Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 896. 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 17-Oct-2014 ****************************************** %chk=H:\3rd year labs inorganic\project\al2cl4br3_bridgingbr_opt.chk Default route: MaxDisk=10GB ----------------------------------------------------- # opt b3lyp/gen geom=connectivity pseudo=read gfinput ----------------------------------------------------- 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; ------------------------ al2cl4br2_bridgingbr_opt ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. -1.09123 0. Al 0. 1.09123 0. Cl 1.82932 2.38415 0. Cl 1.82932 -2.38415 0. Cl -1.82932 2.38415 0. Cl -1.82932 -2.38415 0. Br 0. 0. -1.09116 Br 0. 0. 1.09116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.2401 estimate D2E/DX2 ! ! R2 R(1,6) 2.2401 estimate D2E/DX2 ! ! R3 R(1,7) 1.5432 estimate D2E/DX2 ! ! R4 R(1,8) 1.5432 estimate D2E/DX2 ! ! R5 R(2,3) 2.2401 estimate D2E/DX2 ! ! R6 R(2,5) 2.2401 estimate D2E/DX2 ! ! R7 R(2,7) 1.5432 estimate D2E/DX2 ! ! R8 R(2,8) 1.5432 estimate D2E/DX2 ! ! A1 A(4,1,6) 109.4963 estimate D2E/DX2 ! ! A2 A(4,1,7) 114.0876 estimate D2E/DX2 ! ! A3 A(4,1,8) 114.0876 estimate D2E/DX2 ! ! A4 A(6,1,7) 114.0876 estimate D2E/DX2 ! ! A5 A(6,1,8) 114.0876 estimate D2E/DX2 ! ! A6 A(7,1,8) 89.9967 estimate D2E/DX2 ! ! A7 A(3,2,5) 109.4963 estimate D2E/DX2 ! ! A8 A(3,2,7) 114.0876 estimate D2E/DX2 ! ! A9 A(3,2,8) 114.0876 estimate D2E/DX2 ! ! A10 A(5,2,7) 114.0876 estimate D2E/DX2 ! ! A11 A(5,2,8) 114.0876 estimate D2E/DX2 ! ! A12 A(7,2,8) 89.9967 estimate D2E/DX2 ! ! A13 A(1,7,2) 90.0033 estimate D2E/DX2 ! ! A14 A(1,8,2) 90.0033 estimate D2E/DX2 ! ! D1 D(4,1,7,2) -116.5537 estimate D2E/DX2 ! ! D2 D(6,1,7,2) 116.5537 estimate D2E/DX2 ! ! D3 D(8,1,7,2) 0.0 estimate D2E/DX2 ! ! D4 D(4,1,8,2) 116.5537 estimate D2E/DX2 ! ! D5 D(6,1,8,2) -116.5537 estimate D2E/DX2 ! ! D6 D(7,1,8,2) 0.0 estimate D2E/DX2 ! ! D7 D(3,2,7,1) 116.5537 estimate D2E/DX2 ! ! D8 D(5,2,7,1) -116.5537 estimate D2E/DX2 ! ! D9 D(8,2,7,1) 0.0 estimate D2E/DX2 ! ! D10 D(3,2,8,1) -116.5537 estimate D2E/DX2 ! ! D11 D(5,2,8,1) 116.5537 estimate D2E/DX2 ! ! D12 D(7,2,8,1) 0.0 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 -1.091226 0.000000 2 13 0 0.000000 1.091226 0.000000 3 17 0 1.829321 2.384150 0.000000 4 17 0 1.829321 -2.384150 0.000000 5 17 0 -1.829321 2.384150 0.000000 6 17 0 -1.829321 -2.384150 0.000000 7 35 0 0.000000 0.000000 -1.091164 8 35 0 0.000000 0.000000 1.091164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.182451 0.000000 3 Cl 3.927423 2.240105 0.000000 4 Cl 2.240105 3.927423 4.768300 0.000000 5 Cl 3.927423 2.240105 3.658643 6.010187 0.000000 6 Cl 2.240105 3.927423 6.010187 3.658643 4.768300 7 Br 1.543182 1.543182 3.197065 3.197065 3.197065 8 Br 1.543182 1.543182 3.197065 3.197065 3.197065 6 7 8 6 Cl 0.000000 7 Br 3.197065 0.000000 8 Br 3.197065 2.182327 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.091226 0.000000 0.000000 2 13 0 1.091226 0.000000 0.000000 3 17 0 2.384150 1.829321 0.000000 4 17 0 -2.384150 1.829321 0.000000 5 17 0 2.384150 -1.829321 0.000000 6 17 0 -2.384150 -1.829321 0.000000 7 35 0 0.000000 0.000000 1.091164 8 35 0 0.000000 0.000000 -1.091164 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7703857 0.4825726 0.3807242 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 8 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 8 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 861.8264375301 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4224. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.30D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=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 (B1G) (AG) (B3U) (B2U) (B3U) (AG) (B1G) (AG) (B3U) (B2U) (B2U) (B1G) (AG) (B3U) (B3U) (AG) (B2G) (B2U) (B1U) (B1G) (B3G) (AU) (AG) (B3U) (AG) (B1U) (B2G) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2U) (B1G) (B2U) (B3U) (AG) (B2G) (B3G) (AG) (B1G) (B3U) (B1U) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (B1G) (AG) (B3U) (B1U) (B2U) (AG) (B2G) (B3U) (B2U) (B1U) (B3U) (B1G) (AG) (B3U) (AU) (B2G) (B2U) (AG) (B2G) (B3G) (B1G) (AG) (B1U) (B3U) (B2U) (B3U) (AG) (B3G) (AU) (B1G) (B2U) (B2G) (B3G) (B1U) (B3U) (B1G) (AG) (B3U) (B2U) (B3U) (AG) (B2U) (B1G) (B2G) (B1U) (AU) (B2U) (B3G) (AG) (B1G) (B3U) (B2U) (B1G) (AU) (B1U) (B2G) (AG) (B3G) (B3U) (B3U) (AG) (B2G) (B2U) (B1U) (B1G) (B3U) (AG) (B1U) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=33987120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2350.38166483 A.U. after 13 cycles NFock= 13 Conv=0.26D-08 -V/T= 2.0062 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B1G) (AG) (B3U) (B2U) (B3U) (AG) (B1G) (AG) (B3U) (B2U) (B2U) (B1G) (B3U) (AG) (B3U) (AG) (B2U) (B1G) (B2G) (B1U) (B3G) (AU) (AG) (B3U) (AG) (B1U) (B2G) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2U) (B1G) (B3U) (B2U) (AG) (B2G) (B3G) (AG) (B1U) (B1G) (B3U) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B3G) (B1G) (B2U) Virtual (AG) (B1G) (AG) (B1U) (B3U) (B2U) (AG) (B2G) (B3U) (B2U) (B1U) (B3U) (B1G) (AG) (B3U) (AU) (B2G) (B2U) (AG) (B2G) (B3G) (B1G) (AG) (B1U) (B3U) (B2U) (B3U) (AG) (B3G) (AU) (B1G) (B2U) (B3G) (B2G) (B1U) (B3U) (B1G) (AG) (B3U) (B2U) (B3U) (B2U) (AG) (B1G) (B2G) (B1U) (AU) (B2U) (B3G) (AG) (B1G) (B3U) (B2U) (B1G) (AU) (B1U) (B2G) (AG) (B3G) (B3U) (B3U) (AG) (B2G) (B1U) (B2U) (B1G) (B3U) (AG) (B1U) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.52211-101.52210-101.52210-101.52209 -56.17577 Alpha occ. eigenvalues -- -56.17570 -9.45426 -9.45422 -9.45421 -9.45420 Alpha occ. eigenvalues -- -7.21386 -7.21386 -7.21384 -7.21384 -7.20935 Alpha occ. eigenvalues -- -7.20934 -7.20934 -7.20933 -7.20928 -7.20928 Alpha occ. eigenvalues -- -7.20926 -7.20926 -4.36357 -4.36203 -2.92396 Alpha occ. eigenvalues -- -2.91950 -2.91779 -2.91480 -2.88820 -2.88742 Alpha occ. eigenvalues -- -1.20075 -0.97030 -0.82438 -0.81638 -0.81300 Alpha occ. eigenvalues -- -0.80957 -0.65324 -0.64778 -0.64067 -0.58112 Alpha occ. eigenvalues -- -0.48976 -0.42549 -0.39944 -0.39306 -0.39027 Alpha occ. eigenvalues -- -0.36483 -0.34940 -0.34274 -0.33859 -0.33432 Alpha occ. eigenvalues -- -0.33232 -0.32409 -0.32165 -0.32080 Alpha virt. eigenvalues -- -0.05321 -0.00294 0.00989 0.01673 0.02198 Alpha virt. eigenvalues -- 0.03441 0.05182 0.05489 0.08802 0.08851 Alpha virt. eigenvalues -- 0.11934 0.13935 0.14079 0.19227 0.20065 Alpha virt. eigenvalues -- 0.20242 0.25119 0.27397 0.29774 0.30235 Alpha virt. eigenvalues -- 0.30524 0.35636 0.35708 0.35779 0.39149 Alpha virt. eigenvalues -- 0.41960 0.43014 0.43490 0.44373 0.46761 Alpha virt. eigenvalues -- 0.51819 0.52034 0.53744 0.54499 0.55865 Alpha virt. eigenvalues -- 0.57749 0.58763 0.60219 0.61119 0.65454 Alpha virt. eigenvalues -- 0.67137 0.69303 0.70416 0.71299 0.85291 Alpha virt. eigenvalues -- 0.86447 0.86714 0.86929 0.87033 0.87248 Alpha virt. eigenvalues -- 0.87450 0.88125 0.89716 0.89811 0.90133 Alpha virt. eigenvalues -- 0.91636 0.92158 0.95068 0.95724 0.97839 Alpha virt. eigenvalues -- 0.99948 1.05483 1.13795 1.15968 1.18287 Alpha virt. eigenvalues -- 1.21093 1.28568 1.29872 19.92474 20.66957 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 13.644082 -0.978004 -0.011234 0.376951 -0.011234 0.376951 2 Al -0.978004 13.644082 0.376951 -0.011234 0.376951 -0.011234 3 Cl -0.011234 0.376951 16.967826 0.000003 -0.020807 -0.000080 4 Cl 0.376951 -0.011234 0.000003 16.967826 -0.000080 -0.020807 5 Cl -0.011234 0.376951 -0.020807 -0.000080 16.967826 0.000003 6 Cl 0.376951 -0.011234 -0.000080 -0.020807 0.000003 16.967826 7 Br 0.357585 0.357585 -0.031343 -0.031343 -0.031343 -0.031343 8 Br 0.357585 0.357585 -0.031343 -0.031343 -0.031343 -0.031343 7 8 1 Al 0.357585 0.357585 2 Al 0.357585 0.357585 3 Cl -0.031343 -0.031343 4 Cl -0.031343 -0.031343 5 Cl -0.031343 -0.031343 6 Cl -0.031343 -0.031343 7 Br 5.287185 -0.489611 8 Br -0.489611 5.287185 Mulliken charges: 1 1 Al -1.112681 2 Al -1.112681 3 Cl -0.249973 4 Cl -0.249973 5 Cl -0.249973 6 Cl -0.249973 7 Br 1.612627 8 Br 1.612627 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al -1.112681 2 Al -1.112681 3 Cl -0.249973 4 Cl -0.249973 5 Cl -0.249973 6 Cl -0.249973 7 Br 1.612627 8 Br 1.612627 Electronic spatial extent (au): = 2612.8966 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -125.5011 YY= -115.8098 ZZ= -94.8007 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.4639 YY= -3.7726 ZZ= 17.2365 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2219.4262 YYYY= -1200.2209 ZZZZ= -305.7330 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -597.0893 XXZZ= -397.3744 YYZZ= -249.7679 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.618264375301D+02 E-N=-7.306446230699D+03 KE= 2.335969409925D+03 Symmetry AG KE= 6.180378714273D+02 Symmetry B1G KE= 4.345507546073D+02 Symmetry B2G KE= 6.785681589543D+01 Symmetry B3G KE= 4.730654758331D+01 Symmetry AU KE= 4.553547599197D+01 Symmetry B1U KE= 6.897505006943D+01 Symmetry B2U KE= 4.365957567048D+02 Symmetry B3U KE= 6.171111376455D+02 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4224. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 -1.409425603 0.000000000 2 13 0.000000000 1.409425603 0.000000000 3 17 -0.020321115 -0.014995238 0.000000000 4 17 -0.020321115 0.014995238 0.000000000 5 17 0.020321115 -0.014995238 0.000000000 6 17 0.020321115 0.014995238 0.000000000 7 35 0.000000000 0.000000000 -1.666881620 8 35 0.000000000 0.000000000 1.666881620 ------------------------------------------------------------------- Cartesian Forces: Max 1.666881620 RMS 0.630228165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.077032726 RMS 0.372476462 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 --- 0.11575 0.16371 0.17083 0.17083 0.17083 Eigenvalues --- 0.17083 0.19032 0.19032 0.19032 0.19032 Eigenvalues --- 0.19631 0.19967 0.20423 0.25000 1.06547 Eigenvalues --- 1.12450 1.33019 1.33019 RFO step: Lambda=-1.61630567D+00 EMin= 1.15746894D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.402 Iteration 1 RMS(Cart)= 0.04438546 RMS(Int)= 0.00049897 Iteration 2 RMS(Cart)= 0.00071657 RMS(Int)= 0.00002064 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00002064 ClnCor: largest displacement from symmetrization is 1.04D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23318 -0.02525 0.00000 -0.00569 -0.00569 4.22750 R2 4.23318 -0.02525 0.00000 -0.00569 -0.00569 4.22750 R3 2.91619 1.07703 0.00000 0.14713 0.14713 3.06332 R4 2.91619 1.07703 0.00000 0.14713 0.14713 3.06332 R5 4.23318 -0.02525 0.00000 -0.00569 -0.00569 4.22750 R6 4.23318 -0.02525 0.00000 -0.00569 -0.00569 4.22750 R7 2.91619 1.07703 0.00000 0.14713 0.14713 3.06332 R8 2.91619 1.07703 0.00000 0.14713 0.14713 3.06332 A1 1.91107 0.00438 0.00000 0.00065 0.00059 1.91166 A2 1.99120 -0.02949 0.00000 -0.00629 -0.00631 1.98490 A3 1.99120 -0.02949 0.00000 -0.00629 -0.00631 1.98490 A4 1.99120 -0.02949 0.00000 -0.00629 -0.00631 1.98490 A5 1.99120 -0.02949 0.00000 -0.00629 -0.00631 1.98490 A6 1.57074 0.12573 0.00000 0.02724 0.02724 1.59798 A7 1.91107 0.00438 0.00000 0.00065 0.00059 1.91166 A8 1.99120 -0.02949 0.00000 -0.00629 -0.00631 1.98490 A9 1.99120 -0.02949 0.00000 -0.00629 -0.00631 1.98490 A10 1.99120 -0.02949 0.00000 -0.00629 -0.00631 1.98490 A11 1.99120 -0.02949 0.00000 -0.00629 -0.00631 1.98490 A12 1.57074 0.12573 0.00000 0.02724 0.02724 1.59798 A13 1.57085 -0.12573 0.00000 -0.02724 -0.02724 1.54361 A14 1.57085 -0.12573 0.00000 -0.02724 -0.02724 1.54361 D1 -2.03425 -0.02328 0.00000 -0.00517 -0.00514 -2.03939 D2 2.03425 0.02328 0.00000 0.00517 0.00514 2.03939 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 2.03425 0.02328 0.00000 0.00517 0.00514 2.03939 D5 -2.03425 -0.02328 0.00000 -0.00517 -0.00514 -2.03939 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 2.03425 0.02328 0.00000 0.00517 0.00514 2.03939 D8 -2.03425 -0.02328 0.00000 -0.00517 -0.00514 -2.03939 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -2.03425 -0.02328 0.00000 -0.00517 -0.00514 -2.03939 D11 2.03425 0.02328 0.00000 0.00517 0.00514 2.03939 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 1.077033 0.000450 NO RMS Force 0.372476 0.000300 NO Maximum Displacement 0.133333 0.001800 NO RMS Displacement 0.044154 0.001200 NO Predicted change in Energy=-5.925408D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 -1.130562 0.000000 2 13 0 0.000000 1.130562 0.000000 3 17 0 1.827245 2.421210 0.000000 4 17 0 1.827245 -2.421210 0.000000 5 17 0 -1.827245 2.421210 0.000000 6 17 0 -1.827245 -2.421210 0.000000 7 35 0 0.000000 0.000000 -1.161720 8 35 0 0.000000 0.000000 1.161720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.261123 0.000000 3 Cl 3.994234 2.237096 0.000000 4 Cl 2.237096 3.994234 4.842420 0.000000 5 Cl 3.994234 2.237096 3.654489 6.066657 0.000000 6 Cl 2.237096 3.994234 6.066657 3.654489 4.842420 7 Br 1.621038 1.621038 3.248180 3.248180 3.248180 8 Br 1.621038 1.621038 3.248180 3.248180 3.248180 6 7 8 6 Cl 0.000000 7 Br 3.248180 0.000000 8 Br 3.248180 2.323441 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.130562 0.000000 0.000000 2 13 0 1.130562 0.000000 0.000000 3 17 0 2.421210 1.827245 0.000000 4 17 0 -2.421210 1.827245 0.000000 5 17 0 2.421210 -1.827245 0.000000 6 17 0 -2.421210 -1.827245 0.000000 7 35 0 0.000000 0.000000 1.161720 8 35 0 0.000000 0.000000 -1.161720 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7431665 0.4586120 0.3727041 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 848.1325588361 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4207. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.46D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 Initial guess from the checkpoint file: "H:\3rd year labs inorganic\project\al2cl4br3_bridgingbr_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B1G) (AG) (B3U) (B2U) (B3U) (AG) (B1G) (AG) (B3U) (B2U) (B2U) (B1G) (B3U) (AG) (B3U) (AG) (B2U) (B1G) (B2G) (B1U) (B3G) (AU) (AG) (B3U) (AG) (B1U) (B2G) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2U) (B1G) (B3U) (B2U) (AG) (B2G) (B3G) (AG) (B1U) (B1G) (B3U) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B3G) (B1G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=33987120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2350.94453392 A.U. after 14 cycles NFock= 14 Conv=0.20D-08 -V/T= 2.0070 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4207. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 -1.058097233 0.000000000 2 13 0.000000000 1.058097233 0.000000000 3 17 -0.020019853 -0.014983907 0.000000000 4 17 -0.020019853 0.014983907 0.000000000 5 17 0.020019853 -0.014983907 0.000000000 6 17 0.020019853 0.014983907 0.000000000 7 35 0.000000000 0.000000000 -1.237743079 8 35 0.000000000 0.000000000 1.237743079 ------------------------------------------------------------------- Cartesian Forces: Max 1.237743079 RMS 0.470179780 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.802040173 RMS 0.276928183 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -5.63D-01 DEPred=-5.93D-01 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0106D-01 Trust test= 9.50D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05801925 RMS(Int)= 0.03200547 Iteration 2 RMS(Cart)= 0.03052792 RMS(Int)= 0.00012757 Iteration 3 RMS(Cart)= 0.00005529 RMS(Int)= 0.00012270 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012270 ClnCor: largest displacement from symmetrization is 2.45D-15 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22750 -0.02500 -0.01137 0.00000 -0.01137 4.21612 R2 4.22750 -0.02500 -0.01137 0.00000 -0.01137 4.21612 R3 3.06332 0.80204 0.29425 0.00000 0.29425 3.35757 R4 3.06332 0.80204 0.29425 0.00000 0.29425 3.35757 R5 4.22750 -0.02500 -0.01137 0.00000 -0.01137 4.21612 R6 4.22750 -0.02500 -0.01137 0.00000 -0.01137 4.21612 R7 3.06332 0.80204 0.29425 0.00000 0.29425 3.35757 R8 3.06332 0.80204 0.29425 0.00000 0.29425 3.35757 A1 1.91166 0.00348 0.00118 0.00000 0.00082 1.91248 A2 1.98490 -0.01965 -0.01261 0.00000 -0.01268 1.97222 A3 1.98490 -0.01965 -0.01261 0.00000 -0.01268 1.97222 A4 1.98490 -0.01965 -0.01261 0.00000 -0.01268 1.97222 A5 1.98490 -0.01965 -0.01261 0.00000 -0.01268 1.97222 A6 1.59798 0.08221 0.05448 0.00000 0.05451 1.65249 A7 1.91166 0.00348 0.00118 0.00000 0.00082 1.91248 A8 1.98490 -0.01965 -0.01261 0.00000 -0.01268 1.97222 A9 1.98490 -0.01965 -0.01261 0.00000 -0.01268 1.97222 A10 1.98490 -0.01965 -0.01261 0.00000 -0.01268 1.97222 A11 1.98490 -0.01965 -0.01261 0.00000 -0.01268 1.97222 A12 1.59798 0.08221 0.05448 0.00000 0.05451 1.65249 A13 1.54361 -0.08221 -0.05448 0.00000 -0.05451 1.48910 A14 1.54361 -0.08221 -0.05448 0.00000 -0.05451 1.48910 D1 -2.03939 -0.01463 -0.01029 0.00000 -0.01013 -2.04952 D2 2.03939 0.01463 0.01029 0.00000 0.01013 2.04952 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 2.03939 0.01463 0.01029 0.00000 0.01013 2.04952 D5 -2.03939 -0.01463 -0.01029 0.00000 -0.01013 -2.04952 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 2.03939 0.01463 0.01029 0.00000 0.01013 2.04952 D8 -2.03939 -0.01463 -0.01029 0.00000 -0.01013 -2.04952 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -2.03939 -0.01463 -0.01029 0.00000 -0.01013 -2.04952 D11 2.03939 0.01463 0.01029 0.00000 0.01013 2.04952 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.802040 0.000450 NO RMS Force 0.276928 0.000300 NO Maximum Displacement 0.273795 0.001800 NO RMS Displacement 0.086970 0.001200 NO Predicted change in Energy=-6.313836D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 -1.204000 0.000000 2 13 0 0.000000 1.204000 0.000000 3 17 0 1.822854 2.490432 0.000000 4 17 0 1.822854 -2.490432 0.000000 5 17 0 -1.822854 2.490432 0.000000 6 17 0 -1.822854 -2.490432 0.000000 7 35 0 0.000000 0.000000 -1.306606 8 35 0 0.000000 0.000000 1.306606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.408000 0.000000 3 Cl 4.119663 2.231077 0.000000 4 Cl 2.231077 4.119663 4.980864 0.000000 5 Cl 4.119663 2.231077 3.645709 6.172536 0.000000 6 Cl 2.231077 4.119663 6.172536 3.645709 4.980864 7 Br 1.776749 1.776749 3.351458 3.351458 3.351458 8 Br 1.776749 1.776749 3.351458 3.351458 3.351458 6 7 8 6 Cl 0.000000 7 Br 3.351458 0.000000 8 Br 3.351458 2.613213 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.204000 0.000000 0.000000 2 13 0 1.204000 0.000000 0.000000 3 17 0 2.490432 1.822854 0.000000 4 17 0 -2.490432 1.822854 0.000000 5 17 0 2.490432 -1.822854 0.000000 6 17 0 -2.490432 -1.822854 0.000000 7 35 0 0.000000 0.000000 1.306606 8 35 0 0.000000 0.000000 -1.306606 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6883025 0.4158710 0.3582861 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.8690021979 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 691 LenP2D= 4165. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.82D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 Initial guess from the checkpoint file: "H:\3rd year labs inorganic\project\al2cl4br3_bridgingbr_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B1G) (AG) (B3U) (B2U) (B3U) (AG) (B1G) (AG) (B3U) (B2U) (B2U) (B1G) (AG) (B3U) (B2G) (B1U) (B3U) (AG) (B3G) (B2U) (AU) (B1G) (AG) (B3U) (AG) (B1U) (B2G) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2U) (B1G) (B3U) (AG) (B2U) (B2G) (B3G) (AG) (B1U) (B3U) (B1G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B3G) (B1G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=33987120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2351.66951381 A.U. after 13 cycles NFock= 13 Conv=0.78D-08 -V/T= 2.0081 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 691 LenP2D= 4165. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 -0.597093992 0.000000000 2 13 0.000000000 0.597093992 0.000000000 3 17 -0.019635159 -0.015512384 0.000000000 4 17 -0.019635159 0.015512384 0.000000000 5 17 0.019635159 -0.015512384 0.000000000 6 17 0.019635159 0.015512384 0.000000000 7 35 0.000000000 0.000000000 -0.672563052 8 35 0.000000000 0.000000000 0.672563052 ------------------------------------------------------------------- Cartesian Forces: Max 0.672563052 RMS 0.259826006 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.439094859 RMS 0.151219877 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.200 exceeds DXMaxT= 0.505 scaled by 0.841 Quartic linear search produced a step of 1.68172. Iteration 1 RMS(Cart)= 0.06132699 RMS(Int)= 0.10021144 Iteration 2 RMS(Cart)= 0.06427279 RMS(Int)= 0.03158960 Iteration 3 RMS(Cart)= 0.03010155 RMS(Int)= 0.00036242 Iteration 4 RMS(Cart)= 0.00000475 RMS(Int)= 0.00036242 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036242 ClnCor: largest displacement from symmetrization is 5.41D-15 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.21612 -0.02499 -0.01913 0.00000 -0.01913 4.19700 R2 4.21612 -0.02499 -0.01913 0.00000 -0.01913 4.19700 R3 3.35757 0.43909 0.49485 0.00000 0.49485 3.85242 R4 3.35757 0.43909 0.49485 0.00000 0.49485 3.85242 R5 4.21612 -0.02499 -0.01913 0.00000 -0.01913 4.19700 R6 4.21612 -0.02499 -0.01913 0.00000 -0.01913 4.19700 R7 3.35757 0.43909 0.49485 0.00000 0.49485 3.85242 R8 3.35757 0.43909 0.49485 0.00000 0.49485 3.85242 A1 1.91248 0.00336 0.00137 0.00000 0.00030 1.91277 A2 1.97222 -0.00751 -0.02133 0.00000 -0.02155 1.95066 A3 1.97222 -0.00751 -0.02133 0.00000 -0.02155 1.95066 A4 1.97222 -0.00751 -0.02133 0.00000 -0.02155 1.95066 A5 1.97222 -0.00751 -0.02133 0.00000 -0.02155 1.95066 A6 1.65249 0.02822 0.09167 0.00000 0.09172 1.74421 A7 1.91248 0.00336 0.00137 0.00000 0.00030 1.91277 A8 1.97222 -0.00751 -0.02133 0.00000 -0.02155 1.95066 A9 1.97222 -0.00751 -0.02133 0.00000 -0.02155 1.95066 A10 1.97222 -0.00751 -0.02133 0.00000 -0.02155 1.95066 A11 1.97222 -0.00751 -0.02133 0.00000 -0.02155 1.95066 A12 1.65249 0.02822 0.09167 0.00000 0.09172 1.74421 A13 1.48910 -0.02822 -0.09167 0.00000 -0.09172 1.39738 A14 1.48910 -0.02822 -0.09167 0.00000 -0.09172 1.39738 D1 -2.04952 -0.00386 -0.01703 0.00000 -0.01656 -2.06608 D2 2.04952 0.00386 0.01703 0.00000 0.01656 2.06608 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 2.04952 0.00386 0.01703 0.00000 0.01656 2.06608 D5 -2.04952 -0.00386 -0.01703 0.00000 -0.01656 -2.06608 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 2.04952 0.00386 0.01703 0.00000 0.01656 2.06608 D8 -2.04952 -0.00386 -0.01703 0.00000 -0.01656 -2.06608 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -2.04952 -0.00386 -0.01703 0.00000 -0.01656 -2.06608 D11 2.04952 0.00386 0.01703 0.00000 0.01656 2.06608 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.439095 0.000450 NO RMS Force 0.151220 0.000300 NO Maximum Displacement 0.480612 0.001800 NO RMS Displacement 0.142587 0.001200 NO Predicted change in Energy=-2.595205D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 -1.311264 0.000000 2 13 0 0.000000 1.311264 0.000000 3 17 0 1.814774 2.591592 0.000000 4 17 0 1.814774 -2.591592 0.000000 5 17 0 -1.814774 2.591592 0.000000 6 17 0 -1.814774 -2.591592 0.000000 7 35 0 0.000000 0.000000 -1.560935 8 35 0 0.000000 0.000000 1.560935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.622529 0.000000 3 Cl 4.304148 2.220956 0.000000 4 Cl 2.220956 4.304148 5.183184 0.000000 5 Cl 4.304148 2.220956 3.629548 6.327639 0.000000 6 Cl 2.220956 4.304148 6.327639 3.629548 5.183184 7 Br 2.038610 2.038610 3.527927 3.527927 3.527927 8 Br 2.038610 2.038610 3.527927 3.527927 3.527927 6 7 8 6 Cl 0.000000 7 Br 3.527927 0.000000 8 Br 3.527927 3.121870 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.311264 0.000000 0.000000 2 13 0 1.311264 0.000000 0.000000 3 17 0 2.591592 1.814774 0.000000 4 17 0 -2.591592 1.814774 0.000000 5 17 0 2.591592 -1.814774 0.000000 6 17 0 -2.591592 -1.814774 0.000000 7 35 0 0.000000 0.000000 1.560935 8 35 0 0.000000 0.000000 -1.560935 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5979132 0.3567023 0.3385209 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.6201456869 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 687 LenP2D= 4123. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 2.59D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 Initial guess from the checkpoint file: "H:\3rd year labs inorganic\project\al2cl4br3_bridgingbr_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B1G) (AG) (B3U) (B2U) (B3U) (AG) (B1G) (AG) (B3U) (B2U) (B2U) (B1G) (AG) (B3U) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (AG) (B2G) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2U) (B1G) (B3U) (AG) (B2G) (B2U) (B3G) (B1U) (AG) (B3U) (B1G) (B2U) (AG) (B1U) (B3U) (B2G) (AU) (B3G) (B1G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=33987120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.20678856 A.U. after 13 cycles NFock= 13 Conv=0.27D-08 -V/T= 2.0092 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 687 LenP2D= 4123. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 -0.232705156 0.000000000 2 13 0.000000000 0.232705156 0.000000000 3 17 -0.019214829 -0.017344619 0.000000000 4 17 -0.019214829 0.017344619 0.000000000 5 17 0.019214829 -0.017344619 0.000000000 6 17 0.019214829 0.017344619 0.000000000 7 35 0.000000000 0.000000000 -0.213271924 8 35 0.000000000 0.000000000 0.213271924 ------------------------------------------------------------------- Cartesian Forces: Max 0.232705156 RMS 0.091731808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.145333024 RMS 0.050855904 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.018 exceeds DXMaxT= 0.505 scaled by 0.500 Quartic linear search produced a step of 0.99994. Iteration 1 RMS(Cart)= 0.06482777 RMS(Int)= 0.10025795 Iteration 2 RMS(Cart)= 0.06251418 RMS(Int)= 0.03164021 Iteration 3 RMS(Cart)= 0.02940442 RMS(Int)= 0.00044484 Iteration 4 RMS(Cart)= 0.00000399 RMS(Int)= 0.00044483 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044483 ClnCor: largest displacement from symmetrization is 6.82D-14 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.19700 -0.02570 -0.01913 0.00000 -0.01913 4.17787 R2 4.19700 -0.02570 -0.01913 0.00000 -0.01913 4.17787 R3 3.85242 0.14533 0.49482 0.00000 0.49482 4.34723 R4 3.85242 0.14533 0.49482 0.00000 0.49482 4.34723 R5 4.19700 -0.02570 -0.01913 0.00000 -0.01913 4.17787 R6 4.19700 -0.02570 -0.01913 0.00000 -0.01913 4.17787 R7 3.85242 0.14533 0.49482 0.00000 0.49482 4.34723 R8 3.85242 0.14533 0.49482 0.00000 0.49482 4.34723 A1 1.91277 0.00592 0.00030 0.00000 -0.00103 1.91174 A2 1.95066 0.00111 -0.02155 0.00000 -0.02185 1.92882 A3 1.95066 0.00111 -0.02155 0.00000 -0.02185 1.92882 A4 1.95066 0.00111 -0.02155 0.00000 -0.02185 1.92882 A5 1.95066 0.00111 -0.02155 0.00000 -0.02185 1.92882 A6 1.74421 -0.01173 0.09172 0.00000 0.09176 1.83597 A7 1.91277 0.00592 0.00030 0.00000 -0.00103 1.91174 A8 1.95066 0.00111 -0.02155 0.00000 -0.02185 1.92882 A9 1.95066 0.00111 -0.02155 0.00000 -0.02185 1.92882 A10 1.95066 0.00111 -0.02155 0.00000 -0.02185 1.92882 A11 1.95066 0.00111 -0.02155 0.00000 -0.02185 1.92882 A12 1.74421 -0.01173 0.09172 0.00000 0.09176 1.83597 A13 1.39738 0.01173 -0.09172 0.00000 -0.09176 1.30562 A14 1.39738 0.01173 -0.09172 0.00000 -0.09176 1.30562 D1 -2.06608 0.00469 -0.01656 0.00000 -0.01600 -2.08208 D2 2.06608 -0.00469 0.01656 0.00000 0.01600 2.08208 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 2.06608 -0.00469 0.01656 0.00000 0.01600 2.08208 D5 -2.06608 0.00469 -0.01656 0.00000 -0.01600 -2.08208 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 2.06608 -0.00469 0.01656 0.00000 0.01600 2.08208 D8 -2.06608 0.00469 -0.01656 0.00000 -0.01600 -2.08208 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -2.06608 0.00469 -0.01656 0.00000 -0.01600 -2.08208 D11 2.06608 -0.00469 0.01656 0.00000 0.01600 2.08208 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.145333 0.000450 NO RMS Force 0.050856 0.000300 NO Maximum Displacement 0.503613 0.001800 NO RMS Displacement 0.138846 0.001200 NO Predicted change in Energy=-1.479894D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 -1.397348 0.000000 2 13 0 0.000000 1.397348 0.000000 3 17 0 1.805846 2.672773 0.000000 4 17 0 1.805846 -2.672773 0.000000 5 17 0 -1.805846 2.672773 0.000000 6 17 0 -1.805846 -2.672773 0.000000 7 35 0 0.000000 0.000000 -1.827436 8 35 0 0.000000 0.000000 1.827436 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.794697 0.000000 3 Cl 4.452748 2.210835 0.000000 4 Cl 2.210835 4.452748 5.345546 0.000000 5 Cl 4.452748 2.210835 3.611693 6.451294 0.000000 6 Cl 2.210835 4.452748 6.451294 3.611693 5.345546 7 Br 2.300457 2.300457 3.707333 3.707333 3.707333 8 Br 2.300457 2.300457 3.707333 3.707333 3.707333 6 7 8 6 Cl 0.000000 7 Br 3.707333 0.000000 8 Br 3.707333 3.654871 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2'(Br.Br),SG'(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Omega: Change in point group or standard orientation. Old FWG=D02H [C2(Al1.Al1),C2"(Br1.Br1),SG"(Cl4)] New FWG=D02H [C2(Al1.Al1),C2'(Br1.Br1),SG'(Cl4)] Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.397348 0.000000 0.000000 2 13 0 1.397348 0.000000 0.000000 3 17 0 2.672773 0.000000 -1.805846 4 17 0 -2.672773 0.000000 -1.805846 5 17 0 2.672773 0.000000 1.805846 6 17 0 -2.672773 0.000000 1.805846 7 35 0 0.000000 1.827436 0.000000 8 35 0 0.000000 -1.827436 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5139915 0.3238068 0.3097261 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 11 symmetry adapted cartesian basis functions of B1G symmetry. There are 18 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 20 symmetry adapted cartesian basis functions of B1U symmetry. There are 13 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 11 symmetry adapted basis functions of B1G symmetry. There are 17 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 19 symmetry adapted basis functions of B1U symmetry. There are 13 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 764.6779391802 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 687 LenP2D= 4066. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 3.69D-03 NBF= 26 11 17 8 6 19 13 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 11 17 8 6 19 13 24 Initial guess from the checkpoint file: "H:\3rd year labs inorganic\project\al2cl4br3_bridgingbr_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707107 0.707107 0.000000 0.000000 Ang= 90.00 deg. Initial guess orbital symmetries: Occupied (B2G) (B3U) (AG) (B1U) (B3U) (AG) (B2G) (B3U) (AG) (B1U) (B1U) (B2G) (AG) (B3U) (B1G) (B2U) (B3G) (AU) (B3U) (B1U) (AG) (B2G) (AG) (B3U) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (AG) (B2U) (B3U) (AG) (B1U) (B2G) (AG) (B3U) (B1G) (B1U) (B2U) (B3G) (AG) (B3U) (B2G) (B1U) (AG) (B2U) (B3U) (B1G) (AU) (B3G) (B2G) (B1U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=33987120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.35774483 A.U. after 13 cycles NFock= 13 Conv=0.43D-08 -V/T= 2.0097 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 687 LenP2D= 4066. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 -0.099174100 0.000000000 2 13 0.000000000 0.099174100 0.000000000 3 17 -0.018691202 -0.019379913 0.000000000 4 17 -0.018691202 0.019379913 0.000000000 5 17 0.018691202 -0.019379913 0.000000000 6 17 0.018691202 0.019379913 0.000000000 7 35 0.000000000 0.000000000 -0.034068488 8 35 0.000000000 0.000000000 0.034068488 ------------------------------------------------------------------- Cartesian Forces: Max 0.099174100 RMS 0.032205134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031880131 RMS 0.017364738 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.669 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 0.66329. Iteration 1 RMS(Cart)= 0.05815472 RMS(Int)= 0.04364640 Iteration 2 RMS(Cart)= 0.03898601 RMS(Int)= 0.00024265 Iteration 3 RMS(Cart)= 0.00006896 RMS(Int)= 0.00024083 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00024083 ClnCor: largest displacement from symmetrization is 3.25D-15 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17787 -0.02645 -0.01269 0.00000 -0.01269 4.16519 R2 4.17787 -0.02645 -0.01269 0.00000 -0.01269 4.16519 R3 4.34723 0.03188 0.32821 0.00000 0.32821 4.67544 R4 4.34723 0.03188 0.32821 0.00000 0.32821 4.67544 R5 4.17787 -0.02645 -0.01269 0.00000 -0.01269 4.16519 R6 4.17787 -0.02645 -0.01269 0.00000 -0.01269 4.16519 R7 4.34723 0.03188 0.32821 0.00000 0.32821 4.67544 R8 4.34723 0.03188 0.32821 0.00000 0.32821 4.67544 A1 1.91174 0.00960 -0.00068 0.00000 -0.00140 1.91034 A2 1.92882 0.00361 -0.01449 0.00000 -0.01467 1.91415 A3 1.92882 0.00361 -0.01449 0.00000 -0.01467 1.91415 A4 1.92882 0.00361 -0.01449 0.00000 -0.01467 1.91415 A5 1.92882 0.00361 -0.01449 0.00000 -0.01467 1.91415 A6 1.83597 -0.02514 0.06086 0.00000 0.06087 1.89684 A7 1.91174 0.00960 -0.00068 0.00000 -0.00140 1.91034 A8 1.92882 0.00361 -0.01449 0.00000 -0.01467 1.91415 A9 1.92882 0.00361 -0.01449 0.00000 -0.01467 1.91415 A10 1.92882 0.00361 -0.01449 0.00000 -0.01467 1.91415 A11 1.92882 0.00361 -0.01449 0.00000 -0.01467 1.91415 A12 1.83597 -0.02514 0.06086 0.00000 0.06087 1.89684 A13 1.30562 0.02514 -0.06086 0.00000 -0.06087 1.24476 A14 1.30562 0.02514 -0.06086 0.00000 -0.06087 1.24476 D1 -2.08208 0.00845 -0.01062 0.00000 -0.01032 -2.09240 D2 2.08208 -0.00845 0.01062 0.00000 0.01032 2.09240 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 2.08208 -0.00845 0.01062 0.00000 0.01032 2.09240 D5 -2.08208 0.00845 -0.01062 0.00000 -0.01032 -2.09240 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 2.08208 -0.00845 0.01062 0.00000 0.01032 2.09240 D8 -2.08208 0.00845 -0.01062 0.00000 -0.01032 -2.09240 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -2.08208 0.00845 -0.01062 0.00000 -0.01032 -2.09240 D11 2.08208 -0.00845 0.01062 0.00000 0.01032 2.09240 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.031880 0.000450 NO RMS Force 0.017365 0.000300 NO Maximum Displacement 0.345415 0.001800 NO RMS Displacement 0.090640 0.001200 NO Predicted change in Energy=-1.474516D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 -1.442345 0.000000 2 13 0 0.000000 1.442345 0.000000 3 17 0 1.799471 2.715159 0.000000 4 17 0 1.799471 -2.715159 0.000000 5 17 0 -1.799471 2.715159 0.000000 6 17 0 -1.799471 -2.715159 0.000000 7 35 0 0.000000 0.000000 -2.010222 8 35 0 0.000000 0.000000 2.010222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.884691 0.000000 3 Cl 4.530225 2.204122 0.000000 4 Cl 2.204122 4.530225 5.430318 0.000000 5 Cl 4.530225 2.204122 3.598943 6.514656 0.000000 6 Cl 2.204122 4.530225 6.514656 3.598943 5.430318 7 Br 2.474136 2.474136 3.827686 3.827686 3.827686 8 Br 2.474136 2.474136 3.827686 3.827686 3.827686 6 7 8 6 Cl 0.000000 7 Br 3.827686 0.000000 8 Br 3.827686 4.020443 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2'(Br.Br),SG'(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.442345 0.000000 0.000000 2 13 0 1.442345 0.000000 0.000000 3 17 0 2.715159 0.000000 -1.799471 4 17 0 -2.715159 0.000000 -1.799471 5 17 0 2.715159 0.000000 1.799471 6 17 0 -2.715159 0.000000 1.799471 7 35 0 0.000000 2.010222 0.000000 8 35 0 0.000000 -2.010222 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4633331 0.3165808 0.2837210 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 11 symmetry adapted cartesian basis functions of B1G symmetry. There are 18 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 20 symmetry adapted cartesian basis functions of B1U symmetry. There are 13 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 11 symmetry adapted basis functions of B1G symmetry. There are 17 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 19 symmetry adapted basis functions of B1U symmetry. There are 13 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 750.6775150533 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 683 LenP2D= 4006. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 4.63D-03 NBF= 26 11 17 8 6 19 13 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 11 17 8 6 19 13 24 Initial guess from the checkpoint file: "H:\3rd year labs inorganic\project\al2cl4br3_bridgingbr_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2G) (B3U) (AG) (B1U) (B3U) (AG) (B2G) (B3U) (AG) (B1U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (B3G) (AU) (B3U) (B1U) (AG) (B2G) (AG) (B3U) (B2U) (B1G) (AG) (B3U) (B2G) (B1U) (AG) (B2U) (B3U) (AG) (B1U) (B2G) (AG) (B3U) (B1G) (B2U) (B1U) (AG) (B3G) (B3U) (B2G) (B1U) (AG) (B2U) (B3U) (B1G) (AU) (B3G) (B2G) (B1U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=33987120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.36976770 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0099 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 683 LenP2D= 4006. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 -0.063952272 0.000000000 2 13 0.000000000 0.063952272 0.000000000 3 17 -0.018177974 -0.020523303 0.000000000 4 17 -0.018177974 0.020523303 0.000000000 5 17 0.018177974 -0.020523303 0.000000000 6 17 0.018177974 0.020523303 0.000000000 7 35 0.000000000 0.000000000 0.016586051 8 35 0.000000000 0.000000000 -0.016586051 ------------------------------------------------------------------- Cartesian Forces: Max 0.063952272 RMS 0.022113871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028034856 RMS 0.014534828 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.09427 0.11575 0.14706 0.17083 0.17083 Eigenvalues --- 0.17083 0.17144 0.17981 0.19200 0.19610 Eigenvalues --- 0.21254 0.21254 0.21254 0.21254 0.25924 Eigenvalues --- 1.12035 1.28160 1.33019 RFO step: Lambda=-3.06840122D-02 EMin= 9.42730187D-02 Quartic linear search produced a step of -0.21843. Iteration 1 RMS(Cart)= 0.06775277 RMS(Int)= 0.00307482 Iteration 2 RMS(Cart)= 0.00263742 RMS(Int)= 0.00079531 Iteration 3 RMS(Cart)= 0.00000176 RMS(Int)= 0.00079530 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079530 ClnCor: largest displacement from symmetrization is 3.55D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.16519 -0.02669 0.00277 -0.13228 -0.12951 4.03567 R2 4.16519 -0.02669 0.00277 -0.13228 -0.12951 4.03567 R3 4.67544 -0.00006 -0.07169 0.01673 -0.05496 4.62048 R4 4.67544 -0.00006 -0.07169 0.01673 -0.05496 4.62048 R5 4.16519 -0.02669 0.00277 -0.13228 -0.12951 4.03567 R6 4.16519 -0.02669 0.00277 -0.13228 -0.12951 4.03567 R7 4.67544 -0.00006 -0.07169 0.01673 -0.05496 4.62048 R8 4.67544 -0.00006 -0.07169 0.01673 -0.05496 4.62048 A1 1.91034 0.01201 0.00031 0.05915 0.05837 1.96871 A2 1.91415 0.00395 0.00320 0.01043 0.01220 1.92635 A3 1.91415 0.00395 0.00320 0.01043 0.01220 1.92635 A4 1.91415 0.00395 0.00320 0.01043 0.01220 1.92635 A5 1.91415 0.00395 0.00320 0.01043 0.01220 1.92635 A6 1.89684 -0.02803 -0.01329 -0.10185 -0.11589 1.78094 A7 1.91034 0.01201 0.00031 0.05915 0.05837 1.96871 A8 1.91415 0.00395 0.00320 0.01043 0.01220 1.92635 A9 1.91415 0.00395 0.00320 0.01043 0.01220 1.92635 A10 1.91415 0.00395 0.00320 0.01043 0.01220 1.92635 A11 1.91415 0.00395 0.00320 0.01043 0.01220 1.92635 A12 1.89684 -0.02803 -0.01329 -0.10185 -0.11589 1.78094 A13 1.24476 0.02803 0.01329 0.10185 0.11589 1.36065 A14 1.24476 0.02803 0.01329 0.10185 0.11589 1.36065 D1 -2.09240 0.00985 0.00225 0.04289 0.04485 -2.04755 D2 2.09240 -0.00985 -0.00225 -0.04289 -0.04485 2.04755 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 2.09240 -0.00985 -0.00225 -0.04289 -0.04485 2.04755 D5 -2.09240 0.00985 0.00225 0.04289 0.04485 -2.04755 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 2.09240 -0.00985 -0.00225 -0.04289 -0.04485 2.04755 D8 -2.09240 0.00985 0.00225 0.04289 0.04485 -2.04755 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -2.09240 0.00985 0.00225 0.04289 0.04485 -2.04755 D11 2.09240 -0.00985 -0.00225 -0.04289 -0.04485 2.04755 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.028035 0.000450 NO RMS Force 0.014535 0.000300 NO Maximum Displacement 0.206954 0.001800 NO RMS Displacement 0.068066 0.001200 NO Predicted change in Energy=-1.787353D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 -1.538050 0.000000 2 13 0 0.000000 1.538050 0.000000 3 17 0 1.778763 2.719883 0.000000 4 17 0 1.778763 -2.719883 0.000000 5 17 0 -1.778763 2.719883 0.000000 6 17 0 -1.778763 -2.719883 0.000000 7 35 0 0.000000 0.000000 -1.900706 8 35 0 0.000000 0.000000 1.900706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.076099 0.000000 3 Cl 4.614541 2.135586 0.000000 4 Cl 2.135586 4.614541 5.439767 0.000000 5 Cl 4.614541 2.135586 3.557526 6.499774 0.000000 6 Cl 2.135586 4.614541 6.499774 3.557526 5.439767 7 Br 2.445053 2.445053 3.764897 3.764897 3.764897 8 Br 2.445053 2.445053 3.764897 3.764897 3.764897 6 7 8 6 Cl 0.000000 7 Br 3.764897 0.000000 8 Br 3.764897 3.801413 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2'(Br.Br),SG'(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.538050 0.000000 0.000000 2 13 0 1.538050 0.000000 0.000000 3 17 0 2.719883 0.000000 -1.778763 4 17 0 -2.719883 0.000000 -1.778763 5 17 0 2.719883 0.000000 1.778763 6 17 0 -2.719883 0.000000 1.778763 7 35 0 0.000000 1.900706 0.000000 8 35 0 0.000000 -1.900706 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4990019 0.3148806 0.2916824 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 11 symmetry adapted cartesian basis functions of B1G symmetry. There are 18 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 20 symmetry adapted cartesian basis functions of B1U symmetry. There are 13 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 11 symmetry adapted basis functions of B1G symmetry. There are 17 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 19 symmetry adapted basis functions of B1U symmetry. There are 13 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 758.1644549533 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 683 LenP2D= 4024. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.43D-03 NBF= 26 11 17 8 6 19 13 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 11 17 8 6 19 13 24 Initial guess from the checkpoint file: "H:\3rd year labs inorganic\project\al2cl4br3_bridgingbr_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2G) (B3U) (AG) (B1U) (B3U) (AG) (B2G) (B3U) (AG) (B1U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (B3G) (AU) (B3U) (B1U) (B2G) (AG) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B2G) (B1U) (AG) (B2U) (B3U) (AG) (B1U) (B2G) (AG) (B3U) (B1G) (B2U) (B1U) (AG) (B3U) (B3G) (B2G) (B1U) (AG) (B2U) (B3U) (B1G) (AU) (B3G) (B2G) (B1U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=33987120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.39410330 A.U. after 11 cycles NFock= 11 Conv=0.34D-08 -V/T= 2.0097 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 683 LenP2D= 4024. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 -0.037559286 0.000000000 2 13 0.000000000 0.037559286 0.000000000 3 17 -0.006081947 -0.009773054 0.000000000 4 17 -0.006081947 0.009773054 0.000000000 5 17 0.006081947 -0.009773054 0.000000000 6 17 0.006081947 0.009773054 0.000000000 7 35 0.000000000 0.000000000 0.005001607 8 35 0.000000000 0.000000000 -0.005001607 ------------------------------------------------------------------- Cartesian Forces: Max 0.037559286 RMS 0.011904906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016945182 RMS 0.008007972 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.43D-02 DEPred=-1.79D-02 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 3.96D-01 DXNew= 8.4853D-01 1.1887D+00 Trust test= 1.36D+00 RLast= 3.96D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08868 0.11025 0.11575 0.15405 0.17083 Eigenvalues --- 0.17083 0.17083 0.18891 0.19572 0.19977 Eigenvalues --- 0.20425 0.20425 0.20425 0.20425 0.24028 Eigenvalues --- 1.15721 1.26776 1.33019 RFO step: Lambda=-3.85550896D-03 EMin= 8.86779865D-02 Quartic linear search produced a step of 0.85721. Iteration 1 RMS(Cart)= 0.07210957 RMS(Int)= 0.00421701 Iteration 2 RMS(Cart)= 0.00342557 RMS(Int)= 0.00201910 Iteration 3 RMS(Cart)= 0.00000283 RMS(Int)= 0.00201910 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00201910 ClnCor: largest displacement from symmetrization is 1.00D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.03567 -0.01047 -0.11102 0.01445 -0.09656 3.93911 R2 4.03567 -0.01047 -0.11102 0.01445 -0.09656 3.93911 R3 4.62048 0.00372 -0.04711 0.06093 0.01382 4.63430 R4 4.62048 0.00372 -0.04711 0.06093 0.01382 4.63430 R5 4.03567 -0.01047 -0.11102 0.01445 -0.09656 3.93911 R6 4.03567 -0.01047 -0.11102 0.01445 -0.09656 3.93911 R7 4.62048 0.00372 -0.04711 0.06093 0.01382 4.63430 R8 4.62048 0.00372 -0.04711 0.06093 0.01382 4.63430 A1 1.96871 0.00891 0.05004 0.03896 0.08664 2.05535 A2 1.92635 0.00140 0.01046 -0.00484 0.00206 1.92842 A3 1.92635 0.00140 0.01046 -0.00484 0.00206 1.92842 A4 1.92635 0.00140 0.01046 -0.00484 0.00206 1.92842 A5 1.92635 0.00140 0.01046 -0.00484 0.00206 1.92842 A6 1.78094 -0.01695 -0.09934 -0.02637 -0.12758 1.65336 A7 1.96871 0.00891 0.05004 0.03896 0.08664 2.05535 A8 1.92635 0.00140 0.01046 -0.00484 0.00206 1.92842 A9 1.92635 0.00140 0.01046 -0.00484 0.00206 1.92842 A10 1.92635 0.00140 0.01046 -0.00484 0.00206 1.92842 A11 1.92635 0.00140 0.01046 -0.00484 0.00206 1.92842 A12 1.78094 -0.01695 -0.09934 -0.02637 -0.12758 1.65336 A13 1.36065 0.01695 0.09934 0.02637 0.12758 1.48823 A14 1.36065 0.01695 0.09934 0.02637 0.12758 1.48823 D1 -2.04755 0.00674 0.03845 0.02158 0.05880 -1.98875 D2 2.04755 -0.00674 -0.03845 -0.02158 -0.05880 1.98875 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 2.04755 -0.00674 -0.03845 -0.02158 -0.05880 1.98875 D5 -2.04755 0.00674 0.03845 0.02158 0.05880 -1.98875 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 2.04755 -0.00674 -0.03845 -0.02158 -0.05880 1.98875 D8 -2.04755 0.00674 0.03845 0.02158 0.05880 -1.98875 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -2.04755 0.00674 0.03845 0.02158 0.05880 -1.98875 D11 2.04755 -0.00674 -0.03845 -0.02158 -0.05880 1.98875 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.016945 0.000450 NO RMS Force 0.008008 0.000300 NO Maximum Displacement 0.232418 0.001800 NO RMS Displacement 0.072745 0.001200 NO Predicted change in Energy=-9.849066D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 -1.661040 0.000000 2 13 0 0.000000 1.661040 0.000000 3 17 0 1.784529 2.738325 0.000000 4 17 0 1.784529 -2.738325 0.000000 5 17 0 -1.784529 2.738325 0.000000 6 17 0 -1.784529 -2.738325 0.000000 7 35 0 0.000000 0.000000 -1.804173 8 35 0 0.000000 0.000000 1.804173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.322080 0.000000 3 Cl 4.747520 2.084487 0.000000 4 Cl 2.084487 4.747520 5.476649 0.000000 5 Cl 4.747520 2.084487 3.569057 6.536961 0.000000 6 Cl 2.084487 4.747520 6.536961 3.569057 5.476649 7 Br 2.452365 2.452365 3.733364 3.733364 3.733364 8 Br 2.452365 2.452365 3.733364 3.733364 3.733364 6 7 8 6 Cl 0.000000 7 Br 3.733364 0.000000 8 Br 3.733364 3.608346 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2'(Br.Br),SG'(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.661040 0.000000 0.000000 2 13 0 1.661040 0.000000 0.000000 3 17 0 2.738325 0.000000 -1.784529 4 17 0 -2.738325 0.000000 -1.784529 5 17 0 2.738325 0.000000 1.784529 6 17 0 -2.738325 0.000000 1.784529 7 35 0 0.000000 1.804173 0.000000 8 35 0 0.000000 -1.804173 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5268734 0.3075632 0.2952849 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 11 symmetry adapted cartesian basis functions of B1G symmetry. There are 18 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 20 symmetry adapted cartesian basis functions of B1U symmetry. There are 13 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 11 symmetry adapted basis functions of B1G symmetry. There are 17 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 19 symmetry adapted basis functions of B1U symmetry. There are 13 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 758.8781939647 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 4006. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.76D-03 NBF= 26 11 17 8 6 19 13 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 11 17 8 6 19 13 24 Initial guess from the checkpoint file: "H:\3rd year labs inorganic\project\al2cl4br3_bridgingbr_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2G) (B3U) (AG) (B1U) (B3U) (AG) (B2G) (B3U) (AG) (B1U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (B3G) (AU) (B3U) (B1U) (AG) (B2G) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B2G) (B1U) (AG) (B2U) (B3U) (AG) (B1U) (B2G) (AG) (B3U) (B1G) (AG) (B1U) (B2U) (B3U) (B2G) (B3G) (B1U) (AG) (B2U) (B3U) (B1G) (AU) (B3G) (B2G) (B1U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=33987120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40445714 A.U. after 10 cycles NFock= 10 Conv=0.98D-08 -V/T= 2.0096 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 4006. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 -0.008268579 0.000000000 2 13 0.000000000 0.008268579 0.000000000 3 17 0.004826851 0.000430265 0.000000000 4 17 0.004826851 -0.000430265 0.000000000 5 17 -0.004826851 0.000430265 0.000000000 6 17 -0.004826851 -0.000430265 0.000000000 7 35 0.000000000 0.000000000 -0.002808153 8 35 0.000000000 0.000000000 0.002808153 ------------------------------------------------------------------- Cartesian Forces: Max 0.008268579 RMS 0.003204455 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004829116 RMS 0.003056000 Search for a local minimum. Step number 8 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.04D-02 DEPred=-9.85D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.82D-01 DXNew= 1.4270D+00 1.1458D+00 Trust test= 1.05D+00 RLast= 3.82D-01 DXMaxT set to 1.15D+00 ITU= 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08806 0.09733 0.11575 0.16311 0.17083 Eigenvalues --- 0.17083 0.17083 0.19435 0.19435 0.19435 Eigenvalues --- 0.19435 0.19906 0.20470 0.21814 0.23783 Eigenvalues --- 1.19562 1.25116 1.33019 RFO step: Lambda=-1.83018227D-03 EMin= 8.80585315D-02 Quartic linear search produced a step of 0.18310. Iteration 1 RMS(Cart)= 0.03234578 RMS(Int)= 0.00065710 Iteration 2 RMS(Cart)= 0.00048660 RMS(Int)= 0.00045866 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00045866 ClnCor: largest displacement from symmetrization is 5.34D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.93911 0.00435 -0.01768 0.02582 0.00814 3.94725 R2 3.93911 0.00435 -0.01768 0.02582 0.00814 3.94725 R3 4.63430 0.00412 0.00253 0.03437 0.03690 4.67120 R4 4.63430 0.00412 0.00253 0.03437 0.03690 4.67120 R5 3.93911 0.00435 -0.01768 0.02582 0.00814 3.94725 R6 3.93911 0.00435 -0.01768 0.02582 0.00814 3.94725 R7 4.63430 0.00412 0.00253 0.03437 0.03690 4.67120 R8 4.63430 0.00412 0.00253 0.03437 0.03690 4.67120 A1 2.05535 0.00393 0.01586 0.02380 0.03931 2.09466 A2 1.92842 -0.00024 0.00038 -0.00354 -0.00395 1.92447 A3 1.92842 -0.00024 0.00038 -0.00354 -0.00395 1.92447 A4 1.92842 -0.00024 0.00038 -0.00354 -0.00395 1.92447 A5 1.92842 -0.00024 0.00038 -0.00354 -0.00395 1.92447 A6 1.65336 -0.00483 -0.02336 -0.01884 -0.04264 1.61072 A7 2.05535 0.00393 0.01586 0.02380 0.03931 2.09466 A8 1.92842 -0.00024 0.00038 -0.00354 -0.00395 1.92447 A9 1.92842 -0.00024 0.00038 -0.00354 -0.00395 1.92447 A10 1.92842 -0.00024 0.00038 -0.00354 -0.00395 1.92447 A11 1.92842 -0.00024 0.00038 -0.00354 -0.00395 1.92447 A12 1.65336 -0.00483 -0.02336 -0.01884 -0.04264 1.61072 A13 1.48823 0.00483 0.02336 0.01884 0.04264 1.53087 A14 1.48823 0.00483 0.02336 0.01884 0.04264 1.53087 D1 -1.98875 0.00247 0.01077 0.01320 0.02357 -1.96518 D2 1.98875 -0.00247 -0.01077 -0.01320 -0.02357 1.96518 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 1.98875 -0.00247 -0.01077 -0.01320 -0.02357 1.96518 D5 -1.98875 0.00247 0.01077 0.01320 0.02357 -1.96518 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 1.98875 -0.00247 -0.01077 -0.01320 -0.02357 1.96518 D8 -1.98875 0.00247 0.01077 0.01320 0.02357 -1.96518 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -1.98875 0.00247 0.01077 0.01320 0.02357 -1.96518 D11 1.98875 -0.00247 -0.01077 -0.01320 -0.02357 1.96518 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.004829 0.000450 NO RMS Force 0.003056 0.000300 NO Maximum Displacement 0.097529 0.001800 NO RMS Displacement 0.032492 0.001200 NO Predicted change in Energy=-1.206308D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 -1.712650 0.000000 2 13 0 0.000000 1.712650 0.000000 3 17 0 1.809087 2.756808 0.000000 4 17 0 1.809087 -2.756808 0.000000 5 17 0 -1.809087 2.756808 0.000000 6 17 0 -1.809087 -2.756808 0.000000 7 35 0 0.000000 0.000000 -1.782434 8 35 0 0.000000 0.000000 1.782434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.425300 0.000000 3 Cl 4.821706 2.088794 0.000000 4 Cl 2.088794 4.821706 5.513615 0.000000 5 Cl 4.821706 2.088794 3.618173 6.594781 0.000000 6 Cl 2.088794 4.821706 6.594781 3.618173 5.513615 7 Br 2.471890 2.471890 3.748314 3.748314 3.748314 8 Br 2.471890 2.471890 3.748314 3.748314 3.748314 6 7 8 6 Cl 0.000000 7 Br 3.748314 0.000000 8 Br 3.748314 3.564868 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Omega: Change in point group or standard orientation. Old FWG=D02H [C2(Al1.Al1),C2'(Br1.Br1),SG'(Cl4)] New FWG=D02H [C2(Al1.Al1),C2"(Br1.Br1),SG"(Cl4)] Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.712650 0.000000 0.000000 2 13 0 1.712650 0.000000 0.000000 3 17 0 2.756808 1.809087 0.000000 4 17 0 -2.756808 1.809087 0.000000 5 17 0 2.756808 -1.809087 0.000000 6 17 0 -2.756808 -1.809087 0.000000 7 35 0 0.000000 0.000000 1.782434 8 35 0 0.000000 0.000000 -1.782434 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5268525 0.3009789 0.2933487 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 753.0691880688 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3990. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.51D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 Initial guess from the checkpoint file: "H:\3rd year labs inorganic\project\al2cl4br3_bridgingbr_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707107 -0.707107 0.000000 0.000000 Ang= -90.00 deg. Initial guess orbital symmetries: Occupied (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (B2U) (AG) (B1G) (AG) (B3U) (B1U) (B2G) (AG) (B3U) (B1G) (B2U) (AG) (B3U) (B1U) (AG) (B2U) (B1G) (B3U) (AG) (B2G) (AG) (B2U) (B3U) (B1G) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=33987120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40602007 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0097 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3990. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 -0.002801385 0.000000000 2 13 0.000000000 0.002801385 0.000000000 3 17 0.002208971 0.000260039 0.000000000 4 17 0.002208971 -0.000260039 0.000000000 5 17 -0.002208971 0.000260039 0.000000000 6 17 -0.002208971 -0.000260039 0.000000000 7 35 0.000000000 0.000000000 -0.002410502 8 35 0.000000000 0.000000000 0.002410502 ------------------------------------------------------------------- Cartesian Forces: Max 0.002801385 RMS 0.001400971 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002043161 RMS 0.001175194 Search for a local minimum. Step number 9 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -1.56D-03 DEPred=-1.21D-03 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 1.9270D+00 4.3102D-01 Trust test= 1.30D+00 RLast= 1.44D-01 DXMaxT set to 1.15D+00 ITU= 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06520 0.10770 0.11575 0.16658 0.17083 Eigenvalues --- 0.17083 0.17083 0.19088 0.19088 0.19088 Eigenvalues --- 0.19088 0.19422 0.20253 0.20662 0.24315 Eigenvalues --- 1.20859 1.24591 1.33019 RFO step: Lambda=-1.12070216D-04 EMin= 6.52004549D-02 Quartic linear search produced a step of 0.51549. Iteration 1 RMS(Cart)= 0.01518461 RMS(Int)= 0.00018485 Iteration 2 RMS(Cart)= 0.00009987 RMS(Int)= 0.00015449 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00015449 ClnCor: largest displacement from symmetrization is 8.54D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94725 0.00204 0.00420 0.00385 0.00805 3.95530 R2 3.94725 0.00204 0.00420 0.00385 0.00805 3.95530 R3 4.67120 0.00202 0.01902 0.01167 0.03069 4.70189 R4 4.67120 0.00202 0.01902 0.01167 0.03069 4.70189 R5 3.94725 0.00204 0.00420 0.00385 0.00805 3.95530 R6 3.94725 0.00204 0.00420 0.00385 0.00805 3.95530 R7 4.67120 0.00202 0.01902 0.01167 0.03069 4.70189 R8 4.67120 0.00202 0.01902 0.01167 0.03069 4.70189 A1 2.09466 0.00166 0.02026 0.00177 0.02197 2.11663 A2 1.92447 -0.00039 -0.00204 -0.00210 -0.00439 1.92008 A3 1.92447 -0.00039 -0.00204 -0.00210 -0.00439 1.92008 A4 1.92447 -0.00039 -0.00204 -0.00210 -0.00439 1.92008 A5 1.92447 -0.00039 -0.00204 -0.00210 -0.00439 1.92008 A6 1.61072 -0.00072 -0.02198 0.00799 -0.01413 1.59659 A7 2.09466 0.00166 0.02026 0.00177 0.02197 2.11663 A8 1.92447 -0.00039 -0.00204 -0.00210 -0.00439 1.92008 A9 1.92447 -0.00039 -0.00204 -0.00210 -0.00439 1.92008 A10 1.92447 -0.00039 -0.00204 -0.00210 -0.00439 1.92008 A11 1.92447 -0.00039 -0.00204 -0.00210 -0.00439 1.92008 A12 1.61072 -0.00072 -0.02198 0.00799 -0.01413 1.59659 A13 1.53087 0.00072 0.02198 -0.00799 0.01413 1.54500 A14 1.53087 0.00072 0.02198 -0.00799 0.01413 1.54500 D1 -1.96518 0.00080 0.01215 -0.00064 0.01135 -1.95383 D2 1.96518 -0.00080 -0.01215 0.00064 -0.01135 1.95383 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 1.96518 -0.00080 -0.01215 0.00064 -0.01135 1.95383 D5 -1.96518 0.00080 0.01215 -0.00064 0.01135 -1.95383 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 1.96518 -0.00080 -0.01215 0.00064 -0.01135 1.95383 D8 -1.96518 0.00080 0.01215 -0.00064 0.01135 -1.95383 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -1.96518 0.00080 0.01215 -0.00064 0.01135 -1.95383 D11 1.96518 -0.00080 -0.01215 0.00064 -0.01135 1.95383 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.002043 0.000450 NO RMS Force 0.001175 0.000300 NO Maximum Displacement 0.045147 0.001800 NO RMS Displacement 0.015191 0.001200 NO Predicted change in Energy=-2.485553D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 -1.736541 0.000000 2 13 0 0.000000 1.736541 0.000000 3 17 0 1.824159 2.762853 0.000000 4 17 0 1.824159 -2.762853 0.000000 5 17 0 -1.824159 2.762853 0.000000 6 17 0 -1.824159 -2.762853 0.000000 7 35 0 0.000000 0.000000 -1.781918 8 35 0 0.000000 0.000000 1.781918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.473082 0.000000 3 Cl 4.855111 2.093054 0.000000 4 Cl 2.093054 4.855111 5.525706 0.000000 5 Cl 4.855111 2.093054 3.648319 6.621454 0.000000 6 Cl 2.093054 4.855111 6.621454 3.648319 5.525706 7 Br 2.488133 2.488133 3.759807 3.759807 3.759807 8 Br 2.488133 2.488133 3.759807 3.759807 3.759807 6 7 8 6 Cl 0.000000 7 Br 3.759807 0.000000 8 Br 3.759807 3.563837 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.736541 0.000000 0.000000 2 13 0 1.736541 0.000000 0.000000 3 17 0 2.762853 1.824159 0.000000 4 17 0 -2.762853 1.824159 0.000000 5 17 0 2.762853 -1.824159 0.000000 6 17 0 -2.762853 -1.824159 0.000000 7 35 0 0.000000 0.000000 1.781918 8 35 0 0.000000 0.000000 -1.781918 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5228356 0.2980019 0.2918538 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 749.6624857443 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3984. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.88D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 Initial guess from the checkpoint file: "H:\3rd year labs inorganic\project\al2cl4br3_bridgingbr_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (AG) (B2U) (B1G) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=33987120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40629390 A.U. after 10 cycles NFock= 10 Conv=0.36D-08 -V/T= 2.0097 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3984. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 -0.000178266 0.000000000 2 13 0.000000000 0.000178266 0.000000000 3 17 0.000263217 -0.000148973 0.000000000 4 17 0.000263217 0.000148973 0.000000000 5 17 -0.000263217 -0.000148973 0.000000000 6 17 -0.000263217 0.000148973 0.000000000 7 35 0.000000000 0.000000000 -0.000515474 8 35 0.000000000 0.000000000 0.000515474 ------------------------------------------------------------------- Cartesian Forces: Max 0.000515474 RMS 0.000200093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000500309 RMS 0.000253926 Search for a local minimum. Step number 10 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 9 10 DE= -2.74D-04 DEPred=-2.49D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 8.35D-02 DXNew= 1.9270D+00 2.5060D-01 Trust test= 1.10D+00 RLast= 8.35D-02 DXMaxT set to 1.15D+00 ITU= 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05883 0.10205 0.11575 0.16798 0.17083 Eigenvalues --- 0.17083 0.17083 0.18138 0.18963 0.18963 Eigenvalues --- 0.18963 0.18963 0.20388 0.20742 0.24832 Eigenvalues --- 1.21383 1.24473 1.33019 RFO step: Lambda=-9.82106893D-06 EMin= 5.88325589D-02 Quartic linear search produced a step of 0.08181. Iteration 1 RMS(Cart)= 0.00269954 RMS(Int)= 0.00000375 Iteration 2 RMS(Cart)= 0.00000355 RMS(Int)= 0.00000322 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000322 ClnCor: largest displacement from symmetrization is 6.12D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95530 0.00016 0.00066 0.00031 0.00097 3.95626 R2 3.95530 0.00016 0.00066 0.00031 0.00097 3.95626 R3 4.70189 0.00014 0.00251 0.00100 0.00351 4.70540 R4 4.70189 0.00014 0.00251 0.00100 0.00351 4.70540 R5 3.95530 0.00016 0.00066 0.00031 0.00097 3.95626 R6 3.95530 0.00016 0.00066 0.00031 0.00097 3.95626 R7 4.70189 0.00014 0.00251 0.00100 0.00351 4.70540 R8 4.70189 0.00014 0.00251 0.00100 0.00351 4.70540 A1 2.11663 0.00050 0.00180 0.00135 0.00315 2.11978 A2 1.92008 -0.00025 -0.00036 -0.00100 -0.00136 1.91872 A3 1.92008 -0.00025 -0.00036 -0.00100 -0.00136 1.91872 A4 1.92008 -0.00025 -0.00036 -0.00100 -0.00136 1.91872 A5 1.92008 -0.00025 -0.00036 -0.00100 -0.00136 1.91872 A6 1.59659 0.00047 -0.00116 0.00300 0.00184 1.59843 A7 2.11663 0.00050 0.00180 0.00135 0.00315 2.11978 A8 1.92008 -0.00025 -0.00036 -0.00100 -0.00136 1.91872 A9 1.92008 -0.00025 -0.00036 -0.00100 -0.00136 1.91872 A10 1.92008 -0.00025 -0.00036 -0.00100 -0.00136 1.91872 A11 1.92008 -0.00025 -0.00036 -0.00100 -0.00136 1.91872 A12 1.59659 0.00047 -0.00116 0.00300 0.00184 1.59843 A13 1.54500 -0.00047 0.00116 -0.00300 -0.00184 1.54317 A14 1.54500 -0.00047 0.00116 -0.00300 -0.00184 1.54317 D1 -1.95383 0.00012 0.00093 0.00004 0.00097 -1.95286 D2 1.95383 -0.00012 -0.00093 -0.00004 -0.00097 1.95286 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 1.95383 -0.00012 -0.00093 -0.00004 -0.00097 1.95286 D5 -1.95383 0.00012 0.00093 0.00004 0.00097 -1.95286 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 1.95383 -0.00012 -0.00093 -0.00004 -0.00097 1.95286 D8 -1.95383 0.00012 0.00093 0.00004 0.00097 -1.95286 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -1.95383 0.00012 0.00093 0.00004 0.00097 -1.95286 D11 1.95383 -0.00012 -0.00093 -0.00004 -0.00097 1.95286 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000500 0.000450 NO RMS Force 0.000254 0.000300 YES Maximum Displacement 0.005604 0.001800 NO RMS Displacement 0.002702 0.001200 NO Predicted change in Energy=-6.401407D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 -1.736198 0.000000 2 13 0 0.000000 1.736198 0.000000 3 17 0 1.826218 2.759887 0.000000 4 17 0 1.826218 -2.759887 0.000000 5 17 0 -1.826218 2.759887 0.000000 6 17 0 -1.826218 -2.759887 0.000000 7 35 0 0.000000 0.000000 -1.784844 8 35 0 0.000000 0.000000 1.784844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.472396 0.000000 3 Cl 4.852820 2.093565 0.000000 4 Cl 2.093565 4.852820 5.519775 0.000000 5 Cl 4.852820 2.093565 3.652437 6.618777 0.000000 6 Cl 2.093565 4.852820 6.618777 3.652437 5.519775 7 Br 2.489991 2.489991 3.760016 3.760016 3.760016 8 Br 2.489991 2.489991 3.760016 3.760016 3.760016 6 7 8 6 Cl 0.000000 7 Br 3.760016 0.000000 8 Br 3.760016 3.569688 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.736198 0.000000 0.000000 2 13 0 1.736198 0.000000 0.000000 3 17 0 2.759887 1.826218 0.000000 4 17 0 -2.759887 1.826218 0.000000 5 17 0 2.759887 -1.826218 0.000000 6 17 0 -2.759887 -1.826218 0.000000 7 35 0 0.000000 0.000000 1.784844 8 35 0 0.000000 0.000000 -1.784844 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5213800 0.2982311 0.2919732 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 749.5650203332 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.87D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 Initial guess from the checkpoint file: "H:\3rd year labs inorganic\project\al2cl4br3_bridgingbr_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) Keep R1 ints in memory in symmetry-blocked form, NReq=33987120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.40630271 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0097 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 -0.000034847 0.000000000 2 13 0.000000000 0.000034847 0.000000000 3 17 0.000044731 -0.000171737 0.000000000 4 17 0.000044731 0.000171737 0.000000000 5 17 -0.000044731 -0.000171737 0.000000000 6 17 -0.000044731 0.000171737 0.000000000 7 35 0.000000000 0.000000000 -0.000019020 8 35 0.000000000 0.000000000 0.000019020 ------------------------------------------------------------------- Cartesian Forces: Max 0.000171737 RMS 0.000073351 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000330910 RMS 0.000150844 Search for a local minimum. Step number 11 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -8.80D-06 DEPred=-6.40D-06 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-02 DXNew= 1.9270D+00 3.1269D-02 Trust test= 1.38D+00 RLast= 1.04D-02 DXMaxT set to 1.15D+00 ITU= 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.05289 0.10568 0.11575 0.14087 0.16795 Eigenvalues --- 0.17083 0.17083 0.17083 0.18973 0.18973 Eigenvalues --- 0.18973 0.18973 0.20385 0.20742 0.22318 Eigenvalues --- 1.21373 1.24513 1.33019 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-2.12471506D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.57596 -0.57596 Iteration 1 RMS(Cart)= 0.00315980 RMS(Int)= 0.00000213 Iteration 2 RMS(Cart)= 0.00000248 RMS(Int)= 0.00000057 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000057 ClnCor: largest displacement from symmetrization is 6.05D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95626 -0.00004 0.00056 -0.00045 0.00011 3.95637 R2 3.95626 -0.00004 0.00056 -0.00045 0.00011 3.95637 R3 4.70540 -0.00010 0.00202 -0.00134 0.00068 4.70608 R4 4.70540 -0.00010 0.00202 -0.00134 0.00068 4.70608 R5 3.95626 -0.00004 0.00056 -0.00045 0.00011 3.95637 R6 3.95626 -0.00004 0.00056 -0.00045 0.00011 3.95637 R7 4.70540 -0.00010 0.00202 -0.00134 0.00068 4.70608 R8 4.70540 -0.00010 0.00202 -0.00134 0.00068 4.70608 A1 2.11978 0.00033 0.00181 0.00160 0.00341 2.12319 A2 1.91872 -0.00015 -0.00078 -0.00062 -0.00141 1.91731 A3 1.91872 -0.00015 -0.00078 -0.00062 -0.00141 1.91731 A4 1.91872 -0.00015 -0.00078 -0.00062 -0.00141 1.91731 A5 1.91872 -0.00015 -0.00078 -0.00062 -0.00141 1.91731 A6 1.59843 0.00025 0.00106 0.00057 0.00163 1.60006 A7 2.11978 0.00033 0.00181 0.00160 0.00341 2.12319 A8 1.91872 -0.00015 -0.00078 -0.00062 -0.00141 1.91731 A9 1.91872 -0.00015 -0.00078 -0.00062 -0.00141 1.91731 A10 1.91872 -0.00015 -0.00078 -0.00062 -0.00141 1.91731 A11 1.91872 -0.00015 -0.00078 -0.00062 -0.00141 1.91731 A12 1.59843 0.00025 0.00106 0.00057 0.00163 1.60006 A13 1.54317 -0.00025 -0.00106 -0.00057 -0.00163 1.54154 A14 1.54317 -0.00025 -0.00106 -0.00057 -0.00163 1.54154 D1 -1.95286 0.00009 0.00056 0.00055 0.00111 -1.95175 D2 1.95286 -0.00009 -0.00056 -0.00055 -0.00111 1.95175 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 1.95286 -0.00009 -0.00056 -0.00055 -0.00111 1.95175 D5 -1.95286 0.00009 0.00056 0.00055 0.00111 -1.95175 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 1.95286 -0.00009 -0.00056 -0.00055 -0.00111 1.95175 D8 -1.95286 0.00009 0.00056 0.00055 0.00111 -1.95175 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -1.95286 0.00009 0.00056 0.00055 0.00111 -1.95175 D11 1.95286 -0.00009 -0.00056 -0.00055 -0.00111 1.95175 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000331 0.000450 YES RMS Force 0.000151 0.000300 YES Maximum Displacement 0.008114 0.001800 NO RMS Displacement 0.003161 0.001200 NO Predicted change in Energy=-3.070080D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 -1.734993 0.000000 2 13 0 0.000000 1.734993 0.000000 3 17 0 1.828012 2.755593 0.000000 4 17 0 1.828012 -2.755593 0.000000 5 17 0 -1.828012 2.755593 0.000000 6 17 0 -1.828012 -2.755593 0.000000 7 35 0 0.000000 0.000000 -1.786517 8 35 0 0.000000 0.000000 1.786517 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.469986 0.000000 3 Cl 4.848401 2.093622 0.000000 4 Cl 2.093622 4.848401 5.511187 0.000000 5 Cl 4.848401 2.093622 3.656024 6.613599 0.000000 6 Cl 2.093622 4.848401 6.613599 3.656024 5.511187 7 Br 2.490350 2.490350 3.758533 3.758533 3.758533 8 Br 2.490350 2.490350 3.758533 3.758533 3.758533 6 7 8 6 Cl 0.000000 7 Br 3.758533 0.000000 8 Br 3.758533 3.573034 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.734993 0.000000 0.000000 2 13 0 1.734993 0.000000 0.000000 3 17 0 2.755593 1.828012 0.000000 4 17 0 -2.755593 1.828012 0.000000 5 17 0 2.755593 -1.828012 0.000000 6 17 0 -2.755593 -1.828012 0.000000 7 35 0 0.000000 0.000000 1.786517 8 35 0 0.000000 0.000000 -1.786517 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5203816 0.2986932 0.2924117 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 749.7399039063 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.83D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 Initial guess from the checkpoint file: "H:\3rd year labs inorganic\project\al2cl4br3_bridgingbr_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) Keep R1 ints in memory in symmetry-blocked form, NReq=33987120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.40630674 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.0097 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000057172 0.000000000 2 13 0.000000000 -0.000057172 0.000000000 3 17 -0.000031953 -0.000093972 0.000000000 4 17 -0.000031953 0.000093972 0.000000000 5 17 0.000031953 -0.000093972 0.000000000 6 17 0.000031953 0.000093972 0.000000000 7 35 0.000000000 0.000000000 0.000150208 8 35 0.000000000 0.000000000 -0.000150208 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150208 RMS 0.000061600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139262 RMS 0.000075164 Search for a local minimum. Step number 12 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -4.03D-06 DEPred=-3.07D-06 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 7.84D-03 DXNew= 1.9270D+00 2.3526D-02 Trust test= 1.31D+00 RLast= 7.84D-03 DXMaxT set to 1.15D+00 ITU= 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.05410 0.08568 0.11575 0.13157 0.16794 Eigenvalues --- 0.17083 0.17083 0.17083 0.18981 0.18981 Eigenvalues --- 0.18981 0.18981 0.20170 0.20384 0.20742 Eigenvalues --- 1.21357 1.24541 1.33019 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-5.97816683D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.25797 -1.97136 0.71339 Iteration 1 RMS(Cart)= 0.00234509 RMS(Int)= 0.00000069 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000028 ClnCor: largest displacement from symmetrization is 7.11D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95637 -0.00007 -0.00055 0.00020 -0.00035 3.95602 R2 3.95637 -0.00007 -0.00055 0.00020 -0.00035 3.95602 R3 4.70608 -0.00014 -0.00165 -0.00026 -0.00191 4.70417 R4 4.70608 -0.00014 -0.00165 -0.00026 -0.00191 4.70417 R5 3.95637 -0.00007 -0.00055 0.00020 -0.00035 3.95602 R6 3.95637 -0.00007 -0.00055 0.00020 -0.00035 3.95602 R7 4.70608 -0.00014 -0.00165 -0.00026 -0.00191 4.70417 R8 4.70608 -0.00014 -0.00165 -0.00026 -0.00191 4.70417 A1 2.12319 0.00013 0.00205 -0.00018 0.00187 2.12506 A2 1.91731 -0.00006 -0.00080 0.00002 -0.00078 1.91653 A3 1.91731 -0.00006 -0.00080 0.00002 -0.00078 1.91653 A4 1.91731 -0.00006 -0.00080 0.00002 -0.00078 1.91653 A5 1.91731 -0.00006 -0.00080 0.00002 -0.00078 1.91653 A6 1.60006 0.00008 0.00074 0.00021 0.00095 1.60101 A7 2.12319 0.00013 0.00205 -0.00018 0.00187 2.12506 A8 1.91731 -0.00006 -0.00080 0.00002 -0.00078 1.91653 A9 1.91731 -0.00006 -0.00080 0.00002 -0.00078 1.91653 A10 1.91731 -0.00006 -0.00080 0.00002 -0.00078 1.91653 A11 1.91731 -0.00006 -0.00080 0.00002 -0.00078 1.91653 A12 1.60006 0.00008 0.00074 0.00021 0.00095 1.60101 A13 1.54154 -0.00008 -0.00074 -0.00021 -0.00095 1.54058 A14 1.54154 -0.00008 -0.00074 -0.00021 -0.00095 1.54058 D1 -1.95175 0.00004 0.00071 -0.00011 0.00060 -1.95115 D2 1.95175 -0.00004 -0.00071 0.00011 -0.00060 1.95115 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 1.95175 -0.00004 -0.00071 0.00011 -0.00060 1.95115 D5 -1.95175 0.00004 0.00071 -0.00011 0.00060 -1.95115 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 1.95175 -0.00004 -0.00071 0.00011 -0.00060 1.95115 D8 -1.95175 0.00004 0.00071 -0.00011 0.00060 -1.95115 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -1.95175 0.00004 0.00071 -0.00011 0.00060 -1.95115 D11 1.95175 -0.00004 -0.00071 0.00011 -0.00060 1.95115 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000139 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.006338 0.001800 NO RMS Displacement 0.002345 0.001200 NO Predicted change in Energy=-8.011345D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 -1.733437 0.000000 2 13 0 0.000000 1.733437 0.000000 3 17 0 1.828803 2.752239 0.000000 4 17 0 1.828803 -2.752239 0.000000 5 17 0 -1.828803 2.752239 0.000000 6 17 0 -1.828803 -2.752239 0.000000 7 35 0 0.000000 0.000000 -1.786620 8 35 0 0.000000 0.000000 1.786620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.466874 0.000000 3 Cl 4.844153 2.093437 0.000000 4 Cl 2.093437 4.844153 5.504479 0.000000 5 Cl 4.844153 2.093437 3.657606 6.608886 0.000000 6 Cl 2.093437 4.844153 6.608886 3.657606 5.504479 7 Br 2.489340 2.489340 3.756508 3.756508 3.756508 8 Br 2.489340 2.489340 3.756508 3.756508 3.756508 6 7 8 6 Cl 0.000000 7 Br 3.756508 0.000000 8 Br 3.756508 3.573240 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.733437 0.000000 0.000000 2 13 0 1.733437 0.000000 0.000000 3 17 0 2.752239 1.828803 0.000000 4 17 0 -2.752239 1.828803 0.000000 5 17 0 2.752239 -1.828803 0.000000 6 17 0 -2.752239 -1.828803 0.000000 7 35 0 0.000000 0.000000 1.786620 8 35 0 0.000000 0.000000 -1.786620 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201340 0.2991300 0.2928891 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 750.0350807833 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.79D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 Initial guess from the checkpoint file: "H:\3rd year labs inorganic\project\al2cl4br3_bridgingbr_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) Keep R1 ints in memory in symmetry-blocked form, NReq=33987120. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.40630798 A.U. after 7 cycles NFock= 7 Conv=0.31D-08 -V/T= 2.0097 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000002380 0.000000000 2 13 0.000000000 -0.000002380 0.000000000 3 17 0.000001271 0.000000371 0.000000000 4 17 0.000001271 -0.000000371 0.000000000 5 17 -0.000001271 0.000000371 0.000000000 6 17 -0.000001271 -0.000000371 0.000000000 7 35 0.000000000 0.000000000 0.000005748 8 35 0.000000000 0.000000000 -0.000005748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000005748 RMS 0.000001876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002949 RMS 0.000001484 Search for a local minimum. Step number 13 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 DE= -1.24D-06 DEPred=-8.01D-07 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 5.78D-03 DXNew= 1.9270D+00 1.7344D-02 Trust test= 1.55D+00 RLast= 5.78D-03 DXMaxT set to 1.15D+00 ITU= 1 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.05542 0.07104 0.11575 0.12548 0.16793 Eigenvalues --- 0.17083 0.17083 0.17083 0.18985 0.18985 Eigenvalues --- 0.18985 0.18985 0.19065 0.20383 0.20742 Eigenvalues --- 1.21336 1.24549 1.33019 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.00536 -0.00680 -0.00308 0.00452 Iteration 1 RMS(Cart)= 0.00001489 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 3.70D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95602 0.00000 -0.00001 0.00001 0.00001 3.95603 R2 3.95602 0.00000 -0.00001 0.00001 0.00001 3.95603 R3 4.70417 0.00000 -0.00003 0.00000 -0.00003 4.70414 R4 4.70417 0.00000 -0.00003 0.00000 -0.00003 4.70414 R5 3.95602 0.00000 -0.00001 0.00001 0.00001 3.95603 R6 3.95602 0.00000 -0.00001 0.00001 0.00001 3.95603 R7 4.70417 0.00000 -0.00003 0.00000 -0.00003 4.70414 R8 4.70417 0.00000 -0.00003 0.00000 -0.00003 4.70414 A1 2.12506 0.00000 -0.00001 0.00001 0.00000 2.12506 A2 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A3 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A4 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A5 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A6 1.60101 0.00000 -0.00001 -0.00002 -0.00002 1.60099 A7 2.12506 0.00000 -0.00001 0.00001 0.00000 2.12506 A8 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A9 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A10 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A11 1.91653 0.00000 0.00000 0.00000 0.00000 1.91653 A12 1.60101 0.00000 -0.00001 -0.00002 -0.00002 1.60099 A13 1.54058 0.00000 0.00001 0.00002 0.00002 1.54060 A14 1.54058 0.00000 0.00001 0.00002 0.00002 1.54060 D1 -1.95115 0.00000 0.00000 0.00001 0.00001 -1.95115 D2 1.95115 0.00000 0.00000 -0.00001 -0.00001 1.95115 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 1.95115 0.00000 0.00000 -0.00001 -0.00001 1.95115 D5 -1.95115 0.00000 0.00000 0.00001 0.00001 -1.95115 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 1.95115 0.00000 0.00000 -0.00001 -0.00001 1.95115 D8 -1.95115 0.00000 0.00000 0.00001 0.00001 -1.95115 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -1.95115 0.00000 0.00000 0.00001 0.00001 -1.95115 D11 1.95115 0.00000 0.00000 -0.00001 -0.00001 1.95115 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000057 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-2.949438D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.0934 -DE/DX = 0.0 ! ! R2 R(1,6) 2.0934 -DE/DX = 0.0 ! ! R3 R(1,7) 2.4893 -DE/DX = 0.0 ! ! R4 R(1,8) 2.4893 -DE/DX = 0.0 ! ! R5 R(2,3) 2.0934 -DE/DX = 0.0 ! ! R6 R(2,5) 2.0934 -DE/DX = 0.0 ! ! R7 R(2,7) 2.4893 -DE/DX = 0.0 ! ! R8 R(2,8) 2.4893 -DE/DX = 0.0 ! ! A1 A(4,1,6) 121.7568 -DE/DX = 0.0 ! ! A2 A(4,1,7) 109.809 -DE/DX = 0.0 ! ! A3 A(4,1,8) 109.809 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.809 -DE/DX = 0.0 ! ! A5 A(6,1,8) 109.809 -DE/DX = 0.0 ! ! A6 A(7,1,8) 91.7312 -DE/DX = 0.0 ! ! A7 A(3,2,5) 121.7568 -DE/DX = 0.0 ! ! A8 A(3,2,7) 109.809 -DE/DX = 0.0 ! ! A9 A(3,2,8) 109.809 -DE/DX = 0.0 ! ! A10 A(5,2,7) 109.809 -DE/DX = 0.0 ! ! A11 A(5,2,8) 109.809 -DE/DX = 0.0 ! ! A12 A(7,2,8) 91.7312 -DE/DX = 0.0 ! ! A13 A(1,7,2) 88.2688 -DE/DX = 0.0 ! ! A14 A(1,8,2) 88.2688 -DE/DX = 0.0 ! ! D1 D(4,1,7,2) -111.7928 -DE/DX = 0.0 ! ! D2 D(6,1,7,2) 111.7928 -DE/DX = 0.0 ! ! D3 D(8,1,7,2) 0.0 -DE/DX = 0.0 ! ! D4 D(4,1,8,2) 111.7928 -DE/DX = 0.0 ! ! D5 D(6,1,8,2) -111.7928 -DE/DX = 0.0 ! ! D6 D(7,1,8,2) 0.0 -DE/DX = 0.0 ! ! D7 D(3,2,7,1) 111.7928 -DE/DX = 0.0 ! ! D8 D(5,2,7,1) -111.7928 -DE/DX = 0.0 ! ! D9 D(8,2,7,1) 0.0 -DE/DX = 0.0 ! ! D10 D(3,2,8,1) -111.7928 -DE/DX = 0.0 ! ! D11 D(5,2,8,1) 111.7928 -DE/DX = 0.0 ! ! D12 D(7,2,8,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 -1.733437 0.000000 2 13 0 0.000000 1.733437 0.000000 3 17 0 1.828803 2.752239 0.000000 4 17 0 1.828803 -2.752239 0.000000 5 17 0 -1.828803 2.752239 0.000000 6 17 0 -1.828803 -2.752239 0.000000 7 35 0 0.000000 0.000000 -1.786620 8 35 0 0.000000 0.000000 1.786620 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.466874 0.000000 3 Cl 4.844153 2.093437 0.000000 4 Cl 2.093437 4.844153 5.504479 0.000000 5 Cl 4.844153 2.093437 3.657606 6.608886 0.000000 6 Cl 2.093437 4.844153 6.608886 3.657606 5.504479 7 Br 2.489340 2.489340 3.756508 3.756508 3.756508 8 Br 2.489340 2.489340 3.756508 3.756508 3.756508 6 7 8 6 Cl 0.000000 7 Br 3.756508 0.000000 8 Br 3.756508 3.573240 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.733437 0.000000 0.000000 2 13 0 1.733437 0.000000 0.000000 3 17 0 2.752239 1.828803 0.000000 4 17 0 -2.752239 1.828803 0.000000 5 17 0 2.752239 -1.828803 0.000000 6 17 0 -2.752239 -1.828803 0.000000 7 35 0 0.000000 0.000000 1.786620 8 35 0 0.000000 0.000000 -1.786620 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201340 0.2991300 0.2928891 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (B3U) (B1U) (B3U) (AG) (B2G) (B2U) (B1G) (AG) (B2G) (B3U) (B1U) (B2U) (AG) (B1G) (B3U) (AG) (B1G) (B2U) (AG) (B3G) (B3U) (AU) (B3U) (B2G) (B1U) (B3G) (AG) (AU) (B2U) (B1G) (AG) (B1U) (B3U) (B2G) (B3G) (B2U) (B3U) (AG) (B1G) (B2U) (B2G) (B1U) (B3U) (B2U) (AG) (B1G) (B3U) (AU) (B2U) (B3G) (B1G) (B2G) (B1U) (AG) (B3U) (B2U) (B1G) (B1U) (B2G) (AU) (B3G) (AG) (B3U) (AG) (B3U) (B1G) (B2U) (B1U) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.53735-101.53735-101.53734-101.53734 -56.15906 Alpha occ. eigenvalues -- -56.15905 -9.47114 -9.47112 -9.47109 -9.47109 Alpha occ. eigenvalues -- -7.23077 -7.23077 -7.23075 -7.23075 -7.22607 Alpha occ. eigenvalues -- -7.22606 -7.22604 -7.22604 -7.22588 -7.22586 Alpha occ. eigenvalues -- -7.22586 -7.22585 -4.24814 -4.24814 -2.80225 Alpha occ. eigenvalues -- -2.80225 -2.80142 -2.80142 -2.79925 -2.79924 Alpha occ. eigenvalues -- -0.85443 -0.84201 -0.83147 -0.83135 -0.83025 Alpha occ. eigenvalues -- -0.82359 -0.49395 -0.48451 -0.43058 -0.42575 Alpha occ. eigenvalues -- -0.41812 -0.40560 -0.40316 -0.38052 -0.37062 Alpha occ. eigenvalues -- -0.36916 -0.35835 -0.35661 -0.35471 -0.34942 Alpha occ. eigenvalues -- -0.34690 -0.34239 -0.33788 -0.33500 Alpha virt. eigenvalues -- -0.06866 -0.06246 -0.03018 0.01473 0.01665 Alpha virt. eigenvalues -- 0.02758 0.02921 0.04715 0.08945 0.11972 Alpha virt. eigenvalues -- 0.13535 0.14951 0.16251 0.17930 0.18188 Alpha virt. eigenvalues -- 0.21437 0.32016 0.32839 0.32972 0.33800 Alpha virt. eigenvalues -- 0.34030 0.34116 0.34780 0.41248 0.43199 Alpha virt. eigenvalues -- 0.43428 0.43574 0.45081 0.45510 0.46125 Alpha virt. eigenvalues -- 0.48467 0.50128 0.50686 0.53934 0.55140 Alpha virt. eigenvalues -- 0.55991 0.57300 0.59706 0.60593 0.61070 Alpha virt. eigenvalues -- 0.61897 0.62566 0.62891 0.64005 0.67435 Alpha virt. eigenvalues -- 0.68135 0.68425 0.79571 0.84946 0.85002 Alpha virt. eigenvalues -- 0.85079 0.85220 0.85303 0.85404 0.85560 Alpha virt. eigenvalues -- 0.86536 0.89334 0.90278 0.91714 0.92673 Alpha virt. eigenvalues -- 0.94964 0.95382 0.98987 1.01984 1.20468 Alpha virt. eigenvalues -- 1.21262 1.27168 1.27697 19.05611 19.81313 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.303505 -0.036929 -0.004220 0.412331 -0.004220 0.412331 2 Al -0.036929 11.303505 0.412331 -0.004220 0.412331 -0.004220 3 Cl -0.004220 0.412331 16.828077 0.000047 -0.017302 -0.000001 4 Cl 0.412331 -0.004220 0.000047 16.828077 -0.000001 -0.017302 5 Cl -0.004220 0.412331 -0.017302 -0.000001 16.828077 0.000047 6 Cl 0.412331 -0.004220 -0.000001 -0.017302 0.000047 16.828077 7 Br 0.213344 0.213344 -0.017819 -0.017819 -0.017819 -0.017819 8 Br 0.213344 0.213344 -0.017819 -0.017819 -0.017819 -0.017819 7 8 1 Al 0.213344 0.213344 2 Al 0.213344 0.213344 3 Cl -0.017819 -0.017819 4 Cl -0.017819 -0.017819 5 Cl -0.017819 -0.017819 6 Cl -0.017819 -0.017819 7 Br 6.815836 -0.047319 8 Br -0.047319 6.815836 Mulliken charges: 1 1 Al 0.490515 2 Al 0.490515 3 Cl -0.183294 4 Cl -0.183294 5 Cl -0.183294 6 Cl -0.183294 7 Br -0.123927 8 Br -0.123927 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.490515 2 Al 0.490515 3 Cl -0.183294 4 Cl -0.183294 5 Cl -0.183294 6 Cl -0.183294 7 Br -0.123927 8 Br -0.123927 Electronic spatial extent (au): = 3338.5075 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.7040 YY= -114.1682 ZZ= -104.1858 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3513 YY= -2.8156 ZZ= 7.1669 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2991.1836 YYYY= -1154.9760 ZZZZ= -708.5752 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -710.1744 XXZZ= -580.3115 YYZZ= -317.4717 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.500350807833D+02 E-N=-7.084745303125D+03 KE= 2.329846332226D+03 Symmetry AG KE= 6.165032744278D+02 Symmetry B1G KE= 4.348497299933D+02 Symmetry B2G KE= 6.651087832800D+01 Symmetry B3G KE= 4.698315965784D+01 Symmetry AU KE= 4.561554662307D+01 Symmetry B1U KE= 6.739551703448D+01 Symmetry B2U KE= 4.361651588778D+02 Symmetry B3U KE= 6.158230672838D+02 1|1| IMPERIAL COLLEGE-CHWS-283|FOpt|RB3LYP|Gen|Al2Br2Cl4|SK5812|17-Oct -2014|0||# opt b3lyp/gen geom=connectivity pseudo=read gfinput||al2cl4 br2_bridgingbr_opt||0,1|Al,0.,-1.7334372278,0.|Al,0.,1.7334372278,0.|C l,1.8288029356,2.7522394371,0.|Cl,1.8288029356,-2.7522394371,0.|Cl,-1. 8288029356,2.7522394371,0.|Cl,-1.8288029356,-2.7522394371,0.|Br,0.,0., -1.7866197852|Br,0.,0.,1.7866197852||Version=EM64W-G09RevD.01|State=1- AG|HF=-2352.406308|RMSD=3.125e-009|RMSF=1.876e-006|Dipole=0.,0.,0.|Qua drupole=-2.0933071,-3.2350993,5.3284064,0.,0.,0.|PG=D02H [C2(Al1.Al1), C2"(Br1.Br1),SG"(Cl4)]||@ ONE BIG VICE IN A MAN IS APT TO KEEP OUT MANY SMALLER ONES. -- BRET HARTE Job cpu time: 0 days 0 hours 1 minutes 46.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 17 17:35:25 2014.