged? Maximum Force 1.076981 0.000450 NO RMS Force 0.372424 0.000300 NO Maximum Displacement 0.094278 0.001800 NO RMS Displacement 0.044159 0.001200 NO Predicted change in Energy=-5.924585D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.157173 -1.926253 0.614260 2 13 0 -1.558354 -0.327420 0.614255 3 17 0 -0.646326 0.585420 2.441566 4 35 0 -3.179289 -0.305358 0.613975 5 35 0 -1.536221 -1.948318 0.614261 6 17 0 -0.645963 0.584632 -1.213271 7 17 0 -4.069056 -2.838740 2.441821 8 17 0 -4.069715 -2.839039 -1.212822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.261082 0.000000 3 Cl 3.993983 2.236993 0.000000 4 Br 1.621046 1.621085 3.247996 0.000000 5 Br 1.621102 1.621049 3.248197 2.323572 0.000000 6 Cl 3.993818 2.236995 3.654837 3.247869 3.247809 7 Cl 2.236994 3.993789 4.841482 3.248189 3.247781 8 Cl 2.236993 3.994168 6.066388 3.248012 3.248109 6 7 8 6 Cl 0.000000 7 Cl 6.066031 0.000000 8 Cl 4.841859 3.654642 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 1.130514 0.000042 0.000147 2 13 0 -1.130567 0.000022 -0.000086 3 17 0 -2.420956 1.827324 0.000270 4 35 0 -0.000118 -0.000200 1.161810 5 35 0 0.000055 -0.000014 -1.161763 6 17 0 -2.420631 -1.827512 -0.000386 7 17 0 2.420527 1.827611 -0.000220 8 17 0 2.421229 -1.827031 0.000192 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7430702 0.4587086 0.3727570 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 848.1650278757 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 5 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= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4207. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.05D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cn816\2NDYEARHUNTLAB\CN_BRIDGEBR_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000003 0.000001 0.000003 Ang= 0.00 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. 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) = -2350.94478249 A.U. after 14 cycles NFock= 14 Conv=0.20D-08 -V/T= 2.0070 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4207. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.747949834 -0.748158951 0.000131519 2 13 0.747992490 0.748136347 0.000101393 3 17 -0.010571214 -0.010587802 -0.020014656 4 35 -0.875070711 0.875128231 -0.000260618 5 35 0.875026105 -0.875122520 0.000036352 6 17 -0.010568103 -0.010562330 0.020009343 7 17 0.010560255 0.010583548 -0.020009615 8 17 0.010581011 0.010583477 0.020006282 ------------------------------------------------------------------- Cartesian Forces: Max 0.875128231 RMS 0.470105312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.801996152 RMS 0.276889162 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= -5.63D-01 DEPred=-5.92D-01 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0106D-01 Trust test= 9.50D-01 RLast= 3.00D-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)= 0.05802385 RMS(Int)= 0.03200824 Iteration 2 RMS(Cart)= 0.03053063 RMS(Int)= 0.00012739 Iteration 3 RMS(Cart)= 0.00005527 RMS(Int)= 0.00012253 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.06333 0.80200 0.29426 0.00000 0.29426 3.35760 R2 3.06344 0.80186 0.29425 0.00000 0.29425 3.35769 R3 4.22731 -0.02497 -0.01136 0.00000 -0.01136 4.21594 R4 4.22730 -0.02498 -0.01136 0.00000 -0.01136 4.21594 R5 4.22730 -0.02498 -0.01137 0.00000 -0.01137 4.21594 R6 3.06341 0.80189 0.29425 0.00000 0.29425 3.35766 R7 3.06334 0.80199 0.29426 0.00000 0.29426 3.35760 R8 4.22731 -0.02496 -0.01136 0.00000 -0.01136 4.21595 A1 1.59805 0.08216 0.05445 0.00000 0.05448 1.65253 A2 1.98499 -0.01963 -0.01260 0.00000 -0.01267 1.97232 A3 1.98482 -0.01963 -0.01260 0.00000 -0.01267 1.97215 A4 1.98455 -0.01962 -0.01260 0.00000 -0.01267 1.97188 A5 1.98487 -0.01962 -0.01260 0.00000 -0.01267 1.97220 A6 1.91191 0.00346 0.00117 0.00000 0.00081 1.91271 A7 1.98477 -0.01963 -0.01260 0.00000 -0.01268 1.97210 A8 1.98500 -0.01964 -0.01261 0.00000 -0.01268 1.97232 A9 1.91206 0.00344 0.00116 0.00000 0.00080 1.91286 A10 1.59806 0.08215 0.05445 0.00000 0.05448 1.65254 A11 1.98465 -0.01960 -0.01259 0.00000 -0.01266 1.97199 A12 1.98462 -0.01960 -0.01258 0.00000 -0.01266 1.97196 A13 1.54354 -0.08216 -0.05445 0.00000 -0.05448 1.48906 A14 1.54353 -0.08215 -0.05445 0.00000 -0.05448 1.48905 D1 -0.00017 0.00001 0.00001 0.00000 0.00001 -0.00017 D2 2.03888 0.01466 0.01030 0.00000 0.01014 2.04902 D3 -2.03954 -0.01462 -0.01028 0.00000 -0.01012 -2.04966 D4 0.00017 -0.00001 -0.00001 0.00000 -0.00001 0.00017 D5 -2.03927 -0.01461 -0.01027 0.00000 -0.01011 -2.04938 D6 2.03950 0.01462 0.01028 0.00000 0.01012 2.04962 D7 -2.03933 -0.01462 -0.01028 0.00000 -0.01012 -2.04945 D8 0.00017 -0.00001 -0.00001 0.00000 -0.00001 0.00017 D9 2.03922 0.01463 0.01028 0.00000 0.01013 2.04934 D10 2.03914 0.01464 0.01029 0.00000 0.01013 2.04927 D11 -0.00017 0.00001 0.00001 0.00000 0.00001 -0.00017 D12 -2.03925 -0.01463 -0.01028 0.00000 -0.01012 -2.04937 Item Value Threshold Converged? Maximum Force 0.801996 0.000450 NO RMS Force 0.276889 0.000300 NO Maximum Displacement 0.193595 0.001800 NO RMS Displacement 0.086979 0.001200 NO Predicted change in Energy=-6.312971D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.209107 -1.978201 0.614264 2 13 0 -1.506420 -0.275476 0.614250 3 17 0 -0.597360 0.634382 2.437168 4 35 0 -3.281735 -0.202922 0.613950 5 35 0 -1.433777 -2.050758 0.614269 6 17 0 -0.596995 0.633621 -1.208874 7 17 0 -4.118024 -2.887701 2.437436 8 17 0 -4.118680 -2.888022 -1.208419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.407990 0.000000 3 Cl 4.119440 2.230978 0.000000 4 Br 1.776764 1.776797 3.351279 0.000000 5 Br 1.776812 1.776767 3.351497 2.613322 0.000000 6 Cl 4.119293 2.230984 3.646042 3.351167 3.351111 7 Cl 2.230982 4.119248 4.979974 3.351495 3.351059 8 Cl 2.230980 4.119639 6.172303 3.351309 3.351404 6 7 8 6 Cl 0.000000 7 Cl 6.171947 0.000000 8 Cl 4.980385 3.645855 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 1.203969 0.000036 0.000149 2 13 0 -1.204020 0.000030 -0.000091 3 17 0 -2.490184 1.822953 0.000284 4 35 0 -0.000131 -0.000240 1.306684 5 35 0 0.000072 0.000012 -1.306638 6 17 0 -2.489915 -1.823089 -0.000418 7 17 0 2.489790 1.823205 -0.000167 8 17 0 2.490470 -1.822650 0.000163 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6882241 0.4159451 0.3583313 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.8964291341 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 5 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= 741 NPrTT= 6757 LenC2= 691 LenP2D= 4165. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.31D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cn816\2NDYEARHUNTLAB\CN_BRIDGEBR_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000009 0.000002 0.000005 Ang= 0.00 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. 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) = -2351.66966248 A.U. after 13 cycles NFock= 13 Conv=0.78D-08 -V/T= 2.0081 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 691 LenP2D= 4165. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.422064041 -0.422183247 0.000076928 2 13 0.422087700 0.422163321 0.000047031 3 17 -0.010947153 -0.010962600 -0.019630571 4 35 -0.475500506 0.475514836 -0.000137671 5 35 0.475475456 -0.475510088 0.000020521 6 17 -0.010945663 -0.010940829 0.019627949 7 17 0.010937985 0.010959189 -0.019627055 8 17 0.010956223 0.010959416 0.019622869 ------------------------------------------------------------------- Cartesian Forces: Max 0.475514836 RMS 0.259780262 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.439061898 RMS 0.151197740 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 1.68172. Iteration 1 RMS(Cart)= 0.06131779 RMS(Int)= 0.10021658 Iteration 2 RMS(Cart)= 0.06427354 RMS(Int)= 0.03159475 Iteration 3 RMS(Cart)= 0.03010647 RMS(Int)= 0.00036192 Iteration 4 RMS(Cart)= 0.00000474 RMS(Int)= 0.00036192 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036192 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.35760 0.43906 0.49487 0.00000 0.49487 3.85247 R2 3.35769 0.43900 0.49484 0.00000 0.49484 3.85253 R3 4.21594 -0.02496 -0.01911 0.00000 -0.01911 4.19684 R4 4.21594 -0.02497 -0.01911 0.00000 -0.01911 4.19683 R5 4.21594 -0.02497 -0.01912 0.00000 -0.01912 4.19682 R6 3.35766 0.43902 0.49485 0.00000 0.49485 3.85251 R7 3.35760 0.43906 0.49487 0.00000 0.49487 3.85247 R8 4.21595 -0.02496 -0.01910 0.00000 -0.01910 4.19685 A1 1.65253 0.02820 0.09162 0.00000 0.09168 1.74421 A2 1.97232 -0.00751 -0.02131 0.00000 -0.02154 1.95078 A3 1.97215 -0.00750 -0.02131 0.00000 -0.02153 1.95061 A4 1.97188 -0.00749 -0.02130 0.00000 -0.02153 1.95035 A5 1.97220 -0.00750 -0.02131 0.00000 -0.02153 1.95067 A6 1.91271 0.00334 0.00135 0.00000 0.00028 1.91299 A7 1.97210 -0.00750 -0.02132 0.00000 -0.02154 1.95056 A8 1.97232 -0.00751 -0.02132 0.00000 -0.02154 1.95077 A9 1.91286 0.00333 0.00134 0.00000 0.00027 1.91313 A10 1.65254 0.02819 0.09162 0.00000 0.09167 1.74421 A11 1.97199 -0.00748 -0.02129 0.00000 -0.02151 1.95048 A12 1.97196 -0.00748 -0.02128 0.00000 -0.02151 1.95045 A13 1.48906 -0.02820 -0.09162 0.00000 -0.09168 1.39739 A14 1.48905 -0.02819 -0.09162 0.00000 -0.09167 1.39738 D1 -0.00017 0.00001 0.00001 0.00000 0.00001 -0.00016 D2 2.04902 0.00388 0.01705 0.00000 0.01659 2.06561 D3 -2.04966 -0.00386 -0.01702 0.00000 -0.01655 -2.06622 D4 0.00017 -0.00001 -0.00001 0.00000 -0.00001 0.00016 D5 -2.04938 -0.00385 -0.01701 0.00000 -0.01655 -2.06592 D6 2.04962 0.00386 0.01702 0.00000 0.01656 2.06618 D7 -2.04945 -0.00385 -0.01702 0.00000 -0.01655 -2.06600 D8 0.00017 -0.00001 -0.00001 0.00000 -0.00001 0.00016 D9 2.04934 0.00387 0.01703 0.00000 0.01657 2.06591 D10 2.04927 0.00387 0.01704 0.00000 0.01657 2.06584 D11 -0.00017 0.00001 0.00001 0.00000 0.00001 -0.00016 D12 -2.04937 -0.00387 -0.01702 0.00000 -0.01656 -2.06593 Item Value Threshold Converged? Maximum Force 0.439062 0.000450 NO RMS Force 0.151198 0.000300 NO Maximum Displacement 0.339827 0.001800 NO RMS Displacement 0.142603 0.001200 NO Predicted change in Energy=-2.594813D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.284969 -2.054085 0.614270 2 13 0 -1.430556 -0.199598 0.614241 3 17 0 -0.525790 0.705943 2.429075 4 35 0 -3.461564 -0.023111 0.613910 5 35 0 -1.253951 -2.230576 0.614287 6 17 0 -0.525423 0.705228 -1.200784 7 17 0 -4.189599 -2.959261 2.429366 8 17 0 -4.190245 -2.959617 -1.200320 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.622589 0.000000 3 Cl 4.303992 2.220862 0.000000 4 Br 2.038637 2.038661 3.527762 0.000000 5 Br 2.038672 2.038641 3.528005 3.121931 0.000000 6 Cl 4.303874 2.220877 3.629860 3.527679 3.527631 7 Cl 2.220871 4.303804 5.182394 3.528014 3.527537 8 Cl 2.220866 4.304209 6.327485 3.527814 3.527906 6 7 8 6 Cl 0.000000 7 Cl 6.327136 0.000000 8 Cl 5.182857 3.629686 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 1.311270 0.000028 0.000156 2 13 0 -1.311319 0.000040 -0.000103 3 17 0 -2.591371 1.814894 0.000405 4 35 0 -0.000160 -0.000407 1.560987 5 35 0 0.000106 0.000162 -1.560944 6 17 0 -2.591181 -1.814965 -0.000585 7 17 0 2.591023 1.815104 0.000034 8 17 0 2.591676 -1.814581 0.000016 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5978621 0.3567484 0.3385529 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.6389860186 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 5 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= 741 NPrTT= 6757 LenC2= 687 LenP2D= 4123. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.88D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cn816\2NDYEARHUNTLAB\CN_BRIDGEBR_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000044 0.000004 0.000006 Ang= -0.01 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.20685986 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0092 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 687 LenP2D= 4123. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.164474593 -0.164523587 0.000031738 2 13 0.164483226 0.164508604 0.000005942 3 17 -0.012245247 -0.012259654 -0.019211148 4 35 -0.150784758 0.150776699 -0.000039635 5 35 0.150775589 -0.150774423 0.000007046 6 17 -0.012246465 -0.012242864 0.019212184 7 17 0.012238524 0.012257567 -0.019210069 8 17 0.012253724 0.012257659 0.019203944 ------------------------------------------------------------------- Cartesian Forces: Max 0.164523587 RMS 0.091708350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.145312510 RMS 0.050846333 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 0.99994. Iteration 1 RMS(Cart)= 0.06481015 RMS(Int)= 0.10026310 Iteration 2 RMS(Cart)= 0.06251605 RMS(Int)= 0.03164535 Iteration 3 RMS(Cart)= 0.02940961 RMS(Int)= 0.00044426 Iteration 4 RMS(Cart)= 0.00000398 RMS(Int)= 0.00044426 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044426 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.85247 0.14531 0.49484 0.00000 0.49484 4.34731 R2 3.85253 0.14530 0.49482 0.00000 0.49482 4.34735 R3 4.19684 -0.02568 -0.01911 0.00000 -0.01911 4.17773 R4 4.19683 -0.02568 -0.01911 0.00000 -0.01911 4.17772 R5 4.19682 -0.02569 -0.01911 0.00000 -0.01911 4.17771 R6 3.85251 0.14531 0.49482 0.00000 0.49482 4.34734 R7 3.85247 0.14531 0.49484 0.00000 0.49484 4.34732 R8 4.19685 -0.02568 -0.01910 0.00000 -0.01910 4.17775 A1 1.74421 -0.01173 0.09167 0.00000 0.09171 1.83592 A2 1.95078 0.00110 -0.02154 0.00000 -0.02184 1.92894 A3 1.95061 0.00112 -0.02153 0.00000 -0.02183 1.92879 A4 1.95035 0.00113 -0.02152 0.00000 -0.02182 1.92853 A5 1.95067 0.00112 -0.02153 0.00000 -0.02183 1.92884 A6 1.91299 0.00591 0.00028 0.00000 -0.00105 1.91194 A7 1.95056 0.00112 -0.02154 0.00000 -0.02183 1.92872 A8 1.95077 0.00111 -0.02154 0.00000 -0.02184 1.92893 A9 1.91313 0.00590 0.00027 0.00000 -0.00106 1.91207 A10 1.74421 -0.01173 0.09167 0.00000 0.09171 1.83592 A11 1.95048 0.00112 -0.02151 0.00000 -0.02181 1.92867 A12 1.95045 0.00112 -0.02151 0.00000 -0.02181 1.92864 A13 1.39739 0.01173 -0.09167 0.00000 -0.09171 1.30568 A14 1.39738 0.01173 -0.09167 0.00000 -0.09171 1.30567 D1 -0.00016 0.00000 0.00001 0.00000 0.00001 -0.00015 D2 2.06561 -0.00467 0.01659 0.00000 0.01603 2.08164 D3 -2.06622 0.00469 -0.01655 0.00000 -0.01599 -2.08221 D4 0.00016 0.00000 -0.00001 0.00000 -0.00001 0.00015 D5 -2.06592 0.00469 -0.01654 0.00000 -0.01599 -2.08191 D6 2.06618 -0.00469 0.01656 0.00000 0.01600 2.08217 D7 -2.06600 0.00469 -0.01655 0.00000 -0.01599 -2.08200 D8 0.00016 0.00000 -0.00001 0.00000 -0.00001 0.00015 D9 2.06591 -0.00467 0.01656 0.00000 0.01601 2.08192 D10 2.06584 -0.00468 0.01657 0.00000 0.01601 2.08186 D11 -0.00016 0.00000 0.00001 0.00000 0.00001 -0.00015 D12 -2.06593 0.00468 -0.01656 0.00000 -0.01600 -2.08193 Item Value Threshold Converged? Maximum Force 0.145313 0.000450 NO RMS Force 0.050846 0.000300 NO Maximum Displacement 0.356087 0.001800 NO RMS Displacement 0.138859 0.001200 NO Predicted change in Energy=-1.480381D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.345865 -2.115002 0.614275 2 13 0 -1.369659 -0.138688 0.614231 3 17 0 -0.468339 0.763384 2.420136 4 35 0 -3.649996 0.165302 0.613874 5 35 0 -1.065521 -2.418996 0.614310 6 17 0 -0.467969 0.762712 -1.191851 7 17 0 -4.247057 -3.016701 2.420447 8 17 0 -4.247691 -3.017087 -1.191378 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.794854 0.000000 3 Cl 4.452684 2.210748 0.000000 4 Br 2.300496 2.300511 3.707186 0.000000 5 Br 2.300517 2.300501 3.707449 3.654875 0.000000 6 Cl 4.452597 2.210769 3.611987 3.707134 3.707095 7 Cl 2.210761 4.452505 5.344882 3.707470 3.706960 8 Cl 2.210754 4.452917 6.451240 3.707259 3.707348 6 7 8 6 Cl 0.000000 7 Cl 6.450905 0.000000 8 Cl 5.345389 3.611825 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 1.397404 -0.000169 0.000021 2 13 0 -1.397450 0.000122 0.000046 3 17 0 -2.672597 0.001362 1.805982 4 35 0 -0.000201 -1.827457 0.001278 5 35 0 0.000153 1.827417 -0.001534 6 17 0 -2.672472 -0.001111 -1.806005 7 17 0 2.672285 0.001627 1.806161 8 17 0 2.672917 -0.001758 -1.805663 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5139628 0.3238250 0.3097528 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 764.6879235267 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 5 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= 741 NPrTT= 6757 LenC2= 687 LenP2D= 4066. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 2.70D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cn816\2NDYEARHUNTLAB\CN_BRIDGEBR_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707443 -0.706771 0.000001 0.000008 Ang= -89.95 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.35778947 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 687 LenP2D= 4066. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.070079116 -0.070103261 0.000015028 2 13 0.070082283 0.070092065 -0.000007872 3 17 -0.013686060 -0.013699762 -0.018688244 4 35 -0.024086505 0.024077429 -0.000004128 5 35 0.024083386 -0.024076761 0.000001119 6 17 -0.013689621 -0.013686934 0.018692089 7 17 0.013681500 0.013698528 -0.018689264 8 17 0.013694133 0.013698696 0.018681271 ------------------------------------------------------------------- Cartesian Forces: Max 0.070103261 RMS 0.032188394 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031872594 RMS 0.017357442 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. Linear search step of 0.669 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 0.66314. Iteration 1 RMS(Cart)= 0.05814461 RMS(Int)= 0.04362443 Iteration 2 RMS(Cart)= 0.03896787 RMS(Int)= 0.00024228 Iteration 3 RMS(Cart)= 0.00006889 RMS(Int)= 0.00024046 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00024046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34731 0.03187 0.32815 0.00000 0.32815 4.67545 R2 4.34735 0.03187 0.32813 0.00000 0.32813 4.67548 R3 4.17773 -0.02643 -0.01267 0.00000 -0.01267 4.16506 R4 4.17772 -0.02643 -0.01267 0.00000 -0.01267 4.16505 R5 4.17771 -0.02644 -0.01268 0.00000 -0.01268 4.16503 R6 4.34734 0.03187 0.32814 0.00000 0.32814 4.67547 R7 4.34732 0.03187 0.32815 0.00000 0.32815 4.67546 R8 4.17775 -0.02643 -0.01267 0.00000 -0.01267 4.16508 A1 1.83592 -0.02514 0.06081 0.00000 0.06082 1.89674 A2 1.92894 0.00359 -0.01448 0.00000 -0.01465 1.91429 A3 1.92879 0.00361 -0.01448 0.00000 -0.01465 1.91414 A4 1.92853 0.00362 -0.01447 0.00000 -0.01464 1.91389 A5 1.92884 0.00361 -0.01447 0.00000 -0.01465 1.91419 A6 1.91194 0.00959 -0.00069 0.00000 -0.00141 1.91053 A7 1.92872 0.00362 -0.01448 0.00000 -0.01465 1.91407 A8 1.92893 0.00360 -0.01448 0.00000 -0.01466 1.91428 A9 1.91207 0.00958 -0.00070 0.00000 -0.00142 1.91065 A10 1.83592 -0.02514 0.06081 0.00000 0.06082 1.89674 A11 1.92867 0.00361 -0.01446 0.00000 -0.01464 1.91403 A12 1.92864 0.00361 -0.01446 0.00000 -0.01464 1.91401 A13 1.30568 0.02514 -0.06081 0.00000 -0.06082 1.24486 A14 1.30567 0.02514 -0.06081 0.00000 -0.06082 1.24486 D1 -0.00015 0.00000 0.00001 0.00000 0.00001 -0.00014 D2 2.08164 -0.00844 0.01063 0.00000 0.01033 2.09197 D3 -2.08221 0.00844 -0.01061 0.00000 -0.01031 -2.09252 D4 0.00015 0.00000 -0.00001 0.00000 -0.00001 0.00014 D5 -2.08191 0.00845 -0.01060 0.00000 -0.01031 -2.09222 D6 2.08217 -0.00845 0.01061 0.00000 0.01031 2.09249 D7 -2.08200 0.00845 -0.01061 0.00000 -0.01031 -2.09231 D8 0.00015 0.00000 -0.00001 0.00000 -0.00001 0.00014 D9 2.08192 -0.00844 0.01062 0.00000 0.01032 2.09224 D10 2.08186 -0.00844 0.01062 0.00000 0.01032 2.09218 D11 -0.00015 0.00000 0.00001 0.00000 0.00001 -0.00014 D12 -2.08193 0.00844 -0.01061 0.00000 -0.01032 -2.09225 Item Value Threshold Converged? Maximum Force 0.031873 0.000450 NO RMS Force 0.017357 0.000300 NO Maximum Displacement 0.244174 0.001800 NO RMS Displacement 0.090626 0.001200 NO Predicted change in Energy=-1.473296D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.377698 -2.146849 0.614278 2 13 0 -1.337824 -0.106846 0.614225 3 17 0 -0.438336 0.793379 2.413755 4 35 0 -3.779208 0.294499 0.613852 5 35 0 -0.936312 -2.548198 0.614328 6 17 0 -0.437964 0.792735 -1.185475 7 17 0 -4.277066 -3.046697 2.414078 8 17 0 -4.277689 -3.047100 -1.184997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.884909 0.000000 3 Cl 4.530222 2.204040 0.000000 4 Br 2.474144 2.474153 3.827526 0.000000 5 Br 2.474157 2.474149 3.827801 4.020321 0.000000 6 Cl 4.530155 2.204067 3.599230 3.827495 3.827464 7 Cl 2.204057 4.530048 5.429735 3.827827 3.827302 8 Cl 2.204048 4.530463 6.514670 3.827613 3.827699 6 7 8 6 Cl 0.000000 7 Cl 6.514347 0.000000 8 Cl 5.430269 3.599075 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 1.442432 -0.000185 0.000016 2 13 0 -1.442477 0.000141 0.000048 3 17 0 -2.715013 0.000272 1.799616 4 35 0 -0.000242 -2.010180 0.000156 5 35 0 0.000198 2.010142 -0.000415 6 17 0 -2.714927 0.000053 -1.799614 7 17 0 2.714722 0.000440 1.799779 8 17 0 2.715342 -0.000653 -1.799296 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4633270 0.3165907 0.2837436 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 750.6842622679 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 5 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= 741 NPrTT= 6757 LenC2= 683 LenP2D= 4006. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 3.40D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cn816\2NDYEARHUNTLAB\CN_BRIDGEBR_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000314 -0.000002 0.000006 Ang= -0.04 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.36980800 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0099 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 683 LenP2D= 4006. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.045183893 -0.045201421 0.000010998 2 13 0.045185514 0.045192114 -0.000010991 3 17 -0.014495414 -0.014508362 -0.018175558 4 35 0.011721880 -0.011728937 0.000005210 5 35 -0.011723218 0.011729028 -0.000001508 6 17 -0.014499974 -0.014498026 0.018180878 7 17 0.014491903 0.014507717 -0.018177748 8 17 0.014503202 0.014507885 0.018168719 ------------------------------------------------------------------- Cartesian Forces: Max 0.045201421 RMS 0.022100693 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028024672 RMS 0.014527786 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 ITU= 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.09427 0.11574 0.14707 0.17088 0.17088 Eigenvalues --- 0.17088 0.17149 0.17982 0.19200 0.19610 Eigenvalues --- 0.21252 0.21253 0.21253 0.21253 0.25923 Eigenvalues --- 1.12024 1.28139 1.32998 RFO step: Lambda=-3.06541405D-02 EMin= 9.42667555D-02 Quartic linear search produced a step of -0.21837. Iteration 1 RMS(Cart)= 0.06773450 RMS(Int)= 0.00307218 Iteration 2 RMS(Cart)= 0.00263480 RMS(Int)= 0.00079428 Iteration 3 RMS(Cart)= 0.00000176 RMS(Int)= 0.00079428 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079428 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.67545 -0.00007 -0.07166 0.01672 -0.05494 4.62051 R2 4.67548 -0.00006 -0.07166 0.01672 -0.05493 4.62054 R3 4.16506 -0.02668 0.00277 -0.13221 -0.12944 4.03562 R4 4.16505 -0.02668 0.00277 -0.13221 -0.12944 4.03560 R5 4.16503 -0.02668 0.00277 -0.13222 -0.12945 4.03558 R6 4.67547 -0.00006 -0.07166 0.01672 -0.05493 4.62054 R7 4.67546 -0.00007 -0.07166 0.01672 -0.05494 4.62052 R8 4.16508 -0.02668 0.00277 -0.13222 -0.12945 4.03563 A1 1.89674 -0.02802 -0.01328 -0.10182 -0.11585 1.78088 A2 1.91429 0.00393 0.00320 0.01037 0.01215 1.92644 A3 1.91414 0.00395 0.00320 0.01043 0.01220 1.92634 A4 1.91389 0.00396 0.00320 0.01047 0.01224 1.92613 A5 1.91419 0.00395 0.00320 0.01043 0.01221 1.92640 A6 1.91053 0.01200 0.00031 0.05910 0.05833 1.96886 A7 1.91407 0.00396 0.00320 0.01045 0.01222 1.92629 A8 1.91428 0.00394 0.00320 0.01040 0.01218 1.92645 A9 1.91065 0.01199 0.00031 0.05907 0.05829 1.96895 A10 1.89674 -0.02802 -0.01328 -0.10182 -0.11585 1.78088 A11 1.91403 0.00395 0.00320 0.01044 0.01221 1.92624 A12 1.91401 0.00395 0.00320 0.01044 0.01221 1.92622 A13 1.24486 0.02802 0.01328 0.10182 0.11585 1.36071 A14 1.24486 0.02802 0.01328 0.10182 0.11585 1.36071 D1 -0.00014 0.00000 0.00000 0.00001 0.00001 -0.00013 D2 2.09197 -0.00984 -0.00226 -0.04283 -0.04480 2.04717 D3 -2.09252 0.00984 0.00225 0.04287 0.04483 -2.04769 D4 0.00014 0.00000 0.00000 -0.00001 -0.00001 0.00013 D5 -2.09222 0.00984 0.00225 0.04286 0.04483 -2.04739 D6 2.09249 -0.00984 -0.00225 -0.04287 -0.04484 2.04765 D7 -2.09231 0.00984 0.00225 0.04287 0.04483 -2.04748 D8 0.00014 0.00000 0.00000 -0.00001 -0.00001 0.00013 D9 2.09224 -0.00983 -0.00225 -0.04282 -0.04479 2.04745 D10 2.09218 -0.00984 -0.00225 -0.04285 -0.04482 2.04736 D11 -0.00014 0.00000 0.00000 0.00001 0.00001 -0.00013 D12 -2.09225 0.00983 0.00225 0.04282 0.04479 -2.04746 Item Value Threshold Converged? Maximum Force 0.028025 0.000450 NO RMS Force 0.014528 0.000300 NO Maximum Displacement 0.146342 0.001800 NO RMS Displacement 0.068047 0.001200 NO Predicted change in Energy=-1.785418D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.445330 -2.214523 0.614294 2 13 0 -1.270190 -0.039195 0.614210 3 17 0 -0.434933 0.796717 2.393009 4 35 0 -3.701807 0.217058 0.613883 5 35 0 -1.013709 -2.470781 0.614316 6 17 0 -0.434613 0.796139 -1.164738 7 17 0 -4.280486 -3.050016 2.393360 8 17 0 -4.281029 -3.050476 -1.164290 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.076245 0.000000 3 Cl 4.614529 2.135539 0.000000 4 Br 2.445070 2.445083 3.764805 0.000000 5 Br 2.445087 2.445075 3.765005 3.801362 0.000000 6 Cl 4.614483 2.135562 3.557746 3.764756 3.764724 7 Cl 2.135558 4.614358 5.439267 3.764994 3.764617 8 Cl 2.135549 4.614762 6.499824 3.764860 3.764952 6 7 8 6 Cl 0.000000 7 Cl 6.499516 0.000000 8 Cl 5.439794 3.557650 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 1.538106 -0.000123 0.000021 2 13 0 -1.538139 0.000094 0.000040 3 17 0 -2.719774 0.000303 1.778878 4 35 0 -0.000141 -1.900692 0.000236 5 35 0 0.000109 1.900669 -0.000479 6 17 0 -2.719711 -0.000136 -1.778868 7 17 0 2.719493 0.000518 1.779047 8 17 0 2.720083 -0.000616 -1.778602 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4989884 0.3148875 0.2916981 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 758.1671250258 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 5 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= 741 NPrTT= 6757 LenC2= 683 LenP2D= 4024. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 4.05D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cn816\2NDYEARHUNTLAB\CN_BRIDGEBR_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000021 -0.000002 -0.000016 Ang= 0.00 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.39411892 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 683 LenP2D= 4024. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.026534403 -0.026545584 0.000008214 2 13 0.026534894 0.026539161 -0.000010294 3 17 -0.006900104 -0.006906850 -0.006078893 4 35 0.003533535 -0.003539075 0.000002845 5 35 -0.003535170 0.003539197 -0.000000779 6 17 -0.006901911 -0.006901710 0.006083894 7 17 0.006898329 0.006908011 -0.006081772 8 17 0.006904832 0.006906851 0.006076783 ------------------------------------------------------------------- Cartesian Forces: Max 0.026545584 RMS 0.011896010 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016939935 RMS 0.008003289 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= -2.43D-02 DEPred=-1.79D-02 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 3.96D-01 DXNew= 8.4853D-01 1.1881D+00 Trust test= 1.36D+00 RLast= 3.96D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08868 0.11025 0.11574 0.15406 0.17088 Eigenvalues --- 0.17088 0.17088 0.18892 0.19575 0.19977 Eigenvalues --- 0.20424 0.20424 0.20425 0.20425 0.24026 Eigenvalues --- 1.15706 1.26755 1.32998 RFO step: Lambda=-3.85131657D-03 EMin= 8.86788617D-02 Quartic linear search produced a step of 0.85702. Iteration 1 RMS(Cart)= 0.07209156 RMS(Int)= 0.00421204 Iteration 2 RMS(Cart)= 0.00342061 RMS(Int)= 0.00201592 Iteration 3 RMS(Cart)= 0.00000282 RMS(Int)= 0.00201592 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00201592 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.62051 0.00372 -0.04709 0.06090 0.01381 4.63432 R2 4.62054 0.00372 -0.04708 0.06090 0.01382 4.63436 R3 4.03562 -0.01047 -0.11094 0.01445 -0.09649 3.93913 R4 4.03560 -0.01047 -0.11094 0.01445 -0.09649 3.93912 R5 4.03558 -0.01047 -0.11094 0.01447 -0.09648 3.93911 R6 4.62054 0.00372 -0.04708 0.06090 0.01382 4.63435 R7 4.62052 0.00372 -0.04709 0.06090 0.01381 4.63433 R8 4.03563 -0.01047 -0.11095 0.01445 -0.09650 3.93913 A1 1.78088 -0.01694 -0.09929 -0.02639 -0.12754 1.65335 A2 1.92644 0.00139 0.01041 -0.00485 0.00200 1.92844 A3 1.92634 0.00140 0.01046 -0.00483 0.00207 1.92841 A4 1.92613 0.00141 0.01049 -0.00479 0.00215 1.92828 A5 1.92640 0.00140 0.01046 -0.00483 0.00207 1.92847 A6 1.96886 0.00890 0.04999 0.03892 0.08656 2.05542 A7 1.92629 0.00140 0.01048 -0.00481 0.00210 1.92839 A8 1.92645 0.00139 0.01044 -0.00485 0.00203 1.92848 A9 1.96895 0.00890 0.04996 0.03890 0.08651 2.05545 A10 1.78088 -0.01694 -0.09929 -0.02639 -0.12754 1.65335 A11 1.92624 0.00140 0.01046 -0.00481 0.00211 1.92835 A12 1.92622 0.00140 0.01047 -0.00480 0.00211 1.92833 A13 1.36071 0.01694 0.09929 0.02639 0.12754 1.48825 A14 1.36071 0.01694 0.09929 0.02639 0.12754 1.48824 D1 -0.00013 0.00000 0.00001 0.00001 0.00001 -0.00011 D2 2.04717 -0.00672 -0.03839 -0.02153 -0.05869 1.98848 D3 -2.04769 0.00673 0.03842 0.02158 0.05878 -1.98891 D4 0.00013 0.00000 -0.00001 -0.00001 -0.00001 0.00011 D5 -2.04739 0.00673 0.03842 0.02157 0.05877 -1.98862 D6 2.04765 -0.00673 -0.03843 -0.02158 -0.05878 1.98886 D7 -2.04748 0.00673 0.03842 0.02158 0.05878 -1.98869 D8 0.00013 0.00000 -0.00001 -0.00001 -0.00001 0.00011 D9 2.04745 -0.00673 -0.03839 -0.02154 -0.05870 1.98874 D10 2.04736 -0.00673 -0.03841 -0.02156 -0.05874 1.98862 D11 -0.00013 0.00000 0.00001 0.00001 0.00001 -0.00011 D12 -2.04746 0.00673 0.03839 0.02154 0.05870 -1.98876 Item Value Threshold Converged? Maximum Force 0.016940 0.000450 NO RMS Force 0.008003 0.000300 NO Maximum Displacement 0.164359 0.001800 NO RMS Displacement 0.072727 0.001200 NO Predicted change in Energy=-9.836314D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.532241 -2.301498 0.614324 2 13 0 -1.183278 0.047749 0.614176 3 17 0 -0.421802 0.809756 2.398716 4 35 0 -3.633590 0.148785 0.613920 5 35 0 -1.081925 -2.402540 0.614302 6 17 0 -0.421536 0.809289 -1.170462 7 17 0 -4.293652 -3.063035 2.399107 8 17 0 -4.294072 -3.063583 -1.170036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.322136 0.000000 3 Cl 4.747503 2.084486 0.000000 4 Br 2.452378 2.452395 3.733358 0.000000 5 Br 2.452398 2.452384 3.733462 3.608359 0.000000 6 Cl 4.747520 2.084497 3.569177 3.733306 3.733275 7 Cl 2.084499 4.747355 5.476288 3.733412 3.733226 8 Cl 2.084491 4.747719 6.537065 3.733369 3.733461 6 7 8 6 Cl 0.000000 7 Cl 6.536819 0.000000 8 Cl 5.476831 3.569143 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 1.661060 -0.000051 0.000026 2 13 0 -1.661076 0.000041 0.000025 3 17 0 -2.738262 0.000656 1.784613 4 35 0 -0.000046 -1.804181 0.000601 5 35 0 0.000032 1.804178 -0.000828 6 17 0 -2.738278 -0.000618 -1.784565 7 17 0 2.738026 0.000839 1.784761 8 17 0 2.738553 -0.000863 -1.784382 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5268572 0.3075639 0.2952893 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 758.8749292299 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 5 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= 741 NPrTT= 6757 LenC2= 679 LenP2D= 4006. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.15D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cn816\2NDYEARHUNTLAB\CN_BRIDGEBR_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000101 -0.000006 -0.000014 Ang= 0.01 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40445982 A.U. after 10 cycles NFock= 10 Conv=0.98D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 4006. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.005841371 -0.005845522 0.000004444 2 13 0.005841118 0.005842658 -0.000005955 3 17 0.000305033 0.000304051 0.004823621 4 35 -0.001984758 0.001982557 0.000000847 5 35 0.001983621 -0.001982225 -0.000000195 6 17 0.000306024 0.000305364 -0.004821563 7 17 -0.000305956 -0.000302180 0.004821901 8 17 -0.000303711 -0.000304703 -0.004823099 ------------------------------------------------------------------- Cartesian Forces: Max 0.005845522 RMS 0.003201894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004828175 RMS 0.003053898 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= -1.03D-02 DEPred=-9.84D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.82D-01 DXNew= 1.4270D+00 1.1450D+00 Trust test= 1.05D+00 RLast= 3.82D-01 DXMaxT set to 1.15D+00 ITU= 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08806 0.09734 0.11574 0.16311 0.17088 Eigenvalues --- 0.17088 0.17088 0.19434 0.19435 0.19435 Eigenvalues --- 0.19435 0.19906 0.20470 0.21817 0.23780 Eigenvalues --- 1.19544 1.25097 1.32998 RFO step: Lambda=-1.82736149D-03 EMin= 8.80607005D-02 Quartic linear search produced a step of 0.18315. Iteration 1 RMS(Cart)= 0.03233415 RMS(Int)= 0.00065619 Iteration 2 RMS(Cart)= 0.00048610 RMS(Int)= 0.00045797 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00045797 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.63432 0.00412 0.00253 0.03435 0.03688 4.67120 R2 4.63436 0.00412 0.00253 0.03435 0.03688 4.67124 R3 3.93913 0.00435 -0.01767 0.02580 0.00812 3.94726 R4 3.93912 0.00435 -0.01767 0.02580 0.00813 3.94724 R5 3.93911 0.00435 -0.01767 0.02580 0.00813 3.94724 R6 4.63435 0.00412 0.00253 0.03435 0.03688 4.67123 R7 4.63433 0.00412 0.00253 0.03435 0.03688 4.67121 R8 3.93913 0.00435 -0.01767 0.02580 0.00813 3.94725 A1 1.65335 -0.00483 -0.02336 -0.01883 -0.04262 1.61072 A2 1.92844 -0.00024 0.00037 -0.00355 -0.00397 1.92447 A3 1.92841 -0.00024 0.00038 -0.00354 -0.00394 1.92447 A4 1.92828 -0.00023 0.00039 -0.00351 -0.00390 1.92438 A5 1.92847 -0.00024 0.00038 -0.00355 -0.00395 1.92452 A6 2.05542 0.00393 0.01585 0.02377 0.03927 2.09469 A7 1.92839 -0.00024 0.00038 -0.00353 -0.00393 1.92446 A8 1.92848 -0.00024 0.00037 -0.00356 -0.00397 1.92452 A9 2.05545 0.00393 0.01584 0.02376 0.03925 2.09470 A10 1.65335 -0.00483 -0.02336 -0.01883 -0.04262 1.61072 A11 1.92835 -0.00023 0.00039 -0.00352 -0.00392 1.92443 A12 1.92833 -0.00023 0.00039 -0.00352 -0.00392 1.92441 A13 1.48825 0.00483 0.02336 0.01883 0.04262 1.53087 A14 1.48824 0.00483 0.02336 0.01883 0.04262 1.53087 D1 -0.00011 0.00000 0.00000 0.00000 0.00001 -0.00011 D2 1.98848 -0.00247 -0.01075 -0.01315 -0.02351 1.96498 D3 -1.98891 0.00247 0.01077 0.01320 0.02357 -1.96534 D4 0.00011 0.00000 0.00000 0.00000 -0.00001 0.00011 D5 -1.98862 0.00247 0.01076 0.01319 0.02356 -1.96506 D6 1.98886 -0.00247 -0.01077 -0.01319 -0.02357 1.96530 D7 -1.98869 0.00247 0.01077 0.01320 0.02357 -1.96512 D8 0.00011 0.00000 0.00000 0.00000 -0.00001 0.00011 D9 1.98874 -0.00247 -0.01075 -0.01316 -0.02352 1.96522 D10 1.98862 -0.00247 -0.01076 -0.01318 -0.02355 1.96507 D11 -0.00011 0.00000 0.00000 0.00000 0.00001 -0.00011 D12 -1.98876 0.00247 0.01075 0.01316 0.02352 -1.96523 Item Value Threshold Converged? Maximum Force 0.004828 0.000450 NO RMS Force 0.003054 0.000300 NO Maximum Displacement 0.068974 0.001800 NO RMS Displacement 0.032480 0.001200 NO Predicted change in Energy=-1.204607D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.568711 -2.337997 0.614343 2 13 0 -1.146809 0.084235 0.614153 3 17 0 -0.408703 0.822809 2.423228 4 35 0 -3.618230 0.133400 0.613935 5 35 0 -1.097287 -2.387168 0.614296 6 17 0 -0.408454 0.822409 -1.194991 7 17 0 -4.306778 -3.076085 2.423642 8 17 0 -4.307125 -3.076680 -1.194563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.425320 0.000000 3 Cl 4.821661 2.088791 0.000000 4 Br 2.471893 2.471910 3.748319 0.000000 5 Br 2.471914 2.471899 3.748378 3.564887 0.000000 6 Cl 4.821731 2.088797 3.618219 3.748282 3.748252 7 Cl 2.088798 4.821543 5.513291 3.748324 3.748223 8 Cl 2.088791 4.821870 6.594856 3.748313 3.748395 6 7 8 6 Cl 0.000000 7 Cl 6.594672 0.000000 8 Cl 5.513849 3.618204 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 1.712657 0.000026 0.000022 2 13 0 -1.712663 0.000020 -0.000018 3 17 0 -2.756738 1.808815 0.034882 4 35 0 -0.000012 -0.034431 1.782109 5 35 0 0.000007 0.034212 -1.782117 6 17 0 -2.756825 -1.808732 -0.034881 7 17 0 2.756553 1.808935 0.034745 8 17 0 2.757025 -1.808603 -0.034733 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5268443 0.3009799 0.2933504 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 753.0684058471 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 5 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= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3990. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.78D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cn816\2NDYEARHUNTLAB\CN_BRIDGEBR_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.714022 0.700123 -0.000007 0.000000 Ang= 88.87 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40602099 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3990. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.001978418 -0.001980762 0.000003269 2 13 0.001978475 0.001979528 -0.000003735 3 17 0.000181736 0.000185366 0.002208658 4 35 -0.001703296 0.001702985 -0.000000322 5 35 0.001702644 -0.001702479 0.000000765 6 17 0.000186750 0.000182364 -0.002207617 7 17 -0.000187075 -0.000180801 0.002207732 8 17 -0.000180816 -0.000186201 -0.002208750 ------------------------------------------------------------------- Cartesian Forces: Max 0.002208750 RMS 0.001400063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002042659 RMS 0.001174596 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -1.56D-03 DEPred=-1.20D-03 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 1.9257D+00 4.3072D-01 Trust test= 1.30D+00 RLast= 1.44D-01 DXMaxT set to 1.15D+00 ITU= 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06520 0.10770 0.11574 0.16658 0.17088 Eigenvalues --- 0.17088 0.17088 0.19087 0.19087 0.19088 Eigenvalues --- 0.19088 0.19426 0.20253 0.20662 0.24313 Eigenvalues --- 1.20841 1.24572 1.32998 RFO step: Lambda=-1.11868400D-04 EMin= 6.51974502D-02 Quartic linear search produced a step of 0.51437. Iteration 1 RMS(Cart)= 0.01514541 RMS(Int)= 0.00018391 Iteration 2 RMS(Cart)= 0.00009924 RMS(Int)= 0.00015378 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00015378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.67120 0.00202 0.01897 0.01165 0.03062 4.70182 R2 4.67124 0.00202 0.01897 0.01165 0.03062 4.70186 R3 3.94726 0.00204 0.00418 0.00387 0.00805 3.95530 R4 3.94724 0.00204 0.00418 0.00387 0.00805 3.95529 R5 3.94724 0.00204 0.00418 0.00387 0.00805 3.95529 R6 4.67123 0.00202 0.01897 0.01165 0.03062 4.70185 R7 4.67121 0.00202 0.01897 0.01165 0.03062 4.70183 R8 3.94725 0.00204 0.00418 0.00387 0.00805 3.95530 A1 1.61072 -0.00072 -0.02192 0.00798 -0.01409 1.59664 A2 1.92447 -0.00039 -0.00204 -0.00211 -0.00440 1.92007 A3 1.92447 -0.00039 -0.00203 -0.00209 -0.00437 1.92010 A4 1.92438 -0.00039 -0.00201 -0.00208 -0.00434 1.92004 A5 1.92452 -0.00039 -0.00203 -0.00212 -0.00440 1.92012 A6 2.09469 0.00166 0.02020 0.00177 0.02191 2.11659 A7 1.92446 -0.00039 -0.00202 -0.00211 -0.00439 1.92008 A8 1.92452 -0.00039 -0.00204 -0.00210 -0.00439 1.92012 A9 2.09470 0.00165 0.02019 0.00177 0.02189 2.11660 A10 1.61072 -0.00072 -0.02192 0.00798 -0.01409 1.59663 A11 1.92443 -0.00039 -0.00202 -0.00209 -0.00435 1.92008 A12 1.92441 -0.00039 -0.00201 -0.00210 -0.00437 1.92005 A13 1.53087 0.00072 0.02192 -0.00798 0.01409 1.54496 A14 1.53087 0.00072 0.02192 -0.00798 0.01409 1.54496 D1 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00010 D2 1.96498 -0.00080 -0.01209 0.00065 -0.01128 1.95370 D3 -1.96534 0.00080 0.01212 -0.00061 0.01135 -1.95399 D4 0.00011 0.00000 0.00000 0.00000 0.00000 0.00010 D5 -1.96506 0.00080 0.01212 -0.00063 0.01133 -1.95373 D6 1.96530 -0.00080 -0.01212 0.00064 -0.01132 1.95397 D7 -1.96512 0.00080 0.01213 -0.00063 0.01133 -1.95379 D8 0.00011 0.00000 0.00000 0.00000 0.00000 0.00010 D9 1.96522 -0.00080 -0.01210 0.00063 -0.01131 1.95391 D10 1.96507 -0.00080 -0.01211 0.00063 -0.01133 1.95375 D11 -0.00011 0.00000 0.00000 0.00000 0.00000 -0.00010 D12 -1.96523 0.00080 0.01210 -0.00065 0.01130 -1.95394 Item Value Threshold Converged? Maximum Force 0.002043 0.000450 NO RMS Force 0.001175 0.000300 NO Maximum Displacement 0.031849 0.001800 NO RMS Displacement 0.015151 0.001200 NO Predicted change in Energy=-2.483112D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.585550 -2.354851 0.614361 2 13 0 -1.129972 0.101082 0.614135 3 17 0 -0.404428 0.827056 2.438255 4 35 0 -3.617880 0.133035 0.613961 5 35 0 -1.097639 -2.386809 0.614280 6 17 0 -0.404180 0.826701 -1.210032 7 17 0 -4.311087 -3.080330 2.438685 8 17 0 -4.311360 -3.080963 -1.209598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.472963 0.000000 3 Cl 4.854962 2.093052 0.000000 4 Br 2.488096 2.488113 3.759785 0.000000 5 Br 2.488116 2.488101 3.759834 3.563878 0.000000 6 Cl 4.855079 2.093055 3.648287 3.759785 3.759740 7 Cl 2.093056 4.854881 5.525365 3.759771 3.759744 8 Cl 2.093051 4.855166 6.621446 3.759796 3.759837 6 7 8 6 Cl 0.000000 7 Cl 6.621326 0.000000 8 Cl 5.525929 3.648283 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 1.736480 0.000024 0.000006 2 13 0 -1.736483 0.000019 -0.000006 3 17 0 -2.762745 1.824203 -0.000333 4 35 0 0.000005 0.000275 1.781936 5 35 0 -0.000005 -0.000487 -1.781941 6 17 0 -2.762901 -1.824083 0.000347 7 17 0 2.762620 1.824284 -0.000428 8 17 0 2.763028 -1.823999 0.000424 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5228340 0.2980094 0.2918576 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 749.6684718758 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 5 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= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3984. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.10D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cn816\2NDYEARHUNTLAB\CN_BRIDGEBR_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999953 0.009731 -0.000002 0.000005 Ang= 1.12 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40629390 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3984. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000130676 -0.000131950 0.000002169 2 13 0.000130783 0.000131380 -0.000002446 3 17 -0.000105396 -0.000106248 0.000264750 4 35 -0.000365027 0.000365773 0.000000035 5 35 0.000364644 -0.000365220 0.000000395 6 17 -0.000105565 -0.000104986 -0.000263971 7 17 0.000105062 0.000105543 0.000263918 8 17 0.000106177 0.000105708 -0.000264851 ------------------------------------------------------------------- Cartesian Forces: Max 0.000365773 RMS 0.000201143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000502001 RMS 0.000253524 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 Update second derivatives using D2CorX and points 7 8 9 10 DE= -2.73D-04 DEPred=-2.48D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 8.33D-02 DXNew= 1.9257D+00 2.4992D-01 Trust test= 1.10D+00 RLast= 8.33D-02 DXMaxT set to 1.15D+00 ITU= 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05885 0.10204 0.11574 0.16798 0.17088 Eigenvalues --- 0.17088 0.17088 0.18139 0.18963 0.18963 Eigenvalues --- 0.18963 0.18963 0.20387 0.20742 0.24830 Eigenvalues --- 1.21362 1.24454 1.32998 RFO step: Lambda=-9.75265529D-06 EMin= 5.88536223D-02 Quartic linear search produced a step of 0.08428. Iteration 1 RMS(Cart)= 0.00269524 RMS(Int)= 0.00000385 Iteration 2 RMS(Cart)= 0.00000354 RMS(Int)= 0.00000332 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70182 0.00015 0.00258 0.00100 0.00358 4.70540 R2 4.70186 0.00014 0.00258 0.00100 0.00358 4.70543 R3 3.95530 0.00016 0.00068 0.00029 0.00097 3.95627 R4 3.95529 0.00016 0.00068 0.00029 0.00097 3.95626 R5 3.95529 0.00016 0.00068 0.00029 0.00097 3.95626 R6 4.70185 0.00015 0.00258 0.00100 0.00358 4.70543 R7 4.70183 0.00015 0.00258 0.00100 0.00358 4.70541 R8 3.95530 0.00016 0.00068 0.00029 0.00097 3.95627 A1 1.59664 0.00047 -0.00119 0.00298 0.00179 1.59842 A2 1.92007 -0.00025 -0.00037 -0.00099 -0.00137 1.91870 A3 1.92010 -0.00025 -0.00037 -0.00100 -0.00137 1.91872 A4 1.92004 -0.00025 -0.00037 -0.00099 -0.00136 1.91868 A5 1.92012 -0.00025 -0.00037 -0.00100 -0.00138 1.91874 A6 2.11659 0.00050 0.00185 0.00136 0.00320 2.11980 A7 1.92008 -0.00025 -0.00037 -0.00100 -0.00137 1.91871 A8 1.92012 -0.00025 -0.00037 -0.00100 -0.00138 1.91874 A9 2.11660 0.00050 0.00185 0.00136 0.00320 2.11980 A10 1.59663 0.00047 -0.00119 0.00298 0.00179 1.59842 A11 1.92008 -0.00025 -0.00037 -0.00100 -0.00137 1.91871 A12 1.92005 -0.00025 -0.00037 -0.00099 -0.00136 1.91869 A13 1.54496 -0.00047 0.00119 -0.00298 -0.00179 1.54317 A14 1.54496 -0.00047 0.00119 -0.00298 -0.00179 1.54317 D1 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D2 1.95370 -0.00012 -0.00095 -0.00004 -0.00099 1.95271 D3 -1.95399 0.00013 0.00096 0.00006 0.00101 -1.95298 D4 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D5 -1.95373 0.00012 0.00095 0.00004 0.00099 -1.95274 D6 1.95397 -0.00013 -0.00095 -0.00005 -0.00100 1.95297 D7 -1.95379 0.00013 0.00096 0.00006 0.00101 -1.95278 D8 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D9 1.95391 -0.00012 -0.00095 -0.00004 -0.00099 1.95292 D10 1.95375 -0.00012 -0.00095 -0.00005 -0.00100 1.95275 D11 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D12 -1.95394 0.00012 0.00095 0.00005 0.00100 -1.95294 Item Value Threshold Converged? Maximum Force 0.000502 0.000450 NO RMS Force 0.000254 0.000300 YES Maximum Displacement 0.003963 0.001800 NO RMS Displacement 0.002697 0.001200 NO Predicted change in Energy=-6.425582D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.585356 -2.354657 0.614367 2 13 0 -1.130167 0.100889 0.614128 3 17 0 -0.406508 0.824961 2.440339 4 35 0 -3.619938 0.135092 0.613962 5 35 0 -1.095583 -2.388865 0.614282 6 17 0 -0.406268 0.824627 -1.212123 7 17 0 -4.309015 -3.078244 2.440774 8 17 0 -4.309262 -3.078879 -1.211685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.472415 0.000000 3 Cl 4.852754 2.093563 0.000000 4 Br 2.489990 2.490006 3.760014 0.000000 5 Br 2.490008 2.489994 3.760051 3.569695 0.000000 6 Cl 4.852888 2.093566 3.652462 3.760016 3.759979 7 Cl 2.093567 4.852690 5.519472 3.760000 3.759982 8 Cl 2.093563 4.852955 6.618817 3.760022 3.760055 6 7 8 6 Cl 0.000000 7 Cl 6.618723 0.000000 8 Cl 5.520030 3.652460 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 1.736207 0.000023 0.000005 2 13 0 -1.736208 0.000019 -0.000004 3 17 0 -2.759785 1.826299 -0.000314 4 35 0 0.000006 0.000247 1.784846 5 35 0 -0.000006 -0.000456 -1.784850 6 17 0 -2.759965 -1.826163 0.000327 7 17 0 2.759687 1.826362 -0.000389 8 17 0 2.760065 -1.826098 0.000383 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5213757 0.2982314 0.2919741 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 749.5643360653 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 5 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= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.09D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cn816\2NDYEARHUNTLAB\CN_BRIDGEBR_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 0.000000 0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.40630273 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000022490 -0.000023719 0.000001646 2 13 0.000022685 0.000023168 -0.000001913 3 17 -0.000120962 -0.000121649 0.000044432 4 35 -0.000012416 0.000013259 0.000000103 5 35 0.000012072 -0.000012715 0.000000341 6 17 -0.000121157 -0.000120632 -0.000043851 7 17 0.000120698 0.000121023 0.000043787 8 17 0.000121570 0.000121264 -0.000044545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121649 RMS 0.000073007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000329687 RMS 0.000150626 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= -8.83D-06 DEPred=-6.43D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.05D-02 DXNew= 1.9257D+00 3.1641D-02 Trust test= 1.37D+00 RLast= 1.05D-02 DXMaxT set to 1.15D+00 ITU= 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.05289 0.10549 0.11574 0.14156 0.16795 Eigenvalues --- 0.17088 0.17088 0.17088 0.18972 0.18973 Eigenvalues --- 0.18973 0.18973 0.20385 0.20741 0.22363 Eigenvalues --- 1.21355 1.24494 1.32998 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-2.10624397D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.56378 -0.56378 Iteration 1 RMS(Cart)= 0.00312499 RMS(Int)= 0.00000209 Iteration 2 RMS(Cart)= 0.00000243 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70540 -0.00010 0.00202 -0.00135 0.00067 4.70607 R2 4.70543 -0.00010 0.00202 -0.00135 0.00067 4.70610 R3 3.95627 -0.00005 0.00054 -0.00044 0.00011 3.95637 R4 3.95626 -0.00005 0.00055 -0.00044 0.00011 3.95637 R5 3.95626 -0.00005 0.00055 -0.00044 0.00011 3.95637 R6 4.70543 -0.00010 0.00202 -0.00135 0.00067 4.70610 R7 4.70541 -0.00010 0.00202 -0.00135 0.00067 4.70608 R8 3.95627 -0.00005 0.00054 -0.00044 0.00011 3.95637 A1 1.59842 0.00025 0.00101 0.00060 0.00161 1.60003 A2 1.91870 -0.00015 -0.00077 -0.00062 -0.00139 1.91731 A3 1.91872 -0.00015 -0.00077 -0.00062 -0.00139 1.91733 A4 1.91868 -0.00015 -0.00077 -0.00061 -0.00138 1.91730 A5 1.91874 -0.00015 -0.00078 -0.00063 -0.00140 1.91733 A6 2.11980 0.00033 0.00181 0.00157 0.00338 2.12317 A7 1.91871 -0.00015 -0.00077 -0.00062 -0.00139 1.91732 A8 1.91874 -0.00015 -0.00078 -0.00063 -0.00140 1.91734 A9 2.11980 0.00033 0.00181 0.00157 0.00337 2.12318 A10 1.59842 0.00025 0.00101 0.00060 0.00161 1.60003 A11 1.91871 -0.00015 -0.00077 -0.00062 -0.00139 1.91732 A12 1.91869 -0.00015 -0.00077 -0.00061 -0.00138 1.91731 A13 1.54317 -0.00025 -0.00101 -0.00060 -0.00161 1.54156 A14 1.54317 -0.00025 -0.00101 -0.00060 -0.00161 1.54156 D1 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D2 1.95271 -0.00009 -0.00056 -0.00053 -0.00108 1.95163 D3 -1.95298 0.00009 0.00057 0.00054 0.00111 -1.95187 D4 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D5 -1.95274 0.00009 0.00056 0.00053 0.00109 -1.95164 D6 1.95297 -0.00009 -0.00057 -0.00054 -0.00111 1.95187 D7 -1.95278 0.00009 0.00057 0.00054 0.00111 -1.95167 D8 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D9 1.95292 -0.00009 -0.00056 -0.00053 -0.00109 1.95184 D10 1.95275 -0.00009 -0.00056 -0.00053 -0.00110 1.95165 D11 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D12 -1.95294 0.00009 0.00056 0.00053 0.00110 -1.95185 Item Value Threshold Converged? Maximum Force 0.000330 0.000450 YES RMS Force 0.000151 0.000300 YES Maximum Displacement 0.005707 0.001800 NO RMS Displacement 0.003126 0.001200 NO Predicted change in Energy=-3.026891D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.584514 -2.353815 0.614376 2 13 0 -1.131010 0.100047 0.614120 3 17 0 -0.409504 0.821943 2.442109 4 35 0 -3.621107 0.136260 0.613963 5 35 0 -1.094415 -2.390033 0.614287 6 17 0 -0.409275 0.821637 -1.213901 7 17 0 -4.306029 -3.075240 2.442551 8 17 0 -4.306242 -3.075877 -1.213459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.470032 0.000000 3 Cl 4.848375 2.093621 0.000000 4 Br 2.490345 2.490360 3.758546 0.000000 5 Br 2.490362 2.490349 3.758567 3.573000 0.000000 6 Cl 4.848530 2.093623 3.656011 3.758550 3.758525 7 Cl 2.093623 4.848335 5.510984 3.758535 3.758526 8 Cl 2.093621 4.848571 6.613679 3.758552 3.758573 6 7 8 6 Cl 0.000000 7 Cl 6.613621 0.000000 8 Cl 5.511531 3.656010 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 1.735016 0.000022 0.000005 2 13 0 -1.735017 0.000019 -0.000003 3 17 0 -2.755523 1.828083 -0.000197 4 35 0 0.000006 0.000120 1.786499 5 35 0 -0.000006 -0.000324 -1.786501 6 17 0 -2.755735 -1.827928 0.000210 7 17 0 2.755461 1.828122 -0.000247 8 17 0 2.755796 -1.827887 0.000239 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5203887 0.2986883 0.2924080 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 749.7372730569 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 5 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= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.06D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cn816\2NDYEARHUNTLAB\CN_BRIDGEBR_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000036 0.000000 0.000003 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.40630672 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000041801 0.000040605 0.000000965 2 13 -0.000041526 -0.000041137 -0.000001230 3 17 -0.000066653 -0.000067043 -0.000031615 4 35 0.000105733 -0.000104849 0.000000152 5 35 -0.000106033 0.000105368 0.000000276 6 17 -0.000066794 -0.000066441 0.000031945 7 17 0.000066451 0.000066645 -0.000032011 8 17 0.000067022 0.000066851 0.000031518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106033 RMS 0.000061578 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000140122 RMS 0.000075723 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= -3.99D-06 DEPred=-3.03D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 7.76D-03 DXNew= 1.9257D+00 2.3266D-02 Trust test= 1.32D+00 RLast= 7.76D-03 DXMaxT set to 1.15D+00 ITU= 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.05409 0.08575 0.11574 0.13131 0.16794 Eigenvalues --- 0.17088 0.17088 0.17088 0.18980 0.18980 Eigenvalues --- 0.18980 0.18980 0.20209 0.20384 0.20742 Eigenvalues --- 1.21338 1.24521 1.32998 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-6.07421796D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.27817 -1.98810 0.70993 Iteration 1 RMS(Cart)= 0.00237126 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70607 -0.00014 -0.00168 -0.00023 -0.00192 4.70415 R2 4.70610 -0.00014 -0.00168 -0.00024 -0.00192 4.70418 R3 3.95637 -0.00007 -0.00055 0.00020 -0.00035 3.95602 R4 3.95637 -0.00007 -0.00055 0.00020 -0.00035 3.95602 R5 3.95637 -0.00007 -0.00055 0.00020 -0.00035 3.95602 R6 4.70610 -0.00014 -0.00168 -0.00023 -0.00192 4.70418 R7 4.70608 -0.00014 -0.00168 -0.00023 -0.00192 4.70416 R8 3.95637 -0.00007 -0.00055 0.00020 -0.00035 3.95602 A1 1.60003 0.00008 0.00079 0.00019 0.00098 1.60101 A2 1.91731 -0.00006 -0.00080 0.00002 -0.00079 1.91653 A3 1.91733 -0.00006 -0.00081 0.00002 -0.00079 1.91654 A4 1.91730 -0.00006 -0.00080 0.00002 -0.00078 1.91652 A5 1.91733 -0.00006 -0.00081 0.00001 -0.00080 1.91654 A6 2.12317 0.00013 0.00204 -0.00016 0.00188 2.12506 A7 1.91732 -0.00006 -0.00081 0.00002 -0.00079 1.91652 A8 1.91734 -0.00006 -0.00081 0.00001 -0.00080 1.91654 A9 2.12318 0.00013 0.00204 -0.00016 0.00188 2.12506 A10 1.60003 0.00008 0.00079 0.00019 0.00098 1.60101 A11 1.91732 -0.00006 -0.00080 0.00002 -0.00079 1.91653 A12 1.91731 -0.00006 -0.00080 0.00002 -0.00078 1.91653 A13 1.54156 -0.00008 -0.00079 -0.00019 -0.00098 1.54058 A14 1.54156 -0.00008 -0.00079 -0.00019 -0.00098 1.54058 D1 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D2 1.95163 -0.00004 -0.00068 0.00010 -0.00059 1.95104 D3 -1.95187 0.00004 0.00071 -0.00009 0.00061 -1.95126 D4 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D5 -1.95164 0.00004 0.00069 -0.00010 0.00059 -1.95105 D6 1.95187 -0.00004 -0.00070 0.00009 -0.00061 1.95126 D7 -1.95167 0.00004 0.00070 -0.00009 0.00061 -1.95106 D8 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D9 1.95184 -0.00004 -0.00069 0.00010 -0.00059 1.95124 D10 1.95165 -0.00004 -0.00069 0.00009 -0.00060 1.95105 D11 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D12 -1.95185 0.00004 0.00069 -0.00009 0.00060 -1.95125 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.004561 0.001800 NO RMS Displacement 0.002371 0.001200 NO Predicted change in Energy=-8.143586D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.583398 -2.352699 0.614384 2 13 0 -1.132127 0.098931 0.614113 3 17 0 -0.411895 0.819534 2.442903 4 35 0 -3.621191 0.136344 0.613965 5 35 0 -1.094332 -2.390116 0.614293 6 17 0 -0.411678 0.819251 -1.214704 7 17 0 -4.303648 -3.072843 2.443349 8 17 0 -4.303829 -3.073479 -1.214257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.466875 0.000000 3 Cl 4.844066 2.093437 0.000000 4 Br 2.489330 2.489345 3.756506 0.000000 5 Br 2.489347 2.489334 3.756513 3.573236 0.000000 6 Cl 4.844238 2.093437 3.657607 3.756510 3.756499 7 Cl 2.093438 4.844049 5.504211 3.756498 3.756497 8 Cl 2.093436 4.844256 6.608897 3.756509 3.756521 6 7 8 6 Cl 0.000000 7 Cl 6.608872 0.000000 8 Cl 5.504742 3.657607 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 1.733437 0.000021 0.000005 2 13 0 -1.733438 0.000019 -0.000003 3 17 0 -2.752120 1.828889 -0.000057 4 35 0 0.000006 -0.000029 1.786617 5 35 0 -0.000006 -0.000169 -1.786619 6 17 0 -2.752358 -1.828718 0.000068 7 17 0 2.752092 1.828907 -0.000083 8 17 0 2.752385 -1.828700 0.000074 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201344 0.2991301 0.2928894 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 750.0351929176 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 5 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= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.03D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\cn816\2NDYEARHUNTLAB\CN_BRIDGEBR_OPT.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000042 0.000000 0.000003 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.40630798 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000002222 0.000001075 0.000000350 2 13 -0.000001945 -0.000001566 -0.000000630 3 17 0.000000355 0.000000219 0.000001359 4 35 0.000004055 -0.000003227 0.000000175 5 35 -0.000004314 0.000003694 0.000000224 6 17 0.000000277 0.000000424 -0.000001242 7 17 -0.000000470 -0.000000372 0.000001181 8 17 -0.000000179 -0.000000247 -0.000001417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004314 RMS 0.000001823 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002949 RMS 0.000001428 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= -1.26D-06 DEPred=-8.14D-07 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 5.83D-03 DXNew= 1.9257D+00 1.7487D-02 Trust test= 1.55D+00 RLast= 5.83D-03 DXMaxT set to 1.15D+00 ITU= 1 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.05540 0.07106 0.11574 0.12573 0.16793 Eigenvalues --- 0.17088 0.17088 0.17088 0.18985 0.18985 Eigenvalues --- 0.18985 0.18985 0.19054 0.20383 0.20742 Eigenvalues --- 1.21317 1.24530 1.32998 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.01035 -0.01931 0.00895 0.00002 Iteration 1 RMS(Cart)= 0.00001445 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70415 0.00000 -0.00003 0.00000 -0.00003 4.70412 R2 4.70418 0.00000 -0.00003 0.00000 -0.00003 4.70415 R3 3.95602 0.00000 0.00000 0.00001 0.00001 3.95603 R4 3.95602 0.00000 0.00000 0.00001 0.00001 3.95603 R5 3.95602 0.00000 0.00000 0.00001 0.00001 3.95603 R6 4.70418 0.00000 -0.00003 0.00000 -0.00003 4.70415 R7 4.70416 0.00000 -0.00003 0.00000 -0.00003 4.70413 R8 3.95602 0.00000 0.00000 0.00001 0.00001 3.95603 A1 1.60101 0.00000 0.00000 -0.00002 -0.00002 1.60099 A2 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A3 1.91654 0.00000 0.00000 0.00000 0.00000 1.91654 A4 1.91652 0.00000 0.00000 0.00000 0.00000 1.91652 A5 1.91654 0.00000 0.00000 0.00000 0.00000 1.91654 A6 2.12506 0.00000 -0.00001 0.00001 0.00000 2.12506 A7 1.91652 0.00000 0.00000 0.00000 0.00000 1.91653 A8 1.91654 0.00000 0.00000 0.00000 0.00000 1.91654 A9 2.12506 0.00000 -0.00001 0.00001 0.00000 2.12506 A10 1.60101 0.00000 0.00000 -0.00002 -0.00002 1.60099 A11 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A12 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A13 1.54058 0.00000 0.00000 0.00002 0.00002 1.54060 A14 1.54058 0.00000 0.00000 0.00002 0.00002 1.54060 D1 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00009 D2 1.95104 0.00000 0.00000 -0.00001 0.00000 1.95104 D3 -1.95126 0.00000 0.00000 0.00001 0.00001 -1.95125 D4 0.00010 0.00000 0.00000 0.00000 0.00000 0.00009 D5 -1.95105 0.00000 0.00000 0.00001 0.00000 -1.95105 D6 1.95126 0.00000 0.00000 -0.00001 -0.00001 1.95125 D7 -1.95106 0.00000 0.00000 0.00001 0.00000 -1.95106 D8 0.00010 0.00000 0.00000 0.00000 0.00000 0.00009 D9 1.95124 0.00000 0.00000 -0.00001 0.00000 1.95124 D10 1.95105 0.00000 0.00000 -0.00001 0.00000 1.95105 D11 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00009 D12 -1.95125 0.00000 0.00000 0.00001 0.00001 -1.95124 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000038 0.001800 YES RMS Displacement 0.000014 0.001200 YES Predicted change in Energy=-2.660957D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.4893 -DE/DX = 0.0 ! ! R2 R(1,5) 2.4893 -DE/DX = 0.0 ! ! R3 R(1,7) 2.0934 -DE/DX = 0.0 ! ! R4 R(1,8) 2.0934 -DE/DX = 0.0 ! ! R5 R(2,3) 2.0934 -DE/DX = 0.0 ! ! R6 R(2,4) 2.4893 -DE/DX = 0.0 ! ! R7 R(2,5) 2.4893 -DE/DX = 0.0 ! ! R8 R(2,6) 2.0934 -DE/DX = 0.0 ! ! A1 A(4,1,5) 91.7311 -DE/DX = 0.0 ! ! A2 A(4,1,7) 109.8089 -DE/DX = 0.0 ! ! A3 A(4,1,8) 109.8095 -DE/DX = 0.0 ! ! A4 A(5,1,7) 109.8083 -DE/DX = 0.0 ! ! A5 A(5,1,8) 109.8094 -DE/DX = 0.0 ! ! A6 A(7,1,8) 121.7569 -DE/DX = 0.0 ! ! A7 A(3,2,4) 109.8088 -DE/DX = 0.0 ! ! A8 A(3,2,5) 109.8095 -DE/DX = 0.0 ! ! A9 A(3,2,6) 121.7569 -DE/DX = 0.0 ! ! A10 A(4,2,5) 91.7311 -DE/DX = 0.0 ! ! A11 A(4,2,6) 109.8089 -DE/DX = 0.0 ! ! A12 A(5,2,6) 109.8089 -DE/DX = 0.0 ! ! A13 A(1,4,2) 88.269 -DE/DX = 0.0 ! ! A14 A(1,5,2) 88.2688 -DE/DX = 0.0 ! ! D1 D(5,1,4,2) -0.0055 -DE/DX = 0.0 ! ! D2 D(7,1,4,2) 111.7865 -DE/DX = 0.0 ! ! D3 D(8,1,4,2) -111.7987 -DE/DX = 0.0 ! ! D4 D(4,1,5,2) 0.0055 -DE/DX = 0.0 ! ! D5 D(7,1,5,2) -111.7871 -DE/DX = 0.0 ! ! D6 D(8,1,5,2) 111.7988 -DE/DX = 0.0 ! ! D7 D(3,2,4,1) -111.7877 -DE/DX = 0.0 ! ! D8 D(5,2,4,1) 0.0055 -DE/DX = 0.0 ! ! D9 D(6,2,4,1) 111.7981 -DE/DX = 0.0 ! ! D10 D(3,2,5,1) 111.7871 -DE/DX = 0.0 ! ! D11 D(4,2,5,1) -0.0055 -DE/DX = 0.0 ! ! D12 D(6,2,5,1) -111.7981 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.583398 -2.352699 0.614384 2 13 0 -1.132127 0.098931 0.614113 3 17 0 -0.411895 0.819534 2.442903 4 35 0 -3.621191 0.136344 0.613965 5 35 0 -1.094332 -2.390116 0.614293 6 17 0 -0.411678 0.819251 -1.214704 7 17 0 -4.303648 -3.072843 2.443349 8 17 0 -4.303829 -3.073479 -1.214257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.466875 0.000000 3 Cl 4.844066 2.093437 0.000000 4 Br 2.489330 2.489345 3.756506 0.000000 5 Br 2.489347 2.489334 3.756513 3.573236 0.000000 6 Cl 4.844238 2.093437 3.657607 3.756510 3.756499 7 Cl 2.093438 4.844049 5.504211 3.756498 3.756497 8 Cl 2.093436 4.844256 6.608897 3.756509 3.756521 6 7 8 6 Cl 0.000000 7 Cl 6.608872 0.000000 8 Cl 5.504742 3.657607 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 1.733437 0.000021 0.000005 2 13 0 -1.733438 0.000019 -0.000003 3 17 0 -2.752120 1.828889 -0.000057 4 35 0 0.000006 -0.000029 1.786617 5 35 0 -0.000006 -0.000169 -1.786619 6 17 0 -2.752358 -1.828718 0.000068 7 17 0 2.752092 1.828907 -0.000083 8 17 0 2.752385 -1.828700 0.000074 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201344 0.2991301 0.2928894 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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 -- -101.53735-101.53735-101.53734-101.53734 -56.15906 Alpha occ. eigenvalues -- -56.15905 -9.47114 -9.47112 -9.47109 -9.47109 Alpha occ. eigenvalues -- -7.23077 -7.23077 -7.23075 -7.23075 -7.22607 Alpha occ. eigenvalues -- -7.22606 -7.22604 -7.22604 -7.22588 -7.22586 Alpha occ. eigenvalues -- -7.22586 -7.22585 -4.24814 -4.24814 -2.80225 Alpha occ. eigenvalues -- -2.80225 -2.80142 -2.80142 -2.79925 -2.79924 Alpha occ. eigenvalues -- -0.85443 -0.84201 -0.83147 -0.83135 -0.83025 Alpha occ. eigenvalues -- -0.82359 -0.49395 -0.48451 -0.43058 -0.42575 Alpha occ. eigenvalues -- -0.41812 -0.40560 -0.40316 -0.38052 -0.37062 Alpha occ. eigenvalues -- -0.36916 -0.35835 -0.35661 -0.35471 -0.34942 Alpha occ. eigenvalues -- -0.34690 -0.34239 -0.33788 -0.33500 Alpha virt. eigenvalues -- -0.06866 -0.06246 -0.03018 0.01473 0.01665 Alpha virt. eigenvalues -- 0.02758 0.02921 0.04715 0.08945 0.11972 Alpha virt. eigenvalues -- 0.13535 0.14951 0.16251 0.17930 0.18188 Alpha virt. eigenvalues -- 0.21437 0.32016 0.32839 0.32972 0.33800 Alpha virt. eigenvalues -- 0.34030 0.34116 0.34780 0.41248 0.43199 Alpha virt. eigenvalues -- 0.43428 0.43574 0.45081 0.45510 0.46125 Alpha virt. eigenvalues -- 0.48467 0.50128 0.50686 0.53934 0.55140 Alpha virt. eigenvalues -- 0.55991 0.57300 0.59706 0.60593 0.61070 Alpha virt. eigenvalues -- 0.61897 0.62566 0.62891 0.64005 0.67435 Alpha virt. eigenvalues -- 0.68135 0.68425 0.79571 0.84946 0.85002 Alpha virt. eigenvalues -- 0.85079 0.85220 0.85303 0.85404 0.85560 Alpha virt. eigenvalues -- 0.86536 0.89334 0.90278 0.91714 0.92673 Alpha virt. eigenvalues -- 0.94964 0.95382 0.98987 1.01984 1.20468 Alpha virt. eigenvalues -- 1.21262 1.27168 1.27697 19.05611 19.81313 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.303505 -0.036929 -0.004220 0.213347 0.213342 -0.004220 2 Al -0.036929 11.303505 0.412330 0.213342 0.213346 0.412331 3 Cl -0.004220 0.412330 16.828077 -0.017820 -0.017819 -0.017302 4 Br 0.213347 0.213342 -0.017820 6.815834 -0.047320 -0.017819 5 Br 0.213342 0.213346 -0.017819 -0.047320 6.815837 -0.017820 6 Cl -0.004220 0.412331 -0.017302 -0.017819 -0.017820 16.828077 7 Cl 0.412330 -0.004220 0.000048 -0.017820 -0.017820 -0.000001 8 Cl 0.412332 -0.004220 -0.000001 -0.017819 -0.017819 0.000047 7 8 1 Al 0.412330 0.412332 2 Al -0.004220 -0.004220 3 Cl 0.000048 -0.000001 4 Br -0.017820 -0.017819 5 Br -0.017820 -0.017819 6 Cl -0.000001 0.000047 7 Cl 16.828080 -0.017302 8 Cl -0.017302 16.828074 Mulliken charges: 1 1 Al 0.490514 2 Al 0.490515 3 Cl -0.183293 4 Br -0.123926 5 Br -0.123928 6 Cl -0.183294 7 Cl -0.183295 8 Cl -0.183293 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.490514 2 Al 0.490515 3 Cl -0.183293 4 Br -0.123926 5 Br -0.123928 6 Cl -0.183294 7 Cl -0.183295 8 Cl -0.183293 Electronic spatial extent (au): = 3338.5064 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.7039 YY= -114.1682 ZZ= -104.1858 XY= -0.0001 XZ= 0.0001 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3513 YY= -2.8156 ZZ= 7.1669 XY= -0.0001 XZ= 0.0001 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0082 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0013 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0023 YYZ= 0.0000 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2991.1819 YYYY= -1154.9765 ZZZZ= -708.5741 XXXY= -0.0006 XXXZ= 0.0013 YYYX= -0.0007 YYYZ= 0.0076 ZZZX= 0.0006 ZZZY= 0.0092 XXYY= -710.1742 XXZZ= -580.3110 YYZZ= -317.4716 XXYZ= 0.0050 YYXZ= 0.0001 ZZXY= -0.0001 N-N= 7.500351929176D+02 E-N=-7.084745531237D+03 KE= 2.329846335308D+03 1|1| IMPERIAL COLLEGE-CHWS-280|FOpt|RB3LYP|Gen|Al2Br2Cl4|CN816|16-May- 2018|0||# opt b3lyp/gen geom=connectivity gfinput pseudo=read||Bridge Br gen opt||0,1|Al,-3.5833978719,-2.3526994583,0.6143841162|Al,-1.1321 267407,0.0989313585,0.6141125111|Cl,-0.4118948498,0.8195342109,2.44290 2818|Br,-3.6211906397,0.136344048,0.6139653449|Br,-1.0943320745,-2.390 1159232,0.6142925877|Cl,-0.4116780946,0.819251218,-1.2147043|Cl,-4.303 6477494,-3.0728431756,2.4433494054|Cl,-4.3038288894,-3.0734791982,-1.2 142574334||Version=EM64W-G09RevD.01|State=1-A|HF=-2352.406308|RMSD=3.1 46e-009|RMSF=1.823e-006|Dipole=-0.0000017,0.0000064,-0.0000776|Quadrup ole=1.04736,1.0459562,-2.0933161,-4.281741,0.0006024,-0.0003666|PG=C01 [X(Al2Br2Cl4)]||@ The earth never tires, The earth is rude, silent, incomprehensible at first, Nature is rude and incomprehensible at first, Be not discouraged, keep on, There are divine things well envelop'd, I swear to you there are divine things more beautiful than words can tell. -- Walt Whitman Job cpu time: 0 days 0 hours 3 minutes 21.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed May 16 15:31:03 2018.