Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 11340. 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 16-May-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\hb3017\3rdyearlab\hb3017_al2cl4br2bridge_gen_C2h_opt.c hk Default route: MaxDisk=10GB ----------------------------------------------------- # opt b3lyp/gen geom=connectivity gfinput pseudo=read ----------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------- Al2Cl4Br2 Optimisation ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0.97034 -0.49951 0. Al -0.97034 0.49951 0. Cl 0. 0. 1.0911 Cl 0. 0. -1.0911 Br 3.08926 0.60606 0. Br -3.08926 -0.60606 0. Cl -1.28224 2.71716 0. Cl 1.28224 -2.71716 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5432 estimate D2E/DX2 ! ! R2 R(1,4) 1.5432 estimate D2E/DX2 ! ! R3 R(1,5) 2.39 estimate D2E/DX2 ! ! R4 R(1,8) 2.2395 estimate D2E/DX2 ! ! R5 R(2,3) 1.5432 estimate D2E/DX2 ! ! R6 R(2,4) 1.5432 estimate D2E/DX2 ! ! R7 R(2,6) 2.39 estimate D2E/DX2 ! ! R8 R(2,7) 2.2395 estimate D2E/DX2 ! ! A1 A(3,1,4) 89.9864 estimate D2E/DX2 ! ! A2 A(3,1,5) 114.062 estimate D2E/DX2 ! ! A3 A(3,1,8) 114.0851 estimate D2E/DX2 ! ! A4 A(4,1,5) 114.062 estimate D2E/DX2 ! ! A5 A(4,1,8) 114.0851 estimate D2E/DX2 ! ! A6 A(5,1,8) 109.5482 estimate D2E/DX2 ! ! A7 A(3,2,4) 89.9864 estimate D2E/DX2 ! ! A8 A(3,2,6) 114.062 estimate D2E/DX2 ! ! A9 A(3,2,7) 114.0851 estimate D2E/DX2 ! ! A10 A(4,2,6) 114.062 estimate D2E/DX2 ! ! A11 A(4,2,7) 114.0851 estimate D2E/DX2 ! ! A12 A(6,2,7) 109.5482 estimate D2E/DX2 ! ! A13 A(1,3,2) 90.0136 estimate D2E/DX2 ! ! A14 A(1,4,2) 90.0136 estimate D2E/DX2 ! ! D1 D(4,1,3,2) 0.0 estimate D2E/DX2 ! ! D2 D(5,1,3,2) 116.5142 estimate D2E/DX2 ! ! D3 D(8,1,3,2) -116.5452 estimate D2E/DX2 ! ! D4 D(3,1,4,2) 0.0 estimate D2E/DX2 ! ! D5 D(5,1,4,2) -116.5142 estimate D2E/DX2 ! ! D6 D(8,1,4,2) 116.5452 estimate D2E/DX2 ! ! D7 D(4,2,3,1) 0.0 estimate D2E/DX2 ! ! D8 D(6,2,3,1) 116.5142 estimate D2E/DX2 ! ! D9 D(7,2,3,1) -116.5452 estimate D2E/DX2 ! ! D10 D(3,2,4,1) 0.0 estimate D2E/DX2 ! ! D11 D(6,2,4,1) -116.5142 estimate D2E/DX2 ! ! D12 D(7,2,4,1) 116.5452 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 0.970340 -0.499511 0.000000 2 13 0 -0.970340 0.499511 0.000000 3 17 0 0.000000 0.000000 1.091104 4 17 0 0.000000 0.000000 -1.091104 5 35 0 3.089257 0.606062 0.000000 6 35 0 -3.089257 -0.606062 0.000000 7 17 0 -1.282237 2.717162 0.000000 8 17 0 1.282237 -2.717162 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.182724 0.000000 3 Cl 1.543237 1.543237 0.000000 4 Cl 1.543237 1.543237 2.182208 0.000000 5 Br 2.390000 4.060995 3.331865 3.331865 0.000000 6 Br 4.060995 2.390000 3.331865 3.331865 6.296291 7 Cl 3.926969 2.239476 3.196499 3.196499 4.854555 8 Cl 2.239476 3.926969 3.196499 3.196499 3.782742 6 7 8 6 Br 0.000000 7 Cl 3.782742 0.000000 8 Cl 4.854555 6.009027 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.091362 0.000000 2 13 0 0.000000 -1.091362 0.000000 3 17 0 0.000000 0.000000 1.091104 4 17 0 0.000000 0.000000 -1.091104 5 35 0 -1.952793 2.469295 0.000000 6 35 0 1.952793 -2.469295 0.000000 7 17 0 -1.828980 -2.383680 0.000000 8 17 0 1.828980 2.383680 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7538016 0.2878042 0.2236290 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 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 6 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 7 17 No pseudopotential on this center. 8 17 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+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 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 6 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 997.9760500230 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 708 LenP2D= 4510. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.05D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (BU) (AG) (AG) (AU) (AG) (BU) (BU) (BG) (AG) (AU) (BU) (BG) (AG) (BU) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AG) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (AU) (BG) (BU) (AG) Virtual (AG) (AG) (BU) (AU) (AG) (BG) (AG) (BU) (BU) (BU) (AU) (BU) (AG) (AG) (AU) (BU) (AU) (AG) (BU) (BG) (BG) (BG) (AG) (BU) (AG) (AG) (BU) (BU) (BG) (AU) (AU) (AG) (BU) (BG) (BG) (BU) (AG) (AU) (AG) (AG) (BU) (BU) (AG) (AU) (BU) (BG) (AU) (AG) (BU) (BG) (AG) (BU) (AU) (BG) (BU) (BG) (AG) (AU) (AG) (AU) (BU) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=37730512. 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) = -2351.17244785 A.U. after 14 cycles NFock= 14 Conv=0.53D-08 -V/T= 2.0057 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (BU) (BU) (AG) (AG) (AU) (AG) (BU) (BU) (BG) (AG) (AU) (BU) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (AU) (BG) (BU) (BU) (AG) (AG) (AU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (BG) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AU) (BG) (AG) (BU) Virtual (AG) (AG) (AU) (AG) (BU) (BU) (BG) (AG) (BU) (BU) (AU) (BU) (AG) (AU) (AG) (BU) (AU) (BG) (AG) (BG) (BU) (BG) (AG) (AG) (BU) (BU) (BG) (AG) (BU) (AU) (AU) (BG) (BU) (AG) (AG) (BG) (BU) (AU) (AG) (AG) (BU) (BU) (BU) (AG) (AU) (BG) (BG) (BU) (AU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (AG) (AU) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.62129-101.62127-101.52375-101.52374 -56.13805 Alpha occ. eigenvalues -- -56.13798 -9.61147 -9.61140 -9.45573 -9.45570 Alpha occ. eigenvalues -- -7.36489 -7.36488 -7.36444 -7.36433 -7.35847 Alpha occ. eigenvalues -- -7.35842 -7.21538 -7.21538 -7.21086 -7.21086 Alpha occ. eigenvalues -- -7.21073 -7.21073 -4.30061 -4.29956 -2.86088 Alpha occ. eigenvalues -- -2.85732 -2.85638 -2.85300 -2.83630 -2.83560 Alpha occ. eigenvalues -- -1.19049 -1.03436 -0.81893 -0.81365 -0.76990 Alpha occ. eigenvalues -- -0.76281 -0.68103 -0.67142 -0.64732 -0.61940 Alpha occ. eigenvalues -- -0.53098 -0.47282 -0.41929 -0.39232 -0.37705 Alpha occ. eigenvalues -- -0.35393 -0.34153 -0.34060 -0.33324 -0.33229 Alpha occ. eigenvalues -- -0.31499 -0.30874 -0.30555 -0.30555 Alpha virt. eigenvalues -- -0.06335 -0.00717 -0.00452 -0.00267 0.01686 Alpha virt. eigenvalues -- 0.02566 0.04037 0.04976 0.06279 0.07441 Alpha virt. eigenvalues -- 0.10008 0.13816 0.15541 0.15818 0.17115 Alpha virt. eigenvalues -- 0.20523 0.22689 0.24423 0.24495 0.26860 Alpha virt. eigenvalues -- 0.27358 0.27393 0.36803 0.37228 0.39245 Alpha virt. eigenvalues -- 0.40205 0.42527 0.43587 0.45201 0.46621 Alpha virt. eigenvalues -- 0.49439 0.52827 0.53804 0.53908 0.57440 Alpha virt. eigenvalues -- 0.58486 0.58967 0.59618 0.60885 0.64532 Alpha virt. eigenvalues -- 0.66399 0.66966 0.69573 0.70170 0.71282 Alpha virt. eigenvalues -- 0.76999 0.82900 0.84195 0.84832 0.85851 Alpha virt. eigenvalues -- 0.86947 0.87186 0.87885 0.88826 0.93654 Alpha virt. eigenvalues -- 0.95543 0.96353 1.02467 1.04598 1.09738 Alpha virt. eigenvalues -- 1.11967 1.18231 1.21561 1.28993 1.46244 Alpha virt. eigenvalues -- 1.55802 1.68801 1.70000 19.28636 19.50235 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 12.331215 -0.474299 0.319115 0.319115 0.444751 -0.015590 2 Al -0.474299 12.331215 0.319115 0.319115 -0.015590 0.444751 3 Cl 0.319115 0.319115 15.881638 -0.189434 -0.026436 -0.026436 4 Cl 0.319115 0.319115 -0.189434 15.881638 -0.026436 -0.026436 5 Br 0.444751 -0.015590 -0.026436 -0.026436 6.856425 -0.000053 6 Br -0.015590 0.444751 -0.026436 -0.026436 -0.000053 6.856425 7 Cl -0.018754 0.396357 -0.026899 -0.026899 -0.000179 -0.022591 8 Cl 0.396357 -0.018754 -0.026899 -0.026899 -0.022591 -0.000179 7 8 1 Al -0.018754 0.396357 2 Al 0.396357 -0.018754 3 Cl -0.026899 -0.026899 4 Cl -0.026899 -0.026899 5 Br -0.000179 -0.022591 6 Br -0.022591 -0.000179 7 Cl 16.963458 -0.000055 8 Cl -0.000055 16.963458 Mulliken charges: 1 1 Al -0.301908 2 Al -0.301908 3 Cl 0.776237 4 Cl 0.776237 5 Br -0.209891 6 Br -0.209891 7 Cl -0.264438 8 Cl -0.264438 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al -0.301908 2 Al -0.301908 3 Cl 0.776237 4 Cl 0.776237 5 Br -0.209891 6 Br -0.209891 7 Cl -0.264438 8 Cl -0.264438 Electronic spatial extent (au): = 2099.6492 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= -117.7431 YY= -127.2417 ZZ= -95.2916 XY= 0.4416 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3176 YY= -13.8162 ZZ= 18.1339 XY= 0.4416 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= -1398.0876 YYYY= -2498.3045 ZZZZ= -275.0133 XXXY= 112.2346 XXXZ= 0.0000 YYYX= 116.3371 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -673.7297 XXZZ= -280.4779 YYZZ= -439.6200 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 38.8258 N-N= 9.979760500230D+02 E-N=-7.580330475461D+03 KE= 2.337833741245D+03 Symmetry AG KE= 1.008510222546D+03 Symmetry BG KE= 1.599585756691D+02 Symmetry AU KE= 4.388172962493D+02 Symmetry BU KE= 7.305476467804D+02 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 708 LenP2D= 4510. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.906307898 -0.474440693 0.000000000 2 13 -0.906307898 0.474440693 0.000000000 3 17 0.000000000 0.000000000 1.130168051 4 17 0.000000000 0.000000000 -1.130168051 5 35 -0.013975555 -0.006552972 0.000000000 6 35 0.013975555 0.006552972 0.000000000 7 17 0.005342675 -0.026403516 0.000000000 8 17 -0.005342675 0.026403516 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 1.130168051 RMS 0.440145028 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.751953626 RMS 0.258948360 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 --- 0.08882 0.08882 0.10118 0.15439 0.17111 Eigenvalues --- 0.17111 0.18381 0.18381 0.18383 0.18383 Eigenvalues --- 0.19052 0.19426 0.19940 0.25000 2.21016 Eigenvalues --- 2.34718 2.84060 2.84060 RFO step: Lambda=-6.65318091D-01 EMin= 8.88201684D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.662 Iteration 1 RMS(Cart)= 0.04064073 RMS(Int)= 0.00078242 Iteration 2 RMS(Cart)= 0.00111545 RMS(Int)= 0.00005151 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00005151 ClnCor: largest displacement from symmetrization is 9.35D-10 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91629 0.75195 0.00000 0.14195 0.14195 3.05824 R2 2.91629 0.75195 0.00000 0.14195 0.14195 3.05824 R3 4.51645 -0.01542 0.00000 -0.01353 -0.01353 4.50292 R4 4.23200 -0.02689 0.00000 -0.02128 -0.02128 4.21072 R5 2.91629 0.75195 0.00000 0.14195 0.14195 3.05824 R6 2.91629 0.75195 0.00000 0.14195 0.14195 3.05824 R7 4.51645 -0.01542 0.00000 -0.01353 -0.01353 4.50292 R8 4.23200 -0.02689 0.00000 -0.02128 -0.02128 4.21072 A1 1.57056 0.05853 0.00000 0.04273 0.04274 1.61330 A2 1.99076 -0.01376 0.00000 -0.00968 -0.00971 1.98105 A3 1.99116 -0.01483 0.00000 -0.01054 -0.01056 1.98060 A4 1.99076 -0.01376 0.00000 -0.00968 -0.00971 1.98105 A5 1.99116 -0.01483 0.00000 -0.01054 -0.01056 1.98060 A6 1.91198 0.00387 0.00000 0.00180 0.00165 1.91362 A7 1.57056 0.05853 0.00000 0.04273 0.04274 1.61330 A8 1.99076 -0.01376 0.00000 -0.00968 -0.00971 1.98105 A9 1.99116 -0.01483 0.00000 -0.01054 -0.01056 1.98060 A10 1.99076 -0.01376 0.00000 -0.00968 -0.00971 1.98105 A11 1.99116 -0.01483 0.00000 -0.01054 -0.01056 1.98060 A12 1.91198 0.00387 0.00000 0.00180 0.00165 1.91362 A13 1.57103 -0.05853 0.00000 -0.04273 -0.04274 1.52829 A14 1.57103 -0.05853 0.00000 -0.04273 -0.04274 1.52829 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.03356 0.01077 0.00000 0.00835 0.00829 2.04184 D3 -2.03410 -0.00935 0.00000 -0.00721 -0.00713 -2.04123 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.03356 -0.01077 0.00000 -0.00835 -0.00829 -2.04184 D6 2.03410 0.00935 0.00000 0.00721 0.00713 2.04123 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.03356 0.01077 0.00000 0.00835 0.00829 2.04184 D9 -2.03410 -0.00935 0.00000 -0.00721 -0.00713 -2.04123 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -2.03356 -0.01077 0.00000 -0.00835 -0.00829 -2.04184 D12 2.03410 0.00935 0.00000 0.00721 0.00713 2.04123 Item Value Threshold Converged? Maximum Force 0.751954 0.000450 NO RMS Force 0.258948 0.000300 NO Maximum Displacement 0.146084 0.001800 NO RMS Displacement 0.040498 0.001200 NO Predicted change in Energy=-3.247112D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.995810 -0.512100 0.000000 2 13 0 -0.995810 0.512100 0.000000 3 17 0 0.000000 0.000000 1.168408 4 17 0 0.000000 0.000000 -1.168408 5 35 0 3.107761 0.591346 0.000000 6 35 0 -3.107761 -0.591346 0.000000 7 17 0 -1.303743 2.718935 0.000000 8 17 0 1.303743 -2.718935 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.239539 0.000000 3 Cl 1.618351 1.618351 0.000000 4 Cl 1.618351 1.618351 2.336816 0.000000 5 Br 2.382840 4.104336 3.372394 3.372394 0.000000 6 Br 4.104336 2.382840 3.372394 3.372394 6.327043 7 Cl 3.965795 2.228216 3.233811 3.233811 4.897755 8 Cl 2.228216 3.965795 3.233811 3.233811 3.769939 6 7 8 6 Br 0.000000 7 Cl 3.769939 0.000000 8 Cl 4.897755 6.030706 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.119770 0.000000 2 13 0 0.000000 -1.119770 0.000000 3 17 0 0.000000 0.000000 1.168408 4 17 0 0.000000 0.000000 -1.168408 5 35 0 -1.947143 2.493291 0.000000 6 35 0 1.947143 -2.493291 0.000000 7 17 0 -1.821711 -2.402857 0.000000 8 17 0 1.821711 2.402857 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7414032 0.2819451 0.2213497 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 974.7020390170 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 708 LenP2D= 4494. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.15D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hb3017\3rdyearlab\hb3017_al2cl4br2bridge_gen_C2h_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001193 Ang= 0.14 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (BU) (AG) (AG) (AU) (AG) (BU) (BU) (BG) (AG) (AU) (BU) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (AU) (BG) (BU) (BU) (AG) (AG) (AU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (BG) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (AU) (BG) (AG) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) 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=37730512. 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) = -2351.54954312 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0067 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 708 LenP2D= 4494. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.669810709 -0.351880321 0.000000000 2 13 -0.669810709 0.351880321 0.000000000 3 17 0.000000000 0.000000000 0.824233648 4 17 0.000000000 0.000000000 -0.824233648 5 35 -0.013233852 -0.005879938 0.000000000 6 35 0.013233852 0.005879938 0.000000000 7 17 0.005228213 -0.024528520 0.000000000 8 17 -0.005228213 0.024528520 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.824233648 RMS 0.323092601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.550655474 RMS 0.189280766 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= -3.77D-01 DEPred=-3.25D-01 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0240D-01 Trust test= 1.16D+00 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05897403 RMS(Int)= 0.02798881 Iteration 2 RMS(Cart)= 0.02587886 RMS(Int)= 0.00030801 Iteration 3 RMS(Cart)= 0.00007762 RMS(Int)= 0.00030415 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00030415 ClnCor: largest displacement from symmetrization is 7.56D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.05824 0.55066 0.28389 0.00000 0.28389 3.34213 R2 3.05824 0.55066 0.28389 0.00000 0.28389 3.34213 R3 4.50292 -0.01445 -0.02706 0.00000 -0.02706 4.47586 R4 4.21072 -0.02502 -0.04256 0.00000 -0.04256 4.16816 R5 3.05824 0.55066 0.28389 0.00000 0.28389 3.34213 R6 3.05824 0.55066 0.28389 0.00000 0.28389 3.34213 R7 4.50292 -0.01445 -0.02706 0.00000 -0.02706 4.47586 R8 4.21072 -0.02502 -0.04256 0.00000 -0.04256 4.16816 A1 1.61330 0.02739 0.08549 0.00000 0.08557 1.69887 A2 1.98105 -0.00682 -0.01942 0.00000 -0.01963 1.96141 A3 1.98060 -0.00772 -0.02111 0.00000 -0.02120 1.95941 A4 1.98105 -0.00682 -0.01942 0.00000 -0.01963 1.96141 A5 1.98060 -0.00772 -0.02111 0.00000 -0.02120 1.95941 A6 1.91362 0.00344 0.00329 0.00000 0.00241 1.91603 A7 1.61330 0.02739 0.08549 0.00000 0.08557 1.69887 A8 1.98105 -0.00682 -0.01942 0.00000 -0.01963 1.96141 A9 1.98060 -0.00772 -0.02111 0.00000 -0.02120 1.95941 A10 1.98105 -0.00682 -0.01942 0.00000 -0.01963 1.96141 A11 1.98060 -0.00772 -0.02111 0.00000 -0.02120 1.95941 A12 1.91362 0.00344 0.00329 0.00000 0.00241 1.91603 A13 1.52829 -0.02739 -0.08549 0.00000 -0.08557 1.44272 A14 1.52829 -0.02739 -0.08549 0.00000 -0.08557 1.44272 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.04184 0.00447 0.01657 0.00000 0.01621 2.05805 D3 -2.04123 -0.00319 -0.01426 0.00000 -0.01381 -2.05504 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.04184 -0.00447 -0.01657 0.00000 -0.01621 -2.05805 D6 2.04123 0.00319 0.01426 0.00000 0.01381 2.05504 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.04184 0.00447 0.01657 0.00000 0.01621 2.05805 D9 -2.04123 -0.00319 -0.01426 0.00000 -0.01381 -2.05504 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -2.04184 -0.00447 -0.01657 0.00000 -0.01621 -2.05805 D12 2.04123 0.00319 0.01426 0.00000 0.01381 2.05504 Item Value Threshold Converged? Maximum Force 0.550655 0.000450 NO RMS Force 0.189281 0.000300 NO Maximum Displacement 0.301660 0.001800 NO RMS Displacement 0.080339 0.001200 NO Predicted change in Energy=-3.979126D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.039106 -0.533338 0.000000 2 13 0 -1.039106 0.533338 0.000000 3 17 0 0.000000 0.000000 1.328040 4 17 0 0.000000 0.000000 -1.328040 5 35 0 3.137678 0.564790 0.000000 6 35 0 -3.137678 -0.564790 0.000000 7 17 0 -1.340038 2.718406 0.000000 8 17 0 1.340038 -2.718406 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.335971 0.000000 3 Cl 1.768581 1.768581 0.000000 4 Cl 1.768581 1.768581 2.656079 0.000000 5 Br 2.368521 4.176902 3.453650 3.453650 0.000000 6 Br 4.176902 2.368521 3.453650 3.453650 6.376209 7 Cl 4.029164 2.205694 3.308946 3.308946 4.968702 8 Cl 2.205694 4.029164 3.308946 3.308946 3.743113 6 7 8 6 Br 0.000000 7 Cl 3.743113 0.000000 8 Cl 4.968702 6.061496 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.167985 0.000000 2 13 0 0.000000 -1.167985 0.000000 3 17 0 0.000000 0.000000 1.328040 4 17 0 0.000000 0.000000 -1.328040 5 35 0 -1.935228 2.533555 0.000000 6 35 0 1.935228 -2.533555 0.000000 7 17 0 -1.806546 -2.433480 0.000000 8 17 0 1.806546 2.433480 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7159906 0.2715444 0.2178097 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 934.2737535295 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 708 LenP2D= 4430. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.34D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hb3017\3rdyearlab\hb3017_al2cl4br2bridge_gen_C2h_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.002109 Ang= 0.24 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (BU) (AG) (AG) (AU) (AG) (BU) (BU) (BG) (AG) (AU) (BU) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (AU) (BG) (BU) (BU) (AG) (AG) (AU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (BG) (BG) (AU) (AG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AU) (BG) (AG) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) 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=37730512. 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) = -2352.01560344 A.U. after 13 cycles NFock= 13 Conv=0.83D-08 -V/T= 2.0080 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 708 LenP2D= 4430. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.368204770 -0.195222819 0.000000000 2 13 -0.368204770 0.195222819 0.000000000 3 17 0.000000000 0.000000000 0.419230548 4 17 0.000000000 0.000000000 -0.419230548 5 35 -0.012163472 -0.004347340 0.000000000 6 35 0.012163472 0.004347340 0.000000000 7 17 0.005438014 -0.020872741 0.000000000 8 17 -0.005438014 0.020872741 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.419230548 RMS 0.170800333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.287341723 RMS 0.098876827 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 1.68151. Iteration 1 RMS(Cart)= 0.08272228 RMS(Int)= 0.09278991 Iteration 2 RMS(Cart)= 0.06190814 RMS(Int)= 0.02413152 Iteration 3 RMS(Cart)= 0.02228162 RMS(Int)= 0.00088662 Iteration 4 RMS(Cart)= 0.00000626 RMS(Int)= 0.00088661 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088661 ClnCor: largest displacement from symmetrization is 3.33D-08 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34213 0.28734 0.47737 0.00000 0.47737 3.81950 R2 3.34213 0.28734 0.47737 0.00000 0.47737 3.81950 R3 4.47586 -0.01279 -0.04550 0.00000 -0.04550 4.43035 R4 4.16816 -0.02142 -0.07156 0.00000 -0.07156 4.09659 R5 3.34213 0.28734 0.47737 0.00000 0.47737 3.81950 R6 3.34213 0.28734 0.47737 0.00000 0.47737 3.81950 R7 4.47586 -0.01279 -0.04550 0.00000 -0.04550 4.43035 R8 4.16816 -0.02142 -0.07156 0.00000 -0.07156 4.09659 A1 1.69887 -0.01317 0.14388 0.00000 0.14402 1.84289 A2 1.96141 0.00221 -0.03301 0.00000 -0.03368 1.92773 A3 1.95941 0.00153 -0.03564 0.00000 -0.03592 1.92349 A4 1.96141 0.00221 -0.03301 0.00000 -0.03368 1.92773 A5 1.95941 0.00153 -0.03564 0.00000 -0.03592 1.92349 A6 1.91603 0.00412 0.00405 0.00000 0.00144 1.91747 A7 1.69887 -0.01317 0.14388 0.00000 0.14402 1.84289 A8 1.96141 0.00221 -0.03301 0.00000 -0.03368 1.92773 A9 1.95941 0.00153 -0.03564 0.00000 -0.03592 1.92349 A10 1.96141 0.00221 -0.03301 0.00000 -0.03368 1.92773 A11 1.95941 0.00153 -0.03564 0.00000 -0.03592 1.92349 A12 1.91603 0.00412 0.00405 0.00000 0.00144 1.91747 A13 1.44272 0.01317 -0.14388 0.00000 -0.14402 1.29870 A14 1.44272 0.01317 -0.14388 0.00000 -0.14402 1.29870 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.05805 -0.00371 0.02726 0.00000 0.02621 2.08426 D3 -2.05504 0.00469 -0.02322 0.00000 -0.02194 -2.07698 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.05805 0.00371 -0.02726 0.00000 -0.02621 -2.08426 D6 2.05504 -0.00469 0.02322 0.00000 0.02194 2.07698 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.05805 -0.00371 0.02726 0.00000 0.02621 2.08426 D9 -2.05504 0.00469 -0.02322 0.00000 -0.02194 -2.07698 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -2.05805 0.00371 -0.02726 0.00000 -0.02621 -2.08426 D12 2.05504 -0.00469 0.02322 0.00000 0.02194 2.07698 Item Value Threshold Converged? Maximum Force 0.287342 0.000450 NO RMS Force 0.098877 0.000300 NO Maximum Displacement 0.532514 0.001800 NO RMS Displacement 0.134519 0.001200 NO Predicted change in Energy=-9.764950D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.087958 -0.556779 0.000000 2 13 0 -1.087958 0.556779 0.000000 3 17 0 0.000000 0.000000 1.609834 4 17 0 0.000000 0.000000 -1.609834 5 35 0 3.165624 0.529368 0.000000 6 35 0 -3.165624 -0.529368 0.000000 7 17 0 -1.379789 2.704871 0.000000 8 17 0 1.379789 -2.704871 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.444305 0.000000 3 Cl 2.021193 2.021193 0.000000 4 Cl 2.021193 2.021193 3.219668 0.000000 5 Br 2.344442 4.253670 3.590678 3.590678 0.000000 6 Br 4.253670 2.344442 3.590678 3.590678 6.419160 7 Cl 4.090004 2.167824 3.436816 3.436816 5.039205 8 Cl 2.167824 4.090004 3.436816 3.436816 3.694523 6 7 8 6 Br 0.000000 7 Cl 3.694523 0.000000 8 Cl 5.039205 6.072937 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.222152 0.000000 2 13 0 0.000000 -1.222152 0.000000 3 17 0 0.000000 0.000000 1.609834 4 17 0 0.000000 0.000000 -1.609834 5 35 0 -1.913414 2.576868 0.000000 6 35 0 1.913414 -2.576868 0.000000 7 17 0 -1.779278 -2.460551 0.000000 8 17 0 1.779278 2.460551 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6709869 0.2577562 0.2149289 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 880.7822044102 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 706 LenP2D= 4391. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.60D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hb3017\3rdyearlab\hb3017_al2cl4br2bridge_gen_C2h_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 0.002728 Ang= 0.31 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (BU) (AG) (AG) (AU) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (AU) (BG) (BU) (BU) (AG) (AG) (AU) (BU) (AG) (BU) (AG) (AG) (BU) (BG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AU) (BG) (BU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=37730512. 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) = -2352.31746602 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0092 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 706 LenP2D= 4391. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.145985055 -0.078120693 0.000000000 2 13 -0.145985055 0.078120693 0.000000000 3 17 0.000000000 0.000000000 0.095960682 4 17 0.000000000 0.000000000 -0.095960682 5 35 -0.010915658 -0.001304543 0.000000000 6 35 0.010915658 0.001304543 0.000000000 7 17 0.006628676 -0.014441928 0.000000000 8 17 -0.006628676 0.014441928 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.145985055 RMS 0.055524990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081733842 RMS 0.033271504 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 2.019 exceeds DXMaxT= 0.505 scaled by 0.500 Quartic linear search produced a step of 0.99981. Iteration 1 RMS(Cart)= 0.09450996 RMS(Int)= 0.09278587 Iteration 2 RMS(Cart)= 0.05904438 RMS(Int)= 0.02413758 Iteration 3 RMS(Cart)= 0.02138997 RMS(Int)= 0.00107317 Iteration 4 RMS(Cart)= 0.00000551 RMS(Int)= 0.00107317 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00107317 ClnCor: largest displacement from symmetrization is 1.06D-08 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.81950 0.08173 0.47728 0.00000 0.47728 4.29678 R2 3.81950 0.08173 0.47728 0.00000 0.47728 4.29678 R3 4.43035 -0.01027 -0.04549 0.00000 -0.04549 4.38486 R4 4.09659 -0.01521 -0.07155 0.00000 -0.07155 4.02504 R5 3.81950 0.08173 0.47728 0.00000 0.47728 4.29678 R6 3.81950 0.08173 0.47728 0.00000 0.47728 4.29678 R7 4.43035 -0.01027 -0.04549 0.00000 -0.04549 4.38486 R8 4.09659 -0.01521 -0.07155 0.00000 -0.07155 4.02504 A1 1.84289 -0.04604 0.14400 0.00000 0.14405 1.98695 A2 1.92773 0.00944 -0.03368 0.00000 -0.03458 1.89315 A3 1.92349 0.00888 -0.03591 0.00000 -0.03631 1.88718 A4 1.92773 0.00944 -0.03368 0.00000 -0.03458 1.89315 A5 1.92349 0.00888 -0.03591 0.00000 -0.03631 1.88718 A6 1.91747 0.00786 0.00144 0.00000 -0.00173 1.91574 A7 1.84289 -0.04604 0.14400 0.00000 0.14405 1.98695 A8 1.92773 0.00944 -0.03368 0.00000 -0.03458 1.89315 A9 1.92349 0.00888 -0.03591 0.00000 -0.03631 1.88718 A10 1.92773 0.00944 -0.03368 0.00000 -0.03458 1.89315 A11 1.92349 0.00888 -0.03591 0.00000 -0.03631 1.88718 A12 1.91747 0.00786 0.00144 0.00000 -0.00173 1.91574 A13 1.29870 0.04604 -0.14400 0.00000 -0.14405 1.15465 A14 1.29870 0.04604 -0.14400 0.00000 -0.14405 1.15465 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.08426 -0.01070 0.02620 0.00000 0.02496 2.10922 D3 -2.07698 0.01130 -0.02194 0.00000 -0.02044 -2.09741 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.08426 0.01070 -0.02620 0.00000 -0.02496 -2.10922 D6 2.07698 -0.01130 0.02194 0.00000 0.02044 2.09741 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.08426 -0.01070 0.02620 0.00000 0.02496 2.10922 D9 -2.07698 0.01130 -0.02194 0.00000 -0.02044 -2.09741 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -2.08426 0.01070 -0.02620 0.00000 -0.02496 -2.10922 D12 2.07698 -0.01130 0.02194 0.00000 0.02044 2.09741 Item Value Threshold Converged? Maximum Force 0.081734 0.000450 NO RMS Force 0.033272 0.000300 NO Maximum Displacement 0.558240 0.001800 NO RMS Displacement 0.136871 0.001200 NO Predicted change in Energy=-7.990769D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.105282 -0.564248 0.000000 2 13 0 -1.105282 0.564248 0.000000 3 17 0 0.000000 0.000000 1.905242 4 17 0 0.000000 0.000000 -1.905242 5 35 0 3.163964 0.506238 0.000000 6 35 0 -3.163964 -0.506238 0.000000 7 17 0 -1.391034 2.674954 0.000000 8 17 0 1.391034 -2.674954 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.481954 0.000000 3 Cl 2.273757 2.273757 0.000000 4 Cl 2.273757 2.273757 3.810484 0.000000 5 Br 2.320368 4.269640 3.727853 3.727853 0.000000 6 Br 4.269640 2.320368 3.727853 3.727853 6.408414 7 Cl 4.089501 2.129961 3.566553 3.566553 5.044931 8 Cl 2.129961 4.089501 3.566553 3.566553 3.641876 6 7 8 6 Br 0.000000 7 Cl 3.641876 0.000000 8 Cl 5.044931 6.030042 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.240977 0.000000 2 13 0 0.000000 -1.240977 0.000000 3 17 0 0.000000 0.000000 1.905242 4 17 0 0.000000 0.000000 -1.905242 5 35 0 -1.889475 2.587823 0.000000 6 35 0 1.889475 -2.587823 0.000000 7 17 0 -1.749985 -2.455179 0.000000 8 17 0 1.749985 2.455179 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6234989 0.2481545 0.2160327 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 841.0150644769 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 706 LenP2D= 4317. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.77D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hb3017\3rdyearlab\hb3017_al2cl4br2bridge_gen_C2h_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001709 Ang= 0.20 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (BU) (AG) (AG) (AU) (AG) (BU) (AU) (AG) (BU) (BG) (BU) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (AU) (BG) (BU) (BU) (AG) (AG) (AU) (BU) (AG) (BU) (AG) (AG) (BU) (BG) (AU) (BU) (BG) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (BU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=37730512. 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) = -2352.35760281 A.U. after 13 cycles NFock= 13 Conv=0.48D-08 -V/T= 2.0096 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 706 LenP2D= 4317. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.076859969 -0.038927626 0.000000000 2 13 -0.076859969 0.038927626 0.000000000 3 17 0.000000000 0.000000000 -0.020651326 4 17 0.000000000 0.000000000 0.020651326 5 35 -0.009428744 0.002253267 0.000000000 6 35 0.009428744 -0.002253267 0.000000000 7 17 0.008130908 -0.006794526 0.000000000 8 17 -0.008130908 0.006794526 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.076859969 RMS 0.025909374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061316658 RMS 0.023603495 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. Eigenvalues --- 0.08882 0.08887 0.10118 0.13149 0.14436 Eigenvalues --- 0.16580 0.17111 0.17303 0.18527 0.18827 Eigenvalues --- 0.21417 0.21417 0.21455 0.21455 0.27578 Eigenvalues --- 2.17864 2.72677 2.84060 RFO step: Lambda=-6.13022844D-02 EMin= 8.88201684D-02 Quartic linear search produced a step of -0.23414. Iteration 1 RMS(Cart)= 0.12880187 RMS(Int)= 0.01025628 Iteration 2 RMS(Cart)= 0.01295503 RMS(Int)= 0.00177540 Iteration 3 RMS(Cart)= 0.00009886 RMS(Int)= 0.00177413 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00177413 ClnCor: largest displacement from symmetrization is 2.39D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29678 0.00947 -0.11175 0.05145 -0.06030 4.23648 R2 4.29678 0.00947 -0.11175 0.05145 -0.06030 4.23648 R3 4.38486 -0.00732 0.01065 -0.05185 -0.04120 4.34366 R4 4.02504 -0.00783 0.01675 -0.04188 -0.02513 3.99991 R5 4.29678 0.00947 -0.11175 0.05145 -0.06030 4.23648 R6 4.29678 0.00947 -0.11175 0.05145 -0.06030 4.23648 R7 4.38486 -0.00732 0.01065 -0.05185 -0.04120 4.34366 R8 4.02504 -0.00783 0.01675 -0.04188 -0.02513 3.99991 A1 1.98695 -0.06132 -0.03373 -0.18731 -0.22235 1.76459 A2 1.89315 0.01283 0.00810 0.03382 0.03901 1.93216 A3 1.88718 0.01228 0.00850 0.03168 0.03707 1.92425 A4 1.89315 0.01283 0.00810 0.03382 0.03901 1.93216 A5 1.88718 0.01228 0.00850 0.03168 0.03707 1.92425 A6 1.91574 0.01281 0.00040 0.06294 0.05965 1.97539 A7 1.98695 -0.06132 -0.03373 -0.18731 -0.22235 1.76459 A8 1.89315 0.01283 0.00810 0.03382 0.03901 1.93216 A9 1.88718 0.01228 0.00850 0.03168 0.03707 1.92425 A10 1.89315 0.01283 0.00810 0.03382 0.03901 1.93216 A11 1.88718 0.01228 0.00850 0.03168 0.03707 1.92425 A12 1.91574 0.01281 0.00040 0.06294 0.05965 1.97539 A13 1.15465 0.06132 0.03373 0.18731 0.22235 1.37700 A14 1.15465 0.06132 0.03373 0.18731 0.22235 1.37700 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.10922 -0.01454 -0.00584 -0.05509 -0.06116 2.04806 D3 -2.09741 0.01483 0.00478 0.05678 0.06166 -2.03576 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.10922 0.01454 0.00584 0.05509 0.06116 -2.04806 D6 2.09741 -0.01483 -0.00478 -0.05678 -0.06166 2.03576 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.10922 -0.01454 -0.00584 -0.05509 -0.06116 2.04806 D9 -2.09741 0.01483 0.00478 0.05678 0.06166 -2.03576 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -2.10922 0.01454 0.00584 0.05509 0.06116 -2.04806 D12 2.09741 -0.01483 -0.00478 -0.05678 -0.06166 2.03576 Item Value Threshold Converged? Maximum Force 0.061317 0.000450 NO RMS Force 0.023603 0.000300 NO Maximum Displacement 0.328976 0.001800 NO RMS Displacement 0.140014 0.001200 NO Predicted change in Energy=-3.756453D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.269051 -0.646909 0.000000 2 13 0 -1.269051 0.646909 0.000000 3 17 0 0.000000 0.000000 1.731155 4 17 0 0.000000 0.000000 -1.731155 5 35 0 3.275917 0.473757 0.000000 6 35 0 -3.275917 -0.473757 0.000000 7 17 0 -1.490243 2.751984 0.000000 8 17 0 1.490243 -2.751984 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.848847 0.000000 3 Cl 2.241848 2.241848 0.000000 4 Cl 2.241848 2.241848 3.462310 0.000000 5 Br 2.298566 4.548266 3.735369 3.735369 0.000000 6 Br 4.548266 2.298566 3.735369 3.735369 6.619994 7 Cl 4.377920 2.116664 3.576470 3.576470 5.282670 8 Cl 2.116664 4.377920 3.576470 3.576470 3.687009 6 7 8 6 Br 0.000000 7 Cl 3.687009 0.000000 8 Cl 5.282670 6.259151 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.424423 0.000000 2 13 0 0.000000 -1.424423 0.000000 3 17 0 0.000000 0.000000 1.731155 4 17 0 0.000000 0.000000 -1.731155 5 35 0 -1.909856 2.703430 0.000000 6 35 0 1.909856 -2.703430 0.000000 7 17 0 -1.775003 -2.577519 0.000000 8 17 0 1.775003 2.577519 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6382751 0.2349341 0.2002494 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 836.0565858218 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4273. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 3.25D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hb3017\3rdyearlab\hb3017_al2cl4br2bridge_gen_C2h_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 0.002889 Ang= 0.33 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (BU) (AG) (AG) (AU) (AG) (BU) (AU) (AG) (BG) (BU) (BU) (BG) (AG) (BU) (BU) (BG) (AU) (AG) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (AU) (BU) (AG) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (BG) (AG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (BU) (AG) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=37730512. 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) = -2352.40161293 A.U. after 11 cycles NFock= 11 Conv=0.78D-08 -V/T= 2.0096 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4273. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.038293894 -0.020186861 0.000000000 2 13 -0.038293894 0.020186861 0.000000000 3 17 0.000000000 0.000000000 -0.003048970 4 17 0.000000000 0.000000000 0.003048970 5 35 -0.005088752 0.001756863 0.000000000 6 35 0.005088752 -0.001756863 0.000000000 7 17 0.005094378 -0.004454548 0.000000000 8 17 -0.005094378 0.004454548 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.038293894 RMS 0.012773689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023808558 RMS 0.009877741 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 DE= -4.40D-02 DEPred=-3.76D-02 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 5.16D-01 DXNew= 8.4853D-01 1.5468D+00 Trust test= 1.17D+00 RLast= 5.16D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08882 0.08911 0.10118 0.12620 0.14474 Eigenvalues --- 0.16411 0.17111 0.17801 0.18361 0.19496 Eigenvalues --- 0.19776 0.19776 0.19818 0.19818 0.25454 Eigenvalues --- 2.37734 2.65886 2.84060 RFO step: Lambda=-2.70474690D-03 EMin= 8.88201684D-02 Quartic linear search produced a step of 1.03991. Iteration 1 RMS(Cart)= 0.11344516 RMS(Int)= 0.01280135 Iteration 2 RMS(Cart)= 0.01672924 RMS(Int)= 0.00472791 Iteration 3 RMS(Cart)= 0.00014102 RMS(Int)= 0.00472640 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00472640 ClnCor: largest displacement from symmetrization is 1.34D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23648 0.00880 -0.06271 0.03126 -0.03145 4.20503 R2 4.23648 0.00880 -0.06271 0.03126 -0.03145 4.20503 R3 4.34366 -0.00358 -0.04285 -0.02680 -0.06964 4.27402 R4 3.99991 -0.00497 -0.02613 -0.02301 -0.04914 3.95077 R5 4.23648 0.00880 -0.06271 0.03126 -0.03145 4.20503 R6 4.23648 0.00880 -0.06271 0.03126 -0.03145 4.20503 R7 4.34366 -0.00358 -0.04285 -0.02680 -0.06964 4.27402 R8 3.99991 -0.00497 -0.02613 -0.02301 -0.04914 3.95077 A1 1.76459 -0.02381 -0.23123 0.00561 -0.22922 1.53537 A2 1.93216 0.00330 0.04057 -0.01393 0.01875 1.95091 A3 1.92425 0.00289 0.03855 -0.01593 0.01409 1.93834 A4 1.93216 0.00330 0.04057 -0.01393 0.01875 1.95091 A5 1.92425 0.00289 0.03855 -0.01593 0.01409 1.93834 A6 1.97539 0.00815 0.06203 0.04825 0.10154 2.07692 A7 1.76459 -0.02381 -0.23123 0.00561 -0.22922 1.53537 A8 1.93216 0.00330 0.04057 -0.01393 0.01875 1.95091 A9 1.92425 0.00289 0.03855 -0.01593 0.01409 1.93834 A10 1.93216 0.00330 0.04057 -0.01393 0.01875 1.95091 A11 1.92425 0.00289 0.03855 -0.01593 0.01409 1.93834 A12 1.97539 0.00815 0.06203 0.04825 0.10154 2.07692 A13 1.37700 0.02381 0.23123 -0.00561 0.22922 1.60622 A14 1.37700 0.02381 0.23123 -0.00561 0.22922 1.60622 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 2.04806 -0.00739 -0.06360 -0.01883 -0.08136 1.96669 D3 -2.03576 0.00770 0.06412 0.02175 0.08420 -1.95156 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.04806 0.00739 0.06360 0.01883 0.08136 -1.96669 D6 2.03576 -0.00770 -0.06412 -0.02175 -0.08420 1.95156 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.04806 -0.00739 -0.06360 -0.01883 -0.08136 1.96669 D9 -2.03576 0.00770 0.06412 0.02175 0.08420 -1.95156 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -2.04806 0.00739 0.06360 0.01883 0.08136 -1.96669 D12 2.03576 -0.00770 -0.06412 -0.02175 -0.08420 1.95156 Item Value Threshold Converged? Maximum Force 0.023809 0.000450 NO RMS Force 0.009878 0.000300 NO Maximum Displacement 0.351133 0.001800 NO RMS Displacement 0.126744 0.001200 NO Predicted change in Energy=-5.600010D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.427049 -0.725935 0.000000 2 13 0 -1.427049 0.725935 0.000000 3 17 0 0.000000 0.000000 1.545343 4 17 0 0.000000 0.000000 -1.545343 5 35 0 3.345170 0.472464 0.000000 6 35 0 -3.345170 -0.472464 0.000000 7 17 0 -1.536368 2.813734 0.000000 8 17 0 1.536368 -2.813734 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.202156 0.000000 3 Cl 2.225205 2.225205 0.000000 4 Cl 2.225205 2.225205 3.090687 0.000000 5 Br 2.261714 4.778945 3.715033 3.715033 0.000000 6 Br 4.778945 2.261714 3.715033 3.715033 6.756740 7 Cl 4.616394 2.090659 3.558877 3.558877 5.413959 8 Cl 2.090659 4.616394 3.558877 3.558877 3.751115 6 7 8 6 Br 0.000000 7 Cl 3.751115 0.000000 8 Cl 5.413959 6.411715 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.601078 0.000000 2 13 0 0.000000 -1.601078 0.000000 3 17 0 0.000000 0.000000 1.545343 4 17 0 0.000000 0.000000 -1.545343 5 35 0 -1.937823 2.767350 0.000000 6 35 0 1.937823 -2.767350 0.000000 7 17 0 -1.811300 -2.645130 0.000000 8 17 0 1.811300 2.645130 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6511542 0.2280102 0.1900944 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 837.1319289144 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4258. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.29D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hb3017\3rdyearlab\hb3017_al2cl4br2bridge_gen_C2h_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000995 Ang= 0.11 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (AU) (AG) (BU) (BG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) 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=37730512. 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) = -2352.41170352 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0095 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4258. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.011324853 -0.007809497 0.000000000 2 13 -0.011324853 0.007809497 0.000000000 3 17 0.000000000 0.000000000 0.025376454 4 17 0.000000000 0.000000000 -0.025376454 5 35 0.003328194 0.002992200 0.000000000 6 35 -0.003328194 -0.002992200 0.000000000 7 17 0.000767938 0.002203623 0.000000000 8 17 -0.000767938 -0.002203623 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.025376454 RMS 0.008459121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014409129 RMS 0.005707263 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= -1.01D-02 DEPred=-5.60D-03 R= 1.80D+00 TightC=F SS= 1.41D+00 RLast= 5.53D-01 DXNew= 1.4270D+00 1.6604D+00 Trust test= 1.80D+00 RLast= 5.53D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08882 0.08988 0.10118 0.11561 0.15488 Eigenvalues --- 0.16199 0.17111 0.17848 0.17848 0.17894 Eigenvalues --- 0.17894 0.18007 0.20146 0.20423 0.24537 Eigenvalues --- 2.53224 2.56012 2.84060 RFO step: Lambda=-4.54548543D-03 EMin= 8.88201684D-02 Quartic linear search produced a step of -0.23387. Iteration 1 RMS(Cart)= 0.03228831 RMS(Int)= 0.00083102 Iteration 2 RMS(Cart)= 0.00091084 RMS(Int)= 0.00067375 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00067375 ClnCor: largest displacement from symmetrization is 6.50D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.20503 0.01441 0.00736 0.07812 0.08548 4.29051 R2 4.20503 0.01441 0.00736 0.07812 0.08548 4.29051 R3 4.27402 0.00441 0.01629 0.01782 0.03411 4.30813 R4 3.95077 0.00216 0.01149 -0.00657 0.00492 3.95569 R5 4.20503 0.01441 0.00736 0.07812 0.08548 4.29051 R6 4.20503 0.01441 0.00736 0.07812 0.08548 4.29051 R7 4.27402 0.00441 0.01629 0.01782 0.03411 4.30813 R8 3.95077 0.00216 0.01149 -0.00657 0.00492 3.95569 A1 1.53537 0.00692 0.05361 -0.00830 0.04592 1.58129 A2 1.95091 -0.00190 -0.00439 -0.00677 -0.01005 1.94086 A3 1.93834 -0.00189 -0.00330 -0.00799 -0.01005 1.92829 A4 1.95091 -0.00190 -0.00439 -0.00677 -0.01005 1.94086 A5 1.93834 -0.00189 -0.00330 -0.00799 -0.01005 1.92829 A6 2.07692 0.00176 -0.02375 0.02688 0.00391 2.08083 A7 1.53537 0.00692 0.05361 -0.00830 0.04592 1.58129 A8 1.95091 -0.00190 -0.00439 -0.00677 -0.01005 1.94086 A9 1.93834 -0.00189 -0.00330 -0.00799 -0.01005 1.92829 A10 1.95091 -0.00190 -0.00439 -0.00677 -0.01005 1.94086 A11 1.93834 -0.00189 -0.00330 -0.00799 -0.01005 1.92829 A12 2.07692 0.00176 -0.02375 0.02688 0.00391 2.08083 A13 1.60622 -0.00692 -0.05361 0.00830 -0.04592 1.56030 A14 1.60622 -0.00692 -0.05361 0.00830 -0.04592 1.56030 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.96669 0.00059 0.01903 -0.01169 0.00694 1.97363 D3 -1.95156 -0.00051 -0.01969 0.01286 -0.00631 -1.95787 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.96669 -0.00059 -0.01903 0.01169 -0.00694 -1.97363 D6 1.95156 0.00051 0.01969 -0.01286 0.00631 1.95787 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.96669 0.00059 0.01903 -0.01169 0.00694 1.97363 D9 -1.95156 -0.00051 -0.01969 0.01286 -0.00631 -1.95787 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.96669 -0.00059 -0.01903 0.01169 -0.00694 -1.97363 D12 1.95156 0.00051 0.01969 -0.01286 0.00631 1.95787 Item Value Threshold Converged? Maximum Force 0.014409 0.000450 NO RMS Force 0.005707 0.000300 NO Maximum Displacement 0.129446 0.001800 NO RMS Displacement 0.032625 0.001200 NO Predicted change in Energy=-3.457352D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.422801 -0.725283 0.000000 2 13 0 -1.422801 0.725283 0.000000 3 17 0 0.000000 0.000000 1.613843 4 17 0 0.000000 0.000000 -1.613843 5 35 0 3.355176 0.484364 0.000000 6 35 0 -3.355176 -0.484364 0.000000 7 17 0 -1.525904 2.816005 0.000000 8 17 0 1.525904 -2.816005 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.193994 0.000000 3 Cl 2.270438 2.270438 0.000000 4 Cl 2.270438 2.270438 3.227687 0.000000 5 Br 2.279763 4.784048 3.754505 3.754505 0.000000 6 Br 4.784048 2.279763 3.754505 3.754505 6.779916 7 Cl 4.608208 2.093263 3.586469 3.586469 5.409389 8 Cl 2.093263 4.608208 3.586469 3.586469 3.773417 6 7 8 6 Br 0.000000 7 Cl 3.773417 0.000000 8 Cl 5.409389 6.405706 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.596997 0.000000 2 13 0 0.000000 -1.596997 0.000000 3 17 0 0.000000 0.000000 1.613843 4 17 0 0.000000 0.000000 -1.613843 5 35 0 -1.955300 2.769227 0.000000 6 35 0 1.955300 -2.769227 0.000000 7 17 0 -1.815848 -2.638364 0.000000 8 17 0 1.815848 2.638364 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6355024 0.2258215 0.1893587 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 828.3022819283 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4241. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.27D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hb3017\3rdyearlab\hb3017_al2cl4br2bridge_gen_C2h_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000947 Ang= -0.11 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AG) (AU) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) 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=37730512. 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) = -2352.41566144 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0096 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4241. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.007901243 -0.002700739 0.000000000 2 13 -0.007901243 0.002700739 0.000000000 3 17 0.000000000 0.000000000 0.005862080 4 17 0.000000000 0.000000000 -0.005862080 5 35 -0.001184855 0.000430275 0.000000000 6 35 0.001184855 -0.000430275 0.000000000 7 17 0.000995247 0.000745333 0.000000000 8 17 -0.000995247 -0.000745333 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.007901243 RMS 0.002989184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004357643 RMS 0.001677611 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 6 7 8 DE= -3.96D-03 DEPred=-3.46D-03 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 2.03D-01 DXNew= 2.4000D+00 6.0912D-01 Trust test= 1.14D+00 RLast= 2.03D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08713 0.08882 0.09788 0.10118 0.13985 Eigenvalues --- 0.15911 0.17111 0.17267 0.18208 0.18208 Eigenvalues --- 0.18256 0.18256 0.19878 0.20272 0.24488 Eigenvalues --- 2.51883 2.59149 2.84060 RFO step: Lambda=-6.67523044D-04 EMin= 8.71281793D-02 Quartic linear search produced a step of 0.29737. Iteration 1 RMS(Cart)= 0.01388586 RMS(Int)= 0.00010217 Iteration 2 RMS(Cart)= 0.00010173 RMS(Int)= 0.00002277 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002277 ClnCor: largest displacement from symmetrization is 2.20D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29051 0.00436 0.02542 0.02285 0.04827 4.33878 R2 4.29051 0.00436 0.02542 0.02285 0.04827 4.33878 R3 4.30813 -0.00077 0.01014 -0.02333 -0.01318 4.29495 R4 3.95569 0.00069 0.00146 -0.00061 0.00085 3.95655 R5 4.29051 0.00436 0.02542 0.02285 0.04827 4.33878 R6 4.29051 0.00436 0.02542 0.02285 0.04827 4.33878 R7 4.30813 -0.00077 0.01014 -0.02333 -0.01318 4.29495 R8 3.95569 0.00069 0.00146 -0.00061 0.00085 3.95655 A1 1.58129 -0.00041 0.01365 -0.01913 -0.00550 1.57579 A2 1.94086 -0.00060 -0.00299 -0.00350 -0.00653 1.93433 A3 1.92829 -0.00054 -0.00299 -0.00329 -0.00631 1.92197 A4 1.94086 -0.00060 -0.00299 -0.00350 -0.00653 1.93433 A5 1.92829 -0.00054 -0.00299 -0.00329 -0.00631 1.92197 A6 2.08083 0.00200 0.00116 0.02179 0.02292 2.10375 A7 1.58129 -0.00041 0.01365 -0.01913 -0.00550 1.57579 A8 1.94086 -0.00060 -0.00299 -0.00350 -0.00653 1.93433 A9 1.92829 -0.00054 -0.00299 -0.00329 -0.00631 1.92197 A10 1.94086 -0.00060 -0.00299 -0.00350 -0.00653 1.93433 A11 1.92829 -0.00054 -0.00299 -0.00329 -0.00631 1.92197 A12 2.08083 0.00200 0.00116 0.02179 0.02292 2.10375 A13 1.56030 0.00041 -0.01365 0.01913 0.00550 1.56580 A14 1.56030 0.00041 -0.01365 0.01913 0.00550 1.56580 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.97363 -0.00093 0.00206 -0.01257 -0.01050 1.96313 D3 -1.95787 0.00084 -0.00188 0.01189 0.01000 -1.94787 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.97363 0.00093 -0.00206 0.01257 0.01050 -1.96313 D6 1.95787 -0.00084 0.00188 -0.01189 -0.01000 1.94787 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.97363 -0.00093 0.00206 -0.01257 -0.01050 1.96313 D9 -1.95787 0.00084 -0.00188 0.01189 0.01000 -1.94787 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.97363 0.00093 -0.00206 0.01257 0.01050 -1.96313 D12 1.95787 -0.00084 0.00188 -0.01189 -0.01000 1.94787 Item Value Threshold Converged? Maximum Force 0.004358 0.000450 NO RMS Force 0.001678 0.000300 NO Maximum Displacement 0.037726 0.001800 NO RMS Displacement 0.013850 0.001200 NO Predicted change in Energy=-4.988607D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.442765 -0.735548 0.000000 2 13 0 -1.442765 0.735548 0.000000 3 17 0 0.000000 0.000000 1.627555 4 17 0 0.000000 0.000000 -1.627555 5 35 0 3.355055 0.492746 0.000000 6 35 0 -3.355055 -0.492746 0.000000 7 17 0 -1.522306 2.827751 0.000000 8 17 0 1.522306 -2.827751 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.238890 0.000000 3 Cl 2.295983 2.295983 0.000000 4 Cl 2.295983 2.295983 3.255109 0.000000 5 Br 2.272787 4.803960 3.761400 3.761400 0.000000 6 Br 4.803960 2.272787 3.761400 3.761400 6.782092 7 Cl 4.635596 2.093714 3.600351 3.600351 5.407485 8 Cl 2.093714 4.635596 3.600351 3.600351 3.792713 6 7 8 6 Br 0.000000 7 Cl 3.792713 0.000000 8 Cl 5.407485 6.422956 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.619445 0.000000 2 13 0 0.000000 -1.619445 0.000000 3 17 0 0.000000 0.000000 1.627555 4 17 0 0.000000 0.000000 -1.627555 5 35 0 -1.962847 2.765217 0.000000 6 35 0 1.962847 -2.765217 0.000000 7 17 0 -1.827818 -2.640582 0.000000 8 17 0 1.827818 2.640582 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6275006 0.2253175 0.1887273 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.9373264598 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.58D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hb3017\3rdyearlab\hb3017_al2cl4br2bridge_gen_C2h_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000440 Ang= -0.05 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) 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=37730512. 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) = -2352.41624853 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0096 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000712982 -0.000766107 0.000000000 2 13 -0.000712982 0.000766107 0.000000000 3 17 0.000000000 0.000000000 0.000069792 4 17 0.000000000 0.000000000 -0.000069792 5 35 0.000229422 0.000714621 0.000000000 6 35 -0.000229422 -0.000714621 0.000000000 7 17 0.000523802 0.000167253 0.000000000 8 17 -0.000523802 -0.000167253 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000766107 RMS 0.000404742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000993035 RMS 0.000394974 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 9 DE= -5.87D-04 DEPred=-4.99D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 2.4000D+00 3.2880D-01 Trust test= 1.18D+00 RLast= 1.10D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07251 0.08882 0.09580 0.10118 0.13424 Eigenvalues --- 0.16013 0.17111 0.17226 0.18137 0.18137 Eigenvalues --- 0.18183 0.18183 0.19975 0.20335 0.24991 Eigenvalues --- 2.53050 2.59404 2.84060 RFO step: Lambda=-3.92974223D-05 EMin= 7.25059393D-02 Quartic linear search produced a step of 0.13910. Iteration 1 RMS(Cart)= 0.00530202 RMS(Int)= 0.00001920 Iteration 2 RMS(Cart)= 0.00001451 RMS(Int)= 0.00001002 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001002 ClnCor: largest displacement from symmetrization is 3.27D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33878 0.00019 0.00671 -0.00034 0.00637 4.34515 R2 4.33878 0.00019 0.00671 -0.00034 0.00637 4.34515 R3 4.29495 0.00058 -0.00183 0.00840 0.00656 4.30151 R4 3.95655 0.00015 0.00012 0.00029 0.00041 3.95696 R5 4.33878 0.00019 0.00671 -0.00034 0.00637 4.34515 R6 4.33878 0.00019 0.00671 -0.00034 0.00637 4.34515 R7 4.29495 0.00058 -0.00183 0.00840 0.00656 4.30151 R8 3.95655 0.00015 0.00012 0.00029 0.00041 3.95696 A1 1.57579 -0.00026 -0.00076 -0.00370 -0.00447 1.57132 A2 1.93433 -0.00027 -0.00091 -0.00120 -0.00212 1.93221 A3 1.92197 -0.00028 -0.00088 -0.00134 -0.00223 1.91974 A4 1.93433 -0.00027 -0.00091 -0.00120 -0.00212 1.93221 A5 1.92197 -0.00028 -0.00088 -0.00134 -0.00223 1.91974 A6 2.10375 0.00099 0.00319 0.00600 0.00919 2.11294 A7 1.57579 -0.00026 -0.00076 -0.00370 -0.00447 1.57132 A8 1.93433 -0.00027 -0.00091 -0.00120 -0.00212 1.93221 A9 1.92197 -0.00028 -0.00088 -0.00134 -0.00223 1.91974 A10 1.93433 -0.00027 -0.00091 -0.00120 -0.00212 1.93221 A11 1.92197 -0.00028 -0.00088 -0.00134 -0.00223 1.91974 A12 2.10375 0.00099 0.00319 0.00600 0.00919 2.11294 A13 1.56580 0.00026 0.00076 0.00370 0.00447 1.57028 A14 1.56580 0.00026 0.00076 0.00370 0.00447 1.57028 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.96313 -0.00044 -0.00146 -0.00302 -0.00447 1.95867 D3 -1.94787 0.00045 0.00139 0.00311 0.00449 -1.94338 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.96313 0.00044 0.00146 0.00302 0.00447 -1.95867 D6 1.94787 -0.00045 -0.00139 -0.00311 -0.00449 1.94338 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.96313 -0.00044 -0.00146 -0.00302 -0.00447 1.95867 D9 -1.94787 0.00045 0.00139 0.00311 0.00449 -1.94338 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.96313 0.00044 0.00146 0.00302 0.00447 -1.95867 D12 1.94787 -0.00045 -0.00139 -0.00311 -0.00449 1.94338 Item Value Threshold Converged? Maximum Force 0.000993 0.000450 NO RMS Force 0.000395 0.000300 NO Maximum Displacement 0.012821 0.001800 NO RMS Displacement 0.005300 0.001200 NO Predicted change in Energy=-2.750903D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.447896 -0.738736 0.000000 2 13 0 -1.447896 0.738736 0.000000 3 17 0 0.000000 0.000000 1.626312 4 17 0 0.000000 0.000000 -1.626312 5 35 0 3.357884 0.499531 0.000000 6 35 0 -3.357884 -0.499531 0.000000 7 17 0 -1.517073 2.831526 0.000000 8 17 0 1.517073 -2.831526 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.250929 0.000000 3 Cl 2.299354 2.299354 0.000000 4 Cl 2.299354 2.299354 3.252624 0.000000 5 Br 2.276260 4.811730 3.764281 3.764281 0.000000 6 Br 4.811730 2.276260 3.764281 3.764281 6.789674 7 Cl 4.640885 2.093933 3.600547 3.600547 5.404018 8 Cl 2.093933 4.640885 3.600547 3.600547 3.805854 6 7 8 6 Br 0.000000 7 Cl 3.805854 0.000000 8 Cl 5.404018 6.424655 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.625465 0.000000 2 13 0 0.000000 -1.625465 0.000000 3 17 0 0.000000 0.000000 1.626312 4 17 0 0.000000 0.000000 -1.626312 5 35 0 -1.971042 2.764039 0.000000 6 35 0 1.971042 -2.764039 0.000000 7 17 0 -1.832731 -2.638209 0.000000 8 17 0 1.832731 2.638209 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6251273 0.2251295 0.1883407 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.2352867833 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4229. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.66D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hb3017\3rdyearlab\hb3017_al2cl4br2bridge_gen_C2h_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000473 Ang= -0.05 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=37730512. 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) = -2352.41627704 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4229. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000236560 0.000185892 0.000000000 2 13 -0.000236560 -0.000185892 0.000000000 3 17 0.000000000 0.000000000 -0.000192655 4 17 0.000000000 0.000000000 0.000192655 5 35 -0.000495219 -0.000039078 0.000000000 6 35 0.000495219 0.000039078 0.000000000 7 17 0.000237299 -0.000052832 0.000000000 8 17 -0.000237299 0.000052832 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000495219 RMS 0.000190067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000473316 RMS 0.000231929 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 Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -2.85D-05 DEPred=-2.75D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.64D-02 DXNew= 2.4000D+00 7.9141D-02 Trust test= 1.04D+00 RLast= 2.64D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05821 0.08882 0.10118 0.11798 0.13227 Eigenvalues --- 0.16103 0.17111 0.17187 0.18091 0.18091 Eigenvalues --- 0.18136 0.18136 0.20027 0.20367 0.25052 Eigenvalues --- 2.53464 2.59269 2.84060 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-4.12176539D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01698 -0.01698 Iteration 1 RMS(Cart)= 0.00270451 RMS(Int)= 0.00000245 Iteration 2 RMS(Cart)= 0.00000254 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 ClnCor: largest displacement from symmetrization is 1.47D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34515 -0.00026 0.00011 0.00014 0.00025 4.34540 R2 4.34515 -0.00026 0.00011 0.00014 0.00025 4.34540 R3 4.30151 -0.00043 0.00011 -0.00359 -0.00348 4.29803 R4 3.95696 -0.00006 0.00001 -0.00025 -0.00024 3.95672 R5 4.34515 -0.00026 0.00011 0.00014 0.00025 4.34540 R6 4.34515 -0.00026 0.00011 0.00014 0.00025 4.34540 R7 4.30151 -0.00043 0.00011 -0.00359 -0.00348 4.29803 R8 3.95696 -0.00006 0.00001 -0.00025 -0.00024 3.95672 A1 1.57132 0.00024 -0.00008 0.00017 0.00009 1.57141 A2 1.93221 -0.00022 -0.00004 -0.00127 -0.00130 1.93091 A3 1.91974 -0.00018 -0.00004 -0.00106 -0.00110 1.91864 A4 1.93221 -0.00022 -0.00004 -0.00127 -0.00130 1.93091 A5 1.91974 -0.00018 -0.00004 -0.00106 -0.00110 1.91864 A6 2.11294 0.00047 0.00016 0.00345 0.00361 2.11655 A7 1.57132 0.00024 -0.00008 0.00017 0.00009 1.57141 A8 1.93221 -0.00022 -0.00004 -0.00127 -0.00130 1.93091 A9 1.91974 -0.00018 -0.00004 -0.00106 -0.00110 1.91864 A10 1.93221 -0.00022 -0.00004 -0.00127 -0.00130 1.93091 A11 1.91974 -0.00018 -0.00004 -0.00106 -0.00110 1.91864 A12 2.11294 0.00047 0.00016 0.00345 0.00361 2.11655 A13 1.57028 -0.00024 0.00008 -0.00017 -0.00009 1.57018 A14 1.57028 -0.00024 0.00008 -0.00017 -0.00009 1.57018 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.95867 -0.00017 -0.00008 -0.00149 -0.00157 1.95710 D3 -1.94338 0.00013 0.00008 0.00122 0.00130 -1.94208 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.95867 0.00017 0.00008 0.00149 0.00157 -1.95710 D6 1.94338 -0.00013 -0.00008 -0.00122 -0.00130 1.94208 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.95867 -0.00017 -0.00008 -0.00149 -0.00157 1.95710 D9 -1.94338 0.00013 0.00008 0.00122 0.00130 -1.94208 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.95867 0.00017 0.00008 0.00149 0.00157 -1.95710 D12 1.94338 -0.00013 -0.00008 -0.00122 -0.00130 1.94208 Item Value Threshold Converged? Maximum Force 0.000473 0.000450 NO RMS Force 0.000232 0.000300 YES Maximum Displacement 0.007425 0.001800 NO RMS Displacement 0.002704 0.001200 NO Predicted change in Energy=-4.984403D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.447871 -0.738832 0.000000 2 13 0 -1.447871 0.738832 0.000000 3 17 0 0.000000 0.000000 1.626480 4 17 0 0.000000 0.000000 -1.626480 5 35 0 3.353955 0.502062 0.000000 6 35 0 -3.353955 -0.502062 0.000000 7 17 0 -1.513479 2.831610 0.000000 8 17 0 1.513479 -2.831610 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.250971 0.000000 3 Cl 2.299487 2.299487 0.000000 4 Cl 2.299487 2.299487 3.252960 0.000000 5 Br 2.274417 4.807660 3.761186 3.761186 0.000000 6 Br 4.807660 2.274417 3.761186 3.761186 6.782649 7 Cl 4.638712 2.093806 3.599176 3.599176 5.396175 8 Cl 2.093806 4.638712 3.599176 3.599176 3.807981 6 7 8 6 Br 0.000000 7 Cl 3.807981 0.000000 8 Cl 5.396175 6.421413 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.625485 0.000000 2 13 0 0.000000 -1.625485 0.000000 3 17 0 0.000000 0.000000 1.626480 4 17 0 0.000000 0.000000 -1.626480 5 35 0 -1.971676 2.759271 0.000000 6 35 0 1.971676 -2.759271 0.000000 7 17 0 -1.834282 -2.635155 0.000000 8 17 0 1.834282 2.635155 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6246022 0.2256412 0.1886562 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.4510203907 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.66D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hb3017\3rdyearlab\hb3017_al2cl4br2bridge_gen_C2h_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000184 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=37730512. 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) = -2352.41628379 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000270180 0.000067783 0.000000000 2 13 0.000270180 -0.000067783 0.000000000 3 17 0.000000000 0.000000000 -0.000177901 4 17 0.000000000 0.000000000 0.000177901 5 35 -0.000042946 0.000124034 0.000000000 6 35 0.000042946 -0.000124034 0.000000000 7 17 0.000134953 -0.000009599 0.000000000 8 17 -0.000134953 0.000009599 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270180 RMS 0.000109838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263919 RMS 0.000145724 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 6 7 8 9 10 11 DE= -6.75D-06 DEPred=-4.98D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 8.88D-03 DXNew= 2.4000D+00 2.6643D-02 Trust test= 1.35D+00 RLast= 8.88D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05734 0.08882 0.10118 0.11458 0.13606 Eigenvalues --- 0.15720 0.16659 0.17111 0.17673 0.18088 Eigenvalues --- 0.18088 0.18132 0.18132 0.20037 0.20374 Eigenvalues --- 2.53500 2.59276 2.84060 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-2.10887820D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.54640 -0.51631 -0.03009 Iteration 1 RMS(Cart)= 0.00347856 RMS(Int)= 0.00000231 Iteration 2 RMS(Cart)= 0.00000231 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 ClnCor: largest displacement from symmetrization is 1.46D-08 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34540 -0.00024 0.00033 -0.00180 -0.00147 4.34393 R2 4.34540 -0.00024 0.00033 -0.00180 -0.00147 4.34393 R3 4.29803 0.00003 -0.00170 0.00150 -0.00021 4.29782 R4 3.95672 -0.00002 -0.00012 0.00015 0.00003 3.95675 R5 4.34540 -0.00024 0.00033 -0.00180 -0.00147 4.34393 R6 4.34540 -0.00024 0.00033 -0.00180 -0.00147 4.34393 R7 4.29803 0.00003 -0.00170 0.00150 -0.00021 4.29782 R8 3.95672 -0.00002 -0.00012 0.00015 0.00003 3.95675 A1 1.57141 0.00022 -0.00009 0.00122 0.00113 1.57254 A2 1.93091 -0.00013 -0.00078 -0.00072 -0.00150 1.92941 A3 1.91864 -0.00012 -0.00067 -0.00060 -0.00127 1.91738 A4 1.93091 -0.00013 -0.00078 -0.00072 -0.00150 1.92941 A5 1.91864 -0.00012 -0.00067 -0.00060 -0.00127 1.91738 A6 2.11655 0.00026 0.00225 0.00133 0.00358 2.12013 A7 1.57141 0.00022 -0.00009 0.00122 0.00113 1.57254 A8 1.93091 -0.00013 -0.00078 -0.00072 -0.00150 1.92941 A9 1.91864 -0.00012 -0.00067 -0.00060 -0.00127 1.91738 A10 1.93091 -0.00013 -0.00078 -0.00072 -0.00150 1.92941 A11 1.91864 -0.00012 -0.00067 -0.00060 -0.00127 1.91738 A12 2.11655 0.00026 0.00225 0.00133 0.00358 2.12013 A13 1.57018 -0.00022 0.00009 -0.00122 -0.00113 1.56905 A14 1.57018 -0.00022 0.00009 -0.00122 -0.00113 1.56905 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.95710 -0.00008 -0.00099 -0.00040 -0.00139 1.95571 D3 -1.94208 0.00006 0.00085 0.00026 0.00110 -1.94098 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.95710 0.00008 0.00099 0.00040 0.00139 -1.95571 D6 1.94208 -0.00006 -0.00085 -0.00026 -0.00110 1.94098 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.95710 -0.00008 -0.00099 -0.00040 -0.00139 1.95571 D9 -1.94208 0.00006 0.00085 0.00026 0.00110 -1.94098 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.95710 0.00008 0.00099 0.00040 0.00139 -1.95571 D12 1.94208 -0.00006 -0.00085 -0.00026 -0.00110 1.94098 Item Value Threshold Converged? Maximum Force 0.000264 0.000450 YES RMS Force 0.000146 0.000300 YES Maximum Displacement 0.009754 0.001800 NO RMS Displacement 0.003479 0.001200 NO Predicted change in Energy=-3.209769D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.446438 -0.738406 0.000000 2 13 0 -1.446438 0.738406 0.000000 3 17 0 0.000000 0.000000 1.626848 4 17 0 0.000000 0.000000 -1.626848 5 35 0 3.350195 0.505854 0.000000 6 35 0 -3.350195 -0.505854 0.000000 7 17 0 -1.508317 2.831312 0.000000 8 17 0 1.508317 -2.831312 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.248031 0.000000 3 Cl 2.298708 2.298708 0.000000 4 Cl 2.298708 2.298708 3.253695 0.000000 5 Br 2.274308 4.802267 3.758501 3.758501 0.000000 6 Br 4.802267 2.274308 3.758501 3.758501 6.776340 7 Cl 4.633947 2.093821 3.596941 3.596941 5.386362 8 Cl 2.093821 4.633947 3.596941 3.596941 3.811718 6 7 8 6 Br 0.000000 7 Cl 3.811718 0.000000 8 Cl 5.386362 6.416027 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.624015 0.000000 2 13 0 0.000000 -1.624015 0.000000 3 17 0 0.000000 0.000000 1.626848 4 17 0 0.000000 0.000000 -1.626848 5 35 0 -1.973806 2.753868 0.000000 6 35 0 1.973806 -2.753868 0.000000 7 17 0 -1.835923 -2.630730 0.000000 8 17 0 1.835923 2.630730 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6239294 0.2262014 0.1889978 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.7969311298 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.63D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hb3017\3rdyearlab\hb3017_al2cl4br2bridge_gen_C2h_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000300 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=37730512. 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) = -2352.41628770 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000211254 0.000015747 0.000000000 2 13 0.000211254 -0.000015747 0.000000000 3 17 0.000000000 0.000000000 -0.000060034 4 17 0.000000000 0.000000000 0.000060034 5 35 0.000046569 0.000048148 0.000000000 6 35 -0.000046569 -0.000048148 0.000000000 7 17 0.000019293 -0.000012388 0.000000000 8 17 -0.000019293 0.000012388 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211254 RMS 0.000066766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095219 RMS 0.000051082 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 6 7 8 9 10 11 12 DE= -3.91D-06 DEPred=-3.21D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 8.22D-03 DXNew= 2.4000D+00 2.4651D-02 Trust test= 1.22D+00 RLast= 8.22D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05971 0.08848 0.08882 0.10118 0.13847 Eigenvalues --- 0.14228 0.16197 0.17111 0.17508 0.18093 Eigenvalues --- 0.18093 0.18136 0.18136 0.20039 0.20376 Eigenvalues --- 2.53459 2.59311 2.84060 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-2.80394316D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.54776 -0.84070 0.23939 0.05355 Iteration 1 RMS(Cart)= 0.00112981 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000087 ClnCor: largest displacement from symmetrization is 4.65D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34393 -0.00009 -0.00122 0.00006 -0.00116 4.34277 R2 4.34393 -0.00009 -0.00122 0.00006 -0.00116 4.34277 R3 4.29782 0.00007 0.00055 0.00002 0.00058 4.29839 R4 3.95675 -0.00001 0.00006 -0.00010 -0.00004 3.95671 R5 4.34393 -0.00009 -0.00122 0.00006 -0.00116 4.34277 R6 4.34393 -0.00009 -0.00122 0.00006 -0.00116 4.34277 R7 4.29782 0.00007 0.00055 0.00002 0.00058 4.29839 R8 3.95675 -0.00001 0.00006 -0.00010 -0.00004 3.95671 A1 1.57254 0.00010 0.00083 0.00005 0.00088 1.57342 A2 1.92941 -0.00003 -0.00033 -0.00003 -0.00036 1.92905 A3 1.91738 -0.00003 -0.00025 0.00001 -0.00024 1.91713 A4 1.92941 -0.00003 -0.00033 -0.00003 -0.00036 1.92905 A5 1.91738 -0.00003 -0.00025 0.00001 -0.00024 1.91713 A6 2.12013 0.00004 0.00041 0.00001 0.00042 2.12055 A7 1.57254 0.00010 0.00083 0.00005 0.00088 1.57342 A8 1.92941 -0.00003 -0.00033 -0.00003 -0.00036 1.92905 A9 1.91738 -0.00003 -0.00025 0.00001 -0.00024 1.91713 A10 1.92941 -0.00003 -0.00033 -0.00003 -0.00036 1.92905 A11 1.91738 -0.00003 -0.00025 0.00001 -0.00024 1.91713 A12 2.12013 0.00004 0.00041 0.00001 0.00042 2.12055 A13 1.56905 -0.00010 -0.00083 -0.00005 -0.00088 1.56817 A14 1.56905 -0.00010 -0.00083 -0.00005 -0.00088 1.56817 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.95571 0.00000 -0.00006 -0.00002 -0.00008 1.95562 D3 -1.94098 -0.00001 -0.00002 -0.00003 -0.00005 -1.94103 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.95571 0.00000 0.00006 0.00002 0.00008 -1.95562 D6 1.94098 0.00001 0.00002 0.00003 0.00005 1.94103 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.95571 0.00000 -0.00006 -0.00002 -0.00008 1.95562 D9 -1.94098 -0.00001 -0.00002 -0.00003 -0.00005 -1.94103 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.95571 0.00000 0.00006 0.00002 0.00008 -1.95562 D12 1.94098 0.00001 0.00002 0.00003 0.00005 1.94103 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.002864 0.001800 NO RMS Displacement 0.001130 0.001200 YES Predicted change in Energy=-4.456054D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.445353 -0.737993 0.000000 2 13 0 -1.445353 0.737993 0.000000 3 17 0 0.000000 0.000000 1.627131 4 17 0 0.000000 0.000000 -1.627131 5 35 0 3.349099 0.506841 0.000000 6 35 0 -3.349099 -0.506841 0.000000 7 17 0 -1.506802 2.830893 0.000000 8 17 0 1.506802 -2.830893 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245723 0.000000 3 Cl 2.298094 2.298094 0.000000 4 Cl 2.298094 2.298094 3.254262 0.000000 5 Br 2.274612 4.800021 3.757780 3.757780 0.000000 6 Br 4.800021 2.274612 3.757780 3.757780 6.774467 7 Cl 4.631649 2.093802 3.596104 3.596104 5.383399 8 Cl 2.093802 4.631649 3.596104 3.596104 3.812418 6 7 8 6 Br 0.000000 7 Cl 3.812418 0.000000 8 Cl 5.383399 6.413862 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622862 0.000000 2 13 0 0.000000 -1.622862 0.000000 3 17 0 0.000000 0.000000 1.627131 4 17 0 0.000000 0.000000 -1.627131 5 35 0 -1.974399 2.752290 0.000000 6 35 0 1.974399 -2.752290 0.000000 7 17 0 -1.836035 -2.629331 0.000000 8 17 0 1.836035 2.629331 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6238344 0.2263720 0.1891173 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.9608189104 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.62D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\hb3017\3rdyearlab\hb3017_al2cl4br2bridge_gen_C2h_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000096 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=37730512. 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) = -2352.41628816 A.U. after 7 cycles NFock= 7 Conv=0.18D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000004721 -0.000009555 0.000000000 2 13 0.000004721 0.000009555 0.000000000 3 17 0.000000000 0.000000000 0.000001388 4 17 0.000000000 0.000000000 -0.000001388 5 35 -0.000000293 -0.000002913 0.000000000 6 35 0.000000293 0.000002913 0.000000000 7 17 0.000001042 0.000001022 0.000000000 8 17 -0.000001042 -0.000001022 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009555 RMS 0.000003243 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000003677 RMS 0.000002113 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 6 7 8 9 10 11 12 13 DE= -4.63D-07 DEPred=-4.46D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 3.21D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05877 0.08622 0.08882 0.10118 0.13601 Eigenvalues --- 0.14053 0.16301 0.17111 0.17501 0.18100 Eigenvalues --- 0.18100 0.18143 0.18143 0.20035 0.20374 Eigenvalues --- 2.53402 2.59339 2.84060 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.09417 -0.14656 0.08001 -0.02306 -0.00457 Iteration 1 RMS(Cart)= 0.00002022 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 7.39D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34277 0.00000 0.00000 0.00000 0.00000 4.34277 R2 4.34277 0.00000 0.00000 0.00000 0.00000 4.34277 R3 4.29839 0.00000 0.00000 0.00000 0.00000 4.29840 R4 3.95671 0.00000 -0.00001 0.00000 -0.00001 3.95671 R5 4.34277 0.00000 0.00000 0.00000 0.00000 4.34277 R6 4.34277 0.00000 0.00000 0.00000 0.00000 4.34277 R7 4.29839 0.00000 0.00000 0.00000 0.00000 4.29840 R8 3.95671 0.00000 -0.00001 0.00000 -0.00001 3.95671 A1 1.57342 0.00000 0.00001 0.00000 0.00001 1.57343 A2 1.92905 0.00000 0.00000 -0.00002 -0.00002 1.92904 A3 1.91713 0.00000 0.00000 0.00002 0.00002 1.91715 A4 1.92905 0.00000 0.00000 -0.00002 -0.00002 1.92904 A5 1.91713 0.00000 0.00000 0.00002 0.00002 1.91715 A6 2.12055 0.00000 -0.00001 0.00000 -0.00001 2.12054 A7 1.57342 0.00000 0.00001 0.00000 0.00001 1.57343 A8 1.92905 0.00000 0.00000 -0.00002 -0.00002 1.92904 A9 1.91713 0.00000 0.00000 0.00002 0.00002 1.91715 A10 1.92905 0.00000 0.00000 -0.00002 -0.00002 1.92904 A11 1.91713 0.00000 0.00000 0.00002 0.00002 1.91715 A12 2.12055 0.00000 -0.00001 0.00000 -0.00001 2.12054 A13 1.56817 0.00000 -0.00001 0.00000 -0.00001 1.56816 A14 1.56817 0.00000 -0.00001 0.00000 -0.00001 1.56816 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.95562 0.00000 0.00000 -0.00002 -0.00002 1.95561 D3 -1.94103 0.00000 -0.00001 -0.00002 -0.00003 -1.94105 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.95562 0.00000 0.00000 0.00002 0.00002 -1.95561 D6 1.94103 0.00000 0.00001 0.00002 0.00003 1.94105 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.95562 0.00000 0.00000 -0.00002 -0.00002 1.95561 D9 -1.94103 0.00000 -0.00001 -0.00002 -0.00003 -1.94105 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.95562 0.00000 0.00000 0.00002 0.00002 -1.95561 D12 1.94103 0.00000 0.00001 0.00002 0.00003 1.94105 Item Value Threshold Converged? Maximum Force 0.000004 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000047 0.001800 YES RMS Displacement 0.000020 0.001200 YES Predicted change in Energy=-4.707348D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2981 -DE/DX = 0.0 ! ! R2 R(1,4) 2.2981 -DE/DX = 0.0 ! ! R3 R(1,5) 2.2746 -DE/DX = 0.0 ! ! R4 R(1,8) 2.0938 -DE/DX = 0.0 ! ! R5 R(2,3) 2.2981 -DE/DX = 0.0 ! ! R6 R(2,4) 2.2981 -DE/DX = 0.0 ! ! R7 R(2,6) 2.2746 -DE/DX = 0.0 ! ! R8 R(2,7) 2.0938 -DE/DX = 0.0 ! ! A1 A(3,1,4) 90.1505 -DE/DX = 0.0 ! ! A2 A(3,1,5) 110.5266 -DE/DX = 0.0 ! ! A3 A(3,1,8) 109.8435 -DE/DX = 0.0 ! ! A4 A(4,1,5) 110.5266 -DE/DX = 0.0 ! ! A5 A(4,1,8) 109.8435 -DE/DX = 0.0 ! ! A6 A(5,1,8) 121.4984 -DE/DX = 0.0 ! ! A7 A(3,2,4) 90.1505 -DE/DX = 0.0 ! ! A8 A(3,2,6) 110.5266 -DE/DX = 0.0 ! ! A9 A(3,2,7) 109.8435 -DE/DX = 0.0 ! ! A10 A(4,2,6) 110.5266 -DE/DX = 0.0 ! ! A11 A(4,2,7) 109.8435 -DE/DX = 0.0 ! ! A12 A(6,2,7) 121.4984 -DE/DX = 0.0 ! ! A13 A(1,3,2) 89.8495 -DE/DX = 0.0 ! ! A14 A(1,4,2) 89.8495 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,3,2) 112.049 -DE/DX = 0.0 ! ! D3 D(8,1,3,2) -111.2126 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) 0.0 -DE/DX = 0.0 ! ! D5 D(5,1,4,2) -112.049 -DE/DX = 0.0 ! ! D6 D(8,1,4,2) 111.2126 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! ! D8 D(6,2,3,1) 112.049 -DE/DX = 0.0 ! ! D9 D(7,2,3,1) -111.2126 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) 0.0 -DE/DX = 0.0 ! ! D11 D(6,2,4,1) -112.049 -DE/DX = 0.0 ! ! D12 D(7,2,4,1) 111.2126 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.445353 -0.737993 0.000000 2 13 0 -1.445353 0.737993 0.000000 3 17 0 0.000000 0.000000 1.627131 4 17 0 0.000000 0.000000 -1.627131 5 35 0 3.349099 0.506841 0.000000 6 35 0 -3.349099 -0.506841 0.000000 7 17 0 -1.506802 2.830893 0.000000 8 17 0 1.506802 -2.830893 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245723 0.000000 3 Cl 2.298094 2.298094 0.000000 4 Cl 2.298094 2.298094 3.254262 0.000000 5 Br 2.274612 4.800021 3.757780 3.757780 0.000000 6 Br 4.800021 2.274612 3.757780 3.757780 6.774467 7 Cl 4.631649 2.093802 3.596104 3.596104 5.383399 8 Cl 2.093802 4.631649 3.596104 3.596104 3.812418 6 7 8 6 Br 0.000000 7 Cl 3.812418 0.000000 8 Cl 5.383399 6.413862 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622862 0.000000 2 13 0 0.000000 -1.622862 0.000000 3 17 0 0.000000 0.000000 1.627131 4 17 0 0.000000 0.000000 -1.627131 5 35 0 -1.974399 2.752290 0.000000 6 35 0 1.974399 -2.752290 0.000000 7 17 0 -1.836035 -2.629331 0.000000 8 17 0 1.836035 2.629331 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6238344 0.2263720 0.1891173 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (BG) (AG) (AU) (AG) (BU) (BG) (AU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (AU) (BG) (BU) (BU) (AU) (BG) (BG) (AG) (AU) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.59181-101.59179-101.53722-101.53721 -56.16347 Alpha occ. eigenvalues -- -56.16345 -9.52755 -9.52749 -9.47099 -9.47097 Alpha occ. eigenvalues -- -7.28552 -7.28550 -7.28464 -7.28463 -7.28121 Alpha occ. eigenvalues -- -7.28118 -7.23060 -7.23060 -7.22594 -7.22594 Alpha occ. eigenvalues -- -7.22573 -7.22572 -4.25131 -4.25129 -2.80530 Alpha occ. eigenvalues -- -2.80529 -2.80451 -2.80447 -2.80280 -2.80279 Alpha occ. eigenvalues -- -0.91066 -0.88775 -0.83728 -0.83554 -0.78032 Alpha occ. eigenvalues -- -0.77931 -0.51124 -0.50845 -0.46393 -0.43351 Alpha occ. eigenvalues -- -0.42998 -0.41233 -0.40893 -0.40140 -0.38861 Alpha occ. eigenvalues -- -0.37180 -0.35664 -0.35272 -0.34932 -0.34824 Alpha occ. eigenvalues -- -0.32585 -0.32054 -0.32037 -0.31846 Alpha virt. eigenvalues -- -0.06385 -0.04767 -0.03208 0.01406 0.01980 Alpha virt. eigenvalues -- 0.02804 0.03043 0.05053 0.08433 0.11547 Alpha virt. eigenvalues -- 0.13244 0.14618 0.15185 0.16964 0.18325 Alpha virt. eigenvalues -- 0.19611 0.27903 0.32944 0.33019 0.33247 Alpha virt. eigenvalues -- 0.33675 0.35196 0.37258 0.37425 0.37832 Alpha virt. eigenvalues -- 0.41235 0.43371 0.44136 0.47423 0.47873 Alpha virt. eigenvalues -- 0.49369 0.52519 0.53266 0.53314 0.53586 Alpha virt. eigenvalues -- 0.54345 0.55203 0.55379 0.58849 0.61791 Alpha virt. eigenvalues -- 0.61936 0.63475 0.63954 0.64566 0.64676 Alpha virt. eigenvalues -- 0.67048 0.68880 0.74326 0.79837 0.80542 Alpha virt. eigenvalues -- 0.81855 0.84459 0.84683 0.84806 0.85499 Alpha virt. eigenvalues -- 0.85653 0.86736 0.89815 0.95094 0.95467 Alpha virt. eigenvalues -- 0.96897 0.97994 1.05162 1.06564 1.09203 Alpha virt. eigenvalues -- 1.14468 1.25525 1.25846 19.29769 19.40988 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.291056 -0.044124 0.199175 0.199175 0.448364 -0.001692 2 Al -0.044124 11.291056 0.199175 0.199175 -0.001692 0.448364 3 Cl 0.199175 0.199175 16.883809 -0.050069 -0.017995 -0.017995 4 Cl 0.199175 0.199175 -0.050069 16.883809 -0.017995 -0.017995 5 Br 0.448364 -0.001692 -0.017995 -0.017995 6.756417 -0.000003 6 Br -0.001692 0.448364 -0.017995 -0.017995 -0.000003 6.756417 7 Cl -0.004641 0.419888 -0.018517 -0.018517 0.000002 -0.017323 8 Cl 0.419888 -0.004641 -0.018517 -0.018517 -0.017323 0.000002 7 8 1 Al -0.004641 0.419888 2 Al 0.419888 -0.004641 3 Cl -0.018517 -0.018517 4 Cl -0.018517 -0.018517 5 Br 0.000002 -0.017323 6 Br -0.017323 0.000002 7 Cl 16.823071 -0.000003 8 Cl -0.000003 16.823071 Mulliken charges: 1 1 Al 0.492799 2 Al 0.492799 3 Cl -0.159065 4 Cl -0.159065 5 Br -0.149774 6 Br -0.149774 7 Cl -0.183960 8 Cl -0.183960 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492799 2 Al 0.492799 3 Cl -0.159065 4 Cl -0.159065 5 Br -0.149774 6 Br -0.149774 7 Cl -0.183960 8 Cl -0.183960 Electronic spatial extent (au): = 2636.9398 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -114.6709 YY= -116.8649 ZZ= -102.9064 XY= 0.5830 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1902 YY= -5.3842 ZZ= 8.5743 XY= 0.5830 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1362.5646 YYYY= -3095.7462 ZZZZ= -521.3164 XXXY= 130.7350 XXXZ= 0.0000 YYYX= 137.6172 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -757.6096 XXZZ= -322.3070 YYZZ= -572.4466 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 45.7138 N-N= 8.239608189104D+02 E-N=-7.231350237750D+03 KE= 2.329924625246D+03 Symmetry AG KE= 1.006872182085D+03 Symmetry BG KE= 1.577374221802D+02 Symmetry AU KE= 4.362807881498D+02 Symmetry BU KE= 7.290342328313D+02 1|1| IMPERIAL COLLEGE-SKCH-135-008|FOpt|RB3LYP|Gen|Al2Br2Cl4|HB3017|16 -May-2019|0||# opt b3lyp/gen geom=connectivity gfinput pseudo=read||Al 2Cl4Br2 Optimisation||0,1|Al,1.4453532958,-0.7379932326,0.|Al,-1.44535 32958,0.7379932326,0.|Cl,0.,0.,1.6271311904|Cl,0.,0.,-1.6271311904|Br, 3.3490990031,0.506841361,0.|Br,-3.3490990031,-0.506841361,0.|Cl,-1.506 8016465,2.8308931885,0.|Cl,1.5068016465,-2.8308931885,0.||Version=EM64 W-G09RevD.01|State=1-AG|HF=-2352.4162882|RMSD=1.792e-009|RMSF=3.243e-0 06|Dipole=0.,0.,0.|Quadrupole=-4.0167748,-2.3580434,6.3748182,0.406482 5,0.,0.|PG=C02H [C2(Cl1.Cl1),SGH(Al2Br2Cl2)]||@ IN THE UNIVERSE THE DIFFICULT THINGS ARE DONE AS IF THEY WERE EASY. -- LAO-TSU Job cpu time: 0 days 0 hours 3 minutes 42.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 16 15:03:56 2019.