Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/73223/Gau-21271.inp -scrdir=/home/scan-user-1/run/73223/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 21272. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 26-Feb-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3920984.cx1b/rwf ----------------------------------------------------- # opt b3lyp/gen geom=connectivity gfinput pseudo=read ----------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(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=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------------- AlBr2Cl4 Optimisation Isomer 4 GEN ---------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: Cl 2.56293 -2.22952 -0.20154 Cl 3.35248 1.31907 -0.39838 Cl -1.81128 2.52706 -0.32087 Cl 0.30142 0.05171 -1.80085 Br 0.39046 0.22121 1.59332 Br -2.78146 -1.13527 -0.12157 Al -1.26893 0.50485 -0.17767 Al 1.94514 -0.22558 -0.22567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 2.0971 estimate D2E/DX2 ! ! R2 R(2,8) 2.0967 estimate D2E/DX2 ! ! R3 R(3,7) 2.0986 estimate D2E/DX2 ! ! R4 R(4,7) 2.3035 estimate D2E/DX2 ! ! R5 R(4,8) 2.2934 estimate D2E/DX2 ! ! R6 R(5,7) 2.4434 estimate D2E/DX2 ! ! R7 R(5,8) 2.4342 estimate D2E/DX2 ! ! R8 R(6,7) 2.2318 estimate D2E/DX2 ! ! A1 A(7,4,8) 91.6277 estimate D2E/DX2 ! ! A2 A(7,5,8) 85.0342 estimate D2E/DX2 ! ! A3 A(3,7,4) 108.5216 estimate D2E/DX2 ! ! A4 A(3,7,5) 109.6837 estimate D2E/DX2 ! ! A5 A(3,7,6) 122.3246 estimate D2E/DX2 ! ! A6 A(4,7,5) 91.4283 estimate D2E/DX2 ! ! A7 A(4,7,6) 109.5826 estimate D2E/DX2 ! ! A8 A(5,7,6) 110.8993 estimate D2E/DX2 ! ! A9 A(1,8,2) 120.4753 estimate D2E/DX2 ! ! A10 A(1,8,4) 109.5461 estimate D2E/DX2 ! ! A11 A(1,8,5) 110.7893 estimate D2E/DX2 ! ! A12 A(2,8,4) 109.5976 estimate D2E/DX2 ! ! A13 A(2,8,5) 110.7946 estimate D2E/DX2 ! ! A14 A(4,8,5) 91.9079 estimate D2E/DX2 ! ! D1 D(8,4,7,3) 110.9938 estimate D2E/DX2 ! ! D2 D(8,4,7,5) -0.3332 estimate D2E/DX2 ! ! D3 D(8,4,7,6) -113.1394 estimate D2E/DX2 ! ! D4 D(7,4,8,1) 113.2065 estimate D2E/DX2 ! ! D5 D(7,4,8,2) -112.5526 estimate D2E/DX2 ! ! D6 D(7,4,8,5) 0.3346 estimate D2E/DX2 ! ! D7 D(8,5,7,3) -109.9523 estimate D2E/DX2 ! ! D8 D(8,5,7,4) 0.315 estimate D2E/DX2 ! ! D9 D(8,5,7,6) 111.9321 estimate D2E/DX2 ! ! D10 D(7,5,8,1) -112.0759 estimate D2E/DX2 ! ! D11 D(7,5,8,2) 111.4999 estimate D2E/DX2 ! ! D12 D(7,5,8,4) -0.3165 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 2.562928 -2.229520 -0.201536 2 17 0 3.352481 1.319065 -0.398380 3 17 0 -1.811275 2.527055 -0.320870 4 17 0 0.301419 0.051710 -1.800851 5 35 0 0.390456 0.221214 1.593317 6 35 0 -2.781462 -1.135268 -0.121567 7 13 0 -1.268927 0.504853 -0.177667 8 13 0 1.945143 -0.225576 -0.225674 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.640686 0.000000 3 Cl 6.463196 5.303737 0.000000 4 Cl 3.588348 3.589163 3.575074 0.000000 5 Br 3.734599 3.734398 3.718687 3.399564 0.000000 6 Br 5.455849 6.612536 3.793889 3.705815 3.852523 7 Al 4.707492 4.697773 2.098559 2.303487 2.443438 8 Al 2.097149 2.096746 4.657973 2.293447 2.434215 6 7 8 6 Br 0.000000 7 Al 2.231794 0.000000 8 Al 4.814475 3.296373 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 2.562928 -2.229520 -0.201536 2 17 0 3.352481 1.319065 -0.398380 3 17 0 -1.811275 2.527055 -0.320870 4 17 0 0.301419 0.051710 -1.800851 5 35 0 0.390456 0.221214 1.593317 6 35 0 -2.781462 -1.135268 -0.121567 7 13 0 -1.268927 0.504853 -0.177667 8 13 0 1.945143 -0.225576 -0.225674 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5623738 0.2752818 0.2429890 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 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 795.1538167917 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 One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4128. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=37524068. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40998170 A.U. after 12 cycles Convg = 0.7387D-08 -V/T = 2.0096 ********************************************************************** 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 -- -101.59003-101.53575-101.53448-101.53438 -56.15849 Alpha occ. eigenvalues -- -56.15803 -9.52580 -9.46948 -9.46823 -9.46812 Alpha occ. eigenvalues -- -7.28380 -7.28293 -7.27946 -7.22910 -7.22785 Alpha occ. eigenvalues -- -7.22774 -7.22443 -7.22425 -7.22320 -7.22308 Alpha occ. eigenvalues -- -7.22300 -7.22288 -4.24835 -4.24691 -2.80217 Alpha occ. eigenvalues -- -2.80154 -2.80106 -2.80019 -2.79965 -2.79814 Alpha occ. eigenvalues -- -0.90044 -0.84534 -0.83732 -0.83122 -0.82842 Alpha occ. eigenvalues -- -0.78577 -0.50545 -0.49898 -0.44944 -0.43111 Alpha occ. eigenvalues -- -0.42691 -0.40591 -0.39764 -0.39574 -0.38784 Alpha occ. eigenvalues -- -0.36890 -0.35678 -0.35504 -0.34968 -0.34722 Alpha occ. eigenvalues -- -0.34235 -0.33680 -0.32592 -0.32222 Alpha virt. eigenvalues -- -0.06072 -0.04855 -0.02717 0.01473 0.02104 Alpha virt. eigenvalues -- 0.03097 0.03362 0.05207 0.08702 0.11590 Alpha virt. eigenvalues -- 0.13637 0.14810 0.15579 0.17514 0.18264 Alpha virt. eigenvalues -- 0.20674 0.29467 0.32656 0.33329 0.33724 Alpha virt. eigenvalues -- 0.33849 0.34516 0.36152 0.39387 0.39622 Alpha virt. eigenvalues -- 0.43081 0.43178 0.43524 0.46798 0.47258 Alpha virt. eigenvalues -- 0.49651 0.50893 0.52129 0.53631 0.54003 Alpha virt. eigenvalues -- 0.56391 0.57169 0.58764 0.59620 0.61190 Alpha virt. eigenvalues -- 0.61901 0.63193 0.64415 0.64865 0.65754 Alpha virt. eigenvalues -- 0.67072 0.69635 0.74458 0.81230 0.82941 Alpha virt. eigenvalues -- 0.84065 0.85305 0.85442 0.85662 0.85730 Alpha virt. eigenvalues -- 0.86208 0.87328 0.91661 0.92963 0.94042 Alpha virt. eigenvalues -- 0.96347 0.97595 1.01205 1.05607 1.09634 Alpha virt. eigenvalues -- 1.23003 1.24750 1.27804 19.32955 19.66205 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.830580 -0.018349 -0.000002 -0.018795 -0.018332 0.000018 2 Cl -0.018349 16.829456 0.000048 -0.018649 -0.018246 -0.000003 3 Cl -0.000002 0.000048 16.836683 -0.019481 -0.019128 -0.017425 4 Cl -0.018795 -0.018649 -0.019481 16.890502 -0.049627 -0.019968 5 Br -0.018332 -0.018246 -0.019128 -0.049627 6.759927 -0.020168 6 Br 0.000018 -0.000003 -0.017425 -0.019968 -0.020168 6.725709 7 Al -0.004373 -0.004543 0.414954 0.192793 0.223178 0.459580 8 Al 0.418113 0.419319 -0.005194 0.200150 0.227346 -0.001885 7 8 1 Cl -0.004373 0.418113 2 Cl -0.004543 0.419319 3 Cl 0.414954 -0.005194 4 Cl 0.192793 0.200150 5 Br 0.223178 0.227346 6 Br 0.459580 -0.001885 7 Al 11.317265 -0.044462 8 Al -0.044462 11.296138 Mulliken atomic charges: 1 1 Cl -0.188859 2 Cl -0.189034 3 Cl -0.190455 4 Cl -0.156925 5 Br -0.084951 6 Br -0.125859 7 Al 0.445608 8 Al 0.490475 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.188859 2 Cl -0.189034 3 Cl -0.190455 4 Cl -0.156925 5 Br -0.084951 6 Br -0.125859 7 Al 0.445608 8 Al 0.490475 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 3107.4282 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2215 Y= -0.0519 Z= 0.2232 Tot= 0.3187 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.3561 YY= -114.5090 ZZ= -103.1146 XY= 0.6705 XZ= 0.4533 YZ= 0.6002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.0296 YY= -3.1824 ZZ= 8.2120 XY= 0.6705 XZ= 0.4533 YZ= 0.6002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -93.8836 YYY= -35.6338 ZZZ= 48.8367 XYY= -30.5741 XXY= -12.0017 XXZ= 21.1357 XZZ= -26.3940 YZZ= -10.3218 YYZ= 19.0104 XYZ= -0.2787 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2988.5666 YYYY= -1292.5004 ZZZZ= -625.0930 XXXY= 117.2338 XXXZ= 41.2210 YYYX= 137.7063 YYYZ= 16.7445 ZZZX= 31.9302 ZZZY= 17.7829 XXYY= -723.1679 XXZZ= -571.7726 YYZZ= -324.0969 XXYZ= 7.8695 YYXZ= 10.6559 ZZXY= 33.4967 N-N= 7.951538167917D+02 E-N=-7.174524728092D+03 KE= 2.329964072289D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4128. 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 -0.000588964 0.000490313 0.000306481 2 17 -0.000646311 -0.000143010 0.000336628 3 17 -0.000262093 -0.000783075 0.000310632 4 17 0.000031513 0.000063621 -0.000037609 5 35 0.000379248 0.000456954 0.008816272 6 35 -0.008879062 -0.008794468 0.000505789 7 13 0.003528092 0.010432624 -0.005162877 8 13 0.006437577 -0.001722959 -0.005075316 ------------------------------------------------------------------- Cartesian Forces: Max 0.010432624 RMS 0.004352419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.012494021 RMS 0.002691681 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 0.08634 0.08815 0.09839 0.12643 Eigenvalues --- 0.13739 0.13853 0.13956 0.13978 0.14760 Eigenvalues --- 0.15284 0.16005 0.16493 0.17696 0.25000 Eigenvalues --- 0.25373 0.25480 0.25511 RFO step: Lambda=-2.15896970D-03 EMin= 2.30069330D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02460512 RMS(Int)= 0.00005654 Iteration 2 RMS(Cart)= 0.00006030 RMS(Int)= 0.00001779 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001779 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96304 -0.00064 0.00000 -0.00249 -0.00249 3.96055 R2 3.96228 -0.00057 0.00000 -0.00220 -0.00220 3.96008 R3 3.96570 -0.00071 0.00000 -0.00277 -0.00277 3.96293 R4 4.35296 0.00096 0.00000 0.00913 0.00912 4.36208 R5 4.33399 0.00092 0.00000 0.00962 0.00961 4.34360 R6 4.61743 0.00620 0.00000 0.06961 0.06962 4.68705 R7 4.60000 0.00602 0.00000 0.06814 0.06815 4.66815 R8 4.21748 0.01249 0.00000 0.09716 0.09716 4.31464 A1 1.59921 0.00212 0.00000 0.01651 0.01646 1.61566 A2 1.48413 -0.00014 0.00000 -0.00873 -0.00868 1.47545 A3 1.89406 0.00079 0.00000 0.00430 0.00430 1.89836 A4 1.91434 0.00004 0.00000 -0.00110 -0.00110 1.91324 A5 2.13497 -0.00101 0.00000 -0.00508 -0.00510 2.12987 A6 1.59573 -0.00101 0.00000 -0.00394 -0.00394 1.59178 A7 1.91258 0.00097 0.00000 0.00572 0.00571 1.91829 A8 1.93556 0.00028 0.00000 0.00081 0.00082 1.93638 A9 2.10269 0.00078 0.00000 0.00522 0.00521 2.10790 A10 1.91194 0.00035 0.00000 0.00170 0.00168 1.91362 A11 1.93364 -0.00048 0.00000 -0.00396 -0.00395 1.92968 A12 1.91284 0.00035 0.00000 0.00210 0.00210 1.91494 A13 1.93373 -0.00045 0.00000 -0.00341 -0.00342 1.93031 A14 1.60410 -0.00097 0.00000 -0.00381 -0.00381 1.60028 D1 1.93721 -0.00016 0.00000 0.00084 0.00083 1.93804 D2 -0.00582 0.00005 0.00000 0.00278 0.00280 -0.00302 D3 -1.97466 -0.00002 0.00000 0.00247 0.00249 -1.97217 D4 1.97583 -0.00089 0.00000 -0.00827 -0.00828 1.96754 D5 -1.96441 0.00077 0.00000 0.00202 0.00202 -1.96240 D6 0.00584 -0.00005 0.00000 -0.00279 -0.00281 0.00303 D7 -1.91903 -0.00051 0.00000 -0.00561 -0.00559 -1.92462 D8 0.00550 -0.00005 0.00000 -0.00270 -0.00268 0.00282 D9 1.95358 0.00063 0.00000 0.00199 0.00200 1.95558 D10 -1.95609 0.00017 0.00000 0.00321 0.00320 -1.95289 D11 1.94604 -0.00006 0.00000 0.00275 0.00274 1.94878 D12 -0.00552 0.00005 0.00000 0.00271 0.00270 -0.00283 Item Value Threshold Converged? Maximum Force 0.012494 0.000450 NO RMS Force 0.002692 0.000300 NO Maximum Displacement 0.092726 0.001800 NO RMS Displacement 0.024592 0.001200 NO Predicted change in Energy=-1.101138D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.572984 -2.233419 -0.206235 2 17 0 3.375538 1.315543 -0.403905 3 17 0 -1.824624 2.533992 -0.325295 4 17 0 0.308628 0.059275 -1.797039 5 35 0 0.399377 0.229976 1.620998 6 35 0 -2.830530 -1.159046 -0.126034 7 13 0 -1.278223 0.514297 -0.183608 8 13 0 1.967615 -0.227086 -0.232110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.643939 0.000000 3 Cl 6.487013 5.341580 0.000000 4 Cl 3.593663 3.595131 3.583437 0.000000 5 Br 3.759210 3.759817 3.747363 3.423500 0.000000 6 Br 5.509871 6.687008 3.832765 3.759106 3.926042 7 Al 4.730988 4.727368 2.097093 2.308311 2.480279 8 Al 2.095832 2.095582 4.691835 2.298532 2.470280 6 7 8 6 Br 0.000000 7 Al 2.283210 0.000000 8 Al 4.888967 3.329785 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 2.561380 -2.250988 -0.201582 2 17 0 3.389097 1.291136 -0.417290 3 17 0 -1.802092 2.547223 -0.338046 4 17 0 0.311479 0.050242 -1.800551 5 35 0 0.407829 0.236664 1.616512 6 35 0 -2.834187 -1.137507 -0.119803 7 13 0 -1.270001 0.524362 -0.187345 8 13 0 1.970375 -0.240511 -0.236334 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5543374 0.2691895 0.2383279 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 791.2871016955 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 One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4114. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=37524082. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41101150 A.U. after 10 cycles Convg = 0.7671D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4114. 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 -0.000612157 0.000520601 0.000209304 2 17 -0.000730023 -0.000136937 0.000244074 3 17 -0.000204204 -0.000991672 0.000231311 4 17 -0.000554557 0.000002173 0.001155622 5 35 -0.000390526 -0.000032532 0.001043882 6 35 0.001334565 0.001641208 0.000075540 7 13 -0.001608615 -0.000212120 -0.001447997 8 13 0.002765516 -0.000790722 -0.001511736 ------------------------------------------------------------------- Cartesian Forces: Max 0.002765516 RMS 0.001021315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002107663 RMS 0.000663159 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.03D-03 DEPred=-1.10D-03 R= 9.35D-01 SS= 1.41D+00 RLast= 1.41D-01 DXNew= 5.0454D-01 4.2220D-01 Trust test= 9.35D-01 RLast= 1.41D-01 DXMaxT set to 4.22D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.07579 0.08779 0.09890 0.13512 Eigenvalues --- 0.13769 0.13871 0.13917 0.14274 0.15246 Eigenvalues --- 0.15366 0.16310 0.16663 0.17767 0.24899 Eigenvalues --- 0.25389 0.25481 0.25513 RFO step: Lambda=-9.96003753D-05 EMin= 2.30006144D-03 Quartic linear search produced a step of -0.01584. Iteration 1 RMS(Cart)= 0.00634720 RMS(Int)= 0.00001796 Iteration 2 RMS(Cart)= 0.00001937 RMS(Int)= 0.00000558 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96055 -0.00067 0.00004 -0.00275 -0.00271 3.95784 R2 3.96008 -0.00061 0.00003 -0.00249 -0.00245 3.95762 R3 3.96293 -0.00092 0.00004 -0.00373 -0.00369 3.95925 R4 4.36208 -0.00058 -0.00014 -0.00291 -0.00306 4.35902 R5 4.34360 0.00010 -0.00015 0.00188 0.00173 4.34533 R6 4.68705 0.00068 -0.00110 0.01138 0.01028 4.69732 R7 4.66815 0.00117 -0.00108 0.01759 0.01651 4.68467 R8 4.31464 -0.00211 -0.00154 -0.01051 -0.01205 4.30259 A1 1.61566 0.00110 -0.00026 0.00705 0.00679 1.62246 A2 1.47545 0.00050 0.00014 0.00028 0.00041 1.47586 A3 1.89836 0.00080 -0.00007 0.00519 0.00512 1.90348 A4 1.91324 0.00032 0.00002 0.00143 0.00144 1.91469 A5 2.12987 -0.00058 0.00008 -0.00319 -0.00312 2.12675 A6 1.59178 -0.00066 0.00006 -0.00238 -0.00232 1.58946 A7 1.91829 0.00030 -0.00009 0.00147 0.00137 1.91966 A8 1.93638 -0.00016 -0.00001 -0.00201 -0.00202 1.93436 A9 2.10790 0.00085 -0.00008 0.00607 0.00598 2.11388 A10 1.91362 0.00012 -0.00003 0.00104 0.00100 1.91462 A11 1.92968 -0.00042 0.00006 -0.00297 -0.00291 1.92677 A12 1.91494 0.00022 -0.00003 0.00092 0.00088 1.91582 A13 1.93031 -0.00029 0.00005 -0.00296 -0.00291 1.92740 A14 1.60028 -0.00094 0.00006 -0.00494 -0.00487 1.59541 D1 1.93804 0.00010 -0.00001 0.00371 0.00370 1.94174 D2 -0.00302 -0.00012 -0.00004 0.00227 0.00224 -0.00078 D3 -1.97217 0.00026 -0.00004 0.00514 0.00510 -1.96706 D4 1.96754 -0.00068 0.00013 -0.00727 -0.00714 1.96040 D5 -1.96240 0.00078 -0.00003 0.00271 0.00268 -1.95972 D6 0.00303 0.00012 0.00004 -0.00229 -0.00225 0.00078 D7 -1.92462 -0.00053 0.00009 -0.00700 -0.00690 -1.93153 D8 0.00282 0.00012 0.00004 -0.00213 -0.00209 0.00073 D9 1.95558 0.00013 -0.00003 -0.00190 -0.00193 1.95366 D10 -1.95289 0.00022 -0.00005 0.00361 0.00355 -1.94935 D11 1.94878 -0.00032 -0.00004 0.00055 0.00052 1.94930 D12 -0.00283 -0.00012 -0.00004 0.00215 0.00210 -0.00073 Item Value Threshold Converged? Maximum Force 0.002108 0.000450 NO RMS Force 0.000663 0.000300 NO Maximum Displacement 0.024257 0.001800 NO RMS Displacement 0.006340 0.001200 NO Predicted change in Energy=-5.028929D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.569561 -2.237413 -0.205552 2 17 0 3.380570 1.313512 -0.403380 3 17 0 -1.837460 2.531307 -0.324335 4 17 0 0.309660 0.062361 -1.794468 5 35 0 0.400012 0.232771 1.622607 6 35 0 -2.825311 -1.155632 -0.125989 7 13 0 -1.280833 0.516160 -0.186603 8 13 0 1.974564 -0.229533 -0.235508 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.647730 0.000000 3 Cl 6.494355 5.358835 0.000000 4 Cl 3.594547 3.595968 3.587076 0.000000 5 Br 3.761771 3.762493 3.752350 3.422514 0.000000 6 Br 5.502838 6.684802 3.822135 3.754381 3.922749 7 Al 4.733715 4.734072 2.095143 2.306693 2.485716 8 Al 2.094397 2.094283 4.707617 2.299448 2.479018 6 7 8 6 Br 0.000000 7 Al 2.276835 0.000000 8 Al 4.889627 3.340069 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 2.563131 -2.249311 -0.199054 2 17 0 3.390235 1.296614 -0.418721 3 17 0 -1.822014 2.538936 -0.339908 4 17 0 0.311718 0.051552 -1.798409 5 35 0 0.407459 0.241507 1.617488 6 35 0 -2.826584 -1.142181 -0.118694 7 13 0 -1.274498 0.522079 -0.191126 8 13 0 1.977358 -0.238914 -0.239969 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5544629 0.2690685 0.2382771 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.9816996943 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 One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4116. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=37524089. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41107952 A.U. after 9 cycles Convg = 0.7948D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4116. 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 -0.000382775 0.000238912 0.000100582 2 17 -0.000431353 -0.000016658 0.000117338 3 17 -0.000180258 -0.000344115 0.000089064 4 17 -0.000297592 0.000008873 0.000695221 5 35 -0.000150122 -0.000071043 -0.000040436 6 35 0.000227332 0.000382006 0.000038248 7 13 -0.000097909 0.000170200 -0.000526509 8 13 0.001312677 -0.000368176 -0.000473507 ------------------------------------------------------------------- Cartesian Forces: Max 0.001312677 RMS 0.000396420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000585295 RMS 0.000297400 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -6.80D-05 DEPred=-5.03D-05 R= 1.35D+00 SS= 1.41D+00 RLast= 3.03D-02 DXNew= 7.1006D-01 9.0875D-02 Trust test= 1.35D+00 RLast= 3.03D-02 DXMaxT set to 4.22D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.06385 0.08774 0.09916 0.12403 Eigenvalues --- 0.13722 0.13811 0.13843 0.14073 0.14861 Eigenvalues --- 0.15298 0.15720 0.16541 0.17269 0.23404 Eigenvalues --- 0.25398 0.25475 0.25501 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-9.39036336D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.56278 -0.56278 Iteration 1 RMS(Cart)= 0.00472664 RMS(Int)= 0.00001504 Iteration 2 RMS(Cart)= 0.00001335 RMS(Int)= 0.00000804 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000804 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.95784 -0.00034 -0.00153 -0.00090 -0.00242 3.95541 R2 3.95762 -0.00031 -0.00138 -0.00084 -0.00222 3.95540 R3 3.95925 -0.00029 -0.00207 -0.00017 -0.00225 3.95700 R4 4.35902 -0.00036 -0.00172 -0.00226 -0.00398 4.35504 R5 4.34533 0.00001 0.00097 -0.00005 0.00093 4.34626 R6 4.69732 0.00006 0.00578 -0.00239 0.00339 4.70071 R7 4.68467 0.00021 0.00929 -0.00157 0.00773 4.69240 R8 4.30259 -0.00043 -0.00678 0.00297 -0.00381 4.29878 A1 1.62246 0.00059 0.00382 0.00181 0.00564 1.62810 A2 1.47586 0.00038 0.00023 0.00185 0.00207 1.47793 A3 1.90348 0.00042 0.00288 0.00183 0.00472 1.90820 A4 1.91469 0.00023 0.00081 0.00116 0.00198 1.91666 A5 2.12675 -0.00035 -0.00175 -0.00144 -0.00320 2.12356 A6 1.58946 -0.00042 -0.00131 -0.00149 -0.00280 1.58665 A7 1.91966 0.00016 0.00077 0.00038 0.00114 1.92080 A8 1.93436 -0.00004 -0.00113 -0.00037 -0.00150 1.93286 A9 2.11388 0.00058 0.00336 0.00350 0.00686 2.12073 A10 1.91462 0.00001 0.00056 -0.00017 0.00037 1.91499 A11 1.92677 -0.00024 -0.00164 -0.00118 -0.00282 1.92395 A12 1.91582 0.00006 0.00049 -0.00031 0.00016 1.91598 A13 1.92740 -0.00017 -0.00164 -0.00123 -0.00287 1.92452 A14 1.59541 -0.00054 -0.00274 -0.00217 -0.00491 1.59050 D1 1.94174 0.00009 0.00208 0.00076 0.00283 1.94457 D2 -0.00078 -0.00007 0.00126 -0.00021 0.00105 0.00027 D3 -1.96706 0.00011 0.00287 0.00072 0.00361 -1.96346 D4 1.96040 -0.00040 -0.00402 -0.00195 -0.00598 1.95442 D5 -1.95972 0.00046 0.00151 0.00245 0.00396 -1.95576 D6 0.00078 0.00007 -0.00126 0.00021 -0.00106 -0.00028 D7 -1.93153 -0.00026 -0.00389 -0.00137 -0.00526 -1.93678 D8 0.00073 0.00006 -0.00118 0.00019 -0.00098 -0.00026 D9 1.95366 0.00005 -0.00108 -0.00008 -0.00117 1.95249 D10 -1.94935 0.00019 0.00200 0.00108 0.00306 -1.94629 D11 1.94930 -0.00025 0.00029 -0.00164 -0.00134 1.94796 D12 -0.00073 -0.00006 0.00118 -0.00019 0.00098 0.00026 Item Value Threshold Converged? Maximum Force 0.000585 0.000450 NO RMS Force 0.000297 0.000300 YES Maximum Displacement 0.017630 0.001800 NO RMS Displacement 0.004722 0.001200 NO Predicted change in Energy=-1.539187D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.566098 -2.240970 -0.204315 2 17 0 3.382988 1.313623 -0.402325 3 17 0 -1.846790 2.529864 -0.323300 4 17 0 0.310916 0.064301 -1.791643 5 35 0 0.401405 0.234053 1.620631 6 35 0 -2.822952 -1.153786 -0.125384 7 13 0 -1.281665 0.518097 -0.188873 8 13 0 1.980763 -0.231648 -0.238019 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.652622 0.000000 3 Cl 6.499891 5.369921 0.000000 4 Cl 3.594403 3.595641 3.590366 0.000000 5 Br 3.760593 3.761337 3.755529 3.417692 0.000000 6 Br 5.498186 6.684197 3.815933 3.752503 3.920605 7 Al 4.734762 4.736814 2.093954 2.304586 2.487511 8 Al 2.093114 2.093106 4.720527 2.299940 2.483109 6 7 8 6 Br 0.000000 7 Al 2.274816 0.000000 8 Al 4.892719 3.347830 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 2.562722 -2.249360 -0.197955 2 17 0 3.390396 1.301446 -0.417909 3 17 0 -1.835451 2.534452 -0.338676 4 17 0 0.312479 0.053619 -1.795586 5 35 0 0.408340 0.243039 1.615506 6 35 0 -2.822798 -1.144912 -0.117838 7 13 0 -1.276404 0.521751 -0.193269 8 13 0 1.983600 -0.238452 -0.242597 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5548850 0.2690709 0.2381575 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.8341036221 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 One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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. Keep R1 ints in memory in canonical form, NReq=37524089. SCF Done: E(RB3LYP) = -2352.41109702 A.U. after 8 cycles Convg = 0.2913D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. 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 -0.000117818 -0.000007282 -0.000002795 2 17 -0.000104437 0.000064653 0.000000211 3 17 -0.000134451 0.000056180 -0.000013560 4 17 -0.000111249 0.000006149 0.000079719 5 35 -0.000030121 -0.000046302 -0.000257775 6 35 -0.000151127 -0.000080739 -0.000009814 7 13 0.000404039 0.000076658 0.000057722 8 13 0.000245165 -0.000069318 0.000146294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000404039 RMS 0.000133376 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000222389 RMS 0.000093253 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.75D-05 DEPred=-1.54D-05 R= 1.14D+00 SS= 1.41D+00 RLast= 2.02D-02 DXNew= 7.1006D-01 6.0486D-02 Trust test= 1.14D+00 RLast= 2.02D-02 DXMaxT set to 4.22D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.06032 0.08800 0.09864 0.11302 Eigenvalues --- 0.13688 0.13760 0.13768 0.13894 0.15190 Eigenvalues --- 0.15485 0.16084 0.16559 0.17396 0.23551 Eigenvalues --- 0.25429 0.25500 0.25721 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-8.41415222D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.59361 -0.90659 0.31299 Iteration 1 RMS(Cart)= 0.00139580 RMS(Int)= 0.00000246 Iteration 2 RMS(Cart)= 0.00000129 RMS(Int)= 0.00000209 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000209 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.95541 -0.00003 -0.00059 0.00016 -0.00043 3.95498 R2 3.95540 -0.00002 -0.00055 0.00018 -0.00038 3.95502 R3 3.95700 0.00009 -0.00018 0.00041 0.00023 3.95723 R4 4.35504 -0.00009 -0.00141 -0.00009 -0.00150 4.35354 R5 4.34626 0.00005 0.00001 0.00075 0.00076 4.34702 R6 4.70071 -0.00014 -0.00120 -0.00053 -0.00173 4.69899 R7 4.69240 -0.00013 -0.00058 0.00004 -0.00054 4.69185 R8 4.29878 0.00016 0.00151 -0.00022 0.00129 4.30007 A1 1.62810 0.00007 0.00122 -0.00030 0.00093 1.62902 A2 1.47793 0.00010 0.00110 -0.00002 0.00108 1.47901 A3 1.90820 0.00010 0.00120 0.00022 0.00142 1.90962 A4 1.91666 0.00013 0.00072 0.00069 0.00142 1.91808 A5 2.12356 -0.00017 -0.00092 -0.00088 -0.00180 2.12176 A6 1.58665 -0.00007 -0.00094 0.00032 -0.00062 1.58603 A7 1.92080 0.00002 0.00025 -0.00018 0.00007 1.92088 A8 1.93286 0.00003 -0.00026 0.00017 -0.00009 1.93277 A9 2.12073 0.00022 0.00220 0.00064 0.00284 2.12358 A10 1.91499 -0.00007 -0.00009 -0.00045 -0.00054 1.91445 A11 1.92395 -0.00005 -0.00076 0.00014 -0.00063 1.92332 A12 1.91598 -0.00006 -0.00018 -0.00057 -0.00075 1.91523 A13 1.92452 -0.00003 -0.00079 0.00004 -0.00075 1.92377 A14 1.59050 -0.00010 -0.00139 0.00000 -0.00139 1.58911 D1 1.94457 0.00010 0.00052 0.00076 0.00129 1.94586 D2 0.00027 -0.00002 -0.00007 -0.00013 -0.00021 0.00007 D3 -1.96346 -0.00003 0.00054 -0.00041 0.00013 -1.96333 D4 1.95442 -0.00008 -0.00131 0.00021 -0.00110 1.95332 D5 -1.95576 0.00011 0.00151 0.00019 0.00169 -1.95406 D6 -0.00028 0.00002 0.00008 0.00013 0.00021 -0.00007 D7 -1.93678 -0.00008 -0.00096 -0.00035 -0.00131 -1.93809 D8 -0.00026 0.00002 0.00007 0.00012 0.00019 -0.00006 D9 1.95249 0.00001 -0.00009 0.00009 0.00000 1.95249 D10 -1.94629 0.00010 0.00071 0.00034 0.00105 -1.94524 D11 1.94796 -0.00014 -0.00096 -0.00074 -0.00169 1.94627 D12 0.00026 -0.00002 -0.00007 -0.00012 -0.00020 0.00006 Item Value Threshold Converged? Maximum Force 0.000222 0.000450 YES RMS Force 0.000093 0.000300 YES Maximum Displacement 0.004220 0.001800 NO RMS Displacement 0.001395 0.001200 NO Predicted change in Energy=-1.092457D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.564884 -2.242274 -0.204064 2 17 0 3.382520 1.314745 -0.402139 3 17 0 -1.849023 2.529760 -0.323272 4 17 0 0.311478 0.064341 -1.790767 5 35 0 0.402131 0.233761 1.619258 6 35 0 -2.822997 -1.153212 -0.125251 7 13 0 -1.280783 0.518735 -0.188987 8 13 0 1.982554 -0.232323 -0.238005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.655153 0.000000 3 Cl 6.501469 5.371362 0.000000 4 Cl 3.593876 3.594871 3.591601 0.000000 5 Br 3.759356 3.759959 3.756691 3.415435 0.000000 6 Br 5.497411 6.684005 3.814724 3.752507 3.920263 7 Al 4.734190 4.735553 2.094075 2.303794 2.486596 8 Al 2.092884 2.092908 4.724125 2.300342 2.482821 6 7 8 6 Br 0.000000 7 Al 2.275499 0.000000 8 Al 4.894290 3.349009 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 2.562133 -2.249879 -0.198521 2 17 0 3.389524 1.303669 -0.417309 3 17 0 -1.838444 2.533917 -0.337487 4 17 0 0.312918 0.054374 -1.794575 5 35 0 0.409073 0.242237 1.614333 6 35 0 -2.822527 -1.145139 -0.117834 7 13 0 -1.275691 0.522057 -0.192994 8 13 0 1.985435 -0.238502 -0.242646 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550399 0.2691151 0.2381162 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.8167037823 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 One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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. Keep R1 ints in memory in canonical form, NReq=37524089. SCF Done: E(RB3LYP) = -2352.41109909 A.U. after 7 cycles Convg = 0.3835D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. 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 -0.000026107 -0.000021394 -0.000015693 2 17 -0.000014636 0.000033896 -0.000010119 3 17 -0.000063595 0.000036611 -0.000012128 4 17 -0.000053199 0.000008039 -0.000079445 5 35 -0.000007680 -0.000014390 -0.000048051 6 35 -0.000043154 0.000005175 -0.000014477 7 13 0.000168644 -0.000029094 0.000056437 8 13 0.000039727 -0.000018843 0.000123475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000168644 RMS 0.000054740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000085297 RMS 0.000036875 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.07D-06 DEPred=-1.09D-06 R= 1.89D+00 SS= 1.41D+00 RLast= 6.42D-03 DXNew= 7.1006D-01 1.9273D-02 Trust test= 1.89D+00 RLast= 6.42D-03 DXMaxT set to 4.22D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.05414 0.07433 0.09000 0.10628 Eigenvalues --- 0.13604 0.13711 0.13743 0.13772 0.15131 Eigenvalues --- 0.15260 0.16048 0.16642 0.16823 0.24659 Eigenvalues --- 0.25222 0.25433 0.25501 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-1.44395268D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.20288 -1.81137 0.90738 -0.29888 Iteration 1 RMS(Cart)= 0.00069495 RMS(Int)= 0.00000180 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000176 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.95498 0.00001 0.00014 -0.00012 0.00002 3.95500 R2 3.95502 0.00002 0.00017 -0.00010 0.00007 3.95509 R3 3.95723 0.00005 0.00054 -0.00014 0.00040 3.95763 R4 4.35354 -0.00001 -0.00029 -0.00009 -0.00038 4.35316 R5 4.34702 0.00007 0.00087 0.00019 0.00106 4.34807 R6 4.69899 -0.00004 -0.00107 0.00008 -0.00099 4.69799 R7 4.69185 -0.00004 -0.00042 -0.00023 -0.00065 4.69120 R8 4.30007 0.00003 0.00027 0.00002 0.00029 4.30036 A1 1.62902 -0.00005 -0.00029 -0.00016 -0.00045 1.62858 A2 1.47901 -0.00002 0.00017 -0.00009 0.00008 1.47909 A3 1.90962 0.00002 0.00037 0.00008 0.00045 1.91006 A4 1.91808 0.00005 0.00093 -0.00003 0.00090 1.91898 A5 2.12176 -0.00009 -0.00115 -0.00021 -0.00137 2.12039 A6 1.58603 0.00004 0.00027 0.00012 0.00038 1.58641 A7 1.92088 0.00000 -0.00020 0.00014 -0.00005 1.92083 A8 1.93277 0.00002 0.00020 -0.00001 0.00020 1.93297 A9 2.12358 0.00006 0.00104 0.00003 0.00106 2.12464 A10 1.91445 -0.00004 -0.00058 0.00002 -0.00056 1.91389 A11 1.92332 0.00000 0.00009 -0.00004 0.00005 1.92337 A12 1.91523 -0.00005 -0.00074 -0.00002 -0.00076 1.91446 A13 1.92377 0.00000 -0.00003 -0.00008 -0.00011 1.92366 A14 1.58911 0.00003 -0.00014 0.00013 -0.00001 1.58910 D1 1.94586 0.00007 0.00093 0.00018 0.00111 1.94697 D2 0.00007 0.00000 -0.00023 0.00015 -0.00007 -0.00001 D3 -1.96333 -0.00004 -0.00052 0.00009 -0.00043 -1.96376 D4 1.95332 0.00001 0.00018 -0.00014 0.00003 1.95336 D5 -1.95406 0.00001 0.00043 -0.00011 0.00032 -1.95374 D6 -0.00007 0.00000 0.00022 -0.00015 0.00007 0.00001 D7 -1.93809 -0.00004 -0.00044 -0.00026 -0.00070 -1.93879 D8 -0.00006 0.00000 0.00021 -0.00014 0.00007 0.00001 D9 1.95249 0.00002 0.00014 0.00006 0.00020 1.95270 D10 -1.94524 0.00003 0.00046 0.00008 0.00054 -1.94470 D11 1.94627 -0.00005 -0.00107 0.00015 -0.00091 1.94535 D12 0.00006 0.00000 -0.00021 0.00014 -0.00007 -0.00001 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.001908 0.001800 NO RMS Displacement 0.000695 0.001200 YES Predicted change in Energy=-1.777407D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.564271 -2.242844 -0.204238 2 17 0 3.382006 1.315309 -0.402280 3 17 0 -1.850033 2.529501 -0.323506 4 17 0 0.311741 0.064304 -1.790877 5 35 0 0.402500 0.233590 1.619263 6 35 0 -2.822848 -1.152593 -0.125351 7 13 0 -1.279838 0.518840 -0.188753 8 13 0 1.982963 -0.232573 -0.237485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.656278 0.000000 3 Cl 6.501967 5.371657 0.000000 4 Cl 3.593639 3.594404 3.592164 0.000000 5 Br 3.759140 3.759549 3.757587 3.415545 0.000000 6 Br 5.496902 6.683372 3.813588 3.752395 3.920211 7 Al 4.733320 4.734211 2.094286 2.303591 2.486072 8 Al 2.092896 2.092945 4.725284 2.300901 2.482476 6 7 8 6 Br 0.000000 7 Al 2.275652 0.000000 8 Al 4.894368 3.348563 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 2.561912 -2.249992 -0.199053 2 17 0 3.388717 1.304872 -0.417460 3 17 0 -1.839978 2.533295 -0.337305 4 17 0 0.313050 0.054544 -1.794667 5 35 0 0.409459 0.241910 1.614372 6 35 0 -2.822190 -1.145097 -0.117884 7 13 0 -1.274879 0.521887 -0.192606 8 13 0 1.985853 -0.238399 -0.242229 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550326 0.2691361 0.2381359 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.8071940139 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 One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) 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. Keep R1 ints in memory in canonical form, NReq=37524089. SCF Done: E(RB3LYP) = -2352.41109945 A.U. after 6 cycles Convg = 0.8361D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. 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 -0.000003076 0.000005544 -0.000003794 2 17 -0.000003228 -0.000003593 0.000005772 3 17 -0.000002447 -0.000007956 0.000006290 4 17 -0.000013879 0.000010573 -0.000016192 5 35 0.000004071 -0.000002289 0.000017376 6 35 -0.000013250 0.000001345 -0.000002639 7 13 0.000025947 0.000003543 -0.000022643 8 13 0.000005862 -0.000007166 0.000015829 ------------------------------------------------------------------- Cartesian Forces: Max 0.000025947 RMS 0.000010858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000016713 RMS 0.000008560 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.69D-07 DEPred=-1.78D-07 R= 2.08D+00 Trust test= 2.08D+00 RLast= 3.38D-03 DXMaxT set to 4.22D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00230 0.04872 0.06538 0.08907 0.10466 Eigenvalues --- 0.12601 0.13698 0.13741 0.13819 0.14699 Eigenvalues --- 0.15063 0.15895 0.16283 0.16747 0.22851 Eigenvalues --- 0.25389 0.25500 0.25641 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-6.75044700D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.56668 -1.15365 0.87445 -0.42647 0.13898 Iteration 1 RMS(Cart)= 0.00011886 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000080 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.95500 -0.00001 -0.00005 0.00000 -0.00005 3.95495 R2 3.95509 0.00000 -0.00004 0.00001 -0.00003 3.95506 R3 3.95763 -0.00001 -0.00004 0.00001 -0.00004 3.95759 R4 4.35316 -0.00001 -0.00006 -0.00008 -0.00014 4.35302 R5 4.34807 0.00002 0.00018 0.00006 0.00024 4.34831 R6 4.69799 0.00001 0.00000 0.00012 0.00012 4.69811 R7 4.69120 0.00000 -0.00012 0.00010 -0.00003 4.69117 R8 4.30036 0.00001 -0.00001 0.00012 0.00011 4.30047 A1 1.62858 -0.00002 -0.00012 0.00000 -0.00011 1.62846 A2 1.47909 -0.00001 -0.00005 -0.00004 -0.00010 1.47899 A3 1.91006 0.00000 0.00006 0.00003 0.00009 1.91016 A4 1.91898 -0.00001 0.00005 -0.00004 0.00001 1.91899 A5 2.12039 -0.00001 -0.00020 -0.00005 -0.00025 2.12014 A6 1.58641 0.00002 0.00010 0.00003 0.00013 1.58654 A7 1.92083 0.00001 0.00006 0.00007 0.00013 1.92096 A8 1.93297 0.00000 0.00001 -0.00002 -0.00001 1.93296 A9 2.12464 0.00000 0.00007 0.00001 0.00008 2.12472 A10 1.91389 0.00000 -0.00004 -0.00001 -0.00005 1.91384 A11 1.92337 0.00000 -0.00001 0.00002 0.00001 1.92338 A12 1.91446 -0.00001 -0.00007 -0.00003 -0.00009 1.91437 A13 1.92366 0.00000 -0.00004 0.00000 -0.00004 1.92362 A14 1.58910 0.00001 0.00007 0.00001 0.00008 1.58918 D1 1.94697 0.00000 0.00017 -0.00005 0.00012 1.94709 D2 -0.00001 0.00000 0.00007 -0.00003 0.00004 0.00004 D3 -1.96376 0.00000 0.00001 -0.00003 -0.00002 -1.96378 D4 1.95336 0.00000 -0.00006 0.00005 -0.00001 1.95335 D5 -1.95374 0.00000 -0.00005 0.00003 -0.00002 -1.95376 D6 0.00001 0.00000 -0.00007 0.00003 -0.00004 -0.00004 D7 -1.93879 -0.00001 -0.00018 -0.00001 -0.00019 -1.93899 D8 0.00001 0.00000 -0.00007 0.00003 -0.00004 -0.00003 D9 1.95270 0.00002 0.00004 0.00011 0.00016 1.95285 D10 -1.94470 0.00000 0.00008 -0.00002 0.00006 -1.94464 D11 1.94535 0.00000 0.00002 -0.00005 -0.00003 1.94532 D12 -0.00001 0.00000 0.00007 -0.00003 0.00004 0.00003 Item Value Threshold Converged? Maximum Force 0.000017 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000307 0.001800 YES RMS Displacement 0.000119 0.001200 YES Predicted change in Energy=-8.565767D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 2.0929 -DE/DX = 0.0 ! ! R2 R(2,8) 2.0929 -DE/DX = 0.0 ! ! R3 R(3,7) 2.0943 -DE/DX = 0.0 ! ! R4 R(4,7) 2.3036 -DE/DX = 0.0 ! ! R5 R(4,8) 2.3009 -DE/DX = 0.0 ! ! R6 R(5,7) 2.4861 -DE/DX = 0.0 ! ! R7 R(5,8) 2.4825 -DE/DX = 0.0 ! ! R8 R(6,7) 2.2757 -DE/DX = 0.0 ! ! A1 A(7,4,8) 93.3107 -DE/DX = 0.0 ! ! A2 A(7,5,8) 84.7456 -DE/DX = 0.0 ! ! A3 A(3,7,4) 109.4386 -DE/DX = 0.0 ! ! A4 A(3,7,5) 109.9496 -DE/DX = 0.0 ! ! A5 A(3,7,6) 121.4895 -DE/DX = 0.0 ! ! A6 A(4,7,5) 90.8948 -DE/DX = 0.0 ! ! A7 A(4,7,6) 110.0552 -DE/DX = 0.0 ! ! A8 A(5,7,6) 110.7508 -DE/DX = 0.0 ! ! A9 A(1,8,2) 121.7328 -DE/DX = 0.0 ! ! A10 A(1,8,4) 109.6576 -DE/DX = 0.0 ! ! A11 A(1,8,5) 110.2012 -DE/DX = 0.0 ! ! A12 A(2,8,4) 109.6906 -DE/DX = 0.0 ! ! A13 A(2,8,5) 110.2175 -DE/DX = 0.0 ! ! A14 A(4,8,5) 91.0489 -DE/DX = 0.0 ! ! D1 D(8,4,7,3) 111.5533 -DE/DX = 0.0 ! ! D2 D(8,4,7,5) -0.0004 -DE/DX = 0.0 ! ! D3 D(8,4,7,6) -112.5153 -DE/DX = 0.0 ! ! D4 D(7,4,8,1) 111.9191 -DE/DX = 0.0 ! ! D5 D(7,4,8,2) -111.9412 -DE/DX = 0.0 ! ! D6 D(7,4,8,5) 0.0004 -DE/DX = 0.0 ! ! D7 D(8,5,7,3) -111.0847 -DE/DX = 0.0 ! ! D8 D(8,5,7,4) 0.0004 -DE/DX = 0.0 ! ! D9 D(8,5,7,6) 111.8812 -DE/DX = 0.0 ! ! D10 D(7,5,8,1) -111.423 -DE/DX = 0.0 ! ! D11 D(7,5,8,2) 111.4605 -DE/DX = 0.0 ! ! D12 D(7,5,8,4) -0.0004 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.564271 -2.242844 -0.204238 2 17 0 3.382006 1.315309 -0.402280 3 17 0 -1.850033 2.529501 -0.323506 4 17 0 0.311741 0.064304 -1.790877 5 35 0 0.402500 0.233590 1.619263 6 35 0 -2.822848 -1.152593 -0.125351 7 13 0 -1.279838 0.518840 -0.188753 8 13 0 1.982963 -0.232573 -0.237485 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.656278 0.000000 3 Cl 6.501967 5.371657 0.000000 4 Cl 3.593639 3.594404 3.592164 0.000000 5 Br 3.759140 3.759549 3.757587 3.415545 0.000000 6 Br 5.496902 6.683372 3.813588 3.752395 3.920211 7 Al 4.733320 4.734211 2.094286 2.303591 2.486072 8 Al 2.092896 2.092945 4.725284 2.300901 2.482476 6 7 8 6 Br 0.000000 7 Al 2.275652 0.000000 8 Al 4.894368 3.348563 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 2.561912 -2.249992 -0.199053 2 17 0 3.388717 1.304872 -0.417460 3 17 0 -1.839978 2.533295 -0.337305 4 17 0 0.313050 0.054544 -1.794667 5 35 0 0.409459 0.241910 1.614372 6 35 0 -2.822190 -1.145097 -0.117884 7 13 0 -1.274879 0.521887 -0.192606 8 13 0 1.985853 -0.238399 -0.242229 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550326 0.2691361 0.2381359 ********************************************************************** 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 -- -101.59193-101.53750-101.53707-101.53699 -56.16139 Alpha occ. eigenvalues -- -56.16105 -9.52761 -9.47127 -9.47084 -9.47077 Alpha occ. eigenvalues -- -7.28573 -7.28464 -7.28127 -7.23091 -7.23047 Alpha occ. eigenvalues -- -7.23041 -7.22622 -7.22601 -7.22579 -7.22572 Alpha occ. eigenvalues -- -7.22559 -7.22552 -4.25041 -4.24903 -2.80434 Alpha occ. eigenvalues -- -2.80359 -2.80321 -2.80231 -2.80175 -2.80027 Alpha occ. eigenvalues -- -0.90101 -0.84316 -0.83839 -0.83122 -0.82858 Alpha occ. eigenvalues -- -0.77972 -0.50590 -0.49654 -0.44596 -0.43211 Alpha occ. eigenvalues -- -0.42671 -0.40576 -0.39825 -0.39196 -0.38527 Alpha occ. eigenvalues -- -0.36604 -0.35885 -0.35621 -0.35052 -0.34868 Alpha occ. eigenvalues -- -0.34404 -0.33881 -0.32220 -0.31884 Alpha virt. eigenvalues -- -0.06710 -0.05430 -0.03100 0.01312 0.01846 Alpha virt. eigenvalues -- 0.02906 0.02976 0.04920 0.08646 0.11697 Alpha virt. eigenvalues -- 0.13433 0.14709 0.15641 0.17581 0.18227 Alpha virt. eigenvalues -- 0.20597 0.29668 0.32481 0.33239 0.33572 Alpha virt. eigenvalues -- 0.33706 0.34490 0.36736 0.39389 0.39706 Alpha virt. eigenvalues -- 0.43017 0.43556 0.44024 0.46705 0.47134 Alpha virt. eigenvalues -- 0.49451 0.50941 0.51697 0.53549 0.53895 Alpha virt. eigenvalues -- 0.56052 0.57062 0.58871 0.59656 0.60948 Alpha virt. eigenvalues -- 0.61461 0.62795 0.64018 0.64565 0.65289 Alpha virt. eigenvalues -- 0.66666 0.68790 0.74486 0.81036 0.82829 Alpha virt. eigenvalues -- 0.83895 0.85055 0.85180 0.85417 0.85526 Alpha virt. eigenvalues -- 0.85963 0.87230 0.91801 0.92487 0.93952 Alpha virt. eigenvalues -- 0.96242 0.97551 1.00935 1.05253 1.09476 Alpha virt. eigenvalues -- 1.23101 1.24789 1.27600 19.27185 19.58437 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.822881 -0.017306 -0.000002 -0.018465 -0.017878 0.000021 2 Cl -0.017306 16.823023 0.000043 -0.018339 -0.017780 -0.000002 3 Cl -0.000002 0.000043 16.829394 -0.018473 -0.017836 -0.017206 4 Cl -0.018465 -0.018339 -0.018473 16.897008 -0.048862 -0.018354 5 Br -0.017878 -0.017780 -0.017836 -0.048862 6.802707 -0.017966 6 Br 0.000021 -0.000002 -0.017206 -0.018354 -0.017966 6.761957 7 Al -0.004019 -0.004089 0.413493 0.191300 0.216910 0.443717 8 Al 0.417753 0.418384 -0.004823 0.196689 0.220191 -0.002380 7 8 1 Cl -0.004019 0.417753 2 Cl -0.004089 0.418384 3 Cl 0.413493 -0.004823 4 Cl 0.191300 0.196689 5 Br 0.216910 0.220191 6 Br 0.443717 -0.002380 7 Al 11.308379 -0.041146 8 Al -0.041146 11.287500 Mulliken atomic charges: 1 1 Cl -0.182985 2 Cl -0.183934 3 Cl -0.184590 4 Cl -0.162505 5 Br -0.119488 6 Br -0.149787 7 Al 0.475456 8 Al 0.507832 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.182985 2 Cl -0.183934 3 Cl -0.184590 4 Cl -0.162505 5 Br -0.119488 6 Br -0.149787 7 Al 0.475456 8 Al 0.507832 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 3152.6576 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1127 Y= 0.0672 Z= -0.0426 Tot= 0.1380 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.2239 YY= -114.3303 ZZ= -103.5592 XY= 0.2080 XZ= 0.3008 YZ= 0.5664 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8528 YY= -2.9592 ZZ= 7.8119 XY= 0.2080 XZ= 0.3008 YZ= 0.5664 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -90.4036 YYY= -34.6255 ZZZ= 48.6275 XYY= -30.2223 XXY= -11.2621 XXZ= 21.1814 XZZ= -26.3913 YZZ= -10.2266 YYZ= 19.2154 XYZ= -0.1755 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3051.5404 YYYY= -1300.7390 ZZZZ= -635.5737 XXXY= 117.5506 XXXZ= 41.7114 YYYX= 138.8067 YYYZ= 17.5473 ZZZX= 32.4206 ZZZY= 18.7564 XXYY= -733.9903 XXZZ= -583.4539 YYZZ= -327.3819 XXYZ= 8.2459 YYXZ= 10.7678 ZZXY= 33.8599 N-N= 7.908071940139D+02 E-N=-7.165670146989D+03 KE= 2.329887474559D+03 1\1\GINC-CX1-14-33-1\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\26-Feb-2013 \0\\# opt b3lyp/gen geom=connectivity gfinput pseudo=read\\AlBr2Cl4 Op timisation Isomer 4 GEN\\0,1\Cl,2.5642712946,-2.2428440471,-0.20423842 86\Cl,3.3820062056,1.3153094576,-0.4022801171\Cl,-1.8500327219,2.52950 0573,-0.3235058909\Cl,0.3117414254,0.0643038214,-1.7908771725\Br,0.402 5000241,0.2335897693,1.6192627686\Br,-2.8228484318,-1.1525933121,-0.12 53508808\Al,-1.2798382886,0.5188401753,-0.1887532738\Al,1.9829634925,- 0.2325734375,-0.2374850049\\Version=EM64L-G09RevC.01\State=1-A\HF=-235 2.4110995\RMSD=8.361e-09\RMSF=1.086e-05\Dipole=0.0443099,0.0266375,-0. 0165697\Quadrupole=-3.6093691,-2.2035657,5.8129348,0.1491361,0.2090602 ,0.3788187\PG=C01 [X(Al2Br2Cl4)]\\@ LEARN FROM YESTERDAY, LIVE FOR TODAY, LOOK TO TOMORROW, REST THIS AFTERNOON. -- SNOOPY Job cpu time: 0 days 0 hours 5 minutes 52.1 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 26 15:50:40 2013.