Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/83827/Gau-16672.inp" -scrdir="/home/scan-user-1/run/83827/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 16673. 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: ES64L-G09RevD.01 24-Apr-2013 20-Nov-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5780311.cx1b/rwf ----------------------------------------------------- # opt b3lyp/gen geom=connectivity pseudo=read gfinput ----------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------- opt-br-up-down -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -0.75649 0.95362 -0.75635 Al 1.09589 -0.29156 0.94694 Br 2.47438 -0.35097 2.89843 Br -0.98956 -0.7381 -2.42843 Cl 1.39424 -2.2245 -0.145 Cl 1.39836 1.46112 -0.41476 Cl -1.07967 0.11299 1.29462 Cl -2.08595 2.66009 -1.3378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.39 estimate D2E/DX2 ! ! R2 R(1,6) 2.24 estimate D2E/DX2 ! ! R3 R(1,7) 2.24 estimate D2E/DX2 ! ! R4 R(1,8) 2.24 estimate D2E/DX2 ! ! R5 R(2,3) 2.39 estimate D2E/DX2 ! ! R6 R(2,5) 2.24 estimate D2E/DX2 ! ! R7 R(2,6) 2.24 estimate D2E/DX2 ! ! R8 R(2,7) 2.24 estimate D2E/DX2 ! ! A1 A(4,1,6) 111.1536 estimate D2E/DX2 ! ! A2 A(4,1,7) 111.1536 estimate D2E/DX2 ! ! A3 A(4,1,8) 107.4432 estimate D2E/DX2 ! ! A4 A(6,1,7) 94.8294 estimate D2E/DX2 ! ! A5 A(6,1,8) 115.9722 estimate D2E/DX2 ! ! A6 A(7,1,8) 115.9722 estimate D2E/DX2 ! ! A7 A(3,2,5) 107.4432 estimate D2E/DX2 ! ! A8 A(3,2,6) 115.9722 estimate D2E/DX2 ! ! A9 A(3,2,7) 115.9722 estimate D2E/DX2 ! ! A10 A(5,2,6) 111.1536 estimate D2E/DX2 ! ! A11 A(5,2,7) 111.1536 estimate D2E/DX2 ! ! A12 A(6,2,7) 94.8294 estimate D2E/DX2 ! ! A13 A(1,6,2) 77.6157 estimate D2E/DX2 ! ! A14 A(1,7,2) 77.6157 estimate D2E/DX2 ! ! D1 D(4,1,6,2) -85.951 estimate D2E/DX2 ! ! D2 D(7,1,6,2) 28.9476 estimate D2E/DX2 ! ! D3 D(8,1,6,2) 150.9548 estimate D2E/DX2 ! ! D4 D(4,1,7,2) 85.951 estimate D2E/DX2 ! ! D5 D(6,1,7,2) -28.9476 estimate D2E/DX2 ! ! D6 D(8,1,7,2) -150.9548 estimate D2E/DX2 ! ! D7 D(3,2,6,1) -150.9548 estimate D2E/DX2 ! ! D8 D(5,2,6,1) 85.951 estimate D2E/DX2 ! ! D9 D(7,2,6,1) -28.9476 estimate D2E/DX2 ! ! D10 D(3,2,7,1) 150.9548 estimate D2E/DX2 ! ! D11 D(5,2,7,1) -85.951 estimate D2E/DX2 ! ! D12 D(6,2,7,1) 28.9476 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 -0.756485 0.953621 -0.756353 2 13 0 1.095892 -0.291560 0.946939 3 35 0 2.474385 -0.350972 2.898432 4 35 0 -0.989556 -0.738105 -2.428430 5 17 0 1.394241 -2.224501 -0.144997 6 17 0 1.398361 1.461119 -0.414762 7 17 0 -1.079667 0.112991 1.294621 8 17 0 -2.085952 2.660090 -1.337801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.807664 0.000000 3 Br 5.049549 2.390000 0.000000 4 Br 2.390000 3.992695 6.365864 0.000000 5 Cl 3.885851 2.240000 3.733535 3.620212 0.000000 6 Cl 2.240000 2.240000 3.926673 3.820156 3.695482 7 Cl 2.240000 2.240000 3.926673 3.820156 3.695482 8 Cl 2.240000 4.904733 6.914394 3.733535 6.115044 6 7 8 6 Cl 0.000000 7 Cl 3.298494 0.000000 8 Cl 3.798680 3.798680 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.505669 -1.543469 0.000000 2 13 0 0.086233 1.232689 0.000000 3 35 0 0.861235 3.493546 0.000000 4 35 0 -1.758682 -2.308200 0.000000 5 17 0 -2.153021 1.290470 0.000000 6 17 0 0.861235 -0.069984 1.649247 7 17 0 0.861235 -0.069984 -1.649247 8 17 0 1.825606 -3.353266 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6374883 0.2330703 0.1958334 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 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 4 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 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 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 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 **** 4 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 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 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 87 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 42 symmetry adapted basis functions of A" symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 824.9507404860 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4228. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.93D-03 NBF= 82 42 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 82 42 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 (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A") (A') (A") (A') Virtual (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A") (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A") (A') (A") (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A") (A') (A') (A") (A') (A') The electronic state of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=45328820. 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) = -2352.37616722 A.U. after 12 cycles NFock= 12 Conv=0.94D-08 -V/T= 2.0098 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.62481-101.62479-101.53288-101.52402 -56.18392 Alpha occ. eigenvalues -- -56.18353 -9.56092 -9.56088 -9.46430 -9.45562 Alpha occ. eigenvalues -- -7.31891 -7.31890 -7.31807 -7.31806 -7.31432 Alpha occ. eigenvalues -- -7.31430 -7.22455 -7.21930 -7.21896 -7.21595 Alpha occ. eigenvalues -- -7.21061 -7.21015 -4.26971 -4.26937 -2.82368 Alpha occ. eigenvalues -- -2.82335 -2.82308 -2.82248 -2.82107 -2.82092 Alpha occ. eigenvalues -- -0.94711 -0.92416 -0.81918 -0.81228 -0.76923 Alpha occ. eigenvalues -- -0.76119 -0.55364 -0.52327 -0.48497 -0.46340 Alpha occ. eigenvalues -- -0.45870 -0.42587 -0.41760 -0.40334 -0.37010 Alpha occ. eigenvalues -- -0.36657 -0.34490 -0.34239 -0.33401 -0.33349 Alpha occ. eigenvalues -- -0.31676 -0.31208 -0.30859 -0.29321 Alpha virt. eigenvalues -- -0.09071 -0.07592 -0.04889 -0.03048 0.00532 Alpha virt. eigenvalues -- 0.00807 0.01558 0.04602 0.08037 0.10149 Alpha virt. eigenvalues -- 0.12446 0.14037 0.15165 0.15302 0.16699 Alpha virt. eigenvalues -- 0.20296 0.28668 0.28993 0.31476 0.33220 Alpha virt. eigenvalues -- 0.33420 0.34373 0.37502 0.37779 0.39170 Alpha virt. eigenvalues -- 0.41907 0.43355 0.44836 0.45653 0.47157 Alpha virt. eigenvalues -- 0.48653 0.50078 0.51332 0.52891 0.53328 Alpha virt. eigenvalues -- 0.54193 0.55031 0.56252 0.56261 0.60481 Alpha virt. eigenvalues -- 0.60975 0.61395 0.62614 0.62714 0.65555 Alpha virt. eigenvalues -- 0.67820 0.69037 0.74882 0.77099 0.78832 Alpha virt. eigenvalues -- 0.80705 0.82481 0.83547 0.85681 0.86366 Alpha virt. eigenvalues -- 0.87253 0.87414 0.88635 0.92734 0.92767 Alpha virt. eigenvalues -- 0.93659 0.95301 1.02005 1.06416 1.12995 Alpha virt. eigenvalues -- 1.13542 1.18323 1.19033 19.25478 19.33914 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.407265 -0.067588 -0.008267 0.421425 -0.006017 0.199213 2 Al -0.067588 11.387686 0.421010 -0.008568 0.373917 0.196857 3 Br -0.008267 0.421010 6.831746 -0.000003 -0.024965 -0.012949 4 Br 0.421425 -0.008568 -0.000003 6.847381 -0.016428 -0.015941 5 Cl -0.006017 0.373917 -0.024965 -0.016428 16.954457 -0.014050 6 Cl 0.199213 0.196857 -0.012949 -0.015941 -0.014050 16.743654 7 Cl 0.199213 0.196857 -0.012949 -0.015941 -0.014050 -0.037774 8 Cl 0.373835 -0.005963 0.000000 -0.025808 -0.000004 -0.011563 7 8 1 Al 0.199213 0.373835 2 Al 0.196857 -0.005963 3 Br -0.012949 0.000000 4 Br -0.015941 -0.025808 5 Cl -0.014050 -0.000004 6 Cl -0.037774 -0.011563 7 Cl 16.743654 -0.011563 8 Cl -0.011563 16.940291 Mulliken charges: 1 1 Al 0.480923 2 Al 0.505793 3 Br -0.193623 4 Br -0.186117 5 Cl -0.252860 6 Cl -0.047446 7 Cl -0.047446 8 Cl -0.259224 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.480923 2 Al 0.505793 3 Br -0.193623 4 Br -0.186117 5 Cl -0.252860 6 Cl -0.047446 7 Cl -0.047446 8 Cl -0.259224 Electronic spatial extent (au): = 2669.1825 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.8364 Y= 0.4669 Z= 0.0000 Tot= 2.8746 Quadrupole moment (field-independent basis, Debye-Ang): XX= -113.9162 YY= -126.1663 ZZ= -100.6520 XY= 1.4892 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.3380 YY= -12.5881 ZZ= 12.9261 XY= 1.4892 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -29.2932 YYY= 50.1426 ZZZ= 0.0000 XYY= -20.6799 XXY= 18.0606 XXZ= 0.0000 XZZ= -5.4859 YZZ= 13.1039 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1240.1010 YYYY= -3241.6396 ZZZZ= -510.9769 XXXY= 65.0429 XXXZ= 0.0000 YYYX= 63.2840 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -759.3367 XXZZ= -295.0976 YYZZ= -594.7935 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 12.1776 N-N= 8.249507404860D+02 E-N=-7.232118587963D+03 KE= 2.329647495014D+03 Symmetry A' KE= 1.735574377847D+03 Symmetry A" KE= 5.940731171674D+02 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4228. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.045772085 0.017306174 -0.052705321 2 13 0.042080622 -0.052159986 0.019866016 3 35 -0.015678094 0.007132314 -0.017102948 4 35 0.001907288 0.015921531 0.015321654 5 17 -0.004937211 0.029705955 0.016270714 6 17 0.001576406 0.003030819 0.000075634 7 17 -0.002005336 0.001082235 0.002546377 8 17 0.022828411 -0.022019042 0.015727874 ------------------------------------------------------------------- Cartesian Forces: Max 0.052705321 RMS 0.023794134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034403984 RMS 0.014573039 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 --- 0.01513 0.08159 0.08882 0.08882 0.13677 Eigenvalues --- 0.14256 0.14855 0.15389 0.15562 0.15689 Eigenvalues --- 0.16174 0.17088 0.17088 0.17088 0.17883 Eigenvalues --- 0.17922 0.18815 0.25000 RFO step: Lambda=-4.17422595D-02 EMin= 1.51333684D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.731 Iteration 1 RMS(Cart)= 0.14591819 RMS(Int)= 0.00685403 Iteration 2 RMS(Cart)= 0.00816718 RMS(Int)= 0.00045385 Iteration 3 RMS(Cart)= 0.00002635 RMS(Int)= 0.00045362 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00045362 ClnCor: largest displacement from symmetrization is 1.47D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51645 -0.02218 0.00000 -0.12422 -0.12422 4.39223 R2 4.23299 0.01126 0.00000 0.03910 0.03914 4.27212 R3 4.23299 0.01126 0.00000 0.03910 0.03914 4.27212 R4 4.23299 -0.03440 0.00000 -0.11831 -0.11831 4.11467 R5 4.51645 -0.02319 0.00000 -0.12985 -0.12985 4.38659 R6 4.23299 -0.03422 0.00000 -0.11767 -0.11767 4.11532 R7 4.23299 0.01133 0.00000 0.03857 0.03853 4.27152 R8 4.23299 0.01133 0.00000 0.03857 0.03853 4.27152 A1 1.94000 0.00576 0.00000 0.01735 0.01745 1.95744 A2 1.94000 0.00576 0.00000 0.01735 0.01745 1.95744 A3 1.87524 0.00704 0.00000 0.03583 0.03567 1.91091 A4 1.65509 -0.02219 0.00000 -0.05014 -0.05121 1.60387 A5 2.02410 0.00082 0.00000 -0.01362 -0.01441 2.00968 A6 2.02410 0.00082 0.00000 -0.01362 -0.01441 2.00968 A7 1.87524 0.00741 0.00000 0.03676 0.03655 1.91179 A8 2.02410 0.00166 0.00000 -0.00860 -0.00907 2.01503 A9 2.02410 0.00166 0.00000 -0.00860 -0.00907 2.01503 A10 1.94000 0.00465 0.00000 0.01127 0.01118 1.95118 A11 1.94000 0.00465 0.00000 0.01127 0.01118 1.95118 A12 1.65509 -0.02223 0.00000 -0.04986 -0.05092 1.60416 A13 1.35465 0.02363 0.00000 0.08366 0.08298 1.43763 A14 1.35465 0.02363 0.00000 0.08366 0.08298 1.43763 D1 -1.50013 -0.00105 0.00000 -0.06474 -0.06457 -1.56470 D2 0.50523 -0.00344 0.00000 -0.06417 -0.06477 0.44047 D3 2.63466 -0.01606 0.00000 -0.11725 -0.11679 2.51786 D4 1.50013 0.00105 0.00000 0.06474 0.06457 1.56470 D5 -0.50523 0.00344 0.00000 0.06417 0.06477 -0.44047 D6 -2.63466 0.01606 0.00000 0.11725 0.11679 -2.51786 D7 -2.63466 0.01476 0.00000 0.10901 0.10881 -2.52585 D8 1.50013 -0.00048 0.00000 0.05640 0.05634 1.55647 D9 -0.50523 0.00345 0.00000 0.06409 0.06469 -0.44054 D10 2.63466 -0.01476 0.00000 -0.10901 -0.10881 2.52585 D11 -1.50013 0.00048 0.00000 -0.05640 -0.05634 -1.55647 D12 0.50523 -0.00345 0.00000 -0.06409 -0.06469 0.44054 Item Value Threshold Converged? Maximum Force 0.034404 0.000450 NO RMS Force 0.014573 0.000300 NO Maximum Displacement 0.294977 0.001800 NO RMS Displacement 0.141748 0.001200 NO Predicted change in Energy=-2.293929D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.809006 0.947998 -0.836925 2 13 0 1.155031 -0.366437 0.973618 3 35 0 2.412906 -0.212563 2.918467 4 35 0 -1.138740 -0.601921 -2.537292 5 17 0 1.533670 -2.282866 0.011099 6 17 0 1.383844 1.357591 -0.470243 7 17 0 -1.057422 0.029463 1.213781 8 17 0 -2.029066 2.711419 -1.214855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.977121 0.000000 3 Br 5.082381 2.321285 0.000000 4 Br 2.324268 4.200397 6.521588 0.000000 5 Cl 4.079921 2.177731 3.675868 4.057296 0.000000 6 Cl 2.260710 2.260391 3.873979 3.804709 3.675197 7 Cl 2.260710 2.260391 3.873979 3.804709 3.675197 8 Cl 2.177392 4.939747 6.735366 3.676920 6.256112 6 7 8 6 Cl 0.000000 7 Cl 3.249560 0.000000 8 Cl 3.746366 3.746366 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.553216 -1.564754 0.000000 2 13 0 -0.092862 1.341418 0.000000 3 35 0 0.722452 3.514808 0.000000 4 35 0 -1.523927 -2.607682 0.000000 5 17 0 -2.270244 1.380383 0.000000 6 17 0 0.722452 -0.001980 1.624780 7 17 0 0.722452 -0.001980 -1.624780 8 17 0 2.123400 -3.073249 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6510206 0.2273155 0.1921390 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 87 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 42 symmetry adapted basis functions of A" symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 824.2217380212 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 698 LenP2D= 4229. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.03D-03 NBF= 82 42 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 82 42 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999356 0.000000 0.000000 -0.035881 Ang= -4.11 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A') (A') (A') (A') (A") (A") (A') (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=45328820. 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) = -2352.39919256 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0097 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 698 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 -0.028522498 0.015440318 -0.029170777 2 13 0.024797982 -0.031966419 0.010737954 3 35 -0.008063974 0.005306567 -0.007504944 4 35 0.003690875 0.004790120 0.009128315 5 17 -0.006598707 0.020232389 0.006390651 6 17 0.001554999 0.001299231 -0.001019055 7 17 -0.001791602 -0.000521429 0.001289484 8 17 0.014932924 -0.014580777 0.010148372 ------------------------------------------------------------------- Cartesian Forces: Max 0.031966419 RMS 0.014386009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021939765 RMS 0.008300662 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= -2.30D-02 DEPred=-2.29D-02 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.14D-01 DXNew= 5.0454D-01 1.2428D+00 Trust test= 1.00D+00 RLast= 4.14D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01859 0.08036 0.08888 0.08974 0.10669 Eigenvalues --- 0.13978 0.14284 0.14785 0.14853 0.15504 Eigenvalues --- 0.15616 0.16884 0.17088 0.17250 0.17516 Eigenvalues --- 0.17881 0.18884 0.27598 RFO step: Lambda=-9.70632639D-03 EMin= 1.85862046D-02 Quartic linear search produced a step of 1.66198. Iteration 1 RMS(Cart)= 0.21471713 RMS(Int)= 0.03342229 Iteration 2 RMS(Cart)= 0.03571745 RMS(Int)= 0.00312858 Iteration 3 RMS(Cart)= 0.00060347 RMS(Int)= 0.00310659 Iteration 4 RMS(Cart)= 0.00000185 RMS(Int)= 0.00310659 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00310659 ClnCor: largest displacement from symmetrization is 1.86D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.39223 -0.01039 -0.20644 0.00883 -0.19762 4.19461 R2 4.27212 0.00583 0.06505 0.00135 0.06657 4.33869 R3 4.27212 0.00583 0.06505 0.00135 0.06657 4.33869 R4 4.11467 -0.02194 -0.19663 -0.06289 -0.25952 3.85515 R5 4.38659 -0.01030 -0.21581 0.02418 -0.19163 4.19496 R6 4.11532 -0.02178 -0.19557 -0.06197 -0.25753 3.85778 R7 4.27152 0.00588 0.06404 0.00055 0.06442 4.33594 R8 4.27152 0.00588 0.06404 0.00055 0.06442 4.33594 A1 1.95744 -0.00009 0.02900 -0.03551 -0.00716 1.95029 A2 1.95744 -0.00009 0.02900 -0.03551 -0.00716 1.95029 A3 1.91091 0.01060 0.05928 0.10466 0.16371 2.07462 A4 1.60387 -0.00914 -0.08512 0.01700 -0.07568 1.52819 A5 2.00968 -0.00229 -0.02396 -0.03698 -0.06645 1.94323 A6 2.00968 -0.00229 -0.02396 -0.03698 -0.06645 1.94323 A7 1.91179 0.01081 0.06075 0.10446 0.16481 2.07660 A8 2.01503 -0.00156 -0.01507 -0.03065 -0.04896 1.96607 A9 2.01503 -0.00156 -0.01507 -0.03065 -0.04896 1.96607 A10 1.95118 -0.00095 0.01858 -0.04213 -0.02571 1.92546 A11 1.95118 -0.00095 0.01858 -0.04213 -0.02571 1.92546 A12 1.60416 -0.00916 -0.08463 0.01740 -0.07476 1.52941 A13 1.43763 0.00989 0.13792 -0.00802 0.12616 1.56379 A14 1.43763 0.00989 0.13792 -0.00802 0.12616 1.56379 D1 -1.56470 0.00263 -0.10731 0.01990 -0.08781 -1.65250 D2 0.44047 -0.00173 -0.10764 -0.01938 -0.13001 0.31045 D3 2.51786 -0.01010 -0.19411 -0.06328 -0.25290 2.26496 D4 1.56470 -0.00263 0.10731 -0.01990 0.08781 1.65250 D5 -0.44047 0.00173 0.10764 0.01938 0.13001 -0.31045 D6 -2.51786 0.01010 0.19411 0.06328 0.25290 -2.26496 D7 -2.52585 0.00920 0.18083 0.05411 0.23255 -2.29330 D8 1.55647 -0.00368 0.09364 -0.02830 0.06693 1.62340 D9 -0.44054 0.00174 0.10752 0.01929 0.12990 -0.31064 D10 2.52585 -0.00920 -0.18083 -0.05411 -0.23255 2.29330 D11 -1.55647 0.00368 -0.09364 0.02830 -0.06693 -1.62340 D12 0.44054 -0.00174 -0.10752 -0.01929 -0.12990 0.31064 Item Value Threshold Converged? Maximum Force 0.021940 0.000450 NO RMS Force 0.008301 0.000300 NO Maximum Displacement 0.577407 0.001800 NO RMS Displacement 0.232208 0.001200 NO Predicted change in Energy=-1.027896D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.890469 0.938753 -0.962311 2 13 0 1.243199 -0.482290 1.010062 3 35 0 2.240755 0.091172 2.908450 4 35 0 -1.306132 -0.439519 -2.651875 5 17 0 1.661982 -2.301016 0.182794 6 17 0 1.362701 1.164385 -0.583306 7 17 0 -1.024089 -0.134106 1.063139 8 17 0 -1.836728 2.745305 -0.909305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.234526 0.000000 3 Br 5.050322 2.219877 0.000000 4 Br 2.219693 4.462141 6.616589 0.000000 5 Cl 4.280465 2.041450 3.672430 4.506687 0.000000 6 Cl 2.295938 2.294481 3.757010 3.738202 3.561669 7 Cl 2.295938 2.294481 3.757010 3.738202 3.561669 8 Cl 2.040060 4.856674 6.184298 3.668949 6.236907 6 7 8 6 Cl 0.000000 7 Cl 3.177047 0.000000 8 Cl 3.583564 3.583564 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.456973 -1.657947 0.000000 2 13 0 -0.243946 1.499722 0.000000 3 35 0 0.955404 3.367719 0.000000 4 35 0 -1.448284 -2.796820 0.000000 5 17 0 -2.281090 1.632250 0.000000 6 17 0 0.456973 -0.000261 1.588523 7 17 0 0.456973 -0.000261 -1.588523 8 17 0 2.218994 -2.686113 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6647364 0.2298361 0.1939161 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 87 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 42 symmetry adapted basis functions of A" symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 834.6743375082 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 699 LenP2D= 4257. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 8.13D-03 NBF= 82 42 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 82 42 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 0.002533 Ang= 0.29 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A") (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=45328820. 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) = -2352.41055758 A.U. after 12 cycles NFock= 12 Conv=0.50D-08 -V/T= 2.0095 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 699 LenP2D= 4257. 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 0.010384190 -0.005955504 0.010356682 2 13 -0.009415441 0.011822510 -0.004325229 3 35 0.006283232 0.006154040 0.013962032 4 35 -0.002321713 -0.011238716 -0.012229266 5 17 0.003509853 -0.017860437 -0.008997773 6 17 0.003722979 0.001239825 -0.003078000 7 17 -0.003637529 -0.002764531 0.001999395 8 17 -0.008525571 0.018602812 0.002312160 ------------------------------------------------------------------- Cartesian Forces: Max 0.018602812 RMS 0.008984588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020484050 RMS 0.006605845 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.14D-02 DEPred=-1.03D-02 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 8.17D-01 DXNew= 8.4853D-01 2.4497D+00 Trust test= 1.11D+00 RLast= 8.17D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01126 0.08883 0.09736 0.10543 0.10729 Eigenvalues --- 0.13130 0.13191 0.13370 0.13440 0.16297 Eigenvalues --- 0.17088 0.17108 0.17188 0.17597 0.17890 Eigenvalues --- 0.19015 0.20120 0.27852 RFO step: Lambda=-5.93680376D-03 EMin= 1.12641125D-02 Quartic linear search produced a step of -0.25827. Iteration 1 RMS(Cart)= 0.09733262 RMS(Int)= 0.00260951 Iteration 2 RMS(Cart)= 0.00443693 RMS(Int)= 0.00076947 Iteration 3 RMS(Cart)= 0.00000577 RMS(Int)= 0.00076945 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076945 ClnCor: largest displacement from symmetrization is 3.41D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.19461 0.01673 0.05104 0.07987 0.13090 4.32552 R2 4.33869 0.00183 -0.01719 0.02100 0.00378 4.34248 R3 4.33869 0.00183 -0.01719 0.02100 0.00378 4.34248 R4 3.85515 0.02048 0.06703 0.02515 0.09218 3.94733 R5 4.19496 0.01636 0.04949 0.07913 0.12862 4.32358 R6 3.85778 0.02027 0.06651 0.02477 0.09128 3.94906 R7 4.33594 0.00185 -0.01664 0.02098 0.00437 4.34031 R8 4.33594 0.00185 -0.01664 0.02098 0.00437 4.34031 A1 1.95029 -0.00169 0.00185 -0.01210 -0.00974 1.94054 A2 1.95029 -0.00169 0.00185 -0.01210 -0.00974 1.94054 A3 2.07462 0.00327 -0.04228 0.04854 0.00613 2.08075 A4 1.52819 0.00294 0.01955 0.00624 0.02568 1.55387 A5 1.94323 -0.00161 0.01716 -0.02272 -0.00406 1.93917 A6 1.94323 -0.00161 0.01716 -0.02272 -0.00406 1.93917 A7 2.07660 0.00322 -0.04256 0.04881 0.00615 2.08275 A8 1.96607 -0.00203 0.01264 -0.02154 -0.00779 1.95829 A9 1.96607 -0.00203 0.01264 -0.02154 -0.00779 1.95829 A10 1.92546 -0.00122 0.00664 -0.01334 -0.00592 1.91954 A11 1.92546 -0.00122 0.00664 -0.01334 -0.00592 1.91954 A12 1.52941 0.00294 0.01931 0.00625 0.02544 1.55485 A13 1.56379 -0.00266 -0.03258 0.03167 -0.00238 1.56141 A14 1.56379 -0.00266 -0.03258 0.03167 -0.00238 1.56141 D1 -1.65250 -0.00007 0.02268 -0.10617 -0.08301 -1.73551 D2 0.31045 -0.00088 0.03358 -0.11813 -0.08421 0.22624 D3 2.26496 -0.00161 0.06532 -0.14267 -0.07866 2.18630 D4 1.65250 0.00007 -0.02268 0.10617 0.08301 1.73551 D5 -0.31045 0.00088 -0.03358 0.11813 0.08421 -0.22624 D6 -2.26496 0.00161 -0.06532 0.14267 0.07866 -2.18630 D7 -2.29330 0.00209 -0.06006 0.14194 0.08281 -2.21048 D8 1.62340 0.00057 -0.01729 0.10501 0.08702 1.71042 D9 -0.31064 0.00088 -0.03355 0.11820 0.08429 -0.22635 D10 2.29330 -0.00209 0.06006 -0.14194 -0.08281 2.21048 D11 -1.62340 -0.00057 0.01729 -0.10501 -0.08702 -1.71042 D12 0.31064 -0.00088 0.03355 -0.11820 -0.08429 0.22635 Item Value Threshold Converged? Maximum Force 0.020484 0.000450 NO RMS Force 0.006606 0.000300 NO Maximum Displacement 0.245540 0.001800 NO RMS Displacement 0.099694 0.001200 NO Predicted change in Energy=-5.120008D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.889620 0.938920 -0.960948 2 13 0 1.243671 -0.488792 1.005618 3 35 0 2.203746 0.221106 2.957275 4 35 0 -1.395616 -0.397886 -2.748762 5 17 0 1.742182 -2.370109 0.244565 6 17 0 1.382746 1.091687 -0.655102 7 17 0 -1.037931 -0.225240 1.014720 8 17 0 -1.797960 2.812997 -0.799717 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.233678 0.000000 3 Br 5.043475 2.287939 0.000000 4 Br 2.288965 4.590149 6.774763 0.000000 5 Cl 4.396512 2.089753 3.779713 4.763974 0.000000 6 Cl 2.297940 2.296791 3.805419 3.784380 3.594806 7 Cl 2.297940 2.296791 3.805419 3.784380 3.594806 8 Cl 2.088838 4.838653 6.070135 3.777621 6.362996 6 7 8 6 Cl 0.000000 7 Cl 3.222155 0.000000 8 Cl 3.619490 3.619490 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.340043 -1.662831 0.000000 2 13 0 -0.175136 1.529545 0.000000 3 35 0 1.284459 3.291432 0.000000 4 35 0 -1.633194 -2.822872 0.000000 5 17 0 -2.231172 1.903423 0.000000 6 17 0 0.340043 -0.024247 1.611077 7 17 0 0.340043 -0.024247 -1.611077 8 17 0 2.142963 -2.717687 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6361841 0.2233629 0.1875994 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 87 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 42 symmetry adapted basis functions of A" symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 824.3349009188 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 699 LenP2D= 4226. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 8.05D-03 NBF= 82 42 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 82 42 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999466 0.000000 0.000000 0.032667 Ang= 3.74 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=45328820. 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) = -2352.41510583 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0097 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 699 LenP2D= 4226. 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 -0.001042004 -0.002359385 -0.003371315 2 13 0.001975602 0.001276346 0.003870563 3 35 -0.002307396 0.000296611 -0.003111019 4 35 0.001300566 0.001418361 0.003003991 5 17 0.000020693 -0.001247502 -0.000953861 6 17 0.000912178 0.000059477 -0.001058512 7 17 -0.000978214 -0.000968957 0.000245509 8 17 0.000118575 0.001525049 0.001374644 ------------------------------------------------------------------- Cartesian Forces: Max 0.003870563 RMS 0.001790686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003530161 RMS 0.001363097 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 DE= -4.55D-03 DEPred=-5.12D-03 R= 8.88D-01 TightC=F SS= 1.41D+00 RLast= 3.68D-01 DXNew= 1.4270D+00 1.1055D+00 Trust test= 8.88D-01 RLast= 3.68D-01 DXMaxT set to 1.11D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00980 0.08883 0.09871 0.10516 0.12511 Eigenvalues --- 0.13517 0.13583 0.13687 0.13774 0.16229 Eigenvalues --- 0.17017 0.17088 0.17152 0.17423 0.17868 Eigenvalues --- 0.18993 0.19711 0.27146 RFO step: Lambda=-9.99186274D-04 EMin= 9.80475882D-03 Quartic linear search produced a step of 0.01928. Iteration 1 RMS(Cart)= 0.08137869 RMS(Int)= 0.00233398 Iteration 2 RMS(Cart)= 0.00259741 RMS(Int)= 0.00042387 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00042387 ClnCor: largest displacement from symmetrization is 1.42D-08 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.32552 -0.00346 0.00252 -0.02300 -0.02047 4.30504 R2 4.34248 0.00016 0.00007 0.00278 0.00285 4.34533 R3 4.34248 0.00016 0.00007 0.00278 0.00285 4.34533 R4 3.94733 0.00142 0.00178 0.01116 0.01294 3.96027 R5 4.32358 -0.00353 0.00248 -0.02277 -0.02029 4.30329 R6 3.94906 0.00148 0.00176 0.01146 0.01322 3.96228 R7 4.34031 0.00028 0.00008 0.00361 0.00369 4.34400 R8 4.34031 0.00028 0.00008 0.00361 0.00369 4.34400 A1 1.94054 -0.00085 -0.00019 -0.00893 -0.00893 1.93162 A2 1.94054 -0.00085 -0.00019 -0.00893 -0.00893 1.93162 A3 2.08075 0.00232 0.00012 0.02460 0.02471 2.10546 A4 1.55387 0.00120 0.00049 0.01110 0.01059 1.56445 A5 1.93917 -0.00114 -0.00008 -0.01152 -0.01134 1.92782 A6 1.93917 -0.00114 -0.00008 -0.01152 -0.01134 1.92782 A7 2.08275 0.00220 0.00012 0.02403 0.02414 2.10689 A8 1.95829 -0.00150 -0.00015 -0.01458 -0.01449 1.94380 A9 1.95829 -0.00150 -0.00015 -0.01458 -0.01449 1.94380 A10 1.91954 -0.00038 -0.00011 -0.00524 -0.00517 1.91437 A11 1.91954 -0.00038 -0.00011 -0.00524 -0.00517 1.91437 A12 1.55485 0.00115 0.00049 0.01073 0.01021 1.56506 A13 1.56141 -0.00109 -0.00005 0.00383 0.00248 1.56389 A14 1.56141 -0.00109 -0.00005 0.00383 0.00248 1.56389 D1 -1.73551 0.00018 -0.00160 -0.05766 -0.05909 -1.79460 D2 0.22624 -0.00036 -0.00162 -0.06401 -0.06569 0.16055 D3 2.18630 -0.00126 -0.00152 -0.07351 -0.07524 2.11106 D4 1.73551 -0.00018 0.00160 0.05766 0.05909 1.79460 D5 -0.22624 0.00036 0.00162 0.06401 0.06569 -0.16055 D6 -2.18630 0.00126 0.00152 0.07351 0.07524 -2.11106 D7 -2.21048 0.00174 0.00160 0.07766 0.07946 -2.13103 D8 1.71042 0.00036 0.00168 0.06194 0.06347 1.77388 D9 -0.22635 0.00037 0.00162 0.06408 0.06575 -0.16060 D10 2.21048 -0.00174 -0.00160 -0.07766 -0.07946 2.13103 D11 -1.71042 -0.00036 -0.00168 -0.06194 -0.06347 -1.77388 D12 0.22635 -0.00037 -0.00162 -0.06408 -0.06575 0.16060 Item Value Threshold Converged? Maximum Force 0.003530 0.000450 NO RMS Force 0.001363 0.000300 NO Maximum Displacement 0.206902 0.001800 NO RMS Displacement 0.081616 0.001200 NO Predicted change in Energy=-5.248674D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.890316 0.932553 -0.966979 2 13 0 1.247316 -0.500571 1.001614 3 35 0 2.126071 0.330594 2.931021 4 35 0 -1.445717 -0.338222 -2.774336 5 17 0 1.799210 -2.399347 0.304178 6 17 0 1.392930 1.025881 -0.710980 7 17 0 -1.042341 -0.298985 0.968908 8 17 0 -1.735935 2.830782 -0.695777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.240165 0.000000 3 Br 4.965414 2.277204 0.000000 4 Br 2.278131 4.640752 6.764324 0.000000 5 Cl 4.466648 2.096749 3.802593 4.924941 0.000000 6 Cl 2.299447 2.298746 3.779562 3.765121 3.595525 7 Cl 2.299447 2.298746 3.779562 3.765121 3.595525 8 Cl 2.095685 4.783182 5.858301 3.800950 6.391511 6 7 8 6 Cl 0.000000 7 Cl 3.241580 0.000000 8 Cl 3.612159 3.612159 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.839237 -1.451694 0.000000 2 13 0 -0.701058 1.398948 0.000000 3 35 0 0.231598 3.476400 0.000000 4 35 0 -0.572075 -3.240011 0.000000 5 17 0 -2.784168 1.160180 0.000000 6 17 0 0.231598 0.062001 1.620790 7 17 0 0.231598 0.062001 -1.620790 8 17 0 2.916290 -1.730530 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6278955 0.2255120 0.1886827 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 87 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 42 symmetry adapted basis functions of A" symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.7600715327 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 699 LenP2D= 4228. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.85D-03 NBF= 82 42 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 82 42 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.986287 0.000000 0.000000 -0.165036 Ang= -19.00 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=45328820. 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) = -2352.41584384 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0097 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 699 LenP2D= 4228. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000655726 0.000465465 -0.000583487 2 13 0.000730222 -0.000716141 0.000493781 3 35 -0.000732233 0.000286322 -0.000835679 4 35 0.000326873 0.000360777 0.000758387 5 17 -0.000261659 0.000766803 0.000225433 6 17 0.000155824 -0.000171359 -0.000411565 7 17 -0.000235303 -0.000384145 -0.000141759 8 17 0.000672003 -0.000607723 0.000494888 ------------------------------------------------------------------- Cartesian Forces: Max 0.000835679 RMS 0.000525389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000883376 RMS 0.000538024 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -7.38D-04 DEPred=-5.25D-04 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 2.45D-01 DXNew= 1.8592D+00 7.3359D-01 Trust test= 1.41D+00 RLast= 2.45D-01 DXMaxT set to 1.11D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00500 0.08882 0.09889 0.10499 0.12973 Eigenvalues --- 0.13664 0.13718 0.13777 0.13845 0.16261 Eigenvalues --- 0.16946 0.17090 0.17122 0.17385 0.17854 Eigenvalues --- 0.18995 0.21755 0.26607 RFO step: Lambda=-1.44784376D-04 EMin= 4.99903370D-03 Quartic linear search produced a step of 0.73497. Iteration 1 RMS(Cart)= 0.09346460 RMS(Int)= 0.00308094 Iteration 2 RMS(Cart)= 0.00334131 RMS(Int)= 0.00081761 Iteration 3 RMS(Cart)= 0.00000080 RMS(Int)= 0.00081761 ClnCor: largest displacement from symmetrization is 6.08D-10 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30504 -0.00088 -0.01505 0.01054 -0.00450 4.30054 R2 4.34533 -0.00014 0.00209 -0.00079 0.00130 4.34663 R3 4.34533 -0.00014 0.00209 -0.00079 0.00130 4.34663 R4 3.96027 -0.00076 0.00951 -0.01314 -0.00363 3.95664 R5 4.30329 -0.00088 -0.01491 0.01131 -0.00360 4.29969 R6 3.96228 -0.00084 0.00972 -0.01413 -0.00442 3.95787 R7 4.34400 -0.00004 0.00272 -0.00028 0.00244 4.34644 R8 4.34400 -0.00004 0.00272 -0.00028 0.00244 4.34644 A1 1.93162 -0.00018 -0.00656 -0.00034 -0.00652 1.92510 A2 1.93162 -0.00018 -0.00656 -0.00034 -0.00652 1.92510 A3 2.10546 0.00087 0.01816 0.00617 0.02432 2.12978 A4 1.56445 0.00049 0.00778 0.00212 0.00792 1.57237 A5 1.92782 -0.00057 -0.00834 -0.00452 -0.01241 1.91541 A6 1.92782 -0.00057 -0.00834 -0.00452 -0.01241 1.91541 A7 2.10689 0.00082 0.01774 0.00621 0.02394 2.13083 A8 1.94380 -0.00070 -0.01065 -0.00425 -0.01447 1.92933 A9 1.94380 -0.00070 -0.01065 -0.00425 -0.01447 1.92933 A10 1.91437 0.00000 -0.00380 -0.00051 -0.00395 1.91042 A11 1.91437 0.00000 -0.00380 -0.00051 -0.00395 1.91042 A12 1.56506 0.00044 0.00750 0.00189 0.00740 1.57246 A13 1.56389 -0.00043 0.00182 0.00231 0.00162 1.56551 A14 1.56389 -0.00043 0.00182 0.00231 0.00162 1.56551 D1 -1.79460 -0.00018 -0.04343 -0.02704 -0.07015 -1.86475 D2 0.16055 -0.00020 -0.04828 -0.02660 -0.07496 0.08559 D3 2.11106 -0.00070 -0.05530 -0.03126 -0.08694 2.02412 D4 1.79460 0.00018 0.04343 0.02704 0.07015 1.86475 D5 -0.16055 0.00020 0.04828 0.02660 0.07496 -0.08559 D6 -2.11106 0.00070 0.05530 0.03126 0.08694 -2.02412 D7 -2.13103 0.00088 0.05840 0.03112 0.08986 -2.04117 D8 1.77388 0.00037 0.04665 0.02673 0.07307 1.84695 D9 -0.16060 0.00020 0.04833 0.02663 0.07500 -0.08559 D10 2.13103 -0.00088 -0.05840 -0.03112 -0.08986 2.04117 D11 -1.77388 -0.00037 -0.04665 -0.02673 -0.07307 -1.84695 D12 0.16060 -0.00020 -0.04833 -0.02663 -0.07500 0.08559 Item Value Threshold Converged? Maximum Force 0.000883 0.000450 NO RMS Force 0.000538 0.000300 NO Maximum Displacement 0.228006 0.001800 NO RMS Displacement 0.093822 0.001200 NO Predicted change in Energy=-3.045978D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.890251 0.925606 -0.972363 2 13 0 1.250139 -0.513155 0.995781 3 35 0 2.038820 0.451249 2.899692 4 35 0 -1.509791 -0.265507 -2.809874 5 17 0 1.861120 -2.418978 0.378445 6 17 0 1.401049 0.950026 -0.772412 7 17 0 -1.044638 -0.380508 0.914662 8 17 0 -1.655230 2.833950 -0.576283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.244209 0.000000 3 Br 4.878245 2.275296 0.000000 4 Br 2.275748 4.707606 6.760586 0.000000 5 Cl 4.536625 2.094412 3.824457 5.115258 0.000000 6 Cl 2.300137 2.300038 3.760303 3.755231 3.589752 7 Cl 2.300137 2.300038 3.760303 3.755231 3.589752 8 Cl 2.093764 4.702729 5.604076 3.823181 6.392924 6 7 8 6 Cl 0.000000 7 Cl 3.255445 0.000000 8 Cl 3.595619 3.595619 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.898972 -1.385502 0.000000 2 13 0 -0.827776 1.360992 0.000000 3 35 0 0.118943 3.429976 0.000000 4 35 0 -0.303900 -3.317374 0.000000 5 17 0 -2.904270 1.087616 0.000000 6 17 0 0.118943 0.040228 1.627723 7 17 0 0.118943 0.040228 -1.627723 8 17 0 2.992732 -1.381157 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6223013 0.2273184 0.1896544 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 87 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 42 symmetry adapted basis functions of A" symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 824.2334803463 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 701 LenP2D= 4234. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.66D-03 NBF= 82 42 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 82 42 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999524 0.000000 0.000000 -0.030844 Ang= -3.54 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=45328820. 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) = -2352.41618719 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0097 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 701 LenP2D= 4234. 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 0.000340121 -0.000133768 0.000387563 2 13 -0.000316867 0.000297386 -0.000224812 3 35 -0.000039094 -0.000244850 -0.000249777 4 35 -0.000103253 0.000427016 0.000187090 5 17 0.000211202 0.000149561 0.000424124 6 17 -0.000221562 -0.000324957 -0.000022749 7 17 0.000210375 -0.000089970 -0.000320706 8 17 -0.000080923 -0.000080419 -0.000180734 ------------------------------------------------------------------- Cartesian Forces: Max 0.000427016 RMS 0.000248159 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000571480 RMS 0.000259884 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -3.43D-04 DEPred=-3.05D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 2.77D-01 DXNew= 1.8592D+00 8.2968D-01 Trust test= 1.13D+00 RLast= 2.77D-01 DXMaxT set to 1.11D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00415 0.08884 0.10411 0.10624 0.12982 Eigenvalues --- 0.13767 0.13793 0.13851 0.13876 0.16299 Eigenvalues --- 0.16908 0.17093 0.17098 0.17383 0.17843 Eigenvalues --- 0.18994 0.21712 0.27600 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-9.93210804D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.37596 -0.37596 Iteration 1 RMS(Cart)= 0.04671489 RMS(Int)= 0.00076940 Iteration 2 RMS(Cart)= 0.00079563 RMS(Int)= 0.00033181 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00033181 ClnCor: largest displacement from symmetrization is 6.40D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30054 -0.00034 -0.00169 -0.00117 -0.00286 4.29768 R2 4.34663 -0.00020 0.00049 -0.00242 -0.00193 4.34470 R3 4.34663 -0.00020 0.00049 -0.00242 -0.00193 4.34470 R4 3.95664 -0.00008 -0.00137 0.00248 0.00112 3.95776 R5 4.29969 -0.00032 -0.00136 -0.00048 -0.00183 4.29785 R6 3.95787 -0.00020 -0.00166 0.00166 0.00000 3.95787 R7 4.34644 -0.00018 0.00092 -0.00235 -0.00143 4.34501 R8 4.34644 -0.00018 0.00092 -0.00235 -0.00143 4.34501 A1 1.92510 0.00020 -0.00245 0.00045 -0.00185 1.92325 A2 1.92510 0.00020 -0.00245 0.00045 -0.00185 1.92325 A3 2.12978 -0.00053 0.00914 -0.00488 0.00425 2.13403 A4 1.57237 -0.00005 0.00298 0.00215 0.00432 1.57669 A5 1.91541 0.00017 -0.00467 0.00198 -0.00252 1.91289 A6 1.91541 0.00017 -0.00467 0.00198 -0.00252 1.91289 A7 2.13083 -0.00057 0.00900 -0.00517 0.00382 2.13465 A8 1.92933 0.00007 -0.00544 0.00090 -0.00438 1.92495 A9 1.92933 0.00007 -0.00544 0.00090 -0.00438 1.92495 A10 1.91042 0.00033 -0.00148 0.00174 0.00040 1.91082 A11 1.91042 0.00033 -0.00148 0.00174 0.00040 1.91082 A12 1.57246 -0.00006 0.00278 0.00212 0.00409 1.57654 A13 1.56551 0.00006 0.00061 -0.00121 -0.00162 1.56389 A14 1.56551 0.00006 0.00061 -0.00121 -0.00162 1.56389 D1 -1.86475 -0.00037 -0.02637 -0.01219 -0.03843 -1.90318 D2 0.08559 -0.00014 -0.02818 -0.01078 -0.03898 0.04661 D3 2.02412 0.00004 -0.03268 -0.00755 -0.04038 1.98374 D4 1.86475 0.00037 0.02637 0.01219 0.03843 1.90318 D5 -0.08559 0.00014 0.02818 0.01078 0.03898 -0.04661 D6 -2.02412 -0.00004 0.03268 0.00755 0.04038 -1.98374 D7 -2.04117 0.00008 0.03378 0.00881 0.04273 -1.99843 D8 1.84695 0.00052 0.02747 0.01367 0.04102 1.88796 D9 -0.08559 0.00014 0.02820 0.01078 0.03898 -0.04661 D10 2.04117 -0.00008 -0.03378 -0.00881 -0.04273 1.99843 D11 -1.84695 -0.00052 -0.02747 -0.01367 -0.04102 -1.88796 D12 0.08559 -0.00014 -0.02820 -0.01078 -0.03898 0.04661 Item Value Threshold Converged? Maximum Force 0.000571 0.000450 NO RMS Force 0.000260 0.000300 YES Maximum Displacement 0.102124 0.001800 NO RMS Displacement 0.046778 0.001200 NO Predicted change in Energy=-4.564955D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.888288 0.921709 -0.972592 2 13 0 1.249579 -0.517501 0.991542 3 35 0 1.996306 0.505291 2.880683 4 35 0 -1.543862 -0.222585 -2.825415 5 17 0 1.895579 -2.426739 0.422277 6 17 0 1.404560 0.911286 -0.803238 7 17 0 -1.045304 -0.421520 0.886717 8 17 0 -1.617352 2.832742 -0.522326 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.240312 0.000000 3 Br 4.831358 2.274326 0.000000 4 Br 2.274234 4.739141 6.754418 0.000000 5 Cl 4.572491 2.094413 3.827624 5.218769 0.000000 6 Cl 2.299118 2.299280 3.753168 3.750741 3.589624 7 Cl 2.299118 2.299280 3.753168 3.750741 3.589624 8 Cl 2.094355 4.662105 5.482338 3.826833 6.394928 6 7 8 6 Cl 0.000000 7 Cl 3.261005 0.000000 8 Cl 3.592055 3.592055 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.924194 -1.349935 0.000000 2 13 0 -0.886034 1.337573 0.000000 3 35 0 0.063593 3.404156 0.000000 4 35 0 -0.164979 -3.346393 0.000000 5 17 0 -2.961918 1.059590 0.000000 6 17 0 0.063593 0.023663 1.630503 7 17 0 0.063593 0.023663 -1.630503 8 17 0 3.014287 -1.216389 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6208513 0.2280489 0.1901176 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 87 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 42 symmetry adapted basis functions of A" symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 824.4779733919 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4232. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.58D-03 NBF= 82 42 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 82 42 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999888 0.000000 0.000000 -0.014998 Ang= -1.72 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=45328820. 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) = -2352.41625515 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0097 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4232. 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 0.000231491 0.000196526 0.000490577 2 13 -0.000273927 0.000092924 -0.000323816 3 35 0.000192306 -0.000267406 0.000067885 4 35 -0.000265524 0.000283051 -0.000161688 5 17 0.000212487 0.000180120 0.000450088 6 17 -0.000280241 -0.000292071 0.000112374 7 17 0.000302951 0.000025204 -0.000289920 8 17 -0.000119543 -0.000218348 -0.000345501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000490577 RMS 0.000260265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000813067 RMS 0.000328243 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -6.80D-05 DEPred=-4.56D-05 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 1.40D-01 DXNew= 1.8592D+00 4.1856D-01 Trust test= 1.49D+00 RLast= 1.40D-01 DXMaxT set to 1.11D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00276 0.08887 0.10066 0.10621 0.13588 Eigenvalues --- 0.13831 0.13845 0.13904 0.13912 0.16299 Eigenvalues --- 0.16809 0.17091 0.17095 0.17408 0.17838 Eigenvalues --- 0.18994 0.21445 0.29878 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-8.62244670D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.96197 -1.13406 0.17208 Iteration 1 RMS(Cart)= 0.03668883 RMS(Int)= 0.00042915 Iteration 2 RMS(Cart)= 0.00048678 RMS(Int)= 0.00004058 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004058 ClnCor: largest displacement from symmetrization is 1.24D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29768 0.00007 -0.00198 0.00314 0.00117 4.29885 R2 4.34470 -0.00006 -0.00208 0.00023 -0.00185 4.34285 R3 4.34470 -0.00006 -0.00208 0.00023 -0.00185 4.34285 R4 3.95776 -0.00023 0.00170 -0.00266 -0.00096 3.95680 R5 4.29785 0.00000 -0.00114 0.00172 0.00058 4.29843 R6 3.95787 -0.00022 0.00076 -0.00191 -0.00115 3.95672 R7 4.34501 -0.00007 -0.00180 0.00002 -0.00178 4.34323 R8 4.34501 -0.00007 -0.00180 0.00002 -0.00178 4.34323 A1 1.92325 0.00034 -0.00065 0.00129 0.00066 1.92391 A2 1.92325 0.00034 -0.00065 0.00129 0.00066 1.92391 A3 2.13403 -0.00078 -0.00010 -0.00243 -0.00253 2.13150 A4 1.57669 -0.00043 0.00279 -0.00160 0.00109 1.57777 A5 1.91289 0.00033 -0.00029 0.00088 0.00060 1.91349 A6 1.91289 0.00033 -0.00029 0.00088 0.00060 1.91349 A7 2.13465 -0.00081 -0.00044 -0.00270 -0.00315 2.13151 A8 1.92495 0.00031 -0.00172 0.00114 -0.00056 1.92439 A9 1.92495 0.00031 -0.00172 0.00114 -0.00056 1.92439 A10 1.91082 0.00038 0.00106 0.00117 0.00225 1.91307 A11 1.91082 0.00038 0.00106 0.00117 0.00225 1.91307 A12 1.57654 -0.00042 0.00266 -0.00150 0.00105 1.57760 A13 1.56389 0.00043 -0.00184 0.00186 -0.00010 1.56379 A14 1.56389 0.00043 -0.00184 0.00186 -0.00010 1.56379 D1 -1.90318 -0.00034 -0.02490 -0.00758 -0.03246 -1.93564 D2 0.04661 -0.00009 -0.02460 -0.00663 -0.03122 0.01539 D3 1.98374 0.00014 -0.02388 -0.00617 -0.03007 1.95368 D4 1.90318 0.00034 0.02490 0.00758 0.03246 1.93564 D5 -0.04661 0.00009 0.02460 0.00663 0.03122 -0.01539 D6 -1.98374 -0.00014 0.02388 0.00617 0.03007 -1.95368 D7 -1.99843 -0.00012 0.02564 0.00582 0.03148 -1.96695 D8 1.88796 0.00039 0.02688 0.00747 0.03434 1.92231 D9 -0.04661 0.00009 0.02459 0.00662 0.03122 -0.01539 D10 1.99843 0.00012 -0.02564 -0.00582 -0.03148 1.96695 D11 -1.88796 -0.00039 -0.02688 -0.00747 -0.03434 -1.92231 D12 0.04661 -0.00009 -0.02459 -0.00662 -0.03122 0.01539 Item Value Threshold Converged? Maximum Force 0.000813 0.000450 NO RMS Force 0.000328 0.000300 NO Maximum Displacement 0.076923 0.001800 NO RMS Displacement 0.036697 0.001200 NO Predicted change in Energy=-1.931732D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.887299 0.919223 -0.973118 2 13 0 1.249596 -0.520768 0.988991 3 35 0 1.967422 0.541885 2.867672 4 35 0 -1.575305 -0.183444 -2.840128 5 17 0 1.926080 -2.431191 0.462983 6 17 0 1.405824 0.879867 -0.826544 7 17 0 -1.044319 -0.453091 0.863603 8 17 0 -1.590781 2.830202 -0.485810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.238791 0.000000 3 Br 4.800363 2.274631 0.000000 4 Br 2.274852 4.770326 6.756923 0.000000 5 Cl 4.604645 2.093808 3.824058 5.312495 0.000000 6 Cl 2.298139 2.298336 3.751914 3.751304 3.591190 7 Cl 2.298139 2.298336 3.751914 3.751304 3.591190 8 Cl 2.093847 4.633765 5.398430 3.824279 6.399279 6 7 8 6 Cl 0.000000 7 Cl 3.261376 0.000000 8 Cl 3.591594 3.591594 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.941363 -1.324037 0.000000 2 13 0 -0.928739 1.320293 0.000000 3 35 0 0.020834 3.387238 0.000000 4 35 0 -0.054630 -3.369263 0.000000 5 17 0 -3.004862 1.048738 0.000000 6 17 0 0.020834 0.008227 1.630688 7 17 0 0.020834 0.008227 -1.630688 8 17 0 3.023119 -1.099335 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6212216 0.2278911 0.1900486 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 87 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 42 symmetry adapted basis functions of A" symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 824.5188263207 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4233. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.55D-03 NBF= 82 42 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 82 42 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999937 0.000000 0.000000 -0.011182 Ang= -1.28 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=45328820. 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) = -2352.41629309 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0097 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4233. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000039551 0.000001642 0.000058631 2 13 -0.000084433 0.000092417 -0.000049514 3 35 0.000172067 -0.000245881 0.000055522 4 35 -0.000177220 0.000285628 -0.000031645 5 17 0.000184031 0.000020810 0.000283195 6 17 -0.000191083 -0.000167031 0.000116638 7 17 0.000218002 0.000055525 -0.000165555 8 17 -0.000160915 -0.000043110 -0.000267271 ------------------------------------------------------------------- Cartesian Forces: Max 0.000285628 RMS 0.000158112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000647982 RMS 0.000287485 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -3.79D-05 DEPred=-1.93D-05 R= 1.96D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 1.8592D+00 3.3140D-01 Trust test= 1.96D+00 RLast= 1.10D-01 DXMaxT set to 1.11D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00239 0.08620 0.08899 0.10555 0.13226 Eigenvalues --- 0.13861 0.13865 0.13925 0.13926 0.16285 Eigenvalues --- 0.16622 0.17088 0.17093 0.17361 0.17837 Eigenvalues --- 0.18996 0.20603 0.26076 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-6.75112413D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.27906 -1.56082 0.13136 0.15040 Iteration 1 RMS(Cart)= 0.02288695 RMS(Int)= 0.00025474 Iteration 2 RMS(Cart)= 0.00019795 RMS(Int)= 0.00017723 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00017723 ClnCor: largest displacement from symmetrization is 2.13D-11 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29885 -0.00006 0.00298 -0.00344 -0.00046 4.29839 R2 4.34285 0.00007 -0.00202 0.00102 -0.00100 4.34185 R3 4.34285 0.00007 -0.00202 0.00102 -0.00100 4.34185 R4 3.95680 -0.00005 -0.00100 0.00058 -0.00042 3.95638 R5 4.29843 -0.00001 0.00180 -0.00112 0.00068 4.29911 R6 3.95672 -0.00003 -0.00080 0.00047 -0.00033 3.95639 R7 4.34323 0.00004 -0.00224 0.00098 -0.00127 4.34196 R8 4.34323 0.00004 -0.00224 0.00098 -0.00127 4.34196 A1 1.92391 0.00031 0.00234 0.00086 0.00312 1.92703 A2 1.92391 0.00031 0.00234 0.00086 0.00312 1.92703 A3 2.13150 -0.00065 -0.00809 -0.00068 -0.00876 2.12274 A4 1.57777 -0.00050 -0.00102 -0.00156 -0.00214 1.57563 A5 1.91349 0.00030 0.00335 0.00015 0.00341 1.91691 A6 1.91349 0.00030 0.00335 0.00015 0.00341 1.91691 A7 2.13151 -0.00064 -0.00870 -0.00042 -0.00911 2.12240 A8 1.92439 0.00031 0.00270 0.00034 0.00295 1.92735 A9 1.92439 0.00031 0.00270 0.00034 0.00295 1.92735 A10 1.91307 0.00029 0.00335 0.00050 0.00377 1.91683 A11 1.91307 0.00029 0.00335 0.00050 0.00377 1.91683 A12 1.57760 -0.00049 -0.00092 -0.00154 -0.00202 1.57558 A13 1.56379 0.00049 0.00008 0.00157 0.00219 1.56598 A14 1.56379 0.00049 0.00008 0.00157 0.00219 1.56598 D1 -1.93564 -0.00022 -0.02014 -0.00174 -0.02195 -1.95760 D2 0.01539 -0.00004 -0.01767 -0.00130 -0.01897 -0.00358 D3 1.95368 0.00013 -0.01401 -0.00171 -0.01564 1.93803 D4 1.93564 0.00022 0.02014 0.00174 0.02195 1.95760 D5 -0.01539 0.00004 0.01767 0.00130 0.01897 0.00358 D6 -1.95368 -0.00013 0.01401 0.00171 0.01564 -1.93803 D7 -1.96695 -0.00015 0.01471 0.00150 0.01614 -1.95082 D8 1.92231 0.00020 0.02138 0.00131 0.02277 1.94508 D9 -0.01539 0.00004 0.01766 0.00130 0.01897 0.00358 D10 1.96695 0.00015 -0.01471 -0.00150 -0.01614 1.95082 D11 -1.92231 -0.00020 -0.02138 -0.00131 -0.02277 -1.94508 D12 0.01539 -0.00004 -0.01766 -0.00130 -0.01897 -0.00358 Item Value Threshold Converged? Maximum Force 0.000648 0.000450 NO RMS Force 0.000287 0.000300 YES Maximum Displacement 0.060089 0.001800 NO RMS Displacement 0.022858 0.001200 NO Predicted change in Energy=-7.774439D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.887949 0.918282 -0.974803 2 13 0 1.250747 -0.523051 0.988859 3 35 0 1.956172 0.556604 2.862971 4 35 0 -1.599346 -0.153022 -2.850985 5 17 0 1.949442 -2.433814 0.494781 6 17 0 1.404929 0.859974 -0.839456 7 17 0 -1.042042 -0.471258 0.848503 8 17 0 -1.580736 2.828970 -0.472220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.241516 0.000000 3 Br 4.790443 2.274990 0.000000 4 Br 2.274607 4.796285 6.767169 0.000000 5 Cl 4.631092 2.093634 3.814574 5.384242 0.000000 6 Cl 2.297609 2.297665 3.755512 3.754740 3.595236 7 Cl 2.297609 2.297665 3.755512 3.754740 3.595236 8 Cl 2.093626 4.624726 5.366271 3.814596 6.410471 6 7 8 6 Cl 0.000000 7 Cl 3.257153 0.000000 8 Cl 3.595275 3.595275 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.942609 -1.317274 0.000000 2 13 0 -0.945100 1.317870 0.000000 3 35 0 0.011738 3.381856 0.000000 4 35 0 -0.004563 -3.385293 0.000000 5 17 0 -3.024297 1.072426 0.000000 6 17 0 -0.004563 -0.002127 1.628577 7 17 0 -0.004563 -0.002127 -1.628577 8 17 0 3.020559 -1.061551 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6230687 0.2269167 0.1894733 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 87 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 42 symmetry adapted basis functions of A" symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 824.1907285989 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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. 2 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= 7.58D-03 NBF= 82 42 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 82 42 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000000 0.000000 -0.003473 Ang= -0.40 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A") (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") 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=45328820. 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) = -2352.41631399 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0097 2 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 -0.000114010 0.000016214 -0.000152489 2 13 0.000141618 -0.000011832 0.000195966 3 35 0.000018480 -0.000084491 -0.000039845 4 35 -0.000058449 0.000046245 -0.000048260 5 17 0.000033731 -0.000034257 0.000021881 6 17 -0.000006169 0.000009409 0.000033897 7 17 0.000021410 0.000024413 0.000014872 8 17 -0.000036611 0.000034298 -0.000026023 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195966 RMS 0.000070887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000226744 RMS 0.000099618 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 Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -2.09D-05 DEPred=-7.77D-06 R= 2.69D+00 TightC=F SS= 1.41D+00 RLast= 6.87D-02 DXNew= 1.8592D+00 2.0618D-01 Trust test= 2.69D+00 RLast= 6.87D-02 DXMaxT set to 1.11D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00280 0.06292 0.08925 0.10507 0.12840 Eigenvalues --- 0.13854 0.13855 0.13914 0.13915 0.15544 Eigenvalues --- 0.16272 0.16951 0.17088 0.17102 0.17840 Eigenvalues --- 0.18513 0.19010 0.22354 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-8.78814811D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.49706 -0.90663 0.16032 0.35510 -0.10585 Iteration 1 RMS(Cart)= 0.00630241 RMS(Int)= 0.00001277 Iteration 2 RMS(Cart)= 0.00001395 RMS(Int)= 0.00000355 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000355 ClnCor: largest displacement from symmetrization is 3.57D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29839 0.00004 -0.00047 0.00098 0.00051 4.29889 R2 4.34185 0.00011 0.00088 0.00019 0.00107 4.34292 R3 4.34185 0.00011 0.00088 0.00019 0.00107 4.34292 R4 3.95638 0.00003 -0.00048 0.00055 0.00007 3.95645 R5 4.29911 -0.00006 0.00018 -0.00123 -0.00106 4.29805 R6 3.95639 0.00004 -0.00016 0.00026 0.00010 3.95649 R7 4.34196 0.00009 0.00072 0.00016 0.00088 4.34283 R8 4.34196 0.00009 0.00072 0.00016 0.00088 4.34283 A1 1.92703 0.00011 0.00105 0.00022 0.00127 1.92830 A2 1.92703 0.00011 0.00105 0.00022 0.00127 1.92830 A3 2.12274 -0.00013 -0.00180 -0.00005 -0.00185 2.12089 A4 1.57563 -0.00023 -0.00175 -0.00012 -0.00186 1.57377 A5 1.91691 0.00005 0.00076 -0.00014 0.00063 1.91754 A6 1.91691 0.00005 0.00076 -0.00014 0.00063 1.91754 A7 2.12240 -0.00011 -0.00166 0.00000 -0.00166 2.12073 A8 1.92735 0.00008 0.00126 -0.00003 0.00123 1.92857 A9 1.92735 0.00008 0.00126 -0.00003 0.00123 1.92857 A10 1.91683 0.00007 0.00043 0.00008 0.00052 1.91735 A11 1.91683 0.00007 0.00043 0.00008 0.00052 1.91735 A12 1.57558 -0.00022 -0.00167 -0.00011 -0.00178 1.57380 A13 1.56598 0.00022 0.00171 0.00012 0.00183 1.56781 A14 1.56598 0.00022 0.00171 0.00012 0.00183 1.56781 D1 -1.95760 -0.00003 0.00454 -0.00030 0.00424 -1.95335 D2 -0.00358 0.00002 0.00514 -0.00008 0.00506 0.00148 D3 1.93803 -0.00001 0.00540 -0.00030 0.00510 1.94313 D4 1.95760 0.00003 -0.00454 0.00030 -0.00424 1.95335 D5 0.00358 -0.00002 -0.00514 0.00008 -0.00506 -0.00148 D6 -1.93803 0.00001 -0.00540 0.00030 -0.00510 -1.94313 D7 -1.95082 -0.00003 -0.00601 0.00016 -0.00585 -1.95667 D8 1.94508 -0.00002 -0.00524 0.00013 -0.00512 1.93996 D9 0.00358 -0.00002 -0.00514 0.00008 -0.00506 -0.00148 D10 1.95082 0.00003 0.00601 -0.00016 0.00585 1.95667 D11 -1.94508 0.00002 0.00524 -0.00013 0.00512 -1.93996 D12 -0.00358 0.00002 0.00514 -0.00008 0.00506 0.00148 Item Value Threshold Converged? Maximum Force 0.000227 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.016280 0.001800 NO RMS Displacement 0.006298 0.001200 NO Predicted change in Energy=-6.886441D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.889202 0.919151 -0.975934 2 13 0 1.251915 -0.522978 0.990609 3 35 0 1.963281 0.548208 2.866655 4 35 0 -1.597369 -0.156731 -2.851045 5 17 0 1.947100 -2.433754 0.491433 6 17 0 1.403998 0.864588 -0.835021 7 17 0 -1.041302 -0.465735 0.851786 8 17 0 -1.587204 2.829935 -0.480835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245214 0.000000 3 Br 4.799974 2.274430 0.000000 4 Br 2.274877 4.796964 6.772538 0.000000 5 Cl 4.630308 2.093686 3.812354 5.377755 0.000000 6 Cl 2.298174 2.298129 3.757034 3.757080 3.596317 7 Cl 2.298174 2.298129 3.757034 3.757080 3.596317 8 Cl 2.093662 4.633333 5.386828 3.812896 6.414283 6 7 8 6 Cl 0.000000 7 Cl 3.254930 0.000000 8 Cl 3.596572 3.596572 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.945778 -1.319175 0.000000 2 13 0 -0.944153 1.318926 0.000000 3 35 0 0.002174 3.387136 0.000000 4 35 0 -0.005955 -3.385396 0.000000 5 17 0 -3.022579 1.066595 0.000000 6 17 0 0.002174 0.000891 1.627465 7 17 0 0.002174 0.000891 -1.627465 8 17 0 3.024771 -1.071768 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6235939 0.2264877 0.1891866 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 87 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 42 symmetry adapted basis functions of A" symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.9604575555 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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. 2 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= 7.61D-03 NBF= 82 42 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 82 42 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000324 Ang= -0.04 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=45328820. 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) = -2352.41631590 A.U. after 8 cycles NFock= 8 Conv=0.13D-08 -V/T= 2.0097 2 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 -0.000028022 -0.000045050 -0.000076151 2 13 0.000007503 -0.000022068 -0.000006528 3 35 0.000022261 0.000023707 0.000050968 4 35 0.000006265 0.000038762 0.000039653 5 17 0.000002792 -0.000020514 -0.000012131 6 17 0.000014307 0.000013898 -0.000017920 7 17 -0.000024331 -0.000007122 0.000008733 8 17 -0.000000777 0.000018388 0.000013376 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076151 RMS 0.000027764 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000062474 RMS 0.000018525 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 5 6 7 8 9 10 DE= -1.91D-06 DEPred=-6.89D-07 R= 2.77D+00 TightC=F SS= 1.41D+00 RLast= 1.85D-02 DXNew= 1.8592D+00 5.5584D-02 Trust test= 2.77D+00 RLast= 1.85D-02 DXMaxT set to 1.11D+00 ITU= 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00240 0.06625 0.09315 0.09768 0.12049 Eigenvalues --- 0.13116 0.13833 0.13833 0.13896 0.13898 Eigenvalues --- 0.16275 0.16781 0.17088 0.17099 0.17842 Eigenvalues --- 0.18439 0.19013 0.21260 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.83243217D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95810 0.12175 -0.16075 0.12449 -0.04359 Iteration 1 RMS(Cart)= 0.00143492 RMS(Int)= 0.00000769 Iteration 2 RMS(Cart)= 0.00000076 RMS(Int)= 0.00000767 ClnCor: largest displacement from symmetrization is 2.00D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29889 -0.00005 -0.00028 -0.00023 -0.00050 4.29839 R2 4.34292 0.00002 -0.00006 0.00018 0.00012 4.34304 R3 4.34292 0.00002 -0.00006 0.00018 0.00012 4.34304 R4 3.95645 0.00002 0.00009 -0.00006 0.00003 3.95648 R5 4.29805 0.00006 -0.00003 0.00063 0.00060 4.29865 R6 3.95649 0.00002 0.00006 -0.00002 0.00004 3.95653 R7 4.34283 0.00003 -0.00006 0.00023 0.00017 4.34300 R8 4.34283 0.00003 -0.00006 0.00023 0.00017 4.34300 A1 1.92830 0.00002 0.00006 0.00012 0.00019 1.92849 A2 1.92830 0.00002 0.00006 0.00012 0.00019 1.92849 A3 2.12089 -0.00001 -0.00023 0.00011 -0.00013 2.12076 A4 1.57377 -0.00001 0.00001 -0.00011 -0.00012 1.57364 A5 1.91754 -0.00001 0.00009 -0.00015 -0.00006 1.91748 A6 1.91754 -0.00001 0.00009 -0.00015 -0.00006 1.91748 A7 2.12073 0.00000 -0.00024 0.00016 -0.00008 2.12066 A8 1.92857 0.00000 0.00004 0.00001 0.00005 1.92863 A9 1.92857 0.00000 0.00004 0.00001 0.00005 1.92863 A10 1.91735 0.00000 0.00011 -0.00006 0.00005 1.91740 A11 1.91735 0.00000 0.00011 -0.00006 0.00005 1.91740 A12 1.57380 -0.00001 0.00001 -0.00013 -0.00015 1.57366 A13 1.56781 0.00001 0.00004 0.00012 0.00014 1.56794 A14 1.56781 0.00001 0.00004 0.00012 0.00014 1.56794 D1 -1.95335 -0.00002 -0.00098 -0.00036 -0.00133 -1.95469 D2 0.00148 0.00000 -0.00090 -0.00025 -0.00115 0.00033 D3 1.94313 -0.00001 -0.00079 -0.00048 -0.00127 1.94186 D4 1.95335 0.00002 0.00098 0.00036 0.00133 1.95469 D5 -0.00148 0.00000 0.00090 0.00025 0.00115 -0.00033 D6 -1.94313 0.00001 0.00079 0.00048 0.00127 -1.94186 D7 -1.95667 0.00000 0.00085 0.00029 0.00115 -1.95552 D8 1.93996 -0.00001 0.00104 0.00012 0.00116 1.94112 D9 -0.00148 0.00000 0.00090 0.00025 0.00115 -0.00033 D10 1.95667 0.00000 -0.00085 -0.00029 -0.00115 1.95552 D11 -1.93996 0.00001 -0.00104 -0.00012 -0.00116 -1.94112 D12 0.00148 0.00000 -0.00090 -0.00025 -0.00115 0.00033 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.003315 0.001800 NO RMS Displacement 0.001435 0.001200 NO Predicted change in Energy=-8.068518D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.889299 0.918977 -0.976212 2 13 0 1.252035 -0.523164 0.990637 3 35 0 1.962402 0.549651 2.866518 4 35 0 -1.598726 -0.154977 -2.851629 5 17 0 1.948310 -2.433971 0.493017 6 17 0 1.403979 0.863340 -0.835926 7 17 0 -1.041238 -0.466938 0.850823 8 17 0 -1.586246 2.829766 -0.479579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245547 0.000000 3 Br 4.799497 2.274748 0.000000 4 Br 2.274610 4.798480 6.773133 0.000000 5 Cl 4.631729 2.093707 3.812571 5.381629 0.000000 6 Cl 2.298239 2.298219 3.757436 3.757162 3.596476 7 Cl 2.298239 2.298219 3.757436 3.757162 3.596476 8 Cl 2.093680 4.632441 5.384068 3.812541 6.414511 6 7 8 6 Cl 0.000000 7 Cl 3.254820 0.000000 8 Cl 3.596562 3.596562 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.946330 -1.318518 0.000000 2 13 0 -0.945904 1.318341 0.000000 3 35 0 0.000511 3.386861 0.000000 4 35 0 -0.001430 -3.386271 0.000000 5 17 0 -3.024364 1.066122 0.000000 6 17 0 0.000511 0.000143 1.627410 7 17 0 0.000511 0.000143 -1.627410 8 17 0 3.024906 -1.067487 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6236272 0.2264456 0.1891585 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 87 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 42 symmetry adapted basis functions of A" symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.9348695754 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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. 2 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= 7.62D-03 NBF= 82 42 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 82 42 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000437 Ang= -0.05 deg. Initial guess orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') Virtual (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") (A") Keep R1 ints in memory in symmetry-blocked form, NReq=45328820. 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) = -2352.41631610 A.U. after 6 cycles NFock= 6 Conv=0.89D-08 -V/T= 2.0097 2 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 -0.000000218 -0.000014058 -0.000011404 2 13 0.000015750 0.000016612 0.000035933 3 35 -0.000005574 -0.000014503 -0.000019518 4 35 -0.000009504 0.000001881 -0.000012295 5 17 -0.000001707 -0.000011041 -0.000011182 6 17 0.000015034 0.000010324 -0.000007923 7 17 -0.000014445 -0.000005713 0.000012413 8 17 0.000000665 0.000016498 0.000013975 ------------------------------------------------------------------- Cartesian Forces: Max 0.000035933 RMS 0.000013722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022384 RMS 0.000008433 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 5 6 7 8 9 10 11 DE= -2.05D-07 DEPred=-8.07D-08 R= 2.54D+00 Trust test= 2.54D+00 RLast= 4.28D-03 DXMaxT set to 1.11D+00 ITU= 0 1 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00210 0.06464 0.07675 0.11922 0.12717 Eigenvalues --- 0.13630 0.13831 0.13831 0.13895 0.13896 Eigenvalues --- 0.16216 0.16825 0.17088 0.17145 0.17842 Eigenvalues --- 0.18494 0.19125 0.20833 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-6.71278236D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.06008 0.03523 -0.14102 0.09607 -0.05036 Iteration 1 RMS(Cart)= 0.00048253 RMS(Int)= 0.00000794 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000794 ClnCor: largest displacement from symmetrization is 2.41D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29839 0.00001 0.00010 -0.00004 0.00006 4.29845 R2 4.34304 0.00001 0.00006 0.00004 0.00011 4.34315 R3 4.34304 0.00001 0.00006 0.00004 0.00011 4.34315 R4 3.95648 0.00002 -0.00002 0.00012 0.00010 3.95658 R5 4.29865 -0.00002 -0.00007 -0.00010 -0.00017 4.29849 R6 3.95653 0.00001 -0.00003 0.00009 0.00006 3.95659 R7 4.34300 0.00001 0.00006 0.00005 0.00012 4.34312 R8 4.34300 0.00001 0.00006 0.00005 0.00012 4.34312 A1 1.92849 0.00001 0.00002 0.00006 0.00009 1.92858 A2 1.92849 0.00001 0.00002 0.00006 0.00009 1.92858 A3 2.12076 0.00000 0.00009 -0.00004 0.00005 2.12081 A4 1.57364 0.00000 -0.00003 0.00005 -0.00001 1.57363 A5 1.91748 -0.00001 -0.00007 -0.00005 -0.00012 1.91736 A6 1.91748 -0.00001 -0.00007 -0.00005 -0.00012 1.91736 A7 2.12066 0.00001 0.00010 -0.00001 0.00009 2.12074 A8 1.92863 0.00000 -0.00004 0.00003 -0.00001 1.92862 A9 1.92863 0.00000 -0.00004 0.00003 -0.00001 1.92862 A10 1.91740 0.00000 -0.00001 -0.00004 -0.00004 1.91736 A11 1.91740 0.00000 -0.00001 -0.00004 -0.00004 1.91736 A12 1.57366 0.00000 -0.00003 0.00004 -0.00001 1.57365 A13 1.56794 0.00000 0.00008 -0.00004 0.00001 1.56795 A14 1.56794 0.00000 0.00008 -0.00004 0.00001 1.56795 D1 -1.95469 -0.00001 -0.00031 -0.00015 -0.00046 -1.95514 D2 0.00033 0.00000 -0.00029 -0.00006 -0.00035 -0.00002 D3 1.94186 -0.00001 -0.00039 -0.00010 -0.00049 1.94137 D4 1.95469 0.00001 0.00031 0.00015 0.00046 1.95514 D5 -0.00033 0.00000 0.00029 0.00006 0.00035 0.00002 D6 -1.94186 0.00001 0.00039 0.00010 0.00049 -1.94137 D7 -1.95552 0.00000 0.00036 0.00000 0.00036 -1.95515 D8 1.94112 -0.00001 0.00027 0.00002 0.00029 1.94141 D9 -0.00033 0.00000 0.00029 0.00006 0.00035 0.00002 D10 1.95552 0.00000 -0.00036 0.00000 -0.00036 1.95515 D11 -1.94112 0.00001 -0.00027 -0.00002 -0.00029 -1.94141 D12 0.00033 0.00000 -0.00029 -0.00006 -0.00035 -0.00002 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001062 0.001800 YES RMS Displacement 0.000483 0.001200 YES Predicted change in Energy=-1.142040D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.2746 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2982 -DE/DX = 0.0 ! ! R3 R(1,7) 2.2982 -DE/DX = 0.0 ! ! R4 R(1,8) 2.0937 -DE/DX = 0.0 ! ! R5 R(2,3) 2.2747 -DE/DX = 0.0 ! ! R6 R(2,5) 2.0937 -DE/DX = 0.0 ! ! R7 R(2,6) 2.2982 -DE/DX = 0.0 ! ! R8 R(2,7) 2.2982 -DE/DX = 0.0 ! ! A1 A(4,1,6) 110.4943 -DE/DX = 0.0 ! ! A2 A(4,1,7) 110.4943 -DE/DX = 0.0 ! ! A3 A(4,1,8) 121.5108 -DE/DX = 0.0 ! ! A4 A(6,1,7) 90.163 -DE/DX = 0.0 ! ! A5 A(6,1,8) 109.8633 -DE/DX = 0.0 ! ! A6 A(7,1,8) 109.8633 -DE/DX = 0.0 ! ! A7 A(3,2,5) 121.5046 -DE/DX = 0.0 ! ! A8 A(3,2,6) 110.5021 -DE/DX = 0.0 ! ! A9 A(3,2,7) 110.5021 -DE/DX = 0.0 ! ! A10 A(5,2,6) 109.8592 -DE/DX = 0.0 ! ! A11 A(5,2,7) 109.8592 -DE/DX = 0.0 ! ! A12 A(6,2,7) 90.164 -DE/DX = 0.0 ! ! A13 A(1,6,2) 89.8365 -DE/DX = 0.0 ! ! A14 A(1,7,2) 89.8365 -DE/DX = 0.0 ! ! D1 D(4,1,6,2) -111.9954 -DE/DX = 0.0 ! ! D2 D(7,1,6,2) 0.0188 -DE/DX = 0.0 ! ! D3 D(8,1,6,2) 111.2603 -DE/DX = 0.0 ! ! D4 D(4,1,7,2) 111.9954 -DE/DX = 0.0 ! ! D5 D(6,1,7,2) -0.0188 -DE/DX = 0.0 ! ! D6 D(8,1,7,2) -111.2603 -DE/DX = 0.0 ! ! D7 D(3,2,6,1) -112.043 -DE/DX = 0.0 ! ! D8 D(5,2,6,1) 111.218 -DE/DX = 0.0 ! ! D9 D(7,2,6,1) -0.0188 -DE/DX = 0.0 ! ! D10 D(3,2,7,1) 112.043 -DE/DX = 0.0 ! ! D11 D(5,2,7,1) -111.218 -DE/DX = 0.0 ! ! D12 D(6,2,7,1) 0.0188 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.889299 0.918977 -0.976212 2 13 0 1.252035 -0.523164 0.990637 3 35 0 1.962402 0.549651 2.866518 4 35 0 -1.598726 -0.154977 -2.851629 5 17 0 1.948310 -2.433971 0.493017 6 17 0 1.403979 0.863340 -0.835926 7 17 0 -1.041238 -0.466938 0.850823 8 17 0 -1.586246 2.829766 -0.479579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245547 0.000000 3 Br 4.799497 2.274748 0.000000 4 Br 2.274610 4.798480 6.773133 0.000000 5 Cl 4.631729 2.093707 3.812571 5.381629 0.000000 6 Cl 2.298239 2.298219 3.757436 3.757162 3.596476 7 Cl 2.298239 2.298219 3.757436 3.757162 3.596476 8 Cl 2.093680 4.632441 5.384068 3.812541 6.414511 6 7 8 6 Cl 0.000000 7 Cl 3.254820 0.000000 8 Cl 3.596562 3.596562 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.946330 -1.318518 0.000000 2 13 0 -0.945904 1.318341 0.000000 3 35 0 0.000511 3.386861 0.000000 4 35 0 -0.001430 -3.386271 0.000000 5 17 0 -3.024364 1.066122 0.000000 6 17 0 0.000511 0.000143 1.627410 7 17 0 0.000511 0.000143 -1.627410 8 17 0 3.024906 -1.067487 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6236272 0.2264456 0.1891585 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A") (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A") (A') (A') (A") (A') (A') (A") (A") (A") (A') (A') Virtual (A') (A') (A") (A') (A') (A") (A') (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A') (A") (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A") (A') (A") (A') (A') (A') (A') (A') (A') (A') (A") (A") (A") (A') (A') (A') (A") (A") (A') (A') (A") (A") (A') (A') (A') (A') (A") (A") (A') (A') (A') (A') The electronic state is 1-A'. Alpha occ. eigenvalues -- -101.59181-101.59179-101.53725-101.53724 -56.16347 Alpha occ. eigenvalues -- -56.16346 -9.52754 -9.52748 -9.47102 -9.47100 Alpha occ. eigenvalues -- -7.28551 -7.28549 -7.28463 -7.28462 -7.28120 Alpha occ. eigenvalues -- -7.28117 -7.23064 -7.23063 -7.22598 -7.22596 Alpha occ. eigenvalues -- -7.22576 -7.22575 -4.25131 -4.25130 -2.80530 Alpha occ. eigenvalues -- -2.80530 -2.80451 -2.80448 -2.80280 -2.80279 Alpha occ. eigenvalues -- -0.91063 -0.88774 -0.83731 -0.83557 -0.78030 Alpha occ. eigenvalues -- -0.77929 -0.51121 -0.50844 -0.46391 -0.43349 Alpha occ. eigenvalues -- -0.42999 -0.41234 -0.40894 -0.40139 -0.38860 Alpha occ. eigenvalues -- -0.37178 -0.35667 -0.35274 -0.34934 -0.34827 Alpha occ. eigenvalues -- -0.32583 -0.32052 -0.32036 -0.31844 Alpha virt. eigenvalues -- -0.06385 -0.04770 -0.03206 0.01407 0.01977 Alpha virt. eigenvalues -- 0.02805 0.03041 0.05050 0.08435 0.11545 Alpha virt. eigenvalues -- 0.13243 0.14620 0.15187 0.16966 0.18323 Alpha virt. eigenvalues -- 0.19610 0.27903 0.32940 0.33019 0.33245 Alpha virt. eigenvalues -- 0.33677 0.35196 0.37261 0.37425 0.37832 Alpha virt. eigenvalues -- 0.41237 0.43372 0.44139 0.47423 0.47872 Alpha virt. eigenvalues -- 0.49367 0.52525 0.53265 0.53313 0.53581 Alpha virt. eigenvalues -- 0.54348 0.55210 0.55376 0.58853 0.61789 Alpha virt. eigenvalues -- 0.61942 0.63474 0.63956 0.64573 0.64674 Alpha virt. eigenvalues -- 0.67044 0.68869 0.74327 0.79835 0.80542 Alpha virt. eigenvalues -- 0.81852 0.84458 0.84681 0.84804 0.85496 Alpha virt. eigenvalues -- 0.85650 0.86736 0.89812 0.95096 0.95466 Alpha virt. eigenvalues -- 0.96894 0.97992 1.05152 1.06562 1.09200 Alpha virt. eigenvalues -- 1.14459 1.25526 1.25849 19.29840 19.41017 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.291243 -0.044287 -0.001684 0.448376 -0.004649 0.199118 2 Al -0.044287 11.291247 0.448346 -0.001674 0.419927 0.199114 3 Br -0.001684 0.448346 6.756565 -0.000003 -0.017318 -0.018019 4 Br 0.448376 -0.001674 -0.000003 6.756482 0.000002 -0.018029 5 Cl -0.004649 0.419927 -0.017318 0.000002 16.822894 -0.018498 6 Cl 0.199118 0.199114 -0.018019 -0.018029 -0.018498 16.883979 7 Cl 0.199118 0.199114 -0.018019 -0.018029 -0.018498 -0.050007 8 Cl 0.419942 -0.004649 0.000002 -0.017318 -0.000003 -0.018494 7 8 1 Al 0.199118 0.419942 2 Al 0.199114 -0.004649 3 Br -0.018019 0.000002 4 Br -0.018029 -0.017318 5 Cl -0.018498 -0.000003 6 Cl -0.050007 -0.018494 7 Cl 16.883979 -0.018494 8 Cl -0.018494 16.822841 Mulliken charges: 1 1 Al 0.492823 2 Al 0.492862 3 Br -0.149870 4 Br -0.149806 5 Cl -0.183855 6 Cl -0.159164 7 Cl -0.159164 8 Cl -0.183826 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492823 2 Al 0.492862 3 Br -0.149870 4 Br -0.149806 5 Cl -0.183855 6 Cl -0.159164 7 Cl -0.159164 8 Cl -0.183826 Electronic spatial extent (au): = 2637.0473 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0013 Y= -0.0003 Z= 0.0000 Tot= 0.0013 Quadrupole moment (field-independent basis, Debye-Ang): XX= -114.8523 YY= -116.6782 ZZ= -102.9078 XY= 0.8453 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3729 YY= -5.1988 ZZ= 8.5716 XY= 0.8453 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0354 YYY= 0.0054 ZZZ= 0.0000 XYY= -0.0094 XXY= 0.0088 XXZ= 0.0000 XZZ= -0.0092 YZZ= 0.0054 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1718.9603 YYYY= -2782.1167 ZZZZ= -521.4499 XXXY= 371.1332 XXXZ= 0.0000 YYYX= 363.3565 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -735.8045 XXZZ= -364.0360 YYZZ= -530.6707 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 103.7646 N-N= 8.239348695754D+02 E-N=-7.231297674149D+03 KE= 2.329924363837D+03 Symmetry A' KE= 1.735906743743D+03 Symmetry A" KE= 5.940176200941D+02 1\1\GINC-CX1-29-9-3\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\20-Nov-2013\ 0\\# opt b3lyp/gen geom=connectivity pseudo=read gfinput\\opt-br-up-do wn\\0,1\Al,-0.8892992276,0.9189765228,-0.9762118911\Al,1.2520353337,-0 .5231637621,0.9906368227\Br,1.9624015359,0.5496506047,2.8665175464\Br, -1.5987259095,-0.1549770071,-2.8516290439\Cl,1.9483102655,-2.433970731 3,0.4930166324\Cl,1.403979392,0.8633399448,-0.8359260217\Cl,-1.0412379 236,-0.4669378773,0.8508234915\Cl,-1.5862456028,2.82976623,-0.47957868 09\\Version=ES64L-G09RevD.01\State=1-A'\HF=-2352.4163161\RMSD=8.920e-0 9\RMSF=1.372e-05\Dipole=-0.0002592,0.0004604,-0.0000125\Quadrupole=1.8 653614,-0.9205632,-0.9447982,2.9263024,-4.2263793,-1.5098499\PG=CS [SG (Al2Br2Cl2),X(Cl2)]\\@ JUST WHEN YOU THINK YOU'VE GOT THE WORLD ON A STRING, YOU FIND OUT IT'S YOUR LEASH. Job cpu time: 0 days 0 hours 5 minutes 42.7 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 20 13:29:32 2013.