Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/80168/Gau-9767.inp" -scrdir="/home/scan-user-1/run/80168/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 9768. 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 15-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5416175.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; ------------------------ Al2Cl4Br2 B Optimisation ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl -3.91619 -1.93671 1.43766 Cl 0.0963 1.93128 1.43751 Cl -3.10262 1.29241 -0.00046 Cl -0.66999 -1.28675 -0.00003 Br -3.97793 -1.99816 -1.5596 Br 0.15779 1.99183 -1.55993 Al -3.19846 -1.21849 0.00009 Al -0.62156 1.21278 0.00014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.76 estimate D2E/DX2 ! ! R2 R(2,8) 1.76 estimate D2E/DX2 ! ! R3 R(3,7) 2.5127 estimate D2E/DX2 ! ! R4 R(3,8) 2.4823 estimate D2E/DX2 ! ! R5 R(4,7) 2.5294 estimate D2E/DX2 ! ! R6 R(4,8) 2.5 estimate D2E/DX2 ! ! R7 R(5,7) 1.91 estimate D2E/DX2 ! ! R8 R(6,8) 1.91 estimate D2E/DX2 ! ! A1 A(7,3,8) 90.3477 estimate D2E/DX2 ! ! A2 A(7,4,8) 89.5636 estimate D2E/DX2 ! ! A3 A(1,7,3) 115.0568 estimate D2E/DX2 ! ! A4 A(1,7,4) 113.371 estimate D2E/DX2 ! ! A5 A(1,7,5) 109.5109 estimate D2E/DX2 ! ! A6 A(3,7,4) 89.3607 estimate D2E/DX2 ! ! A7 A(3,7,5) 115.0428 estimate D2E/DX2 ! ! A8 A(4,7,5) 113.3843 estimate D2E/DX2 ! ! A9 A(2,8,3) 113.2513 estimate D2E/DX2 ! ! A10 A(2,8,4) 114.5895 estimate D2E/DX2 ! ! A11 A(2,8,6) 109.5196 estimate D2E/DX2 ! ! A12 A(3,8,4) 90.728 estimate D2E/DX2 ! ! A13 A(3,8,6) 113.2375 estimate D2E/DX2 ! ! A14 A(4,8,6) 114.5603 estimate D2E/DX2 ! ! D1 D(8,3,7,1) 115.6228 estimate D2E/DX2 ! ! D2 D(8,3,7,4) -0.0165 estimate D2E/DX2 ! ! D3 D(8,3,7,5) -115.6679 estimate D2E/DX2 ! ! D4 D(7,3,8,2) -117.2669 estimate D2E/DX2 ! ! D5 D(7,3,8,4) 0.0167 estimate D2E/DX2 ! ! D6 D(7,3,8,6) 117.2645 estimate D2E/DX2 ! ! D7 D(8,4,7,1) -117.15 estimate D2E/DX2 ! ! D8 D(8,4,7,3) 0.0164 estimate D2E/DX2 ! ! D9 D(8,4,7,5) 117.1701 estimate D2E/DX2 ! ! D10 D(7,4,8,2) 116.0864 estimate D2E/DX2 ! ! D11 D(7,4,8,3) -0.0166 estimate D2E/DX2 ! ! D12 D(7,4,8,6) -116.097 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 17 0 -3.916194 -1.936706 1.437661 2 17 0 0.096296 1.931279 1.437512 3 17 0 -3.102623 1.292405 -0.000464 4 17 0 -0.669988 -1.286746 -0.000031 5 35 0 -3.977928 -1.998163 -1.559598 6 35 0 0.157785 1.991831 -1.559933 7 13 0 -3.198455 -1.218486 0.000090 8 13 0 -0.621557 1.212784 0.000135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 5.573274 0.000000 3 Cl 3.627294 3.564971 0.000000 4 Cl 3.609329 3.606856 3.545382 0.000000 5 Br 2.998525 6.404880 3.744983 3.725699 0.000000 6 Br 6.404395 2.998687 3.681222 3.723919 5.746666 7 Al 1.760000 4.779392 2.512719 2.529389 1.910000 8 Al 4.779163 1.760000 2.482343 2.500000 4.899814 6 7 8 6 Br 0.000000 7 Al 4.899403 0.000000 8 Al 1.910000 3.542807 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.790120 1.806406 -0.006855 2 17 0 2.783153 1.804261 -0.003344 3 17 0 0.037284 0.364920 -1.763319 4 17 0 -0.003560 0.370100 1.781824 5 35 0 -2.878295 -1.190817 -0.001508 6 35 0 2.868371 -1.193213 -0.000208 7 13 0 -1.775425 0.368447 -0.023253 8 13 0 1.767153 0.367275 0.017010 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7345841 0.2260866 0.2034732 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 17 No pseudopotential on this center. 2 17 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 6 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 7 13 No pseudopotential on this center. 8 13 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 0.2518010000D+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 **** 2 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 6 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.1398310000D+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 **** 8 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 **** There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 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 838.1476743682 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 696 LenP2D= 4209. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.85D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 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 canonical form, NReq=31230353. 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) = -2352.14899558 A.U. after 12 cycles NFock= 12 Conv=0.65D-08 -V/T= 2.0086 ********************************************************************** 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 -- -101.55219-101.54968-101.53121-101.52789 -56.11074 Alpha occ. eigenvalues -- -56.10637 -9.48435 -9.48158 -9.47552 -9.47226 Alpha occ. eigenvalues -- -7.24226 -7.24201 -7.23947 -7.23931 -7.23854 Alpha occ. eigenvalues -- -7.23580 -7.23385 -7.23056 -7.22995 -7.22930 Alpha occ. eigenvalues -- -7.22668 -7.22605 -4.22288 -4.21874 -2.77684 Alpha occ. eigenvalues -- -2.77542 -2.77273 -2.77256 -2.77128 -2.76838 Alpha occ. eigenvalues -- -0.88444 -0.88076 -0.84265 -0.83267 -0.81155 Alpha occ. eigenvalues -- -0.80820 -0.48174 -0.47737 -0.43070 -0.42463 Alpha occ. eigenvalues -- -0.41855 -0.41239 -0.40495 -0.39778 -0.37656 Alpha occ. eigenvalues -- -0.36608 -0.36513 -0.36388 -0.35852 -0.35690 Alpha occ. eigenvalues -- -0.33802 -0.33169 -0.32064 -0.31595 Alpha virt. eigenvalues -- -0.04551 -0.02704 0.00568 0.03884 0.04894 Alpha virt. eigenvalues -- 0.05273 0.05796 0.07599 0.11949 0.12225 Alpha virt. eigenvalues -- 0.13492 0.18779 0.19236 0.21626 0.23065 Alpha virt. eigenvalues -- 0.23938 0.29941 0.30283 0.32383 0.33820 Alpha virt. eigenvalues -- 0.34337 0.35207 0.35464 0.38011 0.38500 Alpha virt. eigenvalues -- 0.39808 0.40736 0.42940 0.47030 0.47352 Alpha virt. eigenvalues -- 0.50401 0.52100 0.53820 0.55577 0.56981 Alpha virt. eigenvalues -- 0.57131 0.57857 0.61054 0.61213 0.63048 Alpha virt. eigenvalues -- 0.63935 0.66340 0.69261 0.70941 0.73428 Alpha virt. eigenvalues -- 0.76615 0.81216 0.82157 0.83106 0.83313 Alpha virt. eigenvalues -- 0.84846 0.85237 0.85420 0.85982 0.87091 Alpha virt. eigenvalues -- 0.89309 0.92409 0.93499 1.02041 1.02972 Alpha virt. eigenvalues -- 1.04454 1.05275 1.06165 1.06916 1.07650 Alpha virt. eigenvalues -- 1.08152 1.46114 1.46708 19.34047 19.66557 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.543780 0.000015 -0.015050 -0.015993 -0.086487 -0.000001 2 Cl 0.000015 16.548861 -0.017499 -0.015987 -0.000001 -0.086585 3 Cl -0.015050 -0.017499 17.109769 -0.032115 -0.016504 -0.019183 4 Cl -0.015993 -0.015987 -0.032115 17.121940 -0.017478 -0.017443 5 Br -0.086487 -0.000001 -0.016504 -0.017478 6.430980 0.000013 6 Br -0.000001 -0.086585 -0.019183 -0.017443 0.000013 6.437107 7 Al 0.523385 -0.002434 0.164971 0.160467 0.582832 0.000205 8 Al -0.002376 0.524558 0.166701 0.167820 0.000070 0.583967 7 8 1 Cl 0.523385 -0.002376 2 Cl -0.002434 0.524558 3 Cl 0.164971 0.166701 4 Cl 0.160467 0.167820 5 Br 0.582832 0.000070 6 Br 0.000205 0.583967 7 Al 11.390390 -0.017051 8 Al -0.017051 11.391537 Mulliken charges: 1 1 Cl 0.052728 2 Cl 0.049071 3 Cl -0.341089 4 Cl -0.351211 5 Br 0.106574 6 Br 0.101919 7 Al 0.197234 8 Al 0.184775 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.052728 2 Cl 0.049071 3 Cl -0.341089 4 Cl -0.351211 5 Br 0.106574 6 Br 0.101919 7 Al 0.197234 8 Al 0.184775 Electronic spatial extent (au): = 2759.4945 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2318 Y= 0.3769 Z= -0.0997 Tot= 0.4535 Quadrupole moment (field-independent basis, Debye-Ang): XX= -103.9588 YY= -106.4913 ZZ= -105.9446 XY= -0.0455 XZ= 0.2088 YZ= -0.0375 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.5061 YY= -1.0264 ZZ= -0.4797 XY= -0.0455 XZ= 0.2088 YZ= -0.0375 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.1537 YYY= -82.0070 ZZZ= -0.6686 XYY= -0.6761 XXY= -24.4748 XXZ= -0.0550 XZZ= -0.3956 YZZ= -27.4026 YYZ= -0.0831 XYZ= 0.1147 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3171.1298 YYYY= -910.4070 ZZZZ= -624.0863 XXXY= 0.0935 XXXZ= -0.7069 YYYX= -0.1806 YYYZ= -0.0334 ZZZX= 0.3086 ZZZY= -0.1859 XXYY= -681.1973 XXZZ= -615.0168 YYZZ= -257.3657 XXYZ= 0.0217 YYXZ= -0.5167 ZZXY= -0.0112 N-N= 8.381476743682D+02 E-N=-7.262767291037D+03 KE= 2.332011911481D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 696 LenP2D= 4209. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 17 -0.087409547 -0.086650354 0.216453417 2 17 0.088042862 0.087316240 0.216822811 3 17 0.018547456 -0.023929610 0.000722573 4 17 -0.021925893 0.023019384 0.000697975 5 35 -0.076644931 -0.075860607 -0.190309575 6 35 0.077247398 0.076395194 -0.190765860 7 13 0.182468979 0.179713810 -0.026836354 8 13 -0.180326323 -0.180004057 -0.026784987 ------------------------------------------------------------------- Cartesian Forces: Max 0.216822811 RMS 0.121502321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.248633074 RMS 0.081497842 Search for a local minimum. Step number 1 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.09011 0.09074 0.09117 0.10258 Eigenvalues --- 0.10529 0.13785 0.13833 0.14120 0.14154 Eigenvalues --- 0.15165 0.15716 0.16973 0.25000 0.30459 Eigenvalues --- 0.30459 0.87115 0.87115 RFO step: Lambda=-2.85301131D-01 EMin= 2.30000184D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.477 Iteration 1 RMS(Cart)= 0.05444929 RMS(Int)= 0.00059644 Iteration 2 RMS(Cart)= 0.00101250 RMS(Int)= 0.00007169 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00007169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32592 0.24781 0.00000 0.10226 0.10226 3.42817 R2 3.32592 0.24863 0.00000 0.10260 0.10260 3.42852 R3 4.74835 -0.02040 0.00000 -0.02588 -0.02588 4.72247 R4 4.69095 -0.01722 0.00000 -0.02166 -0.02166 4.66929 R5 4.77985 -0.01992 0.00000 -0.02543 -0.02543 4.75442 R6 4.72432 -0.01970 0.00000 -0.02495 -0.02495 4.69936 R7 3.60938 0.21765 0.00000 0.17607 0.17607 3.78545 R8 3.60938 0.21849 0.00000 0.17676 0.17676 3.78613 A1 1.57686 0.00414 0.00000 0.00628 0.00636 1.58322 A2 1.56318 0.00444 0.00000 0.00672 0.00680 1.56998 A3 2.00812 -0.01296 0.00000 -0.01338 -0.01347 1.99465 A4 1.97870 -0.01031 0.00000 -0.01068 -0.01079 1.96790 A5 1.91133 0.03755 0.00000 0.04010 0.04013 1.95146 A6 1.55964 -0.00393 0.00000 -0.00599 -0.00607 1.55357 A7 2.00788 -0.01181 0.00000 -0.01215 -0.01222 1.99565 A8 1.97893 -0.00915 0.00000 -0.00943 -0.00953 1.96940 A9 1.97661 -0.00987 0.00000 -0.01020 -0.01032 1.96629 A10 1.99996 -0.01225 0.00000 -0.01264 -0.01274 1.98722 A11 1.91148 0.03677 0.00000 0.03946 0.03949 1.95097 A12 1.58350 -0.00465 0.00000 -0.00701 -0.00709 1.57641 A13 1.97637 -0.00868 0.00000 -0.00891 -0.00901 1.96735 A14 1.99946 -0.01111 0.00000 -0.01141 -0.01150 1.98796 D1 2.01800 -0.01584 0.00000 -0.01736 -0.01725 2.00075 D2 -0.00029 0.00052 0.00000 0.00056 0.00055 0.00027 D3 -2.01878 0.01532 0.00000 0.01681 0.01671 -2.00208 D4 -2.04669 0.01773 0.00000 0.01935 0.01927 -2.02743 D5 0.00029 -0.00053 0.00000 -0.00057 -0.00056 -0.00027 D6 2.04665 -0.01722 0.00000 -0.01881 -0.01873 2.02792 D7 -2.04465 0.01790 0.00000 0.01939 0.01931 -2.02535 D8 0.00029 -0.00052 0.00000 -0.00056 -0.00055 -0.00026 D9 2.04500 -0.01742 0.00000 -0.01888 -0.01880 2.02620 D10 2.02609 -0.01590 0.00000 -0.01754 -0.01743 2.00865 D11 -0.00029 0.00052 0.00000 0.00057 0.00056 0.00027 D12 -2.02628 0.01533 0.00000 0.01691 0.01682 -2.00946 Item Value Threshold Converged? Maximum Force 0.248633 0.000450 NO RMS Force 0.081498 0.000300 NO Maximum Displacement 0.170499 0.001800 NO RMS Displacement 0.054757 0.001200 NO Predicted change in Energy=-1.168702D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.914326 -1.934279 1.511227 2 17 0 0.095233 1.929090 1.510855 3 17 0 -3.094218 1.280349 0.008303 4 17 0 -0.680239 -1.275260 0.008661 5 35 0 -3.991372 -2.010608 -1.649823 6 35 0 0.172061 2.004624 -1.650149 7 13 0 -3.195488 -1.216624 0.008148 8 13 0 -0.624314 1.210907 0.008150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 5.567960 0.000000 3 Cl 3.642141 3.584846 0.000000 4 Cl 3.626476 3.622955 3.515456 0.000000 5 Br 3.162910 6.497033 3.792712 3.775567 0.000000 6 Br 6.496754 3.162840 3.734115 3.773024 5.784139 7 Al 1.814112 4.794006 2.499025 2.515933 2.003175 8 Al 4.793288 1.814293 2.470880 2.486796 4.946121 6 7 8 6 Br 0.000000 7 Al 4.946391 0.000000 8 Al 2.003536 3.536078 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.787163 1.900146 -0.006187 2 17 0 2.780796 1.897826 -0.002995 3 17 0 0.034372 0.394338 -1.748791 4 17 0 -0.002532 0.398530 1.766469 5 35 0 -2.896715 -1.260863 -0.001306 6 35 0 2.887424 -1.263215 -0.000582 7 13 0 -1.772086 0.396693 -0.021993 8 13 0 1.763788 0.395497 0.015966 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6845257 0.2249120 0.1979447 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 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 828.7204941816 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 696 LenP2D= 4195. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.97D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000101 -0.000113 -0.000019 Ang= -0.02 deg. 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 canonical form, NReq=31230353. 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) = -2352.26054740 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.0090 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 696 LenP2D= 4195. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 17 -0.062056331 -0.061202323 0.157416753 2 17 0.062587914 0.061754511 0.157674074 3 17 0.017958559 -0.022967899 0.000361532 4 17 -0.021270451 0.022161926 0.000348920 5 35 -0.044132365 -0.043324138 -0.116335780 6 35 0.044561722 0.043734872 -0.116583666 7 13 0.125092423 0.122076431 -0.041435403 8 13 -0.122741472 -0.122233380 -0.041446430 ------------------------------------------------------------------- Cartesian Forces: Max 0.157674074 RMS 0.083067099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.179862734 RMS 0.055084985 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.12D-01 DEPred=-1.17D-01 R= 9.54D-01 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 5.0454D-01 9.1297D-01 Trust test= 9.54D-01 RLast= 3.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.08551760 RMS(Int)= 0.03665534 Iteration 2 RMS(Cart)= 0.03346552 RMS(Int)= 0.00043062 Iteration 3 RMS(Cart)= 0.00007554 RMS(Int)= 0.00042928 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00042928 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.42817 0.17923 0.20451 0.00000 0.20451 3.63269 R2 3.42852 0.17986 0.20520 0.00000 0.20520 3.63371 R3 4.72247 -0.02013 -0.05175 0.00000 -0.05176 4.67071 R4 4.66929 -0.01717 -0.04332 0.00000 -0.04332 4.62596 R5 4.75442 -0.01982 -0.05086 0.00000 -0.05085 4.70357 R6 4.69936 -0.01949 -0.04990 0.00000 -0.04990 4.64946 R7 3.78545 0.13099 0.35215 0.00000 0.35215 4.13760 R8 3.78613 0.13153 0.35351 0.00000 0.35351 4.13965 A1 1.58322 0.00336 0.01272 0.00000 0.01315 1.59637 A2 1.56998 0.00369 0.01360 0.00000 0.01406 1.58404 A3 1.99465 -0.00887 -0.02694 0.00000 -0.02747 1.96718 A4 1.96790 -0.00677 -0.02159 0.00000 -0.02225 1.94566 A5 1.95146 0.02551 0.08026 0.00000 0.08045 2.03191 A6 1.55357 -0.00318 -0.01214 0.00000 -0.01258 1.54099 A7 1.99565 -0.00825 -0.02445 0.00000 -0.02492 1.97073 A8 1.96940 -0.00616 -0.01905 0.00000 -0.01965 1.94976 A9 1.96629 -0.00641 -0.02063 0.00000 -0.02131 1.94498 A10 1.98722 -0.00829 -0.02548 0.00000 -0.02605 1.96117 A11 1.95097 0.02486 0.07898 0.00000 0.07914 2.03011 A12 1.57641 -0.00386 -0.01418 0.00000 -0.01463 1.56179 A13 1.96735 -0.00581 -0.01803 0.00000 -0.01864 1.94871 A14 1.98796 -0.00769 -0.02299 0.00000 -0.02350 1.96446 D1 2.00075 -0.01050 -0.03450 0.00000 -0.03384 1.96691 D2 0.00027 0.00026 0.00111 0.00000 0.00105 0.00132 D3 -2.00208 0.01025 0.03342 0.00000 0.03281 -1.96926 D4 -2.02743 0.01205 0.03853 0.00000 0.03799 -1.98944 D5 -0.00027 -0.00026 -0.00112 0.00000 -0.00107 -0.00134 D6 2.02792 -0.01180 -0.03745 0.00000 -0.03696 1.99097 D7 -2.02535 0.01222 0.03861 0.00000 0.03807 -1.98728 D8 -0.00026 -0.00026 -0.00110 0.00000 -0.00105 -0.00131 D9 2.02620 -0.01196 -0.03760 0.00000 -0.03711 1.98909 D10 2.00865 -0.01055 -0.03487 0.00000 -0.03421 1.97444 D11 0.00027 0.00026 0.00111 0.00000 0.00106 0.00133 D12 -2.00946 0.01029 0.03363 0.00000 0.03303 -1.97643 Item Value Threshold Converged? Maximum Force 0.179863 0.000450 NO RMS Force 0.055085 0.000300 NO Maximum Displacement 0.347804 0.001800 NO RMS Displacement 0.111001 0.001200 NO Predicted change in Energy=-8.516880D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.905644 -1.924619 1.660850 2 17 0 0.088201 1.919938 1.660026 3 17 0 -3.077403 1.255878 0.026340 4 17 0 -0.700799 -1.251956 0.026563 5 35 0 -4.011061 -2.028179 -1.833873 6 35 0 0.193489 2.022936 -1.834172 7 13 0 -3.189518 -1.213213 0.024867 8 13 0 -0.629929 1.207413 0.024771 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 5.543592 0.000000 3 Cl 3.670581 3.623666 0.000000 4 Cl 3.659836 3.653989 3.455065 0.000000 5 Br 3.497846 6.678241 3.888076 3.875768 0.000000 6 Br 6.678417 3.497301 3.840393 3.871305 5.838645 7 Al 1.922336 4.820148 2.471635 2.489022 2.189524 8 Al 4.818370 1.922878 2.447955 2.460391 5.035442 6 7 8 6 Br 0.000000 7 Al 5.037203 0.000000 8 Al 2.190608 3.522915 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.774397 2.090891 -0.004947 2 17 0 2.769194 2.088299 -0.002637 3 17 0 0.028214 0.454180 -1.719506 4 17 0 -0.000233 0.457043 1.735441 5 35 0 -2.923281 -1.403782 -0.000847 6 35 0 2.915363 -1.405945 -0.001100 7 13 0 -1.765615 0.454575 -0.019166 8 13 0 1.757148 0.453380 0.013488 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5944212 0.2237526 0.1877753 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 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 812.0567710618 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4176. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.32D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000119 -0.000238 -0.000045 Ang= -0.03 deg. 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 canonical form, NReq=31230353. 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) = -2352.37375890 A.U. after 13 cycles NFock= 13 Conv=0.66D-08 -V/T= 2.0095 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4176. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 17 -0.027076803 -0.026294929 0.072646799 2 17 0.027424463 0.026688228 0.072787875 3 17 0.016307250 -0.020552263 -0.000270972 4 17 -0.019491084 0.019933803 -0.000268029 5 35 -0.007108352 -0.006543873 -0.025878470 6 35 0.007316538 0.006816652 -0.025999533 7 13 0.053849455 0.050890839 -0.046523748 8 13 -0.051221468 -0.050938458 -0.046493921 ------------------------------------------------------------------- Cartesian Forces: Max 0.072787875 RMS 0.036230436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.082031685 RMS 0.022173976 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.665 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.10709. Iteration 1 RMS(Cart)= 0.09203232 RMS(Int)= 0.04608573 Iteration 2 RMS(Cart)= 0.04284224 RMS(Int)= 0.00066525 Iteration 3 RMS(Cart)= 0.00010359 RMS(Int)= 0.00066381 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00066381 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.63269 0.08164 0.22641 0.00000 0.22641 3.85910 R2 3.63371 0.08203 0.22717 0.00000 0.22717 3.86088 R3 4.67071 -0.01925 -0.05730 0.00000 -0.05731 4.61340 R4 4.62596 -0.01672 -0.04796 0.00000 -0.04796 4.57800 R5 4.70357 -0.01929 -0.05630 0.00000 -0.05630 4.64727 R6 4.64946 -0.01872 -0.05524 0.00000 -0.05523 4.59423 R7 4.13760 0.02707 0.38986 0.00000 0.38986 4.52746 R8 4.13965 0.02735 0.39137 0.00000 0.39137 4.53102 A1 1.59637 0.00119 0.01456 0.00000 0.01518 1.61155 A2 1.58404 0.00157 0.01556 0.00000 0.01623 1.60027 A3 1.96718 -0.00375 -0.03041 0.00000 -0.03124 1.93594 A4 1.94566 -0.00240 -0.02463 0.00000 -0.02562 1.92003 A5 2.03191 0.01062 0.08907 0.00000 0.08933 2.12124 A6 1.54099 -0.00109 -0.01393 0.00000 -0.01458 1.52641 A7 1.97073 -0.00412 -0.02759 0.00000 -0.02834 1.94239 A8 1.94976 -0.00281 -0.02175 0.00000 -0.02266 1.92709 A9 1.94498 -0.00217 -0.02360 0.00000 -0.02464 1.92034 A10 1.96117 -0.00332 -0.02884 0.00000 -0.02972 1.93145 A11 2.03011 0.01017 0.08762 0.00000 0.08785 2.11797 A12 1.56179 -0.00168 -0.01619 0.00000 -0.01684 1.54495 A13 1.94871 -0.00263 -0.02064 0.00000 -0.02159 1.92712 A14 1.96446 -0.00372 -0.02602 0.00000 -0.02681 1.93765 D1 1.96691 -0.00381 -0.03747 0.00000 -0.03644 1.93047 D2 0.00132 -0.00017 0.00117 0.00000 0.00109 0.00241 D3 -1.96926 0.00399 0.03633 0.00000 0.03538 -1.93389 D4 -1.98944 0.00486 0.04205 0.00000 0.04118 -1.94826 D5 -0.00134 0.00018 -0.00118 0.00000 -0.00110 -0.00244 D6 1.99097 -0.00505 -0.04092 0.00000 -0.04012 1.95084 D7 -1.98728 0.00503 0.04214 0.00000 0.04128 -1.94600 D8 -0.00131 0.00017 -0.00116 0.00000 -0.00109 -0.00240 D9 1.98909 -0.00517 -0.04109 0.00000 -0.04030 1.94879 D10 1.97444 -0.00385 -0.03787 0.00000 -0.03683 1.93761 D11 0.00133 -0.00017 0.00117 0.00000 0.00109 0.00242 D12 -1.97643 0.00410 0.03657 0.00000 0.03561 -1.94082 Item Value Threshold Converged? Maximum Force 0.082032 0.000450 NO RMS Force 0.022174 0.000300 NO Maximum Displacement 0.394215 0.001800 NO RMS Displacement 0.125323 0.001200 NO Predicted change in Energy=-6.383541D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.888122 -1.906255 1.829742 2 17 0 0.072585 1.902188 1.828419 3 17 0 -3.058823 1.228252 0.047049 4 17 0 -0.723601 -1.225669 0.047125 5 35 0 -4.021337 -2.035938 -2.042482 6 35 0 0.205786 2.031597 -2.042771 7 13 0 -3.182778 -1.209904 0.044257 8 13 0 -0.636373 1.203927 0.044034 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 5.494674 0.000000 3 Cl 3.700117 3.665131 0.000000 4 Cl 3.695283 3.686517 3.387475 0.000000 5 Br 3.876684 6.874075 3.993433 3.987237 0.000000 6 Br 6.874818 3.875642 3.958583 3.980102 5.866295 7 Al 2.042149 4.844145 2.441306 2.459229 2.395828 8 Al 4.841060 2.043091 2.422574 2.431163 5.129158 6 7 8 6 Br 0.000000 7 Al 5.132775 0.000000 8 Al 2.397713 3.508669 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.749364 2.306313 -0.003555 2 17 0 2.745309 2.303632 -0.002589 3 17 0 0.020847 0.522030 -1.686746 4 17 0 0.002692 0.523931 1.700680 5 35 0 -2.936232 -1.565864 -0.000362 6 35 0 2.930062 -1.567604 -0.001434 7 13 0 -1.758721 0.520576 -0.015484 8 13 0 1.749855 0.519499 0.010130 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5094225 0.2243599 0.1777427 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 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 796.5185707658 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 692 LenP2D= 4134. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.77D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000070 -0.000284 -0.000069 Ang= -0.03 deg. 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 canonical form, NReq=31230353. 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) = -2352.39802999 A.U. after 13 cycles NFock= 13 Conv=0.73D-08 -V/T= 2.0098 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 692 LenP2D= 4134. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 17 -0.005219052 -0.004725433 0.013819456 2 17 0.005386417 0.004993226 0.013931673 3 17 0.013646978 -0.017015307 -0.000880194 4 17 -0.016683567 0.016567372 -0.000870383 5 35 0.009653849 0.009833072 0.022256978 6 35 -0.009596802 -0.009651396 0.022106054 7 13 0.015521803 0.013001960 -0.035244133 8 13 -0.012709625 -0.013003494 -0.035119452 ------------------------------------------------------------------- Cartesian Forces: Max 0.035244133 RMS 0.015934773 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026154846 RMS 0.009467211 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.08879 0.09086 0.10315 0.10559 Eigenvalues --- 0.10672 0.12905 0.12944 0.13159 0.13196 Eigenvalues --- 0.15274 0.17137 0.17726 0.18021 0.25098 Eigenvalues --- 0.30459 0.63494 0.87115 RFO step: Lambda=-1.49441549D-02 EMin= 2.30012546D-03 Quartic linear search produced a step of -0.16698. Iteration 1 RMS(Cart)= 0.06797920 RMS(Int)= 0.00012188 Iteration 2 RMS(Cart)= 0.00020707 RMS(Int)= 0.00006916 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006916 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.85910 0.01550 -0.03781 0.03272 -0.00509 3.85401 R2 3.86088 0.01574 -0.03793 0.03303 -0.00490 3.85598 R3 4.61340 -0.01762 0.00957 -0.16667 -0.15708 4.45632 R4 4.57800 -0.01555 0.00801 -0.14178 -0.13382 4.44418 R5 4.64727 -0.01805 0.00940 -0.17324 -0.16379 4.48348 R6 4.59423 -0.01717 0.00922 -0.15981 -0.15060 4.44363 R7 4.52746 -0.02615 -0.06510 -0.05545 -0.12055 4.40691 R8 4.53102 -0.02594 -0.06535 -0.05475 -0.12010 4.41092 A1 1.61155 -0.00184 -0.00253 -0.00584 -0.00849 1.60306 A2 1.60027 -0.00140 -0.00271 -0.00067 -0.00338 1.59689 A3 1.93594 -0.00062 0.00522 -0.00556 -0.00033 1.93562 A4 1.92003 0.00019 0.00428 0.00045 0.00478 1.92481 A5 2.12124 0.00171 -0.01492 0.01367 -0.00129 2.11995 A6 1.52641 0.00188 0.00243 0.00692 0.00954 1.53595 A7 1.94239 -0.00198 0.00473 -0.01185 -0.00709 1.93530 A8 1.92709 -0.00122 0.00378 -0.00621 -0.00236 1.92473 A9 1.92034 0.00030 0.00411 0.00148 0.00570 1.92604 A10 1.93145 -0.00029 0.00496 -0.00299 0.00206 1.93351 A11 2.11797 0.00141 -0.01467 0.01322 -0.00148 2.11649 A12 1.54495 0.00137 0.00281 -0.00040 0.00234 1.54729 A13 1.92712 -0.00118 0.00361 -0.00587 -0.00216 1.92496 A14 1.93765 -0.00170 0.00448 -0.00983 -0.00526 1.93239 D1 1.93047 0.00033 0.00608 0.00018 0.00619 1.93666 D2 0.00241 -0.00055 -0.00018 -0.00248 -0.00267 -0.00026 D3 -1.93389 0.00021 -0.00591 0.00265 -0.00317 -1.93706 D4 -1.94826 0.00031 -0.00688 0.00570 -0.00109 -1.94935 D5 -0.00244 0.00056 0.00018 0.00251 0.00270 0.00026 D6 1.95084 -0.00088 0.00670 -0.00891 -0.00230 1.94854 D7 -1.94600 0.00049 -0.00689 0.00577 -0.00109 -1.94709 D8 -0.00240 0.00055 0.00018 0.00246 0.00266 0.00026 D9 1.94879 -0.00097 0.00673 -0.00821 -0.00153 1.94726 D10 1.93761 0.00028 0.00615 -0.00141 0.00463 1.94224 D11 0.00242 -0.00055 -0.00018 -0.00249 -0.00268 -0.00026 D12 -1.94082 0.00038 -0.00595 0.00520 -0.00064 -1.94146 Item Value Threshold Converged? Maximum Force 0.026155 0.000450 NO RMS Force 0.009467 0.000300 NO Maximum Displacement 0.136691 0.001800 NO RMS Displacement 0.067867 0.001200 NO Predicted change in Energy=-8.870250D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.846639 -1.865627 1.812525 2 17 0 0.035658 1.862414 1.811366 3 17 0 -3.032881 1.187923 0.033240 4 17 0 -0.761622 -1.187274 0.033261 5 35 0 -3.949004 -1.965370 -2.000923 6 35 0 0.137182 1.961402 -2.001211 7 13 0 -3.134101 -1.168088 0.033450 8 13 0 -0.681256 1.162819 0.033663 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 5.382428 0.000000 3 Cl 3.626600 3.610070 0.000000 4 Cl 3.625366 3.619104 3.286363 0.000000 5 Br 3.816126 6.712899 3.862688 3.860407 0.000000 6 Br 6.712791 3.815213 3.845329 3.855008 5.667138 7 Al 2.039456 4.732050 2.358184 2.372556 2.332038 8 Al 4.728159 2.040497 2.351759 2.351467 4.960170 6 7 8 6 Br 0.000000 7 Al 4.963350 0.000000 8 Al 2.334157 3.383721 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.691783 2.279176 -0.001379 2 17 0 2.690645 2.277222 -0.001283 3 17 0 0.009927 0.499084 -1.639751 4 17 0 0.002970 0.499924 1.646604 5 35 0 -2.835265 -1.534251 0.000611 6 35 0 2.831872 -1.535376 -0.001412 7 13 0 -1.694959 0.499951 -0.010520 8 13 0 1.688716 0.499669 0.007196 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5301292 0.2387100 0.1876808 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 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 815.1640601407 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 698 LenP2D= 4188. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.55D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000071 -0.000302 -0.000082 Ang= -0.04 deg. 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 canonical form, NReq=31230353. 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) = -2352.41070081 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 698 LenP2D= 4188. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 17 -0.006281592 -0.005892141 0.016098865 2 17 0.006301782 0.005989342 0.016025566 3 17 0.005509926 -0.007481483 -0.000394044 4 17 -0.007876638 0.006956880 -0.000393967 5 35 0.005084804 0.005186756 0.011750120 6 35 -0.005130588 -0.005136082 0.011819103 7 13 0.012287530 0.010351857 -0.027461301 8 13 -0.009895223 -0.009975129 -0.027444341 ------------------------------------------------------------------- Cartesian Forces: Max 0.027461301 RMS 0.011563104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018253458 RMS 0.006323175 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.27D-02 DEPred=-8.87D-03 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 3.49D-01 DXNew= 8.4853D-01 1.0459D+00 Trust test= 1.43D+00 RLast= 3.49D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.06205 0.09082 0.10393 0.10485 Eigenvalues --- 0.10744 0.13043 0.13056 0.13206 0.13214 Eigenvalues --- 0.13583 0.17003 0.17105 0.17724 0.24883 Eigenvalues --- 0.30459 0.58497 0.87115 RFO step: Lambda=-1.73933804D-03 EMin= 2.30000815D-03 Quartic linear search produced a step of 0.76219. Iteration 1 RMS(Cart)= 0.05976301 RMS(Int)= 0.00023838 Iteration 2 RMS(Cart)= 0.00038660 RMS(Int)= 0.00009564 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00009564 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.85401 0.01825 -0.00388 0.03946 0.03558 3.88959 R2 3.85598 0.01823 -0.00374 0.03927 0.03554 3.89152 R3 4.45632 -0.00862 -0.11972 -0.01016 -0.12981 4.32651 R4 4.44418 -0.00727 -0.10200 -0.00471 -0.10681 4.33737 R5 4.48348 -0.00931 -0.12484 -0.01891 -0.14364 4.33984 R6 4.44363 -0.00810 -0.11479 -0.00506 -0.11991 4.32372 R7 4.40691 -0.01380 -0.09188 0.00486 -0.08702 4.31990 R8 4.41092 -0.01386 -0.09154 0.00415 -0.08740 4.32352 A1 1.60306 -0.00261 -0.00647 -0.01412 -0.02069 1.58237 A2 1.59689 -0.00225 -0.00257 -0.01194 -0.01445 1.58244 A3 1.93562 -0.00075 -0.00025 -0.00484 -0.00522 1.93039 A4 1.92481 -0.00026 0.00364 -0.00279 0.00080 1.92561 A5 2.11995 0.00101 -0.00098 0.00426 0.00323 2.12318 A6 1.53595 0.00268 0.00727 0.01505 0.02262 1.55857 A7 1.93530 -0.00137 -0.00540 -0.00555 -0.01104 1.92426 A8 1.92473 -0.00090 -0.00180 -0.00340 -0.00520 1.91954 A9 1.92604 -0.00022 0.00435 -0.00305 0.00136 1.92740 A10 1.93351 -0.00052 0.00157 -0.00385 -0.00226 1.93124 A11 2.11649 0.00088 -0.00112 0.00471 0.00357 2.12006 A12 1.54729 0.00217 0.00178 0.01101 0.01248 1.55977 A13 1.92496 -0.00086 -0.00165 -0.00316 -0.00474 1.92022 A14 1.93239 -0.00115 -0.00401 -0.00425 -0.00819 1.92419 D1 1.93666 0.00044 0.00472 -0.00097 0.00375 1.94041 D2 -0.00026 -0.00025 -0.00203 -0.00340 -0.00547 -0.00573 D3 -1.93706 -0.00020 -0.00242 -0.00508 -0.00746 -1.94452 D4 -1.94935 0.00000 -0.00083 0.00364 0.00283 -1.94652 D5 0.00026 0.00026 0.00206 0.00342 0.00549 0.00575 D6 1.94854 -0.00024 -0.00175 0.00276 0.00094 1.94948 D7 -1.94709 0.00005 -0.00083 0.00311 0.00220 -1.94489 D8 0.00026 0.00025 0.00203 0.00340 0.00548 0.00574 D9 1.94726 -0.00028 -0.00117 0.00285 0.00173 1.94900 D10 1.94224 0.00031 0.00353 -0.00278 0.00069 1.94293 D11 -0.00026 -0.00026 -0.00204 -0.00340 -0.00547 -0.00573 D12 -1.94146 -0.00005 -0.00049 -0.00385 -0.00426 -1.94572 Item Value Threshold Converged? Maximum Force 0.018253 0.000450 NO RMS Force 0.006323 0.000300 NO Maximum Displacement 0.122530 0.001800 NO RMS Displacement 0.059537 0.001200 NO Predicted change in Energy=-4.874967D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.806188 -1.826424 1.817726 2 17 0 0.000077 1.824370 1.816675 3 17 0 -3.020270 1.161327 0.014804 4 17 0 -0.788637 -1.163995 0.014758 5 35 0 -3.884164 -1.901902 -1.975465 6 35 0 0.076759 1.898932 -1.975836 7 13 0 -3.084880 -1.127242 0.021232 8 13 0 -0.725361 1.123132 0.021479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 5.274083 0.000000 3 Cl 3.576989 3.578946 0.000000 4 Cl 3.577027 3.577611 3.222935 0.000000 5 Br 3.794743 6.584281 3.753779 3.753369 0.000000 6 Br 6.583819 3.794019 3.754770 3.754051 5.489558 7 Al 2.058283 4.631694 2.289490 2.296546 2.285991 8 Al 4.627946 2.059302 2.295236 2.288012 4.807978 6 7 8 6 Br 0.000000 7 Al 4.810610 0.000000 8 Al 2.287909 3.260600 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.636301 2.277577 0.000760 2 17 0 2.637782 2.276981 0.000031 3 17 0 -0.001014 0.474941 -1.611882 4 17 0 0.000363 0.474779 1.611052 5 35 0 -2.744495 -1.515624 0.001135 6 35 0 2.745063 -1.515520 -0.000851 7 13 0 -1.631601 0.481170 -0.004738 8 13 0 1.628987 0.481698 0.004025 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5411422 0.2526262 0.1965554 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 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 829.3424952332 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4234. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.58D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000065 -0.000239 -0.000162 Ang= -0.03 deg. 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 canonical form, NReq=31230353. 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) = -2352.41531675 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4234. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 17 -0.004342080 -0.004141102 0.010767330 2 17 0.004166976 0.004000554 0.010487545 3 17 -0.002034424 0.002441530 0.000296083 4 17 0.001916076 -0.002575162 0.000292729 5 35 0.000689026 0.000732607 0.002221021 6 35 -0.000884217 -0.000886952 0.002548282 7 13 0.003510319 0.002793213 -0.013267360 8 13 -0.003021676 -0.002364688 -0.013345630 ------------------------------------------------------------------- Cartesian Forces: Max 0.013345630 RMS 0.005472860 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012326182 RMS 0.003121679 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.62D-03 DEPred=-4.87D-03 R= 9.47D-01 TightC=F SS= 1.41D+00 RLast= 2.88D-01 DXNew= 1.4270D+00 8.6343D-01 Trust test= 9.47D-01 RLast= 2.88D-01 DXMaxT set to 8.63D-01 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.08239 0.09143 0.10305 0.10512 Eigenvalues --- 0.10783 0.13308 0.13346 0.13359 0.13389 Eigenvalues --- 0.13672 0.16900 0.17222 0.17656 0.24433 Eigenvalues --- 0.30461 0.49132 0.87116 RFO step: Lambda=-7.00476451D-04 EMin= 2.30059391D-03 Quartic linear search produced a step of 0.09418. Iteration 1 RMS(Cart)= 0.00928100 RMS(Int)= 0.00002415 Iteration 2 RMS(Cart)= 0.00003051 RMS(Int)= 0.00001004 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.88959 0.01233 0.00335 0.02356 0.02692 3.91651 R2 3.89152 0.01197 0.00335 0.02317 0.02652 3.91803 R3 4.32651 0.00150 -0.01223 0.01086 -0.00136 4.32515 R4 4.33737 0.00115 -0.01006 0.00662 -0.00345 4.33392 R5 4.33984 0.00106 -0.01353 0.00582 -0.00770 4.33214 R6 4.32372 0.00164 -0.01129 0.01202 0.00072 4.32443 R7 4.31990 -0.00243 -0.00819 -0.00120 -0.00939 4.31050 R8 4.32352 -0.00284 -0.00823 -0.00254 -0.01077 4.31275 A1 1.58237 -0.00175 -0.00195 -0.00832 -0.01027 1.57210 A2 1.58244 -0.00176 -0.00136 -0.00840 -0.00977 1.57268 A3 1.93039 -0.00058 -0.00049 -0.00354 -0.00405 1.92634 A4 1.92561 -0.00045 0.00008 -0.00209 -0.00202 1.92360 A5 2.12318 -0.00017 0.00030 -0.00019 0.00010 2.12328 A6 1.55857 0.00178 0.00213 0.00858 0.01074 1.56931 A7 1.92426 -0.00009 -0.00104 -0.00091 -0.00197 1.92229 A8 1.91954 0.00004 -0.00049 0.00055 0.00006 1.91960 A9 1.92740 -0.00054 0.00013 -0.00276 -0.00262 1.92477 A10 1.93124 -0.00059 -0.00021 -0.00349 -0.00370 1.92754 A11 2.12006 -0.00003 0.00034 0.00056 0.00089 2.12094 A12 1.55977 0.00173 0.00118 0.00814 0.00929 1.56906 A13 1.92022 -0.00002 -0.00045 0.00018 -0.00026 1.91996 A14 1.92419 -0.00008 -0.00077 -0.00062 -0.00139 1.92280 D1 1.94041 0.00034 0.00035 0.00019 0.00053 1.94094 D2 -0.00573 0.00019 -0.00051 -0.00051 -0.00102 -0.00675 D3 -1.94452 -0.00054 -0.00070 -0.00434 -0.00503 -1.94955 D4 -1.94652 -0.00017 0.00027 0.00141 0.00168 -1.94484 D5 0.00575 -0.00019 0.00052 0.00050 0.00101 0.00676 D6 1.94948 0.00039 0.00009 0.00301 0.00310 1.95258 D7 -1.94489 -0.00021 0.00021 0.00121 0.00141 -1.94348 D8 0.00574 -0.00019 0.00052 0.00050 0.00102 0.00676 D9 1.94900 0.00040 0.00016 0.00290 0.00307 1.95207 D10 1.94293 0.00022 0.00006 -0.00070 -0.00065 1.94228 D11 -0.00573 0.00019 -0.00052 -0.00051 -0.00102 -0.00675 D12 -1.94572 -0.00046 -0.00040 -0.00381 -0.00420 -1.94992 Item Value Threshold Converged? Maximum Force 0.012326 0.000450 NO RMS Force 0.003122 0.000300 NO Maximum Displacement 0.018553 0.001800 NO RMS Displacement 0.009293 0.001200 NO Predicted change in Energy=-3.905221D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.801298 -1.821231 1.827463 2 17 0 -0.004938 1.819528 1.826492 3 17 0 -3.025330 1.166280 0.008411 4 17 0 -0.784558 -1.169786 0.008388 5 35 0 -3.879160 -1.896202 -1.973683 6 35 0 0.071574 1.893518 -1.973969 7 13 0 -3.076514 -1.121906 0.016111 8 13 0 -0.732439 1.117998 0.016159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 5.259988 0.000000 3 Cl 3.582778 3.585377 0.000000 4 Cl 3.582476 3.584593 3.237015 0.000000 5 Br 3.802683 6.577049 3.746534 3.746044 0.000000 6 Br 6.576426 3.801952 3.748269 3.747870 5.474511 7 Al 2.072526 4.622132 2.288771 2.292469 2.281020 8 Al 4.619285 2.073333 2.293413 2.288391 4.790274 6 7 8 6 Br 0.000000 7 Al 4.792041 0.000000 8 Al 2.282208 3.242200 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.629128 2.286696 0.000445 2 17 0 2.630860 2.286107 -0.000045 3 17 0 -0.001259 0.467836 -1.618922 4 17 0 -0.000629 0.467810 1.618093 5 35 0 -2.736940 -1.514458 0.000670 6 35 0 2.737571 -1.514346 -0.000501 7 13 0 -1.621844 0.475417 -0.002716 8 13 0 1.620351 0.475700 0.002824 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5393082 0.2537844 0.1972561 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 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 828.8001504469 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 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= 5.46D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 0.000023 0.000003 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31230353. 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) = -2352.41591175 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0096 1 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=0 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 17 -0.002516660 -0.002394795 0.006300580 2 17 0.002366546 0.002250507 0.006068937 3 17 -0.001428967 0.001863606 0.000393179 4 17 0.001640010 -0.001874556 0.000390777 5 35 0.000246529 0.000270651 0.001200835 6 35 -0.000382862 -0.000402512 0.001425624 7 13 0.001194567 0.000901282 -0.007879366 8 13 -0.001119162 -0.000614184 -0.007900567 ------------------------------------------------------------------- Cartesian Forces: Max 0.007900567 RMS 0.003185766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007194753 RMS 0.001830832 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 DE= -5.95D-04 DEPred=-3.91D-04 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 4.72D-02 DXNew= 1.4521D+00 1.4159D-01 Trust test= 1.52D+00 RLast= 4.72D-02 DXMaxT set to 8.63D-01 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.08983 0.09987 0.10196 0.10556 Eigenvalues --- 0.10776 0.12895 0.13478 0.13490 0.13505 Eigenvalues --- 0.13632 0.15741 0.17251 0.17603 0.18943 Eigenvalues --- 0.30062 0.30619 0.87112 RFO step: Lambda=-1.13900900D-04 EMin= 2.30014153D-03 Quartic linear search produced a step of 1.25379. Iteration 1 RMS(Cart)= 0.02036989 RMS(Int)= 0.00014779 Iteration 2 RMS(Cart)= 0.00024215 RMS(Int)= 0.00001985 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001985 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.91651 0.00719 0.03375 0.00256 0.03630 3.95281 R2 3.91803 0.00689 0.03325 0.00227 0.03551 3.95355 R3 4.32515 0.00154 -0.00170 0.01509 0.01339 4.33854 R4 4.33392 0.00116 -0.00432 0.01063 0.00631 4.34023 R5 4.33214 0.00135 -0.00966 0.01582 0.00616 4.33830 R6 4.32443 0.00154 0.00090 0.01381 0.01471 4.33914 R7 4.31050 -0.00123 -0.01178 0.00166 -0.01012 4.30038 R8 4.31275 -0.00151 -0.01351 0.00111 -0.01240 4.30035 A1 1.57210 -0.00056 -0.01288 0.00318 -0.00972 1.56237 A2 1.57268 -0.00061 -0.01225 0.00228 -0.01000 1.56268 A3 1.92634 -0.00037 -0.00508 -0.00159 -0.00668 1.91966 A4 1.92360 -0.00031 -0.00253 -0.00145 -0.00396 1.91964 A5 2.12328 -0.00025 0.00013 -0.00090 -0.00079 2.12249 A6 1.56931 0.00057 0.01346 -0.00354 0.00991 1.57921 A7 1.92229 0.00026 -0.00247 0.00335 0.00084 1.92313 A8 1.91960 0.00033 0.00008 0.00349 0.00355 1.92315 A9 1.92477 -0.00037 -0.00329 -0.00175 -0.00501 1.91976 A10 1.92754 -0.00044 -0.00464 -0.00244 -0.00708 1.92046 A11 2.12094 -0.00011 0.00111 -0.00033 0.00076 2.12171 A12 1.56906 0.00061 0.01165 -0.00205 0.00957 1.57863 A13 1.91996 0.00029 -0.00032 0.00342 0.00309 1.92305 A14 1.92280 0.00022 -0.00174 0.00273 0.00097 1.92377 D1 1.94094 0.00010 0.00066 -0.01235 -0.01173 1.92921 D2 -0.00675 0.00025 -0.00128 -0.00914 -0.01040 -0.01715 D3 -1.94955 -0.00036 -0.00631 -0.01197 -0.01827 -1.96782 D4 -1.94484 0.00003 0.00211 0.01285 0.01497 -1.92987 D5 0.00676 -0.00025 0.00127 0.00916 0.01039 0.01715 D6 1.95258 0.00026 0.00388 0.01177 0.01566 1.96824 D7 -1.94348 -0.00003 0.00177 0.01248 0.01425 -1.92922 D8 0.00676 -0.00025 0.00128 0.00915 0.01039 0.01715 D9 1.95207 0.00029 0.00386 0.01186 0.01573 1.96781 D10 1.94228 0.00003 -0.00081 -0.01220 -0.01305 1.92923 D11 -0.00675 0.00025 -0.00128 -0.00914 -0.01040 -0.01715 D12 -1.94992 -0.00033 -0.00526 -0.01240 -0.01766 -1.96758 Item Value Threshold Converged? Maximum Force 0.007195 0.000450 NO RMS Force 0.001831 0.000300 NO Maximum Displacement 0.040687 0.001800 NO RMS Displacement 0.020481 0.001200 NO Predicted change in Energy=-3.051544D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.788057 -1.807580 1.847803 2 17 0 -0.019235 1.805763 1.847037 3 17 0 -3.032528 1.174974 -0.013120 4 17 0 -0.776406 -1.178744 -0.013135 5 35 0 -3.894024 -1.909056 -1.963015 6 35 0 0.085488 1.906310 -1.963321 7 13 0 -3.071310 -1.120470 0.006738 8 13 0 -0.736591 1.117001 0.006385 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 5.221136 0.000000 3 Cl 3.595759 3.596944 0.000000 4 Cl 3.595631 3.597337 3.260379 0.000000 5 Br 3.813642 6.582580 3.749067 3.748990 0.000000 6 Br 6.581944 3.813122 3.749688 3.750153 5.513033 7 Al 2.091738 4.611366 2.295857 2.295730 2.275665 8 Al 4.610361 2.092126 2.296751 2.296174 4.796346 6 7 8 6 Br 0.000000 7 Al 4.796655 0.000000 8 Al 2.275646 3.233758 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.609938 2.304321 -0.000184 2 17 0 2.611197 2.303754 -0.000202 3 17 0 -0.000395 0.443396 -1.630129 4 17 0 -0.000742 0.443584 1.630250 5 35 0 -2.756512 -1.506503 -0.000032 6 35 0 2.756521 -1.506598 -0.000068 7 13 0 -1.616971 0.463293 -0.000023 8 13 0 1.616787 0.463064 0.000638 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5379270 0.2523274 0.1965964 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 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 826.6587181336 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.41D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000014 0.000030 0.000024 Ang= 0.00 deg. 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 canonical form, NReq=31230353. 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) = -2352.41624663 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 17 -0.000194312 -0.000191200 0.000601377 2 17 0.000135236 0.000107001 0.000489013 3 17 0.000140795 -0.000033433 0.000359777 4 17 0.000037299 0.000082797 0.000358598 5 35 -0.000073015 -0.000074967 0.000184032 6 35 0.000067598 0.000043269 0.000180608 7 13 -0.000454557 -0.000372479 -0.001137300 8 13 0.000340956 0.000439011 -0.001036105 ------------------------------------------------------------------- Cartesian Forces: Max 0.001137300 RMS 0.000413181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000677093 RMS 0.000337809 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 Update second derivatives using D2CorX and points 5 6 7 8 DE= -3.35D-04 DEPred=-3.05D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 7.85D-02 DXNew= 1.4521D+00 2.3545D-01 Trust test= 1.10D+00 RLast= 7.85D-02 DXMaxT set to 8.63D-01 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.08510 0.08992 0.10082 0.10532 Eigenvalues --- 0.10734 0.12418 0.13609 0.13620 0.13630 Eigenvalues --- 0.13697 0.14715 0.17112 0.17552 0.20616 Eigenvalues --- 0.28355 0.30490 0.87110 RFO step: Lambda=-1.80468453D-05 EMin= 2.30336789D-03 Quartic linear search produced a step of 0.06417. Iteration 1 RMS(Cart)= 0.00491118 RMS(Int)= 0.00000983 Iteration 2 RMS(Cart)= 0.00000867 RMS(Int)= 0.00000417 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000417 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95281 0.00066 0.00233 0.00052 0.00284 3.95566 R2 3.95355 0.00051 0.00228 0.00036 0.00263 3.95618 R3 4.33854 0.00031 0.00086 0.00291 0.00377 4.34231 R4 4.34023 0.00021 0.00040 0.00197 0.00237 4.34260 R5 4.33830 0.00036 0.00040 0.00353 0.00392 4.34222 R6 4.33914 0.00026 0.00094 0.00237 0.00332 4.34246 R7 4.30038 -0.00011 -0.00065 0.00036 -0.00029 4.30009 R8 4.30035 -0.00012 -0.00080 0.00036 -0.00043 4.29991 A1 1.56237 0.00067 -0.00062 0.00309 0.00246 1.56483 A2 1.56268 0.00065 -0.00064 0.00286 0.00221 1.56488 A3 1.91966 -0.00008 -0.00043 -0.00081 -0.00124 1.91842 A4 1.91964 -0.00009 -0.00025 -0.00091 -0.00117 1.91848 A5 2.12249 -0.00016 -0.00005 -0.00027 -0.00032 2.12218 A6 1.57921 -0.00068 0.00064 -0.00310 -0.00247 1.57674 A7 1.92313 0.00044 0.00005 0.00223 0.00229 1.92541 A8 1.92315 0.00043 0.00023 0.00212 0.00235 1.92550 A9 1.91976 -0.00009 -0.00032 -0.00092 -0.00124 1.91851 A10 1.92046 -0.00014 -0.00045 -0.00125 -0.00170 1.91875 A11 2.12171 -0.00010 0.00005 -0.00002 0.00003 2.12174 A12 1.57863 -0.00063 0.00061 -0.00261 -0.00201 1.57662 A13 1.92305 0.00044 0.00020 0.00222 0.00242 1.92548 A14 1.92377 0.00039 0.00006 0.00189 0.00196 1.92573 D1 1.92921 -0.00014 -0.00075 0.00472 0.00397 1.93318 D2 -0.01715 0.00023 -0.00067 0.00705 0.00638 -0.01077 D3 -1.96782 -0.00003 -0.00117 0.00565 0.00448 -1.96334 D4 -1.92987 0.00019 0.00096 -0.00453 -0.00357 -1.93344 D5 0.01715 -0.00023 0.00067 -0.00704 -0.00638 0.01077 D6 1.96824 0.00001 0.00101 -0.00570 -0.00469 1.96355 D7 -1.92922 0.00014 0.00091 -0.00482 -0.00390 -1.93313 D8 0.01715 -0.00023 0.00067 -0.00705 -0.00638 0.01077 D9 1.96781 0.00004 0.00101 -0.00556 -0.00455 1.96326 D10 1.92923 -0.00014 -0.00084 0.00483 0.00399 1.93322 D11 -0.01715 0.00023 -0.00067 0.00704 0.00638 -0.01077 D12 -1.96758 -0.00005 -0.00113 0.00540 0.00427 -1.96331 Item Value Threshold Converged? Maximum Force 0.000677 0.000450 NO RMS Force 0.000338 0.000300 NO Maximum Displacement 0.011513 0.001800 NO RMS Displacement 0.004908 0.001200 NO Predicted change in Energy=-1.036928D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.793501 -1.812778 1.845960 2 17 0 -0.014069 1.810538 1.845242 3 17 0 -3.031886 1.174756 -0.007027 4 17 0 -0.776446 -1.178070 -0.007064 5 35 0 -3.893883 -1.908875 -1.965974 6 35 0 0.085246 1.905866 -1.966425 7 13 0 -3.073548 -1.122685 0.005551 8 13 0 -0.734577 1.119446 0.005110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 5.235698 0.000000 3 Cl 3.597079 3.597547 0.000000 4 Cl 3.597106 3.597782 3.259264 0.000000 5 Br 3.814466 6.588806 3.753571 3.753641 0.000000 6 Br 6.588420 3.814153 3.753702 3.753967 5.512324 7 Al 2.093243 4.620463 2.297854 2.297804 2.275512 8 Al 4.619922 2.093520 2.298007 2.297930 4.799699 6 7 8 6 Br 0.000000 7 Al 4.799874 0.000000 8 Al 2.275416 3.240052 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.617505 2.303006 -0.000120 2 17 0 2.618192 2.302641 -0.000128 3 17 0 -0.000109 0.450117 -1.629543 4 17 0 -0.000248 0.450237 1.629721 5 35 0 -2.756213 -1.508937 -0.000037 6 35 0 2.756111 -1.509017 -0.000028 7 13 0 -1.620105 0.462664 0.000054 8 13 0 1.619947 0.462442 0.000211 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5373440 0.2519781 0.1962871 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 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 826.0452657665 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.45D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000004 -0.000006 -0.000009 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31230353. 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) = -2352.41626113 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 17 -0.000042029 -0.000043733 0.000146548 2 17 0.000005948 -0.000003554 0.000073480 3 17 0.000217006 -0.000202352 0.000193250 4 17 -0.000175249 0.000218059 0.000192758 5 35 -0.000012033 -0.000015201 0.000196335 6 35 0.000019026 0.000009494 0.000171791 7 13 -0.000187924 -0.000159063 -0.000532748 8 13 0.000175256 0.000196350 -0.000441414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000532748 RMS 0.000198834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000409664 RMS 0.000180143 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= -1.45D-05 DEPred=-1.04D-05 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 2.03D-02 DXNew= 1.4521D+00 6.1034D-02 Trust test= 1.40D+00 RLast= 2.03D-02 DXMaxT set to 8.63D-01 ITU= 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00234 0.08215 0.08862 0.10080 0.10218 Eigenvalues --- 0.10580 0.10740 0.13457 0.13579 0.13592 Eigenvalues --- 0.13630 0.13754 0.17146 0.17565 0.19646 Eigenvalues --- 0.25031 0.30472 0.87081 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-3.14758872D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.68351 -0.68351 Iteration 1 RMS(Cart)= 0.00286108 RMS(Int)= 0.00000547 Iteration 2 RMS(Cart)= 0.00000505 RMS(Int)= 0.00000389 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95566 0.00016 0.00194 -0.00045 0.00150 3.95715 R2 3.95618 0.00007 0.00180 -0.00053 0.00127 3.95745 R3 4.34231 0.00001 0.00258 -0.00139 0.00119 4.34350 R4 4.34260 -0.00001 0.00162 -0.00112 0.00050 4.34310 R5 4.34222 0.00002 0.00268 -0.00150 0.00118 4.34340 R6 4.34246 -0.00001 0.00227 -0.00135 0.00092 4.34338 R7 4.30009 -0.00016 -0.00020 -0.00135 -0.00155 4.29854 R8 4.29991 -0.00014 -0.00030 -0.00122 -0.00151 4.29840 A1 1.56483 0.00041 0.00168 0.00120 0.00287 1.56770 A2 1.56488 0.00040 0.00151 0.00128 0.00278 1.56766 A3 1.91842 -0.00003 -0.00085 -0.00020 -0.00104 1.91738 A4 1.91848 -0.00004 -0.00080 -0.00025 -0.00105 1.91742 A5 2.12218 -0.00011 -0.00022 -0.00045 -0.00067 2.12151 A6 1.57674 -0.00041 -0.00169 -0.00120 -0.00290 1.57384 A7 1.92541 0.00026 0.00156 0.00099 0.00256 1.92797 A8 1.92550 0.00025 0.00161 0.00093 0.00254 1.92804 A9 1.91851 -0.00004 -0.00085 -0.00024 -0.00109 1.91742 A10 1.91875 -0.00006 -0.00117 -0.00027 -0.00144 1.91732 A11 2.12174 -0.00008 0.00002 -0.00035 -0.00033 2.12140 A12 1.57662 -0.00040 -0.00137 -0.00130 -0.00268 1.57393 A13 1.92548 0.00026 0.00166 0.00098 0.00264 1.92812 A14 1.92573 0.00024 0.00134 0.00095 0.00229 1.92802 D1 1.93318 -0.00008 0.00271 -0.00179 0.00092 1.93410 D2 -0.01077 0.00012 0.00436 -0.00102 0.00334 -0.00743 D3 -1.96334 -0.00003 0.00306 -0.00169 0.00137 -1.96196 D4 -1.93344 0.00010 -0.00244 0.00185 -0.00059 -1.93403 D5 0.01077 -0.00012 -0.00436 0.00102 -0.00334 0.00743 D6 1.96355 0.00002 -0.00321 0.00167 -0.00154 1.96200 D7 -1.93313 0.00008 -0.00267 0.00174 -0.00093 -1.93406 D8 0.01077 -0.00012 -0.00436 0.00102 -0.00334 0.00743 D9 1.96326 0.00003 -0.00311 0.00175 -0.00136 1.96190 D10 1.93322 -0.00008 0.00273 -0.00182 0.00091 1.93413 D11 -0.01077 0.00012 0.00436 -0.00102 0.00334 -0.00743 D12 -1.96331 -0.00003 0.00292 -0.00170 0.00122 -1.96210 Item Value Threshold Converged? Maximum Force 0.000410 0.000450 YES RMS Force 0.000180 0.000300 YES Maximum Displacement 0.004963 0.001800 NO RMS Displacement 0.002861 0.001200 NO Predicted change in Energy=-4.692759D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.795569 -1.814829 1.845211 2 17 0 -0.012153 1.812172 1.844550 3 17 0 -3.030485 1.173539 -0.004704 4 17 0 -0.777617 -1.176462 -0.004764 5 35 0 -3.896454 -1.911400 -1.965944 6 35 0 0.087873 1.908162 -1.966597 7 13 0 -3.075441 -1.124487 0.004062 8 13 0 -0.732817 1.121503 0.003557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 5.241123 0.000000 3 Cl 3.596927 3.596932 0.000000 4 Cl 3.596937 3.596919 3.255445 0.000000 5 Br 3.813713 6.593379 3.756756 3.756794 0.000000 6 Br 6.593304 3.813668 3.756707 3.756695 5.519412 7 Al 2.094036 4.625483 2.298483 2.298429 2.274691 8 Al 4.625384 2.094191 2.298272 2.298416 4.804792 6 7 8 6 Br 0.000000 7 Al 4.804894 0.000000 8 Al 2.274614 3.245359 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.620516 2.302069 0.000001 2 17 0 2.620607 2.302020 0.000000 3 17 0 0.000024 0.452422 -1.627713 4 17 0 0.000041 0.452438 1.627731 5 35 0 -2.759727 -1.509102 -0.000011 6 35 0 2.759685 -1.509111 0.000019 7 13 0 -1.622726 0.461037 0.000055 8 13 0 1.622633 0.460910 -0.000101 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5376647 0.2514630 0.1959510 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 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 825.8310743421 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.48D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 -0.000005 -0.000019 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31230353. 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) = -2352.41626640 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 17 0.000017535 0.000016643 -0.000074667 2 17 -0.000034734 -0.000031033 -0.000113265 3 17 0.000069716 -0.000091193 0.000034824 4 17 -0.000091318 0.000085376 0.000034459 5 35 -0.000021833 -0.000021471 0.000033679 6 35 0.000027600 0.000028466 0.000014223 7 13 0.000024206 0.000022266 0.000005706 8 13 0.000008827 -0.000009053 0.000065041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113265 RMS 0.000050709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000121762 RMS 0.000047782 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= -5.27D-06 DEPred=-4.69D-06 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 1.14D-02 DXNew= 1.4521D+00 3.4239D-02 Trust test= 1.12D+00 RLast= 1.14D-02 DXMaxT set to 8.63D-01 ITU= 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00239 0.08135 0.08886 0.09716 0.10136 Eigenvalues --- 0.10542 0.10743 0.13096 0.13528 0.13553 Eigenvalues --- 0.13593 0.13774 0.16513 0.17326 0.17579 Eigenvalues --- 0.25161 0.30471 0.87060 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-2.04976391D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.40618 -0.66828 0.26209 Iteration 1 RMS(Cart)= 0.00184514 RMS(Int)= 0.00000187 Iteration 2 RMS(Cart)= 0.00000128 RMS(Int)= 0.00000148 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000148 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95715 -0.00008 -0.00014 -0.00029 -0.00043 3.95673 R2 3.95745 -0.00012 -0.00018 -0.00033 -0.00051 3.95694 R3 4.34350 -0.00005 -0.00051 0.00005 -0.00046 4.34305 R4 4.34310 -0.00004 -0.00042 0.00017 -0.00024 4.34286 R5 4.34340 -0.00005 -0.00055 0.00015 -0.00040 4.34300 R6 4.34338 -0.00005 -0.00050 0.00009 -0.00041 4.34297 R7 4.29854 -0.00001 -0.00055 0.00040 -0.00016 4.29838 R8 4.29840 0.00001 -0.00050 0.00045 -0.00005 4.29835 A1 1.56770 0.00007 0.00052 0.00008 0.00061 1.56831 A2 1.56766 0.00007 0.00055 0.00008 0.00063 1.56829 A3 1.91738 0.00000 -0.00010 0.00003 -0.00007 1.91731 A4 1.91742 0.00000 -0.00012 0.00002 -0.00010 1.91732 A5 2.12151 -0.00006 -0.00019 -0.00030 -0.00049 2.12102 A6 1.57384 -0.00007 -0.00053 -0.00008 -0.00060 1.57323 A7 1.92797 0.00006 0.00044 0.00021 0.00065 1.92862 A8 1.92804 0.00006 0.00042 0.00019 0.00061 1.92864 A9 1.91742 0.00000 -0.00012 0.00001 -0.00011 1.91731 A10 1.91732 0.00000 -0.00014 0.00007 -0.00007 1.91725 A11 2.12140 -0.00006 -0.00014 -0.00030 -0.00044 2.12096 A12 1.57393 -0.00007 -0.00056 -0.00009 -0.00065 1.57328 A13 1.92812 0.00006 0.00044 0.00016 0.00059 1.92871 A14 1.92802 0.00006 0.00042 0.00022 0.00063 1.92865 D1 1.93410 0.00000 -0.00067 -0.00059 -0.00125 1.93285 D2 -0.00743 0.00002 -0.00032 -0.00058 -0.00090 -0.00833 D3 -1.96196 -0.00003 -0.00062 -0.00079 -0.00141 -1.96337 D4 -1.93403 0.00000 0.00070 0.00054 0.00124 -1.93279 D5 0.00743 -0.00002 0.00032 0.00058 0.00090 0.00833 D6 1.96200 0.00003 0.00060 0.00081 0.00141 1.96341 D7 -1.93406 0.00000 0.00065 0.00057 0.00122 -1.93284 D8 0.00743 -0.00002 0.00032 0.00058 0.00090 0.00833 D9 1.96190 0.00003 0.00064 0.00081 0.00145 1.96335 D10 1.93413 -0.00001 -0.00068 -0.00060 -0.00128 1.93285 D11 -0.00743 0.00002 -0.00032 -0.00058 -0.00090 -0.00833 D12 -1.96210 -0.00002 -0.00062 -0.00075 -0.00137 -1.96347 Item Value Threshold Converged? Maximum Force 0.000122 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.004239 0.001800 NO RMS Displacement 0.001845 0.001200 NO Predicted change in Energy=-2.818886D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.794505 -1.813826 1.845590 2 17 0 -0.013232 1.811137 1.844939 3 17 0 -3.030062 1.173068 -0.006065 4 17 0 -0.778090 -1.175988 -0.006131 5 35 0 -3.898666 -1.913553 -1.964601 6 35 0 0.090116 1.910320 -1.965314 7 13 0 -3.075713 -1.124700 0.003722 8 13 0 -0.732511 1.121740 0.003233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 5.238166 0.000000 3 Cl 3.596461 3.596472 0.000000 4 Cl 3.596452 3.596440 3.254142 0.000000 5 Br 3.812919 6.594127 3.757335 3.757340 0.000000 6 Br 6.594129 3.812944 3.757354 3.757323 5.525612 7 Al 2.093809 4.624717 2.298242 2.298216 2.274607 8 Al 4.624677 2.093922 2.298143 2.298200 4.807278 6 7 8 6 Br 0.000000 7 Al 4.807382 0.000000 8 Al 2.274588 3.246088 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.619092 2.302103 0.000014 2 17 0 2.619074 2.302145 0.000011 3 17 0 -0.000002 0.450761 -1.627080 4 17 0 0.000015 0.450762 1.627061 5 35 0 -2.762792 -1.508108 0.000000 6 35 0 2.762820 -1.508088 0.000012 7 13 0 -1.623078 0.460367 0.000017 8 13 0 1.623010 0.460308 -0.000058 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5380875 0.2512035 0.1958269 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 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 825.9004746525 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.49D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000000 -0.000007 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31230353. 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) = -2352.41626676 A.U. after 6 cycles NFock= 6 Conv=0.83D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 17 -0.000012030 -0.000011186 0.000001360 2 17 -0.000000395 0.000001309 -0.000027942 3 17 -0.000000618 -0.000007252 0.000007492 4 17 -0.000008687 0.000003920 0.000007266 5 35 -0.000013595 -0.000012918 0.000005720 6 35 0.000013825 0.000014761 0.000000714 7 13 0.000044180 0.000041335 -0.000015426 8 13 -0.000022681 -0.000029970 0.000020815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044180 RMS 0.000018080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032729 RMS 0.000013690 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= -3.67D-07 DEPred=-2.82D-07 R= 1.30D+00 Trust test= 1.30D+00 RLast= 4.69D-03 DXMaxT set to 8.63D-01 ITU= 0 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00236 0.07731 0.08348 0.08977 0.10133 Eigenvalues --- 0.10542 0.10742 0.12809 0.13512 0.13547 Eigenvalues --- 0.13579 0.13966 0.14361 0.17580 0.19521 Eigenvalues --- 0.24928 0.30468 0.86913 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-1.70932000D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.22772 -0.26339 0.04976 -0.01408 Iteration 1 RMS(Cart)= 0.00034841 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95673 0.00001 -0.00011 0.00009 -0.00002 3.95671 R2 3.95694 -0.00002 -0.00012 0.00005 -0.00007 3.95686 R3 4.34305 -0.00001 -0.00009 -0.00008 -0.00017 4.34287 R4 4.34286 -0.00001 -0.00004 -0.00003 -0.00007 4.34279 R5 4.34300 -0.00001 -0.00008 -0.00009 -0.00017 4.34283 R6 4.34297 -0.00001 -0.00008 -0.00005 -0.00013 4.34284 R7 4.29838 0.00000 0.00002 -0.00004 -0.00002 4.29836 R8 4.29835 0.00001 0.00004 -0.00003 0.00001 4.29836 A1 1.56831 -0.00001 0.00007 -0.00008 -0.00001 1.56830 A2 1.56829 -0.00001 0.00008 -0.00008 0.00000 1.56829 A3 1.91731 0.00000 0.00000 -0.00001 0.00000 1.91731 A4 1.91732 0.00000 0.00000 0.00000 0.00000 1.91732 A5 2.12102 -0.00003 -0.00009 -0.00020 -0.00029 2.12072 A6 1.57323 0.00001 -0.00007 0.00009 0.00002 1.57325 A7 1.92862 0.00002 0.00009 0.00010 0.00018 1.92881 A8 1.92864 0.00002 0.00008 0.00010 0.00018 1.92882 A9 1.91731 0.00000 0.00000 0.00000 -0.00001 1.91731 A10 1.91725 0.00001 0.00001 0.00001 0.00003 1.91728 A11 2.12096 -0.00003 -0.00009 -0.00018 -0.00027 2.12069 A12 1.57328 0.00001 -0.00008 0.00007 -0.00001 1.57327 A13 1.92871 0.00001 0.00008 0.00008 0.00016 1.92887 A14 1.92865 0.00002 0.00009 0.00010 0.00019 1.92884 D1 1.93285 0.00001 -0.00026 0.00017 -0.00009 1.93276 D2 -0.00833 0.00000 -0.00023 0.00013 -0.00010 -0.00844 D3 -1.96337 -0.00002 -0.00031 -0.00003 -0.00034 -1.96371 D4 -1.93279 -0.00001 0.00025 -0.00017 0.00008 -1.93271 D5 0.00833 0.00000 0.00023 -0.00013 0.00010 0.00844 D6 1.96341 0.00002 0.00031 0.00001 0.00033 1.96374 D7 -1.93284 -0.00001 0.00026 -0.00016 0.00010 -1.93274 D8 0.00833 0.00000 0.00023 -0.00013 0.00010 0.00844 D9 1.96335 0.00002 0.00031 0.00002 0.00034 1.96369 D10 1.93285 0.00001 -0.00027 0.00016 -0.00011 1.93274 D11 -0.00833 0.00000 -0.00023 0.00013 -0.00010 -0.00844 D12 -1.96347 -0.00001 -0.00030 0.00000 -0.00030 -1.96377 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000850 0.001800 YES RMS Displacement 0.000348 0.001200 YES Predicted change in Energy=-2.494165D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 2.0938 -DE/DX = 0.0 ! ! R2 R(2,8) 2.0939 -DE/DX = 0.0 ! ! R3 R(3,7) 2.2982 -DE/DX = 0.0 ! ! R4 R(3,8) 2.2981 -DE/DX = 0.0 ! ! R5 R(4,7) 2.2982 -DE/DX = 0.0 ! ! R6 R(4,8) 2.2982 -DE/DX = 0.0 ! ! R7 R(5,7) 2.2746 -DE/DX = 0.0 ! ! R8 R(6,8) 2.2746 -DE/DX = 0.0 ! ! A1 A(7,3,8) 89.8574 -DE/DX = 0.0 ! ! A2 A(7,4,8) 89.8566 -DE/DX = 0.0 ! ! A3 A(1,7,3) 109.8539 -DE/DX = 0.0 ! ! A4 A(1,7,4) 109.8544 -DE/DX = 0.0 ! ! A5 A(1,7,5) 121.5253 -DE/DX = 0.0 ! ! A6 A(3,7,4) 90.1395 -DE/DX = 0.0 ! ! A7 A(3,7,5) 110.5019 -DE/DX = 0.0 ! ! A8 A(4,7,5) 110.503 -DE/DX = 0.0 ! ! A9 A(2,8,3) 109.854 -DE/DX = 0.0 ! ! A10 A(2,8,4) 109.8504 -DE/DX = 0.0 ! ! A11 A(2,8,6) 121.5223 -DE/DX = 0.0 ! ! A12 A(3,8,4) 90.1424 -DE/DX = 0.0 ! ! A13 A(3,8,6) 110.507 -DE/DX = 0.0 ! ! A14 A(4,8,6) 110.5036 -DE/DX = 0.0 ! ! D1 D(8,3,7,1) 110.7441 -DE/DX = 0.0 ! ! D2 D(8,3,7,4) -0.4775 -DE/DX = 0.0 ! ! D3 D(8,3,7,5) -112.4927 -DE/DX = 0.0 ! ! D4 D(7,3,8,2) -110.7409 -DE/DX = 0.0 ! ! D5 D(7,3,8,4) 0.4775 -DE/DX = 0.0 ! ! D6 D(7,3,8,6) 112.4953 -DE/DX = 0.0 ! ! D7 D(8,4,7,1) -110.7436 -DE/DX = 0.0 ! ! D8 D(8,4,7,3) 0.4774 -DE/DX = 0.0 ! ! D9 D(8,4,7,5) 112.4917 -DE/DX = 0.0 ! ! D10 D(7,4,8,2) 110.7442 -DE/DX = 0.0 ! ! D11 D(7,4,8,3) -0.4775 -DE/DX = 0.0 ! ! D12 D(7,4,8,6) -112.4985 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -3.794505 -1.813826 1.845590 2 17 0 -0.013232 1.811137 1.844939 3 17 0 -3.030062 1.173068 -0.006065 4 17 0 -0.778090 -1.175988 -0.006131 5 35 0 -3.898666 -1.913553 -1.964601 6 35 0 0.090116 1.910320 -1.965314 7 13 0 -3.075713 -1.124700 0.003722 8 13 0 -0.732511 1.121740 0.003233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 5.238166 0.000000 3 Cl 3.596461 3.596472 0.000000 4 Cl 3.596452 3.596440 3.254142 0.000000 5 Br 3.812919 6.594127 3.757335 3.757340 0.000000 6 Br 6.594129 3.812944 3.757354 3.757323 5.525612 7 Al 2.093809 4.624717 2.298242 2.298216 2.274607 8 Al 4.624677 2.093922 2.298143 2.298200 4.807278 6 7 8 6 Br 0.000000 7 Al 4.807382 0.000000 8 Al 2.274588 3.246088 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -2.619092 2.302103 0.000014 2 17 0 2.619074 2.302145 0.000011 3 17 0 -0.000002 0.450761 -1.627080 4 17 0 0.000015 0.450762 1.627061 5 35 0 -2.762792 -1.508108 0.000000 6 35 0 2.762820 -1.508088 0.000012 7 13 0 -1.623078 0.460367 0.000017 8 13 0 1.623010 0.460308 -0.000058 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5380875 0.2512035 0.1958269 ********************************************************************** 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 -- -101.59178-101.59176-101.53728-101.53726 -56.16348 Alpha occ. eigenvalues -- -56.16346 -9.52751 -9.52745 -9.47103 -9.47100 Alpha occ. eigenvalues -- -7.28548 -7.28546 -7.28460 -7.28459 -7.28117 Alpha occ. eigenvalues -- -7.28114 -7.23065 -7.23063 -7.22599 -7.22597 Alpha occ. eigenvalues -- -7.22577 -7.22575 -4.25132 -4.25130 -2.80531 Alpha occ. eigenvalues -- -2.80530 -2.80451 -2.80448 -2.80280 -2.80279 Alpha occ. eigenvalues -- -0.91062 -0.88770 -0.83721 -0.83566 -0.78016 Alpha occ. eigenvalues -- -0.77943 -0.51121 -0.50841 -0.46389 -0.43577 Alpha occ. eigenvalues -- -0.42581 -0.41230 -0.41201 -0.40138 -0.38669 Alpha occ. eigenvalues -- -0.37258 -0.35484 -0.35258 -0.35065 -0.34941 Alpha occ. eigenvalues -- -0.32294 -0.32278 -0.31975 -0.31905 Alpha virt. eigenvalues -- -0.06382 -0.04768 -0.03210 0.01404 0.01955 Alpha virt. eigenvalues -- 0.02801 0.03039 0.05137 0.08363 0.11549 Alpha virt. eigenvalues -- 0.13385 0.14619 0.14937 0.17137 0.18199 Alpha virt. eigenvalues -- 0.19673 0.27900 0.32836 0.33002 0.33491 Alpha virt. eigenvalues -- 0.33676 0.34873 0.37526 0.37702 0.37837 Alpha virt. eigenvalues -- 0.40934 0.43203 0.43772 0.47850 0.47931 Alpha virt. eigenvalues -- 0.50578 0.51281 0.52095 0.53705 0.54158 Alpha virt. eigenvalues -- 0.54401 0.55280 0.55286 0.58689 0.61769 Alpha virt. eigenvalues -- 0.61974 0.63112 0.64135 0.65058 0.65089 Alpha virt. eigenvalues -- 0.66715 0.69181 0.74049 0.79902 0.80706 Alpha virt. eigenvalues -- 0.81576 0.84443 0.84530 0.85542 0.85673 Alpha virt. eigenvalues -- 0.85767 0.86036 0.89707 0.95222 0.95322 Alpha virt. eigenvalues -- 0.97358 0.97546 1.05754 1.06510 1.09202 Alpha virt. eigenvalues -- 1.14465 1.25498 1.25845 19.15959 19.51548 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.823506 0.000022 -0.018410 -0.018410 -0.017264 -0.000003 2 Cl 0.000022 16.823635 -0.018410 -0.018412 -0.000003 -0.017264 3 Cl -0.018410 -0.018410 16.884279 -0.050094 -0.018082 -0.018080 4 Cl -0.018410 -0.018412 -0.050094 16.884300 -0.018082 -0.018082 5 Br -0.017264 -0.000003 -0.018082 -0.018082 6.755226 0.000005 6 Br -0.000003 -0.017264 -0.018080 -0.018082 0.000005 6.755209 7 Al 0.420059 -0.004522 0.199040 0.199056 0.449375 -0.002324 8 Al -0.004522 0.420023 0.199072 0.199052 -0.002323 0.449382 7 8 1 Cl 0.420059 -0.004522 2 Cl -0.004522 0.420023 3 Cl 0.199040 0.199072 4 Cl 0.199056 0.199052 5 Br 0.449375 -0.002323 6 Br -0.002324 0.449382 7 Al 11.289842 -0.043715 8 Al -0.043715 11.289835 Mulliken charges: 1 1 Cl -0.184978 2 Cl -0.185069 3 Cl -0.159315 4 Cl -0.159328 5 Br -0.148852 6 Br -0.148842 7 Al 0.493188 8 Al 0.493195 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.184978 2 Cl -0.185069 3 Cl -0.159315 4 Cl -0.159328 5 Br -0.148852 6 Br -0.148842 7 Al 0.493188 8 Al 0.493195 Electronic spatial extent (au): = 2830.5585 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0009 Y= 0.1674 Z= -0.0002 Tot= 0.1674 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.8569 YY= -114.5109 ZZ= -102.9104 XY= -0.0023 XZ= -0.0004 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4309 YY= -3.0848 ZZ= 8.5157 XY= -0.0023 XZ= -0.0004 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0066 YYY= -115.0675 ZZZ= -0.0001 XYY= -0.0048 XXY= -37.8063 XXZ= -0.0003 XZZ= -0.0006 YZZ= -32.7184 YYZ= 0.0003 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3098.3146 YYYY= -1427.6863 ZZZZ= -521.3088 XXXY= -0.0195 XXXZ= 0.0011 YYYX= -0.0138 YYYZ= -0.0005 ZZZX= 0.0012 ZZZY= -0.0009 XXYY= -767.8174 XXZZ= -572.8786 YYZZ= -330.4289 XXYZ= -0.0007 YYXZ= 0.0017 ZZXY= -0.0020 N-N= 8.259004746525D+02 E-N=-7.235228271060D+03 KE= 2.329922937422D+03 1\1\GINC-CX1-30-6-2\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\15-Oct-2013\ 0\\# opt b3lyp/gen geom=connectivity pseudo=read gfinput\\Al2Cl4Br2 B Optimisation\\0,1\Cl,-3.7945047669,-1.8138262156,1.845590032\Cl,-0.013 2321594,1.8111369744,1.8449386675\Cl,-3.0300617301,1.1730676301,-0.006 0649212\Cl,-0.77809041,-1.1759880372,-0.0061313185\Br,-3.8986661604,-1 .9135530254,-1.964601497\Br,0.0901162523,1.9103202074,-1.9653138117\Al ,-3.0757131393,-1.1246995995,0.0037218635\Al,-0.7325108962,1.121740475 7,0.0032331254\\Version=ES64L-G09RevD.01\State=1-A\HF=-2352.4162668\RM SD=8.330e-09\RMSF=1.808e-05\Dipole=-0.0003071,-0.0001608,0.0658539\Qua drupole=0.9277442,1.3657641,-2.2935083,-5.179831,-0.001242,-0.0007906\ PG=C01 [X(Al2Br2Cl4)]\\@ Fatherhood is pretending the present you love most is soap-on-a-rope. -- Bill Cosby Job cpu time: 0 days 0 hours 8 minutes 15.1 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 15 09:02:01 2013.