Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/106838/Gau-17115.inp" -scrdir="/home/scan-user-1/run/106838/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 17133. 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 4-Mar-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8992636.cx1b/rwf ---------------------------------------------------------------------- # opt b3lyp/gen geom=connectivity gfinput integral=grid=ultrafine pseu do=read ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=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=-5,75=-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=4/3(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=-5,75=-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=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------- LL_isomer_3_OPT --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -1.139 1.91904 -0.00027 Al 0.40429 0.37585 0. Cl 0.40423 1.91904 0. Cl -1.13895 0.37585 0. Cl 1.31819 -0.5384 1.82935 Cl 1.31827 -0.53792 -1.82955 Br -2.11364 2.89332 -1.95294 Br -2.11493 2.89497 1.95094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5432 estimate D2E/DX2 ! ! R2 R(1,4) 1.5432 estimate D2E/DX2 ! ! R3 R(1,7) 2.39 estimate D2E/DX2 ! ! R4 R(1,8) 2.39 estimate D2E/DX2 ! ! R5 R(2,3) 1.5432 estimate D2E/DX2 ! ! R6 R(2,4) 1.5432 estimate D2E/DX2 ! ! R7 R(2,5) 2.24 estimate D2E/DX2 ! ! R8 R(2,6) 2.24 estimate D2E/DX2 ! ! A1 A(3,1,4) 89.9985 estimate D2E/DX2 ! ! A2 A(3,1,7) 114.0758 estimate D2E/DX2 ! ! A3 A(3,1,8) 114.0918 estimate D2E/DX2 ! ! A4 A(4,1,7) 114.067 estimate D2E/DX2 ! ! A5 A(4,1,8) 114.0921 estimate D2E/DX2 ! ! A6 A(7,1,8) 109.5139 estimate D2E/DX2 ! ! A7 A(3,2,4) 89.9977 estimate D2E/DX2 ! ! A8 A(3,2,5) 114.0896 estimate D2E/DX2 ! ! A9 A(3,2,6) 114.0763 estimate D2E/DX2 ! ! A10 A(4,2,5) 114.0787 estimate D2E/DX2 ! ! A11 A(4,2,6) 114.0807 estimate D2E/DX2 ! ! A12 A(5,2,6) 109.5156 estimate D2E/DX2 ! ! A13 A(1,3,2) 90.0022 estimate D2E/DX2 ! ! A14 A(1,4,2) 90.0016 estimate D2E/DX2 ! ! D1 D(4,1,3,2) 0.01 estimate D2E/DX2 ! ! D2 D(7,1,3,2) -116.5189 estimate D2E/DX2 ! ! D3 D(8,1,3,2) 116.5706 estimate D2E/DX2 ! ! D4 D(3,1,4,2) -0.01 estimate D2E/DX2 ! ! D5 D(7,1,4,2) 116.5268 estimate D2E/DX2 ! ! D6 D(8,1,4,2) -116.5703 estimate D2E/DX2 ! ! D7 D(4,2,3,1) -0.01 estimate D2E/DX2 ! ! D8 D(5,2,3,1) -116.5547 estimate D2E/DX2 ! ! D9 D(6,2,3,1) 116.5339 estimate D2E/DX2 ! ! D10 D(3,2,4,1) 0.01 estimate D2E/DX2 ! ! D11 D(5,2,4,1) 116.5645 estimate D2E/DX2 ! ! D12 D(6,2,4,1) -116.53 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.138995 1.919041 -0.000270 2 13 0 0.404295 0.375854 0.000000 3 17 0 0.404234 1.919044 0.000000 4 17 0 -1.138952 0.375854 0.000000 5 17 0 1.318194 -0.538398 1.829352 6 17 0 1.318265 -0.537925 -1.829554 7 35 0 -2.113645 2.893325 -1.952943 8 35 0 -2.114934 2.894965 1.950939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.182469 0.000000 3 Cl 1.543229 1.543190 0.000000 4 Cl 1.543187 1.543247 2.182397 0.000000 5 Cl 3.927379 2.240000 3.197011 3.196867 0.000000 6 Cl 3.926969 2.240000 3.196782 3.196901 3.658906 7 Br 2.390000 4.060993 3.332104 3.331916 6.153048 8 Br 2.390000 4.061847 3.332385 3.332360 4.856865 6 7 8 6 Cl 0.000000 7 Br 4.854555 0.000000 8 Br 6.153350 3.903882 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 13 0 -0.531005 -0.000183 0.000063 2 13 0 1.651463 -0.000522 0.000051 3 17 0 0.560262 -0.000504 1.091250 4 17 0 0.560181 -0.000472 -1.091147 5 17 0 2.944104 -1.829915 -0.000276 6 17 0 2.943935 1.828991 0.000163 7 35 0 -1.909047 1.952533 -0.000114 8 35 0 -1.911243 -1.951348 0.000077 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5500907 0.3698261 0.2385327 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 8 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 8 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** There are 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 1003.9566454639 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= 707 LenP2D= 4507. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.04D-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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2351.17212066 A.U. after 14 cycles NFock= 14 Conv=0.19D-08 -V/T= 2.0057 ********************************************************************** 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 -- -101.62140-101.62138-101.52318-101.52317 -56.14038 Alpha occ. eigenvalues -- -56.13562 -9.61157 -9.61151 -9.45516 -9.45514 Alpha occ. eigenvalues -- -7.36499 -7.36498 -7.36455 -7.36443 -7.35858 Alpha occ. eigenvalues -- -7.35852 -7.21481 -7.21479 -7.21031 -7.21029 Alpha occ. eigenvalues -- -7.21018 -7.21016 -4.30075 -4.29942 -2.86091 Alpha occ. eigenvalues -- -2.85763 -2.85607 -2.85295 -2.83643 -2.83547 Alpha occ. eigenvalues -- -1.19055 -1.03444 -0.82008 -0.81068 -0.77247 Alpha occ. eigenvalues -- -0.76175 -0.68112 -0.67144 -0.64740 -0.61944 Alpha occ. eigenvalues -- -0.53107 -0.47290 -0.41950 -0.38665 -0.38314 Alpha occ. eigenvalues -- -0.35159 -0.34496 -0.34076 -0.33110 -0.32175 Alpha occ. eigenvalues -- -0.32069 -0.31768 -0.30777 -0.29866 Alpha virt. eigenvalues -- -0.06352 -0.00705 -0.00466 -0.00328 0.01734 Alpha virt. eigenvalues -- 0.02579 0.04053 0.04961 0.06313 0.07363 Alpha virt. eigenvalues -- 0.10010 0.13835 0.15566 0.15816 0.17124 Alpha virt. eigenvalues -- 0.20543 0.22676 0.24424 0.24510 0.26862 Alpha virt. eigenvalues -- 0.27356 0.27390 0.36991 0.37072 0.39322 Alpha virt. eigenvalues -- 0.41058 0.41470 0.42448 0.46777 0.47151 Alpha virt. eigenvalues -- 0.48469 0.51943 0.55150 0.55570 0.56321 Alpha virt. eigenvalues -- 0.56827 0.60680 0.60761 0.60781 0.62087 Alpha virt. eigenvalues -- 0.66536 0.67863 0.68662 0.70450 0.71710 Alpha virt. eigenvalues -- 0.77112 0.80727 0.83088 0.84281 0.86871 Alpha virt. eigenvalues -- 0.86964 0.87697 0.87778 0.90690 0.93136 Alpha virt. eigenvalues -- 0.93900 0.99651 1.02943 1.03176 1.09927 Alpha virt. eigenvalues -- 1.13602 1.14525 1.24970 1.28923 1.46214 Alpha virt. eigenvalues -- 1.55838 1.66913 1.71291 19.35452 19.42829 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 12.432230 -0.486052 0.292978 0.293013 -0.017132 -0.017157 2 Al -0.486052 12.258164 0.343266 0.343256 0.400022 0.400035 3 Cl 0.292978 0.343266 15.882161 -0.189166 -0.026794 -0.026799 4 Cl 0.293013 0.343256 -0.189166 15.882145 -0.026806 -0.026791 5 Cl -0.017132 0.400022 -0.026794 -0.026806 16.958467 -0.021893 6 Cl -0.017157 0.400035 -0.026799 -0.026791 -0.021893 16.958463 7 Br 0.441868 -0.017522 -0.026517 -0.026531 -0.000053 -0.000196 8 Br 0.441945 -0.017547 -0.026519 -0.026519 -0.000193 -0.000053 7 8 1 Al 0.441868 0.441945 2 Al -0.017522 -0.017547 3 Cl -0.026517 -0.026519 4 Cl -0.026531 -0.026519 5 Cl -0.000053 -0.000193 6 Cl -0.000196 -0.000053 7 Br 6.861481 -0.023376 8 Br -0.023376 6.861356 Mulliken charges: 1 1 Al -0.381693 2 Al -0.223622 3 Cl 0.777389 4 Cl 0.777398 5 Cl -0.265617 6 Cl -0.265609 7 Br -0.209154 8 Br -0.209093 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al -0.381693 2 Al -0.223622 3 Cl 0.777389 4 Cl 0.777398 5 Cl -0.265617 6 Cl -0.265609 7 Br -0.209154 8 Br -0.209093 Electronic spatial extent (au): = 2406.8855 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1320 Y= -0.0033 Z= 0.0006 Tot= 0.1321 Quadrupole moment (field-independent basis, Debye-Ang): XX= -127.1404 YY= -117.7253 ZZ= -95.2840 XY= 0.0015 XZ= 0.0009 YZ= -0.0007 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.7572 YY= -4.3420 ZZ= 18.0992 XY= 0.0015 XZ= 0.0009 YZ= -0.0007 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -162.4208 YYY= 0.0360 ZZZ= 0.0004 XYY= -49.3794 XXY= 0.0254 XXZ= 0.0010 XZZ= -36.8093 YZZ= 0.0079 YYZ= -0.0007 XYZ= -0.0029 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2624.3771 YYYY= -1397.5455 ZZZZ= -275.0091 XXXY= 0.0998 XXXZ= 0.0079 YYYX= 0.1028 YYYZ= -0.0136 ZZZX= 0.0050 ZZZY= -0.0133 XXYY= -692.2612 XXZZ= -451.1245 YYZZ= -280.3981 XXYZ= -0.0094 YYXZ= 0.0024 ZZXY= 0.0207 N-N= 1.003956645464D+03 E-N=-7.592301763047D+03 KE= 2.337833921859D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 707 LenP2D= 4507. 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 13 -0.719464412 0.719554034 -0.000268423 2 13 0.727491910 -0.727639254 0.000000849 3 17 0.800272221 0.798347780 0.000130586 4 17 -0.798154561 -0.800424379 0.000127881 5 17 -0.011851518 0.011861243 -0.021481114 6 17 -0.011851446 0.011847716 0.021485394 7 35 0.006768087 -0.006759469 0.011730145 8 35 0.006789719 -0.006787671 -0.011725318 ------------------------------------------------------------------- Cartesian Forces: Max 0.800424379 RMS 0.440244203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.752967047 RMS 0.258997523 Search for a local minimum. Step number 1 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.08882 0.08882 0.10119 0.15436 0.17088 Eigenvalues --- 0.17088 0.18384 0.18384 0.18385 0.18386 Eigenvalues --- 0.19050 0.19422 0.19938 0.25000 2.21018 Eigenvalues --- 2.34769 2.84057 2.84151 RFO step: Lambda=-6.65428000D-01 EMin= 8.88201646D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.662 Iteration 1 RMS(Cart)= 0.04060597 RMS(Int)= 0.00078116 Iteration 2 RMS(Cart)= 0.00111388 RMS(Int)= 0.00005108 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00005107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91628 0.75284 0.00000 0.14214 0.14214 3.05843 R2 2.91620 0.75297 0.00000 0.14214 0.14214 3.05834 R3 4.51645 -0.01510 0.00000 -0.01325 -0.01325 4.50320 R4 4.51645 -0.01512 0.00000 -0.01326 -0.01326 4.50318 R5 2.91621 0.75138 0.00000 0.14177 0.14177 3.05798 R6 2.91631 0.75122 0.00000 0.14179 0.14179 3.05810 R7 4.23299 -0.02722 0.00000 -0.02154 -0.02154 4.21145 R8 4.23299 -0.02722 0.00000 -0.02154 -0.02154 4.21145 A1 1.57077 0.05789 0.00000 0.04253 0.04255 1.61332 A2 1.99100 -0.01413 0.00000 -0.01005 -0.01008 1.98092 A3 1.99128 -0.01416 0.00000 -0.01007 -0.01010 1.98118 A4 1.99084 -0.01412 0.00000 -0.01004 -0.01007 1.98078 A5 1.99128 -0.01415 0.00000 -0.01007 -0.01009 1.98119 A6 1.91138 0.00380 0.00000 0.00176 0.00161 1.91299 A7 1.57076 0.05899 0.00000 0.04278 0.04279 1.61355 A8 1.99124 -0.01450 0.00000 -0.01020 -0.01022 1.98102 A9 1.99101 -0.01449 0.00000 -0.01019 -0.01021 1.98080 A10 1.99105 -0.01450 0.00000 -0.01019 -0.01022 1.98083 A11 1.99108 -0.01449 0.00000 -0.01019 -0.01021 1.98087 A12 1.91141 0.00415 0.00000 0.00201 0.00186 1.91326 A13 1.57083 -0.05845 0.00000 -0.04265 -0.04267 1.52816 A14 1.57082 -0.05843 0.00000 -0.04265 -0.04267 1.52815 D1 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D2 -2.03364 -0.00998 0.00000 -0.00777 -0.00771 -2.04134 D3 2.03454 0.00995 0.00000 0.00775 0.00768 2.04222 D4 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D5 2.03378 0.00996 0.00000 0.00776 0.00769 2.04147 D6 -2.03454 -0.00995 0.00000 -0.00775 -0.00768 -2.04221 D7 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D8 -2.03426 -0.01003 0.00000 -0.00770 -0.00763 -2.04190 D9 2.03390 0.01003 0.00000 0.00770 0.00763 2.04153 D10 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D11 2.03443 0.01002 0.00000 0.00769 0.00762 2.04205 D12 -2.03383 -0.01004 0.00000 -0.00771 -0.00764 -2.04147 Item Value Threshold Converged? Maximum Force 0.752967 0.000450 NO RMS Force 0.258998 0.000300 NO Maximum Displacement 0.104284 0.001800 NO RMS Displacement 0.040464 0.001200 NO Predicted change in Energy=-3.247701D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.158671 1.938707 -0.000283 2 13 0 0.424854 0.355294 0.000002 3 17 0 0.459412 1.973138 0.000000 4 17 0 -1.193052 0.320670 -0.000001 5 17 0 1.332909 -0.553096 1.821245 6 17 0 1.332985 -0.552650 -1.821427 7 35 0 -2.129352 2.909048 -1.948320 8 35 0 -2.130624 2.910651 1.946311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.239363 0.000000 3 Cl 1.618449 1.618213 0.000000 4 Cl 1.618402 1.618277 2.336940 0.000000 5 Cl 3.966738 2.228601 3.234469 3.234329 0.000000 6 Cl 3.966330 2.228602 3.234243 3.234369 3.642672 7 Br 2.382989 4.103851 3.372474 3.372285 6.179265 8 Br 2.382981 4.104685 3.372735 3.372710 4.899923 6 7 8 6 Cl 0.000000 7 Br 4.897676 0.000000 8 Br 6.179554 3.894632 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 13 0 -0.553919 -0.000183 0.000055 2 13 0 1.685445 -0.000487 0.000048 3 17 0 0.565937 -0.000491 1.168516 4 17 0 0.565850 -0.000458 -1.168424 5 17 0 2.969849 -1.821741 -0.000263 6 17 0 2.969619 1.820931 0.000157 7 35 0 -1.926412 1.947867 -0.000106 8 35 0 -1.928479 -1.946764 0.000075 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5457585 0.3599568 0.2362648 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 980.7906691300 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= 707 LenP2D= 4485. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.15D-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 0.000000 0.000000 -0.000012 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=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2351.54928268 A.U. after 11 cycles NFock= 11 Conv=0.50D-08 -V/T= 2.0067 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 707 LenP2D= 4485. 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 13 -0.531045376 0.531121408 -0.000205789 2 13 0.538961633 -0.539089873 0.000001663 3 17 0.583597467 0.582232408 0.000098612 4 17 -0.582074561 -0.583718191 0.000095537 5 17 -0.011212323 0.011221114 -0.019842232 6 17 -0.011212342 0.011208726 0.019846204 7 35 0.006483150 -0.006475173 0.010820935 8 35 0.006502352 -0.006500420 -0.010814931 ------------------------------------------------------------------- Cartesian Forces: Max 0.583718191 RMS 0.323136204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.551321471 RMS 0.189297939 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.77D-01 DEPred=-3.25D-01 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0236D-01 Trust test= 1.16D+00 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05889538 RMS(Int)= 0.02800099 Iteration 2 RMS(Cart)= 0.02589385 RMS(Int)= 0.00030533 Iteration 3 RMS(Cart)= 0.00007755 RMS(Int)= 0.00030144 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00030144 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.05843 0.55121 0.28429 0.00000 0.28429 3.34272 R2 3.05834 0.55132 0.28427 0.00000 0.28427 3.34261 R3 4.50320 -0.01412 -0.02650 0.00000 -0.02650 4.47670 R4 4.50318 -0.01414 -0.02653 0.00000 -0.02653 4.47665 R5 3.05798 0.55020 0.28355 0.00000 0.28354 3.34152 R6 3.05810 0.55007 0.28357 0.00000 0.28357 3.34167 R7 4.21145 -0.02536 -0.04308 0.00000 -0.04308 4.16836 R8 4.21145 -0.02536 -0.04308 0.00000 -0.04308 4.16837 A1 1.61332 0.02703 0.08509 0.00000 0.08518 1.69849 A2 1.98092 -0.00716 -0.02015 0.00000 -0.02030 1.96062 A3 1.98118 -0.00718 -0.02019 0.00000 -0.02034 1.96084 A4 1.98078 -0.00715 -0.02013 0.00000 -0.02028 1.96050 A5 1.98119 -0.00718 -0.02019 0.00000 -0.02033 1.96086 A6 1.91299 0.00337 0.00321 0.00000 0.00234 1.91532 A7 1.61355 0.02776 0.08559 0.00000 0.08567 1.69922 A8 1.98102 -0.00746 -0.02044 0.00000 -0.02058 1.96044 A9 1.98080 -0.00744 -0.02042 0.00000 -0.02056 1.96024 A10 1.98083 -0.00745 -0.02043 0.00000 -0.02057 1.96026 A11 1.98087 -0.00744 -0.02043 0.00000 -0.02056 1.96031 A12 1.91326 0.00373 0.00371 0.00000 0.00282 1.91609 A13 1.52816 -0.02740 -0.08534 0.00000 -0.08542 1.44274 A14 1.52815 -0.02739 -0.08534 0.00000 -0.08542 1.44273 D1 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D2 -2.04134 -0.00381 -0.01541 0.00000 -0.01501 -2.05635 D3 2.04222 0.00378 0.01536 0.00000 0.01496 2.05718 D4 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D5 2.04147 0.00380 0.01538 0.00000 0.01498 2.05645 D6 -2.04221 -0.00378 -0.01536 0.00000 -0.01495 -2.05717 D7 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D8 -2.04190 -0.00378 -0.01526 0.00000 -0.01485 -2.05674 D9 2.04153 0.00378 0.01526 0.00000 0.01485 2.05638 D10 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D11 2.04205 0.00377 0.01524 0.00000 0.01482 2.05688 D12 -2.04147 -0.00378 -0.01527 0.00000 -0.01486 -2.05633 Item Value Threshold Converged? Maximum Force 0.551321 0.000450 NO RMS Force 0.189298 0.000300 NO Maximum Displacement 0.215305 0.001800 NO RMS Displacement 0.080271 0.001200 NO Predicted change in Energy=-3.979470D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.191950 1.971966 -0.000308 2 13 0 0.459904 0.320242 0.000005 3 17 0 0.573333 2.084858 -0.000001 4 17 0 -1.304784 0.206735 -0.000004 5 17 0 1.356872 -0.577024 1.804424 6 17 0 1.356957 -0.576631 -1.804571 7 35 0 -2.155318 2.935043 -1.938453 8 35 0 -2.156552 2.936572 1.936433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.335984 0.000000 3 Cl 1.768890 1.768258 0.000000 4 Cl 1.768834 1.768335 2.656063 0.000000 5 Cl 4.031240 2.205802 3.309909 3.309781 0.000000 6 Cl 4.030836 2.205805 3.309692 3.309832 3.608995 7 Br 2.368966 4.175427 3.453396 3.453209 6.219261 8 Br 2.368942 4.176216 3.453617 3.453593 4.970606 6 7 8 6 Cl 0.000000 7 Br 4.968485 0.000000 8 Br 6.219522 3.874886 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 13 0 -0.592851 -0.000180 0.000040 2 13 0 1.743132 -0.000426 0.000043 3 17 0 0.575617 -0.000470 1.328066 4 17 0 0.575520 -0.000434 -1.327997 5 17 0 3.011898 -1.804809 -0.000238 6 17 0 3.011578 1.804186 0.000144 7 35 0 -1.955108 1.937926 -0.000090 8 35 0 -1.956951 -1.936960 0.000071 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5356155 0.3428146 0.2327799 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 940.5659802966 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= 707 LenP2D= 4425. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.34D-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 0.000000 0.000000 -0.000020 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=31230093. 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) = -2352.01548524 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0080 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 707 LenP2D= 4425. 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 13 -0.291119760 0.291170113 -0.000123628 2 13 0.298179105 -0.298269777 0.000001578 3 17 0.296826379 0.296076701 0.000056127 4 17 -0.295975968 -0.296898876 0.000053078 5 17 -0.010217417 0.010224528 -0.016395091 6 17 -0.010217945 0.010214418 0.016398782 7 35 0.006255783 -0.006248946 0.009060444 8 35 0.006269823 -0.006268163 -0.009051290 ------------------------------------------------------------------- Cartesian Forces: Max 0.298269777 RMS 0.170806986 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.287666839 RMS 0.098870453 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.200 exceeds DXMaxT= 0.505 scaled by 0.841 Quartic linear search produced a step of 1.68150. Iteration 1 RMS(Cart)= 0.08261801 RMS(Int)= 0.09281339 Iteration 2 RMS(Cart)= 0.06191752 RMS(Int)= 0.02415521 Iteration 3 RMS(Cart)= 0.02230762 RMS(Int)= 0.00087782 Iteration 4 RMS(Cart)= 0.00000606 RMS(Int)= 0.00087781 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34272 0.28760 0.47804 0.00000 0.47804 3.82076 R2 3.34261 0.28767 0.47801 0.00000 0.47801 3.82062 R3 4.47670 -0.01250 -0.04456 0.00000 -0.04456 4.43214 R4 4.47665 -0.01251 -0.04461 0.00000 -0.04461 4.43204 R5 3.34152 0.28705 0.47678 0.00000 0.47678 3.81830 R6 3.34167 0.28696 0.47682 0.00000 0.47682 3.81849 R7 4.16836 -0.02173 -0.07244 0.00000 -0.07244 4.09592 R8 4.16837 -0.02172 -0.07244 0.00000 -0.07244 4.09593 A1 1.69849 -0.01330 0.14322 0.00000 0.14337 1.84186 A2 1.96062 0.00193 -0.03413 0.00000 -0.03461 1.92601 A3 1.96084 0.00192 -0.03420 0.00000 -0.03467 1.92617 A4 1.96050 0.00195 -0.03410 0.00000 -0.03457 1.92592 A5 1.96086 0.00193 -0.03419 0.00000 -0.03466 1.92620 A6 1.91532 0.00401 0.00393 0.00000 0.00134 1.91666 A7 1.69922 -0.01294 0.14405 0.00000 0.14422 1.84344 A8 1.96044 0.00172 -0.03461 0.00000 -0.03506 1.92538 A9 1.96024 0.00173 -0.03457 0.00000 -0.03502 1.92522 A10 1.96026 0.00173 -0.03459 0.00000 -0.03503 1.92523 A11 1.96031 0.00173 -0.03458 0.00000 -0.03502 1.92528 A12 1.91609 0.00444 0.00475 0.00000 0.00214 1.91822 A13 1.44274 0.01312 -0.14364 0.00000 -0.14379 1.29895 A14 1.44273 0.01312 -0.14364 0.00000 -0.14379 1.29894 D1 0.00017 0.00000 -0.00001 0.00000 0.00000 0.00017 D2 -2.05635 0.00416 -0.02523 0.00000 -0.02408 -2.08043 D3 2.05718 -0.00419 0.02515 0.00000 0.02400 2.08118 D4 -0.00017 0.00000 0.00001 0.00000 0.00000 -0.00017 D5 2.05645 -0.00417 0.02519 0.00000 0.02404 2.08049 D6 -2.05717 0.00419 -0.02514 0.00000 -0.02399 -2.08115 D7 -0.00017 0.00000 0.00001 0.00000 0.00000 -0.00017 D8 -2.05674 0.00430 -0.02497 0.00000 -0.02378 -2.08053 D9 2.05638 -0.00430 0.02497 0.00000 0.02379 2.08017 D10 0.00017 0.00000 -0.00001 0.00000 0.00000 0.00017 D11 2.05688 -0.00430 0.02493 0.00000 0.02375 2.08063 D12 -2.05633 0.00429 -0.02498 0.00000 -0.02380 -2.08013 Item Value Threshold Converged? Maximum Force 0.287667 0.000450 NO RMS Force 0.098870 0.000300 NO Maximum Displacement 0.380012 0.001800 NO RMS Displacement 0.134411 0.001200 NO Predicted change in Energy=-9.764310D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.228909 2.008892 -0.000345 2 13 0 0.499851 0.280292 0.000007 3 17 0 0.774404 2.282110 -0.000003 4 17 0 -1.502055 0.005641 -0.000010 5 17 0 1.379893 -0.599989 1.774420 6 17 0 1.379993 -0.599685 -1.774515 7 35 0 -2.181774 2.961550 -1.920066 8 35 0 -2.182942 2.962951 1.918037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.444723 0.000000 3 Cl 2.021858 2.020558 0.000000 4 Cl 2.021787 2.020658 3.219406 0.000000 5 Cl 4.094130 2.167467 3.438269 3.438170 0.000000 6 Cl 4.093742 2.167473 3.438077 3.438239 3.548935 7 Br 2.345387 4.250522 3.589884 3.589711 6.246540 8 Br 2.345335 4.251221 3.590031 3.590013 5.040730 6 7 8 6 Cl 0.000000 7 Br 5.038825 0.000000 8 Br 6.246745 3.838104 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 13 0 -0.636786 -0.000174 0.000015 2 13 0 1.807937 -0.000344 0.000035 3 17 0 0.586637 -0.000440 1.609719 4 17 0 0.586522 -0.000402 -1.609687 5 17 0 3.052805 -1.774665 -0.000198 6 17 0 3.052398 1.774270 0.000122 7 35 0 -1.984335 1.919448 -0.000062 8 35 0 -1.985868 -1.918655 0.000065 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5142715 0.3206733 0.2301084 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 887.3787333606 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= 705 LenP2D= 4385. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.60D-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 0.000000 -0.000001 -0.000025 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=31230093. 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) = -2352.31746284 A.U. after 12 cycles NFock= 12 Conv=0.84D-08 -V/T= 2.0092 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 705 LenP2D= 4385. 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 13 -0.114824544 0.114843188 -0.000060311 2 13 0.119295423 -0.119336246 0.000001140 3 17 0.068072655 0.067619781 0.000021075 4 17 -0.067578323 -0.068099073 0.000018884 5 17 -0.008913374 0.008917849 -0.009837117 6 17 -0.008915070 0.008911556 0.009840830 7 35 0.006428948 -0.006423894 0.006014819 8 35 0.006434285 -0.006433160 -0.005999320 ------------------------------------------------------------------- Cartesian Forces: Max 0.119336246 RMS 0.055529964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081939771 RMS 0.033257349 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.019 exceeds DXMaxT= 0.505 scaled by 0.500 Quartic linear search produced a step of 0.99981. Iteration 1 RMS(Cart)= 0.09441567 RMS(Int)= 0.09280892 Iteration 2 RMS(Cart)= 0.05905653 RMS(Int)= 0.02416071 Iteration 3 RMS(Cart)= 0.02141603 RMS(Int)= 0.00106099 Iteration 4 RMS(Cart)= 0.00000537 RMS(Int)= 0.00106099 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00106099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.82076 0.08191 0.47795 0.00000 0.47794 4.29870 R2 3.82062 0.08194 0.47792 0.00000 0.47791 4.29854 R3 4.43214 -0.01014 -0.04455 0.00000 -0.04455 4.38759 R4 4.43204 -0.01014 -0.04460 0.00000 -0.04460 4.38744 R5 3.81830 0.08151 0.47669 0.00000 0.47669 4.29499 R6 3.81849 0.08147 0.47673 0.00000 0.47673 4.29522 R7 4.09592 -0.01529 -0.07243 0.00000 -0.07243 4.02349 R8 4.09593 -0.01529 -0.07242 0.00000 -0.07242 4.02351 A1 1.84186 -0.04608 0.14334 0.00000 0.14337 1.98523 A2 1.92601 0.00923 -0.03460 0.00000 -0.03525 1.89076 A3 1.92617 0.00923 -0.03466 0.00000 -0.03531 1.89086 A4 1.92592 0.00924 -0.03457 0.00000 -0.03522 1.89070 A5 1.92620 0.00923 -0.03465 0.00000 -0.03529 1.89091 A6 1.91666 0.00764 0.00134 0.00000 -0.00180 1.91486 A7 1.84344 -0.04589 0.14419 0.00000 0.14430 1.98774 A8 1.92538 0.00898 -0.03505 0.00000 -0.03568 1.88970 A9 1.92522 0.00900 -0.03501 0.00000 -0.03564 1.88958 A10 1.92523 0.00899 -0.03503 0.00000 -0.03565 1.88958 A11 1.92528 0.00899 -0.03502 0.00000 -0.03564 1.88964 A12 1.91822 0.00834 0.00214 0.00000 -0.00103 1.91719 A13 1.29895 0.04598 -0.14377 0.00000 -0.14383 1.15511 A14 1.29894 0.04598 -0.14377 0.00000 -0.14383 1.15510 D1 0.00017 0.00000 0.00000 0.00000 0.00000 0.00016 D2 -2.08043 0.01091 -0.02408 0.00000 -0.02271 -2.10314 D3 2.08118 -0.01093 0.02399 0.00000 0.02263 2.10380 D4 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00016 D5 2.08049 -0.01091 0.02404 0.00000 0.02268 2.10317 D6 -2.08115 0.01093 -0.02398 0.00000 -0.02262 -2.10378 D7 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D8 -2.08053 0.01119 -0.02378 0.00000 -0.02239 -2.10292 D9 2.08017 -0.01119 0.02378 0.00000 0.02240 2.10257 D10 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D11 2.08063 -0.01119 0.02374 0.00000 0.02236 2.10298 D12 -2.08013 0.01119 -0.02380 0.00000 -0.02241 -2.10253 Item Value Threshold Converged? Maximum Force 0.081940 0.000450 NO RMS Force 0.033257 0.000300 NO Maximum Displacement 0.398388 0.001800 NO RMS Displacement 0.136765 0.001200 NO Predicted change in Energy=-7.985016D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.240904 2.020856 -0.000375 2 13 0 0.514855 0.265284 0.000005 3 17 0 0.985199 2.488896 -0.000007 4 17 0 -1.708858 -0.205177 -0.000019 5 17 0 1.379974 -0.600018 1.742432 6 17 0 1.380088 -0.599800 -1.742485 7 35 0 -2.185397 2.965223 -1.899563 8 35 0 -2.186495 2.966496 1.897536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.482886 0.000000 3 Cl 2.274774 2.272813 0.000000 4 Cl 2.274688 2.272935 3.809984 0.000000 5 Cl 4.095774 2.129138 3.568380 3.568322 0.000000 6 Cl 4.095410 2.129147 3.568222 3.568404 3.484917 7 Br 2.321812 4.264903 3.726645 3.726499 6.219883 8 Br 2.321733 4.265497 3.726717 3.726709 5.046165 6 7 8 6 Cl 0.000000 7 Br 5.044477 0.000000 8 Br 6.220027 3.797100 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 13 0 -0.652506 -0.000165 -0.000010 2 13 0 1.830380 -0.000278 0.000027 3 17 0 0.590705 -0.000413 1.904990 4 17 0 0.590571 -0.000374 -1.904994 5 17 0 3.054161 -1.742573 -0.000160 6 17 0 3.053712 1.742343 0.000099 7 35 0 -1.988336 1.898879 -0.000035 8 35 0 -1.989603 -1.898220 0.000061 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4882575 0.3054294 0.2316011 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 847.8638432841 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= 705 LenP2D= 4308. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.77D-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 0.000000 -0.000001 -0.000019 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=31230093. 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) = -2352.35767028 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 705 LenP2D= 4308. 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 13 -0.060364046 0.060364692 -0.000039975 2 13 0.061323239 -0.061332858 0.000001945 3 17 -0.014396572 -0.014825537 0.000006918 4 17 0.014838856 0.014389878 0.000005656 5 17 -0.007347893 0.007349734 -0.001917366 6 17 -0.007350267 0.007346893 0.001921238 7 35 0.006649659 -0.006646363 0.002504983 8 35 0.006647024 -0.006646440 -0.002483401 ------------------------------------------------------------------- Cartesian Forces: Max 0.061332858 RMS 0.025881836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061310418 RMS 0.023571186 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08882 0.08884 0.10119 0.13154 0.14444 Eigenvalues --- 0.16586 0.17088 0.17273 0.18529 0.18829 Eigenvalues --- 0.21426 0.21427 0.21439 0.21439 0.27575 Eigenvalues --- 2.17954 2.72708 2.84104 RFO step: Lambda=-6.12039838D-02 EMin= 8.88201613D-02 Quartic linear search produced a step of -0.23353. Iteration 1 RMS(Cart)= 0.12865817 RMS(Int)= 0.01019985 Iteration 2 RMS(Cart)= 0.01278825 RMS(Int)= 0.00178302 Iteration 3 RMS(Cart)= 0.00009686 RMS(Int)= 0.00178182 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00178182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29870 0.00969 -0.11161 0.05147 -0.06018 4.23852 R2 4.29854 0.00969 -0.11161 0.05147 -0.06017 4.23837 R3 4.38759 -0.00746 0.01040 -0.05240 -0.04200 4.34559 R4 4.38744 -0.00744 0.01042 -0.05233 -0.04191 4.34552 R5 4.29499 0.00918 -0.11132 0.05116 -0.06013 4.23487 R6 4.29522 0.00916 -0.11133 0.05116 -0.06014 4.23509 R7 4.02349 -0.00754 0.01691 -0.04106 -0.02415 3.99934 R8 4.02351 -0.00754 0.01691 -0.04107 -0.02416 3.99935 A1 1.98523 -0.06131 -0.03348 -0.18699 -0.22180 1.76343 A2 1.89076 0.01265 0.00823 0.03300 0.03831 1.92907 A3 1.89086 0.01266 0.00825 0.03301 0.03833 1.92919 A4 1.89070 0.01266 0.00822 0.03304 0.03833 1.92904 A5 1.89091 0.01266 0.00824 0.03302 0.03833 1.92924 A6 1.91486 0.01238 0.00042 0.06144 0.05819 1.97305 A7 1.98774 -0.06111 -0.03370 -0.18730 -0.22232 1.76542 A8 1.88970 0.01232 0.00833 0.03206 0.03726 1.92696 A9 1.88958 0.01232 0.00832 0.03210 0.03729 1.92687 A10 1.88958 0.01232 0.00833 0.03208 0.03728 1.92686 A11 1.88964 0.01232 0.00832 0.03207 0.03727 1.92690 A12 1.91719 0.01352 0.00024 0.06562 0.06216 1.97935 A13 1.15511 0.06121 0.03359 0.18715 0.22206 1.37717 A14 1.15510 0.06121 0.03359 0.18714 0.22206 1.37716 D1 0.00016 0.00000 0.00000 0.00001 0.00001 0.00018 D2 -2.10314 0.01450 0.00530 0.05521 0.06072 -2.04242 D3 2.10380 -0.01451 -0.00528 -0.05527 -0.06075 2.04305 D4 -0.00016 0.00000 0.00000 -0.00001 -0.00001 -0.00018 D5 2.10317 -0.01450 -0.00530 -0.05522 -0.06073 2.04245 D6 -2.10378 0.01451 0.00528 0.05528 0.06076 -2.04301 D7 -0.00017 0.00000 0.00000 -0.00001 -0.00001 -0.00018 D8 -2.10292 0.01498 0.00523 0.05715 0.06247 -2.04045 D9 2.10257 -0.01498 -0.00523 -0.05713 -0.06246 2.04011 D10 0.00017 0.00000 0.00000 0.00001 0.00001 0.00018 D11 2.10298 -0.01498 -0.00522 -0.05715 -0.06246 2.04053 D12 -2.10253 0.01497 0.00523 0.05713 0.06245 -2.04008 Item Value Threshold Converged? Maximum Force 0.061310 0.000450 NO RMS Force 0.023571 0.000300 NO Maximum Displacement 0.246831 0.001800 NO RMS Displacement 0.139681 0.001200 NO Predicted change in Energy=-3.750016D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.371521 2.151461 -0.000443 2 13 0 0.643338 0.136808 0.000010 3 17 0 0.861008 2.367208 -0.000015 4 17 0 -1.587165 -0.080994 -0.000030 5 17 0 1.464774 -0.684788 1.768966 6 17 0 1.464919 -0.684650 -1.768946 7 35 0 -2.267896 3.047742 -1.919112 8 35 0 -2.268994 3.048975 1.917095 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.849296 0.000000 3 Cl 2.242929 2.240996 0.000000 4 Cl 2.242846 2.241112 3.462260 0.000000 5 Cl 4.384027 2.116360 3.578897 3.578861 0.000000 6 Cl 4.383666 2.116364 3.578779 3.578922 3.537912 7 Br 2.299587 4.542230 3.733109 3.732997 6.439451 8 Br 2.299553 4.542864 3.733233 3.733225 5.282419 6 7 8 6 Cl 0.000000 7 Br 5.280835 0.000000 8 Br 6.439640 3.836208 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 13 0 -0.811681 -0.000117 -0.000016 2 13 0 2.037615 -0.000244 0.000031 3 17 0 0.614460 -0.000387 1.731127 4 17 0 0.614360 -0.000361 -1.731133 5 17 0 3.199617 -1.769066 -0.000128 6 17 0 3.199216 1.768846 0.000083 7 35 0 -2.079500 1.918406 -0.000032 8 35 0 -2.080708 -1.917802 0.000051 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5008017 0.2867700 0.2148470 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 842.9578853707 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= 703 LenP2D= 4274. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 3.25D-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 0.000001 -0.000006 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=31230093. 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) = -2352.40163968 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4274. 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 13 -0.029912515 0.029917436 -0.000023552 2 13 0.031333476 -0.031347608 0.000000827 3 17 -0.001916303 -0.002421752 0.000005673 4 17 0.002437626 0.001907706 0.000004691 5 17 -0.004713937 0.004715331 -0.001689176 6 17 -0.004715289 0.004713199 0.001690903 7 35 0.003743133 -0.003740959 0.000637703 8 35 0.003743810 -0.003743353 -0.000627068 ------------------------------------------------------------------- Cartesian Forces: Max 0.031347608 RMS 0.012788081 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023910500 RMS 0.009882003 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.40D-02 DEPred=-3.75D-02 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 5.15D-01 DXNew= 8.4853D-01 1.5456D+00 Trust test= 1.17D+00 RLast= 5.15D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08882 0.08913 0.10119 0.12622 0.14479 Eigenvalues --- 0.16380 0.17088 0.17774 0.18366 0.19497 Eigenvalues --- 0.19792 0.19793 0.19797 0.19797 0.25471 Eigenvalues --- 2.37800 2.65923 2.84104 RFO step: Lambda=-2.73601597D-03 EMin= 8.88201653D-02 Quartic linear search produced a step of 1.03391. Iteration 1 RMS(Cart)= 0.11344245 RMS(Int)= 0.01246299 Iteration 2 RMS(Cart)= 0.01584327 RMS(Int)= 0.00470914 Iteration 3 RMS(Cart)= 0.00012876 RMS(Int)= 0.00470790 Iteration 4 RMS(Cart)= 0.00000031 RMS(Int)= 0.00470790 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23852 0.00902 -0.06222 0.03199 -0.03029 4.20824 R2 4.23837 0.00902 -0.06221 0.03199 -0.03028 4.20809 R3 4.34559 -0.00345 -0.04342 -0.02269 -0.06611 4.27947 R4 4.34552 -0.00345 -0.04334 -0.02268 -0.06602 4.27951 R5 4.23487 0.00854 -0.06216 0.03171 -0.03039 4.20448 R6 4.23509 0.00853 -0.06218 0.03171 -0.03041 4.20468 R7 3.99934 -0.00507 -0.02497 -0.02549 -0.05046 3.94888 R8 3.99935 -0.00507 -0.02498 -0.02550 -0.05047 3.94887 A1 1.76343 -0.02391 -0.22932 0.00547 -0.22747 1.53596 A2 1.92907 0.00316 0.03961 -0.01492 0.01672 1.94579 A3 1.92919 0.00316 0.03963 -0.01497 0.01667 1.94586 A4 1.92904 0.00317 0.03963 -0.01490 0.01676 1.94580 A5 1.92924 0.00316 0.03963 -0.01497 0.01667 1.94591 A6 1.97305 0.00802 0.06016 0.04837 0.09991 2.07296 A7 1.76542 -0.02368 -0.22986 0.00563 -0.22781 1.53760 A8 1.92696 0.00296 0.03852 -0.01502 0.01511 1.94208 A9 1.92687 0.00296 0.03856 -0.01498 0.01518 1.94205 A10 1.92686 0.00296 0.03854 -0.01501 0.01514 1.94200 A11 1.92690 0.00296 0.03853 -0.01500 0.01514 1.94205 A12 1.97935 0.00847 0.06427 0.04848 0.10409 2.08344 A13 1.37717 0.02380 0.22959 -0.00555 0.22765 1.60482 A14 1.37716 0.02380 0.22959 -0.00555 0.22764 1.60480 D1 0.00018 0.00000 0.00001 0.00002 0.00002 0.00020 D2 -2.04242 0.00751 0.06278 0.02033 0.08187 -1.96055 D3 2.04305 -0.00752 -0.06281 -0.02040 -0.08197 1.96108 D4 -0.00018 0.00000 -0.00001 -0.00002 -0.00002 -0.00020 D5 2.04245 -0.00752 -0.06279 -0.02035 -0.08190 1.96055 D6 -2.04301 0.00752 0.06282 0.02041 0.08198 -1.96103 D7 -0.00018 0.00000 -0.00001 -0.00002 -0.00002 -0.00020 D8 -2.04045 0.00765 0.06459 0.02037 0.08339 -1.95706 D9 2.04011 -0.00765 -0.06458 -0.02039 -0.08340 1.95671 D10 0.00018 0.00000 0.00001 0.00002 0.00002 0.00020 D11 2.04053 -0.00765 -0.06458 -0.02039 -0.08339 1.95714 D12 -2.04008 0.00765 0.06457 0.02038 0.08337 -1.95671 Item Value Threshold Converged? Maximum Force 0.023911 0.000450 NO RMS Force 0.009882 0.000300 NO Maximum Displacement 0.248935 0.001800 NO RMS Displacement 0.125865 0.001200 NO Predicted change in Energy=-5.783807D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.497289 2.277204 -0.000551 2 13 0 0.766281 0.013875 0.000013 3 17 0 0.729277 2.238480 -0.000035 4 17 0 -1.458436 0.050720 -0.000056 5 17 0 1.511971 -0.731934 1.804005 6 17 0 1.512178 -0.731950 -1.803883 7 35 0 -2.312245 3.092140 -1.949945 8 35 0 -2.313275 3.093225 1.947979 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.201002 0.000000 3 Cl 2.226903 2.224913 0.000000 4 Cl 2.226824 2.225022 3.093927 0.000000 5 Cl 4.622443 2.089658 3.562377 3.562373 0.000000 6 Cl 4.622111 2.089655 3.562338 3.562430 3.607888 7 Br 2.264600 4.770260 3.712377 3.712317 6.583336 8 Br 2.264617 4.770811 3.712475 3.712470 5.411569 6 7 8 6 Cl 0.000000 7 Br 5.410287 0.000000 8 Br 6.583504 3.897925 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 13 0 -0.975864 -0.000039 -0.000032 2 13 0 2.225137 -0.000175 0.000036 3 17 0 0.625987 -0.000336 1.546955 4 17 0 0.625922 -0.000324 -1.546972 5 17 0 3.280026 -1.804027 -0.000075 6 17 0 3.279703 1.803861 0.000049 7 35 0 -2.128632 1.949202 -0.000016 8 35 0 -2.129608 -1.948722 0.000036 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5081764 0.2777587 0.2038436 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 843.7915701277 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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= 703 LenP2D= 4263. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.31D-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 0.000001 -0.000013 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=31230093. 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) = -2352.41186908 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0095 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4263. 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 13 -0.009168480 0.009175444 -0.000002974 2 13 0.010252303 -0.010266644 0.000002202 3 17 0.017825297 0.017466865 0.000003719 4 17 -0.017450206 -0.017835335 0.000002833 5 17 0.000228033 -0.000227393 0.002124010 6 17 0.000227808 -0.000228499 -0.002124551 7 35 -0.000958280 0.000959036 -0.004084408 8 35 -0.000956474 0.000956526 0.004079170 ------------------------------------------------------------------- Cartesian Forces: Max 0.017835335 RMS 0.008342731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014372706 RMS 0.005606023 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.02D-02 DEPred=-5.78D-03 R= 1.77D+00 TightC=F SS= 1.41D+00 RLast= 5.50D-01 DXNew= 1.4270D+00 1.6495D+00 Trust test= 1.77D+00 RLast= 5.50D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08882 0.08973 0.10119 0.11532 0.15512 Eigenvalues --- 0.16192 0.17088 0.17881 0.17881 0.17881 Eigenvalues --- 0.17881 0.17942 0.20151 0.20415 0.24583 Eigenvalues --- 2.53219 2.56138 2.84104 RFO step: Lambda=-4.48295282D-03 EMin= 8.88201653D-02 Quartic linear search produced a step of -0.22643. Iteration 1 RMS(Cart)= 0.03159186 RMS(Int)= 0.00079850 Iteration 2 RMS(Cart)= 0.00087456 RMS(Int)= 0.00065249 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00065249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.20824 0.01436 0.00686 0.07792 0.08478 4.29302 R2 4.20809 0.01437 0.00686 0.07791 0.08478 4.29286 R3 4.27947 0.00421 0.01497 0.01719 0.03216 4.31163 R4 4.27951 0.00420 0.01495 0.01716 0.03211 4.31161 R5 4.20448 0.01407 0.00688 0.07756 0.08444 4.28891 R6 4.20468 0.01405 0.00688 0.07756 0.08444 4.28913 R7 3.94888 0.00200 0.01143 -0.00688 0.00454 3.95342 R8 3.94887 0.00200 0.01143 -0.00688 0.00454 3.95342 A1 1.53596 0.00664 0.05151 -0.00777 0.04433 1.58029 A2 1.94579 -0.00193 -0.00379 -0.00748 -0.01015 1.93564 A3 1.94586 -0.00193 -0.00377 -0.00751 -0.01017 1.93569 A4 1.94580 -0.00192 -0.00379 -0.00746 -0.01014 1.93566 A5 1.94591 -0.00193 -0.00377 -0.00751 -0.01016 1.93574 A6 2.07296 0.00200 -0.02262 0.02695 0.00507 2.07803 A7 1.53760 0.00679 0.05158 -0.00765 0.04453 1.58214 A8 1.94208 -0.00182 -0.00342 -0.00751 -0.00978 1.93230 A9 1.94205 -0.00182 -0.00344 -0.00749 -0.00977 1.93228 A10 1.94200 -0.00182 -0.00343 -0.00750 -0.00977 1.93223 A11 1.94205 -0.00182 -0.00343 -0.00751 -0.00978 1.93227 A12 2.08344 0.00163 -0.02357 0.02686 0.00403 2.08746 A13 1.60482 -0.00672 -0.05154 0.00771 -0.04443 1.56039 A14 1.60480 -0.00671 -0.05154 0.00771 -0.04443 1.56037 D1 0.00020 0.00000 -0.00001 0.00000 0.00000 0.00020 D2 -1.96055 -0.00041 -0.01854 0.01219 -0.00591 -1.96646 D3 1.96108 0.00041 0.01856 -0.01225 0.00588 1.96696 D4 -0.00020 0.00000 0.00001 0.00000 0.00000 -0.00020 D5 1.96055 0.00041 0.01854 -0.01221 0.00590 1.96645 D6 -1.96103 -0.00041 -0.01856 0.01225 -0.00588 -1.96691 D7 -0.00020 0.00000 0.00001 0.00000 0.00000 -0.00020 D8 -1.95706 -0.00057 -0.01888 0.01213 -0.00628 -1.96334 D9 1.95671 0.00057 0.01888 -0.01213 0.00628 1.96299 D10 0.00020 0.00000 -0.00001 0.00000 0.00000 0.00020 D11 1.95714 0.00057 0.01888 -0.01214 0.00627 1.96341 D12 -1.95671 -0.00057 -0.01888 0.01212 -0.00629 -1.96300 Item Value Threshold Converged? Maximum Force 0.014373 0.000450 NO RMS Force 0.005606 0.000300 NO Maximum Displacement 0.091723 0.001800 NO RMS Displacement 0.031916 0.001200 NO Predicted change in Energy=-3.334410D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.493933 2.273841 -0.000555 2 13 0 0.765023 0.015133 0.000017 3 17 0 0.777808 2.284692 -0.000034 4 17 0 -1.504647 0.002182 -0.000058 5 17 0 1.509004 -0.728951 1.808208 6 17 0 1.509202 -0.728987 -1.808075 7 35 0 -2.311490 3.091402 -1.967525 8 35 0 -2.312505 3.092449 1.965546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.194471 0.000000 3 Cl 2.271766 2.269595 0.000000 4 Cl 2.271685 2.269707 3.227918 0.000000 5 Cl 4.615844 2.092062 3.589768 3.589773 0.000000 6 Cl 4.615509 2.092060 3.589737 3.589822 3.616283 7 Br 2.281617 4.774892 3.750408 3.750361 6.591467 8 Br 2.281608 4.775391 3.750468 3.750465 5.406642 6 7 8 6 Cl 0.000000 7 Br 5.405413 0.000000 8 Br 6.591588 3.933071 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 13 0 -0.971276 -0.000045 -0.000038 2 13 0 2.223195 -0.000159 0.000037 3 17 0 0.627464 -0.000329 1.613948 4 17 0 0.627403 -0.000320 -1.613971 5 17 0 3.275675 -1.808199 -0.000061 6 17 0 3.275322 1.808084 0.000038 7 35 0 -2.127762 1.966759 -0.000009 8 35 0 -2.128655 -1.966312 0.000032 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4948745 0.2759608 0.2031092 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 835.1018266287 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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= 703 LenP2D= 4244. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.31D-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 0.000000 0.000000 -0.000006 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=31230093. 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) = -2352.41571546 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4244. 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 13 -0.006364349 0.006369737 -0.000006307 2 13 0.005256051 -0.005267339 0.000001868 3 17 0.004204883 0.004092444 0.000001308 4 17 -0.004080229 -0.004211388 0.000000771 5 17 -0.000388510 0.000388993 0.001140504 6 17 -0.000388899 0.000388217 -0.001140711 7 35 0.000880086 -0.000879570 0.000141006 8 35 0.000880967 -0.000881094 -0.000138439 ------------------------------------------------------------------- Cartesian Forces: Max 0.006369737 RMS 0.002969347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004400095 RMS 0.001676521 Search for a local minimum. Step number 8 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -3.85D-03 DEPred=-3.33D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.99D-01 DXNew= 2.4000D+00 5.9828D-01 Trust test= 1.15D+00 RLast= 1.99D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08653 0.08882 0.09745 0.10119 0.13974 Eigenvalues --- 0.15912 0.17088 0.17244 0.18227 0.18227 Eigenvalues --- 0.18230 0.18230 0.19891 0.20271 0.24540 Eigenvalues --- 2.51952 2.59190 2.84104 RFO step: Lambda=-6.59686823D-04 EMin= 8.65334270D-02 Quartic linear search produced a step of 0.31070. Iteration 1 RMS(Cart)= 0.01398414 RMS(Int)= 0.00010583 Iteration 2 RMS(Cart)= 0.00010689 RMS(Int)= 0.00002206 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002206 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29302 0.00439 0.02634 0.02244 0.04878 4.34180 R2 4.29286 0.00440 0.02634 0.02244 0.04878 4.34164 R3 4.31163 -0.00075 0.00999 -0.02318 -0.01319 4.29845 R4 4.31161 -0.00075 0.00998 -0.02315 -0.01317 4.29844 R5 4.28891 0.00430 0.02623 0.02233 0.04857 4.33748 R6 4.28913 0.00429 0.02624 0.02233 0.04857 4.33769 R7 3.95342 0.00071 0.00141 -0.00041 0.00101 3.95443 R8 3.95342 0.00071 0.00141 -0.00041 0.00101 3.95443 A1 1.58029 -0.00041 0.01377 -0.01918 -0.00543 1.57486 A2 1.93564 -0.00059 -0.00315 -0.00342 -0.00662 1.92903 A3 1.93569 -0.00059 -0.00316 -0.00344 -0.00664 1.92905 A4 1.93566 -0.00059 -0.00315 -0.00341 -0.00660 1.92906 A5 1.93574 -0.00059 -0.00316 -0.00345 -0.00664 1.92910 A6 2.07803 0.00207 0.00158 0.02197 0.02351 2.10154 A7 1.58214 -0.00036 0.01384 -0.01918 -0.00536 1.57678 A8 1.93230 -0.00058 -0.00304 -0.00350 -0.00658 1.92572 A9 1.93228 -0.00057 -0.00304 -0.00349 -0.00656 1.92571 A10 1.93223 -0.00057 -0.00304 -0.00349 -0.00657 1.92566 A11 1.93227 -0.00058 -0.00304 -0.00350 -0.00658 1.92569 A12 2.08746 0.00198 0.00125 0.02205 0.02327 2.11073 A13 1.56039 0.00039 -0.01381 0.01918 0.00539 1.56578 A14 1.56037 0.00039 -0.01381 0.01918 0.00539 1.56577 D1 0.00020 0.00000 0.00000 0.00000 0.00000 0.00019 D2 -1.96646 0.00091 -0.00184 0.01230 0.01045 -1.95601 D3 1.96696 -0.00092 0.00183 -0.01234 -0.01051 1.95645 D4 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00019 D5 1.96645 -0.00091 0.00183 -0.01231 -0.01046 1.95599 D6 -1.96691 0.00091 -0.00183 0.01234 0.01050 -1.95641 D7 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00019 D8 -1.96334 0.00087 -0.00195 0.01231 0.01035 -1.95300 D9 1.96299 -0.00087 0.00195 -0.01232 -0.01035 1.95264 D10 0.00020 0.00000 0.00000 0.00000 0.00000 0.00019 D11 1.96341 -0.00087 0.00195 -0.01232 -0.01036 1.95305 D12 -1.96300 0.00087 -0.00195 0.01230 0.01034 -1.95266 Item Value Threshold Converged? Maximum Force 0.004400 0.000450 NO RMS Force 0.001677 0.000300 NO Maximum Displacement 0.032059 0.001800 NO RMS Displacement 0.013947 0.001200 NO Predicted change in Energy=-5.020892D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.510897 2.290799 -0.000583 2 13 0 0.779904 0.000254 0.000022 3 17 0 0.786678 2.295542 -0.000044 4 17 0 -1.515494 -0.006696 -0.000072 5 17 0 1.509140 -0.729064 1.820808 6 17 0 1.509344 -0.729152 -1.820644 7 35 0 -2.309614 3.089550 -1.974927 8 35 0 -2.310598 3.090527 1.972965 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.239501 0.000000 3 Cl 2.297580 2.295298 0.000000 4 Cl 2.297499 2.295408 3.255810 0.000000 5 Cl 4.643023 2.092594 3.603566 3.603586 0.000000 6 Cl 4.642692 2.092593 3.603555 3.603620 3.641452 7 Br 2.274639 4.794715 3.757345 3.757315 6.600931 8 Br 2.274638 4.795152 3.757377 3.757373 5.403963 6 7 8 6 Cl 0.000000 7 Br 5.402845 0.000000 8 Br 6.601013 3.947892 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 13 0 -0.995922 -0.000029 -0.000044 2 13 0 2.243579 -0.000133 0.000039 3 17 0 0.625405 -0.000306 1.627892 4 17 0 0.625353 -0.000301 -1.627918 5 17 0 3.275214 -1.820759 -0.000038 6 17 0 3.274858 1.820692 0.000018 7 35 0 -2.125808 1.974140 0.000001 8 35 0 -2.126583 -1.973752 0.000024 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4896176 0.2751813 0.2023101 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 830.6073135379 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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= 703 LenP2D= 4240. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.62D-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 0.000000 0.000000 -0.000007 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=31230093. 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) = -2352.41630360 A.U. after 9 cycles NFock= 9 Conv=0.79D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4240. 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 13 -0.000671913 0.000676562 -0.000001030 2 13 0.000644002 -0.000653506 0.000001606 3 17 0.000211434 -0.000157094 -0.000000239 4 17 0.000166678 -0.000216036 -0.000000498 5 17 -0.000270681 0.000270992 0.000259862 6 17 -0.000271011 0.000270627 -0.000260057 7 35 0.000095587 -0.000095437 -0.000829351 8 35 0.000095903 -0.000096109 0.000829706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000829706 RMS 0.000394563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001089254 RMS 0.000400138 Search for a local minimum. Step number 9 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 9 DE= -5.88D-04 DEPred=-5.02D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 2.4000D+00 3.3209D-01 Trust test= 1.17D+00 RLast= 1.11D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07195 0.08882 0.09587 0.10119 0.13385 Eigenvalues --- 0.16016 0.17088 0.17241 0.18155 0.18155 Eigenvalues --- 0.18159 0.18159 0.19988 0.20338 0.25041 Eigenvalues --- 2.53128 2.59454 2.84104 RFO step: Lambda=-4.13497281D-05 EMin= 7.19507623D-02 Quartic linear search produced a step of 0.12851. Iteration 1 RMS(Cart)= 0.00539005 RMS(Int)= 0.00001886 Iteration 2 RMS(Cart)= 0.00001509 RMS(Int)= 0.00000962 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000962 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34180 0.00032 0.00627 -0.00010 0.00617 4.34797 R2 4.34164 0.00033 0.00627 -0.00009 0.00618 4.34782 R3 4.29845 0.00065 -0.00169 0.00908 0.00739 4.30583 R4 4.29844 0.00065 -0.00169 0.00907 0.00738 4.30582 R5 4.33748 0.00000 0.00624 -0.00024 0.00600 4.34348 R6 4.33769 -0.00001 0.00624 -0.00025 0.00599 4.34369 R7 3.95443 0.00004 0.00013 -0.00042 -0.00029 3.95414 R8 3.95443 0.00004 0.00013 -0.00042 -0.00029 3.95414 A1 1.57486 -0.00032 -0.00070 -0.00370 -0.00440 1.57046 A2 1.92903 -0.00030 -0.00085 -0.00147 -0.00233 1.92669 A3 1.92905 -0.00030 -0.00085 -0.00148 -0.00234 1.92671 A4 1.92906 -0.00030 -0.00085 -0.00147 -0.00233 1.92673 A5 1.92910 -0.00030 -0.00085 -0.00148 -0.00235 1.92675 A6 2.10154 0.00109 0.00302 0.00663 0.00965 2.11119 A7 1.57678 -0.00017 -0.00069 -0.00363 -0.00433 1.57245 A8 1.92572 -0.00026 -0.00085 -0.00111 -0.00197 1.92375 A9 1.92571 -0.00025 -0.00084 -0.00111 -0.00197 1.92375 A10 1.92566 -0.00025 -0.00084 -0.00111 -0.00196 1.92370 A11 1.92569 -0.00026 -0.00085 -0.00111 -0.00197 1.92372 A12 2.11073 0.00088 0.00299 0.00546 0.00845 2.11919 A13 1.56578 0.00024 0.00069 0.00366 0.00437 1.57015 A14 1.56577 0.00024 0.00069 0.00366 0.00437 1.57013 D1 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D2 -1.95601 0.00049 0.00134 0.00331 0.00464 -1.95137 D3 1.95645 -0.00050 -0.00135 -0.00333 -0.00467 1.95179 D4 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D5 1.95599 -0.00049 -0.00134 -0.00331 -0.00464 1.95134 D6 -1.95641 0.00050 0.00135 0.00333 0.00466 -1.95174 D7 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D8 -1.95300 0.00038 0.00133 0.00283 0.00415 -1.94885 D9 1.95264 -0.00038 -0.00133 -0.00283 -0.00415 1.94849 D10 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D11 1.95305 -0.00038 -0.00133 -0.00283 -0.00415 1.94890 D12 -1.95266 0.00038 0.00133 0.00282 0.00414 -1.94852 Item Value Threshold Converged? Maximum Force 0.001089 0.000450 NO RMS Force 0.000400 0.000300 NO Maximum Displacement 0.016695 0.001800 NO RMS Displacement 0.005390 0.001200 NO Predicted change in Energy=-2.748344D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.514999 2.294901 -0.000593 2 13 0 0.784041 -0.003883 0.000026 3 17 0 0.785848 2.294588 -0.000050 4 17 0 -1.514538 -0.005867 -0.000080 5 17 0 1.507775 -0.727689 1.825027 6 17 0 1.507982 -0.727801 -1.824848 7 35 0 -2.308340 3.088285 -1.983756 8 35 0 -2.309308 3.089228 1.981799 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.251153 0.000000 3 Cl 2.300847 2.298471 0.000000 4 Cl 2.300767 2.298580 3.253285 0.000000 5 Cl 4.648237 2.092442 3.603643 3.603668 0.000000 6 Cl 4.647908 2.092441 3.603636 3.603691 3.649874 7 Br 2.278548 4.802053 3.760191 3.760168 6.605393 8 Br 2.278544 4.802455 3.760209 3.760202 5.400330 6 7 8 6 Cl 0.000000 7 Br 5.399266 0.000000 8 Br 6.605450 3.965555 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 13 0 -1.002119 -0.000025 -0.000044 2 13 0 2.249034 -0.000121 0.000039 3 17 0 0.625096 -0.000293 1.626630 4 17 0 0.625046 -0.000290 -1.626655 5 17 0 3.272893 -1.824958 -0.000028 6 17 0 3.272531 1.824917 0.000009 7 35 0 -2.124422 1.982956 0.000004 8 35 0 -2.125136 -1.982599 0.000020 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4866464 0.2753809 0.2018619 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 829.9301848954 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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= 703 LenP2D= 4236. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.71D-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 0.000000 0.000000 -0.000004 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31230093. 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) = -2352.41633137 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4236. 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 13 -0.000396764 0.000401335 -0.000000943 2 13 -0.000243636 0.000234451 0.000001324 3 17 -0.000009892 -0.000269413 -0.000000596 4 17 0.000278466 0.000005573 -0.000000768 5 17 -0.000139521 0.000139770 0.000076399 6 17 -0.000139733 0.000139513 -0.000076517 7 35 0.000325347 -0.000325309 0.000292331 8 35 0.000325733 -0.000325921 -0.000291230 ------------------------------------------------------------------- Cartesian Forces: Max 0.000401335 RMS 0.000229768 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000535234 RMS 0.000241801 Search for a local minimum. Step number 10 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -2.78D-05 DEPred=-2.75D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 2.63D-02 DXNew= 2.4000D+00 7.8858D-02 Trust test= 1.01D+00 RLast= 2.63D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05783 0.08882 0.10119 0.12110 0.13234 Eigenvalues --- 0.16071 0.17088 0.17194 0.18109 0.18109 Eigenvalues --- 0.18115 0.18115 0.20040 0.20337 0.24993 Eigenvalues --- 2.53380 2.59322 2.84104 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-4.37575117D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99278 0.00722 Iteration 1 RMS(Cart)= 0.00267651 RMS(Int)= 0.00000252 Iteration 2 RMS(Cart)= 0.00000283 RMS(Int)= 0.00000025 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34797 -0.00015 -0.00004 0.00032 0.00028 4.34825 R2 4.34782 -0.00014 -0.00004 0.00032 0.00028 4.34810 R3 4.30583 -0.00048 -0.00005 -0.00363 -0.00368 4.30215 R4 4.30582 -0.00048 -0.00005 -0.00362 -0.00368 4.30215 R5 4.34348 -0.00038 -0.00004 0.00020 0.00016 4.34364 R6 4.34369 -0.00038 -0.00004 0.00020 0.00015 4.34384 R7 3.95414 -0.00003 0.00000 -0.00017 -0.00016 3.95398 R8 3.95414 -0.00003 0.00000 -0.00017 -0.00016 3.95398 A1 1.57046 0.00019 0.00003 0.00003 0.00007 1.57053 A2 1.92669 -0.00021 0.00002 -0.00134 -0.00132 1.92537 A3 1.92671 -0.00021 0.00002 -0.00134 -0.00132 1.92538 A4 1.92673 -0.00021 0.00002 -0.00134 -0.00132 1.92541 A5 1.92675 -0.00021 0.00002 -0.00134 -0.00133 1.92543 A6 2.11119 0.00054 -0.00007 0.00406 0.00399 2.11518 A7 1.57245 0.00030 0.00003 0.00009 0.00012 1.57257 A8 1.92375 -0.00019 0.00001 -0.00107 -0.00105 1.92270 A9 1.92375 -0.00019 0.00001 -0.00107 -0.00105 1.92269 A10 1.92370 -0.00019 0.00001 -0.00106 -0.00105 1.92265 A11 1.92372 -0.00019 0.00001 -0.00107 -0.00105 1.92266 A12 2.11919 0.00040 -0.00006 0.00319 0.00313 2.12232 A13 1.57015 -0.00024 -0.00003 -0.00006 -0.00009 1.57005 A14 1.57013 -0.00024 -0.00003 -0.00006 -0.00009 1.57004 D1 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D2 -1.95137 0.00018 -0.00003 0.00162 0.00158 -1.94979 D3 1.95179 -0.00018 0.00003 -0.00164 -0.00160 1.95018 D4 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D5 1.95134 -0.00018 0.00003 -0.00162 -0.00159 1.94976 D6 -1.95174 0.00018 -0.00003 0.00163 0.00160 -1.95014 D7 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D8 -1.94885 0.00011 -0.00003 0.00127 0.00124 -1.94761 D9 1.94849 -0.00011 0.00003 -0.00127 -0.00124 1.94725 D10 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D11 1.94890 -0.00011 0.00003 -0.00127 -0.00124 1.94766 D12 -1.94852 0.00011 -0.00003 0.00126 0.00123 -1.94728 Item Value Threshold Converged? Maximum Force 0.000535 0.000450 NO RMS Force 0.000242 0.000300 YES Maximum Displacement 0.005892 0.001800 NO RMS Displacement 0.002676 0.001200 NO Predicted change in Energy=-5.230312D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.515365 2.295267 -0.000598 2 13 0 0.783681 -0.003523 0.000028 3 17 0 0.785628 2.295030 -0.000057 4 17 0 -1.514979 -0.005646 -0.000088 5 17 0 1.505361 -0.725270 1.826558 6 17 0 1.505570 -0.725396 -1.826369 7 35 0 -2.305238 3.085187 -1.984292 8 35 0 -2.306195 3.086110 1.982344 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.251161 0.000000 3 Cl 2.300993 2.298554 0.000000 4 Cl 2.300914 2.298661 3.253599 0.000000 5 Cl 4.646174 2.092356 3.602325 3.602353 0.000000 6 Cl 4.645847 2.092355 3.602320 3.602369 3.652927 7 Br 2.276601 4.797819 3.756992 3.756971 6.600213 8 Br 2.276599 4.798202 3.757005 3.756995 5.392480 6 7 8 6 Cl 0.000000 7 Br 5.391450 0.000000 8 Br 6.600259 3.966636 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 13 0 -1.003627 -0.000023 -0.000043 2 13 0 2.247534 -0.000115 0.000039 3 17 0 0.623638 -0.000283 1.626787 4 17 0 0.623588 -0.000281 -1.626812 5 17 0 3.268491 -1.826478 -0.000023 6 17 0 3.268128 1.826449 0.000003 7 35 0 -2.121034 1.983488 0.000006 8 35 0 -2.121713 -1.983148 0.000017 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4862888 0.2760548 0.2021678 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 830.1275769900 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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= 703 LenP2D= 4236. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.70D-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 0.000000 0.000000 -0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31230093. 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) = -2352.41633846 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4236. 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 13 0.000023168 -0.000018671 -0.000000178 2 13 -0.000380072 0.000371038 0.000001116 3 17 0.000027400 -0.000279899 -0.000000639 4 17 0.000288740 -0.000031665 -0.000000762 5 17 -0.000066880 0.000067088 0.000046451 6 17 -0.000066983 0.000066856 -0.000046503 7 35 0.000087195 -0.000087173 -0.000089717 8 35 0.000087434 -0.000087575 0.000090231 ------------------------------------------------------------------- Cartesian Forces: Max 0.000380072 RMS 0.000146549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000382423 RMS 0.000155942 Search for a local minimum. Step number 11 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -7.09D-06 DEPred=-5.23D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 8.99D-03 DXNew= 2.4000D+00 2.6961D-02 Trust test= 1.35D+00 RLast= 8.99D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05759 0.08882 0.10119 0.11371 0.13781 Eigenvalues --- 0.16081 0.16195 0.17088 0.17610 0.18105 Eigenvalues --- 0.18105 0.18112 0.18112 0.20048 0.20520 Eigenvalues --- 2.52929 2.59328 2.84103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-2.23771963D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.55057 -0.51439 -0.03618 Iteration 1 RMS(Cart)= 0.00354344 RMS(Int)= 0.00000259 Iteration 2 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000039 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000039 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34825 -0.00010 0.00037 -0.00179 -0.00141 4.34683 R2 4.34810 -0.00010 0.00038 -0.00179 -0.00141 4.34669 R3 4.30215 0.00002 -0.00176 0.00138 -0.00037 4.30178 R4 4.30215 0.00002 -0.00176 0.00138 -0.00037 4.30178 R5 4.34364 -0.00037 0.00030 -0.00194 -0.00163 4.34200 R6 4.34384 -0.00038 0.00030 -0.00194 -0.00164 4.34220 R7 3.95398 -0.00001 -0.00010 0.00019 0.00009 3.95407 R8 3.95398 -0.00001 -0.00010 0.00019 0.00009 3.95407 A1 1.57053 0.00016 -0.00012 0.00124 0.00112 1.57164 A2 1.92537 -0.00013 -0.00081 -0.00078 -0.00159 1.92378 A3 1.92538 -0.00013 -0.00081 -0.00078 -0.00160 1.92379 A4 1.92541 -0.00013 -0.00081 -0.00078 -0.00159 1.92382 A5 1.92543 -0.00013 -0.00082 -0.00079 -0.00160 1.92383 A6 2.11518 0.00032 0.00255 0.00168 0.00423 2.11941 A7 1.57257 0.00029 -0.00009 0.00131 0.00122 1.57379 A8 1.92270 -0.00012 -0.00065 -0.00053 -0.00118 1.92152 A9 1.92269 -0.00012 -0.00065 -0.00053 -0.00118 1.92152 A10 1.92265 -0.00012 -0.00065 -0.00052 -0.00117 1.92148 A11 1.92266 -0.00012 -0.00065 -0.00053 -0.00118 1.92148 A12 2.12232 0.00021 0.00203 0.00086 0.00290 2.12522 A13 1.57005 -0.00022 0.00011 -0.00128 -0.00117 1.56888 A14 1.57004 -0.00022 0.00011 -0.00128 -0.00117 1.56887 D1 0.00019 0.00000 0.00000 -0.00001 -0.00001 0.00018 D2 -1.94979 0.00010 0.00104 0.00046 0.00149 -1.94829 D3 1.95018 -0.00010 -0.00105 -0.00047 -0.00152 1.94866 D4 -0.00019 0.00000 0.00000 0.00001 0.00001 -0.00018 D5 1.94976 -0.00010 -0.00104 -0.00046 -0.00150 1.94826 D6 -1.95014 0.00010 0.00105 0.00047 0.00152 -1.94862 D7 -0.00019 0.00000 0.00000 0.00001 0.00001 -0.00018 D8 -1.94761 0.00003 0.00083 0.00012 0.00096 -1.94665 D9 1.94725 -0.00003 -0.00083 -0.00012 -0.00095 1.94630 D10 0.00019 0.00000 0.00000 -0.00001 -0.00001 0.00018 D11 1.94766 -0.00003 -0.00083 -0.00013 -0.00096 1.94669 D12 -1.94728 0.00003 0.00083 0.00012 0.00095 -1.94634 Item Value Threshold Converged? Maximum Force 0.000382 0.000450 YES RMS Force 0.000156 0.000300 YES Maximum Displacement 0.007213 0.001800 NO RMS Displacement 0.003544 0.001200 NO Predicted change in Energy=-3.349190D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.514598 2.294503 -0.000605 2 13 0 0.782293 -0.002136 0.000030 3 17 0 0.785647 2.295550 -0.000068 4 17 0 -1.515497 -0.005665 -0.000100 5 17 0 1.502116 -0.722018 1.828082 6 17 0 1.502331 -0.722165 -1.827878 7 35 0 -2.301445 3.081400 -1.986474 8 35 0 -2.302386 3.082293 1.984537 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.248116 0.000000 3 Cl 2.300245 2.297689 0.000000 4 Cl 2.300168 2.297792 3.254360 0.000000 5 Cl 4.641558 2.092402 3.600164 3.600194 0.000000 6 Cl 4.641236 2.092402 3.600158 3.600199 3.655960 7 Br 2.276403 4.792059 3.754132 3.754113 6.594232 8 Br 2.276403 4.792412 3.754140 3.754126 5.382518 6 7 8 6 Cl 0.000000 7 Br 5.381539 0.000000 8 Br 6.594261 3.971011 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 13 0 -1.003745 -0.000020 -0.000042 2 13 0 2.244371 -0.000107 0.000038 3 17 0 0.622082 -0.000267 1.627169 4 17 0 0.622034 -0.000266 -1.627191 5 17 0 3.262704 -1.827987 -0.000016 6 17 0 3.262344 1.827974 -0.000004 7 35 0 -2.116885 1.985661 0.000008 8 35 0 -2.117512 -1.985349 0.000013 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4854273 0.2769401 0.2025065 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 830.4608228539 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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= 703 LenP2D= 4238. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.68D-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 0.000000 0.000000 -0.000003 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31230093. 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) = -2352.41634258 A.U. after 7 cycles NFock= 7 Conv=0.88D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4238. 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 13 -0.000000596 0.000005024 0.000000341 2 13 -0.000289598 0.000280808 0.000000803 3 17 0.000112360 -0.000194850 -0.000000644 4 17 0.000203413 -0.000116611 -0.000000704 5 17 -0.000005538 0.000005681 -0.000007699 6 17 -0.000005486 0.000005471 0.000007755 7 35 -0.000007393 0.000007391 -0.000074233 8 35 -0.000007162 0.000007085 0.000074381 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289598 RMS 0.000107976 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000233379 RMS 0.000072108 Search for a local minimum. Step number 12 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 DE= -4.12D-06 DEPred=-3.35D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 8.36D-03 DXNew= 2.4000D+00 2.5073D-02 Trust test= 1.23D+00 RLast= 8.36D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05968 0.08808 0.08882 0.10119 0.13779 Eigenvalues --- 0.14508 0.16083 0.17088 0.17411 0.18108 Eigenvalues --- 0.18108 0.18119 0.18119 0.20051 0.20568 Eigenvalues --- 2.52360 2.59365 2.84103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-3.46290920D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.56263 -0.87043 0.25806 0.04974 Iteration 1 RMS(Cart)= 0.00118390 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34683 0.00005 -0.00119 0.00011 -0.00108 4.34576 R2 4.34669 0.00005 -0.00119 0.00011 -0.00107 4.34561 R3 4.30178 0.00007 0.00055 0.00000 0.00056 4.30233 R4 4.30178 0.00007 0.00056 0.00000 0.00056 4.30233 R5 4.34200 -0.00022 -0.00127 0.00000 -0.00126 4.34074 R6 4.34220 -0.00023 -0.00127 0.00000 -0.00127 4.34093 R7 3.95407 -0.00001 0.00011 -0.00010 0.00001 3.95408 R8 3.95407 -0.00001 0.00011 -0.00010 0.00001 3.95408 A1 1.57164 0.00003 0.00083 0.00002 0.00085 1.57249 A2 1.92378 -0.00002 -0.00037 -0.00003 -0.00040 1.92338 A3 1.92379 -0.00002 -0.00037 -0.00003 -0.00040 1.92339 A4 1.92382 -0.00002 -0.00037 -0.00003 -0.00040 1.92342 A5 1.92383 -0.00002 -0.00038 -0.00003 -0.00040 1.92342 A6 2.11941 0.00006 0.00067 0.00007 0.00074 2.12015 A7 1.57379 0.00016 0.00087 0.00007 0.00094 1.57473 A8 1.92152 -0.00003 -0.00024 0.00001 -0.00023 1.92129 A9 1.92152 -0.00003 -0.00024 0.00001 -0.00023 1.92129 A10 1.92148 -0.00003 -0.00024 0.00001 -0.00023 1.92125 A11 1.92148 -0.00003 -0.00024 0.00001 -0.00023 1.92125 A12 2.12522 0.00001 0.00024 -0.00007 0.00017 2.12539 A13 1.56888 -0.00009 -0.00085 -0.00005 -0.00090 1.56798 A14 1.56887 -0.00009 -0.00085 -0.00005 -0.00090 1.56797 D1 0.00018 0.00000 0.00000 0.00000 -0.00001 0.00017 D2 -1.94829 0.00002 0.00012 0.00002 0.00014 -1.94815 D3 1.94866 -0.00002 -0.00013 -0.00003 -0.00016 1.94850 D4 -0.00018 0.00000 0.00000 0.00000 0.00001 -0.00017 D5 1.94826 -0.00002 -0.00012 -0.00002 -0.00014 1.94812 D6 -1.94862 0.00002 0.00013 0.00003 0.00016 -1.94847 D7 -0.00018 0.00000 0.00000 0.00000 0.00001 -0.00017 D8 -1.94665 -0.00002 -0.00005 -0.00004 -0.00009 -1.94674 D9 1.94630 0.00002 0.00005 0.00004 0.00010 1.94640 D10 0.00018 0.00000 0.00000 0.00000 -0.00001 0.00017 D11 1.94669 0.00002 0.00005 0.00004 0.00008 1.94678 D12 -1.94634 -0.00002 -0.00005 -0.00004 -0.00010 -1.94643 Item Value Threshold Converged? Maximum Force 0.000233 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.002196 0.001800 NO RMS Displacement 0.001184 0.001200 YES Predicted change in Energy=-4.824774D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.513862 2.293768 -0.000607 2 13 0 0.781378 -0.001223 0.000031 3 17 0 0.785813 2.295794 -0.000076 4 17 0 -1.515740 -0.005831 -0.000109 5 17 0 1.501088 -0.720986 1.828182 6 17 0 1.501311 -0.721148 -1.827968 7 35 0 -2.300299 3.080256 -1.987137 8 35 0 -2.301227 3.081131 1.985209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245784 0.000000 3 Cl 2.299676 2.297022 0.000000 4 Cl 2.299600 2.297122 3.254938 0.000000 5 Cl 4.639304 2.092409 3.599321 3.599353 0.000000 6 Cl 4.638991 2.092409 3.599315 3.599352 3.656149 7 Br 2.276697 4.789686 3.753382 3.753365 6.592166 8 Br 2.276696 4.790020 3.753388 3.753373 5.379438 6 7 8 6 Cl 0.000000 7 Br 5.378499 0.000000 8 Br 6.592187 3.972346 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 13 0 -1.003070 -0.000019 -0.000040 2 13 0 2.242714 -0.000102 0.000037 3 17 0 0.621663 -0.000255 1.627459 4 17 0 0.621616 -0.000255 -1.627479 5 17 0 3.260889 -1.828078 -0.000013 6 17 0 3.260534 1.828072 -0.000007 7 35 0 -2.115636 1.986321 0.000009 8 35 0 -2.116230 -1.986025 0.000012 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4851902 0.2772253 0.2026283 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 830.6238258840 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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= 703 LenP2D= 4238. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.66D-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 0.000000 0.000000 -0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31230093. 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) = -2352.41634311 A.U. after 6 cycles NFock= 6 Conv=0.89D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4238. 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 13 -0.000150775 0.000155177 0.000000253 2 13 -0.000160048 0.000151507 0.000000642 3 17 0.000146986 -0.000142511 -0.000000612 4 17 0.000150856 -0.000151241 -0.000000646 5 17 0.000005300 -0.000005198 -0.000002057 6 17 0.000005421 -0.000005405 0.000002167 7 35 0.000001041 -0.000001055 -0.000000731 8 35 0.000001219 -0.000001273 0.000000983 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160048 RMS 0.000087335 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000134879 RMS 0.000047863 Search for a local minimum. Step number 13 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 DE= -5.36D-07 DEPred=-4.82D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 3.30D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05876 0.08539 0.08882 0.10122 0.13570 Eigenvalues --- 0.14272 0.16079 0.17088 0.17408 0.18114 Eigenvalues --- 0.18114 0.18126 0.18126 0.20046 0.20693 Eigenvalues --- 2.45659 2.59393 2.84101 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-5.08752386D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.23966 -0.35246 0.17614 -0.05377 -0.00957 Iteration 1 RMS(Cart)= 0.00005902 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34576 0.00013 -0.00002 0.00005 0.00003 4.34579 R2 4.34561 0.00013 -0.00002 0.00005 0.00003 4.34564 R3 4.30233 0.00000 0.00001 -0.00001 0.00000 4.30234 R4 4.30233 0.00000 0.00001 -0.00001 0.00000 4.30234 R5 4.34074 -0.00012 -0.00005 -0.00005 -0.00010 4.34064 R6 4.34093 -0.00013 -0.00005 -0.00006 -0.00011 4.34082 R7 3.95408 0.00000 -0.00002 0.00003 0.00001 3.95409 R8 3.95408 0.00000 -0.00002 0.00003 0.00001 3.95409 A1 1.57249 -0.00006 0.00004 -0.00003 0.00001 1.57250 A2 1.92338 0.00001 -0.00002 -0.00001 -0.00003 1.92335 A3 1.92339 0.00001 -0.00002 -0.00001 -0.00003 1.92336 A4 1.92342 0.00001 -0.00002 -0.00001 -0.00003 1.92339 A5 1.92342 0.00001 -0.00002 -0.00001 -0.00003 1.92339 A6 2.12015 0.00000 0.00005 0.00004 0.00009 2.12024 A7 1.57473 0.00006 0.00005 0.00002 0.00007 1.57480 A8 1.92129 -0.00001 -0.00001 0.00001 0.00001 1.92130 A9 1.92129 -0.00001 -0.00001 0.00001 0.00001 1.92129 A10 1.92125 -0.00001 -0.00001 0.00001 0.00001 1.92126 A11 1.92125 -0.00001 -0.00001 0.00001 0.00001 1.92126 A12 2.12539 -0.00001 -0.00001 -0.00005 -0.00006 2.12533 A13 1.56798 0.00000 -0.00005 0.00001 -0.00004 1.56794 A14 1.56797 0.00000 -0.00005 0.00001 -0.00004 1.56793 D1 0.00017 0.00000 0.00000 0.00000 -0.00001 0.00016 D2 -1.94815 0.00001 0.00001 0.00002 0.00003 -1.94812 D3 1.94850 -0.00001 -0.00001 -0.00003 -0.00004 1.94846 D4 -0.00017 0.00000 0.00000 0.00000 0.00001 -0.00016 D5 1.94812 -0.00001 -0.00001 -0.00002 -0.00003 1.94809 D6 -1.94847 0.00001 0.00001 0.00003 0.00004 -1.94843 D7 -0.00017 0.00000 0.00000 0.00000 0.00001 -0.00016 D8 -1.94674 -0.00002 -0.00001 -0.00002 -0.00003 -1.94677 D9 1.94640 0.00002 0.00001 0.00003 0.00004 1.94644 D10 0.00017 0.00000 0.00000 0.00000 -0.00001 0.00016 D11 1.94678 0.00002 0.00001 0.00002 0.00003 1.94681 D12 -1.94643 -0.00002 -0.00001 -0.00003 -0.00004 -1.94647 Item Value Threshold Converged? Maximum Force 0.000135 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.000129 0.001800 YES RMS Displacement 0.000059 0.001200 YES Predicted change in Energy=-1.722294D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2997 -DE/DX = 0.0001 ! ! R2 R(1,4) 2.2996 -DE/DX = 0.0001 ! ! R3 R(1,7) 2.2767 -DE/DX = 0.0 ! ! R4 R(1,8) 2.2767 -DE/DX = 0.0 ! ! R5 R(2,3) 2.297 -DE/DX = -0.0001 ! ! R6 R(2,4) 2.2971 -DE/DX = -0.0001 ! ! R7 R(2,5) 2.0924 -DE/DX = 0.0 ! ! R8 R(2,6) 2.0924 -DE/DX = 0.0 ! ! A1 A(3,1,4) 90.0972 -DE/DX = -0.0001 ! ! A2 A(3,1,7) 110.2017 -DE/DX = 0.0 ! ! A3 A(3,1,8) 110.202 -DE/DX = 0.0 ! ! A4 A(4,1,7) 110.2036 -DE/DX = 0.0 ! ! A5 A(4,1,8) 110.204 -DE/DX = 0.0 ! ! A6 A(7,1,8) 121.4757 -DE/DX = 0.0 ! ! A7 A(3,2,4) 90.2255 -DE/DX = 0.0001 ! ! A8 A(3,2,5) 110.082 -DE/DX = 0.0 ! ! A9 A(3,2,6) 110.0817 -DE/DX = 0.0 ! ! A10 A(4,2,5) 110.0796 -DE/DX = 0.0 ! ! A11 A(4,2,6) 110.0796 -DE/DX = 0.0 ! ! A12 A(5,2,6) 121.7759 -DE/DX = 0.0 ! ! A13 A(1,3,2) 89.8389 -DE/DX = 0.0 ! ! A14 A(1,4,2) 89.8383 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) 0.0097 -DE/DX = 0.0 ! ! D2 D(7,1,3,2) -111.6209 -DE/DX = 0.0 ! ! D3 D(8,1,3,2) 111.6408 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) -0.0097 -DE/DX = 0.0 ! ! D5 D(7,1,4,2) 111.6191 -DE/DX = 0.0 ! ! D6 D(8,1,4,2) -111.6388 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) -0.0097 -DE/DX = 0.0 ! ! D8 D(5,2,3,1) -111.5399 -DE/DX = 0.0 ! ! D9 D(6,2,3,1) 111.5204 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) 0.0097 -DE/DX = 0.0 ! ! D11 D(5,2,4,1) 111.5421 -DE/DX = 0.0 ! ! D12 D(6,2,4,1) -111.5224 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.513862 2.293768 -0.000607 2 13 0 0.781378 -0.001223 0.000031 3 17 0 0.785813 2.295794 -0.000076 4 17 0 -1.515740 -0.005831 -0.000109 5 17 0 1.501088 -0.720986 1.828182 6 17 0 1.501311 -0.721148 -1.827968 7 35 0 -2.300299 3.080256 -1.987137 8 35 0 -2.301227 3.081131 1.985209 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245784 0.000000 3 Cl 2.299676 2.297022 0.000000 4 Cl 2.299600 2.297122 3.254938 0.000000 5 Cl 4.639304 2.092409 3.599321 3.599353 0.000000 6 Cl 4.638991 2.092409 3.599315 3.599352 3.656149 7 Br 2.276697 4.789686 3.753382 3.753365 6.592166 8 Br 2.276696 4.790020 3.753388 3.753373 5.379438 6 7 8 6 Cl 0.000000 7 Br 5.378499 0.000000 8 Br 6.592187 3.972346 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 13 0 -1.003070 -0.000019 -0.000040 2 13 0 2.242714 -0.000102 0.000037 3 17 0 0.621663 -0.000255 1.627459 4 17 0 0.621616 -0.000255 -1.627479 5 17 0 3.260889 -1.828078 -0.000013 6 17 0 3.260534 1.828072 -0.000007 7 35 0 -2.115636 1.986321 0.000009 8 35 0 -2.116230 -1.986025 0.000012 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4851902 0.2772253 0.2026283 ********************************************************************** 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 -- -101.59174-101.59172-101.53694-101.53694 -56.16351 Alpha occ. eigenvalues -- -56.16327 -9.52747 -9.52742 -9.47070 -9.47070 Alpha occ. eigenvalues -- -7.28545 -7.28543 -7.28457 -7.28456 -7.28114 Alpha occ. eigenvalues -- -7.28111 -7.23033 -7.23031 -7.22568 -7.22565 Alpha occ. eigenvalues -- -7.22546 -7.22544 -4.25244 -4.25002 -2.80619 Alpha occ. eigenvalues -- -2.80546 -2.80426 -2.80408 -2.80332 -2.80140 Alpha occ. eigenvalues -- -0.91057 -0.88768 -0.84044 -0.83120 -0.78514 Alpha occ. eigenvalues -- -0.77546 -0.51169 -0.50780 -0.46385 -0.43366 Alpha occ. eigenvalues -- -0.43037 -0.41228 -0.40205 -0.40134 -0.39705 Alpha occ. eigenvalues -- -0.36810 -0.35854 -0.35698 -0.34666 -0.34009 Alpha occ. eigenvalues -- -0.33060 -0.32863 -0.31886 -0.31293 Alpha virt. eigenvalues -- -0.06622 -0.04477 -0.03243 0.01258 0.02136 Alpha virt. eigenvalues -- 0.02842 0.02953 0.05099 0.08382 0.11548 Alpha virt. eigenvalues -- 0.13459 0.14632 0.14967 0.17035 0.18290 Alpha virt. eigenvalues -- 0.19599 0.27893 0.32440 0.32598 0.33279 Alpha virt. eigenvalues -- 0.34208 0.36341 0.36672 0.37532 0.37807 Alpha virt. eigenvalues -- 0.41414 0.43049 0.43270 0.47039 0.48973 Alpha virt. eigenvalues -- 0.51592 0.51786 0.52022 0.53834 0.54735 Alpha virt. eigenvalues -- 0.54959 0.55369 0.55523 0.57975 0.60419 Alpha virt. eigenvalues -- 0.62345 0.62488 0.63270 0.64090 0.65908 Alpha virt. eigenvalues -- 0.66316 0.69513 0.75090 0.79510 0.80654 Alpha virt. eigenvalues -- 0.81889 0.82510 0.84967 0.85093 0.85139 Alpha virt. eigenvalues -- 0.85255 0.85667 0.89870 0.92644 0.96384 Alpha virt. eigenvalues -- 0.98004 1.01087 1.05215 1.06987 1.09204 Alpha virt. eigenvalues -- 1.14460 1.24625 1.27705 19.30710 19.39591 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.316544 -0.045282 0.193967 0.193998 -0.003764 -0.003765 2 Al -0.045282 11.268956 0.204066 0.204028 0.423923 0.423921 3 Cl 0.193967 0.204066 16.884217 -0.050032 -0.018306 -0.018307 4 Cl 0.193998 0.204028 -0.050032 16.884233 -0.018305 -0.018305 5 Cl -0.003764 0.423923 -0.018306 -0.018305 16.817082 -0.017239 6 Cl -0.003765 0.423921 -0.018307 -0.018305 -0.017239 16.817084 7 Br 0.443825 -0.002414 -0.018291 -0.018292 -0.000002 -0.000004 8 Br 0.443833 -0.002418 -0.018291 -0.018292 -0.000004 -0.000002 7 8 1 Al 0.443825 0.443833 2 Al -0.002414 -0.002418 3 Cl -0.018291 -0.018291 4 Cl -0.018292 -0.018292 5 Cl -0.000002 -0.000004 6 Cl -0.000004 -0.000002 7 Br 6.763413 -0.017708 8 Br -0.017708 6.763404 Mulliken charges: 1 1 Al 0.460645 2 Al 0.525220 3 Cl -0.159021 4 Cl -0.159033 5 Cl -0.183383 6 Cl -0.183383 7 Br -0.150524 8 Br -0.150521 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.460645 2 Al 0.525220 3 Cl -0.159021 4 Cl -0.159033 5 Cl -0.183383 6 Cl -0.183383 7 Br -0.150524 8 Br -0.150521 Electronic spatial extent (au): = 3014.9003 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2135 Y= -0.0004 Z= 0.0001 Tot= 0.2135 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.5830 YY= -114.6689 ZZ= -102.9071 XY= -0.0002 XZ= 0.0004 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1966 YY= -3.2825 ZZ= 8.4792 XY= -0.0002 XZ= 0.0004 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -159.4318 YYY= 0.0100 ZZZ= 0.0010 XYY= -52.5609 XXY= 0.0060 XXZ= 0.0008 XZZ= -45.4140 YZZ= 0.0028 YYZ= 0.0003 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3214.8753 YYYY= -1366.1997 ZZZZ= -521.4812 XXXY= 0.0263 XXXZ= 0.0009 YYYX= 0.0220 YYYZ= -0.0002 ZZZX= -0.0013 ZZZY= -0.0002 XXYY= -778.3945 XXZZ= -587.9381 YYZZ= -323.0213 XXYZ= -0.0001 YYXZ= -0.0015 ZZXY= 0.0056 N-N= 8.306238258840D+02 E-N=-7.244686729123D+03 KE= 2.329924130273D+03 1\1\GINC-CX1-29-15-4\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\04-Mar-2015 \0\\# opt b3lyp/gen geom=connectivity gfinput integral=grid=ultrafine pseudo=read\\LL_isomer_3_OPT\\0,1\Al,-1.513862208,2.2937683559,-0.0006 068938\Al,0.7813779923,-0.0012233037,0.0000314797\Cl,0.7858127239,2.29 57943186,-0.0000761355\Cl,-1.5157395168,-0.0058308366,-0.0001091095\Cl ,1.50108782,-0.7209864818,1.828181884\Cl,1.501310723,-0.7211484173,-1. 8279675272\Br,-2.3002991251,3.080256146,-1.9871374172\Br,-2.3012266093 ,3.081131069,1.9852087095\\Version=ES64L-G09RevD.01\State=1-A\HF=-2352 .4163431\RMSD=8.862e-09\RMSF=8.734e-05\Dipole=0.059405,-0.0593712,0.00 01716\Quadrupole=1.2202714,1.2202222,-2.4404936,5.0838281,-0.0000261,0 .0001565\PG=C01 [X(Al2Br2Cl4)]\\@ A SCIENTIST IS SOMEONE WHOSE CURIOSITY SURVIVES EDUCATION'S ASSAULTS ON IT. - SIR HERMANN BONDI Job cpu time: 0 days 0 hours 10 minutes 40.2 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Wed Mar 4 23:26:16 2015.