Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4988. 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 08-Feb-2015 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\mh4512\Desktop\3rdyearlab\Project Day 1\iso 4\HM_Al2Cl 4Br2_iso_opt_4.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/gen geom=connectivity pseudo=read gfinput integral=g rid=ultrafine ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=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=-5,75=-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; 1/7=10,14=-1,18=20,19=15,26=4/3(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=-5,75=-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; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- Al2Cl4Br2 optimisation ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. -1.09117 0. Al 0. 1.09117 0. Cl -1.8297 -2.38345 0. Cl 1.8297 2.38345 0. Br 0. 0. -1.09126 Br 0. 0. 1.09126 Cl 1.8297 -2.38345 0. Cl -1.8297 2.38345 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(1,5) 1.5432 estimate D2E/DX2 ! ! R3 R(1,6) 1.5432 estimate D2E/DX2 ! ! R4 R(1,7) 2.24 estimate D2E/DX2 ! ! R5 R(2,4) 2.24 estimate D2E/DX2 ! ! R6 R(2,5) 1.5432 estimate D2E/DX2 ! ! R7 R(2,6) 1.5432 estimate D2E/DX2 ! ! R8 R(2,8) 2.24 estimate D2E/DX2 ! ! A1 A(3,1,5) 114.0738 estimate D2E/DX2 ! ! A2 A(3,1,6) 114.0738 estimate D2E/DX2 ! ! A3 A(3,1,7) 109.5346 estimate D2E/DX2 ! ! A4 A(5,1,6) 90.0045 estimate D2E/DX2 ! ! A5 A(5,1,7) 114.0738 estimate D2E/DX2 ! ! A6 A(6,1,7) 114.0738 estimate D2E/DX2 ! ! A7 A(4,2,5) 114.0738 estimate D2E/DX2 ! ! A8 A(4,2,6) 114.0738 estimate D2E/DX2 ! ! A9 A(4,2,8) 109.5346 estimate D2E/DX2 ! ! A10 A(5,2,6) 90.0045 estimate D2E/DX2 ! ! A11 A(5,2,8) 114.0738 estimate D2E/DX2 ! ! A12 A(6,2,8) 114.0738 estimate D2E/DX2 ! ! A13 A(1,5,2) 89.9955 estimate D2E/DX2 ! ! A14 A(1,6,2) 89.9955 estimate D2E/DX2 ! ! D1 D(3,1,5,2) 116.5391 estimate D2E/DX2 ! ! D2 D(6,1,5,2) 0.0 estimate D2E/DX2 ! ! D3 D(7,1,5,2) -116.5391 estimate D2E/DX2 ! ! D4 D(3,1,6,2) -116.5391 estimate D2E/DX2 ! ! D5 D(5,1,6,2) 0.0 estimate D2E/DX2 ! ! D6 D(7,1,6,2) 116.5391 estimate D2E/DX2 ! ! D7 D(4,2,5,1) 116.5391 estimate D2E/DX2 ! ! D8 D(6,2,5,1) 0.0 estimate D2E/DX2 ! ! D9 D(8,2,5,1) -116.5391 estimate D2E/DX2 ! ! D10 D(4,2,6,1) -116.5391 estimate D2E/DX2 ! ! D11 D(5,2,6,1) 0.0 estimate D2E/DX2 ! ! D12 D(8,2,6,1) 116.5391 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 -1.091172 0.000000 2 13 0 0.000000 1.091172 0.000000 3 17 0 -1.829698 -2.383445 0.000000 4 17 0 1.829698 2.383445 0.000000 5 35 0 0.000000 0.000000 -1.091258 6 35 0 0.000000 0.000000 1.091258 7 17 0 1.829698 -2.383445 0.000000 8 17 0 -1.829698 2.383445 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.182344 0.000000 3 Cl 2.240037 3.926928 0.000000 4 Cl 3.926928 2.240037 6.009528 0.000000 5 Br 1.543211 1.543211 3.196788 3.196788 0.000000 6 Br 1.543211 1.543211 3.196788 3.196788 2.182517 7 Cl 2.240037 3.926928 3.659396 4.766891 3.196788 8 Cl 3.926928 2.240037 4.766891 3.659396 3.196788 6 7 8 6 Br 0.000000 7 Cl 3.196788 0.000000 8 Cl 3.196788 6.009528 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.091172 0.000000 0.000000 2 13 0 -1.091172 0.000000 0.000000 3 17 0 2.383445 1.829698 0.000000 4 17 0 -2.383445 -1.829698 0.000000 5 35 0 0.000000 0.000000 1.091258 6 35 0 0.000000 0.000000 -1.091258 7 17 0 2.383445 -1.829698 0.000000 8 17 0 -2.383445 1.829698 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7701212 0.4827771 0.3808055 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 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 6 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 7 17 No pseudopotential on this center. 8 17 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 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 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 6 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 861.8674872815 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 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= 1.30D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (B1G) (AG) (B3U) (B2U) (B3U) (AG) (B1G) (AG) (B3U) (B2U) (B2U) (B1G) (AG) (B3U) (B3U) (AG) (B2G) (B2U) (B1U) (B1G) (B3G) (AU) (AG) (B3U) (AG) (B1U) (B2G) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2U) (B1G) (B2U) (B3U) (AG) (B2G) (B3G) (AG) (B1G) (B3U) (B1U) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (B1G) (AG) (B3U) (B1U) (B2U) (AG) (B2G) (B3U) (B2U) (B1U) (B3U) (B1G) (AG) (B3U) (AU) (B2G) (B2U) (AG) (B2G) (B3G) (B1G) (AG) (B1U) (B3U) (B2U) (B3U) (AG) (B3G) (AU) (B1G) (B2U) (B2G) (B3G) (B1U) (B3U) (B1G) (AG) (B3U) (B2U) (B3U) (AG) (B2U) (B1G) (B2G) (B1U) (AU) (B2U) (B3G) (AG) (B1G) (B3U) (B2U) (B1G) (AU) (B1U) (B2G) (AG) (B3G) (B3U) (B3U) (AG) (B2G) (B2U) (B1U) (B1G) (B3U) (AG) (B1U) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=33987120. 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) = -2350.38198467 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0062 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B1G) (AG) (B3U) (B2U) (B3U) (AG) (B1G) (AG) (B3U) (B2U) (B2U) (B1G) (B3U) (AG) (B3U) (AG) (B2U) (B1G) (B2G) (B1U) (B3G) (AU) (AG) (B3U) (AG) (B1U) (B2G) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2U) (B1G) (B3U) (B2U) (AG) (B2G) (B3G) (AG) (B1U) (B1G) (B3U) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B3G) (B1G) (B2U) Virtual (AG) (B1G) (AG) (B1U) (B3U) (B2U) (AG) (B2G) (B3U) (B2U) (B1U) (B3U) (B1G) (AG) (B3U) (AU) (B2G) (B2U) (AG) (B2G) (B3G) (B1G) (AG) (B1U) (B3U) (B2U) (B3U) (AG) (B3G) (AU) (B1G) (B2U) (B3G) (B2G) (B1U) (B3U) (B1G) (AG) (B3U) (B2U) (B3U) (B2U) (AG) (B1G) (B2G) (B1U) (AU) (B2U) (B3G) (AG) (B1G) (B3U) (B2U) (B1G) (AU) (B1U) (B2G) (AG) (B3G) (B3U) (B3U) (AG) (B2G) (B1U) (B2U) (B1G) (B3U) (AG) (B1U) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.52211-101.52210-101.52209-101.52209 -56.17573 Alpha occ. eigenvalues -- -56.17566 -9.45425 -9.45422 -9.45420 -9.45420 Alpha occ. eigenvalues -- -7.21386 -7.21386 -7.21384 -7.21384 -7.20935 Alpha occ. eigenvalues -- -7.20934 -7.20934 -7.20933 -7.20928 -7.20928 Alpha occ. eigenvalues -- -7.20926 -7.20926 -4.36352 -4.36198 -2.92391 Alpha occ. eigenvalues -- -2.91946 -2.91775 -2.91475 -2.88815 -2.88737 Alpha occ. eigenvalues -- -1.20068 -0.97027 -0.82439 -0.81638 -0.81302 Alpha occ. eigenvalues -- -0.80959 -0.65319 -0.64772 -0.64068 -0.58109 Alpha occ. eigenvalues -- -0.48974 -0.42549 -0.39941 -0.39307 -0.39025 Alpha occ. eigenvalues -- -0.36483 -0.34941 -0.34274 -0.33859 -0.33434 Alpha occ. eigenvalues -- -0.33231 -0.32409 -0.32167 -0.32082 Alpha virt. eigenvalues -- -0.05323 -0.00281 0.00999 0.01674 0.02194 Alpha virt. eigenvalues -- 0.03439 0.05179 0.05489 0.08801 0.08850 Alpha virt. eigenvalues -- 0.11938 0.13932 0.14080 0.19222 0.20072 Alpha virt. eigenvalues -- 0.20246 0.25118 0.27397 0.29774 0.30235 Alpha virt. eigenvalues -- 0.30525 0.35638 0.35705 0.35779 0.39146 Alpha virt. eigenvalues -- 0.41965 0.43018 0.43489 0.44376 0.46760 Alpha virt. eigenvalues -- 0.51819 0.52024 0.53743 0.54498 0.55870 Alpha virt. eigenvalues -- 0.57748 0.58762 0.60224 0.61120 0.65460 Alpha virt. eigenvalues -- 0.67138 0.69293 0.70428 0.71290 0.85290 Alpha virt. eigenvalues -- 0.86449 0.86715 0.86928 0.87035 0.87248 Alpha virt. eigenvalues -- 0.87451 0.88126 0.89723 0.89815 0.90136 Alpha virt. eigenvalues -- 0.91636 0.92154 0.95070 0.95732 0.97845 Alpha virt. eigenvalues -- 0.99941 1.05481 1.13793 1.15991 1.18291 Alpha virt. eigenvalues -- 1.21092 1.28568 1.29847 19.92474 20.66959 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 13.643875 -0.977105 0.376884 -0.011184 0.357345 0.357345 2 Al -0.977105 13.643875 -0.011184 0.376884 0.357345 0.357345 3 Cl 0.376884 -0.011184 16.967849 -0.000081 -0.031374 -0.031374 4 Cl -0.011184 0.376884 -0.000081 16.967849 -0.031374 -0.031374 5 Br 0.357345 0.357345 -0.031374 -0.031374 5.287326 -0.489302 6 Br 0.357345 0.357345 -0.031374 -0.031374 -0.489302 5.287326 7 Cl 0.376884 -0.011184 -0.020763 0.000002 -0.031374 -0.031374 8 Cl -0.011184 0.376884 0.000002 -0.020763 -0.031374 -0.031374 7 8 1 Al 0.376884 -0.011184 2 Al -0.011184 0.376884 3 Cl -0.020763 0.000002 4 Cl 0.000002 -0.020763 5 Br -0.031374 -0.031374 6 Br -0.031374 -0.031374 7 Cl 16.967849 -0.000081 8 Cl -0.000081 16.967849 Mulliken charges: 1 1 Al -1.112861 2 Al -1.112861 3 Cl -0.249960 4 Cl -0.249960 5 Br 1.612781 6 Br 1.612781 7 Cl -0.249960 8 Cl -0.249960 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al -1.112861 2 Al -1.112861 3 Cl -0.249960 4 Cl -0.249960 5 Br 1.612781 6 Br 1.612781 7 Cl -0.249960 8 Cl -0.249960 Electronic spatial extent (au): = 2612.4047 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -125.4842 YY= -115.8150 ZZ= -94.7987 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.4516 YY= -3.7823 ZZ= 17.2339 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2218.2408 YYYY= -1200.6321 ZZZZ= -305.7596 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -596.9794 XXZZ= -397.1953 YYZZ= -249.8452 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.618674872815D+02 E-N=-7.306530193905D+03 KE= 2.335969274958D+03 Symmetry AG KE= 6.180381440077D+02 Symmetry B1G KE= 4.345506901484D+02 Symmetry B2G KE= 6.785684814400D+01 Symmetry B3G KE= 4.730650932134D+01 Symmetry AU KE= 4.553539041176D+01 Symmetry B1U KE= 6.897500481826D+01 Symmetry B2U KE= 4.365954375159D+02 Symmetry B3U KE= 6.171112505909D+02 8 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=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 -1.409179994 0.000000000 2 13 0.000000000 1.409179994 0.000000000 3 17 0.020346867 0.014953675 0.000000000 4 17 -0.020346867 -0.014953675 0.000000000 5 35 0.000000000 0.000000000 -1.666508024 6 35 0.000000000 0.000000000 1.666508024 7 17 -0.020346867 0.014953675 0.000000000 8 17 0.020346867 -0.014953675 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 1.666508024 RMS 0.630100023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.076850102 RMS 0.372406200 Search for a local minimum. Step number 1 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.11574 0.16372 0.17086 0.17086 0.17086 Eigenvalues --- 0.17086 0.19032 0.19032 0.19032 0.19032 Eigenvalues --- 0.19633 0.19968 0.20424 0.25000 1.06533 Eigenvalues --- 1.12439 1.32999 1.32999 RFO step: Lambda=-1.61595976D+00 EMin= 1.15743091D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.403 Iteration 1 RMS(Cart)= 0.04439622 RMS(Int)= 0.00049836 Iteration 2 RMS(Cart)= 0.00071579 RMS(Int)= 0.00002057 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00002057 ClnCor: largest displacement from symmetrization is 2.48D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23306 -0.02525 0.00000 -0.00569 -0.00569 4.22737 R2 2.91625 1.07685 0.00000 0.14713 0.14713 3.06338 R3 2.91625 1.07685 0.00000 0.14713 0.14713 3.06338 R4 4.23306 -0.02525 0.00000 -0.00569 -0.00569 4.22737 R5 4.23306 -0.02525 0.00000 -0.00569 -0.00569 4.22737 R6 2.91625 1.07685 0.00000 0.14713 0.14713 3.06338 R7 2.91625 1.07685 0.00000 0.14713 0.14713 3.06338 R8 4.23306 -0.02525 0.00000 -0.00569 -0.00569 4.22737 A1 1.99096 -0.02941 0.00000 -0.00628 -0.00629 1.98467 A2 1.99096 -0.02941 0.00000 -0.00628 -0.00629 1.98467 A3 1.91174 0.00429 0.00000 0.00063 0.00057 1.91231 A4 1.57088 0.12557 0.00000 0.02721 0.02721 1.59809 A5 1.99096 -0.02941 0.00000 -0.00628 -0.00629 1.98467 A6 1.99096 -0.02941 0.00000 -0.00628 -0.00629 1.98467 A7 1.99096 -0.02941 0.00000 -0.00628 -0.00629 1.98467 A8 1.99096 -0.02941 0.00000 -0.00628 -0.00629 1.98467 A9 1.91174 0.00429 0.00000 0.00063 0.00057 1.91231 A10 1.57088 0.12557 0.00000 0.02721 0.02721 1.59809 A11 1.99096 -0.02941 0.00000 -0.00628 -0.00629 1.98467 A12 1.99096 -0.02941 0.00000 -0.00628 -0.00629 1.98467 A13 1.57072 -0.12557 0.00000 -0.02721 -0.02721 1.54351 A14 1.57072 -0.12557 0.00000 -0.02721 -0.02721 1.54351 D1 2.03399 0.02327 0.00000 0.00517 0.00514 2.03913 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.03399 -0.02327 0.00000 -0.00517 -0.00514 -2.03913 D4 -2.03399 -0.02327 0.00000 -0.00517 -0.00514 -2.03913 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.03399 0.02327 0.00000 0.00517 0.00514 2.03913 D7 2.03399 0.02327 0.00000 0.00517 0.00514 2.03913 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -2.03399 -0.02327 0.00000 -0.00517 -0.00514 -2.03913 D10 -2.03399 -0.02327 0.00000 -0.00517 -0.00514 -2.03913 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.03399 0.02327 0.00000 0.00517 0.00514 2.03913 Item Value Threshold Converged? Maximum Force 1.076850 0.000015 NO RMS Force 0.372406 0.000010 NO Maximum Displacement 0.133312 0.000060 NO RMS Displacement 0.044165 0.000040 NO Predicted change in Energy=-5.924260D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 -1.130522 0.000000 2 13 0 0.000000 1.130522 0.000000 3 17 0 -1.827608 -2.420538 0.000000 4 17 0 1.827608 2.420538 0.000000 5 35 0 0.000000 0.000000 -1.161804 6 35 0 0.000000 0.000000 1.161804 7 17 0 1.827608 -2.420538 0.000000 8 17 0 -1.827608 2.420538 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.261045 0.000000 3 Cl 2.237027 3.993768 0.000000 4 Cl 3.993768 2.237027 6.066022 0.000000 5 Br 1.621070 1.621070 3.247914 3.247914 0.000000 6 Br 1.621070 1.621070 3.247914 3.247914 2.323607 7 Cl 2.237027 3.993768 3.655216 4.841076 3.247914 8 Cl 3.993768 2.237027 4.841076 3.655216 3.247914 6 7 8 6 Br 0.000000 7 Cl 3.247914 0.000000 8 Cl 3.247914 6.066022 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.130522 0.000000 0.000000 2 13 0 -1.130522 0.000000 0.000000 3 17 0 2.420538 1.827608 0.000000 4 17 0 -2.420538 -1.827608 0.000000 5 35 0 0.000000 0.000000 1.161804 6 35 0 0.000000 0.000000 -1.161804 7 17 0 2.420538 -1.827608 0.000000 8 17 0 -2.420538 1.827608 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7429302 0.4587907 0.3727795 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 848.1697153598 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 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= 1.46D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mh4512\Desktop\3rdyearlab\Project Day 1\iso 4\HM_Al2Cl4Br2_iso_opt_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B1G) (AG) (B3U) (B2U) (B3U) (AG) (B1G) (AG) (B3U) (B2U) (B2U) (B1G) (B3U) (AG) (B3U) (AG) (B2U) (B1G) (B2G) (B1U) (B3G) (AU) (AG) (B3U) (AG) (B1U) (B2G) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2U) (B1G) (B3U) (B2U) (AG) (B2G) (B3G) (AG) (B1U) (B1G) (B3U) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B3G) (B1G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) 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 symmetry-blocked form, NReq=33987120. 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) = -2350.94476481 A.U. after 13 cycles NFock= 13 Conv=0.21D-08 -V/T= 2.0070 8 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=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 -1.057942890 0.000000000 2 13 0.000000000 1.057942890 0.000000000 3 17 0.020045195 0.014943597 0.000000000 4 17 -0.020045195 -0.014943597 0.000000000 5 35 0.000000000 0.000000000 -1.237601357 6 35 0.000000000 0.000000000 1.237601357 7 17 -0.020045195 0.014943597 0.000000000 8 17 0.020045195 -0.014943597 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 1.237601357 RMS 0.470119712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.801967050 RMS 0.276899918 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.63D-01 DEPred=-5.92D-01 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0106D-01 Trust test= 9.50D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05802998 RMS(Int)= 0.03201088 Iteration 2 RMS(Cart)= 0.03053359 RMS(Int)= 0.00012721 Iteration 3 RMS(Cart)= 0.00005524 RMS(Int)= 0.00012234 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012234 ClnCor: largest displacement from symmetrization is 3.08D-15 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22737 -0.02499 -0.01137 0.00000 -0.01137 4.21599 R2 3.06338 0.80197 0.29426 0.00000 0.29426 3.35764 R3 3.06338 0.80197 0.29426 0.00000 0.29426 3.35764 R4 4.22737 -0.02499 -0.01137 0.00000 -0.01137 4.21599 R5 4.22737 -0.02499 -0.01137 0.00000 -0.01137 4.21599 R6 3.06338 0.80197 0.29426 0.00000 0.29426 3.35764 R7 3.06338 0.80197 0.29426 0.00000 0.29426 3.35764 R8 4.22737 -0.02499 -0.01137 0.00000 -0.01137 4.21599 A1 1.98467 -0.01960 -0.01258 0.00000 -0.01265 1.97202 A2 1.98467 -0.01960 -0.01258 0.00000 -0.01265 1.97202 A3 1.91231 0.00340 0.00114 0.00000 0.00078 1.91309 A4 1.59809 0.08214 0.05442 0.00000 0.05445 1.65254 A5 1.98467 -0.01960 -0.01258 0.00000 -0.01265 1.97202 A6 1.98467 -0.01960 -0.01258 0.00000 -0.01265 1.97202 A7 1.98467 -0.01960 -0.01258 0.00000 -0.01265 1.97202 A8 1.98467 -0.01960 -0.01258 0.00000 -0.01265 1.97202 A9 1.91231 0.00340 0.00114 0.00000 0.00078 1.91309 A10 1.59809 0.08214 0.05442 0.00000 0.05445 1.65254 A11 1.98467 -0.01960 -0.01258 0.00000 -0.01265 1.97202 A12 1.98467 -0.01960 -0.01258 0.00000 -0.01265 1.97202 A13 1.54351 -0.08214 -0.05442 0.00000 -0.05445 1.48906 A14 1.54351 -0.08214 -0.05442 0.00000 -0.05445 1.48906 D1 2.03913 0.01464 0.01028 0.00000 0.01013 2.04926 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.03913 -0.01464 -0.01028 0.00000 -0.01013 -2.04926 D4 -2.03913 -0.01464 -0.01028 0.00000 -0.01013 -2.04926 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.03913 0.01464 0.01028 0.00000 0.01013 2.04926 D7 2.03913 0.01464 0.01028 0.00000 0.01013 2.04926 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -2.03913 -0.01464 -0.01028 0.00000 -0.01013 -2.04926 D10 -2.03913 -0.01464 -0.01028 0.00000 -0.01013 -2.04926 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.03913 0.01464 0.01028 0.00000 0.01013 2.04926 Item Value Threshold Converged? Maximum Force 0.801967 0.000015 NO RMS Force 0.276900 0.000010 NO Maximum Displacement 0.273746 0.000060 NO RMS Displacement 0.086991 0.000040 NO Predicted change in Energy=-6.314469D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 -1.203996 0.000000 2 13 0 0.000000 1.203996 0.000000 3 17 0 -1.823192 -2.489830 0.000000 4 17 0 1.823192 2.489830 0.000000 5 35 0 0.000000 0.000000 -1.306664 6 35 0 0.000000 0.000000 1.306664 7 17 0 1.823192 -2.489830 0.000000 8 17 0 -1.823192 2.489830 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.407992 0.000000 3 Cl 2.231008 4.119270 0.000000 4 Cl 4.119270 2.231008 6.171964 0.000000 5 Br 1.776788 1.776788 3.351217 3.351217 0.000000 6 Br 1.776788 1.776788 3.351217 3.351217 2.613328 7 Cl 2.231008 4.119270 3.646383 4.979661 3.351217 8 Cl 4.119270 2.231008 4.979661 3.646383 3.351217 6 7 8 6 Br 0.000000 7 Cl 3.351217 0.000000 8 Cl 3.351217 6.171964 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.203996 0.000000 0.000000 2 13 0 -1.203996 0.000000 0.000000 3 17 0 2.489830 1.823192 0.000000 4 17 0 -2.489830 -1.823192 0.000000 5 35 0 0.000000 0.000000 1.306664 6 35 0 0.000000 0.000000 -1.306664 7 17 0 2.489830 -1.823192 0.000000 8 17 0 -2.489830 1.823192 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6881190 0.4160065 0.3583490 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.8982991825 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 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= 1.82D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mh4512\Desktop\3rdyearlab\Project Day 1\iso 4\HM_Al2Cl4Br2_iso_opt_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B1G) (AG) (B3U) (B2U) (B3U) (AG) (B1G) (AG) (B3U) (B2U) (B2U) (B1G) (AG) (B3U) (B2G) (B1U) (B3U) (AG) (B3G) (B2U) (AU) (B1G) (AG) (B3U) (AG) (B1U) (B2G) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2U) (B1G) (B3U) (AG) (B2U) (B2G) (B3G) (AG) (B1U) (B3U) (B1G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B3G) (B1G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) 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 symmetry-blocked form, NReq=33987120. 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) = -2351.66966393 A.U. after 12 cycles NFock= 12 Conv=0.93D-08 -V/T= 2.0081 8 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=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 -0.596979424 0.000000000 2 13 0.000000000 0.596979424 0.000000000 3 17 0.019660460 0.015476055 0.000000000 4 17 -0.019660460 -0.015476055 0.000000000 5 35 0.000000000 0.000000000 -0.672508897 6 35 0.000000000 0.000000000 0.672508897 7 17 -0.019660460 0.015476055 0.000000000 8 17 0.019660460 -0.015476055 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.672508897 RMS 0.259792342 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.439061215 RMS 0.151207743 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.200 exceeds DXMaxT= 0.505 scaled by 0.841 Quartic linear search produced a step of 1.68172. Iteration 1 RMS(Cart)= 0.06130943 RMS(Int)= 0.10022150 Iteration 2 RMS(Cart)= 0.06427499 RMS(Int)= 0.03159972 Iteration 3 RMS(Cart)= 0.03011179 RMS(Int)= 0.00036141 Iteration 4 RMS(Cart)= 0.00000474 RMS(Int)= 0.00036140 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036140 ClnCor: largest displacement from symmetrization is 2.75D-14 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.21599 -0.02499 -0.01913 0.00000 -0.01913 4.19687 R2 3.35764 0.43906 0.49487 0.00000 0.49487 3.85251 R3 3.35764 0.43906 0.49487 0.00000 0.49487 3.85251 R4 4.21599 -0.02499 -0.01913 0.00000 -0.01913 4.19687 R5 4.21599 -0.02499 -0.01913 0.00000 -0.01913 4.19687 R6 3.35764 0.43906 0.49487 0.00000 0.49487 3.85251 R7 3.35764 0.43906 0.49487 0.00000 0.49487 3.85251 R8 4.21599 -0.02499 -0.01913 0.00000 -0.01913 4.19687 A1 1.97202 -0.00748 -0.02128 0.00000 -0.02150 1.95052 A2 1.97202 -0.00748 -0.02128 0.00000 -0.02150 1.95052 A3 1.91309 0.00329 0.00131 0.00000 0.00024 1.91333 A4 1.65254 0.02821 0.09157 0.00000 0.09162 1.74416 A5 1.97202 -0.00748 -0.02128 0.00000 -0.02150 1.95052 A6 1.97202 -0.00748 -0.02128 0.00000 -0.02150 1.95052 A7 1.97202 -0.00748 -0.02128 0.00000 -0.02150 1.95052 A8 1.97202 -0.00748 -0.02128 0.00000 -0.02150 1.95052 A9 1.91309 0.00329 0.00131 0.00000 0.00024 1.91333 A10 1.65254 0.02821 0.09157 0.00000 0.09162 1.74416 A11 1.97202 -0.00748 -0.02128 0.00000 -0.02150 1.95052 A12 1.97202 -0.00748 -0.02128 0.00000 -0.02150 1.95052 A13 1.48906 -0.02821 -0.09157 0.00000 -0.09162 1.39743 A14 1.48906 -0.02821 -0.09157 0.00000 -0.09162 1.39743 D1 2.04926 0.00388 0.01703 0.00000 0.01657 2.06583 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.04926 -0.00388 -0.01703 0.00000 -0.01657 -2.06583 D4 -2.04926 -0.00388 -0.01703 0.00000 -0.01657 -2.06583 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.04926 0.00388 0.01703 0.00000 0.01657 2.06583 D7 2.04926 0.00388 0.01703 0.00000 0.01657 2.06583 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -2.04926 -0.00388 -0.01703 0.00000 -0.01657 -2.06583 D10 -2.04926 -0.00388 -0.01703 0.00000 -0.01657 -2.06583 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.04926 0.00388 0.01703 0.00000 0.01657 2.06583 Item Value Threshold Converged? Maximum Force 0.439061 0.000015 NO RMS Force 0.151208 0.000010 NO Maximum Displacement 0.480511 0.000060 NO RMS Displacement 0.142621 0.000040 NO Predicted change in Energy=-2.595546D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 -1.311339 0.000000 2 13 0 0.000000 1.311339 0.000000 3 17 0 -1.815070 -2.591126 0.000000 4 17 0 1.815070 2.591126 0.000000 5 35 0 0.000000 0.000000 -1.560940 6 35 0 0.000000 0.000000 1.560940 7 17 0 1.815070 -2.591126 0.000000 8 17 0 -1.815070 2.591126 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.622678 0.000000 3 Cl 2.220886 4.303919 0.000000 4 Cl 4.303919 2.220886 6.327216 0.000000 5 Br 2.038662 2.038662 3.527740 3.527740 0.000000 6 Br 2.038662 2.038662 3.527740 3.527740 3.121879 7 Cl 2.220886 4.303919 3.630140 5.182252 3.527740 8 Cl 4.303919 2.220886 5.182252 3.630140 3.527740 6 7 8 6 Br 0.000000 7 Cl 3.527740 0.000000 8 Cl 3.527740 6.327216 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.311339 0.000000 0.000000 2 13 0 -1.311339 0.000000 0.000000 3 17 0 2.591126 1.815070 0.000000 4 17 0 -2.591126 -1.815070 0.000000 5 35 0 0.000000 0.000000 1.560940 6 35 0 0.000000 0.000000 -1.560940 7 17 0 2.591126 -1.815070 0.000000 8 17 0 -2.591126 1.815070 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5978051 0.3567841 0.3385610 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.6358548392 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 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= 2.59D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mh4512\Desktop\3rdyearlab\Project Day 1\iso 4\HM_Al2Cl4Br2_iso_opt_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B1G) (AG) (B3U) (B2U) (B3U) (AG) (B1G) (AG) (B3U) (B2U) (B2U) (B1G) (AG) (B3U) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (AG) (B2G) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2U) (B1G) (B3U) (AG) (B2G) (B2U) (B3G) (B1U) (AG) (B3U) (B1G) (B2U) (AG) (B1U) (B3U) (B2G) (AU) (B3G) (B1G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) 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 symmetry-blocked form, NReq=33987120. 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) = -2352.20686960 A.U. after 12 cycles NFock= 12 Conv=0.44D-08 -V/T= 2.0092 8 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=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 -0.232623759 0.000000000 2 13 0.000000000 0.232623759 0.000000000 3 17 0.019248568 0.017321898 0.000000000 4 17 -0.019248568 -0.017321898 0.000000000 5 35 0.000000000 0.000000000 -0.213223785 6 35 0.000000000 0.000000000 0.213223785 7 17 -0.019248568 0.017321898 0.000000000 8 17 0.019248568 -0.017321898 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.232623759 RMS 0.091705737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.145303224 RMS 0.050845733 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.018 exceeds DXMaxT= 0.505 scaled by 0.500 Quartic linear search produced a step of 0.99994. Iteration 1 RMS(Cart)= 0.06479250 RMS(Int)= 0.10026802 Iteration 2 RMS(Cart)= 0.06251862 RMS(Int)= 0.03165033 Iteration 3 RMS(Cart)= 0.02941525 RMS(Int)= 0.00044368 Iteration 4 RMS(Cart)= 0.00000398 RMS(Int)= 0.00044368 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044368 ClnCor: largest displacement from symmetrization is 2.52D-14 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.19687 -0.02571 -0.01913 0.00000 -0.01913 4.17774 R2 3.85251 0.14530 0.49484 0.00000 0.49484 4.34735 R3 3.85251 0.14530 0.49484 0.00000 0.49484 4.34735 R4 4.19687 -0.02571 -0.01913 0.00000 -0.01913 4.17774 R5 4.19687 -0.02571 -0.01913 0.00000 -0.01913 4.17774 R6 3.85251 0.14530 0.49484 0.00000 0.49484 4.34735 R7 3.85251 0.14530 0.49484 0.00000 0.49484 4.34735 R8 4.19687 -0.02571 -0.01913 0.00000 -0.01913 4.17774 A1 1.95052 0.00113 -0.02150 0.00000 -0.02180 1.92872 A2 1.95052 0.00113 -0.02150 0.00000 -0.02180 1.92872 A3 1.91333 0.00586 0.00024 0.00000 -0.00109 1.91224 A4 1.74416 -0.01173 0.09162 0.00000 0.09165 1.83581 A5 1.95052 0.00113 -0.02150 0.00000 -0.02180 1.92872 A6 1.95052 0.00113 -0.02150 0.00000 -0.02180 1.92872 A7 1.95052 0.00113 -0.02150 0.00000 -0.02180 1.92872 A8 1.95052 0.00113 -0.02150 0.00000 -0.02180 1.92872 A9 1.91333 0.00586 0.00024 0.00000 -0.00109 1.91224 A10 1.74416 -0.01173 0.09162 0.00000 0.09165 1.83581 A11 1.95052 0.00113 -0.02150 0.00000 -0.02180 1.92872 A12 1.95052 0.00113 -0.02150 0.00000 -0.02180 1.92872 A13 1.39743 0.01173 -0.09162 0.00000 -0.09165 1.30578 A14 1.39743 0.01173 -0.09162 0.00000 -0.09165 1.30578 D1 2.06583 -0.00466 0.01657 0.00000 0.01601 2.08183 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.06583 0.00466 -0.01657 0.00000 -0.01601 -2.08183 D4 -2.06583 0.00466 -0.01657 0.00000 -0.01601 -2.08183 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.06583 -0.00466 0.01657 0.00000 0.01601 2.08183 D7 2.06583 -0.00466 0.01657 0.00000 0.01601 2.08183 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -2.06583 0.00466 -0.01657 0.00000 -0.01601 -2.08183 D10 -2.06583 0.00466 -0.01657 0.00000 -0.01601 -2.08183 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.06583 -0.00466 0.01657 0.00000 0.01601 2.08183 Item Value Threshold Converged? Maximum Force 0.145303 0.000015 NO RMS Force 0.050846 0.000010 NO Maximum Displacement 0.503495 0.000060 NO RMS Displacement 0.138874 0.000040 NO Predicted change in Energy=-1.483308D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 -1.397529 0.000000 2 13 0 0.000000 1.397529 0.000000 3 17 0 -1.806105 -2.672466 0.000000 4 17 0 1.806105 2.672466 0.000000 5 35 0 0.000000 0.000000 -1.827378 6 35 0 0.000000 0.000000 1.827378 7 17 0 1.806105 -2.672466 0.000000 8 17 0 -1.806105 2.672466 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.795058 0.000000 3 Cl 2.210764 4.452738 0.000000 4 Cl 4.452738 2.210764 6.451074 0.000000 5 Br 2.300521 2.300521 3.707209 3.707209 0.000000 6 Br 2.300521 2.300521 3.707209 3.707209 3.654756 7 Cl 2.210764 4.452738 3.612209 5.344932 3.707209 8 Cl 4.452738 2.210764 5.344932 3.612209 3.707209 6 7 8 6 Br 0.000000 7 Cl 3.707209 0.000000 8 Cl 3.707209 6.451074 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2'(Br.Br),SG'(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Omega: Change in point group or standard orientation. Old FWG=D02H [C2(Al1.Al1),C2"(Br1.Br1),SG"(Cl4)] New FWG=D02H [C2(Al1.Al1),C2'(Br1.Br1),SG'(Cl4)] Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.397529 0.000000 0.000000 2 13 0 -1.397529 0.000000 0.000000 3 17 0 2.672466 0.000000 -1.806105 4 17 0 -2.672466 0.000000 1.806105 5 35 0 0.000000 1.827378 0.000000 6 35 0 0.000000 -1.827378 0.000000 7 17 0 2.672466 0.000000 1.806105 8 17 0 -2.672466 0.000000 -1.806105 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5139407 0.3238216 0.3097708 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 11 symmetry adapted cartesian basis functions of B1G symmetry. There are 18 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 20 symmetry adapted cartesian basis functions of B1U symmetry. There are 13 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 11 symmetry adapted basis functions of B1G symmetry. There are 17 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 19 symmetry adapted basis functions of B1U symmetry. There are 13 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 764.6793057624 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 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= 3.69D-03 NBF= 26 11 17 8 6 19 13 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 11 17 8 6 19 13 24 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mh4512\Desktop\3rdyearlab\Project Day 1\iso 4\HM_Al2Cl4Br2_iso_opt_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707107 0.707107 0.000000 0.000000 Ang= 90.00 deg. Initial guess orbital symmetries: Occupied (B2G) (B3U) (AG) (B1U) (B3U) (AG) (B2G) (B3U) (AG) (B1U) (B1U) (B2G) (AG) (B3U) (B1G) (B2U) (B3G) (AU) (B3U) (B1U) (AG) (B2G) (AG) (B3U) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (AG) (B2U) (B3U) (AG) (B1U) (B2G) (AG) (B3U) (B1G) (B1U) (B2U) (B3G) (AG) (B3U) (B2G) (B1U) (AG) (B2U) (B3U) (B1G) (AU) (B3G) (B2G) (B1U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) 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 symmetry-blocked form, NReq=33987120. 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) = -2352.35782357 A.U. after 12 cycles NFock= 12 Conv=0.97D-08 -V/T= 2.0097 8 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=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 -0.099146027 0.000000000 2 13 0.000000000 0.099146027 0.000000000 3 17 0.018732597 0.019373448 0.000000000 4 17 -0.018732597 -0.019373448 0.000000000 5 35 0.000000000 0.000000000 -0.034079301 6 35 0.000000000 0.000000000 0.034079301 7 17 -0.018732597 0.019373448 0.000000000 8 17 0.018732597 -0.019373448 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.099146027 RMS 0.032202245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031880885 RMS 0.017363062 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.670 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 0.66438. Iteration 1 RMS(Cart)= 0.05816605 RMS(Int)= 0.04383666 Iteration 2 RMS(Cart)= 0.03916123 RMS(Int)= 0.00024264 Iteration 3 RMS(Cart)= 0.00006930 RMS(Int)= 0.00024081 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00024081 ClnCor: largest displacement from symmetrization is 2.69D-15 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17774 -0.02648 -0.01271 0.00000 -0.01271 4.16503 R2 4.34735 0.03188 0.32876 0.00000 0.32876 4.67612 R3 4.34735 0.03188 0.32876 0.00000 0.32876 4.67612 R4 4.17774 -0.02648 -0.01271 0.00000 -0.01271 4.16503 R5 4.17774 -0.02648 -0.01271 0.00000 -0.01271 4.16503 R6 4.34735 0.03188 0.32876 0.00000 0.32876 4.67612 R7 4.34735 0.03188 0.32876 0.00000 0.32876 4.67612 R8 4.17774 -0.02648 -0.01271 0.00000 -0.01271 4.16503 A1 1.92872 0.00361 -0.01448 0.00000 -0.01466 1.91407 A2 1.92872 0.00361 -0.01448 0.00000 -0.01466 1.91407 A3 1.91224 0.00956 -0.00072 0.00000 -0.00144 1.91080 A4 1.83581 -0.02513 0.06089 0.00000 0.06090 1.89671 A5 1.92872 0.00361 -0.01448 0.00000 -0.01466 1.91407 A6 1.92872 0.00361 -0.01448 0.00000 -0.01466 1.91407 A7 1.92872 0.00361 -0.01448 0.00000 -0.01466 1.91407 A8 1.92872 0.00361 -0.01448 0.00000 -0.01466 1.91407 A9 1.91224 0.00956 -0.00072 0.00000 -0.00144 1.91080 A10 1.83581 -0.02513 0.06089 0.00000 0.06090 1.89671 A11 1.92872 0.00361 -0.01448 0.00000 -0.01466 1.91407 A12 1.92872 0.00361 -0.01448 0.00000 -0.01466 1.91407 A13 1.30578 0.02513 -0.06089 0.00000 -0.06090 1.24488 A14 1.30578 0.02513 -0.06089 0.00000 -0.06090 1.24488 D1 2.08183 -0.00843 0.01064 0.00000 0.01034 2.09218 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.08183 0.00843 -0.01064 0.00000 -0.01034 -2.09218 D4 -2.08183 0.00843 -0.01064 0.00000 -0.01034 -2.09218 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.08183 -0.00843 0.01064 0.00000 0.01034 2.09218 D7 2.08183 -0.00843 0.01064 0.00000 0.01034 2.09218 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -2.08183 0.00843 -0.01064 0.00000 -0.01034 -2.09218 D10 -2.08183 0.00843 -0.01064 0.00000 -0.01034 -2.09218 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.08183 -0.00843 0.01064 0.00000 0.01034 2.09218 Item Value Threshold Converged? Maximum Force 0.031881 0.000015 NO RMS Force 0.017363 0.000010 NO Maximum Displacement 0.345906 0.000060 NO RMS Displacement 0.090802 0.000040 NO Predicted change in Energy=-1.482139D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 -1.442678 0.000000 2 13 0 0.000000 1.442678 0.000000 3 17 0 -1.799695 -2.715034 0.000000 4 17 0 1.799695 2.715034 0.000000 5 35 0 0.000000 0.000000 -2.010423 6 35 0 0.000000 0.000000 2.010423 7 17 0 1.799695 -2.715034 0.000000 8 17 0 -1.799695 2.715034 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.885357 0.000000 3 Cl 2.204040 4.530505 0.000000 4 Cl 4.530505 2.204040 6.514695 0.000000 5 Br 2.474494 2.474494 3.827808 3.827808 0.000000 6 Br 2.474494 2.474494 3.827808 3.827808 4.020847 7 Cl 2.204040 4.530505 3.599390 5.430068 3.827808 8 Cl 4.530505 2.204040 5.430068 3.599390 3.827808 6 7 8 6 Br 0.000000 7 Cl 3.827808 0.000000 8 Cl 3.827808 6.514695 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2'(Br.Br),SG'(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.442678 0.000000 0.000000 2 13 0 -1.442678 0.000000 0.000000 3 17 0 2.715034 0.000000 -1.799695 4 17 0 -2.715034 0.000000 1.799695 5 35 0 0.000000 2.010423 0.000000 6 35 0 0.000000 -2.010423 0.000000 7 17 0 2.715034 0.000000 1.799695 8 17 0 -2.715034 0.000000 -1.799695 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4632309 0.3165670 0.2837075 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 11 symmetry adapted cartesian basis functions of B1G symmetry. There are 18 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 20 symmetry adapted cartesian basis functions of B1U symmetry. There are 13 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 11 symmetry adapted basis functions of B1G symmetry. There are 17 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 19 symmetry adapted basis functions of B1U symmetry. There are 13 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 750.6475353992 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 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= 4.64D-03 NBF= 26 11 17 8 6 19 13 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 11 17 8 6 19 13 24 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mh4512\Desktop\3rdyearlab\Project Day 1\iso 4\HM_Al2Cl4Br2_iso_opt_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2G) (B3U) (AG) (B1U) (B3U) (AG) (B2G) (B3U) (AG) (B1U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (B3G) (AU) (B3U) (B1U) (AG) (B2G) (AG) (B3U) (B2U) (B1G) (AG) (B3U) (B2G) (B1U) (AG) (B2U) (B3U) (AG) (B1U) (B2G) (AG) (B3U) (B1G) (B2U) (B1U) (AG) (B3G) (B3U) (B2G) (B1U) (AG) (B2U) (B3U) (B1G) (AU) (B3G) (B2G) (B1U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) 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 symmetry-blocked form, NReq=33987120. 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) = -2352.36984038 A.U. after 11 cycles NFock= 11 Conv=0.10D-07 -V/T= 2.0099 8 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=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 -0.063892629 0.000000000 2 13 0.000000000 0.063892629 0.000000000 3 17 0.018221222 0.020527877 0.000000000 4 17 -0.018221222 -0.020527877 0.000000000 5 35 0.000000000 0.000000000 0.016638131 6 35 0.000000000 0.000000000 -0.016638131 7 17 -0.018221222 0.020527877 0.000000000 8 17 0.018221222 -0.020527877 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.063892629 RMS 0.022109404 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028016677 RMS 0.014534366 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.09423 0.11574 0.14708 0.17086 0.17086 Eigenvalues --- 0.17086 0.17147 0.17983 0.19201 0.19610 Eigenvalues --- 0.21253 0.21253 0.21253 0.21253 0.25922 Eigenvalues --- 1.12032 1.28141 1.32999 RFO step: Lambda=-3.06798415D-02 EMin= 9.42349918D-02 Quartic linear search produced a step of -0.21961. Iteration 1 RMS(Cart)= 0.06780709 RMS(Int)= 0.00307429 Iteration 2 RMS(Cart)= 0.00263817 RMS(Int)= 0.00079333 Iteration 3 RMS(Cart)= 0.00000177 RMS(Int)= 0.00079333 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079333 ClnCor: largest displacement from symmetrization is 9.04D-13 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.16503 -0.02673 0.00279 -0.13243 -0.12964 4.03539 R2 4.67612 -0.00010 -0.07220 0.01673 -0.05547 4.62065 R3 4.67612 -0.00010 -0.07220 0.01673 -0.05547 4.62065 R4 4.16503 -0.02673 0.00279 -0.13243 -0.12964 4.03539 R5 4.16503 -0.02673 0.00279 -0.13243 -0.12964 4.03539 R6 4.67612 -0.00010 -0.07220 0.01673 -0.05547 4.62065 R7 4.67612 -0.00010 -0.07220 0.01673 -0.05547 4.62065 R8 4.16503 -0.02673 0.00279 -0.13243 -0.12964 4.03539 A1 1.91407 0.00395 0.00322 0.01044 0.01223 1.92630 A2 1.91407 0.00395 0.00322 0.01044 0.01223 1.92630 A3 1.91080 0.01198 0.00032 0.05898 0.05822 1.96901 A4 1.89671 -0.02802 -0.01337 -0.10177 -0.11589 1.78082 A5 1.91407 0.00395 0.00322 0.01044 0.01223 1.92630 A6 1.91407 0.00395 0.00322 0.01044 0.01223 1.92630 A7 1.91407 0.00395 0.00322 0.01044 0.01223 1.92630 A8 1.91407 0.00395 0.00322 0.01044 0.01223 1.92630 A9 1.91080 0.01198 0.00032 0.05898 0.05822 1.96901 A10 1.89671 -0.02802 -0.01337 -0.10177 -0.11589 1.78082 A11 1.91407 0.00395 0.00322 0.01044 0.01223 1.92630 A12 1.91407 0.00395 0.00322 0.01044 0.01223 1.92630 A13 1.24488 0.02802 0.01337 0.10177 0.11589 1.36078 A14 1.24488 0.02802 0.01337 0.10177 0.11589 1.36078 D1 2.09218 -0.00983 -0.00227 -0.04279 -0.04478 2.04740 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.09218 0.00983 0.00227 0.04279 0.04478 -2.04740 D4 -2.09218 0.00983 0.00227 0.04279 0.04478 -2.04740 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.09218 -0.00983 -0.00227 -0.04279 -0.04478 2.04740 D7 2.09218 -0.00983 -0.00227 -0.04279 -0.04478 2.04740 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -2.09218 0.00983 0.00227 0.04279 0.04478 -2.04740 D10 -2.09218 0.00983 0.00227 0.04279 0.04478 -2.04740 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.09218 -0.00983 -0.00227 -0.04279 -0.04478 2.04740 Item Value Threshold Converged? Maximum Force 0.028017 0.000015 NO RMS Force 0.014534 0.000010 NO Maximum Displacement 0.207386 0.000060 NO RMS Displacement 0.068117 0.000040 NO Predicted change in Energy=-1.787628D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 -1.538225 0.000000 2 13 0 0.000000 1.538225 0.000000 3 17 0 -1.778816 -2.719706 0.000000 4 17 0 1.778816 2.719706 0.000000 5 35 0 0.000000 0.000000 -1.900679 6 35 0 0.000000 0.000000 1.900679 7 17 0 1.778816 -2.719706 0.000000 8 17 0 -1.778816 2.719706 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.076449 0.000000 3 Cl 2.135435 4.614559 0.000000 4 Cl 4.614559 2.135435 6.499533 0.000000 5 Br 2.445141 2.445141 3.764780 3.764780 0.000000 6 Br 2.445141 2.445141 3.764780 3.764780 3.801359 7 Cl 2.135435 4.614559 3.557632 5.439411 3.764780 8 Cl 4.614559 2.135435 5.439411 3.557632 3.764780 6 7 8 6 Br 0.000000 7 Cl 3.764780 0.000000 8 Cl 3.764780 6.499533 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2'(Br.Br),SG'(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.538225 0.000000 0.000000 2 13 0 -1.538225 0.000000 0.000000 3 17 0 2.719706 0.000000 -1.778816 4 17 0 -2.719706 0.000000 1.778816 5 35 0 0.000000 1.900679 0.000000 6 35 0 0.000000 -1.900679 0.000000 7 17 0 2.719706 0.000000 1.778816 8 17 0 -2.719706 0.000000 -1.778816 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4989970 0.3148963 0.2917030 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 11 symmetry adapted cartesian basis functions of B1G symmetry. There are 18 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 20 symmetry adapted cartesian basis functions of B1U symmetry. There are 13 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 11 symmetry adapted basis functions of B1G symmetry. There are 17 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 19 symmetry adapted basis functions of B1U symmetry. There are 13 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 758.1805724569 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 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= 5.43D-03 NBF= 26 11 17 8 6 19 13 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 11 17 8 6 19 13 24 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mh4512\Desktop\3rdyearlab\Project Day 1\iso 4\HM_Al2Cl4Br2_iso_opt_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2G) (B3U) (AG) (B1U) (B3U) (AG) (B2G) (B3U) (AG) (B1U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (B3G) (AU) (B3U) (B1U) (B2G) (AG) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B2G) (B1U) (AG) (B2U) (B3U) (AG) (B1U) (B2G) (AG) (B3U) (B1G) (B2U) (B1U) (AG) (B3U) (B3G) (B2G) (B1U) (AG) (B2U) (B3U) (B1G) (AU) (B3G) (B2G) (B1U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) 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 symmetry-blocked form, NReq=33987120. 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) = -2352.39416622 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0097 8 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=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 -0.037455092 0.000000000 2 13 0.000000000 0.037455092 0.000000000 3 17 0.006045643 0.009725704 0.000000000 4 17 -0.006045643 -0.009725704 0.000000000 5 35 0.000000000 0.000000000 0.005005564 6 35 0.000000000 0.000000000 -0.005005564 7 17 -0.006045643 0.009725704 0.000000000 8 17 0.006045643 -0.009725704 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.037455092 RMS 0.011868087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016942125 RMS 0.007993018 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.43D-02 DEPred=-1.79D-02 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 3.97D-01 DXNew= 8.4853D-01 1.1898D+00 Trust test= 1.36D+00 RLast= 3.97D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08859 0.11057 0.11574 0.15406 0.17086 Eigenvalues --- 0.17086 0.17086 0.18893 0.19592 0.19978 Eigenvalues --- 0.20424 0.20424 0.20424 0.20424 0.24025 Eigenvalues --- 1.15710 1.26756 1.32999 RFO step: Lambda=-3.87353842D-03 EMin= 8.85859318D-02 Quartic linear search produced a step of 0.84892. Iteration 1 RMS(Cart)= 0.07183271 RMS(Int)= 0.00416982 Iteration 2 RMS(Cart)= 0.00338229 RMS(Int)= 0.00199398 Iteration 3 RMS(Cart)= 0.00000275 RMS(Int)= 0.00199398 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00199398 ClnCor: largest displacement from symmetrization is 7.06D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.03539 -0.01042 -0.11006 0.01454 -0.09552 3.93987 R2 4.62065 0.00372 -0.04709 0.06085 0.01377 4.63441 R3 4.62065 0.00372 -0.04709 0.06085 0.01377 4.63441 R4 4.03539 -0.01042 -0.11006 0.01454 -0.09552 3.93987 R5 4.03539 -0.01042 -0.11006 0.01454 -0.09552 3.93987 R6 4.62065 0.00372 -0.04709 0.06085 0.01377 4.63441 R7 4.62065 0.00372 -0.04709 0.06085 0.01377 4.63441 R8 4.03539 -0.01042 -0.11006 0.01454 -0.09552 3.93987 A1 1.92630 0.00141 0.01039 -0.00472 0.00214 1.92844 A2 1.92630 0.00141 0.01039 -0.00472 0.00214 1.92844 A3 1.96901 0.00888 0.04942 0.03886 0.08595 2.05497 A4 1.78082 -0.01694 -0.09838 -0.02676 -0.12699 1.65383 A5 1.92630 0.00141 0.01039 -0.00472 0.00214 1.92844 A6 1.92630 0.00141 0.01039 -0.00472 0.00214 1.92844 A7 1.92630 0.00141 0.01039 -0.00472 0.00214 1.92844 A8 1.92630 0.00141 0.01039 -0.00472 0.00214 1.92844 A9 1.96901 0.00888 0.04942 0.03886 0.08595 2.05497 A10 1.78082 -0.01694 -0.09838 -0.02676 -0.12699 1.65383 A11 1.92630 0.00141 0.01039 -0.00472 0.00214 1.92844 A12 1.92630 0.00141 0.01039 -0.00472 0.00214 1.92844 A13 1.36078 0.01694 0.09838 0.02676 0.12699 1.48776 A14 1.36078 0.01694 0.09838 0.02676 0.12699 1.48776 D1 2.04740 -0.00672 -0.03801 -0.02160 -0.05841 1.98899 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -2.04740 0.00672 0.03801 0.02160 0.05841 -1.98899 D4 -2.04740 0.00672 0.03801 0.02160 0.05841 -1.98899 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 2.04740 -0.00672 -0.03801 -0.02160 -0.05841 1.98899 D7 2.04740 -0.00672 -0.03801 -0.02160 -0.05841 1.98899 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -2.04740 0.00672 0.03801 0.02160 0.05841 -1.98899 D10 -2.04740 0.00672 0.03801 0.02160 0.05841 -1.98899 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 2.04740 -0.00672 -0.03801 -0.02160 -0.05841 1.98899 Item Value Threshold Converged? Maximum Force 0.016942 0.000015 NO RMS Force 0.007993 0.000010 NO Maximum Displacement 0.231364 0.000060 NO RMS Displacement 0.072458 0.000040 NO Predicted change in Energy=-9.776797D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 -1.660657 0.000000 2 13 0 0.000000 1.660657 0.000000 3 17 0 -1.784665 -2.738491 0.000000 4 17 0 1.784665 2.738491 0.000000 5 35 0 0.000000 0.000000 -1.804608 6 35 0 0.000000 0.000000 1.804608 7 17 0 1.784665 -2.738491 0.000000 8 17 0 -1.784665 2.738491 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.321315 0.000000 3 Cl 2.084887 4.747372 0.000000 4 Cl 4.747372 2.084887 6.537389 0.000000 5 Br 2.452426 2.452426 3.733761 3.733761 0.000000 6 Br 2.452426 2.452426 3.733761 3.733761 3.609217 7 Cl 2.084887 4.747372 3.569330 5.476982 3.733761 8 Cl 4.747372 2.084887 5.476982 3.569330 3.733761 6 7 8 6 Br 0.000000 7 Cl 3.733761 0.000000 8 Cl 3.733761 6.537389 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2'(Br.Br),SG'(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.660657 0.000000 0.000000 2 13 0 -1.660657 0.000000 0.000000 3 17 0 2.738491 0.000000 -1.784665 4 17 0 -2.738491 0.000000 1.784665 5 35 0 0.000000 1.804608 0.000000 6 35 0 0.000000 -1.804608 0.000000 7 17 0 2.738491 0.000000 1.784665 8 17 0 -2.738491 0.000000 -1.784665 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5266998 0.3075394 0.2952319 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 11 symmetry adapted cartesian basis functions of B1G symmetry. There are 18 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 20 symmetry adapted cartesian basis functions of B1U symmetry. There are 13 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 11 symmetry adapted basis functions of B1G symmetry. There are 17 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 19 symmetry adapted basis functions of B1U symmetry. There are 13 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 758.8132617813 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 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= 6.75D-03 NBF= 26 11 17 8 6 19 13 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 11 17 8 6 19 13 24 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mh4512\Desktop\3rdyearlab\Project Day 1\iso 4\HM_Al2Cl4Br2_iso_opt_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2G) (B3U) (AG) (B1U) (B3U) (AG) (B2G) (B3U) (AG) (B1U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (B3G) (AU) (B3U) (B1U) (AG) (B2G) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B2G) (B1U) (AG) (B2U) (B3U) (AG) (B1U) (B2G) (AG) (B3U) (B1G) (AG) (B1U) (B2U) (B3U) (B2G) (B3G) (B1U) (AG) (B2U) (B3U) (B1G) (AU) (B3G) (B2G) (B1U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) 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 symmetry-blocked form, NReq=33987120. 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) = -2352.40447018 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0096 8 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=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 -0.008404844 0.000000000 2 13 0.000000000 0.008404844 0.000000000 3 17 -0.004748810 -0.000365775 0.000000000 4 17 0.004748810 0.000365775 0.000000000 5 35 0.000000000 0.000000000 -0.002753288 6 35 0.000000000 0.000000000 0.002753288 7 17 0.004748810 -0.000365775 0.000000000 8 17 -0.004748810 0.000365775 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.008404844 RMS 0.003209257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004873549 RMS 0.003050852 Search for a local minimum. Step number 8 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.03D-02 DEPred=-9.78D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.79D-01 DXNew= 1.4270D+00 1.1379D+00 Trust test= 1.05D+00 RLast= 3.79D-01 DXMaxT set to 1.14D+00 ITU= 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08796 0.09724 0.11574 0.16307 0.17086 Eigenvalues --- 0.17086 0.17086 0.19439 0.19439 0.19439 Eigenvalues --- 0.19439 0.19902 0.20468 0.21826 0.23776 Eigenvalues --- 1.19532 1.25105 1.32999 RFO step: Lambda=-1.81716997D-03 EMin= 8.79600756D-02 Quartic linear search produced a step of 0.19060. Iteration 1 RMS(Cart)= 0.03261801 RMS(Int)= 0.00067549 Iteration 2 RMS(Cart)= 0.00049958 RMS(Int)= 0.00047129 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00047129 ClnCor: largest displacement from symmetrization is 1.11D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.93987 0.00425 -0.01821 0.02574 0.00754 3.94740 R2 4.63441 0.00411 0.00262 0.03430 0.03693 4.67134 R3 4.63441 0.00411 0.00262 0.03430 0.03693 4.67134 R4 3.93987 0.00425 -0.01821 0.02574 0.00754 3.94740 R5 3.93987 0.00425 -0.01821 0.02574 0.00754 3.94740 R6 4.63441 0.00411 0.00262 0.03430 0.03693 4.67134 R7 4.63441 0.00411 0.00262 0.03430 0.03693 4.67134 R8 3.93987 0.00425 -0.01821 0.02574 0.00754 3.94740 A1 1.92844 -0.00024 0.00041 -0.00357 -0.00397 1.92447 A2 1.92844 -0.00024 0.00041 -0.00357 -0.00397 1.92447 A3 2.05497 0.00396 0.01638 0.02378 0.03979 2.09476 A4 1.65383 -0.00487 -0.02420 -0.01864 -0.04329 1.61054 A5 1.92844 -0.00024 0.00041 -0.00357 -0.00397 1.92447 A6 1.92844 -0.00024 0.00041 -0.00357 -0.00397 1.92447 A7 1.92844 -0.00024 0.00041 -0.00357 -0.00397 1.92447 A8 1.92844 -0.00024 0.00041 -0.00357 -0.00397 1.92447 A9 2.05497 0.00396 0.01638 0.02378 0.03979 2.09476 A10 1.65383 -0.00487 -0.02420 -0.01864 -0.04329 1.61054 A11 1.92844 -0.00024 0.00041 -0.00357 -0.00397 1.92447 A12 1.92844 -0.00024 0.00041 -0.00357 -0.00397 1.92447 A13 1.48776 0.00487 0.02420 0.01864 0.04329 1.53106 A14 1.48776 0.00487 0.02420 0.01864 0.04329 1.53106 D1 1.98899 -0.00249 -0.01113 -0.01315 -0.02388 1.96511 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.98899 0.00249 0.01113 0.01315 0.02388 -1.96511 D4 -1.98899 0.00249 0.01113 0.01315 0.02388 -1.96511 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 1.98899 -0.00249 -0.01113 -0.01315 -0.02388 1.96511 D7 1.98899 -0.00249 -0.01113 -0.01315 -0.02388 1.96511 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -1.98899 0.00249 0.01113 0.01315 0.02388 -1.96511 D10 -1.98899 0.00249 0.01113 0.01315 0.02388 -1.96511 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 1.98899 -0.00249 -0.01113 -0.01315 -0.02388 1.96511 Item Value Threshold Converged? Maximum Force 0.004874 0.000015 NO RMS Force 0.003051 0.000010 NO Maximum Displacement 0.098668 0.000060 NO RMS Displacement 0.032766 0.000040 NO Predicted change in Energy=-1.216926D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 -1.712870 0.000000 2 13 0 0.000000 1.712870 0.000000 3 17 0 -1.809210 -2.756978 0.000000 4 17 0 1.809210 2.756978 0.000000 5 35 0 0.000000 0.000000 -1.782328 6 35 0 0.000000 0.000000 1.782328 7 17 0 1.809210 -2.756978 0.000000 8 17 0 -1.809210 2.756978 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.425740 0.000000 3 Cl 2.088876 4.822114 0.000000 4 Cl 4.822114 2.088876 6.595201 0.000000 5 Br 2.471967 2.471967 3.748448 3.748448 0.000000 6 Br 2.471967 2.471967 3.748448 3.748448 3.564657 7 Cl 2.088876 4.822114 3.618420 5.513957 3.748448 8 Cl 4.822114 2.088876 5.513957 3.618420 3.748448 6 7 8 6 Br 0.000000 7 Cl 3.748448 0.000000 8 Cl 3.748448 6.595201 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Omega: Change in point group or standard orientation. Old FWG=D02H [C2(Al1.Al1),C2'(Br1.Br1),SG'(Cl4)] New FWG=D02H [C2(Al1.Al1),C2"(Br1.Br1),SG"(Cl4)] Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.712870 0.000000 0.000000 2 13 0 -1.712870 0.000000 0.000000 3 17 0 2.756978 1.809210 0.000000 4 17 0 -2.756978 -1.809210 0.000000 5 35 0 0.000000 0.000000 1.782328 6 35 0 0.000000 0.000000 -1.782328 7 17 0 2.756978 -1.809210 0.000000 8 17 0 -2.756978 1.809210 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5268509 0.3009368 0.2933295 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 753.0298554816 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 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= 7.52D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mh4512\Desktop\3rdyearlab\Project Day 1\iso 4\HM_Al2Cl4Br2_iso_opt_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707107 -0.707107 0.000000 0.000000 Ang= -90.00 deg. Initial guess orbital symmetries: Occupied (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (B2U) (AG) (B1G) (AG) (B3U) (B1U) (B2G) (AG) (B3U) (B1G) (B2U) (AG) (B3U) (B1U) (AG) (B2U) (B1G) (B3U) (AG) (B2G) (AG) (B2U) (B3U) (B1G) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) 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 symmetry-blocked form, NReq=33987120. 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) = -2352.40604080 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0097 8 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=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 -0.002779990 0.000000000 2 13 0.000000000 0.002779990 0.000000000 3 17 -0.002201553 -0.000259919 0.000000000 4 17 0.002201553 0.000259919 0.000000000 5 35 0.000000000 0.000000000 -0.002419485 6 35 0.000000000 0.000000000 0.002419485 7 17 0.002201553 -0.000259919 0.000000000 8 17 -0.002201553 0.000259919 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002779990 RMS 0.001396753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002036719 RMS 0.001169970 Search for a local minimum. Step number 9 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -1.57D-03 DEPred=-1.22D-03 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.45D-01 DXNew= 1.9137D+00 4.3510D-01 Trust test= 1.29D+00 RLast= 1.45D-01 DXMaxT set to 1.14D+00 ITU= 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06524 0.10783 0.11574 0.16660 0.17086 Eigenvalues --- 0.17086 0.17086 0.19086 0.19086 0.19086 Eigenvalues --- 0.19086 0.19527 0.20255 0.20663 0.24314 Eigenvalues --- 1.20847 1.24571 1.32999 RFO step: Lambda=-1.16767765D-04 EMin= 6.52407516D-02 Quartic linear search produced a step of 0.50271. Iteration 1 RMS(Cart)= 0.01499415 RMS(Int)= 0.00018280 Iteration 2 RMS(Cart)= 0.00009742 RMS(Int)= 0.00015358 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00015358 ClnCor: largest displacement from symmetrization is 9.88D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94740 0.00204 0.00379 0.00413 0.00792 3.95533 R2 4.67134 0.00202 0.01856 0.01190 0.03047 4.70181 R3 4.67134 0.00202 0.01856 0.01190 0.03047 4.70181 R4 3.94740 0.00204 0.00379 0.00413 0.00792 3.95533 R5 3.94740 0.00204 0.00379 0.00413 0.00792 3.95533 R6 4.67134 0.00202 0.01856 0.01190 0.03047 4.70181 R7 4.67134 0.00202 0.01856 0.01190 0.03047 4.70181 R8 3.94740 0.00204 0.00379 0.00413 0.00792 3.95533 A1 1.92447 -0.00039 -0.00199 -0.00211 -0.00436 1.92011 A2 1.92447 -0.00039 -0.00199 -0.00211 -0.00436 1.92011 A3 2.09476 0.00165 0.02000 0.00180 0.02174 2.11650 A4 1.61054 -0.00070 -0.02176 0.00801 -0.01390 1.59663 A5 1.92447 -0.00039 -0.00199 -0.00211 -0.00436 1.92011 A6 1.92447 -0.00039 -0.00199 -0.00211 -0.00436 1.92011 A7 1.92447 -0.00039 -0.00199 -0.00211 -0.00436 1.92011 A8 1.92447 -0.00039 -0.00199 -0.00211 -0.00436 1.92011 A9 2.09476 0.00165 0.02000 0.00180 0.02174 2.11650 A10 1.61054 -0.00070 -0.02176 0.00801 -0.01390 1.59663 A11 1.92447 -0.00039 -0.00199 -0.00211 -0.00436 1.92011 A12 1.92447 -0.00039 -0.00199 -0.00211 -0.00436 1.92011 A13 1.53106 0.00070 0.02176 -0.00801 0.01390 1.54496 A14 1.53106 0.00070 0.02176 -0.00801 0.01390 1.54496 D1 1.96511 -0.00080 -0.01201 0.00063 -0.01122 1.95389 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.96511 0.00080 0.01201 -0.00063 0.01122 -1.95389 D4 -1.96511 0.00080 0.01201 -0.00063 0.01122 -1.95389 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 1.96511 -0.00080 -0.01201 0.00063 -0.01122 1.95389 D7 1.96511 -0.00080 -0.01201 0.00063 -0.01122 1.95389 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -1.96511 0.00080 0.01201 -0.00063 0.01122 -1.95389 D10 -1.96511 0.00080 0.01201 -0.00063 0.01122 -1.95389 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 1.96511 -0.00080 -0.01201 0.00063 -0.01122 1.95389 Item Value Threshold Converged? Maximum Force 0.002037 0.000015 NO RMS Force 0.001170 0.000010 NO Maximum Displacement 0.044595 0.000060 NO RMS Displacement 0.015000 0.000040 NO Predicted change in Energy=-2.450263D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 -1.736469 0.000000 2 13 0 0.000000 1.736469 0.000000 3 17 0 -1.824104 -2.762909 0.000000 4 17 0 1.824104 2.762909 0.000000 5 35 0 0.000000 0.000000 -1.781926 6 35 0 0.000000 0.000000 1.781926 7 17 0 1.824104 -2.762909 0.000000 8 17 0 -1.824104 2.762909 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.472937 0.000000 3 Cl 2.093068 4.855075 0.000000 4 Cl 4.855075 2.093068 6.621486 0.000000 5 Br 2.488088 2.488088 3.759824 3.759824 0.000000 6 Br 2.488088 2.488088 3.759824 3.759824 3.563852 7 Cl 2.093068 4.855075 3.648208 5.525817 3.759824 8 Cl 4.855075 2.093068 5.525817 3.648208 3.759824 6 7 8 6 Br 0.000000 7 Cl 3.759824 0.000000 8 Cl 3.759824 6.621486 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.736469 0.000000 0.000000 2 13 0 -1.736469 0.000000 0.000000 3 17 0 2.762909 1.824104 0.000000 4 17 0 -2.762909 -1.824104 0.000000 5 35 0 0.000000 0.000000 1.781926 6 35 0 0.000000 0.000000 -1.781926 7 17 0 2.762909 -1.824104 0.000000 8 17 0 -2.762909 1.824104 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5228486 0.2980017 0.2918482 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 749.6647196517 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 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= 7.88D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mh4512\Desktop\3rdyearlab\Project Day 1\iso 4\HM_Al2Cl4Br2_iso_opt_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (AG) (B2U) (B1G) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) 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 symmetry-blocked form, NReq=33987120. 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) = -2352.40631127 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0097 8 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=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 -0.000177338 0.000000000 2 13 0.000000000 0.000177338 0.000000000 3 17 -0.000274500 0.000142924 0.000000000 4 17 0.000274500 -0.000142924 0.000000000 5 35 0.000000000 0.000000000 -0.000529396 6 35 0.000000000 0.000000000 0.000529396 7 17 0.000274500 0.000142924 0.000000000 8 17 -0.000274500 -0.000142924 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000529396 RMS 0.000204789 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000500855 RMS 0.000256049 Search for a local minimum. Step number 10 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 9 10 DE= -2.70D-04 DEPred=-2.45D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 8.27D-02 DXNew= 1.9137D+00 2.4812D-01 Trust test= 1.10D+00 RLast= 8.27D-02 DXMaxT set to 1.14D+00 ITU= 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05885 0.10226 0.11574 0.16797 0.17086 Eigenvalues --- 0.17086 0.17086 0.18189 0.18963 0.18963 Eigenvalues --- 0.18963 0.18963 0.20387 0.20741 0.24816 Eigenvalues --- 1.21363 1.24455 1.32999 RFO step: Lambda=-9.94900665D-06 EMin= 5.88466122D-02 Quartic linear search produced a step of 0.08614. Iteration 1 RMS(Cart)= 0.00271597 RMS(Int)= 0.00000384 Iteration 2 RMS(Cart)= 0.00000365 RMS(Int)= 0.00000331 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000331 ClnCor: largest displacement from symmetrization is 4.52D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95533 0.00017 0.00068 0.00034 0.00102 3.95635 R2 4.70181 0.00015 0.00262 0.00101 0.00363 4.70544 R3 4.70181 0.00015 0.00262 0.00101 0.00363 4.70544 R4 3.95533 0.00017 0.00068 0.00034 0.00102 3.95635 R5 3.95533 0.00017 0.00068 0.00034 0.00102 3.95635 R6 4.70181 0.00015 0.00262 0.00101 0.00363 4.70544 R7 4.70181 0.00015 0.00262 0.00101 0.00363 4.70544 R8 3.95533 0.00017 0.00068 0.00034 0.00102 3.95635 A1 1.92011 -0.00025 -0.00038 -0.00099 -0.00137 1.91874 A2 1.92011 -0.00025 -0.00038 -0.00099 -0.00137 1.91874 A3 2.11650 0.00050 0.00187 0.00131 0.00318 2.11968 A4 1.59663 0.00047 -0.00120 0.00305 0.00185 1.59848 A5 1.92011 -0.00025 -0.00038 -0.00099 -0.00137 1.91874 A6 1.92011 -0.00025 -0.00038 -0.00099 -0.00137 1.91874 A7 1.92011 -0.00025 -0.00038 -0.00099 -0.00137 1.91874 A8 1.92011 -0.00025 -0.00038 -0.00099 -0.00137 1.91874 A9 2.11650 0.00050 0.00187 0.00131 0.00318 2.11968 A10 1.59663 0.00047 -0.00120 0.00305 0.00185 1.59848 A11 1.92011 -0.00025 -0.00038 -0.00099 -0.00137 1.91874 A12 1.92011 -0.00025 -0.00038 -0.00099 -0.00137 1.91874 A13 1.54496 -0.00047 0.00120 -0.00305 -0.00185 1.54311 A14 1.54496 -0.00047 0.00120 -0.00305 -0.00185 1.54311 D1 1.95389 -0.00012 -0.00097 -0.00002 -0.00098 1.95291 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.95389 0.00012 0.00097 0.00002 0.00098 -1.95291 D4 -1.95389 0.00012 0.00097 0.00002 0.00098 -1.95291 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 1.95389 -0.00012 -0.00097 -0.00002 -0.00098 1.95291 D7 1.95389 -0.00012 -0.00097 -0.00002 -0.00098 1.95291 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -1.95389 0.00012 0.00097 0.00002 0.00098 -1.95291 D10 -1.95389 0.00012 0.00097 0.00002 0.00098 -1.95291 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 1.95389 -0.00012 -0.00097 -0.00002 -0.00098 1.95291 Item Value Threshold Converged? Maximum Force 0.000501 0.000015 NO RMS Force 0.000256 0.000010 NO Maximum Displacement 0.005633 0.000060 NO RMS Displacement 0.002718 0.000040 NO Predicted change in Energy=-6.596683D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 -1.736162 0.000000 2 13 0 0.000000 1.736162 0.000000 3 17 0 -1.826206 -2.759963 0.000000 4 17 0 1.826206 2.759963 0.000000 5 35 0 0.000000 0.000000 -1.784907 6 35 0 0.000000 0.000000 1.784907 7 17 0 1.826206 -2.759963 0.000000 8 17 0 -1.826206 2.759963 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.472324 0.000000 3 Cl 2.093609 4.852852 0.000000 4 Cl 4.852852 2.093609 6.618890 0.000000 5 Br 2.490010 2.490010 3.760095 3.760095 0.000000 6 Br 2.490010 2.490010 3.760095 3.760095 3.569813 7 Cl 2.093609 4.852852 3.652413 5.519926 3.760095 8 Cl 4.852852 2.093609 5.519926 3.652413 3.760095 6 7 8 6 Br 0.000000 7 Cl 3.760095 0.000000 8 Cl 3.760095 6.618890 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.736162 0.000000 0.000000 2 13 0 -1.736162 0.000000 0.000000 3 17 0 2.759963 1.826206 0.000000 4 17 0 -2.759963 -1.826206 0.000000 5 35 0 0.000000 0.000000 1.784907 6 35 0 0.000000 0.000000 -1.784907 7 17 0 2.759963 -1.826206 0.000000 8 17 0 -2.759963 1.826206 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5213645 0.2982232 0.2919586 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 749.5548039037 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 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= 7.87D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mh4512\Desktop\3rdyearlab\Project Day 1\iso 4\HM_Al2Cl4Br2_iso_opt_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) Keep R1 ints in memory in symmetry-blocked form, NReq=33987120. 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) = -2352.40632027 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0097 8 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=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 -0.000033804 0.000000000 2 13 0.000000000 0.000033804 0.000000000 3 17 -0.000044700 0.000170949 0.000000000 4 17 0.000044700 -0.000170949 0.000000000 5 35 0.000000000 0.000000000 -0.000019447 6 35 0.000000000 0.000000000 0.000019447 7 17 0.000044700 0.000170949 0.000000000 8 17 -0.000044700 -0.000170949 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170949 RMS 0.000073009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000329571 RMS 0.000150428 Search for a local minimum. Step number 11 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -9.00D-06 DEPred=-6.60D-06 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-02 DXNew= 1.9137D+00 3.1976D-02 Trust test= 1.36D+00 RLast= 1.07D-02 DXMaxT set to 1.14D+00 ITU= 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.05299 0.10560 0.11574 0.14224 0.16795 Eigenvalues --- 0.17086 0.17086 0.17086 0.18973 0.18973 Eigenvalues --- 0.18973 0.18973 0.20384 0.20741 0.22554 Eigenvalues --- 1.21354 1.24496 1.32999 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-2.08804848D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.54668 -0.54668 Iteration 1 RMS(Cart)= 0.00308135 RMS(Int)= 0.00000203 Iteration 2 RMS(Cart)= 0.00000237 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 ClnCor: largest displacement from symmetrization is 7.50D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95635 -0.00004 0.00056 -0.00044 0.00012 3.95647 R2 4.70544 -0.00010 0.00199 -0.00130 0.00068 4.70612 R3 4.70544 -0.00010 0.00199 -0.00130 0.00068 4.70612 R4 3.95635 -0.00004 0.00056 -0.00044 0.00012 3.95647 R5 3.95635 -0.00004 0.00056 -0.00044 0.00012 3.95647 R6 4.70544 -0.00010 0.00199 -0.00130 0.00068 4.70612 R7 4.70544 -0.00010 0.00199 -0.00130 0.00068 4.70612 R8 3.95635 -0.00004 0.00056 -0.00044 0.00012 3.95647 A1 1.91874 -0.00015 -0.00075 -0.00062 -0.00137 1.91737 A2 1.91874 -0.00015 -0.00075 -0.00062 -0.00137 1.91737 A3 2.11968 0.00033 0.00174 0.00158 0.00332 2.12300 A4 1.59848 0.00025 0.00101 0.00059 0.00160 1.60008 A5 1.91874 -0.00015 -0.00075 -0.00062 -0.00137 1.91737 A6 1.91874 -0.00015 -0.00075 -0.00062 -0.00137 1.91737 A7 1.91874 -0.00015 -0.00075 -0.00062 -0.00137 1.91737 A8 1.91874 -0.00015 -0.00075 -0.00062 -0.00137 1.91737 A9 2.11968 0.00033 0.00174 0.00158 0.00332 2.12300 A10 1.59848 0.00025 0.00101 0.00059 0.00160 1.60008 A11 1.91874 -0.00015 -0.00075 -0.00062 -0.00137 1.91737 A12 1.91874 -0.00015 -0.00075 -0.00062 -0.00137 1.91737 A13 1.54311 -0.00025 -0.00101 -0.00059 -0.00160 1.54151 A14 1.54311 -0.00025 -0.00101 -0.00059 -0.00160 1.54151 D1 1.95291 -0.00009 -0.00054 -0.00054 -0.00108 1.95183 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.95291 0.00009 0.00054 0.00054 0.00108 -1.95183 D4 -1.95291 0.00009 0.00054 0.00054 0.00108 -1.95183 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 1.95291 -0.00009 -0.00054 -0.00054 -0.00108 1.95183 D7 1.95291 -0.00009 -0.00054 -0.00054 -0.00108 1.95183 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -1.95291 0.00009 0.00054 0.00054 0.00108 -1.95183 D10 -1.95291 0.00009 0.00054 0.00054 0.00108 -1.95183 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 1.95291 -0.00009 -0.00054 -0.00054 -0.00108 1.95183 Item Value Threshold Converged? Maximum Force 0.000330 0.000015 NO RMS Force 0.000150 0.000010 NO Maximum Displacement 0.007904 0.000060 NO RMS Displacement 0.003082 0.000040 NO Predicted change in Energy=-2.982908D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 -1.734986 0.000000 2 13 0 0.000000 1.734986 0.000000 3 17 0 -1.827960 -2.755780 0.000000 4 17 0 1.827960 2.755780 0.000000 5 35 0 0.000000 0.000000 -1.786552 6 35 0 0.000000 0.000000 1.786552 7 17 0 1.827960 -2.755780 0.000000 8 17 0 -1.827960 2.755780 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.469971 0.000000 3 Cl 2.093671 4.848548 0.000000 4 Cl 4.848548 2.093671 6.613853 0.000000 5 Br 2.490370 2.490370 3.758661 3.758661 0.000000 6 Br 2.490370 2.490370 3.758661 3.758661 3.573104 7 Cl 2.093671 4.848548 3.655920 5.511561 3.758661 8 Cl 4.848548 2.093671 5.511561 3.655920 3.758661 6 7 8 6 Br 0.000000 7 Cl 3.758661 0.000000 8 Cl 3.758661 6.613853 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.734986 0.000000 0.000000 2 13 0 -1.734986 0.000000 0.000000 3 17 0 2.755780 1.827960 0.000000 4 17 0 -2.755780 -1.827960 0.000000 5 35 0 0.000000 0.000000 1.786552 6 35 0 0.000000 0.000000 -1.786552 7 17 0 2.755780 -1.827960 0.000000 8 17 0 -2.755780 1.827960 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5203853 0.2986727 0.2923842 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 749.7233511517 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 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= 7.83D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mh4512\Desktop\3rdyearlab\Project Day 1\iso 4\HM_Al2Cl4Br2_iso_opt_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) Keep R1 ints in memory in symmetry-blocked form, NReq=33987120. 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) = -2352.40632422 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0097 8 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=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000054183 0.000000000 2 13 0.000000000 -0.000054183 0.000000000 3 17 0.000032948 0.000096709 0.000000000 4 17 -0.000032948 -0.000096709 0.000000000 5 35 0.000000000 0.000000000 0.000148250 6 35 0.000000000 0.000000000 -0.000148250 7 17 -0.000032948 0.000096709 0.000000000 8 17 0.000032948 -0.000096709 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148250 RMS 0.000061773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139425 RMS 0.000076658 Search for a local minimum. Step number 12 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -3.95D-06 DEPred=-2.98D-06 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 7.66D-03 DXNew= 1.9137D+00 2.2971D-02 Trust test= 1.33D+00 RLast= 7.66D-03 DXMaxT set to 1.14D+00 ITU= 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.05413 0.08594 0.11574 0.13128 0.16793 Eigenvalues --- 0.17086 0.17086 0.17086 0.18981 0.18981 Eigenvalues --- 0.18981 0.18981 0.20383 0.20414 0.20742 Eigenvalues --- 1.21338 1.24523 1.32999 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-6.20162368D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.30251 -2.00390 0.70139 Iteration 1 RMS(Cart)= 0.00240658 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000067 RMS(Int)= 0.00000026 ClnCor: largest displacement from symmetrization is 1.32D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95647 -0.00008 -0.00056 0.00020 -0.00037 3.95610 R2 4.70612 -0.00014 -0.00166 -0.00025 -0.00191 4.70421 R3 4.70612 -0.00014 -0.00166 -0.00025 -0.00191 4.70421 R4 3.95647 -0.00008 -0.00056 0.00020 -0.00037 3.95610 R5 3.95647 -0.00008 -0.00056 0.00020 -0.00037 3.95610 R6 4.70612 -0.00014 -0.00166 -0.00025 -0.00191 4.70421 R7 4.70612 -0.00014 -0.00166 -0.00025 -0.00191 4.70421 R8 3.95647 -0.00008 -0.00056 0.00020 -0.00037 3.95610 A1 1.91737 -0.00006 -0.00082 0.00002 -0.00081 1.91656 A2 1.91737 -0.00006 -0.00082 0.00002 -0.00081 1.91656 A3 2.12300 0.00013 0.00210 -0.00017 0.00193 2.12493 A4 1.60008 0.00008 0.00079 0.00020 0.00099 1.60107 A5 1.91737 -0.00006 -0.00082 0.00002 -0.00081 1.91656 A6 1.91737 -0.00006 -0.00082 0.00002 -0.00081 1.91656 A7 1.91737 -0.00006 -0.00082 0.00002 -0.00081 1.91656 A8 1.91737 -0.00006 -0.00082 0.00002 -0.00081 1.91656 A9 2.12300 0.00013 0.00210 -0.00017 0.00193 2.12493 A10 1.60008 0.00008 0.00079 0.00020 0.00099 1.60107 A11 1.91737 -0.00006 -0.00082 0.00002 -0.00081 1.91656 A12 1.91737 -0.00006 -0.00082 0.00002 -0.00081 1.91656 A13 1.54151 -0.00008 -0.00079 -0.00020 -0.00099 1.54053 A14 1.54151 -0.00008 -0.00079 -0.00020 -0.00099 1.54053 D1 1.95183 -0.00004 -0.00072 0.00010 -0.00062 1.95121 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.95183 0.00004 0.00072 -0.00010 0.00062 -1.95121 D4 -1.95183 0.00004 0.00072 -0.00010 0.00062 -1.95121 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 1.95183 -0.00004 -0.00072 0.00010 -0.00062 1.95121 D7 1.95183 -0.00004 -0.00072 0.00010 -0.00062 1.95121 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -1.95183 0.00004 0.00072 -0.00010 0.00062 -1.95121 D10 -1.95183 0.00004 0.00072 -0.00010 0.00062 -1.95121 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 1.95183 -0.00004 -0.00072 0.00010 -0.00062 1.95121 Item Value Threshold Converged? Maximum Force 0.000139 0.000015 NO RMS Force 0.000077 0.000010 NO Maximum Displacement 0.006507 0.000060 NO RMS Displacement 0.002407 0.000040 NO Predicted change in Energy=-8.228391D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 -1.733401 0.000000 2 13 0 0.000000 1.733401 0.000000 3 17 0 -1.828775 -2.752337 0.000000 4 17 0 1.828775 2.752337 0.000000 5 35 0 0.000000 0.000000 -1.786682 6 35 0 0.000000 0.000000 1.786682 7 17 0 1.828775 -2.752337 0.000000 8 17 0 -1.828775 2.752337 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.466802 0.000000 3 Cl 2.093478 4.844199 0.000000 4 Cl 4.844199 2.093478 6.609018 0.000000 5 Br 2.489360 2.489360 3.756596 3.756596 0.000000 6 Br 2.489360 2.489360 3.756596 3.756596 3.573364 7 Cl 2.093478 4.844199 3.657551 5.504674 3.756596 8 Cl 4.844199 2.093478 5.504674 3.657551 3.756596 6 7 8 6 Br 0.000000 7 Cl 3.756596 0.000000 8 Cl 3.756596 6.609018 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.733401 0.000000 0.000000 2 13 0 -1.733401 0.000000 0.000000 3 17 0 2.752337 1.828775 0.000000 4 17 0 -2.752337 -1.828775 0.000000 5 35 0 0.000000 0.000000 1.786682 6 35 0 0.000000 0.000000 -1.786682 7 17 0 2.752337 -1.828775 0.000000 8 17 0 -2.752337 1.828775 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201227 0.2991204 0.2928715 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 750.0246822738 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 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= 7.79D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\mh4512\Desktop\3rdyearlab\Project Day 1\iso 4\HM_Al2Cl4Br2_iso_opt_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) Keep R1 ints in memory in symmetry-blocked form, NReq=33987120. 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) = -2352.40632551 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0097 8 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=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000002343 0.000000000 2 13 0.000000000 -0.000002343 0.000000000 3 17 -0.000001280 -0.000000418 0.000000000 4 17 0.000001280 0.000000418 0.000000000 5 35 0.000000000 0.000000000 0.000005475 6 35 0.000000000 0.000000000 -0.000005475 7 17 0.000001280 -0.000000418 0.000000000 8 17 -0.000001280 0.000000418 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005475 RMS 0.000001805 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002848 RMS 0.000001427 Search for a local minimum. Step number 13 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 DE= -1.29D-06 DEPred=-8.23D-07 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 5.89D-03 DXNew= 1.9137D+00 1.7678D-02 Trust test= 1.56D+00 RLast= 5.89D-03 DXMaxT set to 1.14D+00 ITU= 1 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.05546 0.07111 0.11574 0.12620 0.16792 Eigenvalues --- 0.17086 0.17086 0.17086 0.18986 0.18986 Eigenvalues --- 0.18986 0.18986 0.19052 0.20382 0.20742 Eigenvalues --- 1.21317 1.24532 1.32999 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: 1.00778 -0.01355 0.00392 0.00186 Iteration 1 RMS(Cart)= 0.00001451 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.94D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95610 0.00000 -0.00001 0.00001 0.00001 3.95611 R2 4.70421 0.00000 -0.00003 0.00000 -0.00003 4.70418 R3 4.70421 0.00000 -0.00003 0.00000 -0.00003 4.70418 R4 3.95610 0.00000 -0.00001 0.00001 0.00001 3.95611 R5 3.95610 0.00000 -0.00001 0.00001 0.00001 3.95611 R6 4.70421 0.00000 -0.00003 0.00000 -0.00003 4.70418 R7 4.70421 0.00000 -0.00003 0.00000 -0.00003 4.70418 R8 3.95610 0.00000 -0.00001 0.00001 0.00001 3.95611 A1 1.91656 0.00000 0.00000 0.00000 0.00000 1.91656 A2 1.91656 0.00000 0.00000 0.00000 0.00000 1.91656 A3 2.12493 0.00000 -0.00001 0.00001 0.00000 2.12494 A4 1.60107 0.00000 0.00000 -0.00002 -0.00002 1.60105 A5 1.91656 0.00000 0.00000 0.00000 0.00000 1.91656 A6 1.91656 0.00000 0.00000 0.00000 0.00000 1.91656 A7 1.91656 0.00000 0.00000 0.00000 0.00000 1.91656 A8 1.91656 0.00000 0.00000 0.00000 0.00000 1.91656 A9 2.12493 0.00000 -0.00001 0.00001 0.00000 2.12494 A10 1.60107 0.00000 0.00000 -0.00002 -0.00002 1.60105 A11 1.91656 0.00000 0.00000 0.00000 0.00000 1.91656 A12 1.91656 0.00000 0.00000 0.00000 0.00000 1.91656 A13 1.54053 0.00000 0.00000 0.00002 0.00002 1.54055 A14 1.54053 0.00000 0.00000 0.00002 0.00002 1.54055 D1 1.95121 0.00000 0.00000 -0.00001 0.00000 1.95121 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.95121 0.00000 0.00000 0.00001 0.00000 -1.95121 D4 -1.95121 0.00000 0.00000 0.00001 0.00000 -1.95121 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 1.95121 0.00000 0.00000 -0.00001 0.00000 1.95121 D7 1.95121 0.00000 0.00000 -0.00001 0.00000 1.95121 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -1.95121 0.00000 0.00000 0.00001 0.00000 -1.95121 D10 -1.95121 0.00000 0.00000 0.00001 0.00000 -1.95121 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 1.95121 0.00000 0.00000 -0.00001 0.00000 1.95121 Item Value Threshold Converged? Maximum Force 0.000003 0.000015 YES RMS Force 0.000001 0.000010 YES Maximum Displacement 0.000054 0.000060 YES RMS Displacement 0.000015 0.000040 YES Predicted change in Energy=-2.696219D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.0935 -DE/DX = 0.0 ! ! R2 R(1,5) 2.4894 -DE/DX = 0.0 ! ! R3 R(1,6) 2.4894 -DE/DX = 0.0 ! ! R4 R(1,7) 2.0935 -DE/DX = 0.0 ! ! R5 R(2,4) 2.0935 -DE/DX = 0.0 ! ! R6 R(2,5) 2.4894 -DE/DX = 0.0 ! ! R7 R(2,6) 2.4894 -DE/DX = 0.0 ! ! R8 R(2,8) 2.0935 -DE/DX = 0.0 ! ! A1 A(3,1,5) 109.8107 -DE/DX = 0.0 ! ! A2 A(3,1,6) 109.8107 -DE/DX = 0.0 ! ! A3 A(3,1,7) 121.7496 -DE/DX = 0.0 ! ! A4 A(5,1,6) 91.7344 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.8107 -DE/DX = 0.0 ! ! A6 A(6,1,7) 109.8107 -DE/DX = 0.0 ! ! A7 A(4,2,5) 109.8107 -DE/DX = 0.0 ! ! A8 A(4,2,6) 109.8107 -DE/DX = 0.0 ! ! A9 A(4,2,8) 121.7496 -DE/DX = 0.0 ! ! A10 A(5,2,6) 91.7344 -DE/DX = 0.0 ! ! A11 A(5,2,8) 109.8107 -DE/DX = 0.0 ! ! A12 A(6,2,8) 109.8107 -DE/DX = 0.0 ! ! A13 A(1,5,2) 88.2656 -DE/DX = 0.0 ! ! A14 A(1,6,2) 88.2656 -DE/DX = 0.0 ! ! D1 D(3,1,5,2) 111.7962 -DE/DX = 0.0 ! ! D2 D(6,1,5,2) 0.0 -DE/DX = 0.0 ! ! D3 D(7,1,5,2) -111.7962 -DE/DX = 0.0 ! ! D4 D(3,1,6,2) -111.7962 -DE/DX = 0.0 ! ! D5 D(5,1,6,2) 0.0 -DE/DX = 0.0 ! ! D6 D(7,1,6,2) 111.7962 -DE/DX = 0.0 ! ! D7 D(4,2,5,1) 111.7962 -DE/DX = 0.0 ! ! D8 D(6,2,5,1) 0.0 -DE/DX = 0.0 ! ! D9 D(8,2,5,1) -111.7962 -DE/DX = 0.0 ! ! D10 D(4,2,6,1) -111.7962 -DE/DX = 0.0 ! ! D11 D(5,2,6,1) 0.0 -DE/DX = 0.0 ! ! D12 D(8,2,6,1) 111.7962 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 -1.733401 0.000000 2 13 0 0.000000 1.733401 0.000000 3 17 0 -1.828775 -2.752337 0.000000 4 17 0 1.828775 2.752337 0.000000 5 35 0 0.000000 0.000000 -1.786682 6 35 0 0.000000 0.000000 1.786682 7 17 0 1.828775 -2.752337 0.000000 8 17 0 -1.828775 2.752337 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.466802 0.000000 3 Cl 2.093478 4.844199 0.000000 4 Cl 4.844199 2.093478 6.609018 0.000000 5 Br 2.489360 2.489360 3.756596 3.756596 0.000000 6 Br 2.489360 2.489360 3.756596 3.756596 3.573364 7 Cl 2.093478 4.844199 3.657551 5.504674 3.756596 8 Cl 4.844199 2.093478 5.504674 3.657551 3.756596 6 7 8 6 Br 0.000000 7 Cl 3.756596 0.000000 8 Cl 3.756596 6.609018 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.733401 0.000000 0.000000 2 13 0 -1.733401 0.000000 0.000000 3 17 0 2.752337 1.828775 0.000000 4 17 0 -2.752337 -1.828775 0.000000 5 35 0 0.000000 0.000000 1.786682 6 35 0 0.000000 0.000000 -1.786682 7 17 0 2.752337 -1.828775 0.000000 8 17 0 -2.752337 1.828775 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201227 0.2991204 0.2928715 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (B3U) (B1U) (B3U) (AG) (B2G) (B2U) (B1G) (AG) (B2G) (B3U) (B1U) (B2U) (AG) (B1G) (B3U) (AG) (B1G) (B2U) (AG) (B3G) (B3U) (AU) (B3U) (B2G) (B1U) (B3G) (AG) (AU) (B2U) (B1G) (AG) (B1U) (B3U) (B2G) (B3G) (B2U) (B3U) (AG) (B1G) (B2U) (B2G) (B1U) (B3U) (B2U) (AG) (B1G) (B3U) (AU) (B2U) (B3G) (B1G) (B2G) (B1U) (AG) (B3U) (B2U) (B1G) (B1U) (B2G) (AU) (B3G) (AG) (B3U) (AG) (B3U) (B1G) (B2U) (B1U) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.53735-101.53734-101.53733-101.53733 -56.15907 Alpha occ. eigenvalues -- -56.15907 -9.47113 -9.47111 -9.47109 -9.47109 Alpha occ. eigenvalues -- -7.23077 -7.23077 -7.23075 -7.23075 -7.22606 Alpha occ. eigenvalues -- -7.22605 -7.22603 -7.22603 -7.22587 -7.22585 Alpha occ. eigenvalues -- -7.22585 -7.22584 -4.24816 -4.24815 -2.80226 Alpha occ. eigenvalues -- -2.80226 -2.80143 -2.80143 -2.79926 -2.79925 Alpha occ. eigenvalues -- -0.85443 -0.84201 -0.83147 -0.83134 -0.83025 Alpha occ. eigenvalues -- -0.82361 -0.49395 -0.48452 -0.43059 -0.42575 Alpha occ. eigenvalues -- -0.41812 -0.40559 -0.40316 -0.38053 -0.37062 Alpha occ. eigenvalues -- -0.36916 -0.35834 -0.35662 -0.35471 -0.34942 Alpha occ. eigenvalues -- -0.34690 -0.34239 -0.33789 -0.33500 Alpha virt. eigenvalues -- -0.06868 -0.06248 -0.03017 0.01474 0.01664 Alpha virt. eigenvalues -- 0.02758 0.02919 0.04714 0.08946 0.11973 Alpha virt. eigenvalues -- 0.13534 0.14951 0.16251 0.17930 0.18188 Alpha virt. eigenvalues -- 0.21437 0.32016 0.32840 0.32973 0.33801 Alpha virt. eigenvalues -- 0.34031 0.34117 0.34781 0.41250 0.43198 Alpha virt. eigenvalues -- 0.43428 0.43575 0.45081 0.45511 0.46128 Alpha virt. eigenvalues -- 0.48470 0.50127 0.50686 0.53933 0.55140 Alpha virt. eigenvalues -- 0.55991 0.57299 0.59707 0.60596 0.61071 Alpha virt. eigenvalues -- 0.61897 0.62567 0.62890 0.64003 0.67432 Alpha virt. eigenvalues -- 0.68132 0.68425 0.79571 0.84946 0.85003 Alpha virt. eigenvalues -- 0.85079 0.85220 0.85303 0.85404 0.85561 Alpha virt. eigenvalues -- 0.86536 0.89332 0.90276 0.91714 0.92674 Alpha virt. eigenvalues -- 0.94962 0.95380 0.98987 1.01984 1.20465 Alpha virt. eigenvalues -- 1.21259 1.27167 1.27696 19.05614 19.81302 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.303476 -0.036926 0.412312 -0.004220 0.213337 0.213337 2 Al -0.036926 11.303476 -0.004220 0.412312 0.213337 0.213337 3 Cl 0.412312 -0.004220 16.828139 -0.000001 -0.017817 -0.017817 4 Cl -0.004220 0.412312 -0.000001 16.828139 -0.017817 -0.017817 5 Br 0.213337 0.213337 -0.017817 -0.017817 6.815819 -0.047307 6 Br 0.213337 0.213337 -0.017817 -0.017817 -0.047307 6.815819 7 Cl 0.412312 -0.004220 -0.017307 0.000047 -0.017817 -0.017817 8 Cl -0.004220 0.412312 0.000047 -0.017307 -0.017817 -0.017817 7 8 1 Al 0.412312 -0.004220 2 Al -0.004220 0.412312 3 Cl -0.017307 0.000047 4 Cl 0.000047 -0.017307 5 Br -0.017817 -0.017817 6 Br -0.017817 -0.017817 7 Cl 16.828139 -0.000001 8 Cl -0.000001 16.828139 Mulliken charges: 1 1 Al 0.490592 2 Al 0.490592 3 Cl -0.183337 4 Cl -0.183337 5 Br -0.123918 6 Br -0.123918 7 Cl -0.183337 8 Cl -0.183337 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.490592 2 Al 0.490592 3 Cl -0.183337 4 Cl -0.183337 5 Br -0.123918 6 Br -0.123918 7 Cl -0.183337 8 Cl -0.183337 Electronic spatial extent (au): = 3338.6172 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.7093 YY= -114.1695 ZZ= -104.1849 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3547 YY= -2.8149 ZZ= 7.1697 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2991.3808 YYYY= -1154.9609 ZZZZ= -708.6035 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -710.2048 XXZZ= -580.3464 YYZZ= -317.4740 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.500246822738D+02 E-N=-7.084724419955D+03 KE= 2.329846170852D+03 Symmetry AG KE= 6.165032537046D+02 Symmetry B1G KE= 4.348497481503D+02 Symmetry B2G KE= 6.651083082781D+01 Symmetry B3G KE= 4.698314821218D+01 Symmetry AU KE= 4.561554810161D+01 Symmetry B1U KE= 6.739548545583D+01 Symmetry B2U KE= 4.361651712555D+02 Symmetry B3U KE= 6.158229851444D+02 1|1| IMPERIAL COLLEGE-CHWS-140|FOpt|RB3LYP|Gen|Al2Br2Cl4|MH4512|08-Feb -2015|0||# opt=tight b3lyp/gen geom=connectivity pseudo=read gfinput i ntegral=grid=ultrafine||Al2Cl4Br2 optimisation||0,1|Al,0.,-1.733400813 9,0.|Al,0.,1.7334008139,0.|Cl,-1.8287753416,-2.7523370716,0.|Cl,1.8287 753416,2.7523370716,0.|Br,0.,0.,-1.7866822291|Br,0.,0.,1.7866822291|Cl ,1.8287753416,-2.7523370716,0.|Cl,-1.8287753416,2.7523370716,0.||Versi on=EM64W-G09RevD.01|State=1-AG|HF=-2352.4063255|RMSD=3.178e-009|RMSF=1 .805e-006|Dipole=0.,0.,0.|Quadrupole=-2.092835,-3.2376416,5.3304766,0. ,0.,0.|PG=D02H [C2(Al1.Al1),C2"(Br1.Br1),SG"(Cl4)]||@ HERE WE GO...... SLIDING DOWN THE RAZOR BLADE OF LIFE...... TOM LEHRER Job cpu time: 0 days 0 hours 2 minutes 0.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Feb 08 14:01:54 2015.