Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4400. 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 19-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\ss2510\Year 3\Inorganic computational Lab\Lewis acid proje ct\Al2Cl4Br2\No Br bridge\C2v cis\C2v opt 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; -- Cs -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 1.73372 0.45806 Cl 0. -2.72063 2.36055 Al 0. -1.73372 0.45806 Cl 1.78654 0. 0.48666 Cl -1.78654 0. 0.48666 Br 0. -2.9296 -1.55307 Br 0. 2.9296 -1.55307 Cl 0. 2.72063 2.36055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.4896 estimate D2E/DX2 ! ! R2 R(1,5) 2.4896 estimate D2E/DX2 ! ! R3 R(1,7) 2.3398 estimate D2E/DX2 ! ! R4 R(1,8) 2.1432 estimate D2E/DX2 ! ! R5 R(2,3) 2.1432 estimate D2E/DX2 ! ! R6 R(3,4) 2.4896 estimate D2E/DX2 ! ! R7 R(3,5) 2.4896 estimate D2E/DX2 ! ! R8 R(3,6) 2.3398 estimate D2E/DX2 ! ! A1 A(4,1,5) 91.7115 estimate D2E/DX2 ! ! A2 A(4,1,7) 111.456 estimate D2E/DX2 ! ! A3 A(4,1,8) 108.0874 estimate D2E/DX2 ! ! A4 A(5,1,7) 111.456 estimate D2E/DX2 ! ! A5 A(5,1,8) 108.0874 estimate D2E/DX2 ! ! A6 A(7,1,8) 121.8451 estimate D2E/DX2 ! ! A7 A(2,3,4) 108.0874 estimate D2E/DX2 ! ! A8 A(2,3,5) 108.0874 estimate D2E/DX2 ! ! A9 A(2,3,6) 121.8451 estimate D2E/DX2 ! ! A10 A(4,3,5) 91.7115 estimate D2E/DX2 ! ! A11 A(4,3,6) 111.456 estimate D2E/DX2 ! ! A12 A(5,3,6) 111.456 estimate D2E/DX2 ! ! A13 A(1,4,3) 88.2733 estimate D2E/DX2 ! ! A14 A(1,5,3) 88.2733 estimate D2E/DX2 ! ! D1 D(5,1,4,3) 1.3169 estimate D2E/DX2 ! ! D2 D(7,1,4,3) -112.5707 estimate D2E/DX2 ! ! D3 D(8,1,4,3) 110.9814 estimate D2E/DX2 ! ! D4 D(4,1,5,3) -1.3169 estimate D2E/DX2 ! ! D5 D(7,1,5,3) 112.5707 estimate D2E/DX2 ! ! D6 D(8,1,5,3) -110.9814 estimate D2E/DX2 ! ! D7 D(2,3,4,1) -110.9814 estimate D2E/DX2 ! ! D8 D(5,3,4,1) -1.3169 estimate D2E/DX2 ! ! D9 D(6,3,4,1) 112.5707 estimate D2E/DX2 ! ! D10 D(2,3,5,1) 110.9814 estimate D2E/DX2 ! ! D11 D(4,3,5,1) 1.3169 estimate D2E/DX2 ! ! D12 D(6,3,5,1) -112.5707 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.733721 0.458062 2 17 0 0.000000 -2.720635 2.360548 3 13 0 0.000000 -1.733721 0.458062 4 17 0 1.786543 0.000000 0.486661 5 17 0 -1.786543 0.000000 0.486661 6 35 0 0.000000 -2.929597 -1.553068 7 35 0 0.000000 2.929597 -1.553068 8 17 0 0.000000 2.720635 2.360548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.843629 0.000000 3 Al 3.467443 2.143233 0.000000 4 Cl 2.489648 3.755668 2.489648 0.000000 5 Cl 2.489648 3.755668 2.489648 3.573087 0.000000 6 Br 5.078502 3.919190 2.339821 3.991838 3.991838 7 Br 2.339821 6.873246 5.078502 3.991838 3.991838 8 Cl 2.143233 5.441270 4.843629 3.755668 3.755668 6 7 8 6 Br 0.000000 7 Br 5.859194 0.000000 8 Cl 6.873246 3.919190 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.733721 0.458062 2 17 0 0.000000 -2.720635 2.360548 3 13 0 0.000000 -1.733721 0.458062 4 17 0 1.786543 0.000000 0.486661 5 17 0 -1.786543 0.000000 0.486661 6 35 0 0.000000 -2.929597 -1.553068 7 35 0 0.000000 2.929597 -1.553068 8 17 0 0.000000 2.720635 2.360548 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4953569 0.2238436 0.1784833 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 13 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 7 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 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 0.1398310000D+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 **** 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 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 7 0 S 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 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 783.0083802568 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= 692 LenP2D= 4097. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.51D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 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 (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (B1) (A2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A2) (B2) (B1) (B1) (A1) (A1) (B2) (B1) (A2) (A2) (B2) (A1) (B1) Virtual (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A2) (B1) (A1) (A2) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B1) (A2) (A1) (B2) (B1) (B2) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=37734152. 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) = -2352.39375392 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0100 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (A2) (A1) (B2) (B1) (A2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (B1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.58490-101.58488-101.54249-101.54248 -56.18482 Alpha occ. eigenvalues -- -56.18480 -9.51670 -9.51665 -9.47519 -9.47516 Alpha occ. eigenvalues -- -7.27482 -7.27481 -7.27453 -7.27451 -7.27047 Alpha occ. eigenvalues -- -7.27045 -7.23520 -7.23520 -7.23006 -7.23005 Alpha occ. eigenvalues -- -7.22986 -7.22986 -4.26768 -4.26766 -2.82190 Alpha occ. eigenvalues -- -2.82190 -2.82103 -2.82103 -2.81910 -2.81909 Alpha occ. eigenvalues -- -0.87761 -0.86505 -0.83603 -0.83477 -0.78108 Alpha occ. eigenvalues -- -0.78071 -0.48776 -0.48763 -0.43459 -0.42456 Alpha occ. eigenvalues -- -0.40977 -0.40624 -0.39976 -0.38806 -0.38356 Alpha occ. eigenvalues -- -0.37161 -0.35388 -0.35179 -0.35043 -0.35030 Alpha occ. eigenvalues -- -0.32574 -0.32548 -0.32325 -0.32259 Alpha virt. eigenvalues -- -0.10481 -0.09429 -0.04844 -0.00851 -0.00144 Alpha virt. eigenvalues -- 0.00336 0.01253 0.04041 0.08271 0.11969 Alpha virt. eigenvalues -- 0.12475 0.14637 0.15064 0.16878 0.17560 Alpha virt. eigenvalues -- 0.20773 0.29949 0.31711 0.33398 0.33787 Alpha virt. eigenvalues -- 0.34806 0.36287 0.36774 0.37919 0.39367 Alpha virt. eigenvalues -- 0.42154 0.43477 0.45221 0.48155 0.48442 Alpha virt. eigenvalues -- 0.49197 0.50405 0.51328 0.52554 0.52676 Alpha virt. eigenvalues -- 0.52927 0.53818 0.58641 0.59009 0.59795 Alpha virt. eigenvalues -- 0.60279 0.61194 0.62440 0.62988 0.63425 Alpha virt. eigenvalues -- 0.63668 0.69218 0.74745 0.80473 0.81237 Alpha virt. eigenvalues -- 0.81738 0.83770 0.84620 0.84935 0.85129 Alpha virt. eigenvalues -- 0.85235 0.85294 0.86193 0.92756 0.92915 Alpha virt. eigenvalues -- 0.93863 0.94209 1.00235 1.01326 1.01618 Alpha virt. eigenvalues -- 1.04490 1.21428 1.21951 18.99625 19.32985 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.251912 -0.002820 -0.031953 0.163871 0.163871 -0.002110 2 Cl -0.002820 16.853328 0.393017 -0.014009 -0.014009 -0.014245 3 Al -0.031953 0.393017 11.251912 0.163871 0.163871 0.415973 4 Cl 0.163871 -0.014009 0.163871 17.038937 -0.027483 -0.011819 5 Cl 0.163871 -0.014009 0.163871 -0.027483 17.038937 -0.011819 6 Br -0.002110 -0.014245 0.415973 -0.011819 -0.011819 6.783436 7 Br 0.415973 -0.000001 -0.002110 -0.011819 -0.011819 0.000007 8 Cl 0.393017 0.000014 -0.002820 -0.014009 -0.014009 -0.000001 7 8 1 Al 0.415973 0.393017 2 Cl -0.000001 0.000014 3 Al -0.002110 -0.002820 4 Cl -0.011819 -0.014009 5 Cl -0.011819 -0.014009 6 Br 0.000007 -0.000001 7 Br 6.783436 -0.014245 8 Cl -0.014245 16.853328 Mulliken charges: 1 1 Al 0.648239 2 Cl -0.201276 3 Al 0.648239 4 Cl -0.287540 5 Cl -0.287540 6 Br -0.159423 7 Br -0.159423 8 Cl -0.201276 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.648239 2 Cl -0.201276 3 Al 0.648239 4 Cl -0.287540 5 Cl -0.287540 6 Br -0.159423 7 Br -0.159423 8 Cl -0.201276 Electronic spatial extent (au): = 3090.2783 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.1073 Tot= 0.1073 Quadrupole moment (field-independent basis, Debye-Ang): XX= -106.0182 YY= -115.6748 ZZ= -115.2391 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 6.2925 YY= -3.3641 ZZ= -2.9284 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -119.6653 XYY= 0.0000 XXY= 0.0000 XXZ= -34.9764 XZZ= 0.0000 YZZ= 0.0000 YYZ= -39.7944 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -619.3236 YYYY= -3412.8425 ZZZZ= -1498.0395 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -639.4429 XXZZ= -359.6167 YYZZ= -830.1805 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.830083802568D+02 E-N=-7.148861833613D+03 KE= 2.329172615601D+03 Symmetry A1 KE= 1.052214360804D+03 Symmetry A2 KE= 1.118225186838D+02 Symmetry B1 KE= 4.818222004639D+02 Symmetry B2 KE= 6.833135356492D+02 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 692 LenP2D= 4097. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 -0.008910968 0.002770134 2 17 0.000000000 0.008032752 -0.014853675 3 13 0.000000000 0.008910968 0.002770134 4 17 -0.034606753 0.000000000 -0.002180713 5 17 0.034606753 0.000000000 -0.002180713 6 35 0.000000000 0.010144990 0.014264254 7 35 0.000000000 -0.010144990 0.014264254 8 17 0.000000000 -0.008032752 -0.014853675 ------------------------------------------------------------------- Cartesian Forces: Max 0.034606753 RMS 0.012520012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021861148 RMS 0.009748742 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 --- 0.00231 0.09458 0.09459 0.09806 0.09891 Eigenvalues --- 0.09891 0.10667 0.10676 0.13727 0.13727 Eigenvalues --- 0.14088 0.14088 0.15761 0.16716 0.17426 Eigenvalues --- 0.22267 0.22267 0.25000 RFO step: Lambda=-2.40289619D-02 EMin= 2.31139631D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.692 Iteration 1 RMS(Cart)= 0.05575436 RMS(Int)= 0.00018929 Iteration 2 RMS(Cart)= 0.00027852 RMS(Int)= 0.00003092 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00003092 ClnCor: largest displacement from symmetrization is 2.01D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70475 -0.02186 0.00000 -0.12758 -0.12758 4.57717 R2 4.70475 -0.02186 0.00000 -0.12758 -0.12758 4.57717 R3 4.42162 -0.01745 0.00000 -0.09824 -0.09824 4.32338 R4 4.05012 -0.01688 0.00000 -0.04738 -0.04738 4.00275 R5 4.05012 -0.01688 0.00000 -0.04738 -0.04738 4.00275 R6 4.70475 -0.02186 0.00000 -0.12758 -0.12758 4.57717 R7 4.70475 -0.02186 0.00000 -0.12758 -0.12758 4.57717 R8 4.42162 -0.01745 0.00000 -0.09824 -0.09824 4.32338 A1 1.60067 -0.00483 0.00000 -0.01375 -0.01378 1.58689 A2 1.94527 -0.00090 0.00000 -0.00500 -0.00506 1.94022 A3 1.88648 0.00162 0.00000 0.00476 0.00476 1.89124 A4 1.94527 -0.00090 0.00000 -0.00500 -0.00506 1.94022 A5 1.88648 0.00162 0.00000 0.00476 0.00476 1.89124 A6 2.12660 0.00172 0.00000 0.00849 0.00848 2.13508 A7 1.88648 0.00162 0.00000 0.00476 0.00476 1.89124 A8 1.88648 0.00162 0.00000 0.00476 0.00476 1.89124 A9 2.12660 0.00172 0.00000 0.00849 0.00848 2.13508 A10 1.60067 -0.00483 0.00000 -0.01375 -0.01378 1.58689 A11 1.94527 -0.00090 0.00000 -0.00500 -0.00506 1.94022 A12 1.94527 -0.00090 0.00000 -0.00500 -0.00506 1.94022 A13 1.54066 0.00486 0.00000 0.01388 0.01389 1.55455 A14 1.54066 0.00486 0.00000 0.01388 0.01389 1.55455 D1 0.02298 -0.00123 0.00000 -0.00562 -0.00557 0.01741 D2 -1.96473 0.00208 0.00000 0.00698 0.00693 -1.95780 D3 1.93699 -0.00099 0.00000 -0.00477 -0.00477 1.93222 D4 -0.02298 0.00123 0.00000 0.00562 0.00557 -0.01741 D5 1.96473 -0.00208 0.00000 -0.00698 -0.00693 1.95780 D6 -1.93699 0.00099 0.00000 0.00477 0.00477 -1.93222 D7 -1.93699 0.00099 0.00000 0.00477 0.00477 -1.93222 D8 -0.02298 0.00123 0.00000 0.00562 0.00557 -0.01741 D9 1.96473 -0.00208 0.00000 -0.00698 -0.00693 1.95780 D10 1.93699 -0.00099 0.00000 -0.00477 -0.00477 1.93222 D11 0.02298 -0.00123 0.00000 -0.00562 -0.00557 0.01741 D12 -1.96473 0.00208 0.00000 0.00698 0.00693 -1.95780 Item Value Threshold Converged? Maximum Force 0.021861 0.000450 NO RMS Force 0.009749 0.000300 NO Maximum Displacement 0.146498 0.001800 NO RMS Displacement 0.055850 0.001200 NO Predicted change in Energy=-1.196225D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.698739 0.456594 2 17 0 0.000000 -2.673394 2.337195 3 13 0 0.000000 -1.698739 0.456594 4 17 0 1.726434 0.000000 0.477679 5 17 0 -1.726434 0.000000 0.477679 6 35 0 0.000000 -2.852074 -1.519264 7 35 0 0.000000 2.852074 -1.519264 8 17 0 0.000000 2.673394 2.337195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.759434 0.000000 3 Al 3.397479 2.118162 0.000000 4 Cl 2.422135 3.685839 2.422135 0.000000 5 Cl 2.422135 3.685839 2.422135 3.452869 0.000000 6 Br 4.961242 3.860596 2.287837 3.886217 3.886217 7 Br 2.287837 6.738180 4.961242 3.886217 3.886217 8 Cl 2.118162 5.346788 4.759434 3.685839 3.685839 6 7 8 6 Br 0.000000 7 Br 5.704148 0.000000 8 Cl 6.738180 3.860596 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.698739 0.449102 2 17 0 0.000000 -2.673394 2.329703 3 13 0 0.000000 -1.698739 0.449102 4 17 0 1.726434 0.000000 0.470187 5 17 0 -1.726434 0.000000 0.470187 6 35 0 0.000000 -2.852074 -1.526756 7 35 0 0.000000 2.852074 -1.526756 8 17 0 0.000000 2.673394 2.329703 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5151369 0.2352877 0.1863446 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 800.0692135698 Hartrees. Warning! Br atom 6 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= 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= 696 LenP2D= 4155. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.66D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ss2510\Year 3\Inorganic computational Lab\Lewis acid project\Al2Cl4Br2\No Br bridge\C2v cis\C2v opt bridge.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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=37734152. 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) = -2352.40735991 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0098 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 696 LenP2D= 4155. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 -0.012648549 0.005452529 2 17 0.000000000 0.004030001 -0.007970358 3 13 0.000000000 0.012648549 0.005452529 4 17 -0.024890701 0.000000000 -0.001626917 5 17 0.024890701 0.000000000 -0.001626917 6 35 0.000000000 0.003405041 0.004144746 7 35 0.000000000 -0.003405041 0.004144746 8 17 0.000000000 -0.004030001 -0.007970358 ------------------------------------------------------------------- Cartesian Forces: Max 0.024890701 RMS 0.008758094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015920514 RMS 0.006162434 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= -1.36D-02 DEPred=-1.20D-02 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0204D-01 Trust test= 1.14D+00 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.05165 0.09458 0.09891 0.10010 Eigenvalues --- 0.10695 0.10773 0.12441 0.13561 0.13561 Eigenvalues --- 0.13852 0.13852 0.15881 0.16834 0.17530 Eigenvalues --- 0.22129 0.22267 0.24887 RFO step: Lambda=-4.10466137D-03 EMin= 2.30659335D-03 Quartic linear search produced a step of 1.24044. Iteration 1 RMS(Cart)= 0.07150809 RMS(Int)= 0.01524949 Iteration 2 RMS(Cart)= 0.01569524 RMS(Int)= 0.00013398 Iteration 3 RMS(Cart)= 0.00000825 RMS(Int)= 0.00013389 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013389 ClnCor: largest displacement from symmetrization is 7.75D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.57717 -0.01592 -0.15826 -0.08578 -0.24404 4.33313 R2 4.57717 -0.01592 -0.15826 -0.08578 -0.24404 4.33313 R3 4.32338 -0.00530 -0.12186 0.09315 -0.02871 4.29467 R4 4.00275 -0.00893 -0.05877 -0.00343 -0.06220 3.94054 R5 4.00275 -0.00893 -0.05877 -0.00343 -0.06220 3.94054 R6 4.57717 -0.01592 -0.15826 -0.08578 -0.24404 4.33313 R7 4.57717 -0.01592 -0.15826 -0.08578 -0.24404 4.33313 R8 4.32338 -0.00530 -0.12186 0.09315 -0.02871 4.29467 A1 1.58689 -0.00318 -0.01709 -0.00654 -0.02374 1.56315 A2 1.94022 -0.00066 -0.00628 -0.00303 -0.00955 1.93067 A3 1.89124 0.00136 0.00590 0.00614 0.01206 1.90330 A4 1.94022 -0.00066 -0.00628 -0.00303 -0.00955 1.93067 A5 1.89124 0.00136 0.00590 0.00614 0.01206 1.90330 A6 2.13508 0.00075 0.01052 -0.00095 0.00955 2.14463 A7 1.89124 0.00136 0.00590 0.00614 0.01206 1.90330 A8 1.89124 0.00136 0.00590 0.00614 0.01206 1.90330 A9 2.13508 0.00075 0.01052 -0.00095 0.00955 2.14463 A10 1.58689 -0.00318 -0.01709 -0.00654 -0.02374 1.56315 A11 1.94022 -0.00066 -0.00628 -0.00303 -0.00955 1.93067 A12 1.94022 -0.00066 -0.00628 -0.00303 -0.00955 1.93067 A13 1.55455 0.00320 0.01723 0.00659 0.02386 1.57841 A14 1.55455 0.00320 0.01723 0.00659 0.02386 1.57841 D1 0.01741 -0.00094 -0.00691 -0.00310 -0.00979 0.00762 D2 -1.95780 0.00127 0.00860 0.00355 0.01196 -1.94584 D3 1.93222 -0.00044 -0.00592 0.00192 -0.00402 1.92820 D4 -0.01741 0.00094 0.00691 0.00310 0.00979 -0.00762 D5 1.95780 -0.00127 -0.00860 -0.00355 -0.01196 1.94584 D6 -1.93222 0.00044 0.00592 -0.00192 0.00402 -1.92820 D7 -1.93222 0.00044 0.00592 -0.00192 0.00402 -1.92820 D8 -0.01741 0.00094 0.00691 0.00310 0.00979 -0.00762 D9 1.95780 -0.00127 -0.00860 -0.00355 -0.01196 1.94584 D10 1.93222 -0.00044 -0.00592 0.00192 -0.00402 1.92820 D11 0.01741 -0.00094 -0.00691 -0.00310 -0.00979 0.00762 D12 -1.95780 0.00127 0.00860 0.00355 0.01196 -1.94584 Item Value Threshold Converged? Maximum Force 0.015921 0.000450 NO RMS Force 0.006162 0.000300 NO Maximum Displacement 0.210233 0.001800 NO RMS Displacement 0.086548 0.001200 NO Predicted change in Energy=-1.077864D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.627553 0.469052 2 17 0 0.000000 -2.596391 2.315563 3 13 0 0.000000 -1.627553 0.469052 4 17 0 1.615184 0.000000 0.477786 5 17 0 -1.615184 0.000000 0.477786 6 35 0 0.000000 -2.744465 -1.510196 7 35 0 0.000000 2.744465 -1.510196 8 17 0 0.000000 2.596391 2.315563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.609914 0.000000 3 Al 3.255107 2.085246 0.000000 4 Cl 2.292995 3.567561 2.292995 0.000000 5 Cl 2.292995 3.567561 2.292995 3.230368 0.000000 6 Br 4.799163 3.828623 2.272644 3.754061 3.754061 7 Br 2.272644 6.569716 4.799163 3.754061 3.754061 8 Cl 2.085246 5.192781 4.609914 3.567561 3.567561 6 7 8 6 Br 0.000000 7 Br 5.488929 0.000000 8 Cl 6.569716 3.828623 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.627553 0.460177 2 17 0 0.000000 -2.596391 2.306688 3 13 0 0.000000 -1.627553 0.460177 4 17 0 1.615184 0.000000 0.468911 5 17 0 -1.615184 0.000000 0.468911 6 35 0 0.000000 -2.744465 -1.519071 7 35 0 0.000000 2.744465 -1.519071 8 17 0 0.000000 2.596391 2.306688 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5351475 0.2545085 0.1970158 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 828.9848070355 Hartrees. Warning! Br atom 6 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= 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= 4240. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.48D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ss2510\Year 3\Inorganic computational Lab\Lewis acid project\Al2Cl4Br2\No Br bridge\C2v cis\C2v opt bridge.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B2) (B1) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (A2) (B1) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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=37734152. 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) = -2352.41605187 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0096 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4240. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 -0.002178506 -0.001268626 2 17 0.000000000 -0.002422000 0.002208230 3 13 0.000000000 0.002178506 -0.001268626 4 17 0.002793227 0.000000000 -0.000851355 5 17 -0.002793227 0.000000000 -0.000851355 6 35 0.000000000 -0.000587857 -0.000088248 7 35 0.000000000 0.000587857 -0.000088248 8 17 0.000000000 0.002422000 0.002208230 ------------------------------------------------------------------- Cartesian Forces: Max 0.002793227 RMS 0.001471336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003080714 RMS 0.001193629 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -8.69D-03 DEPred=-1.08D-02 R= 8.06D-01 TightC=F SS= 1.41D+00 RLast= 5.02D-01 DXNew= 8.4853D-01 1.5061D+00 Trust test= 8.06D-01 RLast= 5.02D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.07065 0.09459 0.09891 0.10345 Eigenvalues --- 0.10750 0.10975 0.12558 0.13293 0.13293 Eigenvalues --- 0.13449 0.13449 0.16317 0.17045 0.17702 Eigenvalues --- 0.22267 0.22731 0.24912 RFO step: Lambda=-1.51326110D-04 EMin= 2.30130221D-03 Quartic linear search produced a step of -0.07355. Iteration 1 RMS(Cart)= 0.01458484 RMS(Int)= 0.00008836 Iteration 2 RMS(Cart)= 0.00011026 RMS(Int)= 0.00002424 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002424 ClnCor: largest displacement from symmetrization is 2.59D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33313 0.00128 0.01795 -0.00510 0.01284 4.34598 R2 4.33313 0.00128 0.01795 -0.00510 0.01284 4.34598 R3 4.29467 0.00037 0.00211 -0.00202 0.00009 4.29477 R4 3.94054 0.00308 0.00457 0.00891 0.01349 3.95403 R5 3.94054 0.00308 0.00457 0.00891 0.01349 3.95403 R6 4.33313 0.00128 0.01795 -0.00510 0.01284 4.34598 R7 4.33313 0.00128 0.01795 -0.00510 0.01284 4.34598 R8 4.29467 0.00037 0.00211 -0.00202 0.00009 4.29477 A1 1.56315 0.00133 0.00175 0.00493 0.00662 1.56977 A2 1.93067 -0.00037 0.00070 -0.00211 -0.00139 1.92928 A3 1.90330 0.00092 -0.00089 0.00602 0.00512 1.90842 A4 1.93067 -0.00037 0.00070 -0.00211 -0.00139 1.92928 A5 1.90330 0.00092 -0.00089 0.00602 0.00512 1.90842 A6 2.14463 -0.00153 -0.00070 -0.00850 -0.00920 2.13543 A7 1.90330 0.00092 -0.00089 0.00602 0.00512 1.90842 A8 1.90330 0.00092 -0.00089 0.00602 0.00512 1.90842 A9 2.14463 -0.00153 -0.00070 -0.00850 -0.00920 2.13543 A10 1.56315 0.00133 0.00175 0.00493 0.00662 1.56977 A11 1.93067 -0.00037 0.00070 -0.00211 -0.00139 1.92928 A12 1.93067 -0.00037 0.00070 -0.00211 -0.00139 1.92928 A13 1.57841 -0.00133 -0.00175 -0.00481 -0.00662 1.57179 A14 1.57841 -0.00133 -0.00175 -0.00481 -0.00662 1.57179 D1 0.00762 -0.00053 0.00072 -0.01593 -0.01523 -0.00762 D2 -1.94584 -0.00061 -0.00088 -0.01534 -0.01620 -1.96204 D3 1.92820 0.00105 0.00030 -0.00701 -0.00670 1.92150 D4 -0.00762 0.00053 -0.00072 0.01593 0.01523 0.00762 D5 1.94584 0.00061 0.00088 0.01534 0.01620 1.96204 D6 -1.92820 -0.00105 -0.00030 0.00701 0.00670 -1.92150 D7 -1.92820 -0.00105 -0.00030 0.00701 0.00670 -1.92150 D8 -0.00762 0.00053 -0.00072 0.01593 0.01523 0.00762 D9 1.94584 0.00061 0.00088 0.01534 0.01620 1.96204 D10 1.92820 0.00105 0.00030 -0.00701 -0.00670 1.92150 D11 0.00762 -0.00053 0.00072 -0.01593 -0.01523 -0.00762 D12 -1.94584 -0.00061 -0.00088 -0.01534 -0.01620 -1.96204 Item Value Threshold Converged? Maximum Force 0.003081 0.000450 NO RMS Force 0.001194 0.000300 NO Maximum Displacement 0.038246 0.001800 NO RMS Displacement 0.014610 0.001200 NO Predicted change in Energy=-1.490765D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.627009 0.468569 2 17 0 0.000000 -2.596710 2.322684 3 13 0 0.000000 -1.627009 0.468569 4 17 0 1.625363 0.000000 0.459812 5 17 0 -1.625363 0.000000 0.459812 6 35 0 0.000000 -2.764704 -1.498861 7 35 0 0.000000 2.764704 -1.498861 8 17 0 0.000000 2.596710 2.322684 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.612759 0.000000 3 Al 3.254018 2.092382 0.000000 4 Cl 2.299791 3.585387 2.299791 0.000000 5 Cl 2.299791 3.585387 2.299791 3.250726 0.000000 6 Br 4.812268 3.825235 2.272692 3.757897 3.757897 7 Br 2.272692 6.583993 4.812268 3.757897 3.757897 8 Cl 2.092382 5.193421 4.612759 3.585387 3.585387 6 7 8 6 Br 0.000000 7 Br 5.529407 0.000000 8 Cl 6.583993 3.825235 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.627009 0.457183 2 17 0 0.000000 -2.596710 2.311297 3 13 0 0.000000 -1.627009 0.457183 4 17 0 1.625363 0.000000 0.448425 5 17 0 -1.625363 0.000000 0.448425 6 35 0 0.000000 -2.764704 -1.510247 7 35 0 0.000000 2.764704 -1.510247 8 17 0 0.000000 2.596710 2.311297 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5362100 0.2519799 0.1959889 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 826.6535225995 Hartrees. Warning! Br atom 6 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= 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= 4228. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.50D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ss2510\Year 3\Inorganic computational Lab\Lewis acid project\Al2Cl4Br2\No Br bridge\C2v cis\C2v opt bridge.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B2) (B1) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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=37734152. 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) = -2352.41622388 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4228. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 -0.001623889 0.000370389 2 17 0.000000000 -0.000804075 0.000191273 3 13 0.000000000 0.001623889 0.000370389 4 17 0.000193061 0.000000000 -0.000410983 5 17 -0.000193061 0.000000000 -0.000410983 6 35 0.000000000 -0.000405984 -0.000150679 7 35 0.000000000 0.000405984 -0.000150679 8 17 0.000000000 0.000804075 0.000191273 ------------------------------------------------------------------- Cartesian Forces: Max 0.001623889 RMS 0.000566498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000875237 RMS 0.000421226 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 Update second derivatives using D2CorX and points 2 3 4 DE= -1.72D-04 DEPred=-1.49D-04 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 6.03D-02 DXNew= 1.4270D+00 1.8095D-01 Trust test= 1.15D+00 RLast= 6.03D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.08574 0.09459 0.09891 0.10231 Eigenvalues --- 0.10531 0.10755 0.10949 0.12647 0.13414 Eigenvalues --- 0.13414 0.13535 0.13535 0.16461 0.17645 Eigenvalues --- 0.22267 0.22622 0.25017 RFO step: Lambda=-3.78859003D-05 EMin= 2.31128658D-03 Quartic linear search produced a step of 0.33728. Iteration 1 RMS(Cart)= 0.00539968 RMS(Int)= 0.00002548 Iteration 2 RMS(Cart)= 0.00002378 RMS(Int)= 0.00001613 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001613 ClnCor: largest displacement from symmetrization is 7.05D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34598 -0.00008 0.00433 -0.00634 -0.00201 4.34397 R2 4.34598 -0.00008 0.00433 -0.00634 -0.00201 4.34397 R3 4.29477 0.00033 0.00003 0.00281 0.00284 4.29761 R4 3.95403 0.00054 0.00455 0.00040 0.00495 3.95898 R5 3.95403 0.00054 0.00455 0.00040 0.00495 3.95898 R6 4.34598 -0.00008 0.00433 -0.00634 -0.00201 4.34397 R7 4.34598 -0.00008 0.00433 -0.00634 -0.00201 4.34397 R8 4.29477 0.00033 0.00003 0.00281 0.00284 4.29761 A1 1.56977 0.00040 0.00223 0.00191 0.00410 1.57387 A2 1.92928 -0.00011 -0.00047 -0.00064 -0.00110 1.92817 A3 1.90842 0.00055 0.00173 0.00385 0.00555 1.91397 A4 1.92928 -0.00011 -0.00047 -0.00064 -0.00110 1.92817 A5 1.90842 0.00055 0.00173 0.00385 0.00555 1.91397 A6 2.13543 -0.00088 -0.00310 -0.00589 -0.00899 2.12644 A7 1.90842 0.00055 0.00173 0.00385 0.00555 1.91397 A8 1.90842 0.00055 0.00173 0.00385 0.00555 1.91397 A9 2.13543 -0.00088 -0.00310 -0.00589 -0.00899 2.12644 A10 1.56977 0.00040 0.00223 0.00191 0.00410 1.57387 A11 1.92928 -0.00011 -0.00047 -0.00064 -0.00110 1.92817 A12 1.92928 -0.00011 -0.00047 -0.00064 -0.00110 1.92817 A13 1.57179 -0.00040 -0.00223 -0.00192 -0.00417 1.56762 A14 1.57179 -0.00040 -0.00223 -0.00192 -0.00417 1.56762 D1 -0.00762 -0.00026 -0.00514 -0.00087 -0.00602 -0.01364 D2 -1.96204 -0.00028 -0.00546 -0.00086 -0.00632 -1.96836 D3 1.92150 0.00055 -0.00226 0.00446 0.00222 1.92372 D4 0.00762 0.00026 0.00514 0.00087 0.00602 0.01364 D5 1.96204 0.00028 0.00546 0.00086 0.00632 1.96836 D6 -1.92150 -0.00055 0.00226 -0.00446 -0.00222 -1.92372 D7 -1.92150 -0.00055 0.00226 -0.00446 -0.00222 -1.92372 D8 0.00762 0.00026 0.00514 0.00087 0.00602 0.01364 D9 1.96204 0.00028 0.00546 0.00086 0.00632 1.96836 D10 1.92150 0.00055 -0.00226 0.00446 0.00222 1.92372 D11 -0.00762 -0.00026 -0.00514 -0.00087 -0.00602 -0.01364 D12 -1.96204 -0.00028 -0.00546 -0.00086 -0.00632 -1.96836 Item Value Threshold Converged? Maximum Force 0.000875 0.000450 NO RMS Force 0.000421 0.000300 NO Maximum Displacement 0.012759 0.001800 NO RMS Displacement 0.005402 0.001200 NO Predicted change in Energy=-3.038072D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622866 0.470243 2 17 0 0.000000 -2.603462 2.321582 3 13 0 0.000000 -1.622866 0.470243 4 17 0 1.627946 0.000000 0.454567 5 17 0 -1.627946 0.000000 0.454567 6 35 0 0.000000 -2.768718 -1.494187 7 35 0 0.000000 2.768718 -1.494187 8 17 0 0.000000 2.603462 2.321582 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.614034 0.000000 3 Al 3.245733 2.095000 0.000000 4 Cl 2.298727 3.593601 2.298727 0.000000 5 Cl 2.298727 3.593601 2.298727 3.255891 0.000000 6 Br 4.810925 3.819346 2.274195 3.756813 3.756813 7 Br 2.274195 6.589416 4.810925 3.756813 3.756813 8 Cl 2.095000 5.206924 4.614034 3.593601 3.593601 6 7 8 6 Br 0.000000 7 Br 5.537435 0.000000 8 Cl 6.589416 3.819346 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622866 0.457912 2 17 0 0.000000 -2.603462 2.309251 3 13 0 0.000000 -1.622866 0.457912 4 17 0 1.627946 0.000000 0.442236 5 17 0 -1.627946 0.000000 0.442236 6 35 0 0.000000 -2.768718 -1.506518 7 35 0 0.000000 2.768718 -1.506518 8 17 0 0.000000 2.603462 2.309251 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5374604 0.2512505 0.1958025 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 826.1483312580 Hartrees. Warning! Br atom 6 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= 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= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.47D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ss2510\Year 3\Inorganic computational Lab\Lewis acid project\Al2Cl4Br2\No Br bridge\C2v cis\C2v opt bridge.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B2) (B1) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=37734152. 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) = -2352.41626027 A.U. after 8 cycles NFock= 8 Conv=0.21D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 -0.000213565 0.000476634 2 17 0.000000000 -0.000033783 -0.000424565 3 13 0.000000000 0.000213565 0.000476634 4 17 -0.000135501 0.000000000 -0.000075625 5 17 0.000135501 0.000000000 -0.000075625 6 35 0.000000000 -0.000138878 0.000023556 7 35 0.000000000 0.000138878 0.000023556 8 17 0.000000000 0.000033783 -0.000424565 ------------------------------------------------------------------- Cartesian Forces: Max 0.000476634 RMS 0.000203738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000359373 RMS 0.000162157 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= -3.64D-05 DEPred=-3.04D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 2.76D-02 DXNew= 1.4270D+00 8.2922D-02 Trust test= 1.20D+00 RLast= 2.76D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00236 0.06435 0.08529 0.09458 0.09891 Eigenvalues --- 0.10151 0.10756 0.10939 0.12825 0.13503 Eigenvalues --- 0.13503 0.13587 0.13588 0.16465 0.17604 Eigenvalues --- 0.22267 0.23851 0.26493 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.50993004D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.23826 -0.23826 Iteration 1 RMS(Cart)= 0.00677676 RMS(Int)= 0.00002089 Iteration 2 RMS(Cart)= 0.00001975 RMS(Int)= 0.00000378 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000378 ClnCor: largest displacement from symmetrization is 4.21D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34397 -0.00006 -0.00048 -0.00088 -0.00136 4.34260 R2 4.34397 -0.00006 -0.00048 -0.00088 -0.00136 4.34260 R3 4.29761 0.00005 0.00068 0.00008 0.00076 4.29836 R4 3.95898 -0.00036 0.00118 -0.00201 -0.00083 3.95815 R5 3.95898 -0.00036 0.00118 -0.00201 -0.00083 3.95815 R6 4.34397 -0.00006 -0.00048 -0.00088 -0.00136 4.34260 R7 4.34397 -0.00006 -0.00048 -0.00088 -0.00136 4.34260 R8 4.29761 0.00005 0.00068 0.00008 0.00076 4.29836 A1 1.57387 -0.00007 0.00098 -0.00028 0.00069 1.57456 A2 1.92817 0.00005 -0.00026 0.00027 0.00000 1.92818 A3 1.91397 0.00021 0.00132 0.00099 0.00231 1.91627 A4 1.92817 0.00005 -0.00026 0.00027 0.00000 1.92818 A5 1.91397 0.00021 0.00132 0.00099 0.00231 1.91627 A6 2.12644 -0.00036 -0.00214 -0.00175 -0.00389 2.12255 A7 1.91397 0.00021 0.00132 0.00099 0.00231 1.91627 A8 1.91397 0.00021 0.00132 0.00099 0.00231 1.91627 A9 2.12644 -0.00036 -0.00214 -0.00175 -0.00389 2.12255 A10 1.57387 -0.00007 0.00098 -0.00028 0.00069 1.57456 A11 1.92817 0.00005 -0.00026 0.00027 0.00000 1.92818 A12 1.92817 0.00005 -0.00026 0.00027 0.00000 1.92818 A13 1.56762 0.00007 -0.00099 0.00035 -0.00064 1.56698 A14 1.56762 0.00007 -0.00099 0.00035 -0.00064 1.56698 D1 -0.01364 -0.00005 -0.00144 0.00535 0.00391 -0.00973 D2 -1.96836 -0.00009 -0.00151 0.00513 0.00362 -1.96474 D3 1.92372 0.00017 0.00053 0.00644 0.00697 1.93069 D4 0.01364 0.00005 0.00144 -0.00535 -0.00391 0.00973 D5 1.96836 0.00009 0.00151 -0.00513 -0.00362 1.96474 D6 -1.92372 -0.00017 -0.00053 -0.00644 -0.00697 -1.93069 D7 -1.92372 -0.00017 -0.00053 -0.00644 -0.00697 -1.93069 D8 0.01364 0.00005 0.00144 -0.00535 -0.00391 0.00973 D9 1.96836 0.00009 0.00151 -0.00513 -0.00362 1.96474 D10 1.92372 0.00017 0.00053 0.00644 0.00697 1.93069 D11 -0.01364 -0.00005 -0.00144 0.00535 0.00391 -0.00973 D12 -1.96836 -0.00009 -0.00151 0.00513 0.00362 -1.96474 Item Value Threshold Converged? Maximum Force 0.000359 0.000450 YES RMS Force 0.000162 0.000300 YES Maximum Displacement 0.020195 0.001800 NO RMS Displacement 0.006775 0.001200 NO Predicted change in Energy=-4.152002D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.621833 0.471626 2 17 0 0.000000 -2.614149 2.316212 3 13 0 0.000000 -1.621833 0.471626 4 17 0 1.627993 0.000000 0.460443 5 17 0 -1.627993 0.000000 0.460443 6 35 0 0.000000 -2.762852 -1.496078 7 35 0 0.000000 2.762852 -1.496078 8 17 0 0.000000 2.614149 2.316212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.620178 0.000000 3 Al 3.243667 2.094562 0.000000 4 Cl 2.298006 3.595555 2.298006 0.000000 5 Cl 2.298006 3.595555 2.298006 3.255987 0.000000 6 Br 4.805968 3.815189 2.274595 3.756553 3.756553 7 Br 2.274595 6.591335 4.805968 3.756553 3.756553 8 Cl 2.094562 5.228298 4.620178 3.595555 3.595555 6 7 8 6 Br 0.000000 7 Br 5.525705 0.000000 8 Cl 6.591335 3.815189 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.621833 0.459778 2 17 0 0.000000 -2.614149 2.304364 3 13 0 0.000000 -1.621833 0.459778 4 17 0 1.627993 0.000000 0.448595 5 17 0 -1.627993 0.000000 0.448595 6 35 0 0.000000 -2.762852 -1.507926 7 35 0 0.000000 2.762852 -1.507926 8 17 0 0.000000 2.614149 2.304364 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5376946 0.2514244 0.1959409 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 826.0298768229 Hartrees. Warning! Br atom 6 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= 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= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.47D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ss2510\Year 3\Inorganic computational Lab\Lewis acid project\Al2Cl4Br2\No Br bridge\C2v cis\C2v opt bridge.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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=37734152. 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) = -2352.41626552 A.U. after 8 cycles NFock= 8 Conv=0.95D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000117068 0.000204896 2 17 0.000000000 0.000042570 -0.000231489 3 13 0.000000000 -0.000117068 0.000204896 4 17 -0.000081691 0.000000000 -0.000003655 5 17 0.000081691 0.000000000 -0.000003655 6 35 0.000000000 -0.000050311 0.000030248 7 35 0.000000000 0.000050311 0.000030248 8 17 0.000000000 -0.000042570 -0.000231489 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231489 RMS 0.000100507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000224030 RMS 0.000088016 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= -5.25D-06 DEPred=-4.15D-06 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.93D-02 DXNew= 1.4270D+00 5.7799D-02 Trust test= 1.26D+00 RLast= 1.93D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00232 0.06076 0.08100 0.09459 0.09891 Eigenvalues --- 0.10130 0.10751 0.10939 0.12929 0.13526 Eigenvalues --- 0.13526 0.13597 0.13597 0.16480 0.17591 Eigenvalues --- 0.22267 0.22436 0.25265 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-6.25912545D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.58047 -0.69428 0.11381 Iteration 1 RMS(Cart)= 0.00258142 RMS(Int)= 0.00000333 Iteration 2 RMS(Cart)= 0.00000297 RMS(Int)= 0.00000192 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000192 ClnCor: largest displacement from symmetrization is 7.02D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34260 0.00002 -0.00056 0.00063 0.00006 4.34267 R2 4.34260 0.00002 -0.00056 0.00063 0.00006 4.34267 R3 4.29836 0.00000 0.00012 0.00007 0.00018 4.29855 R4 3.95815 -0.00022 -0.00104 -0.00018 -0.00123 3.95692 R5 3.95815 -0.00022 -0.00104 -0.00018 -0.00123 3.95692 R6 4.34260 0.00002 -0.00056 0.00063 0.00006 4.34267 R7 4.34260 0.00002 -0.00056 0.00063 0.00006 4.34267 R8 4.29836 0.00000 0.00012 0.00007 0.00018 4.29855 A1 1.57456 -0.00014 -0.00007 -0.00046 -0.00053 1.57403 A2 1.92818 0.00006 0.00013 0.00022 0.00034 1.92852 A3 1.91627 0.00008 0.00071 0.00027 0.00098 1.91725 A4 1.92818 0.00006 0.00013 0.00022 0.00034 1.92852 A5 1.91627 0.00008 0.00071 0.00027 0.00098 1.91725 A6 2.12255 -0.00013 -0.00124 -0.00048 -0.00171 2.12084 A7 1.91627 0.00008 0.00071 0.00027 0.00098 1.91725 A8 1.91627 0.00008 0.00071 0.00027 0.00098 1.91725 A9 2.12255 -0.00013 -0.00124 -0.00048 -0.00171 2.12084 A10 1.57456 -0.00014 -0.00007 -0.00046 -0.00053 1.57403 A11 1.92818 0.00006 0.00013 0.00022 0.00034 1.92852 A12 1.92818 0.00006 0.00013 0.00022 0.00034 1.92852 A13 1.56698 0.00014 0.00010 0.00045 0.00054 1.56753 A14 1.56698 0.00014 0.00010 0.00045 0.00054 1.56753 D1 -0.00973 0.00000 0.00295 -0.00153 0.00142 -0.00831 D2 -1.96474 -0.00002 0.00282 -0.00161 0.00121 -1.96353 D3 1.93069 0.00003 0.00379 -0.00139 0.00240 1.93309 D4 0.00973 0.00000 -0.00295 0.00153 -0.00142 0.00831 D5 1.96474 0.00002 -0.00282 0.00161 -0.00121 1.96353 D6 -1.93069 -0.00003 -0.00379 0.00139 -0.00240 -1.93309 D7 -1.93069 -0.00003 -0.00379 0.00139 -0.00240 -1.93309 D8 0.00973 0.00000 -0.00295 0.00153 -0.00142 0.00831 D9 1.96474 0.00002 -0.00282 0.00161 -0.00121 1.96353 D10 1.93069 0.00003 0.00379 -0.00139 0.00240 1.93309 D11 -0.00973 0.00000 0.00295 -0.00153 0.00142 -0.00831 D12 -1.96474 -0.00002 0.00282 -0.00161 0.00121 -1.96353 Item Value Threshold Converged? Maximum Force 0.000224 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.008473 0.001800 NO RMS Displacement 0.002580 0.001200 NO Predicted change in Energy=-8.302678D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622300 0.472146 2 17 0 0.000000 -2.618633 2.313828 3 13 0 0.000000 -1.622300 0.472146 4 17 0 1.627587 0.000000 0.462595 5 17 0 -1.627587 0.000000 0.462595 6 35 0 0.000000 -2.762121 -1.496364 7 35 0 0.000000 2.762121 -1.496364 8 17 0 0.000000 2.618633 2.313828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.623560 0.000000 3 Al 3.244601 2.093912 0.000000 4 Cl 2.298040 3.596295 2.298040 0.000000 5 Cl 2.298040 3.596295 2.298040 3.255173 0.000000 6 Br 4.806057 3.812893 2.274692 3.757110 3.757110 7 Br 2.274692 6.593184 4.806057 3.757110 3.757110 8 Cl 2.093912 5.237266 4.623560 3.596295 3.596295 6 7 8 6 Br 0.000000 7 Br 5.524243 0.000000 8 Cl 6.593184 3.812893 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622300 0.460386 2 17 0 0.000000 -2.618633 2.302067 3 13 0 0.000000 -1.622300 0.460386 4 17 0 1.627587 0.000000 0.450835 5 17 0 -1.627587 0.000000 0.450835 6 35 0 0.000000 -2.762121 -1.508124 7 35 0 0.000000 2.762121 -1.508124 8 17 0 0.000000 2.618633 2.302067 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5380194 0.2513003 0.1958945 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.9468009099 Hartrees. Warning! Br atom 6 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= 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= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.48D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ss2510\Year 3\Inorganic computational Lab\Lewis acid project\Al2Cl4Br2\No Br bridge\C2v cis\C2v opt bridge.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=37734152. 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) = -2352.41626665 A.U. after 6 cycles NFock= 6 Conv=0.82D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000059622 -0.000007685 2 17 0.000000000 0.000001100 -0.000020004 3 13 0.000000000 -0.000059622 -0.000007685 4 17 -0.000052539 0.000000000 0.000010279 5 17 0.000052539 0.000000000 0.000010279 6 35 0.000000000 -0.000008652 0.000017410 7 35 0.000000000 0.000008652 0.000017410 8 17 0.000000000 -0.000001100 -0.000020004 ------------------------------------------------------------------- Cartesian Forces: Max 0.000059622 RMS 0.000024595 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081968 RMS 0.000031956 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= -1.13D-06 DEPred=-8.30D-07 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 7.17D-03 DXNew= 1.4270D+00 2.1516D-02 Trust test= 1.37D+00 RLast= 7.17D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00238 0.06153 0.07991 0.09459 0.09891 Eigenvalues --- 0.10129 0.10748 0.10940 0.13032 0.13524 Eigenvalues --- 0.13524 0.13592 0.13592 0.15573 0.16605 Eigenvalues --- 0.17590 0.22267 0.25251 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-8.46155494D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.51104 -0.70046 0.20131 -0.01189 Iteration 1 RMS(Cart)= 0.00059583 RMS(Int)= 0.00000038 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000037 ClnCor: largest displacement from symmetrization is 1.77D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34267 0.00001 0.00027 -0.00019 0.00008 4.34274 R2 4.34267 0.00001 0.00027 -0.00019 0.00008 4.34274 R3 4.29855 -0.00001 -0.00002 -0.00007 -0.00009 4.29846 R4 3.95692 -0.00002 -0.00041 0.00018 -0.00023 3.95669 R5 3.95692 -0.00002 -0.00041 0.00018 -0.00023 3.95669 R6 4.34267 0.00001 0.00027 -0.00019 0.00008 4.34274 R7 4.34267 0.00001 0.00027 -0.00019 0.00008 4.34274 R8 4.29855 -0.00001 -0.00002 -0.00007 -0.00009 4.29846 A1 1.57403 -0.00008 -0.00035 -0.00019 -0.00054 1.57349 A2 1.92852 0.00003 0.00016 0.00008 0.00024 1.92877 A3 1.91725 0.00001 0.00013 0.00004 0.00017 1.91742 A4 1.92852 0.00003 0.00016 0.00008 0.00024 1.92877 A5 1.91725 0.00001 0.00013 0.00004 0.00017 1.91742 A6 2.12084 -0.00003 -0.00024 -0.00008 -0.00032 2.12051 A7 1.91725 0.00001 0.00013 0.00004 0.00017 1.91742 A8 1.91725 0.00001 0.00013 0.00004 0.00017 1.91742 A9 2.12084 -0.00003 -0.00024 -0.00008 -0.00032 2.12051 A10 1.57403 -0.00008 -0.00035 -0.00019 -0.00054 1.57349 A11 1.92852 0.00003 0.00016 0.00008 0.00024 1.92877 A12 1.92852 0.00003 0.00016 0.00008 0.00024 1.92877 A13 1.56753 0.00008 0.00035 0.00019 0.00054 1.56807 A14 1.56753 0.00008 0.00035 0.00019 0.00054 1.56807 D1 -0.00831 0.00001 -0.00009 0.00005 -0.00004 -0.00835 D2 -1.96353 0.00000 -0.00014 0.00002 -0.00012 -1.96365 D3 1.93309 -0.00001 -0.00007 0.00002 -0.00004 1.93305 D4 0.00831 -0.00001 0.00009 -0.00005 0.00004 0.00835 D5 1.96353 0.00000 0.00014 -0.00002 0.00012 1.96365 D6 -1.93309 0.00001 0.00007 -0.00002 0.00004 -1.93305 D7 -1.93309 0.00001 0.00007 -0.00002 0.00004 -1.93305 D8 0.00831 -0.00001 0.00009 -0.00005 0.00004 0.00835 D9 1.96353 0.00000 0.00014 -0.00002 0.00012 1.96365 D10 1.93309 -0.00001 -0.00007 0.00002 -0.00004 1.93305 D11 -0.00831 0.00001 -0.00009 0.00005 -0.00004 -0.00835 D12 -1.96353 0.00000 -0.00014 0.00002 -0.00012 -1.96365 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.001746 0.001800 YES RMS Displacement 0.000596 0.001200 YES Predicted change in Energy=-1.019224D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.298 -DE/DX = 0.0 ! ! R2 R(1,5) 2.298 -DE/DX = 0.0 ! ! R3 R(1,7) 2.2747 -DE/DX = 0.0 ! ! R4 R(1,8) 2.0939 -DE/DX = 0.0 ! ! R5 R(2,3) 2.0939 -DE/DX = 0.0 ! ! R6 R(3,4) 2.298 -DE/DX = 0.0 ! ! R7 R(3,5) 2.298 -DE/DX = 0.0 ! ! R8 R(3,6) 2.2747 -DE/DX = 0.0 ! ! A1 A(4,1,5) 90.1854 -DE/DX = -0.0001 ! ! A2 A(4,1,7) 110.4962 -DE/DX = 0.0 ! ! A3 A(4,1,8) 109.8502 -DE/DX = 0.0 ! ! A4 A(5,1,7) 110.4962 -DE/DX = 0.0 ! ! A5 A(5,1,8) 109.8502 -DE/DX = 0.0 ! ! A6 A(7,1,8) 121.515 -DE/DX = 0.0 ! ! A7 A(2,3,4) 109.8502 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.8502 -DE/DX = 0.0 ! ! A9 A(2,3,6) 121.515 -DE/DX = 0.0 ! ! A10 A(4,3,5) 90.1854 -DE/DX = -0.0001 ! ! A11 A(4,3,6) 110.4962 -DE/DX = 0.0 ! ! A12 A(5,3,6) 110.4962 -DE/DX = 0.0 ! ! A13 A(1,4,3) 89.8126 -DE/DX = 0.0001 ! ! A14 A(1,5,3) 89.8126 -DE/DX = 0.0001 ! ! D1 D(5,1,4,3) -0.4763 -DE/DX = 0.0 ! ! D2 D(7,1,4,3) -112.5019 -DE/DX = 0.0 ! ! D3 D(8,1,4,3) 110.7581 -DE/DX = 0.0 ! ! D4 D(4,1,5,3) 0.4763 -DE/DX = 0.0 ! ! D5 D(7,1,5,3) 112.5019 -DE/DX = 0.0 ! ! D6 D(8,1,5,3) -110.7581 -DE/DX = 0.0 ! ! D7 D(2,3,4,1) -110.7581 -DE/DX = 0.0 ! ! D8 D(5,3,4,1) 0.4763 -DE/DX = 0.0 ! ! D9 D(6,3,4,1) 112.5019 -DE/DX = 0.0 ! ! D10 D(2,3,5,1) 110.7581 -DE/DX = 0.0 ! ! D11 D(4,3,5,1) -0.4763 -DE/DX = 0.0 ! ! D12 D(6,3,5,1) -112.5019 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622300 0.472146 2 17 0 0.000000 -2.618633 2.313828 3 13 0 0.000000 -1.622300 0.472146 4 17 0 1.627587 0.000000 0.462595 5 17 0 -1.627587 0.000000 0.462595 6 35 0 0.000000 -2.762121 -1.496364 7 35 0 0.000000 2.762121 -1.496364 8 17 0 0.000000 2.618633 2.313828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.623560 0.000000 3 Al 3.244601 2.093912 0.000000 4 Cl 2.298040 3.596295 2.298040 0.000000 5 Cl 2.298040 3.596295 2.298040 3.255173 0.000000 6 Br 4.806057 3.812893 2.274692 3.757110 3.757110 7 Br 2.274692 6.593184 4.806057 3.757110 3.757110 8 Cl 2.093912 5.237266 4.623560 3.596295 3.596295 6 7 8 6 Br 0.000000 7 Br 5.524243 0.000000 8 Cl 6.593184 3.812893 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622300 0.460386 2 17 0 0.000000 -2.618633 2.302067 3 13 0 0.000000 -1.622300 0.460386 4 17 0 1.627587 0.000000 0.450835 5 17 0 -1.627587 0.000000 0.450835 6 35 0 0.000000 -2.762121 -1.508124 7 35 0 0.000000 2.762121 -1.508124 8 17 0 0.000000 2.618633 2.302067 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5380194 0.2513003 0.1958945 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (B1) (A2) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.59185-101.59183-101.53727-101.53726 -56.16349 Alpha occ. eigenvalues -- -56.16347 -9.52757 -9.52752 -9.47102 -9.47100 Alpha occ. eigenvalues -- -7.28555 -7.28553 -7.28467 -7.28466 -7.28124 Alpha occ. eigenvalues -- -7.28121 -7.23064 -7.23064 -7.22597 -7.22597 Alpha occ. eigenvalues -- -7.22576 -7.22576 -4.25132 -4.25131 -2.80531 Alpha occ. eigenvalues -- -2.80531 -2.80452 -2.80449 -2.80281 -2.80280 Alpha occ. eigenvalues -- -0.91068 -0.88779 -0.83720 -0.83565 -0.78014 Alpha occ. eigenvalues -- -0.77941 -0.51121 -0.50851 -0.46394 -0.43579 Alpha occ. eigenvalues -- -0.42582 -0.41245 -0.41199 -0.40145 -0.38668 Alpha occ. eigenvalues -- -0.37257 -0.35484 -0.35258 -0.35064 -0.34941 Alpha occ. eigenvalues -- -0.32292 -0.32276 -0.31973 -0.31904 Alpha virt. eigenvalues -- -0.06379 -0.04769 -0.03204 0.01409 0.01942 Alpha virt. eigenvalues -- 0.02806 0.03030 0.05140 0.08363 0.11542 Alpha virt. eigenvalues -- 0.13388 0.14621 0.14932 0.17127 0.18198 Alpha virt. eigenvalues -- 0.19681 0.27892 0.32833 0.32998 0.33494 Alpha virt. eigenvalues -- 0.33673 0.34866 0.37521 0.37705 0.37832 Alpha virt. eigenvalues -- 0.40927 0.43217 0.43768 0.47848 0.47932 Alpha virt. eigenvalues -- 0.50576 0.51285 0.52100 0.53700 0.54147 Alpha virt. eigenvalues -- 0.54404 0.55281 0.55285 0.58689 0.61769 Alpha virt. eigenvalues -- 0.61984 0.63115 0.64137 0.65060 0.65093 Alpha virt. eigenvalues -- 0.66712 0.69183 0.74044 0.79890 0.80704 Alpha virt. eigenvalues -- 0.81565 0.84439 0.84529 0.85542 0.85674 Alpha virt. eigenvalues -- 0.85768 0.86035 0.89705 0.95225 0.95323 Alpha virt. eigenvalues -- 0.97357 0.97540 1.05751 1.06525 1.09204 Alpha virt. eigenvalues -- 1.14467 1.25497 1.25845 19.15959 19.51589 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.290173 -0.004531 -0.043819 0.199080 0.199080 -0.002326 2 Cl -0.004531 16.823623 0.420046 -0.018417 -0.018417 -0.017268 3 Al -0.043819 0.420046 11.290173 0.199080 0.199080 0.449368 4 Cl 0.199080 -0.018417 0.199080 16.883807 -0.049986 -0.018092 5 Cl 0.199080 -0.018417 0.199080 -0.049986 16.883807 -0.018092 6 Br -0.002326 -0.017268 0.449368 -0.018092 -0.018092 6.755319 7 Br 0.449368 -0.000003 -0.002326 -0.018092 -0.018092 0.000005 8 Cl 0.420046 0.000022 -0.004531 -0.018417 -0.018417 -0.000003 7 8 1 Al 0.449368 0.420046 2 Cl -0.000003 0.000022 3 Al -0.002326 -0.004531 4 Cl -0.018092 -0.018417 5 Cl -0.018092 -0.018417 6 Br 0.000005 -0.000003 7 Br 6.755319 -0.017268 8 Cl -0.017268 16.823623 Mulliken charges: 1 1 Al 0.492929 2 Cl -0.185054 3 Al 0.492929 4 Cl -0.158963 5 Cl -0.158963 6 Br -0.148912 7 Br -0.148912 8 Cl -0.185054 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492929 2 Cl -0.185054 3 Al 0.492929 4 Cl -0.158963 5 Cl -0.158963 6 Br -0.148912 7 Br -0.148912 8 Cl -0.185054 Electronic spatial extent (au): = 2830.0522 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1683 Tot= 0.1683 Quadrupole moment (field-independent basis, Debye-Ang): XX= -102.9029 YY= -116.8674 ZZ= -114.5143 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5253 YY= -5.4392 ZZ= -3.0861 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -115.0700 XYY= 0.0000 XXY= 0.0000 XXZ= -32.7151 XZZ= 0.0000 YZZ= 0.0000 YYZ= -37.8073 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -521.4726 YYYY= -3096.9256 ZZZZ= -1427.7211 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -572.7054 XXZZ= -330.4674 YYZZ= -767.5927 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.259468009099D+02 E-N=-7.235319055787D+03 KE= 2.329923141142D+03 Symmetry A1 KE= 1.052370602608D+03 Symmetry A2 KE= 1.119187801040D+02 Symmetry B1 KE= 4.820986762043D+02 Symmetry B2 KE= 6.835350822260D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP69|FOpt|RB3LYP|Gen|Al2Br2Cl4|SS2510|19-N ov-2013|0||# opt b3lyp/gen geom=connectivity gfinput pseudo=read||Cs|| 0,1|Al,0.,1.6223003699,0.4721460068|Cl,0.,-2.6186327931,2.3138275344|A l,0.,-1.6223003699,0.4721460068|Cl,1.6275866565,0.,0.4625948036|Cl,-1. 6275866565,0.,0.4625948036|Br,0.,-2.7621213478,-1.4963643348|Br,0.,2.7 621213478,-1.4963643348|Cl,0.,2.6186327931,2.3138275344||Version=EM64W -G09RevD.01|State=1-A1|HF=-2352.4162667|RMSD=8.234e-009|RMSF=2.460e-00 5|Dipole=0.,0.,0.0662311|Quadrupole=6.3383222,-4.0438909,-2.2944313,0. ,0.,0.|PG=C02V [SGV(Al2Br2Cl2),SGV'(Cl2)]||@ ALL SCIENCE IS EITHER PHYSICS, OR STAMP COLLECTING. --ERNEST RUTHERFORD, 1871-1937. Job cpu time: 0 days 0 hours 2 minutes 2.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 19 13:03:23 2013.