Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4812. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 03-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\elm111\3rdyearinorganiccomp\Part 2\Isomer 3\elm_isomer_3_o pt.chk Default route: MaxDisk=10GB ------------------------------------------------------------------ # opt(maxcycle=50) b3lyp/gen geom=connectivity pseudo=read gfinput ------------------------------------------------------------------ 1/6=50,14=-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; 1/6=50,14=-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; 1/6=50,14=-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; ------------ Isomer 3 opt ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.21538 -0.40984 0. Al -0.32791 1.13335 -0.00027 Cl 2.12928 -1.32409 1.82935 Cl 2.12935 -1.32361 -1.82955 Cl -1.2426 2.04802 1.82848 Cl -1.24139 2.04649 -1.83039 Br 1.21532 1.13335 0. Br -0.32787 -0.40984 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.24 estimate D2E/DX2 ! ! R2 R(1,4) 2.24 estimate D2E/DX2 ! ! R3 R(1,7) 1.5432 estimate D2E/DX2 ! ! R4 R(1,8) 1.5432 estimate D2E/DX2 ! ! R5 R(2,5) 2.24 estimate D2E/DX2 ! ! R6 R(2,6) 2.24 estimate D2E/DX2 ! ! R7 R(2,7) 1.5432 estimate D2E/DX2 ! ! R8 R(2,8) 1.5432 estimate D2E/DX2 ! ! A1 A(3,1,4) 109.5156 estimate D2E/DX2 ! ! A2 A(3,1,7) 114.0896 estimate D2E/DX2 ! ! A3 A(3,1,8) 114.0787 estimate D2E/DX2 ! ! A4 A(4,1,7) 114.0763 estimate D2E/DX2 ! ! A5 A(4,1,8) 114.0807 estimate D2E/DX2 ! ! A6 A(7,1,8) 89.9977 estimate D2E/DX2 ! ! A7 A(5,2,6) 109.5139 estimate D2E/DX2 ! ! A8 A(5,2,7) 114.0918 estimate D2E/DX2 ! ! A9 A(5,2,8) 114.0921 estimate D2E/DX2 ! ! A10 A(6,2,7) 114.0758 estimate D2E/DX2 ! ! A11 A(6,2,8) 114.067 estimate D2E/DX2 ! ! A12 A(7,2,8) 89.9985 estimate D2E/DX2 ! ! A13 A(1,7,2) 90.0022 estimate D2E/DX2 ! ! A14 A(1,8,2) 90.0016 estimate D2E/DX2 ! ! D1 D(3,1,7,2) -116.5547 estimate D2E/DX2 ! ! D2 D(4,1,7,2) 116.5339 estimate D2E/DX2 ! ! D3 D(8,1,7,2) -0.01 estimate D2E/DX2 ! ! D4 D(3,1,8,2) 116.5645 estimate D2E/DX2 ! ! D5 D(4,1,8,2) -116.53 estimate D2E/DX2 ! ! D6 D(7,1,8,2) 0.01 estimate D2E/DX2 ! ! D7 D(5,2,7,1) 116.5706 estimate D2E/DX2 ! ! D8 D(6,2,7,1) -116.5189 estimate D2E/DX2 ! ! D9 D(8,2,7,1) 0.01 estimate D2E/DX2 ! ! D10 D(5,2,8,1) -116.5703 estimate D2E/DX2 ! ! D11 D(6,2,8,1) 116.5268 estimate D2E/DX2 ! ! D12 D(7,2,8,1) -0.01 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 50 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.215378 -0.409836 0.000000 2 13 0 -0.327912 1.133351 -0.000270 3 17 0 2.129277 -1.324089 1.829352 4 17 0 2.129349 -1.323615 -1.829554 5 17 0 -1.242600 2.048025 1.828478 6 17 0 -1.241391 2.046487 -1.830390 7 35 0 1.215317 1.133354 0.000000 8 35 0 -0.327869 -0.409836 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.182469 0.000000 3 Cl 2.240000 3.927379 0.000000 4 Cl 2.240000 3.926969 3.658906 0.000000 5 Cl 3.927603 2.240000 4.768721 6.009924 0.000000 6 Cl 3.926775 2.240000 6.009650 4.766495 3.658868 7 Br 1.543190 1.543229 3.197011 3.196782 3.197078 8 Br 1.543247 1.543187 3.196867 3.196901 3.197052 6 7 8 6 Cl 0.000000 7 Br 3.196804 0.000000 8 Br 3.196619 2.182397 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 1.091243 -0.000116 0.000036 2 13 0 -1.091226 -0.000095 0.000044 3 17 0 2.384150 -1.829321 -0.000202 4 17 0 2.383449 1.829585 0.000063 5 17 0 -2.384571 -1.828990 0.000143 6 17 0 -2.383046 1.829878 -0.000210 7 35 0 0.000040 -0.000205 1.091234 8 35 0 -0.000038 -0.000276 -1.091164 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7702981 0.4826729 0.3807722 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 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 8 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 ====================================================================================================== 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 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 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 8 0 S 2 1.00 0.000000000000 0.1159000000D+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 **** 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 861.8561328583 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 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=31230093. 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) = -2350.38195181 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 -- -101.52212-101.52211-101.52209-101.52209 -56.17573 Alpha occ. eigenvalues -- -56.17567 -9.45426 -9.45423 -9.45421 -9.45420 Alpha occ. eigenvalues -- -7.21387 -7.21386 -7.21385 -7.21384 -7.20936 Alpha occ. eigenvalues -- -7.20935 -7.20933 -7.20933 -7.20929 -7.20929 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 -- -1.20070 -0.97028 -0.82439 -0.81639 -0.81301 Alpha occ. eigenvalues -- -0.80958 -0.65321 -0.64774 -0.64064 -0.58110 Alpha occ. eigenvalues -- -0.48974 -0.42549 -0.39943 -0.39307 -0.39027 Alpha occ. eigenvalues -- -0.36484 -0.34941 -0.34274 -0.33860 -0.33433 Alpha occ. eigenvalues -- -0.33232 -0.32409 -0.32166 -0.32081 Alpha virt. eigenvalues -- -0.05319 -0.00287 0.00994 0.01674 0.02197 Alpha virt. eigenvalues -- 0.03442 0.05183 0.05490 0.08803 0.08854 Alpha virt. eigenvalues -- 0.11936 0.13934 0.14079 0.19228 0.20068 Alpha virt. eigenvalues -- 0.20244 0.25119 0.27399 0.29775 0.30235 Alpha virt. eigenvalues -- 0.30526 0.35636 0.35705 0.35780 0.39146 Alpha virt. eigenvalues -- 0.41963 0.43016 0.43490 0.44374 0.46760 Alpha virt. eigenvalues -- 0.51818 0.52029 0.53743 0.54499 0.55868 Alpha virt. eigenvalues -- 0.57748 0.58764 0.60221 0.61118 0.65457 Alpha virt. eigenvalues -- 0.67136 0.69303 0.70422 0.71295 0.85289 Alpha virt. eigenvalues -- 0.86446 0.86713 0.86929 0.87033 0.87248 Alpha virt. eigenvalues -- 0.87450 0.88125 0.89720 0.89813 0.90135 Alpha virt. eigenvalues -- 0.91636 0.92157 0.95070 0.95729 0.97844 Alpha virt. eigenvalues -- 0.99947 1.05487 1.13794 1.15971 1.18293 Alpha virt. eigenvalues -- 1.21096 1.28569 1.29869 19.92469 20.66961 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 13.643757 -0.977842 0.376912 0.376948 -0.011212 -0.011206 2 Al -0.977842 13.643785 -0.011195 -0.011220 0.376956 0.376909 3 Cl 0.376912 -0.011195 16.967807 -0.020789 0.000003 -0.000081 4 Cl 0.376948 -0.011220 -0.020789 16.967783 -0.000081 0.000002 5 Cl -0.011212 0.376956 0.000003 -0.000081 16.967744 -0.020791 6 Cl -0.011206 0.376909 -0.000081 0.000002 -0.020791 16.967848 7 Br 0.357627 0.357635 -0.031347 -0.031365 -0.031344 -0.031359 8 Br 0.357650 0.357658 -0.031365 -0.031352 -0.031346 -0.031381 7 8 1 Al 0.357627 0.357650 2 Al 0.357635 0.357658 3 Cl -0.031347 -0.031365 4 Cl -0.031365 -0.031352 5 Cl -0.031344 -0.031346 6 Cl -0.031359 -0.031381 7 Br 5.287177 -0.489547 8 Br -0.489547 5.287150 Mulliken charges: 1 1 Al -1.112633 2 Al -1.112685 3 Cl -0.249945 4 Cl -0.249925 5 Cl -0.249929 6 Cl -0.249941 7 Br 1.612523 8 Br 1.612535 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al -1.112633 2 Al -1.112685 3 Cl -0.249945 4 Cl -0.249925 5 Cl -0.249929 6 Cl -0.249941 7 Br 1.612523 8 Br 1.612535 Electronic spatial extent (au): = 2612.6027 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0031 Z= 0.0006 Tot= 0.0031 Quadrupole moment (field-independent basis, Debye-Ang): XX= -125.4910 YY= -115.8101 ZZ= -94.8004 XY= 0.0014 XZ= 0.0005 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.4572 YY= -3.7763 ZZ= 17.2334 XY= 0.0014 XZ= 0.0005 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0009 YYY= -0.0292 ZZZ= 0.0034 XYY= 0.0001 XXY= 0.0020 XXZ= 0.0019 XZZ= 0.0001 YZZ= -0.0084 YYZ= 0.0008 XYZ= -0.0025 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2218.8376 YYYY= -1200.3383 ZZZZ= -305.7455 XXXY= 0.0030 XXXZ= 0.0057 YYYX= 0.0125 YYYZ= 0.0038 ZZZX= 0.0044 ZZZY= 0.0035 XXYY= -597.0162 XXZZ= -397.2854 YYZZ= -249.7921 XXYZ= 0.0021 YYXZ= 0.0020 ZZXY= 0.0008 N-N= 8.618561328583D+02 E-N=-7.306506987046D+03 KE= 2.335969287441D+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 0.996360733 -0.996543380 0.000004566 2 13 -0.996426966 0.996541687 -0.000365420 3 17 -0.010579842 0.010591279 -0.020309715 4 17 -0.010581252 0.010576539 0.020313402 5 17 0.010600891 -0.010598870 -0.020306336 6 17 0.010571823 -0.010559495 0.020314557 7 35 1.178430612 1.178623257 0.000176516 8 35 -1.178375999 -1.178631018 0.000172430 ------------------------------------------------------------------- Cartesian Forces: Max 1.178631018 RMS 0.630143313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.077005916 RMS 0.372431966 Search for a local minimum. Step number 1 out of a maximum of 50 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 0.16372 0.17088 0.17088 0.17088 Eigenvalues --- 0.17088 0.19031 0.19031 0.19032 0.19033 Eigenvalues --- 0.19632 0.19968 0.20424 0.25000 1.06534 Eigenvalues --- 1.12434 1.32981 1.33015 RFO step: Lambda=-1.61612693D+00 EMin= 1.15742810D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.402 Iteration 1 RMS(Cart)= 0.04438907 RMS(Int)= 0.00049885 Iteration 2 RMS(Cart)= 0.00071645 RMS(Int)= 0.00002062 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00002062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23299 -0.02523 0.00000 -0.00568 -0.00568 4.22730 R2 4.23299 -0.02522 0.00000 -0.00568 -0.00568 4.22731 R3 2.91621 1.07699 0.00000 0.14713 0.14713 3.06334 R4 2.91631 1.07679 0.00000 0.14712 0.14712 3.06344 R5 4.23299 -0.02523 0.00000 -0.00568 -0.00568 4.22730 R6 4.23299 -0.02521 0.00000 -0.00568 -0.00568 4.22731 R7 2.91628 1.07684 0.00000 0.14712 0.14712 3.06340 R8 2.91620 1.07701 0.00000 0.14713 0.14713 3.06333 A1 1.91141 0.00435 0.00000 0.00064 0.00058 1.91199 A2 1.99124 -0.02947 0.00000 -0.00629 -0.00630 1.98494 A3 1.99105 -0.02947 0.00000 -0.00629 -0.00630 1.98475 A4 1.99101 -0.02946 0.00000 -0.00629 -0.00630 1.98471 A5 1.99108 -0.02946 0.00000 -0.00629 -0.00630 1.98478 A6 1.57076 0.12571 0.00000 0.02723 0.02724 1.59799 A7 1.91138 0.00435 0.00000 0.00064 0.00058 1.91196 A8 1.99128 -0.02949 0.00000 -0.00629 -0.00631 1.98497 A9 1.99128 -0.02948 0.00000 -0.00629 -0.00630 1.98498 A10 1.99100 -0.02945 0.00000 -0.00628 -0.00630 1.98470 A11 1.99084 -0.02944 0.00000 -0.00628 -0.00629 1.98455 A12 1.57077 0.12569 0.00000 0.02723 0.02724 1.59801 A13 1.57083 -0.12571 0.00000 -0.02723 -0.02724 1.54360 A14 1.57082 -0.12569 0.00000 -0.02723 -0.02724 1.54359 D1 -2.03426 -0.02329 0.00000 -0.00517 -0.00515 -2.03941 D2 2.03390 0.02329 0.00000 0.00517 0.00514 2.03904 D3 -0.00017 0.00001 0.00000 0.00000 0.00000 -0.00017 D4 2.03443 0.02327 0.00000 0.00517 0.00514 2.03957 D5 -2.03383 -0.02330 0.00000 -0.00517 -0.00515 -2.03898 D6 0.00017 -0.00001 0.00000 0.00000 0.00000 0.00017 D7 2.03454 0.02327 0.00000 0.00517 0.00514 2.03968 D8 -2.03364 -0.02330 0.00000 -0.00518 -0.00515 -2.03879 D9 0.00017 -0.00001 0.00000 0.00000 0.00000 0.00017 D10 -2.03454 -0.02327 0.00000 -0.00517 -0.00514 -2.03968 D11 2.03378 0.02328 0.00000 0.00517 0.00514 2.03892 D12 -0.00017 0.00001 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 1.077006 0.000450 NO RMS Force 0.372432 0.000300 NO Maximum Displacement 0.094286 0.001800 NO RMS Displacement 0.044158 0.001200 NO Predicted change in Energy=-5.924727D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.243194 -0.437653 0.000004 2 13 0 -0.355729 1.161166 -0.000279 3 17 0 2.155491 -1.350296 1.827279 4 17 0 2.155562 -1.349830 -1.827468 5 17 0 -1.268811 2.074233 1.826392 6 17 0 -1.267604 2.072705 -1.828318 7 35 0 1.265204 1.183246 0.000003 8 35 0 -0.377757 -0.459730 0.000003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.261145 0.000000 3 Cl 2.236993 3.994201 0.000000 4 Cl 2.236994 3.993784 3.654748 0.000000 5 Cl 3.994424 2.236992 4.842855 6.066402 0.000000 6 Cl 3.993590 2.236995 6.066128 4.840642 3.654711 7 Br 1.621048 1.621084 3.248136 3.247902 3.248197 8 Br 1.621101 1.621046 3.247983 3.248020 3.248175 6 7 8 6 Cl 0.000000 7 Br 3.247924 0.000000 8 Br 3.247739 2.323508 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 1.130581 -0.000110 0.000034 2 13 0 -1.130564 -0.000095 0.000044 3 17 0 2.421226 -1.827232 -0.000193 4 17 0 2.420513 1.827516 0.000057 5 17 0 -2.421629 -1.826919 0.000146 6 17 0 -2.420129 1.827791 -0.000211 7 35 0 0.000039 -0.000202 1.161788 8 35 0 -0.000036 -0.000284 -1.161720 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7430860 0.4587010 0.3727495 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 848.1606527967 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 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: "\\ic.ac.uk\homes\elm111\3rdyearinorganiccomp\Part 2\Isomer 3\elm_isomer_3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000002 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=31230093. 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) = -2350.94475438 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 0.747993704 -0.748124247 0.000002910 2 13 -0.748045467 0.748118277 -0.000281934 3 17 -0.010573287 0.010584050 -0.020009364 4 17 -0.010574365 0.010570106 0.020012736 5 17 0.010593152 -0.010591158 -0.020005321 6 17 0.010565590 -0.010554078 0.020014576 7 35 0.875046094 0.875183341 0.000135222 8 35 -0.875005421 -0.875186291 0.000131176 ------------------------------------------------------------------- Cartesian Forces: Max 0.875186291 RMS 0.470113953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.802014081 RMS 0.276894693 Search for a local minimum. Step number 2 out of a maximum of 50 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)= 0.05802373 RMS(Int)= 0.03200659 Iteration 2 RMS(Cart)= 0.03052904 RMS(Int)= 0.00012749 Iteration 3 RMS(Cart)= 0.00005529 RMS(Int)= 0.00012262 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22730 -0.02497 -0.01136 0.00000 -0.01136 4.21594 R2 4.22731 -0.02497 -0.01136 0.00000 -0.01136 4.21594 R3 3.06334 0.80201 0.29426 0.00000 0.29426 3.35760 R4 3.06344 0.80186 0.29424 0.00000 0.29424 3.35768 R5 4.22730 -0.02498 -0.01137 0.00000 -0.01137 4.21594 R6 4.22731 -0.02496 -0.01136 0.00000 -0.01136 4.21595 R7 3.06340 0.80190 0.29425 0.00000 0.29425 3.35765 R8 3.06333 0.80201 0.29426 0.00000 0.29426 3.35760 A1 1.91199 0.00345 0.00117 0.00000 0.00080 1.91279 A2 1.98494 -0.01964 -0.01260 0.00000 -0.01268 1.97226 A3 1.98475 -0.01963 -0.01260 0.00000 -0.01267 1.97207 A4 1.98471 -0.01963 -0.01260 0.00000 -0.01267 1.97204 A5 1.98478 -0.01963 -0.01260 0.00000 -0.01267 1.97211 A6 1.59799 0.08220 0.05447 0.00000 0.05450 1.65249 A7 1.91196 0.00345 0.00117 0.00000 0.00080 1.91277 A8 1.98497 -0.01965 -0.01261 0.00000 -0.01268 1.97229 A9 1.98498 -0.01964 -0.01261 0.00000 -0.01268 1.97230 A10 1.98470 -0.01961 -0.01259 0.00000 -0.01267 1.97204 A11 1.98455 -0.01960 -0.01259 0.00000 -0.01266 1.97189 A12 1.59801 0.08218 0.05447 0.00000 0.05450 1.65250 A13 1.54360 -0.08219 -0.05447 0.00000 -0.05450 1.48910 A14 1.54359 -0.08218 -0.05447 0.00000 -0.05450 1.48909 D1 -2.03941 -0.01464 -0.01029 0.00000 -0.01013 -2.04954 D2 2.03904 0.01464 0.01029 0.00000 0.01013 2.04917 D3 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D4 2.03957 0.01462 0.01028 0.00000 0.01012 2.04969 D5 -2.03898 -0.01465 -0.01029 0.00000 -0.01013 -2.04911 D6 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D7 2.03968 0.01462 0.01028 0.00000 0.01012 2.04980 D8 -2.03879 -0.01465 -0.01030 0.00000 -0.01014 -2.04893 D9 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D10 -2.03968 -0.01462 -0.01028 0.00000 -0.01012 -2.04980 D11 2.03892 0.01463 0.01029 0.00000 0.01013 2.04905 D12 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.802014 0.000450 NO RMS Force 0.276895 0.000300 NO Maximum Displacement 0.193612 0.001800 NO RMS Displacement 0.086977 0.001200 NO Predicted change in Energy=-6.313067D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.295124 -0.489586 0.000013 2 13 0 -0.407664 1.213097 -0.000295 3 17 0 2.204456 -1.399249 1.822896 4 17 0 2.204526 -1.398798 -1.823061 5 17 0 -1.317769 2.123186 1.821984 6 17 0 -1.316568 2.121677 -1.823936 7 35 0 1.367645 1.285698 0.000009 8 35 0 -0.480200 -0.562185 0.000008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.408031 0.000000 3 Cl 2.230980 4.119653 0.000000 4 Cl 2.230981 4.119223 3.645957 0.000000 5 Cl 4.119875 2.230977 4.981327 6.172300 0.000000 6 Cl 4.119032 2.230985 6.172027 4.979141 3.645921 7 Br 1.776764 1.776793 3.351433 3.351190 3.351481 8 Br 1.776808 1.776763 3.351264 3.351306 3.351468 6 7 8 6 Cl 0.000000 7 Br 3.351215 0.000000 8 Br 3.351030 2.613274 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 1.204023 -0.000099 0.000032 2 13 0 -1.204008 -0.000095 0.000043 3 17 0 2.490477 -1.822820 -0.000170 4 17 0 2.489747 1.823137 0.000041 5 17 0 -2.490850 -1.822537 0.000157 6 17 0 -2.489394 1.823384 -0.000219 7 35 0 0.000035 -0.000191 1.306670 8 35 0 -0.000031 -0.000302 -1.306604 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6882356 0.4159411 0.3583264 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 823.8939309047 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 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: "\\ic.ac.uk\homes\elm111\3rdyearinorganiccomp\Part 2\Isomer 3\elm_isomer_3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 0.000001 -0.000004 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=31230093. 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) = -2351.66964690 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 0.422093173 -0.422157536 -0.000000109 2 13 -0.422125407 0.422147756 -0.000170732 3 17 -0.010949425 0.010959217 -0.019626166 4 17 -0.010950233 0.010946616 0.019629373 5 17 0.010967246 -0.010965350 -0.019620671 6 17 0.010942661 -0.010932416 0.019632740 7 35 0.475483594 0.475550555 0.000079581 8 35 -0.475461610 -0.475548842 0.000075984 ------------------------------------------------------------------- Cartesian Forces: Max 0.475550555 RMS 0.259785336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.439072408 RMS 0.151200827 Search for a local minimum. Step number 3 out of a maximum of 50 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)= 0.06132520 RMS(Int)= 0.10021350 Iteration 2 RMS(Cart)= 0.06427316 RMS(Int)= 0.03159164 Iteration 3 RMS(Cart)= 0.03010346 RMS(Int)= 0.00036220 Iteration 4 RMS(Cart)= 0.00000473 RMS(Int)= 0.00036219 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.21594 -0.02497 -0.01911 0.00000 -0.01911 4.19683 R2 4.21594 -0.02497 -0.01911 0.00000 -0.01911 4.19683 R3 3.35760 0.43907 0.49486 0.00000 0.49486 3.85246 R4 3.35768 0.43900 0.49483 0.00000 0.49483 3.85251 R5 4.21594 -0.02497 -0.01912 0.00000 -0.01912 4.19682 R6 4.21595 -0.02496 -0.01910 0.00000 -0.01910 4.19685 R7 3.35765 0.43902 0.49484 0.00000 0.49484 3.85249 R8 3.35760 0.43907 0.49487 0.00000 0.49487 3.85246 A1 1.91279 0.00334 0.00135 0.00000 0.00027 1.91307 A2 1.97226 -0.00751 -0.02132 0.00000 -0.02154 1.95072 A3 1.97207 -0.00750 -0.02131 0.00000 -0.02154 1.95054 A4 1.97204 -0.00749 -0.02131 0.00000 -0.02153 1.95050 A5 1.97211 -0.00750 -0.02131 0.00000 -0.02153 1.95058 A6 1.65249 0.02821 0.09165 0.00000 0.09171 1.74421 A7 1.91277 0.00334 0.00135 0.00000 0.00027 1.91304 A8 1.97229 -0.00751 -0.02133 0.00000 -0.02155 1.95073 A9 1.97230 -0.00751 -0.02133 0.00000 -0.02155 1.95075 A10 1.97204 -0.00749 -0.02130 0.00000 -0.02153 1.95051 A11 1.97189 -0.00748 -0.02129 0.00000 -0.02152 1.95037 A12 1.65250 0.02821 0.09165 0.00000 0.09171 1.74421 A13 1.48910 -0.02821 -0.09165 0.00000 -0.09171 1.39739 A14 1.48909 -0.02821 -0.09165 0.00000 -0.09171 1.39738 D1 -2.04954 -0.00387 -0.01704 0.00000 -0.01657 -2.06611 D2 2.04917 0.00387 0.01703 0.00000 0.01657 2.06574 D3 -0.00017 0.00000 0.00001 0.00000 0.00001 -0.00016 D4 2.04969 0.00386 0.01702 0.00000 0.01655 2.06625 D5 -2.04911 -0.00387 -0.01704 0.00000 -0.01658 -2.06569 D6 0.00017 0.00000 -0.00001 0.00000 -0.00001 0.00016 D7 2.04980 0.00386 0.01702 0.00000 0.01656 2.06636 D8 -2.04893 -0.00388 -0.01705 0.00000 -0.01659 -2.06551 D9 0.00017 0.00000 -0.00001 0.00000 -0.00001 0.00016 D10 -2.04980 -0.00385 -0.01702 0.00000 -0.01656 -2.06635 D11 2.04905 0.00387 0.01703 0.00000 0.01657 2.06561 D12 -0.00017 0.00000 0.00001 0.00000 0.00001 -0.00016 Item Value Threshold Converged? Maximum Force 0.439072 0.000450 NO RMS Force 0.151201 0.000300 NO Maximum Displacement 0.339859 0.001800 NO RMS Displacement 0.142598 0.001200 NO Predicted change in Energy=-2.594826D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.370976 -0.565443 0.000026 2 13 0 -0.483523 1.288950 -0.000321 3 17 0 2.276017 -1.470792 1.814825 4 17 0 2.276085 -1.470365 -1.814955 5 17 0 -1.389319 2.194729 1.813878 6 17 0 -1.388129 2.193255 -1.815869 7 35 0 1.547466 1.465538 0.000018 8 35 0 -0.660024 -0.742031 0.000014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.622582 0.000000 3 Cl 2.220867 4.304182 0.000000 4 Cl 2.220869 4.303736 3.629780 0.000000 5 Cl 4.304398 2.220861 5.183698 6.327443 0.000000 6 Cl 4.303551 2.220877 6.327175 5.181561 3.629747 7 Br 2.038635 2.038651 3.527937 3.527681 3.527962 8 Br 2.038663 2.038635 3.527742 3.527793 3.527964 6 7 8 6 Cl 0.000000 7 Br 3.527710 0.000000 8 Br 3.527530 3.121918 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 1.311298 -0.000084 0.000028 2 13 0 -1.311284 -0.000093 0.000040 3 17 0 2.591682 -1.814710 -0.000085 4 17 0 2.590937 1.815070 -0.000031 5 17 0 -2.592016 -1.814466 0.000219 6 17 0 -2.590625 1.815281 -0.000279 7 35 0 0.000027 -0.000127 1.560989 8 35 0 -0.000022 -0.000378 -1.560929 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5978660 0.3567489 0.3385532 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 790.6398720841 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 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: "\\ic.ac.uk\homes\elm111\3rdyearinorganiccomp\Part 2\Isomer 3\elm_isomer_3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000019 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=31230093. 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) = -2352.20685224 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 0.164490565 -0.164509434 -0.000003299 2 13 -0.164507063 0.164499768 -0.000080634 3 17 -0.012248078 0.012256792 -0.019207678 4 17 -0.012249062 0.012246042 0.019211278 5 17 0.012263074 -0.012261440 -0.019199668 6 17 0.012243180 -0.012234463 0.019217329 7 35 0.150776813 0.150794227 0.000032674 8 35 -0.150769429 -0.150791492 0.000029999 ------------------------------------------------------------------- Cartesian Forces: Max 0.164509434 RMS 0.091711002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.145319875 RMS 0.050847873 Search for a local minimum. Step number 4 out of a maximum of 50 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)= 0.06482166 RMS(Int)= 0.10026002 Iteration 2 RMS(Cart)= 0.06251496 RMS(Int)= 0.03164226 Iteration 3 RMS(Cart)= 0.02940641 RMS(Int)= 0.00044459 Iteration 4 RMS(Cart)= 0.00000399 RMS(Int)= 0.00044459 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.19683 -0.02568 -0.01911 0.00000 -0.01911 4.17772 R2 4.19683 -0.02568 -0.01911 0.00000 -0.01911 4.17773 R3 3.85246 0.14532 0.49484 0.00000 0.49484 4.34730 R4 3.85251 0.14530 0.49481 0.00000 0.49481 4.34732 R5 4.19682 -0.02569 -0.01912 0.00000 -0.01912 4.17770 R6 4.19685 -0.02568 -0.01910 0.00000 -0.01910 4.17775 R7 3.85249 0.14531 0.49481 0.00000 0.49481 4.34731 R8 3.85246 0.14532 0.49484 0.00000 0.49484 4.34730 A1 1.91307 0.00590 0.00027 0.00000 -0.00105 1.91201 A2 1.95072 0.00111 -0.02154 0.00000 -0.02184 1.92888 A3 1.95054 0.00112 -0.02154 0.00000 -0.02183 1.92870 A4 1.95050 0.00112 -0.02153 0.00000 -0.02183 1.92867 A5 1.95058 0.00112 -0.02153 0.00000 -0.02183 1.92875 A6 1.74421 -0.01173 0.09171 0.00000 0.09174 1.83595 A7 1.91304 0.00591 0.00027 0.00000 -0.00105 1.91199 A8 1.95073 0.00111 -0.02155 0.00000 -0.02185 1.92888 A9 1.95075 0.00111 -0.02155 0.00000 -0.02185 1.92890 A10 1.95051 0.00112 -0.02152 0.00000 -0.02182 1.92869 A11 1.95037 0.00113 -0.02152 0.00000 -0.02181 1.92856 A12 1.74421 -0.01173 0.09170 0.00000 0.09174 1.83595 A13 1.39739 0.01173 -0.09171 0.00000 -0.09174 1.30565 A14 1.39738 0.01173 -0.09170 0.00000 -0.09174 1.30564 D1 -2.06611 0.00468 -0.01657 0.00000 -0.01601 -2.08213 D2 2.06574 -0.00468 0.01657 0.00000 0.01601 2.08175 D3 -0.00016 -0.00001 0.00001 0.00000 0.00001 -0.00016 D4 2.06625 -0.00469 0.01655 0.00000 0.01600 2.08224 D5 -2.06569 0.00468 -0.01658 0.00000 -0.01602 -2.08171 D6 0.00016 0.00001 -0.00001 0.00000 -0.00001 0.00016 D7 2.06636 -0.00469 0.01656 0.00000 0.01600 2.08236 D8 -2.06551 0.00467 -0.01658 0.00000 -0.01603 -2.08154 D9 0.00016 0.00001 -0.00001 0.00000 -0.00001 0.00016 D10 -2.06635 0.00469 -0.01656 0.00000 -0.01600 -2.08235 D11 2.06561 -0.00468 0.01657 0.00000 0.01601 2.08162 D12 -0.00016 -0.00001 0.00001 0.00000 0.00001 -0.00016 Item Value Threshold Converged? Maximum Force 0.145320 0.000450 NO RMS Force 0.050848 0.000300 NO Maximum Displacement 0.356123 0.001800 NO RMS Displacement 0.138855 0.001200 NO Predicted change in Energy=-1.480569D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.431854 -0.626327 0.000037 2 13 0 -0.544408 1.349829 -0.000343 3 17 0 2.333453 -1.528210 1.805907 4 17 0 2.333519 -1.527807 -1.806005 5 17 0 -1.446742 2.252147 1.804929 6 17 0 -1.445566 2.250709 -1.806951 7 35 0 1.735893 1.653984 0.000025 8 35 0 -0.848453 -0.930483 0.000018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.794782 0.000000 3 Cl 2.210755 4.452834 0.000000 4 Cl 2.210758 4.452378 3.611912 0.000000 5 Cl 4.453040 2.210745 5.346117 6.451145 0.000000 6 Cl 4.452200 2.210770 6.450888 5.344031 3.611881 7 Br 2.300490 2.300496 3.707377 3.707114 3.707377 8 Br 2.300503 2.300493 3.707160 3.707218 3.707396 6 7 8 6 Cl 0.000000 7 Br 3.707145 0.000000 8 Br 3.706975 3.654903 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 1.397396 0.000026 0.000072 2 13 0 -1.397385 0.000034 0.000091 3 17 0 2.672908 -0.000822 1.805760 4 17 0 2.672155 0.000729 -1.806151 5 17 0 -2.673209 -0.000549 1.805545 6 17 0 -2.671876 0.000484 -1.806335 7 35 0 0.000015 1.827478 0.000877 8 35 0 -0.000008 -1.827424 -0.000364 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5139599 0.3238314 0.3097567 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 764.6925776477 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 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: "\\ic.ac.uk\homes\elm111\3rdyearinorganiccomp\Part 2\Isomer 3\elm_isomer_3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707255 0.706958 -0.000001 -0.000004 Ang= 89.98 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=31230093. 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) = -2352.35778296 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 0.070090543 -0.070097089 -0.000004730 2 13 -0.070100631 0.070089593 -0.000046813 3 17 -0.013689602 0.013697257 -0.018685475 4 17 -0.013690942 0.013688379 0.018689534 5 17 0.013702104 -0.013700809 -0.018675258 6 17 0.013686425 -0.013678953 0.018697974 7 35 0.024082640 0.024085208 0.000013084 8 35 -0.024080536 -0.024083587 0.000011683 ------------------------------------------------------------------- Cartesian Forces: Max 0.070100631 RMS 0.032190482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031873696 RMS 0.017359051 Search for a local minimum. Step number 5 out of a maximum of 50 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 0.66310. Iteration 1 RMS(Cart)= 0.05814898 RMS(Int)= 0.04361558 Iteration 2 RMS(Cart)= 0.03895887 RMS(Int)= 0.00024243 Iteration 3 RMS(Cart)= 0.00006890 RMS(Int)= 0.00024062 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00024062 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17772 -0.02643 -0.01267 0.00000 -0.01267 4.16505 R2 4.17773 -0.02643 -0.01267 0.00000 -0.01267 4.16506 R3 4.34730 0.03187 0.32812 0.00000 0.32812 4.67542 R4 4.34732 0.03187 0.32810 0.00000 0.32810 4.67542 R5 4.17770 -0.02643 -0.01268 0.00000 -0.01268 4.16503 R6 4.17775 -0.02643 -0.01266 0.00000 -0.01266 4.16509 R7 4.34731 0.03187 0.32811 0.00000 0.32811 4.67542 R8 4.34730 0.03187 0.32813 0.00000 0.32813 4.67543 A1 1.91201 0.00959 -0.00070 0.00000 -0.00142 1.91060 A2 1.92888 0.00360 -0.01448 0.00000 -0.01466 1.91422 A3 1.92870 0.00361 -0.01448 0.00000 -0.01465 1.91405 A4 1.92867 0.00361 -0.01448 0.00000 -0.01465 1.91402 A5 1.92875 0.00361 -0.01448 0.00000 -0.01465 1.91409 A6 1.83595 -0.02514 0.06083 0.00000 0.06084 1.89679 A7 1.91199 0.00959 -0.00070 0.00000 -0.00141 1.91057 A8 1.92888 0.00361 -0.01449 0.00000 -0.01466 1.91422 A9 1.92890 0.00361 -0.01449 0.00000 -0.01466 1.91424 A10 1.92869 0.00361 -0.01447 0.00000 -0.01465 1.91404 A11 1.92856 0.00362 -0.01447 0.00000 -0.01464 1.91392 A12 1.83595 -0.02514 0.06083 0.00000 0.06084 1.89679 A13 1.30565 0.02514 -0.06083 0.00000 -0.06084 1.24481 A14 1.30564 0.02514 -0.06083 0.00000 -0.06084 1.24480 D1 -2.08213 0.00844 -0.01062 0.00000 -0.01032 -2.09245 D2 2.08175 -0.00844 0.01062 0.00000 0.01032 2.09208 D3 -0.00016 -0.00001 0.00000 0.00000 0.00000 -0.00015 D4 2.08224 -0.00845 0.01061 0.00000 0.01031 2.09256 D5 -2.08171 0.00844 -0.01062 0.00000 -0.01033 -2.09203 D6 0.00016 0.00001 0.00000 0.00000 0.00000 0.00015 D7 2.08236 -0.00845 0.01061 0.00000 0.01031 2.09268 D8 -2.08154 0.00843 -0.01063 0.00000 -0.01033 -2.09187 D9 0.00016 0.00001 0.00000 0.00000 0.00000 0.00015 D10 -2.08235 0.00845 -0.01061 0.00000 -0.01031 -2.09266 D11 2.08162 -0.00844 0.01062 0.00000 0.01032 2.09195 D12 -0.00016 -0.00001 0.00000 0.00000 0.00000 -0.00015 Item Value Threshold Converged? Maximum Force 0.031874 0.000450 NO RMS Force 0.017359 0.000300 NO Maximum Displacement 0.244185 0.001800 NO RMS Displacement 0.090618 0.001200 NO Predicted change in Energy=-1.473021D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.463671 -0.658148 0.000043 2 13 0 -0.576228 1.381647 -0.000355 3 17 0 2.363439 -1.558186 1.799538 4 17 0 2.363505 -1.557798 -1.799619 5 17 0 -1.476719 2.282121 1.798545 6 17 0 -1.475555 2.280708 -1.800583 7 35 0 1.865092 1.783196 0.000028 8 35 0 -0.977654 -1.059700 0.000019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.884779 0.000000 3 Cl 2.204050 4.530329 0.000000 4 Cl 2.204054 4.529869 3.599157 0.000000 5 Cl 4.530528 2.204037 5.430909 6.514528 0.000000 6 Cl 4.529698 2.204068 6.514280 5.428858 3.599128 7 Br 2.474126 2.474123 3.827717 3.827452 3.827700 8 Br 2.474128 2.474130 3.827487 3.827550 3.827732 6 7 8 6 Cl 0.000000 7 Br 3.827484 0.000000 8 Br 3.827323 4.020356 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 1.442394 0.000028 0.000277 2 13 0 -1.442385 0.000029 -0.000121 3 17 0 2.715049 -0.000196 1.799772 4 17 0 2.714822 0.000124 -1.799385 5 17 0 -2.715859 0.000050 1.798779 6 17 0 -2.714037 -0.000126 -1.800348 7 35 0 0.000003 2.010203 0.000263 8 35 0 0.000005 -2.010153 0.000253 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4633235 0.3166021 0.2837506 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 750.6924920670 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 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: "\\ic.ac.uk\homes\elm111\3rdyearinorganiccomp\Part 2\Isomer 3\elm_isomer_3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000169 0.000071 -0.000002 Ang= 0.02 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=31230093. 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) = -2352.36980103 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 0.045195621 -0.045200025 -0.000005121 2 13 -0.045203444 0.045193955 -0.000037695 3 17 -0.014499253 0.014506268 -0.018173234 4 17 -0.014500750 0.014498367 0.018177508 5 17 0.014510216 -0.014509034 -0.018161871 6 17 0.014496994 -0.014490421 0.018187217 7 35 -0.011722754 -0.011723356 0.000007180 8 35 0.011723370 0.011724246 0.000006016 ------------------------------------------------------------------- Cartesian Forces: Max 0.045203444 RMS 0.022102916 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028031176 RMS 0.014529465 Search for a local minimum. Step number 6 out of a maximum of 50 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 --- 0.21253 0.21253 0.21254 0.21254 0.25924 Eigenvalues --- 1.12021 1.28139 1.32998 RFO step: Lambda=-3.06593866D-02 EMin= 9.42702003D-02 Quartic linear search produced a step of -0.21836. Iteration 1 RMS(Cart)= 0.06774578 RMS(Int)= 0.00307316 Iteration 2 RMS(Cart)= 0.00263544 RMS(Int)= 0.00079447 Iteration 3 RMS(Cart)= 0.00000176 RMS(Int)= 0.00079446 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079446 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.16505 -0.02668 0.00277 -0.13221 -0.12944 4.03561 R2 4.16506 -0.02668 0.00277 -0.13221 -0.12944 4.03562 R3 4.67542 -0.00006 -0.07165 0.01673 -0.05492 4.62050 R4 4.67542 -0.00006 -0.07164 0.01673 -0.05491 4.62051 R5 4.16503 -0.02668 0.00277 -0.13221 -0.12944 4.03559 R6 4.16509 -0.02668 0.00277 -0.13221 -0.12944 4.03564 R7 4.67542 -0.00006 -0.07164 0.01673 -0.05492 4.62050 R8 4.67543 -0.00006 -0.07165 0.01673 -0.05492 4.62051 A1 1.91060 0.01200 0.00031 0.05908 0.05831 1.96891 A2 1.91422 0.00394 0.00320 0.01040 0.01217 1.92640 A3 1.91405 0.00395 0.00320 0.01044 0.01222 1.92627 A4 1.91402 0.00395 0.00320 0.01045 0.01223 1.92625 A5 1.91409 0.00395 0.00320 0.01044 0.01222 1.92631 A6 1.89679 -0.02803 -0.01328 -0.10184 -0.11588 1.78091 A7 1.91057 0.01200 0.00031 0.05909 0.05832 1.96889 A8 1.91422 0.00395 0.00320 0.01042 0.01219 1.92641 A9 1.91424 0.00395 0.00320 0.01042 0.01220 1.92643 A10 1.91404 0.00395 0.00320 0.01043 0.01221 1.92625 A11 1.91392 0.00396 0.00320 0.01046 0.01224 1.92615 A12 1.89679 -0.02803 -0.01328 -0.10184 -0.11587 1.78091 A13 1.24481 0.02803 0.01328 0.10184 0.11588 1.36068 A14 1.24480 0.02803 0.01328 0.10184 0.11587 1.36068 D1 -2.09245 0.00984 0.00225 0.04285 0.04482 -2.04763 D2 2.09208 -0.00984 -0.00225 -0.04285 -0.04481 2.04726 D3 -0.00015 -0.00001 0.00000 -0.00003 -0.00003 -0.00018 D4 2.09256 -0.00984 -0.00225 -0.04287 -0.04483 2.04773 D5 -2.09203 0.00984 0.00225 0.04285 0.04482 -2.04722 D6 0.00015 0.00001 0.00000 0.00003 0.00003 0.00018 D7 2.09268 -0.00984 -0.00225 -0.04288 -0.04485 2.04783 D8 -2.09187 0.00983 0.00226 0.04282 0.04479 -2.04708 D9 0.00015 0.00001 0.00000 0.00003 0.00003 0.00018 D10 -2.09266 0.00985 0.00225 0.04288 0.04485 -2.04782 D11 2.09195 -0.00984 -0.00225 -0.04283 -0.04480 2.04714 D12 -0.00015 -0.00001 0.00000 -0.00003 -0.00003 -0.00018 Item Value Threshold Converged? Maximum Force 0.028031 0.000450 NO RMS Force 0.014529 0.000300 NO Maximum Displacement 0.146318 0.001800 NO RMS Displacement 0.068058 0.001200 NO Predicted change in Energy=-1.785726D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.531332 -0.725822 0.000029 2 13 0 -0.643908 1.449307 -0.000416 3 17 0 2.366829 -1.561518 1.778833 4 17 0 2.366915 -1.561231 -1.778873 5 17 0 -1.480075 2.285461 1.777844 6 17 0 -1.478961 2.284163 -1.779843 7 35 0 1.787667 1.705768 0.000030 8 35 0 -0.900248 -0.982287 0.000013 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.076175 0.000000 3 Cl 2.135553 4.614686 0.000000 4 Cl 2.135556 4.614250 3.557706 0.000000 5 Cl 4.614870 2.135541 5.440397 6.499739 0.000000 6 Cl 4.614089 2.135570 6.499502 5.438549 3.557687 7 Br 2.445064 2.445063 3.764934 3.764745 3.764945 8 Br 2.445068 2.445068 3.764771 3.764833 3.764978 6 7 8 6 Cl 0.000000 7 Br 3.764750 0.000000 8 Br 3.764636 3.801385 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 1.538091 0.000017 0.000262 2 13 0 -1.538084 0.000020 -0.000183 3 17 0 2.719803 -0.000156 1.779065 4 17 0 2.719661 0.000108 -1.778640 5 17 0 -2.720594 0.000043 1.778077 6 17 0 -2.718888 -0.000087 -1.779610 7 35 0 0.000005 1.900708 0.000263 8 35 0 0.000001 -1.900677 0.000246 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4989852 0.3148930 0.2917016 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 758.1707219909 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 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: "\\ic.ac.uk\homes\elm111\3rdyearinorganiccomp\Part 2\Isomer 3\elm_isomer_3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 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=31230093. 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) = -2352.39411590 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 0.026540728 -0.026543588 -0.000002682 2 13 -0.026545752 0.026540019 -0.000025945 3 17 -0.006902296 0.006906206 -0.006079585 4 17 -0.006903627 0.006902258 0.006081922 5 17 0.006907617 -0.006907027 -0.006073140 6 17 0.006902492 -0.006898880 0.006087691 7 35 -0.003535240 -0.003535248 0.000006385 8 35 0.003536078 0.003536260 0.000005354 ------------------------------------------------------------------- Cartesian Forces: Max 0.026545752 RMS 0.011897516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016942703 RMS 0.008004354 Search for a local minimum. Step number 7 out of a maximum of 50 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 1.1882D+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 0.11026 0.11574 0.15405 0.17088 Eigenvalues --- 0.17088 0.17088 0.18892 0.19574 0.19977 Eigenvalues --- 0.20424 0.20424 0.20425 0.20425 0.24026 Eigenvalues --- 1.15705 1.26755 1.32998 RFO step: Lambda=-3.85108137D-03 EMin= 8.86836086D-02 Quartic linear search produced a step of 0.85720. Iteration 1 RMS(Cart)= 0.07210989 RMS(Int)= 0.00421377 Iteration 2 RMS(Cart)= 0.00342190 RMS(Int)= 0.00201668 Iteration 3 RMS(Cart)= 0.00000282 RMS(Int)= 0.00201668 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00201668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.03561 -0.01047 -0.11096 0.01446 -0.09650 3.93911 R2 4.03562 -0.01047 -0.11096 0.01446 -0.09650 3.93912 R3 4.62050 0.00372 -0.04708 0.06090 0.01382 4.63432 R4 4.62051 0.00372 -0.04707 0.06090 0.01382 4.63433 R5 4.03559 -0.01047 -0.11095 0.01447 -0.09649 3.93910 R6 4.03564 -0.01047 -0.11096 0.01445 -0.09651 3.93913 R7 4.62050 0.00372 -0.04707 0.06090 0.01382 4.63432 R8 4.62051 0.00372 -0.04708 0.06090 0.01382 4.63433 A1 1.96891 0.00890 0.04998 0.03891 0.08654 2.05544 A2 1.92640 0.00139 0.01044 -0.00485 0.00203 1.92843 A3 1.92627 0.00140 0.01047 -0.00482 0.00209 1.92836 A4 1.92625 0.00140 0.01048 -0.00481 0.00212 1.92836 A5 1.92631 0.00140 0.01047 -0.00482 0.00210 1.92841 A6 1.78091 -0.01694 -0.09933 -0.02637 -0.12757 1.65335 A7 1.96889 0.00890 0.04999 0.03891 0.08655 2.05544 A8 1.92641 0.00140 0.01045 -0.00485 0.00204 1.92845 A9 1.92643 0.00140 0.01045 -0.00485 0.00204 1.92848 A10 1.92625 0.00140 0.01046 -0.00481 0.00210 1.92834 A11 1.92615 0.00141 0.01049 -0.00479 0.00214 1.92830 A12 1.78091 -0.01694 -0.09933 -0.02638 -0.12757 1.65335 A13 1.36068 0.01694 0.09933 0.02637 0.12757 1.48825 A14 1.36068 0.01694 0.09933 0.02637 0.12757 1.48825 D1 -2.04763 0.00673 0.03842 0.02155 0.05873 -1.98890 D2 2.04726 -0.00673 -0.03841 -0.02156 -0.05875 1.98851 D3 -0.00018 0.00000 -0.00002 -0.00002 -0.00004 -0.00022 D4 2.04773 -0.00673 -0.03843 -0.02156 -0.05877 1.98895 D5 -2.04722 0.00673 0.03842 0.02156 0.05875 -1.98847 D6 0.00018 0.00000 0.00002 0.00002 0.00004 0.00022 D7 2.04783 -0.00673 -0.03844 -0.02158 -0.05880 1.98903 D8 -2.04708 0.00673 0.03839 0.02153 0.05870 -1.98838 D9 0.00018 0.00000 0.00002 0.00002 0.00004 0.00022 D10 -2.04782 0.00674 0.03844 0.02158 0.05880 -1.98901 D11 2.04714 -0.00673 -0.03841 -0.02154 -0.05873 1.98842 D12 -0.00018 0.00000 -0.00002 -0.00002 -0.00004 -0.00022 Item Value Threshold Converged? Maximum Force 0.016943 0.000450 NO RMS Force 0.008004 0.000300 NO Maximum Displacement 0.164353 0.001800 NO RMS Displacement 0.072746 0.001200 NO Predicted change in Energy=-9.838855D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.618280 -0.812786 0.000017 2 13 0 -0.730880 1.536253 -0.000506 3 17 0 2.379932 -1.574541 1.784594 4 17 0 2.380048 -1.574400 -1.784570 5 17 0 -1.493133 2.298491 1.783600 6 17 0 -1.492090 2.297361 -1.785556 7 35 0 1.719407 1.637507 0.000033 8 35 0 -0.832012 -0.914044 0.000005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.322129 0.000000 3 Cl 2.084489 4.747712 0.000000 4 Cl 2.084490 4.747307 3.569164 0.000000 5 Cl 4.747853 2.084483 5.477318 6.537022 0.000000 6 Cl 4.747177 2.084498 6.536830 5.475764 3.569156 7 Br 2.452379 2.452378 3.733390 3.733310 3.733420 8 Br 2.452384 2.452383 3.733309 3.733378 3.733453 6 7 8 6 Cl 0.000000 7 Br 3.733289 0.000000 8 Br 3.733236 3.608344 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 1.661066 0.000005 -0.000013 2 13 0 -1.661063 0.000008 -0.000014 3 17 0 2.738558 -0.000394 1.784394 4 17 0 2.737980 0.000381 -1.784769 5 17 0 -2.738761 -0.000270 1.784261 6 17 0 -2.737784 0.000261 -1.784895 7 35 0 0.000003 1.804175 0.000564 8 35 0 -0.000001 -1.804169 -0.000064 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5268596 0.3075654 0.2952913 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 758.8765260092 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 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: "\\ic.ac.uk\homes\elm111\3rdyearinorganiccomp\Part 2\Isomer 3\elm_isomer_3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000084 -0.000079 0.000000 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=31230093. 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) = -2352.40445960 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 0.005841889 -0.005843087 0.000000321 2 13 -0.005843775 0.005841939 -0.000009718 3 17 0.000305849 -0.000304660 0.004823671 4 17 0.000305009 -0.000305500 -0.004823143 5 17 -0.000305594 0.000305391 0.004824821 6 17 -0.000304145 0.000305154 -0.004822064 7 35 0.001984991 0.001985206 0.000003437 8 35 -0.001984225 -0.001984442 0.000002674 ------------------------------------------------------------------- Cartesian Forces: Max 0.005843775 RMS 0.003202281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004827907 RMS 0.003054171 Search for a local minimum. Step number 8 out of a maximum of 50 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 1.1453D+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 0.21816 0.23780 Eigenvalues --- 1.19544 1.25096 1.32998 RFO step: Lambda=-1.82776448D-03 EMin= 8.80632674D-02 Quartic linear search produced a step of 0.18310. Iteration 1 RMS(Cart)= 0.03233555 RMS(Int)= 0.00065613 Iteration 2 RMS(Cart)= 0.00048608 RMS(Int)= 0.00045795 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00045795 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.93911 0.00435 -0.01767 0.02580 0.00814 3.94725 R2 3.93912 0.00435 -0.01767 0.02580 0.00813 3.94725 R3 4.63432 0.00412 0.00253 0.03436 0.03689 4.67121 R4 4.63433 0.00412 0.00253 0.03436 0.03689 4.67122 R5 3.93910 0.00435 -0.01767 0.02581 0.00814 3.94724 R6 3.93913 0.00435 -0.01767 0.02580 0.00813 3.94726 R7 4.63432 0.00412 0.00253 0.03436 0.03689 4.67121 R8 4.63433 0.00412 0.00253 0.03436 0.03689 4.67122 A1 2.05544 0.00393 0.01584 0.02377 0.03925 2.09470 A2 1.92843 -0.00024 0.00037 -0.00355 -0.00396 1.92447 A3 1.92836 -0.00024 0.00038 -0.00353 -0.00393 1.92443 A4 1.92836 -0.00023 0.00039 -0.00353 -0.00392 1.92444 A5 1.92841 -0.00024 0.00038 -0.00354 -0.00393 1.92448 A6 1.65335 -0.00483 -0.02336 -0.01883 -0.04262 1.61072 A7 2.05544 0.00393 0.01585 0.02377 0.03926 2.09470 A8 1.92845 -0.00024 0.00037 -0.00355 -0.00396 1.92449 A9 1.92848 -0.00024 0.00037 -0.00355 -0.00396 1.92451 A10 1.92834 -0.00023 0.00038 -0.00352 -0.00392 1.92442 A11 1.92830 -0.00023 0.00039 -0.00351 -0.00390 1.92440 A12 1.65335 -0.00483 -0.02336 -0.01883 -0.04262 1.61072 A13 1.48825 0.00483 0.02336 0.01883 0.04262 1.53087 A14 1.48825 0.00483 0.02336 0.01883 0.04262 1.53087 D1 -1.98890 0.00247 0.01075 0.01317 0.02353 -1.96537 D2 1.98851 -0.00247 -0.01076 -0.01318 -0.02355 1.96496 D3 -0.00022 0.00000 -0.00001 -0.00001 -0.00001 -0.00023 D4 1.98895 -0.00247 -0.01076 -0.01318 -0.02355 1.96540 D5 -1.98847 0.00247 0.01076 0.01318 0.02354 -1.96493 D6 0.00022 0.00000 0.00001 0.00001 0.00001 0.00023 D7 1.98903 -0.00247 -0.01077 -0.01320 -0.02357 1.96546 D8 -1.98838 0.00247 0.01075 0.01316 0.02351 -1.96487 D9 0.00022 0.00000 0.00001 0.00001 0.00001 0.00023 D10 -1.98901 0.00247 0.01077 0.01320 0.02357 -1.96545 D11 1.98842 -0.00247 -0.01075 -0.01317 -0.02353 1.96489 D12 -0.00022 0.00000 -0.00001 -0.00001 -0.00001 -0.00023 Item Value Threshold Converged? Maximum Force 0.004828 0.000450 NO RMS Force 0.003054 0.000300 NO Maximum Displacement 0.068951 0.001800 NO RMS Displacement 0.032482 0.001200 NO Predicted change in Energy=-1.204735D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.654758 -0.849270 0.000019 2 13 0 -0.767368 1.572731 -0.000549 3 17 0 2.393023 -1.587593 1.809138 4 17 0 2.393145 -1.587520 -1.809078 5 17 0 -1.506203 2.311541 1.808132 6 17 0 -1.505190 2.310496 -1.810080 7 35 0 1.704036 1.622138 0.000035 8 35 0 -0.816651 -0.898681 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.425315 0.000000 3 Cl 2.088795 4.821896 0.000000 4 Cl 2.088794 4.821494 3.618216 0.000000 5 Cl 4.822000 2.088790 5.514274 6.594832 0.000000 6 Cl 4.821396 2.088799 6.594687 5.512853 3.618212 7 Br 2.471899 2.471898 3.748324 3.748288 3.748351 8 Br 2.471903 2.471903 3.748278 3.748340 3.748380 6 7 8 6 Cl 0.000000 7 Br 3.748265 0.000000 8 Br 3.748238 3.564883 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 1.712659 0.000032 0.000000 2 13 0 -1.712657 0.000037 0.000002 3 17 0 2.757061 -1.808852 0.015150 4 17 0 2.756501 1.809237 -0.015152 5 17 0 -2.757213 -1.808752 0.015231 6 17 0 -2.756352 1.809332 -0.015233 7 35 0 0.000001 0.014731 1.782379 8 35 0 0.000000 -0.015226 -1.782378 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5268446 0.3009803 0.2933511 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 753.0687220323 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 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: "\\ic.ac.uk\homes\elm111\3rdyearinorganiccomp\Part 2\Isomer 3\elm_isomer_3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.710133 -0.704067 -0.000003 -0.000003 Ang= -89.51 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=31230093. 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) = -2352.40602059 A.U. after 10 cycles NFock= 10 Conv=0.30D-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 0.001978752 -0.001979237 0.000001380 2 13 -0.001979564 0.001978775 -0.000004778 3 17 0.000185601 -0.000183054 0.002207751 4 17 0.000182942 -0.000185472 -0.002207888 5 17 -0.000183308 0.000184844 0.002208531 6 17 -0.000185052 0.000183580 -0.002207195 7 35 0.001703515 0.001703592 0.000000981 8 35 -0.001702885 -0.001703028 0.000001217 ------------------------------------------------------------------- Cartesian Forces: Max 0.002208531 RMS 0.001400018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002042587 RMS 0.001174484 Search for a local minimum. Step number 9 out of a maximum of 50 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= 1.9261D+00 4.3073D-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 0.19425 0.20253 0.20662 0.24312 Eigenvalues --- 1.20841 1.24572 1.32998 RFO step: Lambda=-1.11898739D-04 EMin= 6.52041072D-02 Quartic linear search produced a step of 0.51522. Iteration 1 RMS(Cart)= 0.01517011 RMS(Int)= 0.00018435 Iteration 2 RMS(Cart)= 0.00009960 RMS(Int)= 0.00015410 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00015410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94725 0.00204 0.00419 0.00386 0.00805 3.95530 R2 3.94725 0.00204 0.00419 0.00386 0.00805 3.95530 R3 4.67121 0.00202 0.01901 0.01166 0.03067 4.70188 R4 4.67122 0.00202 0.01900 0.01166 0.03066 4.70188 R5 3.94724 0.00204 0.00419 0.00386 0.00805 3.95529 R6 3.94726 0.00204 0.00419 0.00386 0.00805 3.95530 R7 4.67121 0.00202 0.01900 0.01166 0.03067 4.70188 R8 4.67122 0.00202 0.01901 0.01166 0.03067 4.70189 A1 2.09470 0.00165 0.02022 0.00177 0.02193 2.11663 A2 1.92447 -0.00039 -0.00204 -0.00210 -0.00439 1.92008 A3 1.92443 -0.00039 -0.00202 -0.00209 -0.00437 1.92006 A4 1.92444 -0.00039 -0.00202 -0.00210 -0.00437 1.92008 A5 1.92448 -0.00039 -0.00203 -0.00211 -0.00439 1.92009 A6 1.61072 -0.00072 -0.02196 0.00799 -0.01412 1.59660 A7 2.09470 0.00165 0.02023 0.00177 0.02193 2.11663 A8 1.92449 -0.00039 -0.00204 -0.00211 -0.00440 1.92009 A9 1.92451 -0.00039 -0.00204 -0.00211 -0.00440 1.92012 A10 1.92442 -0.00039 -0.00202 -0.00209 -0.00436 1.92006 A11 1.92440 -0.00039 -0.00201 -0.00210 -0.00436 1.92004 A12 1.61072 -0.00072 -0.02196 0.00799 -0.01412 1.59660 A13 1.53087 0.00072 0.02196 -0.00799 0.01412 1.54499 A14 1.53087 0.00072 0.02196 -0.00799 0.01412 1.54499 D1 -1.96537 0.00080 0.01212 -0.00064 0.01132 -1.95405 D2 1.96496 -0.00080 -0.01213 0.00063 -0.01135 1.95361 D3 -0.00023 0.00000 -0.00001 0.00000 0.00000 -0.00023 D4 1.96540 -0.00080 -0.01213 0.00063 -0.01134 1.95406 D5 -1.96493 0.00080 0.01213 -0.00064 0.01133 -1.95360 D6 0.00023 0.00000 0.00001 0.00000 0.00000 0.00023 D7 1.96546 -0.00080 -0.01214 0.00063 -0.01136 1.95411 D8 -1.96487 0.00080 0.01211 -0.00064 0.01131 -1.95355 D9 0.00023 0.00000 0.00001 0.00000 0.00000 0.00023 D10 -1.96545 0.00080 0.01214 -0.00063 0.01136 -1.95409 D11 1.96489 -0.00080 -0.01212 0.00065 -0.01132 1.95357 D12 -0.00023 0.00000 -0.00001 0.00000 0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.002043 0.000450 NO RMS Force 0.001174 0.000300 NO Maximum Displacement 0.031896 0.001800 NO RMS Displacement 0.015176 0.001200 NO Predicted change in Energy=-2.482197D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.671634 -0.866148 0.000025 2 13 0 -0.784247 1.589606 -0.000577 3 17 0 2.397312 -1.591852 1.824202 4 17 0 2.397425 -1.591827 -1.824116 5 17 0 -1.510471 2.315795 1.823187 6 17 0 -1.509487 2.314811 -1.825130 7 35 0 1.703671 1.621773 0.000040 8 35 0 -0.816288 -0.898318 -0.000014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.473050 0.000000 3 Cl 2.093055 4.855287 0.000000 4 Cl 2.093054 4.854879 3.648318 0.000000 5 Cl 4.855354 2.093051 5.526343 6.621478 0.000000 6 Cl 4.854814 2.093057 6.621383 5.525014 3.648317 7 Br 2.488127 2.488125 3.759800 3.759796 3.759818 8 Br 2.488130 2.488131 3.759784 3.759821 3.759849 6 7 8 6 Cl 0.000000 7 Br 3.759778 0.000000 8 Br 3.759756 3.563853 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 1.736526 0.000043 0.000000 2 13 0 -1.736525 0.000048 0.000001 3 17 0 2.763122 -1.823957 -0.000198 4 17 0 2.762556 1.824360 0.000204 5 17 0 -2.763222 -1.823892 -0.000150 6 17 0 -2.762457 1.824424 0.000155 7 35 0 0.000000 -0.000420 1.781924 8 35 0 0.000000 -0.000068 -1.781929 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5228333 0.2980043 0.2918553 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 749.6640658251 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 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: "\\ic.ac.uk\homes\elm111\3rdyearinorganiccomp\Part 2\Isomer 3\elm_isomer_3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004249 0.000000 -0.000004 Ang= -0.49 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=31230093. 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) = -2352.40629392 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 0.000126989 -0.000127259 0.000001586 2 13 -0.000127424 0.000126986 -0.000002078 3 17 -0.000105152 0.000105333 0.000263107 4 17 -0.000105598 0.000105257 -0.000263412 5 17 0.000105452 -0.000105920 0.000263823 6 17 0.000105207 -0.000104846 -0.000262717 7 35 0.000364628 0.000364559 -0.000000208 8 35 -0.000364101 -0.000364108 -0.000000100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000364628 RMS 0.000200178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000500377 RMS 0.000253650 Search for a local minimum. Step number 10 out of a maximum of 50 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= 8.34D-02 DXNew= 1.9261D+00 2.5030D-01 Trust test= 1.10D+00 RLast= 8.34D-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 --- 0.05884 0.10205 0.11574 0.16798 0.17088 Eigenvalues --- 0.17088 0.17088 0.18140 0.18963 0.18963 Eigenvalues --- 0.18963 0.18963 0.20387 0.20742 0.24830 Eigenvalues --- 1.21363 1.24453 1.32998 RFO step: Lambda=-9.79373299D-06 EMin= 5.88414170D-02 Quartic linear search produced a step of 0.08226. Iteration 1 RMS(Cart)= 0.00269628 RMS(Int)= 0.00000376 Iteration 2 RMS(Cart)= 0.00000354 RMS(Int)= 0.00000324 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95530 0.00016 0.00066 0.00030 0.00096 3.95626 R2 3.95530 0.00016 0.00066 0.00030 0.00097 3.95626 R3 4.70188 0.00014 0.00252 0.00100 0.00352 4.70540 R4 4.70188 0.00014 0.00252 0.00100 0.00352 4.70540 R5 3.95529 0.00016 0.00066 0.00030 0.00097 3.95626 R6 3.95530 0.00016 0.00066 0.00030 0.00096 3.95627 R7 4.70188 0.00014 0.00252 0.00100 0.00352 4.70540 R8 4.70189 0.00014 0.00252 0.00100 0.00352 4.70541 A1 2.11663 0.00050 0.00180 0.00135 0.00316 2.11978 A2 1.92008 -0.00025 -0.00036 -0.00100 -0.00136 1.91872 A3 1.92006 -0.00025 -0.00036 -0.00099 -0.00136 1.91870 A4 1.92008 -0.00025 -0.00036 -0.00100 -0.00136 1.91871 A5 1.92009 -0.00025 -0.00036 -0.00100 -0.00137 1.91873 A6 1.59660 0.00047 -0.00116 0.00299 0.00183 1.59843 A7 2.11663 0.00050 0.00180 0.00135 0.00316 2.11978 A8 1.92009 -0.00025 -0.00036 -0.00100 -0.00137 1.91873 A9 1.92012 -0.00025 -0.00036 -0.00100 -0.00137 1.91874 A10 1.92006 -0.00025 -0.00036 -0.00099 -0.00136 1.91870 A11 1.92004 -0.00025 -0.00036 -0.00099 -0.00135 1.91869 A12 1.59660 0.00047 -0.00116 0.00299 0.00183 1.59843 A13 1.54499 -0.00047 0.00116 -0.00299 -0.00183 1.54317 A14 1.54499 -0.00047 0.00116 -0.00299 -0.00183 1.54316 D1 -1.95405 0.00012 0.00093 0.00004 0.00097 -1.95308 D2 1.95361 -0.00012 -0.00093 -0.00005 -0.00098 1.95264 D3 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D4 1.95406 -0.00012 -0.00093 -0.00004 -0.00097 1.95309 D5 -1.95360 0.00012 0.00093 0.00004 0.00097 -1.95263 D6 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D7 1.95411 -0.00013 -0.00093 -0.00005 -0.00098 1.95312 D8 -1.95355 0.00012 0.00093 0.00004 0.00096 -1.95259 D9 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D10 -1.95409 0.00012 0.00093 0.00005 0.00098 -1.95311 D11 1.95357 -0.00012 -0.00093 -0.00004 -0.00097 1.95261 D12 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000500 0.000450 NO RMS Force 0.000254 0.000300 YES Maximum Displacement 0.003978 0.001800 NO RMS Displacement 0.002698 0.001200 NO Predicted change in Energy=-6.396520D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.671402 -0.865915 0.000028 2 13 0 -0.784014 1.589374 -0.000584 3 17 0 2.395222 -1.589755 1.826269 4 17 0 2.395329 -1.589740 -1.826175 5 17 0 -1.508375 2.313689 1.825251 6 17 0 -1.507398 2.312730 -1.827192 7 35 0 1.705736 1.623839 0.000036 8 35 0 -0.818352 -0.900382 -0.000017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.472393 0.000000 3 Cl 2.093565 4.853019 0.000000 4 Cl 2.093565 4.852605 3.652444 0.000000 5 Cl 4.853071 2.093563 5.520412 6.618805 0.000000 6 Cl 4.852554 2.093567 6.618731 5.519108 3.652443 7 Br 2.489990 2.489988 3.760013 3.760010 3.760028 8 Br 2.489992 2.489993 3.760002 3.760029 3.760052 6 7 8 6 Cl 0.000000 7 Br 3.759995 0.000000 8 Br 3.759979 3.569693 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 1.736197 0.000044 0.000000 2 13 0 -1.736196 0.000048 0.000001 3 17 0 2.760167 -1.826017 -0.000178 4 17 0 2.759593 1.826427 0.000183 5 17 0 -2.760245 -1.825966 -0.000142 6 17 0 -2.759515 1.826477 0.000145 7 35 0 0.000000 -0.000402 1.784845 8 35 0 0.000000 -0.000080 -1.784849 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5213784 0.2982319 0.2919740 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 749.5653246477 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 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: "\\ic.ac.uk\homes\elm111\3rdyearinorganiccomp\Part 2\Isomer 3\elm_isomer_3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 0.000000 -0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31230093. 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) = -2352.40630272 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 0.000024320 -0.000024643 0.000001387 2 13 -0.000024786 0.000024307 -0.000001423 3 17 -0.000121183 0.000121332 0.000044473 4 17 -0.000121513 0.000121280 -0.000044704 5 17 0.000121468 -0.000121821 0.000045049 6 17 0.000121192 -0.000120880 -0.000044143 7 35 0.000013565 0.000013465 -0.000000373 8 35 -0.000013062 -0.000013039 -0.000000266 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121821 RMS 0.000073270 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000330555 RMS 0.000150695 Search for a local minimum. Step number 11 out of a maximum of 50 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= -8.80D-06 DEPred=-6.40D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-02 DXNew= 1.9261D+00 3.1316D-02 Trust test= 1.38D+00 RLast= 1.04D-02 DXMaxT set to 1.15D+00 ITU= 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.05289 0.10564 0.11574 0.14100 0.16795 Eigenvalues --- 0.17088 0.17088 0.17088 0.18973 0.18973 Eigenvalues --- 0.18973 0.18973 0.20385 0.20741 0.22328 Eigenvalues --- 1.21354 1.24494 1.32998 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-2.11833655D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.57373 -0.57373 Iteration 1 RMS(Cart)= 0.00315092 RMS(Int)= 0.00000212 Iteration 2 RMS(Cart)= 0.00000247 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95626 -0.00005 0.00055 -0.00045 0.00011 3.95637 R2 3.95626 -0.00004 0.00055 -0.00045 0.00011 3.95637 R3 4.70540 -0.00010 0.00202 -0.00134 0.00068 4.70608 R4 4.70540 -0.00010 0.00202 -0.00134 0.00068 4.70608 R5 3.95626 -0.00004 0.00055 -0.00044 0.00011 3.95637 R6 3.95627 -0.00005 0.00055 -0.00045 0.00011 3.95638 R7 4.70540 -0.00010 0.00202 -0.00134 0.00068 4.70607 R8 4.70541 -0.00010 0.00202 -0.00134 0.00068 4.70608 A1 2.11978 0.00033 0.00181 0.00159 0.00340 2.12319 A2 1.91872 -0.00015 -0.00078 -0.00062 -0.00140 1.91731 A3 1.91870 -0.00015 -0.00078 -0.00062 -0.00140 1.91731 A4 1.91871 -0.00015 -0.00078 -0.00062 -0.00140 1.91731 A5 1.91873 -0.00015 -0.00078 -0.00063 -0.00141 1.91732 A6 1.59843 0.00025 0.00105 0.00058 0.00162 1.60005 A7 2.11978 0.00033 0.00181 0.00159 0.00340 2.12319 A8 1.91873 -0.00015 -0.00078 -0.00062 -0.00141 1.91732 A9 1.91874 -0.00015 -0.00079 -0.00063 -0.00141 1.91733 A10 1.91870 -0.00015 -0.00078 -0.00062 -0.00140 1.91730 A11 1.91869 -0.00015 -0.00078 -0.00062 -0.00139 1.91729 A12 1.59843 0.00025 0.00105 0.00058 0.00162 1.60005 A13 1.54317 -0.00025 -0.00105 -0.00058 -0.00162 1.54154 A14 1.54316 -0.00025 -0.00105 -0.00058 -0.00162 1.54154 D1 -1.95308 0.00009 0.00056 0.00055 0.00110 -1.95197 D2 1.95264 -0.00009 -0.00056 -0.00055 -0.00111 1.95153 D3 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D4 1.95309 -0.00009 -0.00056 -0.00055 -0.00111 1.95198 D5 -1.95263 0.00009 0.00056 0.00055 0.00111 -1.95152 D6 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D7 1.95312 -0.00009 -0.00056 -0.00056 -0.00112 1.95200 D8 -1.95259 0.00009 0.00055 0.00054 0.00109 -1.95150 D9 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D10 -1.95311 0.00009 0.00056 0.00055 0.00112 -1.95199 D11 1.95261 -0.00009 -0.00055 -0.00054 -0.00110 1.95151 D12 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000331 0.000450 YES RMS Force 0.000151 0.000300 YES Maximum Displacement 0.005754 0.001800 NO RMS Displacement 0.003152 0.001200 NO Predicted change in Energy=-3.058008D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.670553 -0.865065 0.000033 2 13 0 -0.783165 1.588526 -0.000592 3 17 0 2.392197 -1.586720 1.828064 4 17 0 2.392298 -1.586720 -1.827959 5 17 0 -1.505342 2.310645 1.827043 6 17 0 -1.504376 2.309718 -1.828979 7 35 0 1.706915 1.625018 0.000029 8 35 0 -0.819531 -0.901561 -0.000023 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.469991 0.000000 3 Cl 2.093622 4.848618 0.000000 4 Cl 2.093622 4.848197 3.656022 0.000000 5 Cl 4.848650 2.093620 5.511829 6.613628 0.000000 6 Cl 4.848166 2.093624 6.613583 5.510563 3.656022 7 Br 2.490349 2.490347 3.758535 3.758530 3.758544 8 Br 2.490351 2.490352 3.758529 3.758542 3.758560 6 7 8 6 Cl 0.000000 7 Br 3.758520 0.000000 8 Br 3.758511 3.573028 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 1.734996 0.000046 0.000000 2 13 0 -1.734996 0.000048 0.000001 3 17 0 2.755891 -1.827802 -0.000110 4 17 0 2.755305 1.828220 0.000114 5 17 0 -2.755939 -1.827770 -0.000089 6 17 0 -2.755257 1.828251 0.000091 7 35 0 -0.000001 -0.000336 1.786512 8 35 0 0.000000 -0.000136 -1.786516 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5203828 0.2986926 0.2924113 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 749.7396328498 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 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: "\\ic.ac.uk\homes\elm111\3rdyearinorganiccomp\Part 2\Isomer 3\elm_isomer_3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000017 0.000000 -0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31230093. 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) = -2352.40630674 A.U. after 7 cycles NFock= 7 Conv=0.37D-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 -0.000040664 0.000040322 0.000001094 2 13 0.000040202 -0.000040686 -0.000000616 3 17 -0.000066407 0.000066511 -0.000031983 4 17 -0.000066565 0.000066436 0.000031841 5 17 0.000066612 -0.000066811 -0.000031631 6 17 0.000066355 -0.000066160 0.000032183 7 35 -0.000105741 -0.000105852 -0.000000480 8 35 0.000106208 0.000106240 -0.000000408 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106240 RMS 0.000061556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139426 RMS 0.000075221 Search for a local minimum. Step number 12 out of a maximum of 50 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= -4.02D-06 DEPred=-3.06D-06 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 7.82D-03 DXNew= 1.9261D+00 2.3464D-02 Trust test= 1.31D+00 RLast= 7.82D-03 DXMaxT set to 1.15D+00 ITU= 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.05410 0.08569 0.11574 0.13152 0.16794 Eigenvalues --- 0.17088 0.17088 0.17088 0.18980 0.18980 Eigenvalues --- 0.18980 0.18981 0.20179 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=-5.98852141D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.26181 -1.97469 0.71289 Iteration 1 RMS(Cart)= 0.00234855 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000063 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95637 -0.00007 -0.00055 0.00020 -0.00035 3.95602 R2 3.95637 -0.00007 -0.00055 0.00020 -0.00035 3.95602 R3 4.70608 -0.00014 -0.00165 -0.00025 -0.00191 4.70417 R4 4.70608 -0.00014 -0.00165 -0.00025 -0.00191 4.70417 R5 3.95637 -0.00007 -0.00055 0.00020 -0.00035 3.95602 R6 3.95638 -0.00007 -0.00055 0.00020 -0.00035 3.95602 R7 4.70607 -0.00014 -0.00165 -0.00025 -0.00191 4.70417 R8 4.70608 -0.00014 -0.00165 -0.00025 -0.00191 4.70417 A1 2.12319 0.00013 0.00204 -0.00017 0.00187 2.12506 A2 1.91731 -0.00006 -0.00080 0.00002 -0.00078 1.91653 A3 1.91731 -0.00006 -0.00080 0.00002 -0.00078 1.91653 A4 1.91731 -0.00006 -0.00080 0.00002 -0.00078 1.91653 A5 1.91732 -0.00006 -0.00080 0.00002 -0.00079 1.91653 A6 1.60005 0.00008 0.00075 0.00021 0.00096 1.60101 A7 2.12319 0.00013 0.00204 -0.00017 0.00187 2.12506 A8 1.91732 -0.00006 -0.00080 0.00002 -0.00079 1.91654 A9 1.91733 -0.00006 -0.00081 0.00002 -0.00079 1.91654 A10 1.91730 -0.00006 -0.00080 0.00002 -0.00078 1.91652 A11 1.91729 -0.00006 -0.00079 0.00002 -0.00077 1.91652 A12 1.60005 0.00008 0.00075 0.00021 0.00096 1.60101 A13 1.54154 -0.00008 -0.00075 -0.00021 -0.00096 1.54058 A14 1.54154 -0.00008 -0.00075 -0.00021 -0.00096 1.54058 D1 -1.95197 0.00004 0.00070 -0.00010 0.00060 -1.95137 D2 1.95153 -0.00004 -0.00071 0.00011 -0.00060 1.95093 D3 -0.00023 0.00000 0.00000 0.00000 0.00001 -0.00022 D4 1.95198 -0.00004 -0.00071 0.00010 -0.00060 1.95138 D5 -1.95152 0.00004 0.00070 -0.00011 0.00059 -1.95093 D6 0.00023 0.00000 0.00000 0.00000 -0.00001 0.00022 D7 1.95200 -0.00004 -0.00072 0.00010 -0.00061 1.95139 D8 -1.95150 0.00004 0.00069 -0.00011 0.00058 -1.95092 D9 0.00023 0.00000 0.00000 0.00000 -0.00001 0.00022 D10 -1.95199 0.00004 0.00071 -0.00010 0.00061 -1.95138 D11 1.95151 -0.00004 -0.00070 0.00011 -0.00059 1.95092 D12 -0.00023 0.00000 0.00000 0.00000 0.00001 -0.00022 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.004520 0.001800 NO RMS Displacement 0.002349 0.001200 NO Predicted change in Energy=-8.025962D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.669451 -0.863963 0.000037 2 13 0 -0.782063 1.587424 -0.000600 3 17 0 2.389823 -1.584338 1.828862 4 17 0 2.389922 -1.584353 -1.828744 5 17 0 -1.502960 2.308252 1.827839 6 17 0 -1.502008 2.307360 -1.829767 7 35 0 1.706990 1.625093 0.000020 8 35 0 -0.819605 -0.901635 -0.000031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.466875 0.000000 3 Cl 2.093437 4.844364 0.000000 4 Cl 2.093437 4.843941 3.657606 0.000000 5 Cl 4.844378 2.093436 5.505090 6.608895 0.000000 6 Cl 4.843927 2.093438 6.608875 5.503867 3.657606 7 Br 2.489339 2.489338 3.756511 3.756503 3.756515 8 Br 2.489341 2.489342 3.756509 3.756508 3.756522 6 7 8 6 Cl 0.000000 7 Br 3.756498 0.000000 8 Br 3.756495 3.573239 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 0.000046 0.000001 2 13 0 -1.733437 0.000047 0.000001 3 17 0 2.752534 -1.828592 -0.000035 4 17 0 2.751944 1.829014 0.000038 5 17 0 -2.752556 -1.828578 -0.000027 6 17 0 -2.751922 1.829028 0.000028 7 35 0 -0.000001 -0.000260 1.786618 8 35 0 0.000000 -0.000197 -1.786621 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201340 0.2991301 0.2928892 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 750.0351093692 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 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: "\\ic.ac.uk\homes\elm111\3rdyearinorganiccomp\Part 2\Isomer 3\elm_isomer_3_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000019 0.000000 -0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31230093. 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 -0.000001869 0.000001535 0.000000708 2 13 0.000001427 -0.000001896 -0.000000063 3 17 0.000000280 -0.000000220 0.000001281 4 17 0.000000277 -0.000000318 -0.000001271 5 17 -0.000000175 0.000000110 0.000001420 6 17 -0.000000359 0.000000448 -0.000001132 7 35 -0.000003770 -0.000003871 -0.000000482 8 35 0.000004189 0.000004212 -0.000000460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004212 RMS 0.000001872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002988 RMS 0.000001484 Search for a local minimum. Step number 13 out of a maximum of 50 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= -1.24D-06 DEPred=-8.03D-07 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 5.79D-03 DXNew= 1.9261D+00 1.7360D-02 Trust test= 1.55D+00 RLast= 5.79D-03 DXMaxT set to 1.15D+00 ITU= 1 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.05542 0.07104 0.11574 0.12552 0.16793 Eigenvalues --- 0.17088 0.17088 0.17088 0.18985 0.18985 Eigenvalues --- 0.18985 0.18985 0.19064 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: 1.00614 -0.00879 -0.00111 0.00376 Iteration 1 RMS(Cart)= 0.00001510 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 3.95602 0.00000 -0.00001 0.00001 0.00001 3.95603 R2 3.95602 0.00000 -0.00001 0.00001 0.00001 3.95603 R3 4.70417 0.00000 -0.00003 0.00000 -0.00003 4.70414 R4 4.70417 0.00000 -0.00003 0.00000 -0.00003 4.70414 R5 3.95602 0.00000 -0.00001 0.00001 0.00001 3.95603 R6 3.95602 0.00000 -0.00001 0.00001 0.00001 3.95603 R7 4.70417 0.00000 -0.00003 0.00000 -0.00003 4.70414 R8 4.70417 0.00000 -0.00003 0.00000 -0.00003 4.70414 A1 2.12506 0.00000 -0.00001 0.00001 0.00000 2.12506 A2 1.91653 0.00000 0.00000 0.00000 0.00000 1.91654 A3 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A4 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A5 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A6 1.60101 0.00000 -0.00001 -0.00002 -0.00002 1.60099 A7 2.12506 0.00000 -0.00001 0.00001 0.00000 2.12506 A8 1.91654 0.00000 0.00000 0.00000 0.00000 1.91654 A9 1.91654 0.00000 0.00000 0.00000 0.00000 1.91654 A10 1.91652 0.00000 0.00000 0.00000 0.00000 1.91653 A11 1.91652 0.00000 0.00000 0.00000 0.00000 1.91652 A12 1.60101 0.00000 -0.00001 -0.00002 -0.00002 1.60099 A13 1.54058 0.00000 0.00001 0.00002 0.00002 1.54060 A14 1.54058 0.00000 0.00001 0.00002 0.00002 1.54060 D1 -1.95137 0.00000 0.00000 0.00001 0.00001 -1.95137 D2 1.95093 0.00000 0.00000 -0.00001 0.00000 1.95093 D3 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 D4 1.95138 0.00000 0.00000 -0.00001 -0.00001 1.95137 D5 -1.95093 0.00000 0.00000 0.00001 0.00000 -1.95092 D6 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D7 1.95139 0.00000 0.00000 -0.00001 -0.00001 1.95138 D8 -1.95092 0.00000 0.00000 0.00000 0.00000 -1.95092 D9 0.00022 0.00000 0.00000 0.00000 0.00000 0.00022 D10 -1.95138 0.00000 0.00000 0.00001 0.00001 -1.95138 D11 1.95092 0.00000 0.00000 0.00000 0.00000 1.95092 D12 -0.00022 0.00000 0.00000 0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000040 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-2.937156D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.0934 -DE/DX = 0.0 ! ! R2 R(1,4) 2.0934 -DE/DX = 0.0 ! ! R3 R(1,7) 2.4893 -DE/DX = 0.0 ! ! R4 R(1,8) 2.4893 -DE/DX = 0.0 ! ! R5 R(2,5) 2.0934 -DE/DX = 0.0 ! ! R6 R(2,6) 2.0934 -DE/DX = 0.0 ! ! R7 R(2,7) 2.4893 -DE/DX = 0.0 ! ! R8 R(2,8) 2.4893 -DE/DX = 0.0 ! ! A1 A(3,1,4) 121.7568 -DE/DX = 0.0 ! ! A2 A(3,1,7) 109.8092 -DE/DX = 0.0 ! ! A3 A(3,1,8) 109.8091 -DE/DX = 0.0 ! ! A4 A(4,1,7) 109.8088 -DE/DX = 0.0 ! ! A5 A(4,1,8) 109.809 -DE/DX = 0.0 ! ! A6 A(7,1,8) 91.7311 -DE/DX = 0.0 ! ! A7 A(5,2,6) 121.7568 -DE/DX = 0.0 ! ! A8 A(5,2,7) 109.8095 -DE/DX = 0.0 ! ! A9 A(5,2,8) 109.8096 -DE/DX = 0.0 ! ! A10 A(6,2,7) 109.8086 -DE/DX = 0.0 ! ! A11 A(6,2,8) 109.8084 -DE/DX = 0.0 ! ! A12 A(7,2,8) 91.7312 -DE/DX = 0.0 ! ! A13 A(1,7,2) 88.2689 -DE/DX = 0.0 ! ! A14 A(1,8,2) 88.2688 -DE/DX = 0.0 ! ! D1 D(3,1,7,2) -111.8055 -DE/DX = 0.0 ! ! D2 D(4,1,7,2) 111.7801 -DE/DX = 0.0 ! ! D3 D(8,1,7,2) -0.0127 -DE/DX = 0.0 ! ! D4 D(3,1,8,2) 111.8057 -DE/DX = 0.0 ! ! D5 D(4,1,8,2) -111.7799 -DE/DX = 0.0 ! ! D6 D(7,1,8,2) 0.0127 -DE/DX = 0.0 ! ! D7 D(5,2,7,1) 111.8062 -DE/DX = 0.0 ! ! D8 D(6,2,7,1) -111.7793 -DE/DX = 0.0 ! ! D9 D(8,2,7,1) 0.0127 -DE/DX = 0.0 ! ! D10 D(5,2,8,1) -111.8061 -DE/DX = 0.0 ! ! D11 D(6,2,8,1) 111.7796 -DE/DX = 0.0 ! ! D12 D(7,2,8,1) -0.0127 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.669451 -0.863963 0.000037 2 13 0 -0.782063 1.587424 -0.000600 3 17 0 2.389823 -1.584338 1.828862 4 17 0 2.389922 -1.584353 -1.828744 5 17 0 -1.502960 2.308252 1.827839 6 17 0 -1.502008 2.307360 -1.829767 7 35 0 1.706990 1.625093 0.000020 8 35 0 -0.819605 -0.901635 -0.000031 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.466875 0.000000 3 Cl 2.093437 4.844364 0.000000 4 Cl 2.093437 4.843941 3.657606 0.000000 5 Cl 4.844378 2.093436 5.505090 6.608895 0.000000 6 Cl 4.843927 2.093438 6.608875 5.503867 3.657606 7 Br 2.489339 2.489338 3.756511 3.756503 3.756515 8 Br 2.489341 2.489342 3.756509 3.756508 3.756522 6 7 8 6 Cl 0.000000 7 Br 3.756498 0.000000 8 Br 3.756495 3.573239 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 0.000046 0.000001 2 13 0 -1.733437 0.000047 0.000001 3 17 0 2.752534 -1.828592 -0.000035 4 17 0 2.751944 1.829014 0.000038 5 17 0 -2.752556 -1.828578 -0.000027 6 17 0 -2.751922 1.829028 0.000028 7 35 0 -0.000001 -0.000260 1.786618 8 35 0 0.000000 -0.000197 -1.786621 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201340 0.2991301 0.2928892 ********************************************************************** 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 0.412332 0.412329 -0.004219 -0.004220 2 Al -0.036929 11.303505 -0.004219 -0.004220 0.412332 0.412329 3 Cl 0.412332 -0.004219 16.828075 -0.017302 0.000047 -0.000001 4 Cl 0.412329 -0.004220 -0.017302 16.828080 -0.000001 0.000048 5 Cl -0.004219 0.412332 0.000047 -0.000001 16.828072 -0.017302 6 Cl -0.004220 0.412329 -0.000001 0.000048 -0.017302 16.828082 7 Br 0.213344 0.213344 -0.017819 -0.017820 -0.017818 -0.017820 8 Br 0.213344 0.213344 -0.017819 -0.017820 -0.017818 -0.017820 7 8 1 Al 0.213344 0.213344 2 Al 0.213344 0.213344 3 Cl -0.017819 -0.017819 4 Cl -0.017820 -0.017820 5 Cl -0.017818 -0.017818 6 Cl -0.017820 -0.017820 7 Br 6.815835 -0.047319 8 Br -0.047319 6.815837 Mulliken charges: 1 1 Al 0.490515 2 Al 0.490515 3 Cl -0.183294 4 Cl -0.183294 5 Cl -0.183293 6 Cl -0.183295 7 Br -0.123926 8 Br -0.123928 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.490515 2 Al 0.490515 3 Cl -0.183294 4 Cl -0.183294 5 Cl -0.183293 6 Cl -0.183295 7 Br -0.123926 8 Br -0.123928 Electronic spatial extent (au): = 3338.5072 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0005 Z= 0.0000 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.7040 YY= -114.1682 ZZ= -104.1858 XY= 0.0001 XZ= 0.0000 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3513 YY= -2.8156 ZZ= 7.1669 XY= 0.0001 XZ= 0.0000 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0190 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0029 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0052 YYZ= 0.0000 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2991.1832 YYYY= -1154.9761 ZZZZ= -708.5750 XXXY= 0.0005 XXXZ= -0.0001 YYYX= 0.0005 YYYZ= -0.0034 ZZZX= 0.0000 ZZZY= -0.0042 XXYY= -710.1743 XXZZ= -580.3114 YYZZ= -317.4716 XXYZ= -0.0022 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.500351093692D+02 E-N=-7.084745361157D+03 KE= 2.329846332904D+03 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RB3LYP|Gen|Al2Br2Cl4|ELM111|03-Mar -2014|0||# opt(maxcycle=50) b3lyp/gen geom=connectivity pseudo=read gf input||Isomer 3 opt||0,1|Al,1.6694512886,-0.8639630174,0.0000373106|Al ,-0.7820627504,1.5874238565,-0.000599533|Cl,2.3898227472,-1.5843380648 ,1.8288623866|Cl,2.3899218666,-1.5843527178,-1.8287437678|Cl,-1.502959 7186,2.308252452,1.8278388846|Cl,-1.5020082048,2.3073599179,-1.8297669 298|Br,1.7069898744,1.625093203,0.0000195775|Br,-0.8196047129,-0.90163 48992,-0.0000310587||Version=EM64W-G09RevD.01|State=1-A|HF=-2352.40630 8|RMSD=3.127e-009|RMSF=1.872e-006|Dipole=0.0000051,0.0000034,0.0001786 |Quadrupole=1.0464257,1.0468833,-2.093309,4.2817509,-0.0001187,0.00026 39|PG=C01 [X(Al2Br2Cl4)]||@ FORGIVE MY NONSENSE AS I ALSO FORGIVE THOSE WHO THINK THEY TALK SENSE -- ROBERT FROST Job cpu time: 0 days 0 hours 2 minutes 59.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 03 11:55:46 2014.