Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3540. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 03-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\elm111\3rdyearinorganiccomp\Part 2\Isomer 4\elm_isomer_4_o pt.chk Default route: MaxDisk=10GB ------------------------------------------------------------------ # opt(maxcycle=50) b3lyp/gen geom=connectivity pseudo=read gfinput ------------------------------------------------------------------ 1/6=50,14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/6=50,14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/6=50,14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------ Isomer 4 opt ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -1.24594 1.03499 -0.00027 Al 0.29735 -0.5082 0. Cl -1.2459 -0.5082 0. Cl 0.29728 1.03499 0. Cl -2.16063 1.94966 1.82848 Cl 1.21132 -1.42198 -1.82955 Br 1.27244 -1.48367 1.95185 Br -2.22059 2.00927 -1.95294 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5432 estimate D2E/DX2 ! ! R2 R(1,4) 1.5432 estimate D2E/DX2 ! ! R3 R(1,5) 2.24 estimate D2E/DX2 ! ! R4 R(1,8) 2.39 estimate D2E/DX2 ! ! R5 R(2,3) 1.5432 estimate D2E/DX2 ! ! R6 R(2,4) 1.5432 estimate D2E/DX2 ! ! R7 R(2,6) 2.24 estimate D2E/DX2 ! ! R8 R(2,7) 2.39 estimate D2E/DX2 ! ! A1 A(3,1,4) 89.9985 estimate D2E/DX2 ! ! A2 A(3,1,5) 114.0921 estimate D2E/DX2 ! ! A3 A(3,1,8) 114.067 estimate D2E/DX2 ! ! A4 A(4,1,5) 114.0918 estimate D2E/DX2 ! ! A5 A(4,1,8) 114.0758 estimate D2E/DX2 ! ! A6 A(5,1,8) 109.5139 estimate D2E/DX2 ! ! A7 A(3,2,4) 89.9977 estimate D2E/DX2 ! ! A8 A(3,2,6) 114.0807 estimate D2E/DX2 ! ! A9 A(3,2,7) 114.0787 estimate D2E/DX2 ! ! A10 A(4,2,6) 114.0763 estimate D2E/DX2 ! ! A11 A(4,2,7) 114.0896 estimate D2E/DX2 ! ! A12 A(6,2,7) 109.5156 estimate D2E/DX2 ! ! A13 A(1,3,2) 90.0016 estimate D2E/DX2 ! ! A14 A(1,4,2) 90.0022 estimate D2E/DX2 ! ! D1 D(4,1,3,2) -0.01 estimate D2E/DX2 ! ! D2 D(5,1,3,2) -116.5703 estimate D2E/DX2 ! ! D3 D(8,1,3,2) 116.5268 estimate D2E/DX2 ! ! D4 D(3,1,4,2) 0.01 estimate D2E/DX2 ! ! D5 D(5,1,4,2) 116.5706 estimate D2E/DX2 ! ! D6 D(8,1,4,2) -116.5189 estimate D2E/DX2 ! ! D7 D(4,2,3,1) 0.01 estimate D2E/DX2 ! ! D8 D(6,2,3,1) -116.53 estimate D2E/DX2 ! ! D9 D(7,2,3,1) 116.5645 estimate D2E/DX2 ! ! D10 D(3,2,4,1) -0.01 estimate D2E/DX2 ! ! D11 D(6,2,4,1) 116.5339 estimate D2E/DX2 ! ! D12 D(7,2,4,1) -116.5547 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 50 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.245945 1.034990 -0.000270 2 13 0 0.297345 -0.508197 0.000000 3 17 0 -1.245902 -0.508197 0.000000 4 17 0 0.297284 1.034993 0.000000 5 17 0 -2.160632 1.949664 1.828478 6 17 0 1.211316 -1.421976 -1.829554 7 35 0 1.272443 -1.483671 1.951854 8 35 0 -2.220594 2.009274 -1.952943 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.182469 0.000000 3 Cl 1.543187 1.543247 0.000000 4 Cl 1.543229 1.543190 2.182397 0.000000 5 Cl 2.240000 3.927603 3.197052 3.197078 0.000000 6 Cl 3.926969 2.240000 3.196901 3.196782 6.009924 7 Br 4.061616 2.390000 3.332168 3.332318 4.856853 8 Br 2.390000 4.060993 3.331916 3.332104 3.782366 6 7 8 6 Cl 0.000000 7 Br 3.782405 0.000000 8 Br 4.854555 6.296778 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.970480 0.499239 0.000100 2 13 0 -0.970464 -0.498712 0.000100 3 17 0 -0.000029 0.000427 -1.091104 4 17 0 -0.000065 0.000346 1.091294 5 17 0 1.284399 2.717133 0.000179 6 17 0 -1.283000 -2.716802 0.000147 7 35 0 -3.089727 0.606197 -0.000162 8 35 0 3.089087 -0.606929 -0.000163 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7537939 0.2877325 0.2235879 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 8 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 8 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 997.9080842297 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 708 LenP2D= 4510. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.05D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2351.17216667 A.U. after 14 cycles NFock= 14 Conv=0.57D-08 -V/T= 2.0057 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.62141-101.62139-101.52367-101.52365 -56.13810 Alpha occ. eigenvalues -- -56.13804 -9.61157 -9.61151 -9.45565 -9.45562 Alpha occ. eigenvalues -- -7.36500 -7.36499 -7.36455 -7.36444 -7.35858 Alpha occ. eigenvalues -- -7.35852 -7.21531 -7.21529 -7.21079 -7.21078 Alpha occ. eigenvalues -- -7.21066 -7.21064 -4.30067 -4.29962 -2.86094 Alpha occ. eigenvalues -- -2.85738 -2.85645 -2.85305 -2.83636 -2.83566 Alpha occ. eigenvalues -- -1.19055 -1.03445 -0.81883 -0.81356 -0.76990 Alpha occ. eigenvalues -- -0.76282 -0.68111 -0.67146 -0.64739 -0.61946 Alpha occ. eigenvalues -- -0.53106 -0.47292 -0.41924 -0.39228 -0.37701 Alpha occ. eigenvalues -- -0.35392 -0.34148 -0.34053 -0.33318 -0.33222 Alpha occ. eigenvalues -- -0.31499 -0.30875 -0.30555 -0.30553 Alpha virt. eigenvalues -- -0.06340 -0.00725 -0.00456 -0.00315 0.01689 Alpha virt. eigenvalues -- 0.02548 0.04035 0.04969 0.06230 0.07432 Alpha virt. eigenvalues -- 0.10002 0.13820 0.15562 0.15814 0.17107 Alpha virt. eigenvalues -- 0.20536 0.22673 0.24420 0.24486 0.26848 Alpha virt. eigenvalues -- 0.27351 0.27392 0.36814 0.37214 0.39256 Alpha virt. eigenvalues -- 0.40209 0.42525 0.43587 0.45199 0.46622 Alpha virt. eigenvalues -- 0.49444 0.52830 0.53813 0.53913 0.57428 Alpha virt. eigenvalues -- 0.58493 0.58967 0.59617 0.60885 0.64513 Alpha virt. eigenvalues -- 0.66393 0.66956 0.69567 0.70138 0.71289 Alpha virt. eigenvalues -- 0.76999 0.82899 0.84195 0.84840 0.85843 Alpha virt. eigenvalues -- 0.86955 0.87192 0.87889 0.88827 0.93651 Alpha virt. eigenvalues -- 0.95513 0.96346 1.02450 1.04586 1.09726 Alpha virt. eigenvalues -- 1.11949 1.18211 1.21541 1.28991 1.46239 Alpha virt. eigenvalues -- 1.55803 1.68795 1.69953 19.28603 19.50229 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 12.329161 -0.471562 0.318955 0.318922 0.396065 -0.018661 2 Al -0.471562 12.329105 0.318936 0.318947 -0.018647 0.396048 3 Cl 0.318955 0.318936 15.881509 -0.189256 -0.026874 -0.026871 4 Cl 0.318922 0.318947 -0.189256 15.881520 -0.026873 -0.026879 5 Cl 0.396065 -0.018647 -0.026874 -0.026873 16.963844 -0.000055 6 Cl -0.018661 0.396048 -0.026871 -0.026879 -0.000055 16.963895 7 Br -0.015400 0.444664 -0.026428 -0.026416 -0.000183 -0.022622 8 Br 0.444632 -0.015397 -0.026429 -0.026415 -0.022625 -0.000185 7 8 1 Al -0.015400 0.444632 2 Al 0.444664 -0.015397 3 Cl -0.026428 -0.026429 4 Cl -0.026416 -0.026415 5 Cl -0.000183 -0.022625 6 Cl -0.022622 -0.000185 7 Br 6.856114 -0.000053 8 Br -0.000053 6.856177 Mulliken charges: 1 1 Al -0.302111 2 Al -0.302094 3 Cl 0.776458 4 Cl 0.776450 5 Cl -0.264652 6 Cl -0.264670 7 Br -0.209676 8 Br -0.209705 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al -0.302111 2 Al -0.302094 3 Cl 0.776458 4 Cl 0.776450 5 Cl -0.264652 6 Cl -0.264670 7 Br -0.209676 8 Br -0.209705 Electronic spatial extent (au): = 2100.0626 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0017 Y= 0.0028 Z= 0.0006 Tot= 0.0033 Quadrupole moment (field-independent basis, Debye-Ang): XX= -125.6130 YY= -119.3875 ZZ= -95.2898 XY= -3.6227 XZ= -0.0002 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.1829 YY= -5.9574 ZZ= 18.1403 XY= -3.6227 XZ= -0.0002 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0226 YYY= -0.0274 ZZZ= -0.0080 XYY= -0.0177 XXY= -0.0116 XXZ= -0.0023 XZZ= -0.0079 YZZ= -0.0041 YYZ= -0.0063 XYZ= -0.0011 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2480.5759 YYYY= -1468.6426 ZZZZ= -275.0298 XXXY= -141.0275 XXXZ= -0.0012 YYYX= -174.2251 YYYZ= -0.0018 ZZZX= -0.0007 ZZZY= -0.0011 XXYY= -647.7928 XXZZ= -438.0213 YYZZ= -282.2171 XXYZ= -0.0005 YYXZ= -0.0007 ZZXY= -42.2493 N-N= 9.979080842297D+02 E-N=-7.580191647765D+03 KE= 2.337832965828D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 708 LenP2D= 4510. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.723421111 0.723510608 0.006729802 2 13 0.723363235 -0.723508693 -0.006999717 3 17 -0.799064995 -0.799262585 0.000127244 4 17 0.799110414 0.799258294 0.000130256 5 17 0.011928239 -0.011925922 -0.021159519 6 17 -0.011908625 0.011904904 0.021169398 7 35 -0.006673290 0.006680945 -0.012228691 8 35 0.006666134 -0.006657550 0.012231228 ------------------------------------------------------------------- Cartesian Forces: Max 0.799262585 RMS 0.440183533 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.752095295 RMS 0.258966824 Search for a local minimum. Step number 1 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.08882 0.08882 0.10119 0.15436 0.17088 Eigenvalues --- 0.17088 0.18384 0.18384 0.18385 0.18386 Eigenvalues --- 0.19050 0.19422 0.19938 0.25000 2.21018 Eigenvalues --- 2.34769 2.84057 2.84151 RFO step: Lambda=-6.65283604D-01 EMin= 8.88201629D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.662 Iteration 1 RMS(Cart)= 0.04066006 RMS(Int)= 0.00078056 Iteration 2 RMS(Cart)= 0.00111283 RMS(Int)= 0.00005128 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00005128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91620 0.75210 0.00000 0.14197 0.14197 3.05817 R2 2.91628 0.75197 0.00000 0.14198 0.14198 3.05826 R3 4.23299 -0.02701 0.00000 -0.02138 -0.02138 4.21161 R4 4.51645 -0.01544 0.00000 -0.01355 -0.01355 4.50290 R5 2.91631 0.75193 0.00000 0.14198 0.14198 3.05829 R6 2.91621 0.75209 0.00000 0.14197 0.14197 3.05817 R7 4.23299 -0.02700 0.00000 -0.02137 -0.02137 4.21161 R8 4.51645 -0.01545 0.00000 -0.01356 -0.01356 4.50289 A1 1.57077 0.05838 0.00000 0.04263 0.04265 1.61342 A2 1.99128 -0.01480 0.00000 -0.01053 -0.01054 1.98074 A3 1.99084 -0.01368 0.00000 -0.00962 -0.00965 1.98119 A4 1.99128 -0.01481 0.00000 -0.01053 -0.01054 1.98073 A5 1.99100 -0.01369 0.00000 -0.00963 -0.00966 1.98134 A6 1.91138 0.00379 0.00000 0.00174 0.00159 1.91297 A7 1.57076 0.05839 0.00000 0.04263 0.04265 1.61340 A8 1.99108 -0.01479 0.00000 -0.01051 -0.01053 1.98056 A9 1.99105 -0.01370 0.00000 -0.00964 -0.00967 1.98138 A10 1.99101 -0.01479 0.00000 -0.01051 -0.01052 1.98048 A11 1.99124 -0.01371 0.00000 -0.00964 -0.00968 1.98156 A12 1.91141 0.00379 0.00000 0.00174 0.00159 1.91299 A13 1.57082 -0.05838 0.00000 -0.04263 -0.04265 1.52818 A14 1.57083 -0.05839 0.00000 -0.04263 -0.04265 1.52819 D1 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D2 -2.03454 -0.00932 0.00000 -0.00718 -0.00711 -2.04164 D3 2.03378 0.01080 0.00000 0.00838 0.00832 2.04209 D4 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D5 2.03454 0.00932 0.00000 0.00719 0.00711 2.04165 D6 -2.03364 -0.01081 0.00000 -0.00839 -0.00833 -2.04197 D7 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D8 -2.03383 -0.00934 0.00000 -0.00720 -0.00712 -2.04096 D9 2.03443 0.01079 0.00000 0.00837 0.00830 2.04274 D10 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D11 2.03390 0.00934 0.00000 0.00720 0.00712 2.04102 D12 -2.03426 -0.01080 0.00000 -0.00838 -0.00832 -2.04258 Item Value Threshold Converged? Maximum Force 0.752095 0.000450 NO RMS Force 0.258967 0.000300 NO Maximum Displacement 0.103248 0.001800 NO RMS Displacement 0.040517 0.001200 NO Predicted change in Energy=-3.247266D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.266078 1.055114 -0.000760 2 13 0 0.317473 -0.528326 0.000479 3 17 0 -1.300538 -0.562832 -0.000002 4 17 0 0.351913 1.089623 0.000000 5 17 0 -2.174763 1.963790 1.820130 6 17 0 1.225465 -1.436130 -1.821198 7 35 0 1.288925 -1.500136 1.947199 8 35 0 -2.237081 2.025777 -1.948283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.239402 0.000000 3 Cl 1.618313 1.618380 0.000000 4 Cl 1.618359 1.618316 2.336922 0.000000 5 Cl 2.228687 3.966487 3.234342 3.234368 0.000000 6 Cl 3.965864 2.228690 3.234207 3.234081 6.031607 7 Br 4.105106 2.382825 3.372752 3.372897 4.900211 8 Br 2.382830 4.104493 3.372508 3.372697 3.769439 6 7 8 6 Cl 0.000000 7 Br 3.769475 0.000000 8 Br 4.897977 6.327683 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.001491 0.501024 0.000092 2 13 0 -1.001468 -0.500512 0.000095 3 17 0 -0.000023 0.000428 -1.168373 4 17 0 -0.000065 0.000341 1.168548 5 17 0 1.335295 2.704570 0.000176 6 17 0 -1.333931 -2.704266 0.000138 7 35 0 -3.101744 0.624965 -0.000153 8 35 0 3.101116 -0.625677 -0.000153 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7414438 0.2818577 0.2213011 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 974.6331413213 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 708 LenP2D= 4494. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.15D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\elm111\3rdyearinorganiccomp\Part 2\Isomer 4\elm_isomer_4_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000000 0.000000 0.004413 Ang= -0.51 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2351.54935723 A.U. after 13 cycles NFock= 13 Conv=0.75D-08 -V/T= 2.0067 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 708 LenP2D= 4494. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.535043810 0.535119948 0.006079901 2 13 0.534993767 -0.535120638 -0.006286388 3 17 -0.582821903 -0.582981212 0.000094874 4 17 0.582860545 0.582979799 0.000098496 5 17 0.011249524 -0.011247351 -0.019535524 6 17 -0.011231941 0.011228323 0.019545514 7 35 -0.006426198 0.006433170 -0.011280937 8 35 0.006420015 -0.006412040 0.011284065 ------------------------------------------------------------------- Cartesian Forces: Max 0.582981212 RMS 0.323142322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.550795504 RMS 0.189307494 Search for a local minimum. Step number 2 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.77D-01 DEPred=-3.25D-01 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0241D-01 Trust test= 1.16D+00 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05896211 RMS(Int)= 0.02801017 Iteration 2 RMS(Cart)= 0.02590261 RMS(Int)= 0.00030674 Iteration 3 RMS(Cart)= 0.00007750 RMS(Int)= 0.00030287 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00030287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.05817 0.55080 0.28393 0.00000 0.28393 3.34210 R2 3.05826 0.55069 0.28395 0.00000 0.28395 3.34221 R3 4.21161 -0.02512 -0.04276 0.00000 -0.04276 4.16885 R4 4.50290 -0.01446 -0.02710 0.00000 -0.02710 4.47580 R5 3.05829 0.55066 0.28396 0.00000 0.28396 3.34225 R6 3.05817 0.55079 0.28393 0.00000 0.28393 3.34211 R7 4.21161 -0.02512 -0.04274 0.00000 -0.04274 4.16887 R8 4.50289 -0.01447 -0.02712 0.00000 -0.02712 4.47577 A1 1.61342 0.02736 0.08529 0.00000 0.08537 1.69879 A2 1.98074 -0.00772 -0.02108 0.00000 -0.02116 1.95958 A3 1.98119 -0.00677 -0.01931 0.00000 -0.01952 1.96167 A4 1.98073 -0.00772 -0.02109 0.00000 -0.02117 1.95956 A5 1.98134 -0.00678 -0.01932 0.00000 -0.01954 1.96180 A6 1.91297 0.00338 0.00318 0.00000 0.00229 1.91526 A7 1.61340 0.02737 0.08529 0.00000 0.08537 1.69877 A8 1.98056 -0.00771 -0.02105 0.00000 -0.02113 1.95942 A9 1.98138 -0.00679 -0.01934 0.00000 -0.01955 1.96183 A10 1.98048 -0.00770 -0.02105 0.00000 -0.02113 1.95935 A11 1.98156 -0.00680 -0.01935 0.00000 -0.01957 1.96200 A12 1.91299 0.00337 0.00317 0.00000 0.00229 1.91529 A13 1.52818 -0.02736 -0.08529 0.00000 -0.08537 1.44281 A14 1.52819 -0.02737 -0.08529 0.00000 -0.08537 1.44282 D1 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D2 -2.04164 -0.00319 -0.01421 0.00000 -0.01377 -2.05541 D3 2.04209 0.00451 0.01663 0.00000 0.01628 2.05837 D4 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D5 2.04165 0.00319 0.01422 0.00000 0.01377 2.05542 D6 -2.04197 -0.00452 -0.01666 0.00000 -0.01630 -2.05827 D7 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D8 -2.04096 -0.00321 -0.01425 0.00000 -0.01380 -2.05476 D9 2.04274 0.00450 0.01661 0.00000 0.01625 2.05899 D10 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D11 2.04102 0.00320 0.01424 0.00000 0.01379 2.05481 D12 -2.04258 -0.00451 -0.01663 0.00000 -0.01627 -2.05885 Item Value Threshold Converged? Maximum Force 0.550796 0.000450 NO RMS Force 0.189307 0.000300 NO Maximum Displacement 0.213198 0.001800 NO RMS Displacement 0.080367 0.001200 NO Predicted change in Energy=-3.981459D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.300281 1.089297 -0.001745 2 13 0 0.351665 -0.562520 0.001441 3 17 0 -1.413358 -0.675648 -0.000006 4 17 0 0.464717 1.202430 -0.000001 5 17 0 -2.197495 1.986514 1.802890 6 17 0 1.248234 -1.458909 -1.803940 7 35 0 1.316514 -1.527690 1.937207 8 35 0 -2.264680 2.053407 -1.938281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.336115 0.000000 3 Cl 1.768565 1.768645 0.000000 4 Cl 1.768620 1.768568 2.656001 0.000000 5 Cl 2.206060 4.030013 3.309443 3.309467 0.000000 6 Cl 4.029415 2.206071 3.309343 3.309203 6.062443 7 Br 4.178010 2.368476 3.454123 3.454256 4.971511 8 Br 2.368491 4.177423 3.453897 3.454085 3.742372 6 7 8 6 Cl 0.000000 7 Br 3.742403 0.000000 8 Br 4.969405 6.377195 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.054314 0.503045 0.000075 2 13 0 -1.054284 -0.502564 0.000085 3 17 0 -0.000014 0.000429 -1.327928 4 17 0 -0.000065 0.000330 1.328074 5 17 0 1.419799 2.678619 0.000171 6 17 0 -1.418508 -2.678361 0.000119 7 35 0 -3.120954 0.654394 -0.000136 8 35 0 3.120354 -0.655067 -0.000135 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7161202 0.2714249 0.2177435 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 934.2010923714 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 708 LenP2D= 4430. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.34D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\elm111\3rdyearinorganiccomp\Part 2\Isomer 4\elm_isomer_4_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.000001 0.000000 0.007198 Ang= -0.82 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.01557098 A.U. after 14 cycles NFock= 14 Conv=0.53D-08 -V/T= 2.0080 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 708 LenP2D= 4430. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.294660454 0.294710944 0.004939271 2 13 0.294624503 -0.294714118 -0.005063532 3 17 -0.296411953 -0.296511026 0.000052516 4 17 0.296438678 0.296512455 0.000056145 5 17 0.010205060 -0.010203208 -0.016154612 6 17 -0.010191967 0.010188426 0.016165348 7 35 -0.006259004 0.006264769 -0.009412450 8 35 0.006255136 -0.006248242 0.009417314 ------------------------------------------------------------------- Cartesian Forces: Max 0.296512455 RMS 0.170811278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.287382603 RMS 0.098876996 Search for a local minimum. Step number 3 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.200 exceeds DXMaxT= 0.505 scaled by 0.841 Quartic linear search produced a step of 1.68151. Iteration 1 RMS(Cart)= 0.08258182 RMS(Int)= 0.09283103 Iteration 2 RMS(Cart)= 0.06192001 RMS(Int)= 0.02417296 Iteration 3 RMS(Cart)= 0.02232344 RMS(Int)= 0.00088330 Iteration 4 RMS(Cart)= 0.00000625 RMS(Int)= 0.00088329 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34210 0.28738 0.47744 0.00000 0.47744 3.81954 R2 3.34221 0.28731 0.47747 0.00000 0.47747 3.81968 R3 4.16885 -0.02151 -0.07190 0.00000 -0.07190 4.09695 R4 4.47580 -0.01280 -0.04557 0.00000 -0.04557 4.43023 R5 3.34225 0.28729 0.47748 0.00000 0.47748 3.81974 R6 3.34211 0.28738 0.47744 0.00000 0.47744 3.81955 R7 4.16887 -0.02150 -0.07187 0.00000 -0.07187 4.09700 R8 4.47577 -0.01280 -0.04560 0.00000 -0.04560 4.43017 A1 1.69879 -0.01311 0.14355 0.00000 0.14369 1.84248 A2 1.95958 0.00151 -0.03558 0.00000 -0.03585 1.92373 A3 1.96167 0.00222 -0.03283 0.00000 -0.03351 1.92816 A4 1.95956 0.00151 -0.03560 0.00000 -0.03587 1.92370 A5 1.96180 0.00221 -0.03286 0.00000 -0.03354 1.92826 A6 1.91526 0.00411 0.00386 0.00000 0.00126 1.91652 A7 1.69877 -0.01310 0.14355 0.00000 0.14369 1.84246 A8 1.95942 0.00151 -0.03554 0.00000 -0.03581 1.92361 A9 1.96183 0.00221 -0.03288 0.00000 -0.03356 1.92827 A10 1.95935 0.00152 -0.03553 0.00000 -0.03581 1.92354 A11 1.96200 0.00220 -0.03290 0.00000 -0.03358 1.92842 A12 1.91529 0.00411 0.00385 0.00000 0.00125 1.91654 A13 1.44281 0.01311 -0.14355 0.00000 -0.14369 1.29912 A14 1.44282 0.01310 -0.14355 0.00000 -0.14369 1.29913 D1 -0.00017 0.00000 0.00001 0.00000 0.00000 -0.00017 D2 -2.05541 0.00469 -0.02315 0.00000 -0.02187 -2.07728 D3 2.05837 -0.00368 0.02737 0.00000 0.02634 2.08471 D4 0.00017 0.00000 -0.00001 0.00000 0.00000 0.00017 D5 2.05542 -0.00469 0.02316 0.00000 0.02188 2.07730 D6 -2.05827 0.00367 -0.02741 0.00000 -0.02637 -2.08464 D7 0.00017 0.00000 -0.00001 0.00000 0.00000 0.00017 D8 -2.05476 0.00467 -0.02321 0.00000 -0.02193 -2.07669 D9 2.05899 -0.00369 0.02732 0.00000 0.02629 2.08527 D10 -0.00017 0.00000 0.00001 0.00000 0.00000 -0.00017 D11 2.05481 -0.00468 0.02319 0.00000 0.02192 2.07673 D12 -2.05885 0.00368 -0.02736 0.00000 -0.02632 -2.08518 Item Value Threshold Converged? Maximum Force 0.287383 0.000450 NO RMS Force 0.098877 0.000300 NO Maximum Displacement 0.376342 0.001800 NO RMS Displacement 0.134535 0.001200 NO Predicted change in Energy=-9.773223D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.338815 1.127800 -0.003350 2 13 0 0.390182 -0.601042 0.003010 3 17 0 -1.612509 -0.874796 -0.000014 4 17 0 0.663842 1.401562 -0.000003 5 17 0 -2.218290 2.007297 1.772399 6 17 0 1.269093 -1.479786 -1.773421 7 35 0 1.345899 -1.557020 1.918388 8 35 0 -2.294086 2.082866 -1.919444 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.445070 0.000000 3 Cl 2.021214 2.021317 0.000000 4 Cl 2.021285 2.021217 3.219251 0.000000 5 Cl 2.168012 4.091246 3.437278 3.437297 0.000000 6 Cl 4.090702 2.168037 3.437240 3.437078 6.074079 7 Br 4.255470 2.344347 3.591362 3.591466 5.042728 8 Br 2.344379 4.254937 3.591172 3.591347 3.693395 6 7 8 6 Cl 0.000000 7 Br 3.693416 0.000000 8 Br 5.040840 6.420843 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.114466 0.502806 0.000048 2 13 0 -1.114431 -0.502373 0.000068 3 17 0 -0.000002 0.000434 -1.609576 4 17 0 -0.000070 0.000305 1.609675 5 17 0 1.512720 2.633926 0.000166 6 17 0 -1.511557 -2.633729 0.000085 7 35 0 -3.137201 0.682685 -0.000107 8 35 0 3.136658 -0.683301 -0.000106 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6712383 0.2575810 0.2148243 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 880.6969602453 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 706 LenP2D= 4391. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.60D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\elm111\3rdyearinorganiccomp\Part 2\Isomer 4\elm_isomer_4_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.000002 0.000000 0.007896 Ang= -0.90 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.31757614 A.U. after 13 cycles NFock= 13 Conv=0.87D-08 -V/T= 2.0092 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 706 LenP2D= 4391. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.117021339 0.117040214 0.002623524 2 13 0.117002912 -0.117043352 -0.002684174 3 17 -0.067810104 -0.067849850 0.000018544 4 17 0.067823290 0.067851574 0.000020933 5 17 0.008869513 -0.008868242 -0.009820623 6 17 -0.008864255 0.008860729 0.009833310 7 35 -0.006471709 0.006475508 -0.006110107 8 35 0.006471692 -0.006466582 0.006118593 ------------------------------------------------------------------- Cartesian Forces: Max 0.117043352 RMS 0.055509306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081706886 RMS 0.033242215 Search for a local minimum. Step number 4 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.019 exceeds DXMaxT= 0.505 scaled by 0.500 Quartic linear search produced a step of 0.99981. Iteration 1 RMS(Cart)= 0.09431371 RMS(Int)= 0.09282744 Iteration 2 RMS(Cart)= 0.05906363 RMS(Int)= 0.02417946 Iteration 3 RMS(Cart)= 0.02143270 RMS(Int)= 0.00106978 Iteration 4 RMS(Cart)= 0.00000550 RMS(Int)= 0.00106977 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00106977 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.81954 0.08171 0.47735 0.00000 0.47735 4.29689 R2 3.81968 0.08168 0.47738 0.00000 0.47738 4.29705 R3 4.09695 -0.01524 -0.07189 0.00000 -0.07189 4.02506 R4 4.43023 -0.01027 -0.04556 0.00000 -0.04556 4.38468 R5 3.81974 0.08167 0.47739 0.00000 0.47739 4.29713 R6 3.81955 0.08171 0.47735 0.00000 0.47735 4.29689 R7 4.09700 -0.01524 -0.07186 0.00000 -0.07186 4.02514 R8 4.43017 -0.01027 -0.04559 0.00000 -0.04559 4.38458 A1 1.84248 -0.04593 0.14366 0.00000 0.14372 1.98619 A2 1.92373 0.00884 -0.03585 0.00000 -0.03624 1.88749 A3 1.92816 0.00941 -0.03350 0.00000 -0.03442 1.89374 A4 1.92370 0.00884 -0.03586 0.00000 -0.03626 1.88744 A5 1.92826 0.00940 -0.03353 0.00000 -0.03446 1.89380 A6 1.91652 0.00792 0.00126 0.00000 -0.00189 1.91463 A7 1.84246 -0.04593 0.14366 0.00000 0.14371 1.98617 A8 1.92361 0.00884 -0.03581 0.00000 -0.03621 1.88740 A9 1.92827 0.00941 -0.03355 0.00000 -0.03447 1.89380 A10 1.92354 0.00885 -0.03580 0.00000 -0.03620 1.88734 A11 1.92842 0.00940 -0.03357 0.00000 -0.03449 1.89392 A12 1.91654 0.00792 0.00125 0.00000 -0.00190 1.91464 A13 1.29912 0.04593 -0.14366 0.00000 -0.14371 1.15541 A14 1.29913 0.04593 -0.14366 0.00000 -0.14371 1.15542 D1 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00016 D2 -2.07728 0.01132 -0.02187 0.00000 -0.02037 -2.09765 D3 2.08471 -0.01072 0.02633 0.00000 0.02511 2.10981 D4 0.00017 0.00000 0.00000 0.00000 0.00000 0.00016 D5 2.07730 -0.01132 0.02187 0.00000 0.02038 2.09768 D6 -2.08464 0.01072 -0.02637 0.00000 -0.02514 -2.10978 D7 0.00017 0.00000 0.00000 0.00000 0.00000 0.00016 D8 -2.07669 0.01131 -0.02193 0.00000 -0.02043 -2.09712 D9 2.08527 -0.01073 0.02628 0.00000 0.02506 2.11033 D10 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00016 D11 2.07673 -0.01131 0.02192 0.00000 0.02042 2.09716 D12 -2.08518 0.01073 -0.02632 0.00000 -0.02509 -2.11026 Item Value Threshold Converged? Maximum Force 0.081707 0.000450 NO RMS Force 0.033242 0.000300 NO Maximum Displacement 0.394526 0.001800 NO RMS Displacement 0.136827 0.001200 NO Predicted change in Energy=-7.986595D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.352428 1.141382 -0.004726 2 13 0 0.403778 -0.614643 0.004353 3 17 0 -1.821283 -1.083566 -0.000026 4 17 0 0.872591 1.610317 -0.000006 5 17 0 -2.215921 2.004919 1.740400 6 17 0 1.266790 -1.477502 -1.741394 7 35 0 1.352749 -1.563816 1.896958 8 35 0 -2.300959 2.089790 -1.897995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.483539 0.000000 3 Cl 2.273816 2.273941 0.000000 4 Cl 2.273902 2.273818 3.809719 0.000000 5 Cl 2.129972 4.091306 3.567010 3.567019 0.000000 6 Cl 4.090827 2.130011 3.567036 3.566854 6.031535 7 Br 4.272292 2.320222 3.728762 3.728827 5.049335 8 Br 2.320271 4.271824 3.728614 3.728763 3.640378 6 7 8 6 Cl 0.000000 7 Br 3.640391 0.000000 8 Br 5.047665 6.410935 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.137203 0.498988 0.000024 2 13 0 -1.137172 -0.498601 0.000050 3 17 0 0.000009 0.000446 -1.904833 4 17 0 -0.000079 0.000269 1.904886 5 17 0 1.546928 2.589181 0.000173 6 17 0 -1.545896 -2.589029 0.000040 7 35 0 -3.130897 0.688198 -0.000077 8 35 0 3.130418 -0.688763 -0.000079 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6238308 0.2479203 0.2158762 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 840.9079553696 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 706 LenP2D= 4317. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.78D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\elm111\3rdyearinorganiccomp\Part 2\Isomer 4\elm_isomer_4_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000004 0.000001 0.003398 Ang= -0.39 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.35776246 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 706 LenP2D= 4317. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.060747834 0.060748578 -0.000581913 2 13 0.060740457 -0.060750139 0.000542707 3 17 0.014658301 0.014645286 0.000005597 4 17 -0.014652166 -0.014644984 0.000006682 5 17 0.007310055 -0.007309310 -0.002277888 6 17 -0.007312138 0.007308765 0.002292735 7 35 -0.006664859 0.006666646 -0.002247627 8 35 0.006668184 -0.006664840 0.002259707 ------------------------------------------------------------------- Cartesian Forces: Max 0.060750139 RMS 0.025845630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061135105 RMS 0.023539332 Search for a local minimum. Step number 5 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08882 0.08888 0.10119 0.13150 0.14441 Eigenvalues --- 0.16583 0.17088 0.17281 0.18525 0.18827 Eigenvalues --- 0.21412 0.21413 0.21453 0.21453 0.27568 Eigenvalues --- 2.17963 2.72702 2.84104 RFO step: Lambda=-6.10717152D-02 EMin= 8.88201636D-02 Quartic linear search produced a step of -0.23380. Iteration 1 RMS(Cart)= 0.12867880 RMS(Int)= 0.01017498 Iteration 2 RMS(Cart)= 0.01271025 RMS(Int)= 0.00177673 Iteration 3 RMS(Cart)= 0.00009613 RMS(Int)= 0.00177555 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00177555 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29689 0.00939 -0.11160 0.05113 -0.06047 4.23642 R2 4.29705 0.00938 -0.11161 0.05113 -0.06048 4.23658 R3 4.02506 -0.00779 0.01681 -0.04184 -0.02503 4.00003 R4 4.38468 -0.00729 0.01065 -0.05176 -0.04110 4.34357 R5 4.29713 0.00938 -0.11161 0.05113 -0.06048 4.23665 R6 4.29689 0.00939 -0.11160 0.05113 -0.06047 4.23643 R7 4.02514 -0.00780 0.01680 -0.04187 -0.02507 4.00007 R8 4.38458 -0.00729 0.01066 -0.05171 -0.04106 4.34353 A1 1.98619 -0.06114 -0.03360 -0.18704 -0.22196 1.76423 A2 1.88749 0.01222 0.00847 0.03156 0.03692 1.92440 A3 1.89374 0.01279 0.00805 0.03376 0.03889 1.93262 A4 1.88744 0.01222 0.00848 0.03155 0.03692 1.92436 A5 1.89380 0.01278 0.00806 0.03372 0.03886 1.93266 A6 1.91463 0.01286 0.00044 0.06321 0.05996 1.97458 A7 1.98617 -0.06113 -0.03360 -0.18704 -0.22195 1.76421 A8 1.88740 0.01222 0.00847 0.03155 0.03690 1.92431 A9 1.89380 0.01279 0.00806 0.03374 0.03888 1.93268 A10 1.88734 0.01223 0.00846 0.03158 0.03693 1.92427 A11 1.89392 0.01278 0.00806 0.03372 0.03886 1.93279 A12 1.91464 0.01286 0.00044 0.06320 0.05996 1.97460 A13 1.15541 0.06113 0.03360 0.18704 0.22195 1.37736 A14 1.15542 0.06113 0.03360 0.18704 0.22196 1.37737 D1 -0.00016 0.00000 0.00000 -0.00001 -0.00001 -0.00017 D2 -2.09765 0.01483 0.00476 0.05686 0.06171 -2.03594 D3 2.10981 -0.01456 -0.00587 -0.05526 -0.06135 2.04846 D4 0.00016 0.00000 0.00000 0.00001 0.00001 0.00017 D5 2.09768 -0.01483 -0.00476 -0.05685 -0.06170 2.03597 D6 -2.10978 0.01456 0.00588 0.05524 0.06134 -2.04843 D7 0.00016 0.00000 0.00000 0.00001 0.00001 0.00017 D8 -2.09712 0.01482 0.00478 0.05681 0.06168 -2.03544 D9 2.11033 -0.01456 -0.00586 -0.05528 -0.06136 2.04897 D10 -0.00016 0.00000 0.00000 -0.00001 -0.00001 -0.00017 D11 2.09716 -0.01483 -0.00477 -0.05682 -0.06169 2.03547 D12 -2.11026 0.01457 0.00587 0.05528 0.06137 -2.04889 Item Value Threshold Converged? Maximum Force 0.061135 0.000450 NO RMS Force 0.023539 0.000300 NO Maximum Displacement 0.244522 0.001800 NO RMS Displacement 0.139620 0.001200 NO Predicted change in Energy=-3.740333D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.481823 1.270764 -0.006176 2 13 0 0.533169 -0.744027 0.005742 3 17 0 -1.698278 -0.960570 -0.000037 4 17 0 0.749585 1.487315 -0.000013 5 17 0 -2.302719 2.091697 1.763777 6 17 0 1.353606 -1.564337 -1.764734 7 35 0 1.433142 -1.644179 1.919602 8 35 0 -2.381365 2.170218 -1.920595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.849512 0.000000 3 Cl 2.241817 2.241936 0.000000 4 Cl 2.241900 2.241820 3.461816 0.000000 5 Cl 2.116727 4.378845 3.576692 3.576701 0.000000 6 Cl 4.378354 2.116745 3.576686 3.576543 6.259847 7 Br 4.550004 2.298497 3.736057 3.736098 5.285614 8 Br 2.298519 4.549517 3.735905 3.736019 3.686047 6 7 8 6 Cl 0.000000 7 Br 3.686060 0.000000 8 Br 5.284051 6.621722 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.321802 0.531994 0.000010 2 13 0 -1.321740 -0.531681 0.000051 3 17 0 0.000009 0.000397 -1.730889 4 17 0 -0.000062 0.000285 1.730928 5 17 0 1.729457 2.609096 0.000130 6 17 0 -1.728488 -2.608979 0.000047 7 35 0 -3.222448 0.760758 -0.000065 8 35 0 3.221980 -0.761262 -0.000062 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6385488 0.2347894 0.2001616 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 836.0104018802 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4273. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 3.25D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\elm111\3rdyearinorganiccomp\Part 2\Isomer 4\elm_isomer_4_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 0.000005 -0.000001 0.012581 Ang= 1.44 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40164588 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4273. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.030601187 0.030606224 0.000428689 2 13 0.030593211 -0.030607287 -0.000452815 3 17 0.002159997 0.002144444 0.000004655 4 17 -0.002153225 -0.002144043 0.000005513 5 17 0.004646842 -0.004646331 -0.001605447 6 17 -0.004646546 0.004644464 0.001613455 7 35 -0.003783278 0.003784505 -0.000731174 8 35 0.003784186 -0.003781977 0.000737125 ------------------------------------------------------------------- Cartesian Forces: Max 0.030607287 RMS 0.012771504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023773612 RMS 0.009870197 Search for a local minimum. Step number 6 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.39D-02 DEPred=-3.74D-02 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 5.15D-01 DXNew= 8.4853D-01 1.5452D+00 Trust test= 1.17D+00 RLast= 5.15D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08882 0.08911 0.10119 0.12612 0.14475 Eigenvalues --- 0.16394 0.17088 0.17786 0.18361 0.19495 Eigenvalues --- 0.19773 0.19774 0.19818 0.19818 0.25442 Eigenvalues --- 2.37788 2.65915 2.84104 RFO step: Lambda=-2.72968471D-03 EMin= 8.88201642D-02 Quartic linear search produced a step of 1.03081. Iteration 1 RMS(Cart)= 0.11340391 RMS(Int)= 0.01226875 Iteration 2 RMS(Cart)= 0.01535945 RMS(Int)= 0.00467346 Iteration 3 RMS(Cart)= 0.00012275 RMS(Int)= 0.00467235 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00467235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23642 0.00880 -0.06233 0.03224 -0.03009 4.20633 R2 4.23658 0.00879 -0.06234 0.03224 -0.03010 4.20648 R3 4.00003 -0.00495 -0.02580 -0.02295 -0.04875 3.95129 R4 4.34357 -0.00357 -0.04237 -0.02643 -0.06881 4.27477 R5 4.23665 0.00878 -0.06234 0.03224 -0.03010 4.20654 R6 4.23643 0.00880 -0.06233 0.03224 -0.03009 4.20634 R7 4.00007 -0.00495 -0.02584 -0.02295 -0.04879 3.95128 R8 4.34353 -0.00357 -0.04232 -0.02642 -0.06875 4.27478 A1 1.76423 -0.02377 -0.22880 0.00557 -0.22680 1.53743 A2 1.92440 0.00288 0.03805 -0.01583 0.01381 1.93822 A3 1.93262 0.00328 0.04008 -0.01397 0.01829 1.95091 A4 1.92436 0.00288 0.03805 -0.01583 0.01381 1.93817 A5 1.93266 0.00327 0.04006 -0.01399 0.01825 1.95091 A6 1.97458 0.00819 0.06181 0.04818 0.10138 2.07597 A7 1.76421 -0.02377 -0.22879 0.00557 -0.22680 1.53742 A8 1.92431 0.00288 0.03804 -0.01579 0.01385 1.93815 A9 1.93268 0.00328 0.04008 -0.01402 0.01823 1.95091 A10 1.92427 0.00288 0.03807 -0.01578 0.01388 1.93815 A11 1.93279 0.00327 0.04006 -0.01403 0.01820 1.95099 A12 1.97460 0.00819 0.06180 0.04817 0.10138 2.07598 A13 1.37736 0.02377 0.22879 -0.00557 0.22680 1.60416 A14 1.37737 0.02377 0.22879 -0.00557 0.22680 1.60417 D1 -0.00017 0.00000 -0.00001 -0.00002 -0.00002 -0.00020 D2 -2.03594 0.00771 0.06361 0.02158 0.08355 -1.95239 D3 2.04846 -0.00742 -0.06324 -0.01896 -0.08111 1.96735 D4 0.00017 0.00000 0.00001 0.00002 0.00002 0.00020 D5 2.03597 -0.00771 -0.06360 -0.02158 -0.08353 1.95244 D6 -2.04843 0.00742 0.06323 0.01895 0.08108 -1.96736 D7 0.00017 0.00000 0.00001 0.00002 0.00002 0.00020 D8 -2.03544 0.00770 0.06358 0.02154 0.08348 -1.95196 D9 2.04897 -0.00743 -0.06325 -0.01899 -0.08114 1.96783 D10 -0.00017 0.00000 -0.00001 -0.00002 -0.00002 -0.00020 D11 2.03547 -0.00770 -0.06359 -0.02155 -0.08350 1.95196 D12 -2.04889 0.00742 0.06326 0.01898 0.08113 -1.96776 Item Value Threshold Converged? Maximum Force 0.023774 0.000450 NO RMS Force 0.009870 0.000300 NO Maximum Displacement 0.245091 0.001800 NO RMS Displacement 0.125392 0.001200 NO Predicted change in Energy=-5.816294D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.605763 1.394679 -0.008051 2 13 0 0.657099 -0.867950 0.007514 3 17 0 -1.568586 -0.830892 -0.000063 4 17 0 0.619888 1.357624 -0.000031 5 17 0 -2.350957 2.139905 1.797862 6 17 0 1.401912 -1.612683 -1.798752 7 35 0 1.476268 -1.687253 1.950420 8 35 0 -2.424545 2.213451 -1.951333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.200043 0.000000 3 Cl 2.225896 2.226007 0.000000 4 Cl 2.225974 2.225898 3.095000 0.000000 5 Cl 2.090933 4.615294 3.559532 3.559537 0.000000 6 Cl 4.614861 2.090926 3.559542 3.559450 6.411051 7 Br 4.778371 2.262118 3.716030 3.716037 5.414616 8 Br 2.262109 4.777933 3.715931 3.715991 3.750639 6 7 8 6 Cl 0.000000 7 Br 3.750651 0.000000 8 Br 5.413350 6.756887 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.492058 0.577980 -0.000016 2 13 0 -1.491976 -0.577795 0.000048 3 17 0 -0.000003 0.000334 -1.547495 4 17 0 -0.000052 0.000272 1.547505 5 17 0 1.812508 2.644211 0.000081 6 17 0 -1.811722 -2.644129 0.000029 7 35 0 -3.280830 0.806828 -0.000039 8 35 0 3.280445 -0.807231 -0.000031 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6509515 0.2279652 0.1901125 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 836.9655169130 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4258. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.28D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\elm111\3rdyearinorganiccomp\Part 2\Isomer 4\elm_isomer_4_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.000004 -0.000001 0.005640 Ang= 0.65 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41185592 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0095 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4258. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.009662486 0.009669564 0.001753896 2 13 0.009655577 -0.009669733 -0.001755871 3 17 -0.017557155 -0.017573872 0.000002735 4 17 0.017563818 0.017573763 0.000003711 5 17 -0.000180104 0.000180119 0.002255231 6 17 0.000181138 -0.000181831 -0.002256519 7 35 0.001065248 -0.001064813 0.004108129 8 35 -0.001066036 0.001066804 -0.004111312 ------------------------------------------------------------------- Cartesian Forces: Max 0.017573872 RMS 0.008323682 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014187662 RMS 0.005587875 Search for a local minimum. Step number 7 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.02D-02 DEPred=-5.82D-03 R= 1.76D+00 TightC=F SS= 1.41D+00 RLast= 5.48D-01 DXNew= 1.4270D+00 1.6444D+00 Trust test= 1.76D+00 RLast= 5.48D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08882 0.08988 0.10119 0.11535 0.15470 Eigenvalues --- 0.16183 0.17088 0.17865 0.17866 0.17912 Eigenvalues --- 0.17913 0.17977 0.20131 0.20414 0.24552 Eigenvalues --- 2.53160 2.56171 2.84104 RFO step: Lambda=-4.47405254D-03 EMin= 8.88201642D-02 Quartic linear search produced a step of -0.22522. Iteration 1 RMS(Cart)= 0.03137103 RMS(Int)= 0.00078624 Iteration 2 RMS(Cart)= 0.00085272 RMS(Int)= 0.00064425 Iteration 3 RMS(Cart)= 0.00000040 RMS(Int)= 0.00064425 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.20633 0.01419 0.00678 0.07759 0.08436 4.29070 R2 4.20648 0.01418 0.00678 0.07759 0.08437 4.29085 R3 3.95129 0.00207 0.01098 -0.00644 0.00454 3.95583 R4 4.27477 0.00431 0.01550 0.01796 0.03346 4.30822 R5 4.20654 0.01417 0.00678 0.07759 0.08437 4.29091 R6 4.20634 0.01419 0.00678 0.07759 0.08436 4.29070 R7 3.95128 0.00208 0.01099 -0.00644 0.00455 3.95583 R8 4.27478 0.00430 0.01548 0.01795 0.03343 4.30821 A1 1.53743 0.00662 0.05108 -0.00787 0.04379 1.58123 A2 1.93822 -0.00186 -0.00311 -0.00798 -0.00991 1.92830 A3 1.95091 -0.00187 -0.00412 -0.00682 -0.00988 1.94103 A4 1.93817 -0.00186 -0.00311 -0.00798 -0.00992 1.92825 A5 1.95091 -0.00187 -0.00411 -0.00684 -0.00989 1.94102 A6 2.07597 0.00182 -0.02283 0.02676 0.00466 2.08063 A7 1.53742 0.00662 0.05108 -0.00787 0.04379 1.58121 A8 1.93815 -0.00185 -0.00312 -0.00797 -0.00991 1.92824 A9 1.95091 -0.00187 -0.00411 -0.00685 -0.00989 1.94102 A10 1.93815 -0.00185 -0.00313 -0.00795 -0.00990 1.92825 A11 1.95099 -0.00187 -0.00410 -0.00686 -0.00990 1.94109 A12 2.07598 0.00182 -0.02283 0.02676 0.00466 2.08064 A13 1.60416 -0.00662 -0.05108 0.00787 -0.04379 1.56037 A14 1.60417 -0.00662 -0.05108 0.00787 -0.04379 1.56038 D1 -0.00020 0.00000 0.00001 0.00000 0.00000 -0.00020 D2 -1.95239 -0.00044 -0.01882 0.01271 -0.00561 -1.95800 D3 1.96735 0.00050 0.01827 -0.01162 0.00626 1.97361 D4 0.00020 0.00000 -0.00001 0.00000 0.00000 0.00020 D5 1.95244 0.00044 0.01881 -0.01271 0.00561 1.95805 D6 -1.96736 -0.00051 -0.01826 0.01160 -0.00627 -1.97362 D7 0.00020 0.00000 -0.00001 0.00000 0.00000 0.00020 D8 -1.95196 -0.00044 -0.01880 0.01267 -0.00563 -1.95760 D9 1.96783 0.00050 0.01827 -0.01164 0.00624 1.97407 D10 -0.00020 0.00000 0.00001 0.00000 0.00000 -0.00020 D11 1.95196 0.00044 0.01881 -0.01269 0.00563 1.95759 D12 -1.96776 -0.00050 -0.01827 0.01163 -0.00625 -1.97401 Item Value Threshold Converged? Maximum Force 0.014188 0.000450 NO RMS Force 0.005588 0.000300 NO Maximum Displacement 0.088724 0.001800 NO RMS Displacement 0.031678 0.001200 NO Predicted change in Energy=-3.312308D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.603747 1.392656 -0.006701 2 13 0 0.655081 -0.865931 0.006162 3 17 0 -1.615533 -0.877843 -0.000066 4 17 0 0.666832 1.404572 -0.000030 5 17 0 -2.345415 2.134356 1.804890 6 17 0 1.396376 -1.607160 -1.805772 7 35 0 1.478932 -1.689901 1.965720 8 35 0 -2.427209 2.216132 -1.966637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.194321 0.000000 3 Cl 2.270539 2.270654 0.000000 4 Cl 2.270620 2.270542 3.227787 0.000000 5 Cl 2.093335 4.608700 3.586632 3.586635 0.000000 6 Cl 4.608286 2.093334 3.586653 3.586568 6.405999 7 Br 4.784926 2.279807 3.754925 3.754923 5.410771 8 Br 2.279814 4.784512 3.754850 3.754898 3.773300 6 7 8 6 Cl 0.000000 7 Br 3.773303 0.000000 8 Br 5.409551 6.780742 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.485048 0.588026 -0.000024 2 13 0 -1.484972 -0.587843 0.000046 3 17 0 -0.000008 0.000332 -1.613893 4 17 0 -0.000056 0.000272 1.613893 5 17 0 1.785085 2.659747 0.000072 6 17 0 -1.784329 -2.659662 0.000019 7 35 0 -3.295272 0.797918 -0.000031 8 35 0 3.294908 -0.798320 -0.000022 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6355364 0.2257609 0.1893208 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 828.2554046022 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4241. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.27D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\elm111\3rdyearinorganiccomp\Part 2\Isomer 4\elm_isomer_4_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 -0.002784 Ang= 0.32 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41567608 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4241. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.005811785 0.005817216 -0.001195929 2 13 0.005805997 -0.005817303 0.001192017 3 17 -0.004121073 -0.004133243 0.000000797 4 17 0.004126704 0.004133278 0.000001343 5 17 0.000393532 -0.000393653 0.001102369 6 17 -0.000393314 0.000392624 -0.001101896 7 35 -0.000894714 0.000895226 -0.000167221 8 35 0.000894652 -0.000894145 0.000168519 ------------------------------------------------------------------- Cartesian Forces: Max 0.005817303 RMS 0.002975634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004330079 RMS 0.001668502 Search for a local minimum. Step number 8 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -3.82D-03 DEPred=-3.31D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.99D-01 DXNew= 2.4000D+00 5.9647D-01 Trust test= 1.15D+00 RLast= 1.99D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08676 0.08882 0.09765 0.10119 0.13951 Eigenvalues --- 0.15911 0.17088 0.17244 0.18207 0.18207 Eigenvalues --- 0.18256 0.18256 0.19878 0.20272 0.24514 Eigenvalues --- 2.51926 2.59189 2.84104 RFO step: Lambda=-6.54120335D-04 EMin= 8.67579847D-02 Quartic linear search produced a step of 0.30864. Iteration 1 RMS(Cart)= 0.01392499 RMS(Int)= 0.00010375 Iteration 2 RMS(Cart)= 0.00010345 RMS(Int)= 0.00002171 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002171 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29070 0.00433 0.02604 0.02230 0.04833 4.33903 R2 4.29085 0.00432 0.02604 0.02229 0.04833 4.33918 R3 3.95583 0.00067 0.00140 -0.00069 0.00072 3.95654 R4 4.30822 -0.00079 0.01033 -0.02380 -0.01348 4.29475 R5 4.29091 0.00432 0.02604 0.02229 0.04833 4.33925 R6 4.29070 0.00433 0.02604 0.02230 0.04833 4.33904 R7 3.95583 0.00067 0.00140 -0.00069 0.00072 3.95654 R8 4.30821 -0.00079 0.01032 -0.02379 -0.01347 4.29474 A1 1.58123 -0.00039 0.01352 -0.01893 -0.00543 1.57580 A2 1.92830 -0.00054 -0.00306 -0.00327 -0.00636 1.92194 A3 1.94103 -0.00061 -0.00305 -0.00356 -0.00665 1.93438 A4 1.92825 -0.00054 -0.00306 -0.00327 -0.00636 1.92189 A5 1.94102 -0.00061 -0.00305 -0.00357 -0.00667 1.93435 A6 2.08063 0.00201 0.00144 0.02175 0.02315 2.10378 A7 1.58121 -0.00038 0.01352 -0.01893 -0.00543 1.57578 A8 1.92824 -0.00054 -0.00306 -0.00326 -0.00635 1.92189 A9 1.94102 -0.00061 -0.00305 -0.00358 -0.00667 1.93435 A10 1.92825 -0.00054 -0.00306 -0.00324 -0.00634 1.92192 A11 1.94109 -0.00061 -0.00305 -0.00359 -0.00668 1.93441 A12 2.08064 0.00201 0.00144 0.02175 0.02315 2.10379 A13 1.56037 0.00039 -0.01352 0.01893 0.00543 1.56580 A14 1.56038 0.00038 -0.01352 0.01893 0.00543 1.56581 D1 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00019 D2 -1.95800 0.00083 -0.00173 0.01178 0.01004 -1.94797 D3 1.97361 -0.00094 0.00193 -0.01258 -0.01064 1.96297 D4 0.00020 0.00000 0.00000 0.00000 0.00000 0.00019 D5 1.95805 -0.00083 0.00173 -0.01178 -0.01004 1.94802 D6 -1.97362 0.00094 -0.00193 0.01257 0.01063 -1.96300 D7 0.00020 0.00000 0.00000 0.00000 0.00000 0.00019 D8 -1.95760 0.00083 -0.00174 0.01175 0.01000 -1.94760 D9 1.97407 -0.00094 0.00193 -0.01260 -0.01066 1.96341 D10 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00019 D11 1.95759 -0.00083 0.00174 -0.01176 -0.01002 1.94757 D12 -1.97401 0.00094 -0.00193 0.01260 0.01065 -1.96335 Item Value Threshold Converged? Maximum Force 0.004330 0.000450 NO RMS Force 0.001669 0.000300 NO Maximum Displacement 0.029958 0.001800 NO RMS Displacement 0.013888 0.001200 NO Predicted change in Energy=-4.974596D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.619600 1.408502 -0.006654 2 13 0 0.670932 -0.881780 0.006094 3 17 0 -1.625283 -0.887598 -0.000079 4 17 0 0.676580 1.414324 -0.000038 5 17 0 -2.346788 2.135713 1.817078 6 17 0 1.397767 -1.608574 -1.817944 7 35 0 1.475846 -1.686792 1.973108 8 35 0 -2.424138 2.213086 -1.973999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.239150 0.000000 3 Cl 2.296117 2.296230 0.000000 4 Cl 2.296197 2.296119 3.255367 0.000000 5 Cl 2.093713 4.635899 3.600422 3.600425 0.000000 6 Cl 4.635518 2.093713 3.600454 3.600390 6.422987 7 Br 4.804383 2.272680 3.761540 3.761523 5.408181 8 Br 2.272682 4.804000 3.761485 3.761515 3.792656 6 7 8 6 Cl 0.000000 7 Br 3.792662 0.000000 8 Br 5.407069 6.782225 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.505122 0.598193 -0.000034 2 13 0 -1.505048 -0.598041 0.000044 3 17 0 -0.000011 0.000310 -1.627689 4 17 0 -0.000055 0.000263 1.627678 5 17 0 1.779156 2.673895 0.000052 6 17 0 -1.778464 -2.673824 0.000004 7 35 0 -3.294916 0.802475 -0.000018 8 35 0 3.294585 -0.802844 -0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6274937 0.2253024 0.1887202 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.9092294067 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.58D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\elm111\3rdyearinorganiccomp\Part 2\Isomer 4\elm_isomer_4_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000169 Ang= 0.02 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41625900 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000644622 0.000649311 0.000386154 2 13 0.000639780 -0.000649188 -0.000385920 3 17 -0.000028224 -0.000037891 -0.000000494 4 17 0.000033256 0.000037784 -0.000000264 5 17 0.000274148 -0.000274385 0.000384617 6 17 -0.000274217 0.000273831 -0.000384056 7 35 -0.000077497 0.000077762 0.000762598 8 35 0.000077375 -0.000077224 -0.000762634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000762634 RMS 0.000395492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000989711 RMS 0.000392632 Search for a local minimum. Step number 9 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 9 DE= -5.83D-04 DEPred=-4.97D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 2.4000D+00 3.2990D-01 Trust test= 1.17D+00 RLast= 1.10D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07225 0.08882 0.09605 0.10119 0.13384 Eigenvalues --- 0.16014 0.17088 0.17203 0.18137 0.18137 Eigenvalues --- 0.18183 0.18183 0.19975 0.20335 0.25024 Eigenvalues --- 2.53093 2.59447 2.84104 RFO step: Lambda=-3.94451173D-05 EMin= 7.22492503D-02 Quartic linear search produced a step of 0.13109. Iteration 1 RMS(Cart)= 0.00524854 RMS(Int)= 0.00001849 Iteration 2 RMS(Cart)= 0.00001408 RMS(Int)= 0.00000955 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000955 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33903 0.00017 0.00634 -0.00029 0.00605 4.34508 R2 4.33918 0.00016 0.00634 -0.00029 0.00605 4.34523 R3 3.95654 0.00014 0.00009 0.00031 0.00041 3.95695 R4 4.29475 0.00061 -0.00177 0.00859 0.00682 4.30157 R5 4.33925 0.00016 0.00634 -0.00029 0.00605 4.34529 R6 4.33904 0.00017 0.00634 -0.00029 0.00605 4.34509 R7 3.95654 0.00014 0.00009 0.00031 0.00040 3.95695 R8 4.29474 0.00061 -0.00177 0.00859 0.00682 4.30156 A1 1.57580 -0.00024 -0.00071 -0.00358 -0.00430 1.57150 A2 1.92194 -0.00028 -0.00083 -0.00135 -0.00220 1.91974 A3 1.93438 -0.00028 -0.00087 -0.00124 -0.00212 1.93226 A4 1.92189 -0.00028 -0.00083 -0.00135 -0.00220 1.91969 A5 1.93435 -0.00028 -0.00087 -0.00124 -0.00213 1.93222 A6 2.10378 0.00099 0.00304 0.00601 0.00905 2.11283 A7 1.57578 -0.00023 -0.00071 -0.00357 -0.00430 1.57149 A8 1.92189 -0.00028 -0.00083 -0.00135 -0.00220 1.91969 A9 1.93435 -0.00028 -0.00087 -0.00124 -0.00213 1.93222 A10 1.92192 -0.00028 -0.00083 -0.00135 -0.00219 1.91972 A11 1.93441 -0.00028 -0.00088 -0.00124 -0.00213 1.93227 A12 2.10379 0.00099 0.00304 0.00601 0.00905 2.11284 A13 1.56580 0.00024 0.00071 0.00358 0.00430 1.57009 A14 1.56581 0.00023 0.00071 0.00357 0.00430 1.57010 D1 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D2 -1.94797 0.00044 0.00132 0.00308 0.00438 -1.94359 D3 1.96297 -0.00044 -0.00139 -0.00302 -0.00440 1.95857 D4 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D5 1.94802 -0.00044 -0.00132 -0.00308 -0.00438 1.94363 D6 -1.96300 0.00044 0.00139 0.00302 0.00440 -1.95860 D7 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D8 -1.94760 0.00044 0.00131 0.00306 0.00436 -1.94323 D9 1.96341 -0.00044 -0.00140 -0.00303 -0.00441 1.95899 D10 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D11 1.94757 -0.00044 -0.00131 -0.00307 -0.00437 1.94320 D12 -1.96335 0.00044 0.00140 0.00302 0.00441 -1.95894 Item Value Threshold Converged? Maximum Force 0.000990 0.000450 NO RMS Force 0.000393 0.000300 NO Maximum Displacement 0.013872 0.001800 NO RMS Displacement 0.005246 0.001200 NO Predicted change in Energy=-2.675685D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.623672 1.412573 -0.006132 2 13 0 0.675003 -0.885851 0.005565 3 17 0 -1.624420 -0.886737 -0.000088 4 17 0 0.675718 1.413463 -0.000044 5 17 0 -2.344627 2.133544 1.822791 6 17 0 1.395614 -1.606432 -1.823645 7 35 0 1.475373 -1.686310 1.980449 8 35 0 -2.423674 2.212632 -1.981331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.250661 0.000000 3 Cl 2.299318 2.299430 0.000000 4 Cl 2.299398 2.299321 3.252930 0.000000 5 Cl 2.093928 4.640821 3.600511 3.600518 0.000000 6 Cl 4.640456 2.093926 3.600546 3.600491 6.424431 7 Br 4.811825 2.276289 3.764380 3.764358 5.404493 8 Br 2.276293 4.811460 3.764335 3.764359 3.805765 6 7 8 6 Cl 0.000000 7 Br 3.805768 0.000000 8 Br 5.403432 6.789699 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.508573 0.605061 -0.000036 2 13 0 -1.508502 -0.604919 0.000043 3 17 0 -0.000013 0.000298 -1.626472 4 17 0 -0.000055 0.000257 1.626458 5 17 0 1.766655 2.683023 0.000042 6 17 0 -1.765995 -2.682953 -0.000003 7 35 0 -3.299290 0.800275 -0.000013 8 35 0 3.298976 -0.800630 -0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6251399 0.2251270 0.1883450 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.2366343436 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4229. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.66D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\elm111\3rdyearinorganiccomp\Part 2\Isomer 4\elm_isomer_4_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001085 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41628695 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4229. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000083383 0.000087970 -0.000271398 2 13 0.000078626 -0.000087760 0.000271859 3 17 0.000142500 0.000133398 -0.000000747 4 17 -0.000137733 -0.000133471 -0.000000599 5 17 0.000166376 -0.000166583 0.000059319 6 17 -0.000166341 0.000166118 -0.000059040 7 35 -0.000301661 0.000301912 -0.000265351 8 35 0.000301617 -0.000301583 0.000265957 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301912 RMS 0.000190826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000473939 RMS 0.000234210 Search for a local minimum. Step number 10 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -2.79D-05 DEPred=-2.68D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.59D-02 DXNew= 2.4000D+00 7.7591D-02 Trust test= 1.04D+00 RLast= 2.59D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05814 0.08882 0.10119 0.11898 0.13196 Eigenvalues --- 0.16107 0.17088 0.17161 0.18092 0.18093 Eigenvalues --- 0.18138 0.18138 0.20026 0.20367 0.24979 Eigenvalues --- 2.53493 2.59318 2.84104 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-4.18965061D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01268 -0.01268 Iteration 1 RMS(Cart)= 0.00274002 RMS(Int)= 0.00000248 Iteration 2 RMS(Cart)= 0.00000256 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34508 -0.00026 0.00008 0.00015 0.00023 4.34531 R2 4.34523 -0.00026 0.00008 0.00015 0.00022 4.34546 R3 3.95695 -0.00006 0.00001 -0.00025 -0.00025 3.95670 R4 4.30157 -0.00044 0.00009 -0.00351 -0.00343 4.29814 R5 4.34529 -0.00027 0.00008 0.00015 0.00022 4.34552 R6 4.34509 -0.00026 0.00008 0.00015 0.00023 4.34531 R7 3.95695 -0.00006 0.00001 -0.00025 -0.00025 3.95670 R8 4.30156 -0.00044 0.00009 -0.00351 -0.00343 4.29814 A1 1.57150 0.00024 -0.00005 0.00017 0.00012 1.57162 A2 1.91974 -0.00018 -0.00003 -0.00107 -0.00110 1.91864 A3 1.93226 -0.00022 -0.00003 -0.00130 -0.00133 1.93093 A4 1.91969 -0.00018 -0.00003 -0.00107 -0.00110 1.91860 A5 1.93222 -0.00022 -0.00003 -0.00130 -0.00133 1.93090 A6 2.11283 0.00047 0.00011 0.00351 0.00363 2.11646 A7 1.57149 0.00025 -0.00005 0.00017 0.00012 1.57161 A8 1.91969 -0.00018 -0.00003 -0.00107 -0.00110 1.91860 A9 1.93222 -0.00022 -0.00003 -0.00130 -0.00133 1.93090 A10 1.91972 -0.00018 -0.00003 -0.00107 -0.00110 1.91863 A11 1.93227 -0.00022 -0.00003 -0.00130 -0.00133 1.93094 A12 2.11284 0.00047 0.00011 0.00351 0.00363 2.11647 A13 1.57009 -0.00024 0.00005 -0.00017 -0.00012 1.56997 A14 1.57010 -0.00025 0.00005 -0.00017 -0.00012 1.56998 D1 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00018 D2 -1.94359 0.00013 0.00006 0.00124 0.00129 -1.94230 D3 1.95857 -0.00017 -0.00006 -0.00153 -0.00159 1.95699 D4 0.00019 0.00000 0.00000 0.00000 0.00000 0.00018 D5 1.94363 -0.00013 -0.00006 -0.00124 -0.00130 1.94234 D6 -1.95860 0.00017 0.00006 0.00153 0.00158 -1.95702 D7 0.00019 0.00000 0.00000 0.00000 0.00000 0.00018 D8 -1.94323 0.00012 0.00006 0.00123 0.00128 -1.94195 D9 1.95899 -0.00017 -0.00006 -0.00154 -0.00160 1.95739 D10 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00018 D11 1.94320 -0.00012 -0.00006 -0.00123 -0.00128 1.94192 D12 -1.95894 0.00017 0.00006 0.00154 0.00159 -1.95735 Item Value Threshold Converged? Maximum Force 0.000474 0.000450 NO RMS Force 0.000234 0.000300 YES Maximum Displacement 0.006307 0.001800 NO RMS Displacement 0.002740 0.001200 NO Predicted change in Energy=-5.041854D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.623662 1.412565 -0.006014 2 13 0 0.674994 -0.885842 0.005445 3 17 0 -1.624547 -0.886866 -0.000095 4 17 0 0.675847 1.413592 -0.000050 5 17 0 -2.342361 2.131271 1.824537 6 17 0 1.393353 -1.604177 -1.825384 7 35 0 1.472041 -1.682972 1.980930 8 35 0 -2.420348 2.209311 -1.981803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.250634 0.000000 3 Cl 2.299438 2.299548 0.000000 4 Cl 2.299517 2.299441 3.253294 0.000000 5 Cl 2.093797 4.638588 3.599124 3.599133 0.000000 6 Cl 4.638234 2.093795 3.599157 3.599109 6.421141 7 Br 4.807668 2.274476 3.761264 3.761238 5.396533 8 Br 2.274479 4.807314 3.761220 3.761242 3.807938 6 7 8 6 Cl 0.000000 7 Br 3.807942 0.000000 8 Br 5.395505 6.782611 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.507956 0.606556 -0.000036 2 13 0 -1.507887 -0.606421 0.000042 3 17 0 -0.000013 0.000288 -1.626654 4 17 0 -0.000054 0.000250 1.626640 5 17 0 1.760544 2.685061 0.000036 6 17 0 -1.759904 -2.684994 -0.000007 7 35 0 -3.295841 0.799446 -0.000011 8 35 0 3.295537 -0.799790 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6246033 0.2256445 0.1886640 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.4557595049 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.66D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\elm111\3rdyearinorganiccomp\Part 2\Isomer 4\elm_isomer_4_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000305 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41629395 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000192318 -0.000187810 0.000058542 2 13 -0.000196941 0.000187970 -0.000057579 3 17 0.000131730 0.000122833 -0.000000751 4 17 -0.000127109 -0.000122919 -0.000000656 5 17 0.000087406 -0.000087567 0.000050471 6 17 -0.000087319 0.000087193 -0.000050252 7 35 -0.000071772 0.000071968 0.000079767 8 35 0.000071686 -0.000071667 -0.000079544 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196941 RMS 0.000109112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000262216 RMS 0.000146244 Search for a local minimum. Step number 11 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -7.00D-06 DEPred=-5.04D-06 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 8.88D-03 DXNew= 2.4000D+00 2.6640D-02 Trust test= 1.39D+00 RLast= 8.88D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05760 0.08882 0.10119 0.11380 0.13625 Eigenvalues --- 0.15598 0.16550 0.17088 0.17621 0.18090 Eigenvalues --- 0.18090 0.18134 0.18134 0.20035 0.20373 Eigenvalues --- 2.53527 2.59325 2.84103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-2.14452309D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.57410 -0.54385 -0.03025 Iteration 1 RMS(Cart)= 0.00355383 RMS(Int)= 0.00000235 Iteration 2 RMS(Cart)= 0.00000236 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34531 -0.00024 0.00031 -0.00185 -0.00153 4.34377 R2 4.34546 -0.00024 0.00031 -0.00185 -0.00154 4.34392 R3 3.95670 -0.00002 -0.00013 0.00014 0.00001 3.95672 R4 4.29814 0.00002 -0.00176 0.00150 -0.00026 4.29788 R5 4.34552 -0.00024 0.00031 -0.00185 -0.00154 4.34397 R6 4.34531 -0.00024 0.00031 -0.00185 -0.00153 4.34378 R7 3.95670 -0.00002 -0.00013 0.00014 0.00001 3.95671 R8 4.29814 0.00002 -0.00176 0.00150 -0.00026 4.29788 A1 1.57162 0.00022 -0.00006 0.00125 0.00119 1.57281 A2 1.91864 -0.00012 -0.00070 -0.00057 -0.00127 1.91737 A3 1.93093 -0.00014 -0.00083 -0.00071 -0.00154 1.92939 A4 1.91860 -0.00012 -0.00070 -0.00057 -0.00127 1.91733 A5 1.93090 -0.00014 -0.00083 -0.00071 -0.00154 1.92936 A6 2.11646 0.00026 0.00236 0.00125 0.00361 2.12007 A7 1.57161 0.00022 -0.00006 0.00125 0.00119 1.57280 A8 1.91860 -0.00012 -0.00070 -0.00057 -0.00127 1.91732 A9 1.93090 -0.00014 -0.00083 -0.00071 -0.00154 1.92936 A10 1.91863 -0.00012 -0.00070 -0.00057 -0.00127 1.91736 A11 1.93094 -0.00014 -0.00083 -0.00072 -0.00154 1.92940 A12 2.11647 0.00026 0.00236 0.00125 0.00361 2.12008 A13 1.56997 -0.00022 0.00006 -0.00125 -0.00119 1.56878 A14 1.56998 -0.00022 0.00006 -0.00125 -0.00119 1.56879 D1 -0.00018 0.00000 0.00000 0.00001 0.00001 -0.00018 D2 -1.94230 0.00006 0.00087 0.00021 0.00109 -1.94121 D3 1.95699 -0.00008 -0.00104 -0.00036 -0.00141 1.95558 D4 0.00018 0.00000 0.00000 -0.00001 -0.00001 0.00018 D5 1.94234 -0.00006 -0.00088 -0.00021 -0.00109 1.94125 D6 -1.95702 0.00008 0.00104 0.00036 0.00141 -1.95561 D7 0.00018 0.00000 0.00000 -0.00001 -0.00001 0.00018 D8 -1.94195 0.00006 0.00087 0.00020 0.00107 -1.94088 D9 1.95739 -0.00008 -0.00105 -0.00038 -0.00143 1.95597 D10 -0.00018 0.00000 0.00000 0.00001 0.00001 -0.00018 D11 1.94192 -0.00006 -0.00087 -0.00020 -0.00107 1.94085 D12 -1.95735 0.00008 0.00105 0.00037 0.00142 -1.95593 Item Value Threshold Converged? Maximum Force 0.000262 0.000450 YES RMS Force 0.000146 0.000300 YES Maximum Displacement 0.007003 0.001800 NO RMS Displacement 0.003554 0.001200 NO Predicted change in Energy=-3.289997D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.622569 1.411474 -0.005713 2 13 0 0.673901 -0.884751 0.005140 3 17 0 -1.624824 -0.887145 -0.000107 4 17 0 0.676126 1.413871 -0.000060 5 17 0 -2.338958 2.127862 1.826660 6 17 0 1.389960 -1.600793 -1.827495 7 35 0 1.468342 -1.679266 1.982570 8 35 0 -2.416661 2.205630 -1.983429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.247544 0.000000 3 Cl 2.298627 2.298732 0.000000 4 Cl 2.298703 2.298629 3.254081 0.000000 5 Cl 2.093804 4.633691 3.596850 3.596863 0.000000 6 Cl 4.633355 2.093802 3.596883 3.596843 6.415649 7 Br 4.802049 2.274340 3.758476 3.758447 5.386471 8 Br 2.274342 4.801712 3.758434 3.758453 3.811675 6 7 8 6 Cl 0.000000 7 Br 3.811679 0.000000 8 Br 5.385494 6.776048 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.505364 0.608844 -0.000036 2 13 0 -1.505298 -0.608717 0.000041 3 17 0 -0.000012 0.000272 -1.627048 4 17 0 -0.000053 0.000239 1.627033 5 17 0 1.750655 2.688231 0.000028 6 17 0 -1.750047 -2.688166 -0.000013 7 35 0 -3.292987 0.797266 -0.000007 8 35 0 3.292698 -0.797593 0.000005 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6239231 0.2262221 0.1890179 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.8134660661 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.63D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\elm111\3rdyearinorganiccomp\Part 2\Isomer 4\elm_isomer_4_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000641 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41629813 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000134735 -0.000130305 0.000081258 2 13 -0.000139146 0.000130411 -0.000080159 3 17 0.000046827 0.000038208 -0.000000704 4 17 -0.000042464 -0.000038297 -0.000000673 5 17 0.000014331 -0.000014420 -0.000003832 6 17 -0.000014160 0.000014150 0.000004000 7 35 0.000013184 -0.000013049 0.000059563 8 35 -0.000013307 0.000013302 -0.000059453 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139146 RMS 0.000064575 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093271 RMS 0.000048589 Search for a local minimum. Step number 12 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 DE= -4.18D-06 DEPred=-3.29D-06 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 8.36D-03 DXNew= 2.4000D+00 2.5085D-02 Trust test= 1.27D+00 RLast= 8.36D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05989 0.08825 0.08882 0.10119 0.13821 Eigenvalues --- 0.14170 0.16205 0.17088 0.17487 0.18095 Eigenvalues --- 0.18096 0.18139 0.18139 0.20038 0.20375 Eigenvalues --- 2.53482 2.59363 2.84103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-2.53961769D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.51750 -0.81118 0.24247 0.05121 Iteration 1 RMS(Cart)= 0.00104836 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34377 -0.00008 -0.00117 0.00005 -0.00112 4.34265 R2 4.34392 -0.00009 -0.00117 0.00005 -0.00112 4.34280 R3 3.95672 -0.00001 0.00006 -0.00010 -0.00004 3.95668 R4 4.29788 0.00006 0.00052 0.00002 0.00054 4.29843 R5 4.34397 -0.00009 -0.00117 0.00005 -0.00113 4.34285 R6 4.34378 -0.00008 -0.00117 0.00005 -0.00112 4.34266 R7 3.95671 -0.00001 0.00006 -0.00010 -0.00004 3.95667 R8 4.29788 0.00006 0.00052 0.00002 0.00054 4.29842 A1 1.57281 0.00009 0.00080 0.00004 0.00084 1.57366 A2 1.91737 -0.00002 -0.00022 0.00001 -0.00021 1.91716 A3 1.92939 -0.00003 -0.00030 -0.00003 -0.00033 1.92906 A4 1.91733 -0.00002 -0.00022 0.00001 -0.00021 1.91712 A5 1.92936 -0.00003 -0.00030 -0.00003 -0.00033 1.92903 A6 2.12007 0.00003 0.00034 0.00001 0.00034 2.12042 A7 1.57280 0.00009 0.00080 0.00004 0.00084 1.57364 A8 1.91732 -0.00002 -0.00022 0.00001 -0.00021 1.91712 A9 1.92936 -0.00003 -0.00030 -0.00003 -0.00033 1.92903 A10 1.91736 -0.00002 -0.00022 0.00001 -0.00021 1.91716 A11 1.92940 -0.00003 -0.00030 -0.00003 -0.00033 1.92907 A12 2.12008 0.00003 0.00034 0.00001 0.00034 2.12042 A13 1.56878 -0.00009 -0.00080 -0.00004 -0.00084 1.56794 A14 1.56879 -0.00009 -0.00080 -0.00004 -0.00084 1.56795 D1 -0.00018 0.00000 0.00000 0.00000 0.00001 -0.00017 D2 -1.94121 -0.00001 -0.00004 -0.00003 -0.00007 -1.94128 D3 1.95558 0.00000 -0.00004 -0.00002 -0.00006 1.95552 D4 0.00018 0.00000 0.00000 0.00000 -0.00001 0.00017 D5 1.94125 0.00001 0.00004 0.00003 0.00007 1.94132 D6 -1.95561 0.00000 0.00004 0.00002 0.00006 -1.95555 D7 0.00018 0.00000 0.00000 0.00000 -0.00001 0.00017 D8 -1.94088 -0.00001 -0.00005 -0.00004 -0.00008 -1.94097 D9 1.95597 0.00000 -0.00004 -0.00003 -0.00007 1.95590 D10 -0.00018 0.00000 0.00000 0.00000 0.00001 -0.00017 D11 1.94085 0.00001 0.00005 0.00004 0.00008 1.94093 D12 -1.95593 0.00000 0.00004 0.00003 0.00007 -1.95586 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.001900 0.001800 NO RMS Displacement 0.001048 0.001200 YES Predicted change in Energy=-4.041284D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.621787 1.410693 -0.005582 2 13 0 0.673119 -0.883971 0.005008 3 17 0 -1.625010 -0.887332 -0.000116 4 17 0 0.676313 1.414057 -0.000068 5 17 0 -2.337956 2.126856 1.826941 6 17 0 1.388967 -1.599803 -1.827768 7 35 0 1.467401 -1.678322 1.982898 8 35 0 -2.415731 2.204702 -1.983748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245333 0.000000 3 Cl 2.298034 2.298137 0.000000 4 Cl 2.298109 2.298036 3.254609 0.000000 5 Cl 2.093783 4.631532 3.596076 3.596090 0.000000 6 Cl 4.631208 2.093782 3.596107 3.596070 6.413645 7 Br 4.799912 2.274627 3.757794 3.757764 5.383721 8 Br 2.274629 4.799588 3.757753 3.757771 3.812278 6 7 8 6 Cl 0.000000 7 Br 3.812282 0.000000 8 Br 5.382780 6.774281 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.504000 0.609264 -0.000036 2 13 0 -1.503936 -0.609141 0.000039 3 17 0 -0.000011 0.000261 -1.627312 4 17 0 -0.000052 0.000231 1.627297 5 17 0 1.747949 2.688788 0.000025 6 17 0 -1.747363 -2.688725 -0.000014 7 35 0 -3.292259 0.796500 -0.000006 8 35 0 3.291982 -0.796815 0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6238426 0.2263814 0.1891302 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.9691387653 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.61D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\elm111\3rdyearinorganiccomp\Part 2\Isomer 4\elm_isomer_4_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000186 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41629861 A.U. after 7 cycles NFock= 7 Conv=0.16D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000961 0.000003442 0.000012188 2 13 -0.000005184 -0.000003322 -0.000011217 3 17 0.000004436 -0.000003980 -0.000000649 4 17 -0.000000277 0.000003889 -0.000000643 5 17 0.000000138 -0.000000205 0.000001109 6 17 0.000000054 -0.000000036 -0.000000953 7 35 0.000000482 -0.000000381 -0.000002385 8 35 -0.000000610 0.000000593 0.000002550 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012188 RMS 0.000004042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004604 RMS 0.000002679 Search for a local minimum. Step number 13 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 DE= -4.82D-07 DEPred=-4.04D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 3.06D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05901 0.08602 0.08882 0.10122 0.13553 Eigenvalues --- 0.14033 0.16347 0.17088 0.17477 0.18102 Eigenvalues --- 0.18102 0.18145 0.18145 0.20034 0.20373 Eigenvalues --- 2.53426 2.59389 2.84099 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.10977 -0.16717 0.08972 -0.02719 -0.00513 Iteration 1 RMS(Cart)= 0.00002374 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34265 0.00000 0.00000 0.00000 0.00000 4.34266 R2 4.34280 0.00000 0.00000 0.00000 0.00000 4.34280 R3 3.95668 0.00000 -0.00001 0.00001 -0.00001 3.95667 R4 4.29843 0.00000 0.00000 0.00000 0.00000 4.29843 R5 4.34285 0.00000 0.00000 0.00000 0.00000 4.34285 R6 4.34266 0.00000 0.00000 0.00000 0.00000 4.34266 R7 3.95667 0.00000 -0.00001 0.00001 -0.00001 3.95667 R8 4.29842 0.00000 0.00000 0.00000 0.00000 4.29842 A1 1.57366 0.00000 0.00001 0.00000 0.00000 1.57366 A2 1.91716 0.00000 0.00000 0.00002 0.00002 1.91718 A3 1.92906 0.00000 0.00000 -0.00002 -0.00002 1.92904 A4 1.91712 0.00000 0.00000 0.00002 0.00002 1.91714 A5 1.92903 0.00000 0.00000 -0.00002 -0.00002 1.92901 A6 2.12042 0.00000 -0.00001 0.00000 -0.00001 2.12041 A7 1.57364 0.00000 0.00001 0.00000 0.00000 1.57365 A8 1.91712 0.00000 0.00000 0.00002 0.00002 1.91714 A9 1.92903 0.00000 0.00000 -0.00002 -0.00002 1.92901 A10 1.91716 0.00000 0.00000 0.00002 0.00002 1.91718 A11 1.92907 0.00000 0.00000 -0.00002 -0.00002 1.92905 A12 2.12042 0.00000 -0.00001 0.00000 -0.00001 2.12042 A13 1.56794 0.00000 -0.00001 0.00000 0.00000 1.56793 A14 1.56795 0.00000 -0.00001 0.00000 0.00000 1.56794 D1 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D2 -1.94128 0.00000 -0.00001 -0.00002 -0.00003 -1.94131 D3 1.95552 0.00000 0.00000 -0.00002 -0.00002 1.95550 D4 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D5 1.94132 0.00000 0.00001 0.00002 0.00002 1.94134 D6 -1.95555 0.00000 0.00000 0.00002 0.00002 -1.95553 D7 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D8 -1.94097 0.00000 -0.00001 -0.00003 -0.00003 -1.94100 D9 1.95590 0.00000 0.00000 -0.00003 -0.00003 1.95587 D10 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D11 1.94093 0.00000 0.00001 0.00003 0.00003 1.94096 D12 -1.95586 0.00000 0.00000 0.00003 0.00003 -1.95583 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000054 0.001800 YES RMS Displacement 0.000024 0.001200 YES Predicted change in Energy=-6.158890D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.298 -DE/DX = 0.0 ! ! R2 R(1,4) 2.2981 -DE/DX = 0.0 ! ! R3 R(1,5) 2.0938 -DE/DX = 0.0 ! ! R4 R(1,8) 2.2746 -DE/DX = 0.0 ! ! R5 R(2,3) 2.2981 -DE/DX = 0.0 ! ! R6 R(2,4) 2.298 -DE/DX = 0.0 ! ! R7 R(2,6) 2.0938 -DE/DX = 0.0 ! ! R8 R(2,7) 2.2746 -DE/DX = 0.0 ! ! A1 A(3,1,4) 90.1639 -DE/DX = 0.0 ! ! A2 A(3,1,5) 109.8452 -DE/DX = 0.0 ! ! A3 A(3,1,8) 110.527 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.8429 -DE/DX = 0.0 ! ! A5 A(4,1,8) 110.5251 -DE/DX = 0.0 ! ! A6 A(5,1,8) 121.4909 -DE/DX = 0.0 ! ! A7 A(3,2,4) 90.1631 -DE/DX = 0.0 ! ! A8 A(3,2,6) 109.8427 -DE/DX = 0.0 ! ! A9 A(3,2,7) 110.5252 -DE/DX = 0.0 ! ! A10 A(4,2,6) 109.8449 -DE/DX = 0.0 ! ! A11 A(4,2,7) 110.5275 -DE/DX = 0.0 ! ! A12 A(6,2,7) 121.4913 -DE/DX = 0.0 ! ! A13 A(1,3,2) 89.8362 -DE/DX = 0.0 ! ! A14 A(1,4,2) 89.8368 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) -0.0097 -DE/DX = 0.0 ! ! D2 D(5,1,3,2) -111.2271 -DE/DX = 0.0 ! ! D3 D(8,1,3,2) 112.0431 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) 0.0097 -DE/DX = 0.0 ! ! D5 D(5,1,4,2) 111.2292 -DE/DX = 0.0 ! ! D6 D(8,1,4,2) -112.0449 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) 0.0097 -DE/DX = 0.0 ! ! D8 D(6,2,3,1) -111.2091 -DE/DX = 0.0 ! ! D9 D(7,2,3,1) 112.0646 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) -0.0097 -DE/DX = 0.0 ! ! D11 D(6,2,4,1) 111.2071 -DE/DX = 0.0 ! ! D12 D(7,2,4,1) -112.0624 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.621787 1.410693 -0.005582 2 13 0 0.673119 -0.883971 0.005008 3 17 0 -1.625010 -0.887332 -0.000116 4 17 0 0.676313 1.414057 -0.000068 5 17 0 -2.337956 2.126856 1.826941 6 17 0 1.388967 -1.599803 -1.827768 7 35 0 1.467401 -1.678322 1.982898 8 35 0 -2.415731 2.204702 -1.983748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245333 0.000000 3 Cl 2.298034 2.298137 0.000000 4 Cl 2.298109 2.298036 3.254609 0.000000 5 Cl 2.093783 4.631532 3.596076 3.596090 0.000000 6 Cl 4.631208 2.093782 3.596107 3.596070 6.413645 7 Br 4.799912 2.274627 3.757794 3.757764 5.383721 8 Br 2.274629 4.799588 3.757753 3.757771 3.812278 6 7 8 6 Cl 0.000000 7 Br 3.812282 0.000000 8 Br 5.382780 6.774281 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.504000 0.609264 -0.000036 2 13 0 -1.503936 -0.609141 0.000039 3 17 0 -0.000011 0.000261 -1.627312 4 17 0 -0.000052 0.000231 1.627297 5 17 0 1.747949 2.688788 0.000025 6 17 0 -1.747363 -2.688725 -0.000014 7 35 0 -3.292259 0.796500 -0.000006 8 35 0 3.291982 -0.796815 0.000006 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6238426 0.2263814 0.1891302 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.59185-101.59183-101.53721-101.53720 -56.16347 Alpha occ. eigenvalues -- -56.16345 -9.52758 -9.52752 -9.47097 -9.47096 Alpha occ. eigenvalues -- -7.28555 -7.28553 -7.28467 -7.28466 -7.28124 Alpha occ. eigenvalues -- -7.28121 -7.23059 -7.23059 -7.22593 -7.22593 Alpha occ. eigenvalues -- -7.22572 -7.22571 -4.25131 -4.25130 -2.80530 Alpha occ. eigenvalues -- -2.80530 -2.80451 -2.80448 -2.80280 -2.80279 Alpha occ. eigenvalues -- -0.91068 -0.88778 -0.83727 -0.83553 -0.78031 Alpha occ. eigenvalues -- -0.77930 -0.51124 -0.50848 -0.46395 -0.43352 Alpha occ. eigenvalues -- -0.42997 -0.41238 -0.40893 -0.40143 -0.38860 Alpha occ. eigenvalues -- -0.37179 -0.35663 -0.35271 -0.34931 -0.34823 Alpha occ. eigenvalues -- -0.32584 -0.32054 -0.32036 -0.31845 Alpha virt. eigenvalues -- -0.06385 -0.04768 -0.03206 0.01408 0.01971 Alpha virt. eigenvalues -- 0.02806 0.03035 0.05056 0.08428 0.11544 Alpha virt. eigenvalues -- 0.13242 0.14618 0.15181 0.16957 0.18324 Alpha virt. eigenvalues -- 0.19617 0.27902 0.32943 0.33017 0.33246 Alpha virt. eigenvalues -- 0.33674 0.35194 0.37259 0.37423 0.37830 Alpha virt. eigenvalues -- 0.41233 0.43375 0.44135 0.47425 0.47873 Alpha virt. eigenvalues -- 0.49369 0.52523 0.53268 0.53314 0.53585 Alpha virt. eigenvalues -- 0.54344 0.55200 0.55377 0.58853 0.61792 Alpha virt. eigenvalues -- 0.61941 0.63476 0.63954 0.64568 0.64677 Alpha virt. eigenvalues -- 0.67047 0.68884 0.74317 0.79833 0.80541 Alpha virt. eigenvalues -- 0.81851 0.84457 0.84683 0.84805 0.85501 Alpha virt. eigenvalues -- 0.85655 0.86736 0.89814 0.95096 0.95469 Alpha virt. eigenvalues -- 0.96896 0.97993 1.05161 1.06564 1.09200 Alpha virt. eigenvalues -- 1.14466 1.25526 1.25847 19.29769 19.40994 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.291023 -0.044004 0.199193 0.199161 0.419849 -0.004646 2 Al -0.044004 11.291021 0.199152 0.199189 -0.004646 0.419846 3 Cl 0.199193 0.199152 16.883728 -0.050041 -0.018516 -0.018515 4 Cl 0.199161 0.199189 -0.050041 16.883713 -0.018516 -0.018517 5 Cl 0.419849 -0.004646 -0.018516 -0.018516 16.823165 -0.000003 6 Cl -0.004646 0.419846 -0.018515 -0.018517 -0.000003 16.823164 7 Br -0.001673 0.448377 -0.017999 -0.018001 0.000001 -0.017330 8 Br 0.448371 -0.001670 -0.018001 -0.018000 -0.017330 0.000001 7 8 1 Al -0.001673 0.448371 2 Al 0.448377 -0.001670 3 Cl -0.017999 -0.018001 4 Cl -0.018001 -0.018000 5 Cl 0.000001 -0.017330 6 Cl -0.017330 0.000001 7 Br 6.756358 -0.000003 8 Br -0.000003 6.756370 Mulliken charges: 1 1 Al 0.492727 2 Al 0.492735 3 Cl -0.159000 4 Cl -0.158989 5 Cl -0.184004 6 Cl -0.184002 7 Br -0.149731 8 Br -0.149737 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492727 2 Al 0.492735 3 Cl -0.159000 4 Cl -0.158989 5 Cl -0.184004 6 Cl -0.184002 7 Br -0.149731 8 Br -0.149737 Electronic spatial extent (au): = 2636.8342 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 0.0003 Z= 0.0001 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.9630 YY= -114.5757 ZZ= -102.9046 XY= -0.3469 XZ= -0.0004 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4819 YY= -3.0946 ZZ= 8.5765 XY= -0.3469 XZ= -0.0004 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0096 YYY= -0.0125 ZZZ= 0.0003 XYY= -0.0057 XXY= -0.0050 XXZ= 0.0000 XZZ= -0.0033 YZZ= -0.0031 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3051.9544 YYYY= -1434.0188 ZZZZ= -521.3806 XXXY= -194.1657 XXXZ= 0.0005 YYYX= -216.1930 YYYZ= 0.0002 ZZZX= 0.0014 ZZZY= -0.0005 XXYY= -743.5481 XXZZ= -568.9873 YYZZ= -325.7471 XXYZ= -0.0015 YYXZ= 0.0006 ZZXY= -54.2078 N-N= 8.239691387653D+02 E-N=-7.231366204825D+03 KE= 2.329924571911D+03 1|1| IMPERIAL COLLEGE-CHWS-273|FOpt|RB3LYP|Gen|Al2Br2Cl4|ELM111|03-Mar -2014|0||# opt(maxcycle=50) b3lyp/gen geom=connectivity pseudo=read gf input||Isomer 4 opt||0,1|Al,-1.6217871864,1.4106931412,-0.0055823222|A l,0.6731188073,-0.8839707719,0.0050084145|Cl,-1.6250097502,-0.88733185 68,-0.0001160754|Cl,0.6763128084,1.4140574919,-0.0000678149|Cl,-2.3379 56027,2.1268564959,1.8269409574|Cl,1.3889673323,-1.5998033399,-1.82776 76783|Br,1.4674014137,-1.6783222606,1.9828984459|Br,-2.4157311682,2.20 47018502,-1.983748437||Version=EM64W-G09RevD.01|State=1-A|HF=-2352.416 2986|RMSD=1.638e-009|RMSF=4.042e-006|Dipole=0.0000504,-0.0000207,0.000 1592|Quadrupole=1.1871565,1.1871198,-2.3742763,5.1892667,-0.3094564,0. 3096144|PG=C01 [X(Al2Br2Cl4)]||@ A MAN THINKING OR WORKING IS ALWAYS ALONE, LET HIM BE WHERE HE WILL. -- THOREAU Job cpu time: 0 days 0 hours 3 minutes 6.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 03 12:07:16 2014.