Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1728. 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\No Br bridge\C2h trans\C2g 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; --- C2h --- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -1.60107 -0.66353 0. Cl -1.84221 -2.74301 0. Cl 1.84221 2.74301 0. Al 1.60107 0.66353 0. Br -3.47502 0.81985 0. Cl 0. 0. -1.78654 Cl 0. 0. 1.78654 Br 3.47502 -0.81985 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0934 estimate D2E/DX2 ! ! R2 R(1,5) 2.39 estimate D2E/DX2 ! ! R3 R(1,6) 2.4891 estimate D2E/DX2 ! ! R4 R(1,7) 2.4891 estimate D2E/DX2 ! ! R5 R(3,4) 2.0934 estimate D2E/DX2 ! ! R6 R(4,6) 2.4891 estimate D2E/DX2 ! ! R7 R(4,7) 2.4891 estimate D2E/DX2 ! ! R8 R(4,8) 2.39 estimate D2E/DX2 ! ! A1 A(2,1,5) 121.75 estimate D2E/DX2 ! ! A2 A(2,1,6) 109.8097 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.8097 estimate D2E/DX2 ! ! A4 A(5,1,6) 109.8097 estimate D2E/DX2 ! ! A5 A(5,1,7) 109.8097 estimate D2E/DX2 ! ! A6 A(6,1,7) 91.7391 estimate D2E/DX2 ! ! A7 A(3,4,6) 109.8097 estimate D2E/DX2 ! ! A8 A(3,4,7) 109.8097 estimate D2E/DX2 ! ! A9 A(3,4,8) 121.75 estimate D2E/DX2 ! ! A10 A(6,4,7) 91.7391 estimate D2E/DX2 ! ! A11 A(6,4,8) 109.8097 estimate D2E/DX2 ! ! A12 A(7,4,8) 109.8097 estimate D2E/DX2 ! ! A13 A(1,6,4) 88.2609 estimate D2E/DX2 ! ! A14 A(1,7,4) 88.2609 estimate D2E/DX2 ! ! D1 D(2,1,6,4) -111.7969 estimate D2E/DX2 ! ! D2 D(5,1,6,4) 111.7969 estimate D2E/DX2 ! ! D3 D(7,1,6,4) 0.0 estimate D2E/DX2 ! ! D4 D(2,1,7,4) 111.7969 estimate D2E/DX2 ! ! D5 D(5,1,7,4) -111.7969 estimate D2E/DX2 ! ! D6 D(6,1,7,4) 0.0 estimate D2E/DX2 ! ! D7 D(3,4,6,1) -111.7969 estimate D2E/DX2 ! ! D8 D(7,4,6,1) 0.0 estimate D2E/DX2 ! ! D9 D(8,4,6,1) 111.7969 estimate D2E/DX2 ! ! D10 D(3,4,7,1) 111.7969 estimate D2E/DX2 ! ! D11 D(6,4,7,1) 0.0 estimate D2E/DX2 ! ! D12 D(8,4,7,1) -111.7969 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.601075 -0.663530 0.000000 2 17 0 -1.842213 -2.743010 0.000000 3 17 0 1.842213 2.743010 0.000000 4 13 0 1.601075 0.663530 0.000000 5 35 0 -3.475021 0.819853 0.000000 6 17 0 0.000000 0.000000 -1.786543 7 17 0 0.000000 0.000000 1.786543 8 35 0 3.475021 -0.819853 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.093414 0.000000 3 Cl 4.843629 6.608434 0.000000 4 Al 3.466244 4.843629 2.093414 0.000000 5 Br 2.390000 3.919190 5.654335 5.078502 0.000000 6 Cl 2.489066 3.756273 3.756273 2.489066 3.992451 7 Cl 2.489066 3.756273 3.756273 2.489066 3.992451 8 Br 5.078502 5.654335 3.919190 2.390000 7.140849 6 7 8 6 Cl 0.000000 7 Cl 3.573087 0.000000 8 Br 3.992451 3.992451 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.733122 0.000000 2 17 0 1.828723 2.752022 0.000000 3 17 0 -1.828723 -2.752022 0.000000 4 13 0 0.000000 -1.733122 0.000000 5 35 0 -2.087808 2.896375 0.000000 6 17 0 0.000000 0.000000 1.786543 7 17 0 0.000000 0.000000 -1.786543 8 35 0 2.087808 -2.896375 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5753674 0.2016807 0.1720293 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 17 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 13 No pseudopotential on this center. 5 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 6 17 No pseudopotential on this center. 7 17 No pseudopotential on this center. 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 0.2518010000D+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 **** 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 0.1398310000D+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 **** 5 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 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 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 782.9499978894 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4098. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.89D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 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. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BG) (AU) (BU) (AU) (BG) (AG) (BU) (BG) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BG) (BU) (AU) (BG) (AG) (BU) (BU) (AU) (AU) (BG) (AG) (BU) (BG) Virtual (AG) (BU) (AU) (AG) (BU) (BG) (BU) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (BG) (AG) (AG) (BU) (AU) (AU) (BG) (AG) (BU) (AU) (BU) (BG) (AG) (AU) (AG) (BG) (BG) (BU) (BU) (AU) (BG) (AG) (BU) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (AU) (AG) (BG) (BU) (AU) (BG) (AU) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=37730252. 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) = -2352.39197428 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0099 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (AG) (BU) (BU) (AU) (AG) (BG) (BU) (AU) (AG) (BG) (BU) (AU) (AG) (BG) (BU) Virtual (AG) (BU) (AU) (AG) (BG) (BU) (BU) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (AU) (AG) (BU) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (AU) (BG) (BU) (AG) (BG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (BU) (AU) (AG) (BG) (BU) (AG) (AU) (BG) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.58504-101.58502-101.54810-101.54810 -56.18407 Alpha occ. eigenvalues -- -56.18406 -9.51686 -9.51681 -9.48163 -9.48161 Alpha occ. eigenvalues -- -7.27497 -7.27497 -7.27469 -7.27467 -7.27064 Alpha occ. eigenvalues -- -7.27061 -7.24146 -7.24146 -7.23648 -7.23648 Alpha occ. eigenvalues -- -7.23629 -7.23628 -4.26727 -4.26726 -2.82146 Alpha occ. eigenvalues -- -2.82146 -2.82059 -2.82059 -2.81874 -2.81873 Alpha occ. eigenvalues -- -0.87814 -0.86526 -0.84610 -0.84441 -0.77260 Alpha occ. eigenvalues -- -0.77214 -0.48910 -0.48885 -0.43517 -0.42869 Alpha occ. eigenvalues -- -0.41759 -0.40228 -0.40021 -0.38678 -0.38408 Alpha occ. eigenvalues -- -0.36858 -0.36351 -0.35781 -0.35549 -0.35517 Alpha occ. eigenvalues -- -0.32114 -0.31772 -0.31755 -0.31656 Alpha virt. eigenvalues -- -0.10489 -0.09438 -0.04808 -0.00781 -0.00094 Alpha virt. eigenvalues -- 0.00324 0.01123 0.03789 0.08513 0.11919 Alpha virt. eigenvalues -- 0.12349 0.14572 0.15503 0.16431 0.18036 Alpha virt. eigenvalues -- 0.20717 0.29906 0.31692 0.32665 0.32870 Alpha virt. eigenvalues -- 0.34758 0.36776 0.36847 0.38367 0.38811 Alpha virt. eigenvalues -- 0.42823 0.43238 0.45927 0.46042 0.48115 Alpha virt. eigenvalues -- 0.48808 0.50511 0.51961 0.52486 0.52636 Alpha virt. eigenvalues -- 0.53304 0.54011 0.59096 0.59441 0.59537 Alpha virt. eigenvalues -- 0.59816 0.61440 0.62138 0.62947 0.63655 Alpha virt. eigenvalues -- 0.64270 0.67786 0.74604 0.80443 0.80986 Alpha virt. eigenvalues -- 0.81789 0.83449 0.83945 0.84385 0.84485 Alpha virt. eigenvalues -- 0.84504 0.85298 0.86456 0.93415 0.93591 Alpha virt. eigenvalues -- 0.94355 0.94894 1.00296 1.00333 1.01728 Alpha virt. eigenvalues -- 1.04508 1.23728 1.23959 19.07621 19.20881 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.260710 0.407238 -0.002929 -0.032037 0.401860 0.163616 2 Cl 0.407238 16.802010 0.000000 -0.002929 -0.014360 -0.013632 3 Cl -0.002929 0.000000 16.802010 0.407238 0.000007 -0.013632 4 Al -0.032037 -0.002929 0.407238 11.260710 -0.001990 0.163616 5 Br 0.401860 -0.014360 0.000007 -0.001990 6.827194 -0.012139 6 Cl 0.163616 -0.013632 -0.013632 0.163616 -0.012139 17.038599 7 Cl 0.163616 -0.013632 -0.013632 0.163616 -0.012139 -0.027504 8 Br -0.001990 0.000007 -0.014360 0.401860 -0.000001 -0.012139 7 8 1 Al 0.163616 -0.001990 2 Cl -0.013632 0.000007 3 Cl -0.013632 -0.014360 4 Al 0.163616 0.401860 5 Br -0.012139 -0.000001 6 Cl -0.027504 -0.012139 7 Cl 17.038599 -0.012139 8 Br -0.012139 6.827194 Mulliken charges: 1 1 Al 0.639916 2 Cl -0.164701 3 Cl -0.164701 4 Al 0.639916 5 Br -0.188431 6 Cl -0.286784 7 Cl -0.286784 8 Br -0.188431 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.639916 2 Cl -0.164701 3 Cl -0.164701 4 Al 0.639916 5 Br -0.188431 6 Cl -0.286784 7 Cl -0.286784 8 Br -0.188431 Electronic spatial extent (au): = 2879.9733 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.2886 YY= -115.7799 ZZ= -106.0258 XY= 2.8810 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9238 YY= -3.4151 ZZ= 6.3389 XY= 2.8810 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1441.8836 YYYY= -3406.8417 ZZZZ= -619.3334 XXXY= 185.4466 XXXZ= 0.0000 YYYX= 202.6698 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -821.4337 XXZZ= -352.7835 YYZZ= -638.0955 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 62.0833 N-N= 7.829499978894D+02 E-N=-7.148663932973D+03 KE= 2.329242820974D+03 Symmetry AG KE= 1.006737931918D+03 Symmetry BG KE= 1.575740629293D+02 Symmetry AU KE= 4.360694008855D+02 Symmetry BU KE= 7.288614252420D+02 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4098. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.003257690 0.021780605 0.000000000 2 17 0.001250117 0.003223328 0.000000000 3 17 -0.001250117 -0.003223328 0.000000000 4 13 -0.003257690 -0.021780605 0.000000000 5 35 0.020572515 -0.014989989 0.000000000 6 17 0.000000000 0.000000000 0.034589272 7 17 0.000000000 0.000000000 -0.034589272 8 35 -0.020572515 0.014989989 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.034589272 RMS 0.013968136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025433933 RMS 0.009916363 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 0.08882 0.08882 0.09471 0.09471 Eigenvalues --- 0.09856 0.10648 0.10688 0.13905 0.13905 Eigenvalues --- 0.13905 0.13905 0.16009 0.16479 0.17419 Eigenvalues --- 0.25000 0.25767 0.25767 RFO step: Lambda=-2.73527316D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.631 Iteration 1 RMS(Cart)= 0.05473690 RMS(Int)= 0.00015716 Iteration 2 RMS(Cart)= 0.00021291 RMS(Int)= 0.00001336 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001336 ClnCor: largest displacement from symmetrization is 3.87D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95598 -0.00335 0.00000 -0.00741 -0.00741 3.94857 R2 4.51645 -0.02543 0.00000 -0.13822 -0.13822 4.37823 R3 4.70365 -0.02181 0.00000 -0.11283 -0.11283 4.59082 R4 4.70365 -0.02181 0.00000 -0.11283 -0.11283 4.59082 R5 3.95598 -0.00335 0.00000 -0.00741 -0.00741 3.94857 R6 4.70365 -0.02181 0.00000 -0.11283 -0.11283 4.59082 R7 4.70365 -0.02181 0.00000 -0.11283 -0.11283 4.59082 R8 4.51645 -0.02543 0.00000 -0.13822 -0.13822 4.37823 A1 2.12494 0.00186 0.00000 0.00791 0.00790 2.13284 A2 1.91654 0.00048 0.00000 0.00062 0.00061 1.91715 A3 1.91654 0.00048 0.00000 0.00062 0.00061 1.91715 A4 1.91654 0.00013 0.00000 -0.00110 -0.00113 1.91541 A5 1.91654 0.00013 0.00000 -0.00110 -0.00113 1.91541 A6 1.60115 -0.00489 0.00000 -0.01249 -0.01250 1.58865 A7 1.91654 0.00048 0.00000 0.00062 0.00061 1.91715 A8 1.91654 0.00048 0.00000 0.00062 0.00061 1.91715 A9 2.12494 0.00186 0.00000 0.00791 0.00790 2.13284 A10 1.60115 -0.00489 0.00000 -0.01249 -0.01250 1.58865 A11 1.91654 0.00013 0.00000 -0.00110 -0.00113 1.91541 A12 1.91654 0.00013 0.00000 -0.00110 -0.00113 1.91541 A13 1.54044 0.00489 0.00000 0.01249 0.01250 1.55294 A14 1.54044 0.00489 0.00000 0.01249 0.01250 1.55294 D1 -1.95122 0.00136 0.00000 0.00421 0.00421 -1.94702 D2 1.95122 -0.00179 0.00000 -0.00638 -0.00636 1.94486 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 1.95122 -0.00136 0.00000 -0.00421 -0.00421 1.94702 D5 -1.95122 0.00179 0.00000 0.00638 0.00636 -1.94486 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -1.95122 0.00136 0.00000 0.00421 0.00421 -1.94702 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 1.95122 -0.00179 0.00000 -0.00638 -0.00636 1.94486 D10 1.95122 -0.00136 0.00000 -0.00421 -0.00421 1.94702 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -1.95122 0.00179 0.00000 0.00638 0.00636 -1.94486 Item Value Threshold Converged? Maximum Force 0.025434 0.000450 NO RMS Force 0.009916 0.000300 NO Maximum Displacement 0.180641 0.001800 NO RMS Displacement 0.054783 0.001200 NO Predicted change in Energy=-1.305145D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.574523 -0.647364 0.000000 2 17 0 -1.815598 -2.722902 0.000000 3 17 0 1.815598 2.722902 0.000000 4 13 0 1.574523 0.647364 0.000000 5 35 0 -3.379430 0.805269 0.000000 6 17 0 0.000000 0.000000 -1.733083 7 17 0 0.000000 0.000000 1.733083 8 35 0 3.379430 -0.805269 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.089492 0.000000 3 Cl 4.780336 6.545408 0.000000 4 Al 3.404822 4.780336 2.089492 0.000000 5 Br 2.316858 3.859218 5.537656 4.956469 0.000000 6 Cl 2.429358 3.703265 3.703265 2.429358 3.882343 7 Cl 2.429358 3.703265 3.703265 2.429358 3.882343 8 Br 4.956469 5.537656 3.859218 2.316858 6.948095 6 7 8 6 Cl 0.000000 7 Cl 3.466166 0.000000 8 Br 3.882343 3.882343 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.702411 0.000000 2 17 0 1.827949 2.714626 0.000000 3 17 0 -1.827949 -2.714626 0.000000 4 13 0 0.000000 -1.702411 0.000000 5 35 0 -2.029847 2.819348 0.000000 6 17 0 0.000000 0.000000 1.733083 7 17 0 0.000000 0.000000 -1.733083 8 35 0 2.029847 -2.819348 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5924605 0.2125664 0.1798245 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 797.3556949982 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4144. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.07D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ss2510\Year 3\Inorganic computational Lab\Lewis acid project\Al2Cl4Br2\No Br bridge\C2h trans\C2g bridge.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001046 Ang= 0.12 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (AG) (BU) (BU) (AU) (AG) (BG) (BU) (AU) (AG) (BG) (BU) (AU) (AG) (BG) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=37730252. 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) = -2352.40621128 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0098 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4144. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.009417267 0.014011857 0.000000000 2 17 0.000707206 0.000791567 0.000000000 3 17 -0.000707206 -0.000791567 0.000000000 4 13 -0.009417267 -0.014011857 0.000000000 5 35 0.009139047 -0.006761012 0.000000000 6 17 0.000000000 0.000000000 0.026080399 7 17 0.000000000 0.000000000 -0.026080399 8 35 -0.009139047 0.006761012 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.026080399 RMS 0.009554948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016616918 RMS 0.006467354 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= -1.42D-02 DEPred=-1.31D-02 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0116D-01 Trust test= 1.09D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.05451 0.08882 0.09471 0.10019 Eigenvalues --- 0.10673 0.10773 0.11739 0.13721 0.13721 Eigenvalues --- 0.13731 0.13731 0.16057 0.16644 0.17514 Eigenvalues --- 0.24856 0.25767 0.25895 RFO step: Lambda=-4.20217816D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of 1.24146. Iteration 1 RMS(Cart)= 0.07286896 RMS(Int)= 0.01267524 Iteration 2 RMS(Cart)= 0.01304023 RMS(Int)= 0.00005318 Iteration 3 RMS(Cart)= 0.00000679 RMS(Int)= 0.00005308 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005308 ClnCor: largest displacement from symmetrization is 6.84D-08 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94857 -0.00087 -0.00920 0.00717 -0.00203 3.94654 R2 4.37823 -0.01136 -0.17159 0.07511 -0.09648 4.28174 R3 4.59082 -0.01662 -0.14008 -0.09649 -0.23657 4.35425 R4 4.59082 -0.01662 -0.14008 -0.09649 -0.23657 4.35425 R5 3.94857 -0.00087 -0.00920 0.00717 -0.00203 3.94654 R6 4.59082 -0.01662 -0.14008 -0.09649 -0.23657 4.35425 R7 4.59082 -0.01662 -0.14008 -0.09649 -0.23657 4.35425 R8 4.37823 -0.01136 -0.17159 0.07511 -0.09648 4.28174 A1 2.13284 0.00102 0.00981 0.00159 0.01135 2.14419 A2 1.91715 0.00024 0.00076 -0.00223 -0.00159 1.91557 A3 1.91715 0.00024 0.00076 -0.00223 -0.00159 1.91557 A4 1.91541 0.00035 -0.00140 0.00433 0.00286 1.91827 A5 1.91541 0.00035 -0.00140 0.00433 0.00286 1.91827 A6 1.58865 -0.00344 -0.01552 -0.00854 -0.02410 1.56455 A7 1.91715 0.00024 0.00076 -0.00223 -0.00159 1.91557 A8 1.91715 0.00024 0.00076 -0.00223 -0.00159 1.91557 A9 2.13284 0.00102 0.00981 0.00159 0.01135 2.14419 A10 1.58865 -0.00344 -0.01552 -0.00854 -0.02410 1.56455 A11 1.91541 0.00035 -0.00140 0.00433 0.00286 1.91827 A12 1.91541 0.00035 -0.00140 0.00433 0.00286 1.91827 A13 1.55294 0.00344 0.01552 0.00854 0.02410 1.57704 A14 1.55294 0.00344 0.01552 0.00854 0.02410 1.57704 D1 -1.94702 0.00106 0.00522 0.00614 0.01130 -1.93572 D2 1.94486 -0.00092 -0.00790 0.00199 -0.00589 1.93897 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 1.94702 -0.00106 -0.00522 -0.00614 -0.01130 1.93572 D5 -1.94486 0.00092 0.00790 -0.00199 0.00589 -1.93897 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -1.94702 0.00106 0.00522 0.00614 0.01130 -1.93572 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 1.94486 -0.00092 -0.00790 0.00199 -0.00589 1.93897 D10 1.94702 -0.00106 -0.00522 -0.00614 -0.01130 1.93572 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -1.94486 0.00092 0.00790 -0.00199 0.00589 -1.93897 Item Value Threshold Converged? Maximum Force 0.016617 0.000450 NO RMS Force 0.006467 0.000300 NO Maximum Displacement 0.206352 0.001800 NO RMS Displacement 0.085299 0.001200 NO Predicted change in Energy=-1.154675D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.514069 -0.615455 0.000000 2 17 0 -1.744511 -2.691119 0.000000 3 17 0 1.744511 2.691119 0.000000 4 13 0 1.514069 0.615455 0.000000 5 35 0 -3.270233 0.816235 0.000000 6 17 0 0.000000 0.000000 -1.624197 7 17 0 0.000000 0.000000 1.624197 8 35 0 3.270233 -0.816235 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.088417 0.000000 3 Cl 4.642389 6.414184 0.000000 4 Al 3.268754 4.642389 2.088417 0.000000 5 Br 2.265800 3.824835 5.353770 4.788513 0.000000 6 Cl 2.304171 3.594921 3.594921 2.304171 3.741481 7 Cl 2.304171 3.594921 3.594921 2.304171 3.741481 8 Br 4.788513 5.353770 3.824835 2.265800 6.741117 6 7 8 6 Cl 0.000000 7 Cl 3.248394 0.000000 8 Br 3.741481 3.741481 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.634377 0.000000 2 17 0 1.836095 2.629486 0.000000 3 17 0 -1.836095 -2.629486 0.000000 4 13 0 0.000000 -1.634377 0.000000 5 35 0 -1.987618 2.722139 0.000000 6 17 0 0.000000 0.000000 1.624197 7 17 0 0.000000 0.000000 -1.624197 8 35 0 1.987618 -2.722139 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6198809 0.2286447 0.1902342 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 824.0867832241 Hartrees. Warning! Br atom 5 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= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4233. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.78D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ss2510\Year 3\Inorganic computational Lab\Lewis acid project\Al2Cl4Br2\No Br bridge\C2h trans\C2g bridge.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000226 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (AG) (BU) (BU) (AU) (AG) (BG) (BU) (AU) (AG) (BU) (BG) (AU) (AG) (BG) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=37730252. 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) = -2352.41613039 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0096 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4233. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.004216279 0.001519769 0.000000000 2 17 -0.000697533 -0.001486517 0.000000000 3 17 0.000697533 0.001486517 0.000000000 4 13 -0.004216279 -0.001519769 0.000000000 5 35 -0.002280591 0.000870782 0.000000000 6 17 0.000000000 0.000000000 0.000143903 7 17 0.000000000 0.000000000 -0.000143903 8 35 0.002280591 -0.000870782 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004216279 RMS 0.001548199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002319254 RMS 0.000909814 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 2 3 DE= -9.92D-03 DEPred=-1.15D-02 R= 8.59D-01 TightC=F SS= 1.41D+00 RLast= 4.96D-01 DXNew= 8.4853D-01 1.4872D+00 Trust test= 8.59D-01 RLast= 4.96D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.06669 0.08882 0.09471 0.10334 Eigenvalues --- 0.10734 0.10969 0.12720 0.13380 0.13380 Eigenvalues --- 0.13396 0.13396 0.16481 0.16940 0.17692 Eigenvalues --- 0.24880 0.25767 0.25994 RFO step: Lambda=-1.85966680D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.00254. Iteration 1 RMS(Cart)= 0.00533540 RMS(Int)= 0.00001911 Iteration 2 RMS(Cart)= 0.00002613 RMS(Int)= 0.00000710 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000710 ClnCor: largest displacement from symmetrization is 1.43D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94654 0.00155 0.00001 0.00550 0.00551 3.95205 R2 4.28174 0.00232 0.00024 0.01713 0.01738 4.29912 R3 4.35425 -0.00058 0.00060 -0.01027 -0.00967 4.34458 R4 4.35425 -0.00058 0.00060 -0.01027 -0.00967 4.34458 R5 3.94654 0.00155 0.00001 0.00550 0.00551 3.95205 R6 4.35425 -0.00058 0.00060 -0.01027 -0.00967 4.34458 R7 4.35425 -0.00058 0.00060 -0.01027 -0.00967 4.34458 R8 4.28174 0.00232 0.00024 0.01713 0.01738 4.29912 A1 2.14419 -0.00128 -0.00003 -0.00781 -0.00784 2.13635 A2 1.91557 0.00008 0.00000 0.00019 0.00019 1.91576 A3 1.91557 0.00008 0.00000 0.00019 0.00019 1.91576 A4 1.91827 0.00044 -0.00001 0.00345 0.00342 1.92170 A5 1.91827 0.00044 -0.00001 0.00345 0.00342 1.92170 A6 1.56455 0.00090 0.00006 0.00429 0.00434 1.56889 A7 1.91557 0.00008 0.00000 0.00019 0.00019 1.91576 A8 1.91557 0.00008 0.00000 0.00019 0.00019 1.91576 A9 2.14419 -0.00128 -0.00003 -0.00781 -0.00784 2.13635 A10 1.56455 0.00090 0.00006 0.00429 0.00434 1.56889 A11 1.91827 0.00044 -0.00001 0.00345 0.00342 1.92170 A12 1.91827 0.00044 -0.00001 0.00345 0.00342 1.92170 A13 1.57704 -0.00090 -0.00006 -0.00429 -0.00434 1.57270 A14 1.57704 -0.00090 -0.00006 -0.00429 -0.00434 1.57270 D1 -1.93572 -0.00044 -0.00003 -0.00186 -0.00189 -1.93761 D2 1.93897 0.00088 0.00001 0.00581 0.00583 1.94481 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 1.93572 0.00044 0.00003 0.00186 0.00189 1.93761 D5 -1.93897 -0.00088 -0.00001 -0.00581 -0.00583 -1.94481 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -1.93572 -0.00044 -0.00003 -0.00186 -0.00189 -1.93761 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 1.93897 0.00088 0.00001 0.00581 0.00583 1.94481 D10 1.93572 0.00044 0.00003 0.00186 0.00189 1.93761 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -1.93897 -0.00088 -0.00001 -0.00581 -0.00583 -1.94481 Item Value Threshold Converged? Maximum Force 0.002319 0.000450 NO RMS Force 0.000910 0.000300 NO Maximum Displacement 0.016590 0.001800 NO RMS Displacement 0.005338 0.001200 NO Predicted change in Energy=-9.300405D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.508083 -0.611183 0.000000 2 17 0 -1.744062 -2.689159 0.000000 3 17 0 1.744062 2.689159 0.000000 4 13 0 1.508083 0.611183 0.000000 5 35 0 -3.279012 0.816900 0.000000 6 17 0 0.000000 0.000000 -1.624127 7 17 0 0.000000 0.000000 1.624127 8 35 0 3.279012 -0.816900 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.091332 0.000000 3 Cl 4.633433 6.410407 0.000000 4 Al 3.254448 4.633433 2.091332 0.000000 5 Br 2.274997 3.827338 5.360656 4.791513 0.000000 6 Cl 2.299054 3.593205 3.593205 2.299054 3.749271 7 Cl 2.299054 3.593205 3.593205 2.299054 3.749271 8 Br 4.791513 5.360656 3.827338 2.274997 6.758475 6 7 8 6 Cl 0.000000 7 Cl 3.248254 0.000000 8 Br 3.749271 3.749271 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.627224 0.000000 2 17 0 1.837198 2.626411 0.000000 3 17 0 -1.837198 -2.626411 0.000000 4 13 0 0.000000 -1.627224 0.000000 5 35 0 -1.988680 2.732105 0.000000 6 17 0 0.000000 0.000000 1.624127 7 17 0 0.000000 0.000000 -1.624127 8 35 0 1.988680 -2.732105 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6206445 0.2278086 0.1897242 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 824.3115868346 Hartrees. Warning! Br atom 5 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= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 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= 5.69D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ss2510\Year 3\Inorganic computational Lab\Lewis acid project\Al2Cl4Br2\No Br bridge\C2h trans\C2g bridge.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000606 Ang= 0.07 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (AG) (BG) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=37730252. 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) = -2352.41624620 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0097 4 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=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000976803 0.001349079 0.000000000 2 17 -0.000483276 -0.000597299 0.000000000 3 17 0.000483276 0.000597299 0.000000000 4 13 -0.000976803 -0.001349079 0.000000000 5 35 -0.000259244 -0.000460638 0.000000000 6 17 0.000000000 0.000000000 -0.000464804 7 17 0.000000000 0.000000000 0.000464804 8 35 0.000259244 0.000460638 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001349079 RMS 0.000567151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000924769 RMS 0.000415915 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 2 3 4 DE= -1.16D-04 DEPred=-9.30D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 3.79D-02 DXNew= 1.4270D+00 1.1363D-01 Trust test= 1.25D+00 RLast= 3.79D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.06524 0.08882 0.09435 0.09471 Eigenvalues --- 0.10746 0.10964 0.11098 0.13443 0.13443 Eigenvalues --- 0.13477 0.13477 0.16497 0.16861 0.17654 Eigenvalues --- 0.24629 0.25242 0.25767 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.78505896D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.32939 -0.32939 Iteration 1 RMS(Cart)= 0.00506928 RMS(Int)= 0.00002131 Iteration 2 RMS(Cart)= 0.00002043 RMS(Int)= 0.00001094 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001094 ClnCor: largest displacement from symmetrization is 2.69D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95205 0.00065 0.00181 0.00264 0.00446 3.95650 R2 4.29912 -0.00009 0.00572 -0.00387 0.00185 4.30097 R3 4.34458 0.00005 -0.00319 0.00146 -0.00173 4.34285 R4 4.34458 0.00005 -0.00319 0.00146 -0.00173 4.34285 R5 3.95205 0.00065 0.00181 0.00264 0.00446 3.95650 R6 4.34458 0.00005 -0.00319 0.00146 -0.00173 4.34285 R7 4.34458 0.00005 -0.00319 0.00146 -0.00173 4.34285 R8 4.29912 -0.00009 0.00572 -0.00387 0.00185 4.30097 A1 2.13635 -0.00092 -0.00258 -0.00676 -0.00934 2.12701 A2 1.91576 0.00012 0.00006 0.00068 0.00074 1.91649 A3 1.91576 0.00012 0.00006 0.00068 0.00074 1.91649 A4 1.92170 0.00030 0.00113 0.00258 0.00368 1.92538 A5 1.92170 0.00030 0.00113 0.00258 0.00368 1.92538 A6 1.56889 0.00053 0.00143 0.00333 0.00475 1.57364 A7 1.91576 0.00012 0.00006 0.00068 0.00074 1.91649 A8 1.91576 0.00012 0.00006 0.00068 0.00074 1.91649 A9 2.13635 -0.00092 -0.00258 -0.00676 -0.00934 2.12701 A10 1.56889 0.00053 0.00143 0.00333 0.00475 1.57364 A11 1.92170 0.00030 0.00113 0.00258 0.00368 1.92538 A12 1.92170 0.00030 0.00113 0.00258 0.00368 1.92538 A13 1.57270 -0.00053 -0.00143 -0.00333 -0.00475 1.56795 A14 1.57270 -0.00053 -0.00143 -0.00333 -0.00475 1.56795 D1 -1.93761 -0.00035 -0.00062 -0.00210 -0.00272 -1.94034 D2 1.94481 0.00057 0.00192 0.00444 0.00638 1.95119 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 1.93761 0.00035 0.00062 0.00210 0.00272 1.94034 D5 -1.94481 -0.00057 -0.00192 -0.00444 -0.00638 -1.95119 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -1.93761 -0.00035 -0.00062 -0.00210 -0.00272 -1.94034 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 1.94481 0.00057 0.00192 0.00444 0.00638 1.95119 D10 1.93761 0.00035 0.00062 0.00210 0.00272 1.94034 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -1.94481 -0.00057 -0.00192 -0.00444 -0.00638 -1.95119 Item Value Threshold Converged? Maximum Force 0.000925 0.000450 NO RMS Force 0.000416 0.000300 NO Maximum Displacement 0.009963 0.001800 NO RMS Displacement 0.005074 0.001200 NO Predicted change in Energy=-2.780662D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.504783 -0.607312 0.000000 2 17 0 -1.749056 -2.686704 0.000000 3 17 0 1.749056 2.686704 0.000000 4 13 0 1.504783 0.607312 0.000000 5 35 0 -3.284285 0.811647 0.000000 6 17 0 0.000000 0.000000 -1.627342 7 17 0 0.000000 0.000000 1.627342 8 35 0 3.284285 -0.811647 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.093691 0.000000 3 Cl 4.630120 6.411732 0.000000 4 Al 3.245428 4.630120 2.093691 0.000000 5 Br 2.275977 3.820391 5.371253 4.793425 0.000000 6 Cl 2.298139 3.595249 3.595249 2.298139 3.754136 7 Cl 2.298139 3.595249 3.595249 2.298139 3.754136 8 Br 4.793425 5.371253 3.820391 2.275977 6.766180 6 7 8 6 Cl 0.000000 7 Cl 3.254684 0.000000 8 Br 3.754136 3.754136 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622714 0.000000 2 17 0 1.836851 2.627461 0.000000 3 17 0 -1.836851 -2.627461 0.000000 4 13 0 0.000000 -1.622714 0.000000 5 35 0 -1.981827 2.741835 0.000000 6 17 0 0.000000 0.000000 1.627342 7 17 0 0.000000 0.000000 -1.627342 8 35 0 1.981827 -2.741835 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6219028 0.2271199 0.1894669 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 824.0801724079 Hartrees. Warning! Br atom 5 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= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 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= 5.62D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ss2510\Year 3\Inorganic computational Lab\Lewis acid project\Al2Cl4Br2\No Br bridge\C2h trans\C2g bridge.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001054 Ang= 0.12 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (AG) (BG) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=37730252. 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) = -2352.41628123 A.U. after 8 cycles NFock= 8 Conv=0.18D-08 -V/T= 2.0097 4 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=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000058520 0.000389257 0.000000000 2 17 -0.000158737 0.000056286 0.000000000 3 17 0.000158737 -0.000056286 0.000000000 4 13 0.000058520 -0.000389257 0.000000000 5 35 0.000123938 -0.000388669 0.000000000 6 17 0.000000000 0.000000000 -0.000041425 7 17 0.000000000 0.000000000 0.000041425 8 35 -0.000123938 0.000388669 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000389257 RMS 0.000171136 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000390910 RMS 0.000163819 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 2 3 4 5 DE= -3.50D-05 DEPred=-2.78D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 2.39D-02 DXNew= 1.4270D+00 7.1777D-02 Trust test= 1.26D+00 RLast= 2.39D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.05640 0.08069 0.08882 0.09471 Eigenvalues --- 0.10754 0.10952 0.10981 0.13514 0.13514 Eigenvalues --- 0.13567 0.13567 0.16770 0.16811 0.17609 Eigenvalues --- 0.25102 0.25767 0.26984 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.76511997D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.50041 -0.63774 0.13734 Iteration 1 RMS(Cart)= 0.00307867 RMS(Int)= 0.00000575 Iteration 2 RMS(Cart)= 0.00000546 RMS(Int)= 0.00000285 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000285 ClnCor: largest displacement from symmetrization is 1.60D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95650 -0.00004 0.00147 -0.00072 0.00075 3.95725 R2 4.30097 -0.00034 -0.00146 -0.00061 -0.00207 4.29890 R3 4.34285 0.00004 0.00046 -0.00113 -0.00066 4.34219 R4 4.34285 0.00004 0.00046 -0.00113 -0.00066 4.34219 R5 3.95650 -0.00004 0.00147 -0.00072 0.00075 3.95725 R6 4.34285 0.00004 0.00046 -0.00113 -0.00066 4.34219 R7 4.34285 0.00004 0.00046 -0.00113 -0.00066 4.34219 R8 4.30097 -0.00034 -0.00146 -0.00061 -0.00207 4.29890 A1 2.12701 -0.00039 -0.00360 -0.00125 -0.00485 2.12216 A2 1.91649 0.00009 0.00034 0.00011 0.00045 1.91694 A3 1.91649 0.00009 0.00034 0.00011 0.00045 1.91694 A4 1.92538 0.00018 0.00137 0.00098 0.00235 1.92772 A5 1.92538 0.00018 0.00137 0.00098 0.00235 1.92772 A6 1.57364 -0.00002 0.00178 -0.00074 0.00104 1.57469 A7 1.91649 0.00009 0.00034 0.00011 0.00045 1.91694 A8 1.91649 0.00009 0.00034 0.00011 0.00045 1.91694 A9 2.12701 -0.00039 -0.00360 -0.00125 -0.00485 2.12216 A10 1.57364 -0.00002 0.00178 -0.00074 0.00104 1.57469 A11 1.92538 0.00018 0.00137 0.00098 0.00235 1.92772 A12 1.92538 0.00018 0.00137 0.00098 0.00235 1.92772 A13 1.56795 0.00002 -0.00178 0.00074 -0.00104 1.56691 A14 1.56795 0.00002 -0.00178 0.00074 -0.00104 1.56691 D1 -1.94034 -0.00010 -0.00110 0.00016 -0.00095 -1.94128 D2 1.95119 0.00021 0.00239 0.00091 0.00331 1.95449 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 1.94034 0.00010 0.00110 -0.00016 0.00095 1.94128 D5 -1.95119 -0.00021 -0.00239 -0.00091 -0.00331 -1.95449 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -1.94034 -0.00010 -0.00110 0.00016 -0.00095 -1.94128 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 1.95119 0.00021 0.00239 0.00091 0.00331 1.95449 D10 1.94034 0.00010 0.00110 -0.00016 0.00095 1.94128 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -1.95119 -0.00021 -0.00239 -0.00091 -0.00331 -1.95449 Item Value Threshold Converged? Maximum Force 0.000391 0.000450 YES RMS Force 0.000164 0.000300 YES Maximum Displacement 0.007634 0.001800 NO RMS Displacement 0.003078 0.001200 NO Predicted change in Energy=-4.485690D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.504345 -0.605464 0.000000 2 17 0 -1.752663 -2.684777 0.000000 3 17 0 1.752663 2.684777 0.000000 4 13 0 1.504345 0.605464 0.000000 5 35 0 -3.287129 0.807607 0.000000 6 17 0 0.000000 0.000000 -1.627939 7 17 0 0.000000 0.000000 1.627939 8 35 0 3.287129 -0.807607 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.094088 0.000000 3 Cl 4.629664 6.412442 0.000000 4 Al 3.243234 4.629664 2.094088 0.000000 5 Br 2.274882 3.814621 5.378036 4.795737 0.000000 6 Cl 2.297787 3.595836 3.595836 2.297787 3.756013 7 Cl 2.297787 3.595836 3.595836 2.297787 3.756013 8 Br 4.795737 5.378036 3.814621 2.274882 6.769770 6 7 8 6 Cl 0.000000 7 Cl 3.255877 0.000000 8 Br 3.756013 3.756013 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.621617 0.000000 2 17 0 1.836228 2.628331 0.000000 3 17 0 -1.836228 -2.628331 0.000000 4 13 0 0.000000 -1.621617 0.000000 5 35 0 -1.976519 2.747875 0.000000 6 17 0 0.000000 0.000000 1.627939 7 17 0 0.000000 0.000000 -1.627939 8 35 0 1.976519 -2.747875 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6231436 0.2267353 0.1893331 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 824.0615446300 Hartrees. Warning! Br atom 5 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= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 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= 5.60D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ss2510\Year 3\Inorganic computational Lab\Lewis acid project\Al2Cl4Br2\No Br bridge\C2h trans\C2g bridge.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000716 Ang= 0.08 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=37730252. 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) = -2352.41628712 A.U. after 7 cycles NFock= 7 Conv=0.91D-08 -V/T= 2.0097 4 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=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000150566 -0.000056712 0.000000000 2 17 -0.000021763 0.000108890 0.000000000 3 17 0.000021763 -0.000108890 0.000000000 4 13 0.000150566 0.000056712 0.000000000 5 35 0.000002017 -0.000087539 0.000000000 6 17 0.000000000 0.000000000 0.000040128 7 17 0.000000000 0.000000000 -0.000040128 8 35 -0.000002017 0.000087539 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150566 RMS 0.000062912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000145664 RMS 0.000073367 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 2 3 4 5 6 DE= -5.89D-06 DEPred=-4.49D-06 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-02 DXNew= 1.4270D+00 3.4588D-02 Trust test= 1.31D+00 RLast= 1.15D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.05340 0.07261 0.08882 0.09471 Eigenvalues --- 0.10754 0.10950 0.11227 0.13532 0.13532 Eigenvalues --- 0.13596 0.13596 0.14952 0.16736 0.17594 Eigenvalues --- 0.25192 0.25767 0.26795 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-4.26802647D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.45394 -0.60153 0.16320 -0.01562 Iteration 1 RMS(Cart)= 0.00146395 RMS(Int)= 0.00000129 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000120 ClnCor: largest displacement from symmetrization is 9.84D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95725 -0.00011 -0.00023 -0.00016 -0.00040 3.95686 R2 4.29890 -0.00005 -0.00094 0.00045 -0.00049 4.29841 R3 4.34219 0.00005 -0.00020 0.00080 0.00061 4.34279 R4 4.34219 0.00005 -0.00020 0.00080 0.00061 4.34279 R5 3.95725 -0.00011 -0.00023 -0.00016 -0.00040 3.95686 R6 4.34219 0.00005 -0.00020 0.00080 0.00061 4.34279 R7 4.34219 0.00005 -0.00020 0.00080 0.00061 4.34279 R8 4.29890 -0.00005 -0.00094 0.00045 -0.00049 4.29841 A1 2.12216 -0.00010 -0.00094 -0.00039 -0.00134 2.12083 A2 1.91694 0.00004 0.00010 0.00006 0.00016 1.91710 A3 1.91694 0.00004 0.00010 0.00006 0.00016 1.91710 A4 1.92772 0.00008 0.00058 0.00035 0.00093 1.92865 A5 1.92772 0.00008 0.00058 0.00035 0.00093 1.92865 A6 1.57469 -0.00015 -0.00016 -0.00042 -0.00058 1.57411 A7 1.91694 0.00004 0.00010 0.00006 0.00016 1.91710 A8 1.91694 0.00004 0.00010 0.00006 0.00016 1.91710 A9 2.12216 -0.00010 -0.00094 -0.00039 -0.00134 2.12083 A10 1.57469 -0.00015 -0.00016 -0.00042 -0.00058 1.57411 A11 1.92772 0.00008 0.00058 0.00035 0.00093 1.92865 A12 1.92772 0.00008 0.00058 0.00035 0.00093 1.92865 A13 1.56691 0.00015 0.00016 0.00042 0.00058 1.56748 A14 1.56691 0.00015 0.00016 0.00042 0.00058 1.56748 D1 -1.94128 0.00001 -0.00006 0.00009 0.00003 -1.94126 D2 1.95449 0.00004 0.00065 0.00026 0.00091 1.95540 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 1.94128 -0.00001 0.00006 -0.00009 -0.00003 1.94126 D5 -1.95449 -0.00004 -0.00065 -0.00026 -0.00091 -1.95540 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -1.94128 0.00001 -0.00006 0.00009 0.00003 -1.94126 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 1.95449 0.00004 0.00065 0.00026 0.00091 1.95540 D10 1.94128 -0.00001 0.00006 -0.00009 -0.00003 1.94126 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -1.95449 -0.00004 -0.00065 -0.00026 -0.00091 -1.95540 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.003652 0.001800 NO RMS Displacement 0.001464 0.001200 NO Predicted change in Energy=-5.337094D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.505201 -0.605204 0.000000 2 17 0 -1.754387 -2.684202 0.000000 3 17 0 1.754387 2.684202 0.000000 4 13 0 1.505201 0.605204 0.000000 5 35 0 -3.289062 0.806090 0.000000 6 17 0 0.000000 0.000000 -1.627697 7 17 0 0.000000 0.000000 1.627697 8 35 0 3.289062 -0.806090 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.093879 0.000000 3 Cl 4.630886 6.413366 0.000000 4 Al 3.244628 4.630886 2.093879 0.000000 5 Br 2.274623 3.812790 5.381792 4.798470 0.000000 6 Cl 2.298108 3.596139 3.596139 2.298108 3.757274 7 Cl 2.298108 3.596139 3.596139 2.298108 3.757274 8 Br 4.798470 5.381792 3.812790 2.274623 6.772801 6 7 8 6 Cl 0.000000 7 Cl 3.255394 0.000000 8 Br 3.757274 3.757274 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622314 0.000000 2 17 0 1.835960 2.629081 0.000000 3 17 0 -1.835960 -2.629081 0.000000 4 13 0 0.000000 -1.622314 0.000000 5 35 0 -1.974883 2.750917 0.000000 6 17 0 0.000000 0.000000 1.627697 7 17 0 0.000000 0.000000 -1.627697 8 35 0 1.974883 -2.750917 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6236249 0.2264848 0.1891950 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.9769941294 Hartrees. Warning! Br atom 5 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= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 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= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ss2510\Year 3\Inorganic computational Lab\Lewis acid project\Al2Cl4Br2\No Br bridge\C2h trans\C2g bridge.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000272 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=37730252. 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) = -2352.41628800 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0097 4 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=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000037831 -0.000033639 0.000000000 2 17 0.000002182 0.000027021 0.000000000 3 17 -0.000002182 -0.000027021 0.000000000 4 13 0.000037831 0.000033639 0.000000000 5 35 -0.000010954 -0.000011021 0.000000000 6 17 0.000000000 0.000000000 0.000072065 7 17 0.000000000 0.000000000 -0.000072065 8 35 0.000010954 0.000011021 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072065 RMS 0.000026976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083199 RMS 0.000031938 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 2 3 4 5 6 7 DE= -8.79D-07 DEPred=-5.34D-07 R= 1.65D+00 Trust test= 1.65D+00 RLast= 3.75D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.04946 0.07412 0.08882 0.09471 Eigenvalues --- 0.10752 0.10951 0.11149 0.13524 0.13524 Eigenvalues --- 0.13594 0.13594 0.13716 0.16736 0.17594 Eigenvalues --- 0.19397 0.25633 0.25767 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-8.94869551D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.39100 -0.26029 -0.25961 0.16950 -0.04060 Iteration 1 RMS(Cart)= 0.00061680 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000078 ClnCor: largest displacement from symmetrization is 7.57D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95686 -0.00003 -0.00041 0.00017 -0.00024 3.95662 R2 4.29841 0.00000 0.00001 -0.00004 -0.00003 4.29838 R3 4.34279 -0.00001 -0.00002 -0.00001 -0.00003 4.34276 R4 4.34279 -0.00001 -0.00002 -0.00001 -0.00003 4.34276 R5 3.95686 -0.00003 -0.00041 0.00017 -0.00024 3.95662 R6 4.34279 -0.00001 -0.00002 -0.00001 -0.00003 4.34276 R7 4.34279 -0.00001 -0.00002 -0.00001 -0.00003 4.34276 R8 4.29841 0.00000 0.00001 -0.00004 -0.00003 4.29838 A1 2.12083 -0.00002 -0.00027 -0.00001 -0.00028 2.12054 A2 1.91710 0.00002 0.00003 0.00004 0.00007 1.91717 A3 1.91710 0.00002 0.00003 0.00004 0.00007 1.91717 A4 1.92865 0.00003 0.00033 0.00001 0.00034 1.92899 A5 1.92865 0.00003 0.00033 0.00001 0.00034 1.92899 A6 1.57411 -0.00008 -0.00053 -0.00009 -0.00062 1.57349 A7 1.91710 0.00002 0.00003 0.00004 0.00007 1.91717 A8 1.91710 0.00002 0.00003 0.00004 0.00007 1.91717 A9 2.12083 -0.00002 -0.00027 -0.00001 -0.00028 2.12054 A10 1.57411 -0.00008 -0.00053 -0.00009 -0.00062 1.57349 A11 1.92865 0.00003 0.00033 0.00001 0.00034 1.92899 A12 1.92865 0.00003 0.00033 0.00001 0.00034 1.92899 A13 1.56748 0.00008 0.00053 0.00009 0.00062 1.56810 A14 1.56748 0.00008 0.00053 0.00009 0.00062 1.56810 D1 -1.94126 0.00001 0.00016 -0.00001 0.00015 -1.94110 D2 1.95540 0.00000 0.00020 -0.00003 0.00017 1.95558 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 1.94126 -0.00001 -0.00016 0.00001 -0.00015 1.94110 D5 -1.95540 0.00000 -0.00020 0.00003 -0.00017 -1.95558 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -1.94126 0.00001 0.00016 -0.00001 0.00015 -1.94110 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 1.95540 0.00000 0.00020 -0.00003 0.00017 1.95558 D10 1.94126 -0.00001 -0.00016 0.00001 -0.00015 1.94110 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -1.95540 0.00000 -0.00020 0.00003 -0.00017 -1.95558 Item Value Threshold Converged? Maximum Force 0.000083 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.001582 0.001800 YES RMS Displacement 0.000617 0.001200 YES Predicted change in Energy=-1.157853D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.0939 -DE/DX = 0.0 ! ! R2 R(1,5) 2.2746 -DE/DX = 0.0 ! ! R3 R(1,6) 2.2981 -DE/DX = 0.0 ! ! R4 R(1,7) 2.2981 -DE/DX = 0.0 ! ! R5 R(3,4) 2.0939 -DE/DX = 0.0 ! ! R6 R(4,6) 2.2981 -DE/DX = 0.0 ! ! R7 R(4,7) 2.2981 -DE/DX = 0.0 ! ! R8 R(4,8) 2.2746 -DE/DX = 0.0 ! ! A1 A(2,1,5) 121.5143 -DE/DX = 0.0 ! ! A2 A(2,1,6) 109.8418 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.8418 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.5035 -DE/DX = 0.0 ! ! A5 A(5,1,7) 110.5035 -DE/DX = 0.0 ! ! A6 A(6,1,7) 90.1898 -DE/DX = -0.0001 ! ! A7 A(3,4,6) 109.8418 -DE/DX = 0.0 ! ! A8 A(3,4,7) 109.8418 -DE/DX = 0.0 ! ! A9 A(3,4,8) 121.5143 -DE/DX = 0.0 ! ! A10 A(6,4,7) 90.1898 -DE/DX = -0.0001 ! ! A11 A(6,4,8) 110.5035 -DE/DX = 0.0 ! ! A12 A(7,4,8) 110.5035 -DE/DX = 0.0 ! ! A13 A(1,6,4) 89.8102 -DE/DX = 0.0001 ! ! A14 A(1,7,4) 89.8102 -DE/DX = 0.0001 ! ! D1 D(2,1,6,4) -111.2257 -DE/DX = 0.0 ! ! D2 D(5,1,6,4) 112.0364 -DE/DX = 0.0 ! ! D3 D(7,1,6,4) 0.0 -DE/DX = 0.0 ! ! D4 D(2,1,7,4) 111.2257 -DE/DX = 0.0 ! ! D5 D(5,1,7,4) -112.0364 -DE/DX = 0.0 ! ! D6 D(6,1,7,4) 0.0 -DE/DX = 0.0 ! ! D7 D(3,4,6,1) -111.2257 -DE/DX = 0.0 ! ! D8 D(7,4,6,1) 0.0 -DE/DX = 0.0 ! ! D9 D(8,4,6,1) 112.0364 -DE/DX = 0.0 ! ! D10 D(3,4,7,1) 111.2257 -DE/DX = 0.0 ! ! D11 D(6,4,7,1) 0.0 -DE/DX = 0.0 ! ! D12 D(8,4,7,1) -112.0364 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.505201 -0.605204 0.000000 2 17 0 -1.754387 -2.684202 0.000000 3 17 0 1.754387 2.684202 0.000000 4 13 0 1.505201 0.605204 0.000000 5 35 0 -3.289062 0.806090 0.000000 6 17 0 0.000000 0.000000 -1.627697 7 17 0 0.000000 0.000000 1.627697 8 35 0 3.289062 -0.806090 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 2.093879 0.000000 3 Cl 4.630886 6.413366 0.000000 4 Al 3.244628 4.630886 2.093879 0.000000 5 Br 2.274623 3.812790 5.381792 4.798470 0.000000 6 Cl 2.298108 3.596139 3.596139 2.298108 3.757274 7 Cl 2.298108 3.596139 3.596139 2.298108 3.757274 8 Br 4.798470 5.381792 3.812790 2.274623 6.772801 6 7 8 6 Cl 0.000000 7 Cl 3.255394 0.000000 8 Br 3.757274 3.757274 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622314 0.000000 2 17 0 1.835960 2.629081 0.000000 3 17 0 -1.835960 -2.629081 0.000000 4 13 0 0.000000 -1.622314 0.000000 5 35 0 -1.974883 2.750917 0.000000 6 17 0 0.000000 0.000000 1.627697 7 17 0 0.000000 0.000000 -1.627697 8 35 0 1.974883 -2.750917 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6236249 0.2264848 0.1891950 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (BG) (AG) (AU) (AG) (BU) (BG) (AU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (AU) (BG) (BU) (BU) (AU) (BG) (BG) (AG) (AU) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.59184-101.59182-101.53723-101.53722 -56.16348 Alpha occ. eigenvalues -- -56.16346 -9.52757 -9.52751 -9.47099 -9.47097 Alpha occ. eigenvalues -- -7.28554 -7.28553 -7.28467 -7.28466 -7.28123 Alpha occ. eigenvalues -- -7.28120 -7.23061 -7.23061 -7.22594 -7.22594 Alpha occ. eigenvalues -- -7.22573 -7.22572 -4.25132 -4.25130 -2.80530 Alpha occ. eigenvalues -- -2.80530 -2.80452 -2.80448 -2.80280 -2.80279 Alpha occ. eigenvalues -- -0.91067 -0.88779 -0.83727 -0.83553 -0.78032 Alpha occ. eigenvalues -- -0.77930 -0.51121 -0.50850 -0.46393 -0.43352 Alpha occ. eigenvalues -- -0.42996 -0.41243 -0.40891 -0.40143 -0.38860 Alpha occ. eigenvalues -- -0.37179 -0.35663 -0.35272 -0.34932 -0.34823 Alpha occ. eigenvalues -- -0.32584 -0.32052 -0.32037 -0.31846 Alpha virt. eigenvalues -- -0.06383 -0.04769 -0.03204 0.01407 0.01966 Alpha virt. eigenvalues -- 0.02806 0.03038 0.05059 0.08434 0.11541 Alpha virt. eigenvalues -- 0.13246 0.14621 0.15183 0.16957 0.18324 Alpha virt. eigenvalues -- 0.19618 0.27897 0.32943 0.33016 0.33246 Alpha virt. eigenvalues -- 0.33675 0.35193 0.37258 0.37423 0.37830 Alpha virt. eigenvalues -- 0.41230 0.43386 0.44134 0.47424 0.47869 Alpha virt. eigenvalues -- 0.49370 0.52522 0.53270 0.53315 0.53578 Alpha virt. eigenvalues -- 0.54340 0.55205 0.55382 0.58847 0.61786 Alpha virt. eigenvalues -- 0.61945 0.63476 0.63957 0.64570 0.64673 Alpha virt. eigenvalues -- 0.67046 0.68879 0.74325 0.79829 0.80542 Alpha virt. eigenvalues -- 0.81847 0.84457 0.84683 0.84805 0.85498 Alpha virt. eigenvalues -- 0.85653 0.86736 0.89812 0.95094 0.95465 Alpha virt. eigenvalues -- 0.96893 0.97988 1.05152 1.06573 1.09201 Alpha virt. eigenvalues -- 1.14463 1.25520 1.25842 19.29833 19.41034 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.291242 0.419871 -0.004647 -0.044179 0.448346 0.199171 2 Cl 0.419871 16.823106 -0.000003 -0.004647 -0.017306 -0.018517 3 Cl -0.004647 -0.000003 16.823106 0.419871 0.000002 -0.018517 4 Al -0.044179 -0.004647 0.419871 11.291242 -0.001681 0.199171 5 Br 0.448346 -0.017306 0.000002 -0.001681 6.756488 -0.018018 6 Cl 0.199171 -0.018517 -0.018517 0.199171 -0.018018 16.883589 7 Cl 0.199171 -0.018517 -0.018517 0.199171 -0.018018 -0.049952 8 Br -0.001681 0.000002 -0.017306 0.448346 -0.000003 -0.018018 7 8 1 Al 0.199171 -0.001681 2 Cl -0.018517 0.000002 3 Cl -0.018517 -0.017306 4 Al 0.199171 0.448346 5 Br -0.018018 -0.000003 6 Cl -0.049952 -0.018018 7 Cl 16.883589 -0.018018 8 Br -0.018018 6.756488 Mulliken charges: 1 1 Al 0.492706 2 Cl -0.183989 3 Cl -0.183989 4 Al 0.492706 5 Br -0.149809 6 Cl -0.158908 7 Cl -0.158908 8 Br -0.149809 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492706 2 Cl -0.183989 3 Cl -0.183989 4 Al 0.492706 5 Br -0.149809 6 Cl -0.158908 7 Cl -0.158908 8 Br -0.149809 Electronic spatial extent (au): = 2636.5214 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -114.6750 YY= -116.8620 ZZ= -102.9031 XY= 0.5851 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1949 YY= -5.3820 ZZ= 8.5769 XY= 0.5851 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1362.8710 YYYY= -3093.8109 ZZZZ= -521.5355 XXXY= 130.6729 XXXZ= 0.0000 YYYX= 137.5537 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -757.3644 XXZZ= -322.4064 YYZZ= -572.1941 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 45.6888 N-N= 8.239769941294D+02 E-N=-7.231381393853D+03 KE= 2.329924324543D+03 Symmetry AG KE= 1.006872152941D+03 Symmetry BG KE= 1.577374060431D+02 Symmetry AU KE= 4.362799276433D+02 Symmetry BU KE= 7.290348379158D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP69|FOpt|RB3LYP|Gen|Al2Br2Cl4|SS2510|18-N ov-2013|0||# opt b3lyp/gen geom=connectivity gfinput pseudo=read||C2h| |0,1|Al,-1.505201307,-0.6052037367,0.|Cl,-1.7543873391,-2.6842021695,0 .|Cl,1.7543873391,2.6842021695,0.|Al,1.505201307,0.6052037367,0.|Br,-3 .2890617854,0.8060901343,0.|Cl,0.,0.,-1.6276969294|Cl,0.,0.,1.62769692 94|Br,3.2890617854,-0.8060901343,0.||Version=EM64W-G09RevD.01|State=1- AG|HF=-2352.416288|RMSD=3.484e-009|RMSF=2.698e-005|Dipole=0.,0.,0.|Qua drupole=-4.0762277,-2.3004985,6.3767262,-0.2488341,0.,0.|PG=C02H [C2(C l1.Cl1),SGH(Al2Br2Cl2)]||@ IF THERE IS ONE WAY BETTER THAN ANOTHER IT IS THE WAY OF NATURE. -- ARISTOTLE Job cpu time: 0 days 0 hours 1 minutes 56.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 18 14:30:53 2013.