Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5628. 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 18-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\ss2510\Year 3\Inorganic computational Lab\Lewis acid proje ct\Al2Cl4Br2\1 Br Bridge\C1 bridge.chk Default route: MaxDisk=10GB ----------------------------------------------------- # opt b3lyp/gen geom=connectivity gfinput pseudo=read ----------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------- C1 1 bridge ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Br 1.57376 -0.23507 -0.41645 Al -0.19436 -0.5762 1.30192 Cl -0.26902 -2.59434 1.85322 Cl -0.32136 -1.27307 -3.48963 Cl -0.15267 2.27403 -2.6141 Al -0.22733 0.25589 -2.06281 Br -0.08701 1.16938 2.93089 Cl -1.99545 -0.08524 -0.34443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.4891 estimate D2E/DX2 ! ! R2 R(1,6) 2.4891 estimate D2E/DX2 ! ! R3 R(2,3) 2.0934 estimate D2E/DX2 ! ! R4 R(2,7) 2.39 estimate D2E/DX2 ! ! R5 R(2,8) 2.4891 estimate D2E/DX2 ! ! R6 R(4,6) 2.0934 estimate D2E/DX2 ! ! R7 R(5,6) 2.0934 estimate D2E/DX2 ! ! R8 R(6,8) 2.4891 estimate D2E/DX2 ! ! A1 A(2,1,6) 88.2608 estimate D2E/DX2 ! ! A2 A(1,2,3) 109.8319 estimate D2E/DX2 ! ! A3 A(1,2,7) 109.7876 estimate D2E/DX2 ! ! A4 A(1,2,8) 91.7392 estimate D2E/DX2 ! ! A5 A(3,2,7) 121.75 estimate D2E/DX2 ! ! A6 A(3,2,8) 109.7876 estimate D2E/DX2 ! ! A7 A(7,2,8) 109.8319 estimate D2E/DX2 ! ! A8 A(1,6,4) 109.8319 estimate D2E/DX2 ! ! A9 A(1,6,5) 109.7876 estimate D2E/DX2 ! ! A10 A(1,6,8) 91.7392 estimate D2E/DX2 ! ! A11 A(4,6,5) 121.75 estimate D2E/DX2 ! ! A12 A(4,6,8) 109.7876 estimate D2E/DX2 ! ! A13 A(5,6,8) 109.8319 estimate D2E/DX2 ! ! A14 A(2,8,6) 88.2608 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 111.7769 estimate D2E/DX2 ! ! D2 D(6,1,2,7) -111.8168 estimate D2E/DX2 ! ! D3 D(6,1,2,8) 0.0 estimate D2E/DX2 ! ! D4 D(2,1,6,4) -111.7769 estimate D2E/DX2 ! ! D5 D(2,1,6,5) 111.8168 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 0.0 estimate D2E/DX2 ! ! D7 D(1,2,8,6) 0.0 estimate D2E/DX2 ! ! D8 D(3,2,8,6) -111.8168 estimate D2E/DX2 ! ! D9 D(7,2,8,6) 111.7769 estimate D2E/DX2 ! ! D10 D(1,6,8,2) 0.0 estimate D2E/DX2 ! ! D11 D(4,6,8,2) 111.8168 estimate D2E/DX2 ! ! D12 D(5,6,8,2) -111.7769 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 1.573765 -0.235072 -0.416450 2 13 0 -0.194364 -0.576198 1.301923 3 17 0 -0.269021 -2.594337 1.853217 4 17 0 -0.321361 -1.273072 -3.489630 5 17 0 -0.152668 2.274026 -2.614099 6 13 0 -0.227326 0.255886 -2.062805 7 35 0 -0.087006 1.169376 2.930894 8 17 0 -1.995454 -0.085240 -0.344432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Al 2.489066 0.000000 3 Cl 3.756778 2.093415 0.000000 4 Cl 3.756778 4.843629 5.504044 0.000000 5 Cl 3.755769 4.843629 6.608434 3.657446 0.000000 6 Al 2.489066 3.466244 4.843629 2.093415 2.093415 7 Br 3.991910 2.390000 3.919190 6.873398 5.654336 8 Cl 3.573088 2.489066 3.755769 3.755769 3.756778 6 7 8 6 Al 0.000000 7 Br 5.078502 0.000000 8 Cl 2.489066 3.992993 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 35 0 -0.416450 0.235072 1.573765 2 13 0 1.301923 0.576198 -0.194364 3 17 0 1.853217 2.594337 -0.269021 4 17 0 -3.489630 1.273072 -0.321361 5 17 0 -2.614099 -2.274026 -0.152668 6 13 0 -2.062805 -0.255886 -0.227326 7 35 0 2.930894 -1.169376 -0.087006 8 17 0 -0.344432 0.085240 -1.995454 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5377511 0.2545710 0.2259756 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 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 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 13 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 17 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 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 **** 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 0.1398310000D+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 **** 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 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 769.5587099599 Hartrees. Warning! Br atom 1 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= 686 LenP2D= 4040. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.85D-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) = -2352.39978832 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0098 ********************************************************************** 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 -- -101.57772-101.54431-101.54161-101.54116 -56.17424 Alpha occ. eigenvalues -- -56.16900 -9.50970 -9.47794 -9.47527 -9.47483 Alpha occ. eigenvalues -- -7.26788 -7.26740 -7.26358 -7.23771 -7.23499 Alpha occ. eigenvalues -- -7.23455 -7.23283 -7.23264 -7.23020 -7.22998 Alpha occ. eigenvalues -- -7.22975 -7.22953 -4.26007 -4.25552 -2.81419 Alpha occ. eigenvalues -- -2.81333 -2.81139 -2.80973 -2.80881 -2.80677 Alpha occ. eigenvalues -- -0.86925 -0.84605 -0.84352 -0.83484 -0.83396 Alpha occ. eigenvalues -- -0.76849 -0.49258 -0.48630 -0.43259 -0.42776 Alpha occ. eigenvalues -- -0.41749 -0.40806 -0.39218 -0.39005 -0.37753 Alpha occ. eigenvalues -- -0.36684 -0.36112 -0.35976 -0.35373 -0.35207 Alpha occ. eigenvalues -- -0.34706 -0.34217 -0.31534 -0.31326 Alpha virt. eigenvalues -- -0.09121 -0.07427 -0.04004 0.00164 0.01173 Alpha virt. eigenvalues -- 0.01406 0.01945 0.04356 0.08694 0.11918 Alpha virt. eigenvalues -- 0.13041 0.14720 0.15660 0.17405 0.18081 Alpha virt. eigenvalues -- 0.21083 0.30907 0.32380 0.32926 0.33205 Alpha virt. eigenvalues -- 0.33370 0.34805 0.37831 0.40050 0.41021 Alpha virt. eigenvalues -- 0.42046 0.43929 0.44021 0.46666 0.46925 Alpha virt. eigenvalues -- 0.49108 0.50561 0.51480 0.53107 0.53294 Alpha virt. eigenvalues -- 0.54631 0.56528 0.58613 0.59728 0.60376 Alpha virt. eigenvalues -- 0.60881 0.62003 0.63176 0.64284 0.65207 Alpha virt. eigenvalues -- 0.66005 0.69678 0.74106 0.82423 0.83115 Alpha virt. eigenvalues -- 0.83551 0.84662 0.84783 0.84868 0.84954 Alpha virt. eigenvalues -- 0.85191 0.85847 0.91195 0.91802 0.93193 Alpha virt. eigenvalues -- 0.94631 0.96022 0.99777 1.00073 1.03839 Alpha virt. eigenvalues -- 1.21420 1.23618 1.27213 19.11726 19.51567 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Br 6.798320 0.210269 -0.017616 -0.017797 -0.017864 0.213091 2 Al 0.210269 11.294739 0.406067 -0.003216 -0.003241 -0.034464 3 Cl -0.017616 0.406067 16.816136 0.000031 -0.000001 -0.003857 4 Cl -0.017797 -0.003216 0.000031 16.815717 -0.017200 0.413390 5 Cl -0.017864 -0.003241 -0.000001 -0.017200 16.813883 0.413545 6 Al 0.213091 -0.034464 -0.003857 0.413390 0.413545 11.269701 7 Br -0.016180 0.403084 -0.014372 -0.000001 0.000019 -0.002907 8 Cl -0.036443 0.161034 -0.013639 -0.013777 -0.013761 0.166082 7 8 1 Br -0.016180 -0.036443 2 Al 0.403084 0.161034 3 Cl -0.014372 -0.013639 4 Cl -0.000001 -0.013777 5 Cl 0.000019 -0.013761 6 Al -0.002907 0.166082 7 Br 6.839522 -0.012098 8 Cl -0.012098 17.055626 Mulliken charges: 1 1 Br -0.115781 2 Al 0.565728 3 Cl -0.172750 4 Cl -0.177147 5 Cl -0.175379 6 Al 0.565420 7 Br -0.197067 8 Cl -0.293024 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br -0.115781 2 Al 0.565728 3 Cl -0.172750 4 Cl -0.177147 5 Cl -0.175379 6 Al 0.565420 7 Br -0.197067 8 Cl -0.293024 Electronic spatial extent (au): = 3309.9706 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4932 Y= 0.4356 Z= 0.5519 Tot= 0.8588 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.1958 YY= -114.0043 ZZ= -105.2612 XY= 0.8733 XZ= -0.3895 YZ= 0.4069 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3753 YY= -2.1838 ZZ= 6.5592 XY= 0.8733 XZ= -0.3895 YZ= 0.4069 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 87.5243 YYY= -34.4173 ZZZ= 54.0647 XYY= 30.5877 XXY= -9.5232 XXZ= 19.7768 XZZ= 27.2378 YZZ= -10.3097 YYZ= 19.3348 XYZ= -0.3462 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3224.5476 YYYY= -1330.0590 ZZZZ= -682.2396 XXXY= -118.5548 XXXZ= -35.4071 YYYX= -140.9492 YYYZ= 15.5774 ZZZX= -31.4651 ZZZY= 17.1026 XXYY= -764.1839 XXZZ= -616.8204 YYZZ= -340.0377 XXYZ= 6.5937 YYXZ= -10.0048 ZZXY= -34.6113 N-N= 7.695587099599D+02 E-N=-7.122865476394D+03 KE= 2.329546759297D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 686 LenP2D= 4040. 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 35 -0.003903795 0.000167300 0.000617985 2 13 -0.011767812 0.019223305 0.003973822 3 17 -0.000579042 0.001737422 -0.000555841 4 17 -0.000575131 0.000549956 0.001618704 5 17 -0.000700717 -0.001375389 0.001162890 6 13 -0.012424740 -0.001593827 0.010019627 7 35 -0.001620583 -0.017375692 -0.016691619 8 17 0.031571819 -0.001333074 -0.000145567 ------------------------------------------------------------------- Cartesian Forces: Max 0.031571819 RMS 0.009977361 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024140784 RMS 0.006627917 Search for a local minimum. Step number 1 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.07772 0.07803 0.08882 0.09856 Eigenvalues --- 0.10254 0.10263 0.13905 0.13905 0.13905 Eigenvalues --- 0.13905 0.16009 0.16479 0.17389 0.25000 Eigenvalues --- 0.25767 0.25767 0.25767 RFO step: Lambda=-1.35348304D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.851 Iteration 1 RMS(Cart)= 0.05440938 RMS(Int)= 0.00042435 Iteration 2 RMS(Cart)= 0.00075687 RMS(Int)= 0.00018124 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00018124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70365 -0.00224 0.00000 -0.03052 -0.03067 4.67298 R2 4.70365 -0.00158 0.00000 -0.02429 -0.02444 4.67922 R3 3.95598 -0.00180 0.00000 -0.00565 -0.00565 3.95033 R4 4.51645 -0.02414 0.00000 -0.20078 -0.20078 4.31567 R5 4.70365 -0.02046 0.00000 -0.15401 -0.15385 4.54980 R6 3.95598 -0.00148 0.00000 -0.00465 -0.00465 3.95134 R7 3.95598 -0.00166 0.00000 -0.00520 -0.00520 3.95078 R8 4.70365 -0.01984 0.00000 -0.14936 -0.14921 4.55444 A1 1.54044 -0.00089 0.00000 -0.01521 -0.01592 1.52452 A2 1.91693 0.00151 0.00000 0.00703 0.00699 1.92392 A3 1.91616 0.00103 0.00000 0.00412 0.00406 1.92021 A4 1.60115 -0.00274 0.00000 -0.00923 -0.00921 1.59194 A5 2.12494 0.00042 0.00000 0.00355 0.00350 2.12844 A6 1.91616 -0.00034 0.00000 -0.00327 -0.00326 1.91289 A7 1.91693 -0.00071 0.00000 -0.00562 -0.00563 1.91130 A8 1.91693 0.00100 0.00000 0.00415 0.00408 1.92100 A9 1.91616 0.00105 0.00000 0.00498 0.00491 1.92107 A10 1.60115 -0.00301 0.00000 -0.01161 -0.01162 1.58953 A11 2.12494 0.00144 0.00000 0.00861 0.00855 2.13348 A12 1.91616 -0.00082 0.00000 -0.00604 -0.00605 1.91011 A13 1.91693 -0.00085 0.00000 -0.00559 -0.00558 1.91134 A14 1.54044 0.00664 0.00000 0.03605 0.03676 1.57720 D1 1.95088 -0.00128 0.00000 -0.00623 -0.00627 1.94460 D2 -1.95157 0.00160 0.00000 0.00876 0.00880 -1.94278 D3 0.00000 -0.00008 0.00000 -0.00026 -0.00025 -0.00025 D4 -1.95088 0.00200 0.00000 0.01068 0.01072 -1.94015 D5 1.95157 -0.00185 0.00000 -0.00952 -0.00957 1.94200 D6 0.00000 0.00008 0.00000 0.00026 0.00025 0.00025 D7 0.00000 0.00008 0.00000 0.00026 0.00026 0.00026 D8 -1.95157 -0.00038 0.00000 -0.00305 -0.00306 -1.95463 D9 1.95088 -0.00003 0.00000 0.00000 0.00002 1.95090 D10 0.00000 -0.00008 0.00000 -0.00026 -0.00026 -0.00026 D11 1.95157 -0.00035 0.00000 -0.00150 -0.00147 1.95010 D12 -1.95088 0.00015 0.00000 0.00002 -0.00001 -1.95088 Item Value Threshold Converged? Maximum Force 0.024141 0.000450 NO RMS Force 0.006628 0.000300 NO Maximum Displacement 0.184287 0.001800 NO RMS Displacement 0.054817 0.001200 NO Predicted change in Energy=-7.223704D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 1.579943 -0.226999 -0.407561 2 13 0 -0.191015 -0.557388 1.286389 3 17 0 -0.293703 -2.570052 1.841828 4 17 0 -0.347114 -1.280632 -3.446044 5 17 0 -0.176953 2.272915 -2.579816 6 13 0 -0.224675 0.255625 -2.032884 7 35 0 -0.116117 1.120934 2.833373 8 17 0 -1.903803 -0.079034 -0.336669 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Al 2.472836 0.000000 3 Cl 3.749693 2.090425 0.000000 4 Cl 3.749142 4.789924 5.443073 0.000000 5 Cl 3.748992 4.791487 6.558879 3.661558 0.000000 6 Al 2.476135 3.417557 4.796103 2.090956 2.090663 7 Br 3.898358 2.283754 3.825975 6.726958 5.534742 8 Cl 3.487607 2.407651 3.680142 3.679040 3.680405 6 7 8 6 Al 0.000000 7 Br 4.943784 0.000000 8 Cl 2.410106 3.832090 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 35 0 -0.398470 0.232515 1.580863 2 13 0 1.304505 0.533862 -0.186617 3 17 0 1.888119 2.538292 -0.293998 4 17 0 -3.417001 1.322266 -0.357430 5 17 0 -2.600675 -2.242424 -0.174104 6 13 0 -2.025645 -0.233080 -0.226556 7 35 0 2.827820 -1.165540 -0.102494 8 17 0 -0.320586 0.072789 -1.902214 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5507709 0.2648514 0.2344522 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 780.6175800070 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 7 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= 688 LenP2D= 4086. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.29D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ss2510\Year 3\Inorganic computational Lab\Lewis acid project\Al2Cl4Br2\1 Br Bridge\C1 bridge.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999978 0.000439 0.000215 0.006676 Ang= 0.77 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) = -2352.40808898 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 688 LenP2D= 4086. 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 35 0.000705013 -0.000167260 -0.000634797 2 13 -0.009865751 0.004956020 -0.005307216 3 17 -0.000253047 -0.000482404 -0.000127707 4 17 -0.000211048 -0.000038558 0.000156895 5 17 -0.000237399 -0.000018843 0.000161138 6 13 -0.009681222 -0.001493455 0.008034156 7 35 -0.000381738 -0.001792473 -0.001496933 8 17 0.019925192 -0.000963027 -0.000785535 ------------------------------------------------------------------- Cartesian Forces: Max 0.019925192 RMS 0.005462438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013189324 RMS 0.003305108 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.30D-03 DEPred=-7.22D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0163D-01 Trust test= 1.15D+00 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.05717 0.07828 0.07993 0.09994 Eigenvalues --- 0.10247 0.12474 0.13733 0.13753 0.13764 Eigenvalues --- 0.13799 0.16100 0.16654 0.17469 0.24924 Eigenvalues --- 0.25765 0.25767 0.25867 RFO step: Lambda=-2.64258083D-03 EMin= 2.30000342D-03 Quartic linear search produced a step of 0.50338. Iteration 1 RMS(Cart)= 0.04916917 RMS(Int)= 0.00067072 Iteration 2 RMS(Cart)= 0.00132563 RMS(Int)= 0.00036049 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00036049 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.67298 0.00095 -0.01544 0.02241 0.00666 4.67965 R2 4.67922 0.00021 -0.01230 0.00622 -0.00637 4.67285 R3 3.95033 0.00044 -0.00284 0.00485 0.00201 3.95234 R4 4.31567 -0.00234 -0.10107 0.07151 -0.02956 4.28611 R5 4.54980 -0.01278 -0.07745 -0.10430 -0.18144 4.36836 R6 3.95134 -0.00006 -0.00234 0.00152 -0.00081 3.95052 R7 3.95078 -0.00007 -0.00262 0.00174 -0.00087 3.94991 R8 4.55444 -0.01319 -0.07511 -0.11145 -0.18624 4.36820 A1 1.52452 -0.00168 -0.00801 -0.02265 -0.03211 1.49241 A2 1.92392 0.00024 0.00352 -0.00214 0.00129 1.92521 A3 1.92021 0.00099 0.00204 0.00742 0.00942 1.92963 A4 1.59194 -0.00139 -0.00464 -0.00625 -0.01088 1.58106 A5 2.12844 0.00009 0.00176 0.00093 0.00262 2.13105 A6 1.91289 -0.00041 -0.00164 -0.00432 -0.00596 1.90693 A7 1.91130 0.00008 -0.00283 0.00237 -0.00046 1.91084 A8 1.92100 0.00036 0.00205 0.00153 0.00350 1.92450 A9 1.92107 0.00054 0.00247 0.00134 0.00374 1.92481 A10 1.58953 -0.00114 -0.00585 -0.00108 -0.00686 1.58266 A11 2.13348 0.00025 0.00430 -0.00072 0.00352 2.13700 A12 1.91011 -0.00027 -0.00304 -0.00042 -0.00346 1.90664 A13 1.91134 -0.00013 -0.00281 -0.00076 -0.00360 1.90775 A14 1.57720 0.00422 0.01850 0.02998 0.04986 1.62706 D1 1.94460 -0.00081 -0.00316 -0.00632 -0.00953 1.93507 D2 -1.94278 0.00047 0.00443 -0.00005 0.00443 -1.93835 D3 -0.00025 0.00016 -0.00013 0.00122 0.00107 0.00081 D4 -1.94015 0.00053 0.00540 -0.00059 0.00485 -1.93530 D5 1.94200 -0.00067 -0.00482 -0.00225 -0.00709 1.93491 D6 0.00025 -0.00016 0.00013 -0.00122 -0.00107 -0.00081 D7 0.00026 -0.00017 0.00013 -0.00125 -0.00113 -0.00087 D8 -1.95463 0.00019 -0.00154 0.00422 0.00264 -1.95199 D9 1.95090 0.00036 0.00001 0.00467 0.00468 1.95558 D10 -0.00026 0.00017 -0.00013 0.00125 0.00113 0.00087 D11 1.95010 0.00006 -0.00074 0.00240 0.00170 1.95180 D12 -1.95088 0.00005 0.00000 0.00036 0.00033 -1.95055 Item Value Threshold Converged? Maximum Force 0.013189 0.000450 NO RMS Force 0.003305 0.000300 NO Maximum Displacement 0.205830 0.001800 NO RMS Displacement 0.049878 0.001200 NO Predicted change in Energy=-3.037796D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 1.606069 -0.227176 -0.412025 2 13 0 -0.191634 -0.545002 1.261182 3 17 0 -0.326274 -2.559200 1.808166 4 17 0 -0.381099 -1.290018 -3.409940 5 17 0 -0.207731 2.266935 -2.546631 6 13 0 -0.225867 0.248669 -2.003297 7 35 0 -0.152017 1.121543 2.799166 8 17 0 -1.794882 -0.080383 -0.338005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Al 2.476362 0.000000 3 Cl 3.755201 2.091486 0.000000 4 Cl 3.750462 4.733955 5.370518 0.000000 5 Cl 3.750600 4.733570 6.501529 3.664324 0.000000 6 Al 2.472764 3.359748 4.735130 2.090526 2.090200 7 Br 3.901494 2.268113 3.815798 6.664916 5.467410 8 Cl 3.404922 2.311638 3.592686 3.591488 3.592628 6 7 8 6 Al 0.000000 7 Br 4.881702 0.000000 8 Cl 2.311554 3.739716 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 35 0 -0.406847 0.240319 1.604839 2 13 0 1.281528 0.527285 -0.183850 3 17 0 1.846896 2.535382 -0.332907 4 17 0 -3.381520 1.310753 -0.412945 5 17 0 -2.550341 -2.251773 -0.201237 6 13 0 -1.989399 -0.238512 -0.233860 7 35 0 2.804678 -1.152016 -0.118287 8 17 0 -0.310432 0.061835 -1.794034 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5552348 0.2710000 0.2389773 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.9853274575 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 7 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= 694 LenP2D= 4112. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.83D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ss2510\Year 3\Inorganic computational Lab\Lewis acid project\Al2Cl4Br2\1 Br Bridge\C1 bridge.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002040 0.001048 -0.002282 Ang= 0.37 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) = -2352.41099353 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4112. 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 35 0.002614007 -0.000270160 -0.000157908 2 13 -0.002254459 0.000019060 -0.002187434 3 17 0.000183826 -0.000774974 0.000412558 4 17 0.000141330 -0.000295282 -0.000825631 5 17 0.000164810 0.000675173 -0.000587974 6 13 -0.002305611 -0.000430188 0.001886797 7 35 0.000193444 0.001211773 0.001741327 8 17 0.001262653 -0.000135403 -0.000281734 ------------------------------------------------------------------- Cartesian Forces: Max 0.002614007 RMS 0.001199164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002075362 RMS 0.000727129 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.90D-03 DEPred=-3.04D-03 R= 9.56D-01 TightC=F SS= 1.41D+00 RLast= 2.70D-01 DXNew= 8.4853D-01 8.0871D-01 Trust test= 9.56D-01 RLast= 2.70D-01 DXMaxT set to 8.09D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.06394 0.07863 0.07950 0.10108 Eigenvalues --- 0.10246 0.12938 0.13614 0.13628 0.13640 Eigenvalues --- 0.14083 0.16458 0.16827 0.17540 0.24970 Eigenvalues --- 0.25767 0.25769 0.26005 RFO step: Lambda=-1.26621868D-04 EMin= 2.30000958D-03 Quartic linear search produced a step of 0.05488. Iteration 1 RMS(Cart)= 0.00552012 RMS(Int)= 0.00002013 Iteration 2 RMS(Cart)= 0.00002192 RMS(Int)= 0.00001177 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.67965 0.00137 0.00037 0.01467 0.01503 4.69468 R2 4.67285 0.00129 -0.00035 0.01512 0.01476 4.68761 R3 3.95234 0.00084 0.00011 0.00289 0.00300 3.95534 R4 4.28611 0.00208 -0.00162 0.01432 0.01269 4.29881 R5 4.36836 -0.00091 -0.00996 -0.00453 -0.01448 4.35388 R6 3.95052 0.00076 -0.00004 0.00282 0.00277 3.95329 R7 3.94991 0.00081 -0.00005 0.00295 0.00291 3.95281 R8 4.36820 -0.00120 -0.01022 -0.00679 -0.01700 4.35121 A1 1.49241 -0.00110 -0.00176 -0.00752 -0.00932 1.48308 A2 1.92521 -0.00045 0.00007 -0.00307 -0.00301 1.92220 A3 1.92963 0.00005 0.00052 0.00013 0.00063 1.93026 A4 1.58106 0.00058 -0.00060 0.00313 0.00253 1.58358 A5 2.13105 -0.00063 0.00014 -0.00430 -0.00417 2.12689 A6 1.90693 0.00022 -0.00033 0.00193 0.00160 1.90854 A7 1.91084 0.00061 -0.00003 0.00456 0.00453 1.91537 A8 1.92450 -0.00020 0.00019 -0.00102 -0.00084 1.92366 A9 1.92481 -0.00010 0.00021 -0.00112 -0.00092 1.92389 A10 1.58266 0.00066 -0.00038 0.00352 0.00314 1.58581 A11 2.13700 -0.00073 0.00019 -0.00478 -0.00459 2.13241 A12 1.90664 0.00037 -0.00019 0.00319 0.00300 1.90964 A13 1.90775 0.00042 -0.00020 0.00281 0.00261 1.91036 A14 1.62706 -0.00014 0.00274 0.00088 0.00365 1.63071 D1 1.93507 0.00050 -0.00052 0.00243 0.00190 1.93698 D2 -1.93835 -0.00080 0.00024 -0.00664 -0.00639 -1.94473 D3 0.00081 0.00010 0.00006 -0.00043 -0.00037 0.00044 D4 -1.93530 -0.00073 0.00027 -0.00426 -0.00399 -1.93929 D5 1.93491 0.00060 -0.00039 0.00469 0.00430 1.93920 D6 -0.00081 -0.00010 -0.00006 0.00043 0.00037 -0.00045 D7 -0.00087 -0.00011 -0.00006 0.00045 0.00039 -0.00048 D8 -1.95199 0.00012 0.00014 0.00226 0.00241 -1.94958 D9 1.95558 0.00027 0.00026 0.00251 0.00277 1.95835 D10 0.00087 0.00011 0.00006 -0.00045 -0.00039 0.00048 D11 1.95180 0.00021 0.00009 0.00028 0.00038 1.95217 D12 -1.95055 -0.00010 0.00002 -0.00103 -0.00102 -1.95157 Item Value Threshold Converged? Maximum Force 0.002075 0.000450 NO RMS Force 0.000727 0.000300 NO Maximum Displacement 0.018495 0.001800 NO RMS Displacement 0.005522 0.001200 NO Predicted change in Energy=-7.500027D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 1.615856 -0.227347 -0.412402 2 13 0 -0.195516 -0.542964 1.258269 3 17 0 -0.327609 -2.558895 1.805561 4 17 0 -0.383204 -1.290288 -3.410794 5 17 0 -0.209672 2.265311 -2.550449 6 13 0 -0.229637 0.247250 -2.000537 7 35 0 -0.153743 1.121791 2.808012 8 17 0 -1.789911 -0.079489 -0.339043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Al 2.484316 0.000000 3 Cl 3.759326 2.093073 0.000000 4 Cl 3.757184 4.732216 5.368688 0.000000 5 Cl 3.757278 4.732118 6.500899 3.662320 0.000000 6 Al 2.480576 3.353419 4.729739 2.091992 2.091738 7 Br 3.914425 2.274831 3.818715 6.674153 5.479404 8 Cl 3.409764 2.303976 3.589583 3.588943 3.589646 6 7 8 6 Al 0.000000 7 Br 4.888019 0.000000 8 Cl 2.302559 3.744872 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 35 0 -0.408894 0.241948 1.613167 2 13 0 1.277061 0.526659 -0.189144 3 17 0 1.840164 2.537067 -0.337910 4 17 0 -3.384883 1.306130 -0.418444 5 17 0 -2.552096 -2.253688 -0.202218 6 13 0 -1.987163 -0.240015 -0.238868 7 35 0 2.814124 -1.148864 -0.119035 8 17 0 -0.312111 0.058472 -1.790281 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5541876 0.2701157 0.2385596 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 791.0610725980 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 7 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= 694 LenP2D= 4116. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.81D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ss2510\Year 3\Inorganic computational Lab\Lewis acid project\Al2Cl4Br2\1 Br Bridge\C1 bridge.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000505 0.000036 -0.000737 Ang= 0.10 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) = -2352.41108403 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4116. 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 35 0.000762997 -0.000117225 -0.000050761 2 13 -0.000482172 0.000457463 -0.000568726 3 17 0.000114950 -0.000279018 0.000223592 4 17 0.000105971 -0.000042338 -0.000394843 5 17 0.000100458 0.000241584 -0.000321594 6 13 -0.000520983 -0.000224112 0.000790274 7 35 0.000085339 0.000007662 0.000384470 8 17 -0.000166559 -0.000044016 -0.000062410 ------------------------------------------------------------------- Cartesian Forces: Max 0.000790274 RMS 0.000352401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000466493 RMS 0.000269737 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -9.05D-05 DEPred=-7.50D-05 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 3.78D-02 DXNew= 1.3601D+00 1.1336D-01 Trust test= 1.21D+00 RLast= 3.78D-02 DXMaxT set to 8.09D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.06534 0.07580 0.07873 0.10059 Eigenvalues --- 0.10253 0.12013 0.13600 0.13659 0.13690 Eigenvalues --- 0.13693 0.15451 0.16687 0.17506 0.24716 Eigenvalues --- 0.25457 0.25767 0.25772 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.43888557D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.32361 -0.32361 Iteration 1 RMS(Cart)= 0.00347596 RMS(Int)= 0.00000935 Iteration 2 RMS(Cart)= 0.00000854 RMS(Int)= 0.00000553 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000553 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.69468 0.00032 0.00486 0.00101 0.00588 4.70056 R2 4.68761 0.00030 0.00478 0.00102 0.00580 4.69341 R3 3.95534 0.00032 0.00097 0.00079 0.00176 3.95710 R4 4.29881 0.00027 0.00411 -0.00191 0.00220 4.30101 R5 4.35388 0.00003 -0.00469 0.00326 -0.00143 4.35245 R6 3.95329 0.00029 0.00090 0.00073 0.00162 3.95491 R7 3.95281 0.00032 0.00094 0.00082 0.00176 3.95458 R8 4.35121 -0.00004 -0.00550 0.00311 -0.00240 4.34881 A1 1.48308 -0.00039 -0.00302 -0.00097 -0.00398 1.47911 A2 1.92220 -0.00023 -0.00097 -0.00140 -0.00238 1.91982 A3 1.93026 0.00004 0.00020 0.00025 0.00045 1.93071 A4 1.58358 0.00034 0.00082 0.00158 0.00240 1.58598 A5 2.12689 -0.00041 -0.00135 -0.00244 -0.00380 2.12309 A6 1.90854 0.00015 0.00052 0.00103 0.00155 1.91008 A7 1.91537 0.00034 0.00147 0.00221 0.00367 1.91904 A8 1.92366 -0.00011 -0.00027 -0.00050 -0.00078 1.92288 A9 1.92389 -0.00006 -0.00030 -0.00060 -0.00090 1.92298 A10 1.58581 0.00035 0.00102 0.00161 0.00263 1.58843 A11 2.13241 -0.00047 -0.00149 -0.00275 -0.00424 2.12817 A12 1.90964 0.00026 0.00097 0.00194 0.00291 1.91255 A13 1.91036 0.00027 0.00085 0.00164 0.00248 1.91284 A14 1.63071 -0.00030 0.00118 -0.00222 -0.00104 1.62967 D1 1.93698 0.00031 0.00062 0.00130 0.00191 1.93888 D2 -1.94473 -0.00046 -0.00207 -0.00329 -0.00536 -1.95009 D3 0.00044 0.00005 -0.00012 -0.00022 -0.00034 0.00011 D4 -1.93929 -0.00045 -0.00129 -0.00244 -0.00372 -1.94301 D5 1.93920 0.00037 0.00139 0.00254 0.00392 1.94313 D6 -0.00045 -0.00005 0.00012 0.00022 0.00034 -0.00011 D7 -0.00048 -0.00005 0.00013 0.00024 0.00036 -0.00011 D8 -1.94958 0.00004 0.00078 0.00097 0.00175 -1.94783 D9 1.95835 0.00017 0.00090 0.00149 0.00239 1.96074 D10 0.00048 0.00005 -0.00013 -0.00024 -0.00036 0.00011 D11 1.95217 0.00012 0.00012 0.00016 0.00028 1.95246 D12 -1.95157 -0.00006 -0.00033 -0.00048 -0.00081 -1.95238 Item Value Threshold Converged? Maximum Force 0.000466 0.000450 NO RMS Force 0.000270 0.000300 YES Maximum Displacement 0.010623 0.001800 NO RMS Displacement 0.003478 0.001200 NO Predicted change in Energy=-1.163036D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 1.618769 -0.226867 -0.412272 2 13 0 -0.198203 -0.541069 1.257216 3 17 0 -0.325938 -2.557957 1.805578 4 17 0 -0.381936 -1.289709 -3.412461 5 17 0 -0.208447 2.263784 -2.555039 6 13 0 -0.232359 0.246471 -1.999024 7 35 0 -0.152552 1.118941 2.813634 8 17 0 -1.792768 -0.078224 -0.339014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Al 2.487428 0.000000 3 Cl 3.759618 2.094005 0.000000 4 Cl 3.759466 4.732875 5.370244 0.000000 5 Cl 3.759457 4.732927 6.502152 3.659587 0.000000 6 Al 2.483648 3.350296 4.727428 2.092851 2.092672 7 Br 3.918576 2.275995 3.816519 6.679705 5.489667 8 Cl 3.415559 2.303218 3.591650 3.592244 3.592470 6 7 8 6 Al 0.000000 7 Br 4.891753 0.000000 8 Cl 2.301290 3.750027 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 35 0 -0.409212 0.241641 1.615486 2 13 0 1.275467 0.524194 -0.192640 3 17 0 1.839948 2.535466 -0.337555 4 17 0 -3.386997 1.305775 -0.417740 5 17 0 -2.557707 -2.252010 -0.200881 6 13 0 -1.986307 -0.239277 -0.241931 7 35 0 2.818932 -1.146842 -0.118424 8 17 0 -0.312849 0.056540 -1.793692 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5541932 0.2694710 0.2382897 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.8144554743 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 7 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= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.80D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ss2510\Year 3\Inorganic computational Lab\Lewis acid project\Al2Cl4Br2\1 Br Bridge\C1 bridge.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000100 -0.000024 -0.000052 Ang= 0.01 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) = -2352.41109744 A.U. after 8 cycles NFock= 8 Conv=0.17D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. 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 35 -0.000137883 -0.000031897 -0.000015976 2 13 0.000088681 0.000250729 -0.000176620 3 17 0.000027111 -0.000023086 0.000059786 4 17 0.000029969 0.000070332 -0.000089968 5 17 0.000010773 -0.000002769 -0.000101556 6 13 0.000073109 -0.000113702 0.000302057 7 35 -0.000002375 -0.000128157 0.000041990 8 17 -0.000089386 -0.000021450 -0.000019712 ------------------------------------------------------------------- Cartesian Forces: Max 0.000302057 RMS 0.000109539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000199406 RMS 0.000084383 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.34D-05 DEPred=-1.16D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.62D-02 DXNew= 1.3601D+00 4.8476D-02 Trust test= 1.15D+00 RLast= 1.62D-02 DXMaxT set to 8.09D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.06184 0.07836 0.07883 0.09482 Eigenvalues --- 0.10246 0.10826 0.13689 0.13719 0.13739 Eigenvalues --- 0.14069 0.15232 0.16645 0.17481 0.24954 Eigenvalues --- 0.25581 0.25769 0.25775 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-7.34124826D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.32643 -0.40496 0.07853 Iteration 1 RMS(Cart)= 0.00148832 RMS(Int)= 0.00000162 Iteration 2 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000075 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000075 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70056 -0.00012 0.00074 -0.00173 -0.00099 4.69957 R2 4.69341 -0.00013 0.00074 -0.00195 -0.00122 4.69220 R3 3.95710 0.00004 0.00034 0.00005 0.00039 3.95748 R4 4.30101 -0.00006 -0.00028 0.00023 -0.00005 4.30096 R5 4.35245 0.00004 0.00067 -0.00075 -0.00008 4.35237 R6 3.95491 0.00001 0.00031 -0.00008 0.00023 3.95515 R7 3.95458 0.00002 0.00035 -0.00002 0.00032 3.95490 R8 4.34881 0.00002 0.00055 -0.00104 -0.00048 4.34832 A1 1.47911 -0.00003 -0.00057 0.00003 -0.00054 1.47856 A2 1.91982 -0.00005 -0.00054 -0.00028 -0.00082 1.91901 A3 1.93071 0.00008 0.00010 0.00070 0.00080 1.93151 A4 1.58598 0.00006 0.00058 0.00011 0.00070 1.58667 A5 2.12309 -0.00017 -0.00091 -0.00081 -0.00173 2.12136 A6 1.91008 0.00003 0.00038 -0.00007 0.00031 1.91039 A7 1.91904 0.00012 0.00084 0.00062 0.00146 1.92051 A8 1.92288 0.00001 -0.00019 0.00027 0.00008 1.92296 A9 1.92298 0.00003 -0.00022 0.00018 -0.00004 1.92294 A10 1.58843 0.00007 0.00061 0.00023 0.00084 1.58927 A11 2.12817 -0.00020 -0.00102 -0.00099 -0.00201 2.12615 A12 1.91255 0.00009 0.00071 0.00044 0.00116 1.91371 A13 1.91284 0.00009 0.00061 0.00023 0.00084 1.91368 A14 1.62967 -0.00010 -0.00063 -0.00037 -0.00099 1.62868 D1 1.93888 0.00007 0.00047 -0.00011 0.00036 1.93925 D2 -1.95009 -0.00014 -0.00125 -0.00087 -0.00211 -1.95221 D3 0.00011 0.00002 -0.00008 -0.00003 -0.00011 0.00000 D4 -1.94301 -0.00015 -0.00090 -0.00058 -0.00149 -1.94450 D5 1.94313 0.00010 0.00094 0.00040 0.00134 1.94447 D6 -0.00011 -0.00002 0.00008 0.00003 0.00011 0.00000 D7 -0.00011 -0.00003 0.00009 0.00003 0.00012 0.00001 D8 -1.94783 0.00000 0.00038 0.00030 0.00068 -1.94715 D9 1.96074 0.00011 0.00056 0.00094 0.00150 1.96224 D10 0.00011 0.00003 -0.00009 -0.00003 -0.00012 -0.00001 D11 1.95246 0.00008 0.00006 0.00042 0.00048 1.95294 D12 -1.95238 -0.00005 -0.00018 -0.00035 -0.00054 -1.95292 Item Value Threshold Converged? Maximum Force 0.000199 0.000450 YES RMS Force 0.000084 0.000300 YES Maximum Displacement 0.004148 0.001800 NO RMS Displacement 0.001488 0.001200 NO Predicted change in Energy=-1.137271D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 1.618207 -0.226596 -0.412237 2 13 0 -0.198750 -0.540006 1.256635 3 17 0 -0.324982 -2.557139 1.805230 4 17 0 -0.381186 -1.289285 -3.412913 5 17 0 -0.207708 2.262696 -2.556869 6 13 0 -0.232977 0.245970 -1.998147 7 35 0 -0.151976 1.117333 2.815828 8 17 0 -1.794065 -0.077603 -0.338912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Al 2.486904 0.000000 3 Cl 3.758268 2.094210 0.000000 4 Cl 3.759114 4.732798 5.370254 0.000000 5 Cl 3.758987 4.732656 6.501728 3.657796 0.000000 6 Al 2.483004 3.348513 4.725628 2.092973 2.092843 7 Br 3.919197 2.275971 3.814838 6.681434 5.493709 8 Cl 3.416310 2.303176 3.592165 3.593589 3.593447 6 7 8 6 Al 0.000000 7 Br 4.892872 0.000000 8 Cl 2.301034 3.751895 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 35 0 -0.409298 0.241263 1.614918 2 13 0 1.274673 0.522869 -0.193295 3 17 0 1.839525 2.534354 -0.336774 4 17 0 -3.387619 1.305459 -0.416836 5 17 0 -2.559958 -2.250864 -0.200006 6 13 0 -1.985693 -0.238798 -0.242453 7 35 0 2.820800 -1.145624 -0.118030 8 17 0 -0.313084 0.055741 -1.794993 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5546300 0.2693011 0.2382303 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.8212125213 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 7 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= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.79D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ss2510\Year 3\Inorganic computational Lab\Lewis acid project\Al2Cl4Br2\1 Br Bridge\C1 bridge.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000010 -0.000010 -0.000029 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41109909 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. 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 35 -0.000119497 -0.000010795 0.000000248 2 13 0.000103358 0.000109390 -0.000022683 3 17 -0.000002286 0.000007784 0.000017708 4 17 0.000000849 0.000047838 -0.000023770 5 17 -0.000015278 -0.000017841 -0.000034308 6 13 0.000094956 -0.000045350 0.000075518 7 35 -0.000023385 -0.000081498 -0.000007861 8 17 -0.000038717 -0.000009527 -0.000004852 ------------------------------------------------------------------- Cartesian Forces: Max 0.000119497 RMS 0.000053292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000084838 RMS 0.000038061 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.65D-06 DEPred=-1.14D-06 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 5.48D-03 DXNew= 1.3601D+00 1.6433D-02 Trust test= 1.45D+00 RLast= 5.48D-03 DXMaxT set to 8.09D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.05553 0.06874 0.07873 0.08294 Eigenvalues --- 0.10239 0.11110 0.13606 0.13704 0.13748 Eigenvalues --- 0.13761 0.14552 0.16628 0.17471 0.25293 Eigenvalues --- 0.25754 0.25770 0.25862 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.66176463D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.64205 -0.72736 0.07386 0.01144 Iteration 1 RMS(Cart)= 0.00079675 RMS(Int)= 0.00000061 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.69957 -0.00007 -0.00131 0.00011 -0.00120 4.69837 R2 4.69220 -0.00007 -0.00145 0.00021 -0.00124 4.69096 R3 3.95748 0.00000 0.00006 0.00003 0.00009 3.95758 R4 4.30096 -0.00006 -0.00036 -0.00013 -0.00049 4.30047 R5 4.35237 0.00003 0.00024 0.00008 0.00031 4.35269 R6 3.95515 -0.00002 -0.00002 -0.00001 -0.00003 3.95512 R7 3.95490 -0.00001 0.00002 0.00002 0.00005 3.95495 R8 4.34832 0.00002 0.00009 0.00005 0.00014 4.34846 A1 1.47856 0.00003 0.00010 0.00005 0.00015 1.47871 A2 1.91901 0.00001 -0.00029 0.00010 -0.00019 1.91882 A3 1.93151 0.00007 0.00047 0.00041 0.00088 1.93239 A4 1.58667 -0.00001 0.00021 -0.00007 0.00014 1.58682 A5 2.12136 -0.00007 -0.00074 -0.00024 -0.00097 2.12039 A6 1.91039 -0.00001 0.00005 -0.00016 -0.00012 1.91027 A7 1.92051 0.00003 0.00057 0.00000 0.00058 1.92108 A8 1.92296 0.00004 0.00013 0.00030 0.00042 1.92338 A9 1.92294 0.00004 0.00006 0.00025 0.00031 1.92325 A10 1.58927 -0.00001 0.00028 -0.00009 0.00019 1.58947 A11 2.12615 -0.00008 -0.00088 -0.00028 -0.00116 2.12499 A12 1.91371 0.00002 0.00046 0.00000 0.00046 1.91417 A13 1.91368 0.00002 0.00029 -0.00011 0.00018 1.91386 A14 1.62868 -0.00001 -0.00059 0.00010 -0.00049 1.62819 D1 1.93925 0.00000 0.00005 -0.00015 -0.00010 1.93915 D2 -1.95221 -0.00003 -0.00083 0.00000 -0.00083 -1.95304 D3 0.00000 0.00001 -0.00004 0.00004 0.00000 -0.00001 D4 -1.94450 -0.00003 -0.00059 -0.00005 -0.00064 -1.94514 D5 1.94447 0.00001 0.00048 -0.00015 0.00032 1.94479 D6 0.00000 -0.00001 0.00004 -0.00004 0.00000 0.00001 D7 0.00001 -0.00001 0.00004 -0.00004 0.00000 0.00001 D8 -1.94715 -0.00001 0.00026 -0.00010 0.00016 -1.94699 D9 1.96224 0.00006 0.00073 0.00038 0.00110 1.96334 D10 -0.00001 0.00001 -0.00004 0.00004 0.00000 -0.00001 D11 1.95294 0.00005 0.00028 0.00032 0.00060 1.95354 D12 -1.95292 -0.00003 -0.00027 -0.00017 -0.00044 -1.95336 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000038 0.000300 YES Maximum Displacement 0.002350 0.001800 NO RMS Displacement 0.000797 0.001200 YES Predicted change in Energy=-2.959041D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 1.617738 -0.226549 -0.412217 2 13 0 -0.198568 -0.539397 1.256527 3 17 0 -0.324670 -2.556558 1.805238 4 17 0 -0.381072 -1.288869 -3.413384 5 17 0 -0.207559 2.262046 -2.557937 6 13 0 -0.232883 0.245670 -1.997862 7 35 0 -0.152014 1.116320 2.817072 8 17 0 -1.794409 -0.077293 -0.338821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Al 2.486272 0.000000 3 Cl 3.757526 2.094260 0.000000 4 Cl 3.759091 4.733190 5.370682 0.000000 5 Cl 3.758846 4.732684 6.501535 3.656623 0.000000 6 Al 2.482350 3.347919 4.724879 2.092958 2.092868 7 Br 3.919646 2.275712 3.813614 6.682513 5.496043 8 Cl 3.416198 2.303342 3.592196 3.594214 3.593755 6 7 8 6 Al 0.000000 7 Br 4.893685 0.000000 8 Cl 2.301105 3.752576 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 35 0 -0.409383 0.241350 1.614482 2 13 0 1.274468 0.522013 -0.193120 3 17 0 1.839612 2.533457 -0.336740 4 17 0 -3.388116 1.305179 -0.416818 5 17 0 -2.561357 -2.250118 -0.199497 6 13 0 -1.985564 -0.238469 -0.242258 7 35 0 2.821815 -1.144997 -0.117867 8 17 0 -0.313131 0.055103 -1.795277 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5549548 0.2691983 0.2381892 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.8318604485 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 7 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= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.78D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ss2510\Year 3\Inorganic computational Lab\Lewis acid project\Al2Cl4Br2\1 Br Bridge\C1 bridge.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000064 0.000000 0.000003 Ang= 0.01 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) = -2352.41109946 A.U. after 7 cycles NFock= 7 Conv=0.17D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. 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 35 -0.000022042 -0.000000583 0.000003159 2 13 0.000022930 0.000010819 0.000008789 3 17 -0.000003497 -0.000000337 0.000002357 4 17 -0.000000352 0.000013952 -0.000004873 5 17 -0.000011776 -0.000002244 -0.000004971 6 13 0.000019794 -0.000008482 -0.000010387 7 35 -0.000017171 -0.000009691 0.000007537 8 17 0.000012114 -0.000003434 -0.000001612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022930 RMS 0.000010800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000030679 RMS 0.000013985 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -3.63D-07 DEPred=-2.96D-07 R= 1.23D+00 Trust test= 1.23D+00 RLast= 3.26D-03 DXMaxT set to 8.09D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.05045 0.06482 0.07856 0.07972 Eigenvalues --- 0.10245 0.11203 0.12486 0.13706 0.13746 Eigenvalues --- 0.13781 0.14636 0.16631 0.17468 0.24777 Eigenvalues --- 0.25575 0.25762 0.25770 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.66696694D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.81752 -1.26098 0.47079 -0.01017 -0.01716 Iteration 1 RMS(Cart)= 0.00032734 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.69837 0.00000 -0.00012 0.00001 -0.00011 4.69826 R2 4.69096 0.00000 -0.00006 0.00000 -0.00006 4.69090 R3 3.95758 0.00000 0.00000 0.00001 0.00002 3.95760 R4 4.30047 0.00000 -0.00010 0.00007 -0.00003 4.30044 R5 4.35269 0.00000 0.00000 0.00005 0.00005 4.35274 R6 3.95512 -0.00001 -0.00003 0.00000 -0.00004 3.95508 R7 3.95495 0.00000 -0.00001 0.00001 0.00000 3.95495 R8 4.34846 0.00000 -0.00003 0.00006 0.00002 4.34848 A1 1.47871 0.00002 0.00009 0.00007 0.00017 1.47888 A2 1.91882 0.00001 0.00009 -0.00002 0.00008 1.91890 A3 1.93239 0.00003 0.00039 0.00004 0.00042 1.93281 A4 1.58682 -0.00003 -0.00008 -0.00007 -0.00015 1.58667 A5 2.12039 -0.00002 -0.00021 -0.00002 -0.00022 2.12016 A6 1.91027 0.00000 -0.00016 0.00003 -0.00013 1.91014 A7 1.92108 0.00000 0.00000 0.00002 0.00002 1.92110 A8 1.92338 0.00002 0.00027 0.00001 0.00028 1.92366 A9 1.92325 0.00002 0.00023 -0.00001 0.00021 1.92346 A10 1.58947 -0.00003 -0.00009 -0.00007 -0.00016 1.58931 A11 2.12499 -0.00002 -0.00025 -0.00002 -0.00027 2.12472 A12 1.91417 0.00000 -0.00001 0.00006 0.00005 1.91422 A13 1.91386 0.00000 -0.00011 0.00002 -0.00008 1.91378 A14 1.62819 0.00003 0.00008 0.00006 0.00014 1.62833 D1 1.93915 -0.00001 -0.00016 0.00001 -0.00015 1.93900 D2 -1.95304 0.00001 0.00000 0.00000 0.00000 -1.95304 D3 -0.00001 0.00000 0.00003 0.00000 0.00004 0.00003 D4 -1.94514 0.00000 -0.00003 -0.00004 -0.00008 -1.94521 D5 1.94479 -0.00001 -0.00015 -0.00001 -0.00016 1.94464 D6 0.00001 0.00000 -0.00003 0.00000 -0.00004 -0.00003 D7 0.00001 0.00000 -0.00004 0.00000 -0.00004 -0.00003 D8 -1.94699 -0.00001 -0.00008 0.00004 -0.00004 -1.94703 D9 1.96334 0.00002 0.00035 0.00001 0.00036 1.96370 D10 -0.00001 0.00000 0.00004 0.00000 0.00004 0.00003 D11 1.95354 0.00002 0.00029 -0.00001 0.00029 1.95383 D12 -1.95336 -0.00001 -0.00016 0.00004 -0.00011 -1.95347 Item Value Threshold Converged? Maximum Force 0.000031 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000876 0.001800 YES RMS Displacement 0.000327 0.001200 YES Predicted change in Energy=-1.573169D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.4863 -DE/DX = 0.0 ! ! R2 R(1,6) 2.4823 -DE/DX = 0.0 ! ! R3 R(2,3) 2.0943 -DE/DX = 0.0 ! ! R4 R(2,7) 2.2757 -DE/DX = 0.0 ! ! R5 R(2,8) 2.3033 -DE/DX = 0.0 ! ! R6 R(4,6) 2.093 -DE/DX = 0.0 ! ! R7 R(5,6) 2.0929 -DE/DX = 0.0 ! ! R8 R(6,8) 2.3011 -DE/DX = 0.0 ! ! A1 A(2,1,6) 84.7239 -DE/DX = 0.0 ! ! A2 A(1,2,3) 109.9403 -DE/DX = 0.0 ! ! A3 A(1,2,7) 110.7177 -DE/DX = 0.0 ! ! A4 A(1,2,8) 90.9179 -DE/DX = 0.0 ! ! A5 A(3,2,7) 121.4893 -DE/DX = 0.0 ! ! A6 A(3,2,8) 109.4504 -DE/DX = 0.0 ! ! A7 A(7,2,8) 110.0699 -DE/DX = 0.0 ! ! A8 A(1,6,4) 110.2016 -DE/DX = 0.0 ! ! A9 A(1,6,5) 110.1939 -DE/DX = 0.0 ! ! A10 A(1,6,8) 91.0696 -DE/DX = 0.0 ! ! A11 A(4,6,5) 121.753 -DE/DX = 0.0 ! ! A12 A(4,6,8) 109.6737 -DE/DX = 0.0 ! ! A13 A(5,6,8) 109.6561 -DE/DX = 0.0 ! ! A14 A(2,8,6) 93.2885 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 111.1052 -DE/DX = 0.0 ! ! D2 D(6,1,2,7) -111.9009 -DE/DX = 0.0 ! ! D3 D(6,1,2,8) -0.0003 -DE/DX = 0.0 ! ! D4 D(2,1,6,4) -111.4481 -DE/DX = 0.0 ! ! D5 D(2,1,6,5) 111.4285 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 0.0003 -DE/DX = 0.0 ! ! D7 D(1,2,8,6) 0.0003 -DE/DX = 0.0 ! ! D8 D(3,2,8,6) -111.5542 -DE/DX = 0.0 ! ! D9 D(7,2,8,6) 112.4912 -DE/DX = 0.0 ! ! D10 D(1,6,8,2) -0.0003 -DE/DX = 0.0 ! ! D11 D(4,6,8,2) 111.9296 -DE/DX = 0.0 ! ! D12 D(5,6,8,2) -111.9191 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 1.617738 -0.226549 -0.412217 2 13 0 -0.198568 -0.539397 1.256527 3 17 0 -0.324670 -2.556558 1.805238 4 17 0 -0.381072 -1.288869 -3.413384 5 17 0 -0.207559 2.262046 -2.557937 6 13 0 -0.232883 0.245670 -1.997862 7 35 0 -0.152014 1.116320 2.817072 8 17 0 -1.794409 -0.077293 -0.338821 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Al 2.486272 0.000000 3 Cl 3.757526 2.094260 0.000000 4 Cl 3.759091 4.733190 5.370682 0.000000 5 Cl 3.758846 4.732684 6.501535 3.656623 0.000000 6 Al 2.482350 3.347919 4.724879 2.092958 2.092868 7 Br 3.919646 2.275712 3.813614 6.682513 5.496043 8 Cl 3.416198 2.303342 3.592196 3.594214 3.593755 6 7 8 6 Al 0.000000 7 Br 4.893685 0.000000 8 Cl 2.301105 3.752576 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 35 0 -0.409383 0.241350 1.614482 2 13 0 1.274468 0.522013 -0.193120 3 17 0 1.839612 2.533457 -0.336740 4 17 0 -3.388116 1.305179 -0.416818 5 17 0 -2.561357 -2.250118 -0.199497 6 13 0 -1.985564 -0.238469 -0.242258 7 35 0 2.821815 -1.144997 -0.117867 8 17 0 -0.313131 0.055103 -1.795277 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5549548 0.2691983 0.2381892 ********************************************************************** 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 -- -101.59196-101.53750-101.53707-101.53701 -56.16138 Alpha occ. eigenvalues -- -56.16106 -9.52764 -9.47127 -9.47084 -9.47079 Alpha occ. eigenvalues -- -7.28576 -7.28467 -7.28130 -7.23091 -7.23048 Alpha occ. eigenvalues -- -7.23043 -7.22621 -7.22601 -7.22580 -7.22574 Alpha occ. eigenvalues -- -7.22559 -7.22554 -4.25041 -4.24904 -2.80434 Alpha occ. eigenvalues -- -2.80358 -2.80321 -2.80232 -2.80174 -2.80027 Alpha occ. eigenvalues -- -0.90104 -0.84317 -0.83839 -0.83123 -0.82857 Alpha occ. eigenvalues -- -0.77970 -0.50589 -0.49658 -0.44596 -0.43211 Alpha occ. eigenvalues -- -0.42672 -0.40575 -0.39826 -0.39200 -0.38527 Alpha occ. eigenvalues -- -0.36603 -0.35885 -0.35621 -0.35052 -0.34868 Alpha occ. eigenvalues -- -0.34405 -0.33882 -0.32218 -0.31882 Alpha virt. eigenvalues -- -0.06708 -0.05430 -0.03098 0.01312 0.01839 Alpha virt. eigenvalues -- 0.02906 0.02975 0.04924 0.08647 0.11694 Alpha virt. eigenvalues -- 0.13434 0.14710 0.15641 0.17578 0.18227 Alpha virt. eigenvalues -- 0.20601 0.29663 0.32480 0.33239 0.33571 Alpha virt. eigenvalues -- 0.33703 0.34491 0.36736 0.39389 0.39703 Alpha virt. eigenvalues -- 0.43021 0.43555 0.44025 0.46704 0.47132 Alpha virt. eigenvalues -- 0.49451 0.50943 0.51699 0.53547 0.53895 Alpha virt. eigenvalues -- 0.56054 0.57063 0.58870 0.59654 0.60948 Alpha virt. eigenvalues -- 0.61459 0.62795 0.64019 0.64570 0.65287 Alpha virt. eigenvalues -- 0.66669 0.68795 0.74484 0.81035 0.82830 Alpha virt. eigenvalues -- 0.83893 0.85055 0.85179 0.85417 0.85527 Alpha virt. eigenvalues -- 0.85963 0.87227 0.91802 0.92484 0.93952 Alpha virt. eigenvalues -- 0.96244 0.97550 1.00930 1.05254 1.09476 Alpha virt. eigenvalues -- 1.23103 1.24791 1.27596 19.27180 19.58457 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Br 6.802641 0.216846 -0.017840 -0.017804 -0.017892 0.220264 2 Al 0.216846 11.308517 0.413508 -0.004090 -0.004021 -0.041186 3 Cl -0.017840 0.413508 16.829360 0.000043 -0.000002 -0.004827 4 Cl -0.017804 -0.004090 0.000043 16.823059 -0.017287 0.418376 5 Cl -0.017892 -0.004021 -0.000002 -0.017287 16.822831 0.417758 6 Al 0.220264 -0.041186 -0.004827 0.418376 0.417758 11.287612 7 Br -0.017992 0.443698 -0.017205 -0.000002 0.000021 -0.002378 8 Cl -0.048797 0.191383 -0.018472 -0.018348 -0.018459 0.196595 7 8 1 Br -0.017992 -0.048797 2 Al 0.443698 0.191383 3 Cl -0.017205 -0.018472 4 Cl -0.000002 -0.018348 5 Cl 0.000021 -0.018459 6 Al -0.002378 0.196595 7 Br 6.762047 -0.018347 8 Cl -0.018347 16.896847 Mulliken charges: 1 1 Br -0.119428 2 Al 0.475345 3 Cl -0.184565 4 Cl -0.183947 5 Cl -0.182949 6 Al 0.507787 7 Br -0.149841 8 Cl -0.162402 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br -0.119428 2 Al 0.475345 3 Cl -0.184565 4 Cl -0.183947 5 Cl -0.182949 6 Al 0.507787 7 Br -0.149841 8 Cl -0.162402 Electronic spatial extent (au): = 3152.2376 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1146 Y= 0.0667 Z= -0.0455 Tot= 0.1402 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.2218 YY= -114.3306 ZZ= -103.5559 XY= -0.2044 XZ= -0.3018 YZ= 0.5631 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8524 YY= -2.9612 ZZ= 7.8135 XY= -0.2044 XZ= -0.3018 YZ= 0.5631 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 90.3725 YYY= -34.6427 ZZZ= 48.6297 XYY= 30.2169 XXY= -11.2724 XXZ= 21.1749 XZZ= 26.3867 YZZ= -10.2300 YYZ= 19.2194 XYZ= 0.1739 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3050.4925 YYYY= -1300.8661 ZZZZ= -635.6864 XXXY= -117.4844 XXXZ= -41.6872 YYYX= -138.7648 YYYZ= 17.5220 ZZZX= -32.4112 ZZZY= 18.7191 XXYY= -733.8389 XXZZ= -583.3170 YYZZ= -327.4316 XXYZ= 8.2170 YYXZ= -10.7664 ZZXY= -33.8469 N-N= 7.908318604485D+02 E-N=-7.165718886946D+03 KE= 2.329887481792D+03 1|1| IMPERIAL COLLEGE-CHWS-LAP69|FOpt|RB3LYP|Gen|Al2Br2Cl4|SS2510|18-N ov-2013|0||# opt b3lyp/gen geom=connectivity gfinput pseudo=read||C1 1 bridge||0,1|Br,1.617738072,-0.2265490954,-0.4122170423|Al,-0.19856760 72,-0.539397345,1.2565273172|Cl,-0.3246703851,-2.5565582169,1.80523783 99|Cl,-0.3810718064,-1.2888690897,-3.4133835728|Cl,-0.207558648,2.2620 457967,-2.5579367211|Al,-0.2328831177,0.2456703913,-1.9978620348|Br,-0 .1520139748,1.1163198185,2.8170717343|Cl,-1.7944085427,-0.0772930795,- 0.3388208705||Version=EM64W-G09RevD.01|State=1-A|HF=-2352.4110995|RMSD =1.719e-009|RMSF=1.080e-005|Dipole=-0.0172937,-0.0260932,-0.0454265|Qu adrupole=5.8199173,-2.2119513,-3.6079661,-0.3327843,-0.1621994,0.15801 07|PG=C01 [X(Al2Br2Cl4)]||@ SCIENCE IS A VERY HUMAN FORM OF KNOWLEDGE. WE ARE ALWAYS AT THE BRINK OF THE KNOWN, WE ALWAYS FEEL FORWARD FOR WHAT IS HOPED. EVERY JUDGEMENT IN SCIENCE STANDS ON THE EDGE OF ERROR, AND IS PERSONAL. SCIENCE IS A TRIBUTE TO WHAT WE CAN KNOW ALTHOUGH WE ARE FALLIBLE. -- J. BRONOWSKI Job cpu time: 0 days 0 hours 2 minutes 45.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 18 14:26:19 2013.