Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/102236/Gau-30241.inp" -scrdir="/home/scan-user-1/run/102236/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 30242. 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 17-Nov-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8293837.cx1b/rwf ---------------------------------------------------------------------- # opt=tight b3lyp/gen geom=connectivity integral=grid=ultrafine pseudo =read gfinput ---------------------------------------------------------------------- 1/7=10,14=-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; 1/7=10,14=-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; 1/7=10,14=-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; ----------------------------- HLL Al2Cl4Br2 isomer 2 opt pp ----------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -3.81703 -1.08833 0. Al -4.88976 -0.41322 1.40711 Cl -3.07039 -3.20023 0. Cl -3.07036 -0.03239 -1.82895 Cl -4.88703 -1.08831 0. Cl -5.6258 1.52565 2.25365 Br -3.46036 -0.58393 0.87365 Br -5.50435 -2.20386 2.86588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.24 estimate D2E/DX2 ! ! R2 R(1,4) 2.24 estimate D2E/DX2 ! ! R3 R(1,5) 1.07 estimate D2E/DX2 ! ! R4 R(1,7) 1.07 estimate D2E/DX2 ! ! R5 R(2,5) 1.5607 estimate D2E/DX2 ! ! R6 R(2,6) 2.24 estimate D2E/DX2 ! ! R7 R(2,7) 1.5352 estimate D2E/DX2 ! ! R8 R(2,8) 2.39 estimate D2E/DX2 ! ! A1 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A2 A(3,1,5) 109.4712 estimate D2E/DX2 ! ! A3 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(4,1,5) 109.4712 estimate D2E/DX2 ! ! A5 A(4,1,7) 109.4713 estimate D2E/DX2 ! ! A6 A(5,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(5,2,6) 135.7021 estimate D2E/DX2 ! ! A8 A(5,2,7) 68.7147 estimate D2E/DX2 ! ! A9 A(5,2,8) 103.1011 estimate D2E/DX2 ! ! A10 A(6,2,7) 122.2425 estimate D2E/DX2 ! ! A11 A(6,2,8) 109.4712 estimate D2E/DX2 ! ! A12 A(7,2,8) 111.6052 estimate D2E/DX2 ! ! A13 A(1,5,2) 90.1003 estimate D2E/DX2 ! ! A14 A(1,7,2) 91.4767 estimate D2E/DX2 ! ! D1 D(3,1,5,2) 115.6304 estimate D2E/DX2 ! ! D2 D(4,1,5,2) -124.3697 estimate D2E/DX2 ! ! D3 D(7,1,5,2) -4.3696 estimate D2E/DX2 ! ! D4 D(3,1,7,2) -115.5563 estimate D2E/DX2 ! ! D5 D(4,1,7,2) 124.4437 estimate D2E/DX2 ! ! D6 D(5,1,7,2) 4.4437 estimate D2E/DX2 ! ! D7 D(6,2,5,1) 117.9511 estimate D2E/DX2 ! ! D8 D(7,2,5,1) 3.08 estimate D2E/DX2 ! ! D9 D(8,2,5,1) -105.2843 estimate D2E/DX2 ! ! D10 D(5,2,7,1) -3.0811 estimate D2E/DX2 ! ! D11 D(6,2,7,1) -134.5653 estimate D2E/DX2 ! ! D12 D(8,2,7,1) 93.082 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 -3.817035 -1.088328 0.000000 2 13 0 -4.889757 -0.413224 1.407109 3 17 0 -3.070394 -3.200229 0.000000 4 17 0 -3.070355 -0.032392 -1.828953 5 17 0 -4.887035 -1.088315 0.000000 6 17 0 -5.625796 1.525647 2.253647 7 35 0 -3.460362 -0.583930 0.873652 8 35 0 -5.504353 -2.203855 2.865880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 1.893794 0.000000 3 Cl 2.240000 3.613508 0.000000 4 Cl 2.240000 3.731937 3.657904 0.000000 5 Cl 1.070000 1.560676 2.785744 2.785743 0.000000 6 Cl 3.896589 2.240000 5.826054 5.062152 3.529517 7 Br 1.070000 1.535216 2.785743 2.785744 1.747303 8 Br 3.507807 2.390000 3.889754 5.716735 3.136683 6 7 8 6 Cl 0.000000 7 Br 3.323222 0.000000 8 Br 3.781371 3.281925 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 -1.071430 -0.136540 0.112918 2 13 0 0.646764 0.659837 0.119854 3 17 0 -1.344028 -2.341981 -0.168716 4 17 0 -3.074699 0.841432 0.332205 5 17 0 -0.489415 0.041395 0.992973 6 17 0 1.632866 2.664527 -0.042685 7 35 0 -0.566313 0.271861 -0.737356 8 35 0 2.314894 -1.051696 0.109920 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7735248 0.4722707 0.3248679 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 1015.4731389403 Hartrees. Warning! Br atom 7 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= 707 LenP2D= 4440. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.54D-04 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) = -2346.42961498 A.U. after 14 cycles NFock= 14 Conv=0.58D-08 -V/T= 2.0005 ********************************************************************** 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 -- -101.70903-101.54238-101.52224-101.52130 -56.54586 Alpha occ. eigenvalues -- -56.20335 -9.77418 -9.47367 -9.45524 -9.45410 Alpha occ. eigenvalues -- -7.54690 -7.49895 -7.49185 -7.23381 -7.22869 Alpha occ. eigenvalues -- -7.22843 -7.21452 -7.21387 -7.21098 -7.20980 Alpha occ. eigenvalues -- -7.20948 -7.20854 -4.97197 -4.36985 -3.54502 Alpha occ. eigenvalues -- -3.41985 -3.37523 -2.93690 -2.91299 -2.89952 Alpha occ. eigenvalues -- -1.31382 -0.98310 -0.85698 -0.84995 -0.82876 Alpha occ. eigenvalues -- -0.78709 -0.76780 -0.75835 -0.60514 -0.60334 Alpha occ. eigenvalues -- -0.57506 -0.43251 -0.40023 -0.38074 -0.36621 Alpha occ. eigenvalues -- -0.36015 -0.35283 -0.34132 -0.33439 -0.32889 Alpha occ. eigenvalues -- -0.32524 -0.31680 -0.30699 -0.29933 Alpha virt. eigenvalues -- -0.09098 -0.05423 -0.03179 0.00049 0.00657 Alpha virt. eigenvalues -- 0.01915 0.04233 0.06931 0.09215 0.09427 Alpha virt. eigenvalues -- 0.10737 0.11763 0.13821 0.15519 0.15990 Alpha virt. eigenvalues -- 0.19239 0.21592 0.28040 0.28730 0.29997 Alpha virt. eigenvalues -- 0.33399 0.35795 0.37607 0.39670 0.41223 Alpha virt. eigenvalues -- 0.42523 0.45279 0.46873 0.47924 0.48645 Alpha virt. eigenvalues -- 0.50468 0.53480 0.54306 0.56222 0.56417 Alpha virt. eigenvalues -- 0.56976 0.57868 0.60744 0.62194 0.64886 Alpha virt. eigenvalues -- 0.66573 0.68412 0.69528 0.72967 0.78217 Alpha virt. eigenvalues -- 0.83941 0.84411 0.84948 0.85693 0.86067 Alpha virt. eigenvalues -- 0.86606 0.87093 0.88073 0.89456 0.93017 Alpha virt. eigenvalues -- 0.95006 0.97350 1.03149 1.03963 1.11734 Alpha virt. eigenvalues -- 1.12988 1.15740 1.19377 1.27233 1.40287 Alpha virt. eigenvalues -- 1.51941 1.87192 3.62500 19.36869 20.65654 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 16.180697 -1.502125 0.338315 0.281058 -1.130542 0.009908 2 Al -1.502125 13.798924 -0.014675 0.023650 -0.297318 0.358712 3 Cl 0.338315 -0.014675 16.941444 -0.013529 -0.028600 -0.000127 4 Cl 0.281058 0.023650 -0.013529 16.990126 -0.026686 -0.000147 5 Cl -1.130542 -0.297318 -0.028600 -0.026686 19.420912 -0.009463 6 Cl 0.009908 0.358712 -0.000127 -0.000147 -0.009463 16.909570 7 Br 0.739126 0.477871 -0.060743 -0.067394 -1.892762 -0.025212 8 Br 0.048650 0.337527 -0.007615 -0.000317 -0.014984 -0.020892 7 8 1 Al 0.739126 0.048650 2 Al 0.477871 0.337527 3 Cl -0.060743 -0.007615 4 Cl -0.067394 -0.000317 5 Cl -1.892762 -0.014984 6 Cl -0.025212 -0.020892 7 Br 5.929168 -0.019349 8 Br -0.019349 6.864484 Mulliken charges: 1 1 Al -1.965087 2 Al -0.182566 3 Cl -0.154471 4 Cl -0.186761 5 Cl 0.979442 6 Cl -0.222349 7 Br 1.919295 8 Br -0.187504 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al -1.965087 2 Al -0.182566 3 Cl -0.154471 4 Cl -0.186761 5 Cl 0.979442 6 Cl -0.222349 7 Br 1.919295 8 Br -0.187504 Electronic spatial extent (au): = 2261.8499 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.2709 Y= 1.3996 Z= 0.4491 Tot= 1.4946 Quadrupole moment (field-independent basis, Debye-Ang): XX= -119.8248 YY= -112.7111 ZZ= -98.3202 XY= -2.3547 XZ= 0.8375 YZ= -0.1463 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.5394 YY= -2.4257 ZZ= 11.9652 XY= -2.3547 XZ= 0.8375 YZ= -0.1463 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 71.7918 YYY= -28.8001 ZZZ= -19.2352 XYY= 17.4670 XXY= -12.6736 XXZ= -11.5777 XZZ= 15.1736 YZZ= -8.3837 YYZ= -7.0092 XYZ= 1.8287 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1985.0629 YYYY= -1331.9466 ZZZZ= -256.6490 XXXY= -85.6269 XXXZ= 31.1438 YYYX= -118.7065 YYYZ= -12.7571 ZZZX= 22.4439 ZZZY= -10.1136 XXYY= -547.6329 XXZZ= -354.5525 YYZZ= -260.0662 XXYZ= -7.4019 YYXZ= 6.5245 ZZXY= -29.2946 N-N= 1.015473138940D+03 E-N=-7.605593207669D+03 KE= 2.345297963488D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 707 LenP2D= 4440. 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 2.568428479 -2.325521320 -4.048662821 2 13 -0.952946887 0.385635775 0.944010717 3 17 -0.000956787 0.003995955 -0.011709385 4 17 -0.000723038 -0.007751024 -0.005114343 5 17 -4.742702678 -0.452091846 -0.883474498 6 17 0.009544795 -0.027857389 -0.022634862 7 35 3.118931592 2.410627651 4.032691642 8 35 0.000424523 0.012962197 -0.005106452 ------------------------------------------------------------------- Cartesian Forces: Max 4.742702678 RMS 1.888848228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 4.434945254 RMS 1.142263441 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 0.13797 0.15376 0.16059 0.17088 Eigenvalues --- 0.17088 0.17088 0.18519 0.20076 0.21531 Eigenvalues --- 0.22252 0.22877 0.22895 0.24996 1.20090 Eigenvalues --- 2.16215 14.00875 15.84043 RFO step: Lambda=-2.88878662D+00 EMin= 8.88201661D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.619 Iteration 1 RMS(Cart)= 0.04428579 RMS(Int)= 0.00110276 Iteration 2 RMS(Cart)= 0.00126704 RMS(Int)= 0.00048998 Iteration 3 RMS(Cart)= 0.00000086 RMS(Int)= 0.00048998 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23299 -0.00409 0.00000 -0.00083 -0.00083 4.23216 R2 4.23299 0.00028 0.00000 0.00006 0.00006 4.23304 R3 2.02201 3.81675 0.00000 0.13959 0.13944 2.16145 R4 2.02201 4.43495 0.00000 0.16033 0.16119 2.18320 R5 2.94925 1.40725 0.00000 0.09426 0.09329 3.04254 R6 4.23299 -0.03580 0.00000 -0.00724 -0.00724 4.22574 R7 2.90114 1.59702 0.00000 0.16052 0.16098 3.06212 R8 4.51645 -0.01294 0.00000 -0.00269 -0.00269 4.51376 A1 1.91063 -0.03034 0.00000 -0.00326 -0.00333 1.90730 A2 1.91063 0.16114 0.00000 -0.01020 -0.01026 1.90037 A3 1.91063 0.18442 0.00000 -0.00544 -0.00557 1.90507 A4 1.91063 0.24306 0.00000 -0.00755 -0.00781 1.90282 A5 1.91063 0.25842 0.00000 -0.00461 -0.00473 1.90591 A6 1.91063 -0.81671 0.00000 0.03105 0.03147 1.94210 A7 2.36845 -0.39138 0.00000 -0.01503 -0.01493 2.35352 A8 1.19930 1.69417 0.00000 0.05717 0.05660 1.25590 A9 1.79945 -0.24350 0.00000 -0.00755 -0.00759 1.79187 A10 2.13353 -0.72958 0.00000 -0.02359 -0.02321 2.11033 A11 1.91063 0.10453 0.00000 0.00323 0.00291 1.91354 A12 1.94788 -0.04587 0.00000 -0.00074 -0.00086 1.94702 A13 1.57255 -0.25282 0.00000 -0.02254 -0.02405 1.54850 A14 1.59657 -0.61912 0.00000 -0.06537 -0.06372 1.53285 D1 2.01813 -0.08381 0.00000 0.00784 0.00790 2.02603 D2 -2.17066 0.12656 0.00000 -0.00701 -0.00696 -2.17762 D3 -0.07626 0.09177 0.00000 0.00174 0.00180 -0.07447 D4 -2.01684 0.08960 0.00000 -0.00691 -0.00687 -2.02371 D5 2.17195 -0.14443 0.00000 0.00323 0.00341 2.17536 D6 0.07756 -0.10024 0.00000 -0.00371 -0.00353 0.07403 D7 2.05863 0.54845 0.00000 0.01804 0.01762 2.07626 D8 0.05376 0.00380 0.00000 -0.00172 -0.00175 0.05201 D9 -1.83756 -0.22417 0.00000 -0.01007 -0.00996 -1.84752 D10 -0.05377 0.01349 0.00000 0.00236 0.00226 -0.05152 D11 -2.34861 -0.33889 0.00000 -0.00740 -0.00715 -2.35576 D12 1.62459 0.35774 0.00000 0.01445 0.01426 1.63884 Item Value Threshold Converged? Maximum Force 4.434945 0.000015 NO RMS Force 1.142263 0.000010 NO Maximum Displacement 0.152713 0.000060 NO RMS Displacement 0.043874 0.000040 NO Predicted change in Energy=-1.363911D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.794400 -1.096241 -0.017657 2 13 0 -4.908385 -0.405189 1.431428 3 17 0 -3.060153 -3.211962 -0.033312 4 17 0 -3.065056 -0.046579 -1.857223 5 17 0 -4.938176 -1.101316 -0.020038 6 17 0 -5.651053 1.531432 2.267124 7 35 0 -3.379550 -0.557968 0.916620 8 35 0 -5.528315 -2.196804 2.884391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 1.954063 0.000000 3 Cl 2.239563 3.665979 0.000000 4 Cl 2.240030 3.787042 3.653263 0.000000 5 Cl 1.143790 1.610042 2.825239 2.827773 0.000000 6 Cl 3.946143 2.236167 5.874057 5.117395 3.559587 7 Br 1.155297 1.620402 2.836913 2.838068 1.897860 8 Br 3.555219 2.388577 3.954157 5.759688 3.159757 6 7 8 6 Cl 0.000000 7 Br 3.368853 0.000000 8 Br 3.780982 3.342917 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 -1.101806 -0.131411 0.119166 2 13 0 0.686907 0.655196 0.130087 3 17 0 -1.420030 -2.331376 -0.153831 4 17 0 -3.085706 0.876768 0.375004 5 17 0 -0.473532 0.037821 1.059852 6 17 0 1.701513 2.642672 -0.014666 7 35 0 -0.577034 0.294788 -0.817681 8 35 0 2.323192 -1.084766 0.110012 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7524660 0.4552440 0.3192961 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 991.3159495972 Hartrees. Warning! Br atom 7 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= 4417. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.48D-04 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= 0.999965 -0.001960 -0.001434 0.008040 Ang= -0.96 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) = -2347.98800429 A.U. after 14 cycles NFock= 14 Conv=0.96D-08 -V/T= 2.0022 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4417. 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 1.945401533 -1.732765925 -3.045153096 2 13 -0.698593844 0.297985640 0.736661021 3 17 -0.000888929 0.003837704 -0.010155311 4 17 -0.000740535 -0.006937276 -0.003655670 5 17 -3.616210648 -0.344549104 -0.665010602 6 17 0.010235330 -0.027378308 -0.021837505 7 35 2.360211500 1.796710694 3.013390430 8 35 0.000585592 0.013096574 -0.004239268 ------------------------------------------------------------------- Cartesian Forces: Max 3.616210648 RMS 1.424465461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 3.357264047 RMS 0.865686472 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.56D+00 DEPred=-1.36D+00 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0425D-01 Trust test= 1.14D+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)= 0.06016913 RMS(Int)= 0.03069062 Iteration 2 RMS(Cart)= 0.02820000 RMS(Int)= 0.00256326 Iteration 3 RMS(Cart)= 0.00029842 RMS(Int)= 0.00255580 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00255580 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23216 -0.00385 -0.00165 0.00000 -0.00165 4.23051 R2 4.23304 -0.00049 0.00011 0.00000 0.00011 4.23316 R3 2.16145 2.93436 0.27889 0.00000 0.27830 2.43975 R4 2.18320 3.35726 0.32238 0.00000 0.32626 2.50946 R5 3.04254 1.05847 0.18657 0.00000 0.18207 3.22461 R6 4.22574 -0.03527 -0.01449 0.00000 -0.01449 4.21126 R7 3.06212 1.20580 0.32196 0.00000 0.32379 3.38591 R8 4.51376 -0.01255 -0.00538 0.00000 -0.00538 4.50838 A1 1.90730 -0.02498 -0.00666 0.00000 -0.00711 1.90020 A2 1.90037 0.13474 -0.02052 0.00000 -0.02090 1.87948 A3 1.90507 0.15135 -0.01113 0.00000 -0.01174 1.89332 A4 1.90282 0.19076 -0.01562 0.00000 -0.01695 1.88587 A5 1.90591 0.20485 -0.00945 0.00000 -0.01013 1.89578 A6 1.94210 -0.65046 0.06293 0.00000 0.06496 2.00706 A7 2.35352 -0.29966 -0.02986 0.00000 -0.02927 2.32425 A8 1.25590 1.24135 0.11320 0.00000 0.11021 1.36611 A9 1.79187 -0.17916 -0.01517 0.00000 -0.01548 1.77639 A10 2.11033 -0.53230 -0.04641 0.00000 -0.04441 2.06592 A11 1.91354 0.07239 0.00581 0.00000 0.00396 1.91750 A12 1.94702 -0.03958 -0.00172 0.00000 -0.00237 1.94465 A13 1.54850 -0.20405 -0.04810 0.00000 -0.05625 1.49225 A14 1.53285 -0.38331 -0.12745 0.00000 -0.11839 1.41446 D1 2.02603 -0.06338 0.01581 0.00000 0.01602 2.04206 D2 -2.17762 0.09673 -0.01392 0.00000 -0.01355 -2.19117 D3 -0.07447 0.06705 0.00359 0.00000 0.00386 -0.07061 D4 -2.02371 0.07308 -0.01373 0.00000 -0.01352 -2.03723 D5 2.17536 -0.10860 0.00681 0.00000 0.00768 2.18304 D6 0.07403 -0.06931 -0.00706 0.00000 -0.00617 0.06786 D7 2.07626 0.39111 0.03524 0.00000 0.03296 2.10922 D8 0.05201 0.00490 -0.00349 0.00000 -0.00359 0.04842 D9 -1.84752 -0.15794 -0.01992 0.00000 -0.01936 -1.86687 D10 -0.05152 0.00392 0.00452 0.00000 0.00401 -0.04751 D11 -2.35576 -0.22788 -0.01430 0.00000 -0.01306 -2.36882 D12 1.63884 0.26128 0.02851 0.00000 0.02746 1.66630 Item Value Threshold Converged? Maximum Force 3.357264 0.000015 NO RMS Force 0.865686 0.000010 NO Maximum Displacement 0.308225 0.000060 NO RMS Displacement 0.085560 0.000040 NO Predicted change in Energy=-1.820324D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.755912 -1.109713 -0.048487 2 13 0 -4.942295 -0.392647 1.471770 3 17 0 -3.041552 -3.230926 -0.091726 4 17 0 -3.056500 -0.071563 -1.906192 5 17 0 -5.046725 -1.130166 -0.063456 6 17 0 -5.693755 1.539479 2.289335 7 35 0 -3.216444 -0.505264 1.003685 8 35 0 -5.571904 -2.183826 2.916407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.057394 0.000000 3 Cl 2.238688 3.756750 0.000000 4 Cl 2.240090 3.882003 3.643362 0.000000 5 Cl 1.291062 1.706387 2.904258 2.911582 0.000000 6 Cl 4.029748 2.228500 5.954863 5.210856 3.616804 7 Br 1.327949 1.791744 2.942744 2.946364 2.208895 8 Br 3.638975 2.385730 4.067919 5.834927 3.203997 6 7 8 6 Cl 0.000000 7 Br 3.459904 0.000000 8 Br 3.777706 3.467603 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 -1.153426 -0.126269 0.135813 2 13 0 0.753771 0.645185 0.153997 3 17 0 -1.542068 -2.314602 -0.132283 4 17 0 -3.105975 0.921619 0.463667 5 17 0 -0.438393 0.017482 1.201133 6 17 0 1.807320 2.605848 0.044237 7 35 0 -0.602173 0.342823 -0.977525 8 35 0 2.343330 -1.133160 0.104029 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7099870 0.4243459 0.3098590 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 950.3732967550 Hartrees. Warning! Br atom 7 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= 4385. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 9.23D-04 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= 0.999911 -0.005546 -0.003278 0.011674 Ang= -1.53 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) = -2350.03811549 A.U. after 14 cycles NFock= 14 Conv=0.55D-08 -V/T= 2.0048 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 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 1.092825695 -0.957779098 -1.713482472 2 13 -0.377465092 0.186180924 0.469117480 3 17 -0.001327499 0.005333094 -0.007376381 4 17 -0.001371165 -0.006200527 0.000389242 5 17 -2.055921297 -0.205415013 -0.392321670 6 17 0.011224141 -0.026332212 -0.020423152 7 35 1.330625938 0.990956799 1.667423188 8 35 0.001409279 0.013256033 -0.003326234 ------------------------------------------------------------------- Cartesian Forces: Max 2.055921297 RMS 0.801097700 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.900337901 RMS 0.490797137 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 1.68223. Iteration 1 RMS(Cart)= 0.07070786 RMS(Int)= 0.09393088 Iteration 2 RMS(Cart)= 0.05747019 RMS(Int)= 0.03066587 Iteration 3 RMS(Cart)= 0.02753505 RMS(Int)= 0.00570284 Iteration 4 RMS(Cart)= 0.00018618 RMS(Int)= 0.00570158 Iteration 5 RMS(Cart)= 0.00000051 RMS(Int)= 0.00570158 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23051 -0.00533 -0.00278 0.00000 -0.00278 4.22773 R2 4.23316 -0.00362 0.00019 0.00000 0.00019 4.23335 R3 2.43975 1.69429 0.46817 0.00000 0.46760 2.90736 R4 2.50946 1.90034 0.54885 0.00000 0.55586 3.06532 R5 3.22461 0.62176 0.30628 0.00000 0.29797 3.52257 R6 4.21126 -0.03411 -0.02437 0.00000 -0.02437 4.18688 R7 3.38591 0.66817 0.54469 0.00000 0.54709 3.93299 R8 4.50838 -0.01234 -0.00905 0.00000 -0.00905 4.49933 A1 1.90020 -0.01670 -0.01196 0.00000 -0.01342 1.88678 A2 1.87948 0.09514 -0.03515 0.00000 -0.03620 1.84328 A3 1.89332 0.10424 -0.01976 0.00000 -0.02101 1.87231 A4 1.88587 0.12074 -0.02852 0.00000 -0.03161 1.85426 A5 1.89578 0.13011 -0.01704 0.00000 -0.01880 1.87698 A6 2.00706 -0.42134 0.10928 0.00000 0.11331 2.12037 A7 2.32425 -0.17216 -0.04924 0.00000 -0.04786 2.27639 A8 1.36611 0.64720 0.18541 0.00000 0.17876 1.54488 A9 1.77639 -0.09092 -0.02604 0.00000 -0.02736 1.74903 A10 2.06592 -0.27658 -0.07471 0.00000 -0.07043 1.99549 A11 1.91750 0.03384 0.00666 0.00000 0.00175 1.91925 A12 1.94465 -0.02522 -0.00399 0.00000 -0.00561 1.93903 A13 1.49225 -0.10520 -0.09462 0.00000 -0.11336 1.37889 A14 1.41446 -0.11944 -0.19915 0.00000 -0.17791 1.23655 D1 2.04206 -0.03756 0.02695 0.00000 0.02688 2.06893 D2 -2.19117 0.05732 -0.02280 0.00000 -0.02162 -2.21280 D3 -0.07061 0.03383 0.00650 0.00000 0.00690 -0.06370 D4 -2.03723 0.04813 -0.02275 0.00000 -0.02230 -2.05953 D5 2.18304 -0.06328 0.01291 0.00000 0.01465 2.19768 D6 0.06786 -0.03210 -0.01037 0.00000 -0.00858 0.05928 D7 2.10922 0.19150 0.05545 0.00000 0.05004 2.15926 D8 0.04842 0.00697 -0.00604 0.00000 -0.00608 0.04234 D9 -1.86687 -0.07545 -0.03256 0.00000 -0.03116 -1.89803 D10 -0.04751 -0.00435 0.00674 0.00000 0.00578 -0.04173 D11 -2.36882 -0.09687 -0.02197 0.00000 -0.01942 -2.38824 D12 1.66630 0.13803 0.04620 0.00000 0.04385 1.71015 Item Value Threshold Converged? Maximum Force 1.900338 0.000015 NO RMS Force 0.490797 0.000010 NO Maximum Displacement 0.524552 0.000060 NO RMS Displacement 0.139339 0.000040 NO Predicted change in Energy=-8.650113D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.709840 -1.124623 -0.084885 2 13 0 -4.987989 -0.381490 1.515697 3 17 0 -3.017320 -3.250378 -0.166850 4 17 0 -3.049455 -0.104282 -1.966707 5 17 0 -5.245889 -1.186935 -0.145474 6 17 0 -5.743472 1.543049 2.312123 7 35 0 -2.938864 -0.414222 1.152906 8 35 0 -5.632259 -2.165745 2.954525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.178939 0.000000 3 Cl 2.237216 3.865879 0.000000 4 Cl 2.240191 3.995234 3.624698 0.000000 5 Cl 1.538506 1.864066 3.037232 3.051778 0.000000 6 Cl 4.122837 2.215604 6.046003 5.317877 3.706775 7 Br 1.622098 2.081250 3.129168 3.136921 2.757760 8 Br 3.744014 2.380940 4.213943 5.927818 3.273736 6 7 8 6 Cl 0.000000 7 Br 3.611166 0.000000 8 Br 3.765661 3.683482 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 -1.211965 -0.131581 0.173278 2 13 0 0.831011 0.625394 0.205152 3 17 0 -1.674766 -2.299279 -0.130093 4 17 0 -3.129627 0.932296 0.630655 5 17 0 -0.365989 -0.064463 1.456564 6 17 0 1.911838 2.559064 0.164746 7 35 0 -0.657672 0.444745 -1.238037 8 35 0 2.381891 -1.175862 0.066853 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6381740 0.3810377 0.2985080 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 897.8620707779 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4330. 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= 0.999780 -0.016954 -0.007223 0.009979 Ang= -2.40 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) = -2351.62039177 A.U. after 13 cycles NFock= 13 Conv=0.72D-08 -V/T= 2.0076 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4330. 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 0.432605297 -0.340419677 -0.626109258 2 13 -0.143211795 0.095545273 0.250660021 3 17 -0.003346944 0.010288247 -0.002673432 4 17 -0.003737699 -0.005478788 0.008279339 5 17 -0.753601668 -0.084654231 -0.171605017 6 17 0.011557879 -0.024250923 -0.019011229 7 35 0.455739403 0.335784680 0.564215433 8 35 0.003995527 0.013185419 -0.003755857 ------------------------------------------------------------------- Cartesian Forces: Max 0.753601668 RMS 0.291000956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.665889739 RMS 0.179539743 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 2.017 exceeds DXMaxT= 0.505 scaled by 0.500 Quartic linear search produced a step of 1.00056. Iteration 1 RMS(Cart)= 0.07698274 RMS(Int)= 0.09519853 Iteration 2 RMS(Cart)= 0.05405363 RMS(Int)= 0.03361237 Iteration 3 RMS(Cart)= 0.02867048 RMS(Int)= 0.00478606 Iteration 4 RMS(Cart)= 0.00016249 RMS(Int)= 0.00478504 Iteration 5 RMS(Cart)= 0.00000039 RMS(Int)= 0.00478504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22773 -0.01071 -0.00278 0.00000 -0.00278 4.22494 R2 4.23335 -0.01055 0.00019 0.00000 0.00019 4.23354 R3 2.90736 0.64178 0.46786 0.00000 0.46791 3.37526 R4 3.06532 0.66589 0.55617 0.00000 0.56097 3.62629 R5 3.52257 0.27143 0.29814 0.00000 0.29236 3.81493 R6 4.18688 -0.03184 -0.02438 0.00000 -0.02438 4.16250 R7 3.93299 0.23003 0.54739 0.00000 0.54839 4.48138 R8 4.49933 -0.01323 -0.00906 0.00000 -0.00906 4.49027 A1 1.88678 -0.00542 -0.01342 0.00000 -0.01537 1.87141 A2 1.84328 0.05548 -0.03622 0.00000 -0.03741 1.80587 A3 1.87231 0.05885 -0.02103 0.00000 -0.02207 1.85024 A4 1.85426 0.06063 -0.03163 0.00000 -0.03452 1.81974 A5 1.87698 0.06341 -0.01881 0.00000 -0.02068 1.85630 A6 2.12037 -0.21890 0.11337 0.00000 0.11618 2.23656 A7 2.27639 -0.06177 -0.04789 0.00000 -0.04686 2.22954 A8 1.54488 0.17835 0.17886 0.00000 0.17344 1.71832 A9 1.74903 -0.01631 -0.02737 0.00000 -0.02953 1.71950 A10 1.99549 -0.07789 -0.07047 0.00000 -0.06731 1.92817 A11 1.91925 0.00977 0.00176 0.00000 -0.00352 1.91573 A12 1.93903 -0.00877 -0.00562 0.00000 -0.00735 1.93169 A13 1.37889 0.00350 -0.11342 0.00000 -0.12912 1.24977 A14 1.23655 0.03689 -0.17801 0.00000 -0.15983 1.07672 D1 2.06893 -0.01867 0.02689 0.00000 0.02605 2.09498 D2 -2.21280 0.02686 -0.02164 0.00000 -0.02015 -2.23295 D3 -0.06370 0.00725 0.00691 0.00000 0.00704 -0.05666 D4 -2.05953 0.02495 -0.02231 0.00000 -0.02199 -2.08152 D5 2.19768 -0.03018 0.01466 0.00000 0.01590 2.21358 D6 0.05928 -0.00636 -0.00858 0.00000 -0.00730 0.05198 D7 2.15926 0.04313 0.05007 0.00000 0.04511 2.20437 D8 0.04234 0.00739 -0.00609 0.00000 -0.00589 0.03644 D9 -1.89803 -0.01566 -0.03118 0.00000 -0.02961 -1.92764 D10 -0.04173 -0.00693 0.00578 0.00000 0.00517 -0.03656 D11 -2.38824 -0.01133 -0.01943 0.00000 -0.01727 -2.40551 D12 1.71015 0.04429 0.04387 0.00000 0.04199 1.75214 Item Value Threshold Converged? Maximum Force 0.665890 0.000015 NO RMS Force 0.179540 0.000010 NO Maximum Displacement 0.531342 0.000060 NO RMS Displacement 0.137218 0.000040 NO Predicted change in Energy=-5.830654D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.685290 -1.129107 -0.099463 2 13 0 -5.017545 -0.382099 1.530627 3 17 0 -3.004977 -3.255702 -0.214870 4 17 0 -3.054254 -0.126621 -2.000969 5 17 0 -5.461903 -1.252694 -0.235742 6 17 0 -5.767109 1.534697 2.315441 7 35 0 -2.657690 -0.320133 1.304808 8 35 0 -5.676319 -2.152968 2.971503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.233857 0.000000 3 Cl 2.235744 3.918518 0.000000 4 Cl 2.240292 4.048698 3.603294 0.000000 5 Cl 1.786113 2.018774 3.170010 3.190743 0.000000 6 Cl 4.154706 2.202700 6.081099 5.361992 3.790941 7 Br 1.918952 2.371445 3.323792 3.335097 3.332653 8 Br 3.800437 2.376148 4.301751 5.975515 3.338097 6 7 8 6 Cl 0.000000 7 Br 3.759024 0.000000 8 Br 3.746669 3.905033 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 -1.232541 -0.159134 0.217565 2 13 0 0.869324 0.595026 0.276966 3 17 0 -1.730125 -2.296285 -0.210857 4 17 0 -3.131155 0.851135 0.844886 5 17 0 -0.266001 -0.249512 1.716842 6 17 0 1.942411 2.516871 0.359908 7 35 0 -0.738195 0.617031 -1.466350 8 35 0 2.420041 -1.178293 -0.033997 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5683530 0.3471370 0.2918682 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 859.8531455665 Hartrees. Warning! Br atom 7 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= 701 LenP2D= 4290. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.28D-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= 0.999266 -0.036802 -0.010649 0.000588 Ang= -4.39 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) = -2352.13859824 A.U. after 13 cycles NFock= 13 Conv=0.63D-08 -V/T= 2.0089 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 701 LenP2D= 4290. 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 0.205991565 -0.134631646 -0.253411675 2 13 -0.075746935 0.057403001 0.160061355 3 17 -0.005835544 0.015995446 0.002100786 4 17 -0.006524169 -0.004757692 0.016082292 5 17 -0.250009513 -0.023404155 -0.065784558 6 17 0.011410121 -0.022022081 -0.018476666 7 35 0.113484602 0.098716883 0.164491905 8 35 0.007229872 0.012700243 -0.005063438 ------------------------------------------------------------------- Cartesian Forces: Max 0.253411675 RMS 0.107684614 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.230469796 RMS 0.067838267 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. Linear search step of 2.018 exceeds DXMaxT= 0.505 scaled by 0.500 Quartic linear search produced a step of 1.00022. Iteration 1 RMS(Cart)= 0.08600201 RMS(Int)= 0.09603885 Iteration 2 RMS(Cart)= 0.05151525 RMS(Int)= 0.03555564 Iteration 3 RMS(Cart)= 0.02891999 RMS(Int)= 0.00311897 Iteration 4 RMS(Cart)= 0.00014184 RMS(Int)= 0.00311799 Iteration 5 RMS(Cart)= 0.00000022 RMS(Int)= 0.00311799 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22494 -0.01710 -0.00278 0.00000 -0.00278 4.22216 R2 4.23354 -0.01762 0.00019 0.00000 0.00019 4.23373 R3 3.37526 0.23047 0.46801 0.00000 0.46820 3.84346 R4 3.62629 0.20147 0.56110 0.00000 0.56354 4.18983 R5 3.81493 0.12374 0.29242 0.00000 0.28942 4.10435 R6 4.16250 -0.02963 -0.02439 0.00000 -0.02439 4.13811 R7 4.48138 0.07167 0.54851 0.00000 0.54878 5.03016 R8 4.49027 -0.01454 -0.00906 0.00000 -0.00906 4.48121 A1 1.87141 0.00413 -0.01537 0.00000 -0.01737 1.85405 A2 1.80587 0.04092 -0.03742 0.00000 -0.03845 1.76742 A3 1.85024 0.04008 -0.02208 0.00000 -0.02282 1.82742 A4 1.81974 0.04015 -0.03453 0.00000 -0.03672 1.78301 A5 1.85630 0.03889 -0.02068 0.00000 -0.02227 1.83404 A6 2.23656 -0.14763 0.11621 0.00000 0.11740 2.35396 A7 2.22954 -0.01560 -0.04687 0.00000 -0.04652 2.18301 A8 1.71832 0.00643 0.17348 0.00000 0.17025 1.88857 A9 1.71950 0.01399 -0.02954 0.00000 -0.03212 1.68738 A10 1.92817 -0.00649 -0.06733 0.00000 -0.06590 1.86227 A11 1.91573 0.00582 -0.00352 0.00000 -0.00811 1.90762 A12 1.93169 -0.00270 -0.00735 0.00000 -0.00895 1.92273 A13 1.24977 0.06309 -0.12915 0.00000 -0.13899 1.11078 A14 1.07672 0.07767 -0.15986 0.00000 -0.14811 0.92861 D1 2.09498 -0.01496 0.02606 0.00000 0.02477 2.11975 D2 -2.23295 0.01925 -0.02016 0.00000 -0.01869 -2.25164 D3 -0.05666 -0.00170 0.00705 0.00000 0.00700 -0.04966 D4 -2.08152 0.01783 -0.02199 0.00000 -0.02181 -2.10333 D5 2.21358 -0.02209 0.01590 0.00000 0.01651 2.23009 D6 0.05198 0.00133 -0.00730 0.00000 -0.00664 0.04534 D7 2.20437 -0.00694 0.04512 0.00000 0.04156 2.24593 D8 0.03644 0.00680 -0.00590 0.00000 -0.00559 0.03085 D9 -1.92764 0.00504 -0.02962 0.00000 -0.02806 -1.95571 D10 -0.03656 -0.00652 0.00517 0.00000 0.00489 -0.03167 D11 -2.40551 0.01199 -0.01728 0.00000 -0.01571 -2.42122 D12 1.75214 0.01085 0.04200 0.00000 0.04095 1.79309 Item Value Threshold Converged? Maximum Force 0.230470 0.000015 NO RMS Force 0.067838 0.000010 NO Maximum Displacement 0.536348 0.000060 NO RMS Displacement 0.138797 0.000040 NO Predicted change in Energy=-5.951666D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.680998 -1.122616 -0.090222 2 13 0 -5.029567 -0.394307 1.516799 3 17 0 -3.007052 -3.247775 -0.236709 4 17 0 -3.072953 -0.139226 -2.009229 5 17 0 -5.690380 -1.325525 -0.330746 6 17 0 -5.766108 1.514374 2.297593 7 35 0 -2.373867 -0.223192 1.458408 8 35 0 -5.704163 -2.146360 2.965440 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.220718 0.000000 3 Cl 2.234271 3.912498 0.000000 4 Cl 2.240393 4.040579 3.579001 0.000000 5 Cl 2.033873 2.171926 3.302141 3.327992 0.000000 6 Cl 4.123476 2.189793 6.059137 5.341928 3.870262 7 Br 2.217163 2.661848 3.524550 3.538401 3.926254 8 Br 3.805038 2.371355 4.329120 5.974879 3.396881 6 7 8 6 Cl 0.000000 7 Br 3.902649 0.000000 8 Br 3.721670 4.130447 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 -1.209779 -0.235810 0.250992 2 13 0 0.872132 0.523184 0.396464 3 17 0 -1.706531 -2.271453 -0.524481 4 17 0 -3.097360 0.569712 1.149623 5 17 0 -0.112373 -0.695851 1.900447 6 17 0 1.902444 2.415497 0.787365 7 35 0 -0.866365 0.989664 -1.564521 8 35 0 2.455632 -1.105100 -0.285111 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5038309 0.3221659 0.2879952 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 832.5740292466 Hartrees. Warning! Br atom 7 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= 701 LenP2D= 4256. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.31D-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= 0.995630 -0.091348 -0.016420 -0.010377 Ang= -10.72 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) = -2352.25915464 A.U. after 14 cycles NFock= 14 Conv=0.58D-08 -V/T= 2.0095 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 701 LenP2D= 4256. 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 0.131069371 -0.078695858 -0.149397581 2 13 -0.073292406 0.042063992 0.124153754 3 17 -0.007722269 0.020816726 0.006297253 4 17 -0.008638938 -0.003942752 0.022672010 5 17 -0.059006362 0.007951368 -0.011827710 6 17 0.011276096 -0.019530870 -0.017992460 7 35 -0.003833186 0.019866111 0.032129474 8 35 0.010147693 0.011471283 -0.006034742 ------------------------------------------------------------------- Cartesian Forces: Max 0.149397581 RMS 0.056129996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.135198646 RMS 0.043614452 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 ITU= 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08881 0.12875 0.16861 0.16976 0.17088 Eigenvalues --- 0.17095 0.18248 0.19329 0.20406 0.21321 Eigenvalues --- 0.21482 0.21856 0.24172 0.24200 0.27520 Eigenvalues --- 1.68056 2.46053 17.13640 RFO step: Lambda=-1.46789208D-01 EMin= 8.88086060D-02 Quartic linear search produced a step of 0.23013. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.864 Iteration 1 RMS(Cart)= 0.14330521 RMS(Int)= 0.01002362 Iteration 2 RMS(Cart)= 0.01837374 RMS(Int)= 0.00301571 Iteration 3 RMS(Cart)= 0.00014495 RMS(Int)= 0.00301323 Iteration 4 RMS(Cart)= 0.00000053 RMS(Int)= 0.00301323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22216 -0.02254 -0.00064 -0.06534 -0.06598 4.15618 R2 4.23373 -0.02349 0.00004 -0.06780 -0.06775 4.16597 R3 3.84346 0.07548 0.10775 0.05951 0.17114 4.01460 R4 4.18983 0.04180 0.12969 0.06805 0.20146 4.39129 R5 4.10435 0.05805 0.06660 0.05131 0.11498 4.21933 R6 4.13811 -0.02723 -0.00561 -0.07595 -0.08156 4.05655 R7 5.03016 0.02470 0.12629 0.07628 0.19883 5.22899 R8 4.48121 -0.01505 -0.00208 -0.05700 -0.05908 4.42213 A1 1.85405 0.01173 -0.00400 0.03437 0.02572 1.87976 A2 1.76742 0.04014 -0.00885 0.08140 0.06967 1.83709 A3 1.82742 0.03480 -0.00525 0.06970 0.06188 1.88929 A4 1.78301 0.03824 -0.00845 0.07436 0.06092 1.84393 A5 1.83404 0.03345 -0.00512 0.06414 0.05402 1.88806 A6 2.35396 -0.13520 0.02702 -0.27314 -0.23949 2.11447 A7 2.18301 0.00696 -0.01071 0.01689 0.00668 2.18970 A8 1.88857 -0.06254 0.03918 -0.15376 -0.12407 1.76450 A9 1.68738 0.02828 -0.00739 0.06882 0.06158 1.74896 A10 1.86227 0.02113 -0.01517 0.04312 0.02907 1.89134 A11 1.90762 0.00748 -0.00187 0.03064 0.02705 1.93467 A12 1.92273 -0.00138 -0.00206 -0.00476 -0.00449 1.91825 A13 1.11078 0.10157 -0.03198 0.23271 0.20306 1.31384 A14 0.92861 0.09575 -0.03408 0.19318 0.15951 1.08813 D1 2.11975 -0.01600 0.00570 -0.03667 -0.03277 2.08698 D2 -2.25164 0.01949 -0.00430 0.04563 0.04183 -2.20982 D3 -0.04966 -0.00404 0.00161 -0.01190 -0.00952 -0.05918 D4 -2.10333 0.01739 -0.00502 0.03851 0.03421 -2.06912 D5 2.23009 -0.02237 0.00380 -0.05203 -0.04829 2.18180 D6 0.04534 0.00314 -0.00153 0.00942 0.00680 0.05214 D7 2.24593 -0.02510 0.00956 -0.07649 -0.06856 2.17736 D8 0.03085 0.00619 -0.00129 0.01425 0.01248 0.04333 D9 -1.95571 0.01314 -0.00646 0.03313 0.02990 -1.92581 D10 -0.03167 -0.00598 0.00113 -0.01368 -0.01159 -0.04326 D11 -2.42122 0.01736 -0.00361 0.05109 0.04837 -2.37285 D12 1.79309 -0.00311 0.00942 -0.00802 0.00071 1.79379 Item Value Threshold Converged? Maximum Force 0.135199 0.000015 NO RMS Force 0.043614 0.000010 NO Maximum Displacement 0.358704 0.000060 NO RMS Displacement 0.159115 0.000040 NO Predicted change in Energy=-9.185822D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.553165 -1.212267 -0.265942 2 13 0 -5.158141 -0.348899 1.674741 3 17 0 -2.903835 -3.307440 -0.426527 4 17 0 -2.973752 -0.186215 -2.129135 5 17 0 -5.676361 -1.281844 -0.286467 6 17 0 -5.874996 1.547715 2.379727 7 35 0 -2.399748 -0.225824 1.493735 8 35 0 -5.785088 -2.069852 3.131203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.662255 0.000000 3 Cl 2.199356 4.272023 0.000000 4 Cl 2.204539 4.389475 3.556095 0.000000 5 Cl 2.124435 2.232773 3.436504 3.449627 0.000000 6 Cl 4.473026 2.146633 6.346290 5.635030 3.892872 7 Br 2.323769 2.767064 3.665769 3.668274 3.875628 8 Br 4.154217 2.340090 4.742434 6.254826 3.509023 6 7 8 6 Cl 0.000000 7 Br 4.000972 0.000000 8 Br 3.695888 4.188349 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 -1.472552 -0.227465 0.245895 2 13 0 1.084705 0.496206 0.401891 3 17 0 -2.103863 -2.218446 -0.443023 4 17 0 -3.240692 0.780592 1.092945 5 17 0 -0.176871 -0.589642 1.890055 6 17 0 2.174593 2.306825 0.778503 7 35 0 -0.759704 0.989387 -1.601000 8 35 0 2.529366 -1.224879 -0.251440 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5044117 0.2909733 0.2625995 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 805.3984322976 Hartrees. Warning! Br atom 7 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= 693 LenP2D= 4180. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 2.93D-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= 0.999356 0.013987 0.005567 0.032586 Ang= 4.11 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) = -2352.34801220 A.U. after 13 cycles NFock= 13 Conv=0.32D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4180. 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 0.070841304 -0.038925187 -0.075689284 2 13 -0.022495947 0.010285099 0.055133417 3 17 -0.008041847 0.018507452 0.006689658 4 17 -0.008143284 -0.004111867 0.019989524 5 17 -0.025677441 0.011834314 0.002868765 6 17 0.008441727 -0.012009221 -0.014326162 7 35 -0.022665555 0.006338264 0.011629718 8 35 0.007741042 0.008081146 -0.006295636 ------------------------------------------------------------------- Cartesian Forces: Max 0.075689284 RMS 0.028085563 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056053253 RMS 0.019419894 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= -8.89D-02 DEPred=-9.19D-02 R= 9.67D-01 TightC=F SS= 1.41D+00 RLast= 5.63D-01 DXNew= 8.4853D-01 1.6897D+00 Trust test= 9.67D-01 RLast= 5.63D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.100 exceeds DXMaxT= 0.849 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.18584319 RMS(Int)= 0.07966352 Iteration 2 RMS(Cart)= 0.15001193 RMS(Int)= 0.01581649 Iteration 3 RMS(Cart)= 0.01039765 RMS(Int)= 0.01440312 Iteration 4 RMS(Cart)= 0.00010663 RMS(Int)= 0.01440296 Iteration 5 RMS(Cart)= 0.00000158 RMS(Int)= 0.01440296 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.01440296 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15618 -0.02049 -0.13196 0.00000 -0.13196 4.02422 R2 4.16597 -0.02095 -0.13551 0.00000 -0.13551 4.03046 R3 4.01460 0.03894 0.34228 0.00000 0.35610 4.37070 R4 4.39129 0.01572 0.40291 0.00000 0.41215 4.80344 R5 4.21933 0.01655 0.22997 0.00000 0.22439 4.44372 R6 4.05655 -0.01813 -0.16312 0.00000 -0.16312 3.89343 R7 5.22899 -0.00701 0.39766 0.00000 0.38340 5.61239 R8 4.42213 -0.01194 -0.11817 0.00000 -0.11817 4.30396 A1 1.87976 0.01175 0.05144 0.00000 0.02551 1.90527 A2 1.83709 0.01475 0.13934 0.00000 0.12393 1.96102 A3 1.88929 0.01343 0.12375 0.00000 0.11109 2.00039 A4 1.84393 0.01183 0.12183 0.00000 0.09948 1.94341 A5 1.88806 0.01040 0.10805 0.00000 0.08549 1.97355 A6 2.11447 -0.05605 -0.47897 0.00000 -0.44256 1.67191 A7 2.18970 -0.00451 0.01336 0.00000 0.01214 2.20183 A8 1.76450 -0.02510 -0.24813 0.00000 -0.29071 1.47379 A9 1.74896 0.01403 0.12316 0.00000 0.11809 1.86705 A10 1.89134 0.00581 0.05814 0.00000 0.05911 1.95045 A11 1.93467 0.00991 0.05410 0.00000 0.04517 1.97983 A12 1.91825 -0.00256 -0.00897 0.00000 0.00548 1.92373 A13 1.31384 0.04041 0.40612 0.00000 0.42254 1.73639 A14 1.08813 0.04037 0.31903 0.00000 0.30896 1.39708 D1 2.08698 -0.01210 -0.06554 0.00000 -0.07337 2.01361 D2 -2.20982 0.01235 0.08365 0.00000 0.08371 -2.12610 D3 -0.05918 -0.00356 -0.01904 0.00000 -0.01515 -0.07433 D4 -2.06912 0.01255 0.06842 0.00000 0.07129 -1.99783 D5 2.18180 -0.01397 -0.09658 0.00000 -0.09542 2.08639 D6 0.05214 0.00286 0.01360 0.00000 0.00678 0.05891 D7 2.17736 -0.01510 -0.13712 0.00000 -0.14231 2.03506 D8 0.04333 0.00407 0.02496 0.00000 0.02024 0.06357 D9 -1.92581 0.00971 0.05979 0.00000 0.07868 -1.84713 D10 -0.04326 -0.00388 -0.02318 0.00000 -0.01466 -0.05792 D11 -2.37285 0.01431 0.09673 0.00000 0.10140 -2.27145 D12 1.79379 0.00010 0.00142 0.00000 -0.00051 1.79328 Item Value Threshold Converged? Maximum Force 0.056053 0.000015 NO RMS Force 0.019420 0.000010 NO Maximum Displacement 0.765278 0.000060 NO RMS Displacement 0.335736 0.000040 NO Predicted change in Energy=-4.288624D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.298265 -1.382029 -0.618186 2 13 0 -5.426560 -0.253549 2.002679 3 17 0 -2.689556 -3.411527 -0.831494 4 17 0 -2.772002 -0.304166 -2.381769 5 17 0 -5.555223 -1.184704 -0.152784 6 17 0 -6.106029 1.608451 2.564963 7 35 0 -2.496986 -0.255003 1.514620 8 35 0 -5.980466 -1.902099 3.473307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.559781 0.000000 3 Cl 2.129527 5.049411 0.000000 4 Cl 2.132830 5.125682 3.473592 0.000000 5 Cl 2.312876 2.351516 3.692077 3.672879 0.000000 6 Cl 5.192201 2.060312 6.957614 6.264502 3.935893 7 Br 2.541869 2.969950 3.937636 3.906392 3.605190 8 Br 4.919857 2.277559 5.624924 6.865096 3.720755 6 7 8 6 Cl 0.000000 7 Br 4.195339 0.000000 8 Br 3.628335 4.322500 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 -1.995495 -0.202661 0.240010 2 13 0 1.496839 0.470322 0.390787 3 17 0 -2.792343 -2.127706 -0.200581 4 17 0 -3.565240 1.062281 0.936279 5 17 0 -0.254279 -0.297895 1.759382 6 17 0 2.590358 2.194179 0.669033 7 35 0 -0.638209 0.837130 -1.640869 8 35 0 2.776725 -1.340107 -0.130282 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5333195 0.2364513 0.2163793 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 764.0951766131 Hartrees. 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= 677 LenP2D= 4029. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 9.85D-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= 0.998286 0.046934 0.008171 0.033980 Ang= 6.71 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) = -2352.38875757 A.U. after 12 cycles NFock= 12 Conv=0.81D-08 -V/T= 2.0098 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 677 LenP2D= 4029. 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 0.018404250 -0.000292194 -0.004661129 2 13 0.015388991 -0.017965686 -0.002952386 3 17 -0.005971355 0.006590339 0.007072552 4 17 -0.005799152 0.001025961 0.009589515 5 17 0.000192383 0.008680630 0.009384177 6 17 0.000089851 0.009893774 -0.006292499 7 35 -0.025310141 -0.006669379 -0.009807091 8 35 0.003005173 -0.001263445 -0.002333138 ------------------------------------------------------------------- Cartesian Forces: Max 0.025310141 RMS 0.009752907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.018870866 RMS 0.007273115 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 7 8 ITU= 0 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08914 0.09018 0.13218 0.17088 0.17097 Eigenvalues --- 0.17293 0.17698 0.17735 0.18763 0.20427 Eigenvalues --- 0.21352 0.21857 0.21992 0.22347 0.23037 Eigenvalues --- 1.74942 2.86731 16.67636 RFO step: Lambda=-7.16500369D-03 EMin= 8.91358408D-02 Quartic linear search produced a step of -0.13541. Iteration 1 RMS(Cart)= 0.07639161 RMS(Int)= 0.00129202 Iteration 2 RMS(Cart)= 0.00074238 RMS(Int)= 0.00107136 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00107136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.02422 -0.00870 0.01787 -0.05028 -0.03241 3.99181 R2 4.03046 -0.00884 0.01835 -0.05123 -0.03288 3.99758 R3 4.37070 0.00013 -0.04822 -0.04055 -0.08978 4.28093 R4 4.80344 -0.01552 -0.05581 -0.05008 -0.10636 4.69707 R5 4.44372 -0.01195 -0.03038 -0.02699 -0.05715 4.38657 R6 3.89343 0.00719 0.02209 0.02710 0.04919 3.94262 R7 5.61239 -0.01887 -0.05192 -0.06060 -0.11151 5.50089 R8 4.30396 -0.00132 0.01600 -0.02111 -0.00511 4.29886 A1 1.90527 0.01337 -0.00345 0.05399 0.05252 1.95779 A2 1.96102 -0.00417 -0.01678 -0.01333 -0.02894 1.93208 A3 2.00039 -0.00157 -0.01504 -0.00385 -0.01788 1.98251 A4 1.94341 -0.00533 -0.01347 -0.01820 -0.03011 1.91329 A5 1.97355 -0.00275 -0.01158 -0.00900 -0.01881 1.95474 A6 1.67191 -0.00237 0.05993 -0.02175 0.03602 1.70793 A7 2.20183 -0.01045 -0.00164 -0.04696 -0.04818 2.15365 A8 1.47379 0.00057 0.03936 -0.01993 0.02203 1.49582 A9 1.86705 0.00074 -0.01599 0.01403 -0.00097 1.86609 A10 1.95045 -0.00406 -0.00800 -0.01500 -0.02261 1.92783 A11 1.97983 0.01198 -0.00612 0.05479 0.04981 2.02964 A12 1.92373 -0.00233 -0.00074 -0.00811 -0.01009 1.91364 A13 1.73639 -0.00101 -0.05722 0.02074 -0.03814 1.69825 A14 1.39708 0.00262 -0.04183 0.02006 -0.02063 1.37645 D1 2.01361 -0.00615 0.00993 -0.02867 -0.01815 1.99546 D2 -2.12610 0.00430 -0.01134 0.01855 0.00726 -2.11884 D3 -0.07433 -0.00164 0.00205 -0.00807 -0.00623 -0.08055 D4 -1.99783 0.00806 -0.00965 0.03548 0.02560 -1.97223 D5 2.08639 -0.00685 0.01292 -0.02869 -0.01570 2.07069 D6 0.05891 0.00132 -0.00092 0.00626 0.00600 0.06491 D7 2.03506 -0.00538 0.01927 -0.03621 -0.01665 2.01840 D8 0.06357 0.00142 -0.00274 0.00718 0.00474 0.06831 D9 -1.84713 0.00369 -0.01065 0.02136 0.00886 -1.83827 D10 -0.05792 -0.00147 0.00199 -0.00621 -0.00501 -0.06293 D11 -2.27145 0.01041 -0.01373 0.05618 0.04202 -2.22942 D12 1.79328 -0.00048 0.00007 0.00162 0.00157 1.79485 Item Value Threshold Converged? Maximum Force 0.018871 0.000015 NO RMS Force 0.007273 0.000010 NO Maximum Displacement 0.194681 0.000060 NO RMS Displacement 0.076496 0.000040 NO Predicted change in Energy=-4.028074D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.324995 -1.363404 -0.574759 2 13 0 -5.385767 -0.291092 1.966970 3 17 0 -2.754593 -3.390007 -0.746970 4 17 0 -2.828762 -0.244924 -2.300389 5 17 0 -5.546630 -1.188648 -0.167702 6 17 0 -6.055963 1.621671 2.461942 7 35 0 -2.511555 -0.274510 1.506287 8 35 0 -5.916820 -1.953714 3.425957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.443402 0.000000 3 Cl 2.112377 4.887926 0.000000 4 Cl 2.115430 4.975014 3.508584 0.000000 5 Cl 2.265369 2.321273 3.602361 3.581310 0.000000 6 Cl 5.058697 2.086342 6.805371 6.048042 3.882311 7 Br 2.485584 2.910944 3.852603 3.819984 3.584629 8 Br 4.803306 2.274856 5.429175 6.726597 3.692797 6 7 8 6 Cl 0.000000 7 Br 4.131780 0.000000 8 Br 3.705680 4.254490 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 -1.931011 -0.208148 0.239099 2 13 0 1.438953 0.488309 0.362830 3 17 0 -2.636642 -2.167723 -0.113441 4 17 0 -3.472365 1.092764 0.876987 5 17 0 -0.263413 -0.221291 1.772344 6 17 0 2.447800 2.298842 0.601620 7 35 0 -0.638673 0.740468 -1.660405 8 35 0 2.727682 -1.331501 -0.087102 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5290426 0.2495582 0.2260623 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 774.9740258205 Hartrees. 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= 683 LenP2D= 4069. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 8.22D-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= 0.999741 0.021611 0.000688 -0.007108 Ang= 2.61 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) = -2352.39552014 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 683 LenP2D= 4069. 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 0.019800826 -0.000960725 -0.006155962 2 13 0.012637233 -0.007178214 0.000980785 3 17 -0.003347739 0.002095525 0.004832872 4 17 -0.003252989 0.001981454 0.004490136 5 17 -0.006769254 0.007967678 0.008528710 6 17 0.002322700 0.000336293 -0.006854350 7 35 -0.023614758 -0.004086962 -0.004540223 8 35 0.002223980 -0.000155050 -0.001281969 ------------------------------------------------------------------- Cartesian Forces: Max 0.023614758 RMS 0.008043702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017856812 RMS 0.005638424 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -6.76D-03 DEPred=-4.03D-03 R= 1.68D+00 TightC=F SS= 1.41D+00 RLast= 2.40D-01 DXNew= 1.4270D+00 7.1898D-01 Trust test= 1.68D+00 RLast= 2.40D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05459 0.08937 0.11537 0.13555 0.17088 Eigenvalues --- 0.17287 0.17805 0.17924 0.19227 0.19902 Eigenvalues --- 0.21344 0.21567 0.22000 0.22090 0.23255 Eigenvalues --- 1.75657 2.84922 16.69136 RFO step: Lambda=-3.46995723D-03 EMin= 5.45926895D-02 Quartic linear search produced a step of 1.16032. Iteration 1 RMS(Cart)= 0.10496145 RMS(Int)= 0.00316053 Iteration 2 RMS(Cart)= 0.00292050 RMS(Int)= 0.00075569 Iteration 3 RMS(Cart)= 0.00000241 RMS(Int)= 0.00075569 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075569 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99181 -0.00331 -0.03761 0.00332 -0.03429 3.95753 R2 3.99758 -0.00338 -0.03815 0.00311 -0.03504 3.96254 R3 4.28093 0.00794 -0.10417 -0.00732 -0.11156 4.16937 R4 4.69707 -0.00897 -0.12342 -0.01123 -0.13474 4.56233 R5 4.38657 -0.00776 -0.06631 -0.00672 -0.07298 4.31359 R6 3.94262 -0.00206 0.05708 -0.06005 -0.00297 3.93964 R7 5.50089 -0.01786 -0.12938 -0.02778 -0.15707 5.34381 R8 4.29886 -0.00123 -0.00593 -0.01209 -0.01802 4.28084 A1 1.95779 0.00940 0.06094 0.03968 0.10062 2.05841 A2 1.93208 -0.00175 -0.03358 -0.00373 -0.03760 1.89448 A3 1.98251 -0.00041 -0.02074 -0.00027 -0.02143 1.96108 A4 1.91329 -0.00259 -0.03494 -0.00611 -0.04107 1.87223 A5 1.95474 -0.00113 -0.02183 -0.00173 -0.02337 1.93137 A6 1.70793 -0.00583 0.04180 -0.03885 0.00293 1.71086 A7 2.15365 -0.00861 -0.05591 -0.04493 -0.10155 2.05210 A8 1.49582 -0.00005 0.02556 -0.02904 -0.00436 1.49146 A9 1.86609 0.00221 -0.00112 0.02770 0.02688 1.89297 A10 1.92783 -0.00297 -0.02624 -0.00873 -0.03756 1.89027 A11 2.02964 0.00826 0.05780 0.03810 0.09672 2.12637 A12 1.91364 -0.00137 -0.01171 -0.00141 -0.01306 1.90058 A13 1.69825 0.00068 -0.04425 0.03642 -0.00745 1.69080 A14 1.37645 0.00503 -0.02394 0.03069 0.00716 1.38360 D1 1.99546 -0.00536 -0.02106 -0.02802 -0.04876 1.94671 D2 -2.11884 0.00357 0.00843 0.01560 0.02422 -2.09462 D3 -0.08055 -0.00129 -0.00722 -0.00660 -0.01317 -0.09373 D4 -1.97223 0.00650 0.02971 0.03095 0.06050 -1.91173 D5 2.07069 -0.00522 -0.01821 -0.02246 -0.04061 2.03008 D6 0.06491 0.00107 0.00696 0.00484 0.01150 0.07641 D7 2.01840 -0.00396 -0.01932 -0.03221 -0.04884 1.96957 D8 0.06831 0.00124 0.00549 0.00629 0.01114 0.07945 D9 -1.83827 0.00264 0.01028 0.01562 0.02548 -1.81279 D10 -0.06293 -0.00131 -0.00581 -0.00516 -0.01043 -0.07336 D11 -2.22942 0.00849 0.04876 0.05637 0.10407 -2.12536 D12 1.79485 0.00097 0.00182 0.01406 0.01621 1.81106 Item Value Threshold Converged? Maximum Force 0.017857 0.000015 NO RMS Force 0.005638 0.000010 NO Maximum Displacement 0.354310 0.000060 NO RMS Displacement 0.105560 0.000040 NO Predicted change in Energy=-4.982125D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.341087 -1.345000 -0.544422 2 13 0 -5.351425 -0.345107 1.954183 3 17 0 -2.843606 -3.376365 -0.653399 4 17 0 -2.898708 -0.135063 -2.198900 5 17 0 -5.508124 -1.172455 -0.167480 6 17 0 -5.982494 1.615873 2.274449 7 35 0 -2.561142 -0.316497 1.495829 8 35 0 -5.838501 -2.010013 3.411075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.359207 0.000000 3 Cl 2.094232 4.719869 0.000000 4 Cl 2.096888 4.827839 3.591329 0.000000 5 Cl 2.206334 2.282654 3.491847 3.465819 0.000000 6 Cl 4.867221 2.084769 6.583871 5.708447 3.736685 7 Br 2.414282 2.827824 3.749901 3.714551 3.490554 8 Br 4.724963 2.265323 5.230322 6.605273 3.690083 6 7 8 6 Cl 0.000000 7 Br 4.005741 0.000000 8 Br 3.802591 4.156590 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 -1.884235 -0.237202 0.232382 2 13 0 1.385524 0.528157 0.317077 3 17 0 -2.417794 -2.254918 0.059335 4 17 0 -3.385049 1.135648 0.742070 5 17 0 -0.291838 -0.060013 1.749216 6 17 0 2.162479 2.455825 0.480475 7 35 0 -0.624246 0.546306 -1.672165 8 35 0 2.719407 -1.274410 -0.004166 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5304273 0.2670510 0.2375092 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 790.4234807207 Hartrees. 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= 691 LenP2D= 4119. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.78D-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= 0.999012 0.040750 0.003620 -0.017386 Ang= 5.10 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) = -2352.40090380 A.U. after 11 cycles NFock= 11 Conv=0.26D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 691 LenP2D= 4119. 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 0.021373526 -0.001738972 -0.008034911 2 13 0.014561669 -0.002089508 0.000372989 3 17 0.000297212 -0.003006950 0.001199208 4 17 0.000438960 0.002247438 -0.002022075 5 17 -0.021012664 0.004840121 0.005671098 6 17 0.000698970 -0.000686095 -0.003103160 7 35 -0.016846498 0.000409284 0.005236634 8 35 0.000488825 0.000024682 0.000680216 ------------------------------------------------------------------- Cartesian Forces: Max 0.021373526 RMS 0.008115482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020741586 RMS 0.004992582 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 -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 DE= -5.38D-03 DEPred=-4.98D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.50D-01 DXNew= 1.4270D+00 1.0505D+00 Trust test= 1.08D+00 RLast= 3.50D-01 DXMaxT set to 1.05D+00 ITU= 1 1 0 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05905 0.08932 0.10239 0.13504 0.17088 Eigenvalues --- 0.17461 0.17877 0.17947 0.19236 0.20830 Eigenvalues --- 0.21585 0.21789 0.22020 0.22204 0.23233 Eigenvalues --- 1.77707 2.84584 16.65762 RFO step: Lambda=-1.13531378D-03 EMin= 5.90453217D-02 Quartic linear search produced a step of 0.16037. Iteration 1 RMS(Cart)= 0.02902889 RMS(Int)= 0.00064185 Iteration 2 RMS(Cart)= 0.00056360 RMS(Int)= 0.00032219 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00032219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95753 0.00292 -0.00550 0.00974 0.00424 3.96177 R2 3.96254 0.00298 -0.00562 0.00994 0.00432 3.96687 R3 4.16937 0.02074 -0.01789 0.01848 0.00058 4.16994 R4 4.56233 0.00235 -0.02161 0.01990 -0.00174 4.56059 R5 4.31359 -0.00115 -0.01170 0.00975 -0.00194 4.31165 R6 3.93964 -0.00133 -0.00048 0.00026 -0.00022 3.93942 R7 5.34381 -0.01481 -0.02519 0.00505 -0.02012 5.32370 R8 4.28084 0.00031 -0.00289 0.00365 0.00076 4.28160 A1 2.05841 0.00185 0.01614 0.01374 0.02984 2.08825 A2 1.89448 0.00110 -0.00603 0.00143 -0.00494 1.88954 A3 1.96108 0.00020 -0.00344 -0.00133 -0.00517 1.95592 A4 1.87223 0.00136 -0.00659 0.00328 -0.00338 1.86884 A5 1.93137 0.00099 -0.00375 0.00253 -0.00132 1.93005 A6 1.71086 -0.00703 0.00047 -0.02694 -0.02659 1.68427 A7 2.05210 -0.00505 -0.01629 -0.02651 -0.04306 2.00904 A8 1.49146 0.00252 -0.00070 -0.01651 -0.01749 1.47397 A9 1.89297 0.00205 0.00431 0.01709 0.02138 1.91434 A10 1.89027 -0.00155 -0.00602 -0.00348 -0.01062 1.87966 A11 2.12637 0.00248 0.01551 0.01809 0.03379 2.16016 A12 1.90058 -0.00051 -0.00209 0.00005 -0.00188 1.89870 A13 1.69080 -0.00103 -0.00119 0.02385 0.02285 1.71365 A14 1.38360 0.00549 0.00115 0.01944 0.02080 1.40440 D1 1.94671 -0.00268 -0.00782 -0.01406 -0.02161 1.92510 D2 -2.09462 0.00126 0.00388 0.00623 0.01006 -2.08456 D3 -0.09373 -0.00011 -0.00211 -0.00100 -0.00286 -0.09659 D4 -1.91173 0.00251 0.00970 0.01304 0.02254 -1.88919 D5 2.03008 -0.00124 -0.00651 -0.00766 -0.01414 2.01594 D6 0.07641 0.00022 0.00184 0.00041 0.00206 0.07847 D7 1.96957 -0.00046 -0.00783 -0.01342 -0.02014 1.94943 D8 0.07945 0.00042 0.00179 0.00152 0.00311 0.08256 D9 -1.81279 0.00008 0.00409 0.00638 0.01052 -1.80228 D10 -0.07336 -0.00065 -0.00167 -0.00093 -0.00240 -0.07575 D11 -2.12536 0.00398 0.01669 0.03284 0.04918 -2.07618 D12 1.81106 0.00234 0.00260 0.01162 0.01438 1.82544 Item Value Threshold Converged? Maximum Force 0.020742 0.000015 NO RMS Force 0.004993 0.000010 NO Maximum Displacement 0.104569 0.000060 NO RMS Displacement 0.029117 0.000040 NO Predicted change in Energy=-6.967109D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.331552 -1.345793 -0.560199 2 13 0 -5.357684 -0.358880 1.975441 3 17 0 -2.854281 -3.384960 -0.656242 4 17 0 -2.899985 -0.100265 -2.193889 5 17 0 -5.492999 -1.159746 -0.156725 6 17 0 -5.975791 1.617061 2.219114 7 35 0 -2.581212 -0.335044 1.498850 8 35 0 -5.831583 -2.017000 3.444986 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.392444 0.000000 3 Cl 2.096476 4.727572 0.000000 4 Cl 2.099175 4.846698 3.627074 0.000000 5 Cl 2.206640 2.281629 3.487682 3.463562 0.000000 6 Cl 4.847173 2.084653 6.559856 5.646627 3.686239 7 Br 2.413360 2.817179 3.744459 3.713901 3.449574 8 Br 4.768877 2.265724 5.249354 6.638152 3.717775 6 7 8 6 Cl 0.000000 7 Br 3.981539 0.000000 8 Br 3.837963 4.145037 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 -1.904925 -0.248475 0.232140 2 13 0 1.393691 0.540710 0.302857 3 17 0 -2.392599 -2.284799 0.128369 4 17 0 -3.398717 1.155284 0.684448 5 17 0 -0.303913 0.003726 1.729609 6 17 0 2.079014 2.504518 0.442731 7 35 0 -0.612241 0.472493 -1.674030 8 35 0 2.752861 -1.250706 0.025383 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5311018 0.2674539 0.2366968 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 790.5839315119 Hartrees. 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= 690 LenP2D= 4114. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.86D-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= 0.999865 0.015202 0.002104 -0.005877 Ang= 1.88 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) = -2352.40192578 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4114. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.020092665 -0.001238636 -0.006924880 2 13 0.015801200 -0.001502337 -0.001563750 3 17 0.000515850 -0.001868936 0.000309066 4 17 0.000653703 0.000794016 -0.001530031 5 17 -0.022725727 0.003300467 0.004757768 6 17 0.000185796 -0.000993340 -0.001622179 7 35 -0.014685549 0.000771831 0.006300859 8 35 0.000162062 0.000736933 0.000273148 ------------------------------------------------------------------- Cartesian Forces: Max 0.022725727 RMS 0.007971521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021034207 RMS 0.004727821 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 DE= -1.02D-03 DEPred=-6.97D-04 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-01 DXNew= 1.7667D+00 3.2012D-01 Trust test= 1.47D+00 RLast= 1.07D-01 DXMaxT set to 1.05D+00 ITU= 1 1 1 0 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05200 0.08015 0.09093 0.13637 0.17089 Eigenvalues --- 0.17320 0.17517 0.18019 0.19254 0.20329 Eigenvalues --- 0.21531 0.21780 0.21904 0.21985 0.24077 Eigenvalues --- 1.57939 2.77570 16.49544 RFO step: Lambda=-5.43500884D-04 EMin= 5.20038887D-02 Quartic linear search produced a step of 0.96616. Iteration 1 RMS(Cart)= 0.03369271 RMS(Int)= 0.00084254 Iteration 2 RMS(Cart)= 0.00070976 RMS(Int)= 0.00041770 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00041770 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96177 0.00192 0.00410 0.00407 0.00817 3.96994 R2 3.96687 0.00180 0.00417 0.00240 0.00658 3.97344 R3 4.16994 0.02103 0.00056 0.01626 0.01685 4.18679 R4 4.56059 0.00314 -0.00168 0.01767 0.01599 4.57658 R5 4.31165 -0.00071 -0.00187 0.00822 0.00634 4.31800 R6 3.93942 -0.00119 -0.00021 -0.00523 -0.00544 3.93398 R7 5.32370 -0.01414 -0.01944 0.00222 -0.01723 5.30647 R8 4.28160 -0.00040 0.00073 -0.01232 -0.01159 4.27001 A1 2.08825 -0.00011 0.02883 -0.00223 0.02651 2.11476 A2 1.88954 0.00099 -0.00477 0.00004 -0.00536 1.88418 A3 1.95592 -0.00004 -0.00499 -0.00434 -0.00992 1.94600 A4 1.86884 0.00156 -0.00327 0.00466 0.00131 1.87015 A5 1.93005 0.00120 -0.00127 0.00334 0.00196 1.93201 A6 1.68427 -0.00441 -0.02569 -0.00069 -0.02644 1.65783 A7 2.00904 -0.00341 -0.04160 -0.01345 -0.05528 1.95376 A8 1.47397 0.00452 -0.01690 0.00482 -0.01247 1.46150 A9 1.91434 0.00110 0.02065 0.00816 0.02878 1.94313 A10 1.87966 -0.00101 -0.01026 0.00115 -0.01051 1.86915 A11 2.16016 0.00068 0.03265 0.00075 0.03358 2.19374 A12 1.89870 -0.00055 -0.00182 0.00054 -0.00098 1.89772 A13 1.71365 -0.00366 0.02208 -0.00323 0.01911 1.73276 A14 1.40440 0.00355 0.02010 -0.00061 0.01972 1.42412 D1 1.92510 -0.00131 -0.02088 -0.00274 -0.02323 1.90187 D2 -2.08456 0.00031 0.00972 -0.00228 0.00740 -2.07717 D3 -0.09659 0.00030 -0.00276 0.00227 -0.00024 -0.09683 D4 -1.88919 0.00100 0.02177 -0.00012 0.02122 -1.86797 D5 2.01594 0.00002 -0.01367 0.00402 -0.00964 2.00630 D6 0.07847 -0.00006 0.00199 -0.00168 0.00009 0.07856 D7 1.94943 0.00085 -0.01946 0.00125 -0.01680 1.93262 D8 0.08256 0.00002 0.00300 -0.00169 0.00110 0.08366 D9 -1.80228 -0.00096 0.01016 -0.00404 0.00629 -1.79599 D10 -0.07575 -0.00035 -0.00232 0.00150 -0.00058 -0.07634 D11 -2.07618 0.00189 0.04752 0.01411 0.06127 -2.01491 D12 1.82544 0.00228 0.01390 0.01170 0.02577 1.85121 Item Value Threshold Converged? Maximum Force 0.021034 0.000015 NO RMS Force 0.004728 0.000010 NO Maximum Displacement 0.123179 0.000060 NO RMS Displacement 0.033801 0.000040 NO Predicted change in Energy=-6.114020D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.323095 -1.343227 -0.580033 2 13 0 -5.362901 -0.376774 2.002168 3 17 0 -2.864158 -3.391469 -0.666310 4 17 0 -2.894751 -0.063225 -2.192259 5 17 0 -5.486720 -1.145762 -0.145967 6 17 0 -5.970494 1.608566 2.153930 7 35 0 -2.598274 -0.358606 1.510508 8 35 0 -5.824693 -2.014131 3.489299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.429665 0.000000 3 Cl 2.100800 4.738446 0.000000 4 Cl 2.102655 4.876812 3.661511 0.000000 5 Cl 2.215554 2.284985 3.491674 3.475270 0.000000 6 Cl 4.816261 2.081773 6.527131 5.580720 3.620758 7 Br 2.421820 2.808064 3.742659 3.726343 3.421498 8 Br 4.823647 2.259590 5.284971 6.683614 3.752793 6 7 8 6 Cl 0.000000 7 Br 3.956719 0.000000 8 Br 3.863729 4.131120 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 -1.929510 -0.257822 0.234953 2 13 0 1.403244 0.550056 0.286797 3 17 0 -2.373059 -2.311078 0.207246 4 17 0 -3.422390 1.172917 0.616333 5 17 0 -0.314724 0.072198 1.715572 6 17 0 1.982746 2.545925 0.407063 7 35 0 -0.594556 0.387687 -1.679838 8 35 0 2.794776 -1.215069 0.055027 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5325078 0.2666882 0.2356293 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 790.1580814615 Hartrees. 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= 690 LenP2D= 4108. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.94D-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= 0.999835 0.016682 0.002532 -0.006719 Ang= 2.08 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) = -2352.40273655 A.U. after 10 cycles NFock= 10 Conv=0.28D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4108. 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 0.017780419 -0.000751376 -0.004866689 2 13 0.017386875 -0.000553443 -0.005235707 3 17 0.000506309 -0.000116815 -0.000479919 4 17 0.000567377 -0.000808628 -0.000464537 5 17 -0.021969971 0.001591687 0.003987550 6 17 -0.000605833 -0.000024156 0.000193736 7 35 -0.013222122 0.000605187 0.005996771 8 35 -0.000443053 0.000057543 0.000868796 ------------------------------------------------------------------- Cartesian Forces: Max 0.021969971 RMS 0.007598607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019190106 RMS 0.004398903 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 DE= -8.11D-04 DEPred=-6.11D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 1.21D-01 DXNew= 1.7667D+00 3.6246D-01 Trust test= 1.33D+00 RLast= 1.21D-01 DXMaxT set to 1.05D+00 ITU= 1 1 1 1 0 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04505 0.07421 0.09096 0.13718 0.16666 Eigenvalues --- 0.17091 0.17396 0.18206 0.18926 0.20651 Eigenvalues --- 0.21579 0.21722 0.21812 0.21950 0.25269 Eigenvalues --- 1.36905 2.72921 16.35076 RFO step: Lambda=-4.62604736D-04 EMin= 4.50537136D-02 Quartic linear search produced a step of 0.51452. Iteration 1 RMS(Cart)= 0.02278523 RMS(Int)= 0.00031157 Iteration 2 RMS(Cart)= 0.00027634 RMS(Int)= 0.00014205 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00014205 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96994 0.00024 0.00420 0.00162 0.00582 3.97576 R2 3.97344 -0.00002 0.00338 -0.00014 0.00325 3.97669 R3 4.18679 0.01919 0.00867 0.00989 0.01858 4.20537 R4 4.57658 0.00248 0.00822 0.01003 0.01826 4.59484 R5 4.31800 -0.00073 0.00326 0.00420 0.00746 4.32546 R6 3.93398 0.00017 -0.00280 0.00140 -0.00140 3.93259 R7 5.30647 -0.01365 -0.00886 -0.00697 -0.01585 5.29062 R8 4.27001 0.00062 -0.00596 0.01028 0.00431 4.27432 A1 2.11476 -0.00164 0.01364 -0.00370 0.00992 2.12468 A2 1.88418 0.00085 -0.00276 -0.00032 -0.00335 1.88083 A3 1.94600 -0.00007 -0.00510 -0.00445 -0.00976 1.93624 A4 1.87015 0.00147 0.00067 0.00394 0.00461 1.87476 A5 1.93201 0.00124 0.00101 0.00279 0.00379 1.93579 A6 1.65783 -0.00178 -0.01361 0.00401 -0.00959 1.64823 A7 1.95376 -0.00113 -0.02844 -0.00924 -0.03773 1.91602 A8 1.46150 0.00593 -0.00642 0.00832 0.00174 1.46325 A9 1.94313 -0.00006 0.01481 0.00605 0.02089 1.96402 A10 1.86915 -0.00020 -0.00541 0.00181 -0.00405 1.86510 A11 2.19374 -0.00112 0.01728 -0.00224 0.01513 2.20887 A12 1.89772 -0.00079 -0.00050 -0.00035 -0.00082 1.89690 A13 1.73276 -0.00579 0.00983 -0.00839 0.00153 1.73430 A14 1.42412 0.00169 0.01014 -0.00359 0.00663 1.43075 D1 1.90187 0.00008 -0.01195 -0.00060 -0.01242 1.88944 D2 -2.07717 -0.00035 0.00380 -0.00270 0.00111 -2.07605 D3 -0.09683 0.00065 -0.00012 0.00270 0.00261 -0.09422 D4 -1.86797 -0.00039 0.01092 -0.00223 0.00848 -1.85949 D5 2.00630 0.00084 -0.00496 0.00485 -0.00012 2.00618 D6 0.07856 -0.00028 0.00005 -0.00186 -0.00184 0.07672 D7 1.93262 0.00174 -0.00864 0.00303 -0.00514 1.92749 D8 0.08366 -0.00034 0.00056 -0.00214 -0.00163 0.08203 D9 -1.79599 -0.00172 0.00323 -0.00494 -0.00172 -1.79771 D10 -0.07634 -0.00005 -0.00030 0.00180 0.00155 -0.07479 D11 -2.01491 -0.00057 0.03152 0.00908 0.04048 -1.97443 D12 1.85121 0.00178 0.01326 0.01086 0.02415 1.87536 Item Value Threshold Converged? Maximum Force 0.019190 0.000015 NO RMS Force 0.004399 0.000010 NO Maximum Displacement 0.083389 0.000060 NO RMS Displacement 0.022851 0.000040 NO Predicted change in Energy=-3.417794D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.322039 -1.337516 -0.591125 2 13 0 -5.361027 -0.389342 2.015272 3 17 0 -2.870323 -3.390640 -0.674521 4 17 0 -2.886815 -0.042485 -2.191706 5 17 0 -5.492831 -1.137562 -0.143896 6 17 0 -5.967528 1.599106 2.109803 7 35 0 -2.604909 -0.375234 1.523549 8 35 0 -5.819614 -2.010954 3.523960 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.442356 0.000000 3 Cl 2.103881 4.737761 0.000000 4 Cl 2.104373 4.892924 3.675903 0.000000 5 Cl 2.225384 2.288933 3.497923 3.490564 0.000000 6 Cl 4.787209 2.081035 6.499438 5.539728 3.576849 7 Br 2.431483 2.799675 3.740940 3.740764 3.420762 8 Br 4.860589 2.261871 5.313106 6.719004 3.784543 6 7 8 6 Cl 0.000000 7 Br 3.943212 0.000000 8 Br 3.879980 4.124506 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 -1.941853 -0.261517 0.239199 2 13 0 1.401537 0.557137 0.276077 3 17 0 -2.360006 -2.323306 0.261322 4 17 0 -3.443375 1.176017 0.566786 5 17 0 -0.322010 0.118619 1.717014 6 17 0 1.914723 2.571009 0.384100 7 35 0 -0.580980 0.328469 -1.687469 8 35 0 2.826850 -1.187406 0.073316 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5329491 0.2655197 0.2349113 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 789.6563526373 Hartrees. 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= 690 LenP2D= 4104. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.92D-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= 0.999921 0.011352 0.001809 -0.004999 Ang= 1.44 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) = -2352.40326953 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4104. 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 0.016047822 -0.000797523 -0.003420857 2 13 0.017587525 -0.000731113 -0.006332191 3 17 0.000372550 0.001006155 -0.000807817 4 17 0.000340149 -0.001521811 0.000309629 5 17 -0.019763083 0.000608069 0.003860483 6 17 -0.000938765 0.000509662 0.001292935 7 35 -0.013219266 0.000283274 0.004984011 8 35 -0.000426932 0.000643288 0.000113808 ------------------------------------------------------------------- Cartesian Forces: Max 0.019763083 RMS 0.007167921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016914937 RMS 0.004134285 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 13 DE= -5.33D-04 DEPred=-3.42D-04 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 7.77D-02 DXNew= 1.7667D+00 2.3301D-01 Trust test= 1.56D+00 RLast= 7.77D-02 DXMaxT set to 1.05D+00 ITU= 1 1 1 1 1 0 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03757 0.07461 0.09290 0.13766 0.15154 Eigenvalues --- 0.17091 0.17432 0.18386 0.18580 0.21277 Eigenvalues --- 0.21560 0.21714 0.21928 0.22300 0.25420 Eigenvalues --- 0.93555 2.67030 16.15426 RFO step: Lambda=-5.70563838D-04 EMin= 3.75747653D-02 Quartic linear search produced a step of 1.32947. Iteration 1 RMS(Cart)= 0.03289854 RMS(Int)= 0.00052584 Iteration 2 RMS(Cart)= 0.00054919 RMS(Int)= 0.00011587 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00011587 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97576 -0.00087 0.00774 -0.00053 0.00721 3.98297 R2 3.97669 -0.00110 0.00432 -0.00201 0.00231 3.97900 R3 4.20537 0.01691 0.02470 0.00769 0.03240 4.23777 R4 4.59484 0.00137 0.02428 0.00685 0.03113 4.62597 R5 4.32546 -0.00099 0.00992 0.00233 0.01226 4.33772 R6 3.93259 0.00082 -0.00185 0.00324 0.00139 3.93398 R7 5.29062 -0.01362 -0.02108 -0.01592 -0.03702 5.25360 R8 4.27432 -0.00030 0.00573 -0.01223 -0.00650 4.26782 A1 2.12468 -0.00206 0.01319 -0.00679 0.00639 2.13107 A2 1.88083 0.00083 -0.00446 0.00057 -0.00411 1.87672 A3 1.93624 0.00014 -0.01298 -0.00388 -0.01689 1.91934 A4 1.87476 0.00128 0.00613 0.00467 0.01078 1.88554 A5 1.93579 0.00115 0.00504 0.00322 0.00819 1.94399 A6 1.64823 -0.00098 -0.01275 0.00581 -0.00697 1.64126 A7 1.91602 0.00057 -0.05017 -0.00261 -0.05280 1.86322 A8 1.46325 0.00591 0.00231 0.01093 0.01312 1.47637 A9 1.96402 -0.00085 0.02777 0.00338 0.03123 1.99525 A10 1.86510 0.00038 -0.00538 0.00441 -0.00093 1.86417 A11 2.20887 -0.00205 0.02011 -0.00784 0.01236 2.22123 A12 1.89690 -0.00092 -0.00109 -0.00065 -0.00208 1.89482 A13 1.73430 -0.00602 0.00204 -0.01161 -0.00945 1.72485 A14 1.43075 0.00117 0.00881 -0.00462 0.00417 1.43492 D1 1.88944 0.00075 -0.01652 0.00213 -0.01439 1.87505 D2 -2.07605 -0.00035 0.00148 -0.00273 -0.00130 -2.07735 D3 -0.09422 0.00080 0.00347 0.00394 0.00722 -0.08700 D4 -1.85949 -0.00091 0.01127 -0.00502 0.00605 -1.85343 D5 2.00618 0.00082 -0.00016 0.00564 0.00548 2.01166 D6 0.07672 -0.00041 -0.00245 -0.00273 -0.00511 0.07161 D7 1.92749 0.00192 -0.00683 0.00528 -0.00153 1.92596 D8 0.08203 -0.00051 -0.00217 -0.00319 -0.00529 0.07673 D9 -1.79771 -0.00186 -0.00229 -0.00693 -0.00959 -1.80731 D10 -0.07479 0.00012 0.00205 0.00269 0.00469 -0.07010 D11 -1.97443 -0.00215 0.05382 0.00237 0.05610 -1.91832 D12 1.87536 0.00110 0.03211 0.00976 0.04184 1.91720 Item Value Threshold Converged? Maximum Force 0.016915 0.000015 NO RMS Force 0.004134 0.000010 NO Maximum Displacement 0.113248 0.000060 NO RMS Displacement 0.033049 0.000040 NO Predicted change in Energy=-5.473887D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.325796 -1.326153 -0.603881 2 13 0 -5.351876 -0.409508 2.029056 3 17 0 -2.878194 -3.384086 -0.687267 4 17 0 -2.871637 -0.017113 -2.189341 5 17 0 -5.511952 -1.128519 -0.144962 6 17 0 -5.964759 1.579891 2.049874 7 35 0 -2.613693 -0.402198 1.548258 8 35 0 -5.807181 -1.996940 3.569599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.446389 0.000000 3 Cl 2.107698 4.727116 0.000000 4 Cl 2.105595 4.909220 3.686838 0.000000 5 Cl 2.242531 2.295421 3.509752 3.519372 0.000000 6 Cl 4.738316 2.081770 6.454448 5.485324 3.515370 7 Br 2.447956 2.780084 3.736200 3.766228 3.434304 8 Br 4.901547 2.258432 5.350145 6.760365 3.826131 6 7 8 6 Cl 0.000000 7 Br 3.925549 0.000000 8 Br 3.889487 4.102120 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 -1.954752 -0.258378 0.246868 2 13 0 1.392789 0.561020 0.259228 3 17 0 -2.348845 -2.326682 0.342772 4 17 0 -3.471661 1.182059 0.486993 5 17 0 -0.331566 0.189272 1.728023 6 17 0 1.826606 2.595258 0.345507 7 35 0 -0.553972 0.236485 -1.698747 8 35 0 2.863642 -1.145422 0.100597 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5347280 0.2640220 0.2346005 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 789.2302548949 Hartrees. 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= 690 LenP2D= 4104. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.79D-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= 0.999822 0.017618 0.002904 -0.006080 Ang= 2.16 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) = -2352.40405362 A.U. after 10 cycles NFock= 10 Conv=0.29D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4104. 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 0.013366964 -0.001240325 -0.001422356 2 13 0.017535912 0.000791332 -0.008487934 3 17 0.000113265 0.002305040 -0.001096902 4 17 -0.000090718 -0.002067678 0.001302787 5 17 -0.015193911 -0.000704705 0.003765743 6 17 -0.001145795 0.001112609 0.002685941 7 35 -0.013829464 -0.000145141 0.002962787 8 35 -0.000756253 -0.000051132 0.000289934 ------------------------------------------------------------------- Cartesian Forces: Max 0.017535912 RMS 0.006554057 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013634433 RMS 0.003758530 Search for a local minimum. Step number 14 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 10 11 12 13 14 DE= -7.84D-04 DEPred=-5.47D-04 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 1.18D-01 DXNew= 1.7667D+00 3.5258D-01 Trust test= 1.43D+00 RLast= 1.18D-01 DXMaxT set to 1.05D+00 ITU= 1 1 1 1 1 1 0 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03452 0.07599 0.09288 0.13297 0.14351 Eigenvalues --- 0.17091 0.17529 0.18386 0.18463 0.21318 Eigenvalues --- 0.21525 0.21691 0.21924 0.23546 0.23964 Eigenvalues --- 0.71375 2.64957 16.05846 RFO step: Lambda=-6.56422425D-04 EMin= 3.45221487D-02 Quartic linear search produced a step of 0.77473. Iteration 1 RMS(Cart)= 0.02785789 RMS(Int)= 0.00038388 Iteration 2 RMS(Cart)= 0.00039059 RMS(Int)= 0.00020226 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00020226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98297 -0.00218 0.00559 -0.00272 0.00287 3.98584 R2 3.97900 -0.00229 0.00179 -0.00393 -0.00214 3.97686 R3 4.23777 0.01287 0.02510 0.00317 0.02828 4.26605 R4 4.62597 -0.00055 0.02412 0.00111 0.02518 4.65114 R5 4.33772 -0.00127 0.00950 -0.00069 0.00887 4.34659 R6 3.93398 0.00143 0.00108 0.00363 0.00470 3.93868 R7 5.25360 -0.01363 -0.02868 -0.02562 -0.05432 5.19928 R8 4.26782 0.00039 -0.00504 0.01102 0.00598 4.27380 A1 2.13107 -0.00212 0.00495 -0.00726 -0.00233 2.12875 A2 1.87672 0.00085 -0.00318 0.00098 -0.00229 1.87443 A3 1.91934 0.00062 -0.01309 -0.00278 -0.01576 1.90359 A4 1.88554 0.00089 0.00835 0.00415 0.01245 1.89798 A5 1.94399 0.00091 0.00635 0.00266 0.00883 1.95281 A6 1.64126 -0.00077 -0.00540 0.00594 0.00041 1.64167 A7 1.86322 0.00305 -0.04090 0.00309 -0.03790 1.82532 A8 1.47637 0.00493 0.01017 0.01159 0.02173 1.49810 A9 1.99525 -0.00193 0.02420 0.00067 0.02488 2.02013 A10 1.86417 0.00099 -0.00072 0.00514 0.00484 1.86902 A11 2.22123 -0.00306 0.00957 -0.01092 -0.00130 2.21993 A12 1.89482 -0.00092 -0.00161 -0.00062 -0.00286 1.89196 A13 1.72485 -0.00521 -0.00732 -0.01268 -0.01982 1.70503 A14 1.43492 0.00114 0.00323 -0.00432 -0.00123 1.43369 D1 1.87505 0.00147 -0.01115 0.00379 -0.00750 1.86755 D2 -2.07735 0.00004 -0.00100 -0.00174 -0.00289 -2.08024 D3 -0.08700 0.00092 0.00560 0.00435 0.00964 -0.07736 D4 -1.85343 -0.00128 0.00469 -0.00599 -0.00139 -1.85482 D5 2.01166 0.00030 0.00424 0.00476 0.00901 2.02067 D6 0.07161 -0.00054 -0.00396 -0.00306 -0.00693 0.06468 D7 1.92596 0.00176 -0.00118 0.00509 0.00352 1.92948 D8 0.07673 -0.00065 -0.00410 -0.00356 -0.00753 0.06920 D9 -1.80731 -0.00174 -0.00743 -0.00806 -0.01609 -1.82339 D10 -0.07010 0.00033 0.00364 0.00303 0.00661 -0.06349 D11 -1.91832 -0.00426 0.04347 -0.00346 0.03989 -1.87843 D12 1.91720 -0.00015 0.03242 0.00749 0.03988 1.95708 Item Value Threshold Converged? Maximum Force 0.013634 0.000015 NO RMS Force 0.003759 0.000010 NO Maximum Displacement 0.083888 0.000060 NO RMS Displacement 0.027975 0.000040 NO Predicted change in Energy=-5.178190D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.334216 -1.313948 -0.610730 2 13 0 -5.336276 -0.425878 2.031192 3 17 0 -2.883111 -3.372552 -0.697045 4 17 0 -2.856265 -0.001610 -2.184926 5 17 0 -5.536289 -1.124191 -0.151212 6 17 0 -5.961710 1.562163 2.005483 7 35 0 -2.623530 -0.425912 1.571976 8 35 0 -5.793690 -1.982699 3.606598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.431715 0.000000 3 Cl 2.109217 4.705760 0.000000 4 Cl 2.104462 4.909797 3.684801 0.000000 5 Cl 2.257496 2.300115 3.520286 3.546647 0.000000 6 Cl 4.692581 2.084259 6.413489 5.445062 3.471140 7 Br 2.461278 2.751340 3.728072 3.787943 3.455594 8 Br 4.927687 2.261598 5.378151 6.789325 3.863215 6 7 8 6 Cl 0.000000 7 Br 3.909452 0.000000 8 Br 3.893308 4.075928 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 -1.960323 -0.250281 0.253302 2 13 0 1.373577 0.563169 0.244440 3 17 0 -2.342904 -2.318620 0.409508 4 17 0 -3.494195 1.181705 0.412713 5 17 0 -0.341666 0.251273 1.744838 6 17 0 1.758967 2.610559 0.306115 7 35 0 -0.525305 0.156364 -1.704568 8 35 0 2.889999 -1.110396 0.124151 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5369404 0.2630150 0.2347611 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 789.2867539552 Hartrees. 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= 689 LenP2D= 4101. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.58D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999865 0.015533 0.002790 -0.004623 Ang= 1.88 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) = -2352.40485875 A.U. after 10 cycles NFock= 10 Conv=0.27D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 689 LenP2D= 4101. 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 0.011170401 -0.002079214 -0.000181263 2 13 0.016441389 0.001561707 -0.008397336 3 17 -0.000107078 0.002792674 -0.001166494 4 17 -0.000447367 -0.001858890 0.001753656 5 17 -0.010711698 -0.001628893 0.003782148 6 17 -0.001037500 0.001264089 0.003587501 7 35 -0.014578827 -0.000277360 0.001189508 8 35 -0.000729321 0.000225886 -0.000567721 ------------------------------------------------------------------- Cartesian Forces: Max 0.016441389 RMS 0.005952911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013522683 RMS 0.003508608 Search for a local minimum. Step number 15 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 10 11 12 13 14 15 DE= -8.05D-04 DEPred=-5.18D-04 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 1.7667D+00 3.2620D-01 Trust test= 1.55D+00 RLast= 1.09D-01 DXMaxT set to 1.05D+00 ITU= 1 1 1 1 1 1 1 0 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02955 0.07503 0.09254 0.11393 0.14336 Eigenvalues --- 0.17092 0.17681 0.18166 0.18510 0.21125 Eigenvalues --- 0.21498 0.21616 0.21748 0.22474 0.25338 Eigenvalues --- 0.52814 2.63816 15.98701 RFO step: Lambda=-8.97660331D-04 EMin= 2.95466930D-02 Quartic linear search produced a step of 1.27732. Iteration 1 RMS(Cart)= 0.03547718 RMS(Int)= 0.00074931 Iteration 2 RMS(Cart)= 0.00066149 RMS(Int)= 0.00047840 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00047840 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98584 -0.00270 0.00367 -0.00401 -0.00034 3.98550 R2 3.97686 -0.00257 -0.00273 -0.00420 -0.00694 3.96992 R3 4.26605 0.00935 0.03612 0.00116 0.03726 4.30331 R4 4.65114 -0.00191 0.03216 -0.00200 0.02994 4.68108 R5 4.34659 -0.00133 0.01133 -0.00237 0.00920 4.35579 R6 3.93868 0.00147 0.00601 0.00398 0.00999 3.94867 R7 5.19928 -0.01352 -0.06938 -0.03568 -0.10504 5.09424 R8 4.27380 -0.00040 0.00764 -0.00740 0.00024 4.27404 A1 2.12875 -0.00167 -0.00297 -0.00909 -0.01214 2.11661 A2 1.87443 0.00089 -0.00292 0.00238 -0.00051 1.87393 A3 1.90359 0.00114 -0.02013 -0.00052 -0.02026 1.88332 A4 1.89798 0.00054 0.01590 0.00431 0.02010 1.91808 A5 1.95281 0.00063 0.01127 0.00234 0.01310 1.96591 A6 1.64167 -0.00148 0.00052 0.00423 0.00422 1.64589 A7 1.82532 0.00492 -0.04841 0.01320 -0.03564 1.78968 A8 1.49810 0.00335 0.02776 0.01165 0.03955 1.53765 A9 2.02013 -0.00278 0.03178 -0.00465 0.02688 2.04701 A10 1.86902 0.00120 0.00619 0.00731 0.01442 1.88344 A11 2.21993 -0.00350 -0.00166 -0.01690 -0.01858 2.20135 A12 1.89196 -0.00062 -0.00365 0.00045 -0.00460 1.88736 A13 1.70503 -0.00356 -0.02531 -0.01253 -0.03729 1.66775 A14 1.43369 0.00178 -0.00157 -0.00274 -0.00477 1.42892 D1 1.86755 0.00180 -0.00958 0.00687 -0.00313 1.86442 D2 -2.08024 0.00073 -0.00369 0.00016 -0.00395 -2.08419 D3 -0.07736 0.00094 0.01231 0.00542 0.01705 -0.06031 D4 -1.85482 -0.00123 -0.00178 -0.00811 -0.00988 -1.86470 D5 2.02067 -0.00055 0.01151 0.00329 0.01476 2.03544 D6 0.06468 -0.00062 -0.00885 -0.00398 -0.01284 0.05184 D7 1.92948 0.00139 0.00450 0.00601 0.00958 1.93906 D8 0.06920 -0.00070 -0.00962 -0.00448 -0.01391 0.05529 D9 -1.82339 -0.00140 -0.02055 -0.01023 -0.03198 -1.85538 D10 -0.06349 0.00046 0.00844 0.00393 0.01239 -0.05110 D11 -1.87843 -0.00569 0.05096 -0.01337 0.03716 -1.84126 D12 1.95708 -0.00141 0.05094 0.00295 0.05394 2.01101 Item Value Threshold Converged? Maximum Force 0.013523 0.000015 NO RMS Force 0.003509 0.000010 NO Maximum Displacement 0.077404 0.000060 NO RMS Displacement 0.035613 0.000040 NO Predicted change in Energy=-8.301783D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.350296 -1.297723 -0.615292 2 13 0 -5.306827 -0.445849 2.023100 3 17 0 -2.884186 -3.352452 -0.709407 4 17 0 -2.834683 0.010122 -2.176384 5 17 0 -5.575476 -1.125481 -0.162964 6 17 0 -5.957984 1.538782 1.964522 7 35 0 -2.643683 -0.457381 1.605215 8 35 0 -5.771951 -1.954645 3.642545 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.393349 0.000000 3 Cl 2.109035 4.667346 0.000000 4 Cl 2.100791 4.894392 3.668975 0.000000 5 Cl 2.277213 2.304984 3.535681 3.585444 0.000000 6 Cl 4.636943 2.089545 6.365713 5.407302 3.430861 7 Br 2.477121 2.695755 3.714399 3.815171 3.488299 8 Br 4.942180 2.261727 5.406713 6.807922 3.899746 6 7 8 6 Cl 0.000000 7 Br 3.885661 0.000000 8 Br 3.880000 4.022261 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 -1.962518 -0.229500 0.259802 2 13 0 1.338102 0.557564 0.224356 3 17 0 -2.350549 -2.290185 0.485718 4 17 0 -3.515162 1.184690 0.311648 5 17 0 -0.354446 0.329233 1.772290 6 17 0 1.698979 2.615586 0.246890 7 35 0 -0.478512 0.055369 -1.703029 8 35 0 2.906438 -1.070607 0.155162 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5418901 0.2626046 0.2358547 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 789.9572778042 Hartrees. 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= 689 LenP2D= 4107. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.20D-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= 0.999784 0.020049 0.004107 -0.003519 Ang= 2.38 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) = -2352.40606630 A.U. after 10 cycles NFock= 10 Conv=0.34D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 689 LenP2D= 4107. 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 0.008349974 -0.003564176 0.000741430 2 13 0.013913902 0.003786701 -0.007693162 3 17 -0.000407045 0.002704398 -0.001033334 4 17 -0.000870971 -0.000861947 0.001917424 5 17 -0.004504316 -0.002433769 0.003762730 6 17 -0.000504449 0.001037185 0.004156981 7 35 -0.015003662 -0.000113855 -0.001130291 8 35 -0.000973433 -0.000554537 -0.000721777 ------------------------------------------------------------------- Cartesian Forces: Max 0.015003662 RMS 0.005208080 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012634224 RMS 0.003297233 Search for a local minimum. Step number 16 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 10 11 12 13 14 15 16 DE= -1.21D-03 DEPred=-8.30D-04 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 1.64D-01 DXNew= 1.7667D+00 4.9107D-01 Trust test= 1.45D+00 RLast= 1.64D-01 DXMaxT set to 1.05D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02592 0.06843 0.09219 0.09661 0.14470 Eigenvalues --- 0.17092 0.17746 0.18156 0.18533 0.20375 Eigenvalues --- 0.21229 0.21497 0.21757 0.22137 0.26047 Eigenvalues --- 0.46418 2.63224 15.95644 RFO step: Lambda=-1.05876432D-03 EMin= 2.59163158D-02 Quartic linear search produced a step of 0.83284. Iteration 1 RMS(Cart)= 0.02823753 RMS(Int)= 0.00066507 Iteration 2 RMS(Cart)= 0.00045391 RMS(Int)= 0.00048849 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00048849 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98550 -0.00268 -0.00029 -0.00564 -0.00593 3.97957 R2 3.96992 -0.00218 -0.00578 -0.00433 -0.01011 3.95981 R3 4.30331 0.00478 0.03103 -0.00291 0.02805 4.33136 R4 4.68108 -0.00318 0.02493 -0.00651 0.01808 4.69916 R5 4.35579 -0.00121 0.00766 -0.00426 0.00375 4.35954 R6 3.94867 0.00103 0.00832 0.00304 0.01136 3.96002 R7 5.09424 -0.01263 -0.08748 -0.03687 -0.12428 4.96996 R8 4.27404 0.00005 0.00020 0.00924 0.00944 4.28349 A1 2.11661 -0.00052 -0.01011 -0.00959 -0.01979 2.09682 A2 1.87393 0.00089 -0.00042 0.00394 0.00355 1.87748 A3 1.88332 0.00186 -0.01687 0.00378 -0.01265 1.87068 A4 1.91808 0.00005 0.01674 0.00273 0.01946 1.93754 A5 1.96591 0.00020 0.01091 0.00070 0.01106 1.97697 A6 1.64589 -0.00306 0.00351 0.00136 0.00408 1.64997 A7 1.78968 0.00662 -0.02968 0.02515 -0.00531 1.78437 A8 1.53765 0.00056 0.03294 0.00818 0.04136 1.57902 A9 2.04701 -0.00368 0.02239 -0.01278 0.00901 2.05602 A10 1.88344 0.00089 0.01201 0.00729 0.01969 1.90313 A11 2.20135 -0.00333 -0.01547 -0.02061 -0.03618 2.16517 A12 1.88736 0.00030 -0.00383 0.00308 -0.00205 1.88531 A13 1.66775 -0.00059 -0.03105 -0.00874 -0.03906 1.62868 A14 1.42892 0.00316 -0.00397 -0.00034 -0.00491 1.42402 D1 1.86442 0.00187 -0.00261 0.01019 0.00709 1.87151 D2 -2.08419 0.00193 -0.00329 0.00283 -0.00094 -2.08513 D3 -0.06031 0.00082 0.01420 0.00490 0.01840 -0.04191 D4 -1.86470 -0.00079 -0.00823 -0.00930 -0.01753 -1.88223 D5 2.03544 -0.00200 0.01230 0.00005 0.01217 2.04761 D6 0.05184 -0.00061 -0.01069 -0.00384 -0.01474 0.03710 D7 1.93906 0.00065 0.00798 0.00604 0.01351 1.95257 D8 0.05529 -0.00064 -0.01158 -0.00419 -0.01579 0.03950 D9 -1.85538 -0.00074 -0.02664 -0.01018 -0.03783 -1.89321 D10 -0.05110 0.00052 0.01032 0.00379 0.01436 -0.03674 D11 -1.84126 -0.00665 0.03095 -0.02559 0.00466 -1.83661 D12 2.01101 -0.00315 0.04492 -0.00646 0.03875 2.04976 Item Value Threshold Converged? Maximum Force 0.012634 0.000015 NO RMS Force 0.003297 0.000010 NO Maximum Displacement 0.066835 0.000060 NO RMS Displacement 0.028282 0.000040 NO Predicted change in Energy=-8.721106D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.366615 -1.287369 -0.615671 2 13 0 -5.273653 -0.455765 2.003323 3 17 0 -2.874869 -3.332389 -0.719990 4 17 0 -2.817584 0.007337 -2.169110 5 17 0 -5.610844 -1.136945 -0.174844 6 17 0 -5.953679 1.525894 1.959292 7 35 0 -2.670362 -0.478061 1.630188 8 35 0 -5.757481 -1.927329 3.658147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.344770 0.000000 3 Cl 2.105897 4.630935 0.000000 4 Cl 2.095441 4.863737 3.641016 0.000000 5 Cl 2.292056 2.306970 3.550031 3.617842 0.000000 6 Cl 4.608447 2.095554 6.345119 5.402297 3.429691 7 Br 2.486690 2.629991 3.703018 3.833008 3.512649 8 Br 4.938756 2.266723 5.426945 6.807558 3.916379 6 7 8 6 Cl 0.000000 7 Br 3.860611 0.000000 8 Br 3.853486 3.967783 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 -1.961118 -0.206578 0.261526 2 13 0 1.297368 0.546459 0.209657 3 17 0 -2.377135 -2.255655 0.512555 4 17 0 -3.523547 1.189606 0.242521 5 17 0 -0.363438 0.368794 1.800969 6 17 0 1.689929 2.604911 0.205273 7 35 0 -0.435650 -0.000592 -1.691458 8 35 0 2.903935 -1.052225 0.175236 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5478556 0.2628651 0.2371500 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 790.7899254363 Hartrees. 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= 689 LenP2D= 4113. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.82D-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= 0.999929 0.011318 0.003621 0.000239 Ang= 1.36 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) = -2352.40733115 A.U. after 10 cycles NFock= 10 Conv=0.33D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 689 LenP2D= 4113. 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 0.006135649 -0.004937881 0.000668269 2 13 0.009702590 0.005042812 -0.004606601 3 17 -0.000620866 0.001700569 -0.000637601 4 17 -0.001102503 0.000754901 0.001520757 5 17 0.000376051 -0.002262824 0.003810593 6 17 0.000334233 0.000214733 0.003558621 7 35 -0.013911989 0.000278223 -0.002852764 8 35 -0.000913165 -0.000790533 -0.001461273 ------------------------------------------------------------------- Cartesian Forces: Max 0.013911989 RMS 0.004325341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010527668 RMS 0.003130238 Search for a local minimum. Step number 17 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 12 13 14 15 16 17 DE= -1.26D-03 DEPred=-8.72D-04 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 1.67D-01 DXNew= 1.7667D+00 4.9962D-01 Trust test= 1.45D+00 RLast= 1.67D-01 DXMaxT set to 1.05D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02403 0.06085 0.08812 0.09493 0.14564 Eigenvalues --- 0.17093 0.17563 0.18471 0.18652 0.19939 Eigenvalues --- 0.21043 0.21494 0.21801 0.22062 0.25928 Eigenvalues --- 0.42927 2.62455 15.93390 RFO step: Lambda=-9.52841539D-04 EMin= 2.40251474D-02 Quartic linear search produced a step of 0.79375. Iteration 1 RMS(Cart)= 0.02377780 RMS(Int)= 0.00050170 Iteration 2 RMS(Cart)= 0.00038193 RMS(Int)= 0.00036804 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00036804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97957 -0.00176 -0.00471 -0.00468 -0.00939 3.97018 R2 3.95981 -0.00095 -0.00802 -0.00190 -0.00993 3.94988 R3 4.33136 0.00146 0.02226 -0.00585 0.01633 4.34769 R4 4.69916 -0.00348 0.01435 -0.00947 0.00459 4.70375 R5 4.35954 -0.00114 0.00298 -0.00541 -0.00214 4.35740 R6 3.96002 0.00002 0.00901 -0.00037 0.00865 3.96867 R7 4.96996 -0.01053 -0.09864 -0.03249 -0.13103 4.83893 R8 4.28349 -0.00036 0.00749 -0.00240 0.00509 4.28858 A1 2.09682 0.00105 -0.01571 0.00050 -0.01527 2.08155 A2 1.87748 0.00079 0.00282 0.00309 0.00584 1.88332 A3 1.87068 0.00235 -0.01004 0.00663 -0.00306 1.86762 A4 1.93754 -0.00047 0.01545 -0.00146 0.01416 1.95170 A5 1.97697 -0.00028 0.00878 -0.00225 0.00626 1.98323 A6 1.64997 -0.00466 0.00324 -0.00817 -0.00559 1.64438 A7 1.78437 0.00650 -0.00422 0.02083 0.01579 1.80016 A8 1.57902 -0.00219 0.03283 -0.00252 0.03050 1.60952 A9 2.05602 -0.00403 0.00715 -0.01522 -0.00874 2.04727 A10 1.90313 0.00015 0.01563 0.00242 0.01762 1.92075 A11 2.16517 -0.00202 -0.02872 -0.00958 -0.03843 2.12675 A12 1.88531 0.00154 -0.00163 0.00640 0.00425 1.88956 A13 1.62868 0.00235 -0.03100 0.00298 -0.02751 1.60118 A14 1.42402 0.00453 -0.00390 0.00784 0.00350 1.42751 D1 1.87151 0.00144 0.00563 0.00669 0.01193 1.88344 D2 -2.08513 0.00312 -0.00075 0.00874 0.00773 -2.07740 D3 -0.04191 0.00047 0.01461 0.00198 0.01610 -0.02581 D4 -1.88223 -0.00002 -0.01391 -0.00327 -0.01727 -1.89950 D5 2.04761 -0.00338 0.00966 -0.00809 0.00130 2.04891 D6 0.03710 -0.00038 -0.01170 -0.00160 -0.01363 0.02347 D7 1.95257 -0.00017 0.01072 0.00203 0.01301 1.96558 D8 0.03950 -0.00038 -0.01253 -0.00166 -0.01447 0.02504 D9 -1.89321 -0.00006 -0.03003 -0.00442 -0.03472 -1.92793 D10 -0.03674 0.00034 0.01139 0.00157 0.01337 -0.02337 D11 -1.83661 -0.00579 0.00370 -0.01986 -0.01680 -1.85341 D12 2.04976 -0.00450 0.03075 -0.01442 0.01680 2.06656 Item Value Threshold Converged? Maximum Force 0.010528 0.000015 NO RMS Force 0.003130 0.000010 NO Maximum Displacement 0.065980 0.000060 NO RMS Displacement 0.023815 0.000040 NO Predicted change in Energy=-8.505116D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.377134 -1.286444 -0.616670 2 13 0 -5.242960 -0.455686 1.983508 3 17 0 -2.857891 -3.319117 -0.728617 4 17 0 -2.809902 -0.000279 -2.163572 5 17 0 -5.631992 -1.155431 -0.178875 6 17 0 -5.945900 1.523304 1.978730 7 35 0 -2.705277 -0.486785 1.642725 8 35 0 -5.754031 -1.904188 3.654107 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.306416 0.000000 3 Cl 2.100929 4.609057 0.000000 4 Cl 2.090187 4.829641 3.616086 0.000000 5 Cl 2.300698 2.305838 3.560813 3.638349 0.000000 6 Cl 4.607531 2.100130 6.349375 5.414282 3.453899 7 Br 2.489119 2.560651 3.697115 3.838689 3.511549 8 Br 4.926538 2.269417 5.440397 6.792507 3.907337 6 7 8 6 Cl 0.000000 7 Br 3.828184 0.000000 8 Br 3.819869 3.917856 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 -1.962351 -0.191512 0.258074 2 13 0 1.263423 0.531940 0.199925 3 17 0 -2.415024 -2.230658 0.483627 4 17 0 -3.519446 1.202260 0.216412 5 17 0 -0.366065 0.355902 1.821858 6 17 0 1.715852 2.582758 0.198236 7 35 0 -0.401222 -0.001399 -1.671289 8 35 0 2.887670 -1.052887 0.179968 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550257 0.2639210 0.2383950 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 791.7861433321 Hartrees. 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= 689 LenP2D= 4116. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.52D-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= 0.999991 -0.000362 0.002817 0.003017 Ang= -0.47 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) = -2352.40851021 A.U. after 10 cycles NFock= 10 Conv=0.30D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 689 LenP2D= 4116. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.004078442 -0.005591141 0.000232010 2 13 0.004572444 0.005882760 -0.001423274 3 17 -0.000567757 0.000256163 -0.000250663 4 17 -0.001063789 0.002253660 0.000819647 5 17 0.003087222 -0.001601449 0.003339333 6 17 0.000992744 -0.000498525 0.002300303 7 35 -0.010200315 0.000718405 -0.003557219 8 35 -0.000898992 -0.001419874 -0.001460138 ------------------------------------------------------------------- Cartesian Forces: Max 0.010200315 RMS 0.003321434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006689256 RMS 0.002835973 Search for a local minimum. Step number 18 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 14 15 16 17 18 DE= -1.18D-03 DEPred=-8.51D-04 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 1.59D-01 DXNew= 1.7667D+00 4.7814D-01 Trust test= 1.39D+00 RLast= 1.59D-01 DXMaxT set to 1.05D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02790 0.05222 0.08581 0.09499 0.14567 Eigenvalues --- 0.17080 0.17157 0.18515 0.18878 0.19706 Eigenvalues --- 0.20927 0.21531 0.21799 0.22002 0.25649 Eigenvalues --- 0.37070 2.61570 15.91470 RFO step: Lambda=-8.53523262D-04 EMin= 2.79010796D-02 Quartic linear search produced a step of 0.66790. Iteration 1 RMS(Cart)= 0.02443506 RMS(Int)= 0.00037709 Iteration 2 RMS(Cart)= 0.00035970 RMS(Int)= 0.00020720 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00020720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97018 -0.00037 -0.00627 -0.00242 -0.00869 3.96149 R2 3.94988 0.00049 -0.00663 0.00094 -0.00570 3.94419 R3 4.34769 -0.00043 0.01091 -0.00651 0.00435 4.35204 R4 4.70375 -0.00275 0.00306 -0.00764 -0.00468 4.69908 R5 4.35740 -0.00087 -0.00143 -0.00329 -0.00463 4.35277 R6 3.96867 -0.00081 0.00578 -0.00249 0.00328 3.97196 R7 4.83893 -0.00669 -0.08752 -0.00466 -0.09212 4.74681 R8 4.28858 0.00003 0.00340 0.00442 0.00782 4.29640 A1 2.08155 0.00229 -0.01020 0.00358 -0.00665 2.07490 A2 1.88332 0.00073 0.00390 0.00420 0.00804 1.89136 A3 1.86762 0.00241 -0.00204 0.01075 0.00886 1.87648 A4 1.95170 -0.00097 0.00946 -0.00544 0.00414 1.95584 A5 1.98323 -0.00085 0.00418 -0.00536 -0.00122 1.98201 A6 1.64438 -0.00512 -0.00373 -0.01011 -0.01406 1.63032 A7 1.80016 0.00516 0.01055 0.02528 0.03544 1.83560 A8 1.60952 -0.00393 0.02037 -0.01124 0.00912 1.61863 A9 2.04727 -0.00387 -0.00584 -0.02055 -0.02669 2.02058 A10 1.92075 -0.00043 0.01177 -0.00046 0.01072 1.93147 A11 2.12675 -0.00034 -0.02566 -0.00361 -0.02928 2.09747 A12 1.88956 0.00242 0.00284 0.00851 0.01137 1.90093 A13 1.60118 0.00412 -0.01837 0.01142 -0.00684 1.59434 A14 1.42751 0.00493 0.00234 0.00987 0.01212 1.43963 D1 1.88344 0.00088 0.00797 0.00713 0.01492 1.89835 D2 -2.07740 0.00379 0.00517 0.01109 0.01621 -2.06119 D3 -0.02581 0.00004 0.01076 -0.00143 0.00916 -0.01665 D4 -1.89950 0.00054 -0.01153 -0.00168 -0.01327 -1.91277 D5 2.04891 -0.00407 0.00087 -0.01176 -0.01104 2.03787 D6 0.02347 -0.00003 -0.00910 0.00127 -0.00807 0.01539 D7 1.96558 -0.00083 0.00869 0.00126 0.01046 1.97604 D8 0.02504 -0.00002 -0.00966 0.00138 -0.00857 0.01647 D9 -1.92793 0.00041 -0.02319 0.00313 -0.01998 -1.94791 D10 -0.02337 0.00002 0.00893 -0.00125 0.00799 -0.01538 D11 -1.85341 -0.00393 -0.01122 -0.02396 -0.03547 -1.88887 D12 2.06656 -0.00517 0.01122 -0.02595 -0.01445 2.05211 Item Value Threshold Converged? Maximum Force 0.006689 0.000015 NO RMS Force 0.002836 0.000010 NO Maximum Displacement 0.080891 0.000060 NO RMS Displacement 0.024454 0.000040 NO Predicted change in Energy=-7.133121D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.377315 -1.297238 -0.619801 2 13 0 -5.225006 -0.441955 1.971282 3 17 0 -2.834690 -3.318823 -0.735366 4 17 0 -2.813501 -0.012150 -2.164778 5 17 0 -5.633401 -1.175806 -0.173544 6 17 0 -5.938059 1.534628 2.021536 7 35 0 -2.735492 -0.478056 1.638606 8 35 0 -5.767623 -1.895226 3.633400 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.295328 0.000000 3 Cl 2.096330 4.616917 0.000000 4 Cl 2.087173 4.806982 3.602465 0.000000 5 Cl 2.303002 2.303389 3.569447 3.642931 0.000000 6 Cl 4.642579 2.101869 6.386501 5.447991 3.501092 7 Br 2.486645 2.511903 3.703450 3.832608 3.488355 8 Br 4.915372 2.273557 5.451132 6.774339 3.876648 6 7 8 6 Cl 0.000000 7 Br 3.801838 0.000000 8 Br 3.793554 3.896331 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 -1.968489 -0.190109 0.251865 2 13 0 1.248713 0.521138 0.197774 3 17 0 -2.458735 -2.222826 0.401277 4 17 0 -3.506838 1.220483 0.250071 5 17 0 -0.359885 0.286291 1.829601 6 17 0 1.774956 2.555761 0.232853 7 35 0 -0.387847 0.060543 -1.651329 8 35 0 2.865437 -1.077070 0.166188 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5601096 0.2647578 0.2386090 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 791.8863757393 Hartrees. 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= 689 LenP2D= 4114. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.45D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999890 -0.013792 0.000944 0.005300 Ang= -1.70 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) = -2352.40951756 A.U. after 10 cycles NFock= 10 Conv=0.24D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 689 LenP2D= 4114. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.002566837 -0.005207750 -0.000131454 2 13 0.000277677 0.005145093 0.001288681 3 17 -0.000372157 -0.000874842 0.000097769 4 17 -0.000883721 0.003028922 0.000239423 5 17 0.003348747 -0.000663565 0.002515141 6 17 0.001279456 -0.000944351 0.000788651 7 35 -0.005669625 0.000918214 -0.003206154 8 35 -0.000547213 -0.001401721 -0.001592058 ------------------------------------------------------------------- Cartesian Forces: Max 0.005669625 RMS 0.002432931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004809744 RMS 0.002325196 Search for a local minimum. Step number 19 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 15 16 17 18 19 DE= -1.01D-03 DEPred=-7.13D-04 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 1.25D-01 DXNew= 1.7667D+00 3.7377D-01 Trust test= 1.41D+00 RLast= 1.25D-01 DXMaxT set to 1.05D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03451 0.04418 0.08391 0.09465 0.14283 Eigenvalues --- 0.15723 0.17095 0.18393 0.18647 0.19871 Eigenvalues --- 0.20887 0.21666 0.21736 0.21952 0.25816 Eigenvalues --- 0.27460 2.61024 15.89756 RFO step: Lambda=-7.35339101D-04 EMin= 3.45063435D-02 Quartic linear search produced a step of 0.87503. Iteration 1 RMS(Cart)= 0.03401205 RMS(Int)= 0.00050093 Iteration 2 RMS(Cart)= 0.00050599 RMS(Int)= 0.00015060 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00015060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96149 0.00074 -0.00760 0.00061 -0.00700 3.95449 R2 3.94419 0.00145 -0.00498 0.00410 -0.00089 3.94330 R3 4.35204 -0.00086 0.00381 -0.01052 -0.00673 4.34531 R4 4.69908 -0.00167 -0.00409 -0.00945 -0.01351 4.68556 R5 4.35277 -0.00065 -0.00405 -0.00334 -0.00742 4.34536 R6 3.97196 -0.00130 0.00287 -0.00557 -0.00269 3.96927 R7 4.74681 -0.00287 -0.08061 0.02147 -0.05912 4.68769 R8 4.29640 -0.00014 0.00685 -0.00344 0.00340 4.29981 A1 2.07490 0.00292 -0.00582 0.01152 0.00569 2.08059 A2 1.89136 0.00062 0.00704 0.00266 0.00979 1.90115 A3 1.87648 0.00197 0.00775 0.01113 0.01896 1.89544 A4 1.95584 -0.00138 0.00362 -0.01093 -0.00754 1.94830 A5 1.98201 -0.00141 -0.00107 -0.00943 -0.01072 1.97129 A6 1.63032 -0.00423 -0.01230 -0.00907 -0.02139 1.60894 A7 1.83560 0.00297 0.03101 0.01797 0.04896 1.88456 A8 1.61863 -0.00395 0.00798 -0.01801 -0.01021 1.60842 A9 2.02058 -0.00318 -0.02335 -0.01929 -0.04253 1.97806 A10 1.93147 -0.00068 0.00938 -0.00520 0.00396 1.93543 A11 2.09747 0.00119 -0.02562 0.00990 -0.01553 2.08194 A12 1.90093 0.00233 0.00995 0.00739 0.01710 1.91803 A13 1.59434 0.00411 -0.00598 0.01722 0.01121 1.60555 A14 1.43963 0.00406 0.01060 0.00969 0.02047 1.46010 D1 1.89835 0.00033 0.01305 0.00350 0.01648 1.91483 D2 -2.06119 0.00370 0.01418 0.01240 0.02643 -2.03476 D3 -0.01665 -0.00031 0.00802 -0.00550 0.00254 -0.01411 D4 -1.91277 0.00079 -0.01161 0.00338 -0.00815 -1.92093 D5 2.03787 -0.00384 -0.00966 -0.01460 -0.02409 2.01378 D6 0.01539 0.00028 -0.00707 0.00498 -0.00224 0.01315 D7 1.97604 -0.00115 0.00915 -0.00283 0.00666 1.98269 D8 0.01647 0.00031 -0.00750 0.00533 -0.00237 0.01410 D9 -1.94791 0.00061 -0.01748 0.01156 -0.00628 -1.95420 D10 -0.01538 -0.00028 0.00699 -0.00495 0.00223 -0.01315 D11 -1.88887 -0.00176 -0.03103 -0.01613 -0.04727 -1.93615 D12 2.05211 -0.00481 -0.01264 -0.03157 -0.04425 2.00786 Item Value Threshold Converged? Maximum Force 0.004810 0.000015 NO RMS Force 0.002325 0.000010 NO Maximum Displacement 0.106175 0.000060 NO RMS Displacement 0.034005 0.000040 NO Predicted change in Energy=-6.919949D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.368852 -1.319076 -0.623394 2 13 0 -5.217623 -0.416697 1.966998 3 17 0 -2.807964 -3.331891 -0.737708 4 17 0 -2.830721 -0.022739 -2.167497 5 17 0 -5.617552 -1.196624 -0.158868 6 17 0 -5.927719 1.556973 2.077721 7 35 0 -2.761698 -0.455051 1.619977 8 35 0 -5.792958 -1.899522 3.594106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.307925 0.000000 3 Cl 2.092627 4.649757 0.000000 4 Cl 2.086703 4.790256 3.604900 0.000000 5 Cl 2.299441 2.299464 3.576060 3.630292 0.000000 6 Cl 4.702709 2.100445 6.446743 5.487145 3.561015 7 Br 2.479493 2.480617 3.719816 3.812691 3.445304 8 Br 4.899031 2.275359 5.452200 6.744867 3.822256 6 7 8 6 Cl 0.000000 7 Br 3.779081 0.000000 8 Br 3.776895 3.895153 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 -1.977253 -0.201174 0.242881 2 13 0 1.251868 0.515236 0.199249 3 17 0 -2.502713 -2.226352 0.283262 4 17 0 -3.480975 1.242955 0.330307 5 17 0 -0.345697 0.177629 1.818305 6 17 0 1.854069 2.525371 0.291881 7 35 0 -0.390764 0.167137 -1.626688 8 35 0 2.833918 -1.119024 0.139502 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5627504 0.2662204 0.2383095 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 791.5551146645 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= 690 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.56D-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= 0.999709 -0.023092 -0.000725 0.006936 Ang= -2.76 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) = -2352.41044349 A.U. after 10 cycles NFock= 10 Conv=0.21D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.001434374 -0.003828767 -0.000538166 2 13 -0.002205517 0.003380083 0.002636335 3 17 -0.000058584 -0.001471153 0.000306848 4 17 -0.000543101 0.002868245 -0.000149853 5 17 0.001379402 0.000102297 0.001025070 6 17 0.001111047 -0.000834443 -0.000547589 7 35 -0.000944329 0.001049405 -0.001654275 8 35 -0.000173290 -0.001265667 -0.001078370 ------------------------------------------------------------------- Cartesian Forces: Max 0.003828767 RMS 0.001630071 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003289134 RMS 0.001525427 Search for a local minimum. Step number 20 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 16 17 18 19 20 DE= -9.26D-04 DEPred=-6.92D-04 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 1.7667D+00 3.8281D-01 Trust test= 1.34D+00 RLast= 1.28D-01 DXMaxT set to 1.05D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03308 0.04582 0.08153 0.09464 0.12172 Eigenvalues --- 0.14809 0.17095 0.18118 0.18666 0.19818 Eigenvalues --- 0.20855 0.21497 0.21653 0.22011 0.22883 Eigenvalues --- 0.27229 2.60976 15.87117 RFO step: Lambda=-3.78394973D-04 EMin= 3.30778246D-02 Quartic linear search produced a step of 0.65161. Iteration 1 RMS(Cart)= 0.02907094 RMS(Int)= 0.00046829 Iteration 2 RMS(Cart)= 0.00042613 RMS(Int)= 0.00026644 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00026644 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95449 0.00138 -0.00456 0.00393 -0.00063 3.95386 R2 3.94330 0.00175 -0.00058 0.00557 0.00499 3.94829 R3 4.34531 -0.00007 -0.00439 -0.00555 -0.00993 4.33538 R4 4.68556 -0.00019 -0.00881 -0.00250 -0.01128 4.67428 R5 4.34536 -0.00006 -0.00483 0.00025 -0.00461 4.34075 R6 3.96927 -0.00119 -0.00175 -0.00493 -0.00668 3.96259 R7 4.68769 0.00036 -0.03853 0.03646 -0.00207 4.68561 R8 4.29981 0.00010 0.00222 -0.00016 0.00206 4.30186 A1 2.08059 0.00267 0.00371 0.01212 0.01584 2.09643 A2 1.90115 0.00046 0.00638 0.00072 0.00727 1.90842 A3 1.89544 0.00111 0.01236 0.00584 0.01827 1.91371 A4 1.94830 -0.00146 -0.00491 -0.01018 -0.01559 1.93270 A5 1.97129 -0.00177 -0.00699 -0.00925 -0.01671 1.95458 A6 1.60894 -0.00216 -0.01394 -0.00286 -0.01689 1.59205 A7 1.88456 0.00045 0.03190 0.00248 0.03445 1.91901 A8 1.60842 -0.00229 -0.00666 -0.01343 -0.02020 1.58822 A9 1.97806 -0.00199 -0.02771 -0.00853 -0.03601 1.94205 A10 1.93543 -0.00076 0.00258 -0.00683 -0.00394 1.93149 A11 2.08194 0.00209 -0.01012 0.01649 0.00656 2.08851 A12 1.91803 0.00137 0.01114 0.00208 0.01248 1.93051 A13 1.60555 0.00241 0.00730 0.01271 0.02007 1.62562 A14 1.46010 0.00202 0.01334 0.00341 0.01687 1.47697 D1 1.91483 -0.00007 0.01074 -0.00107 0.00963 1.92446 D2 -2.03476 0.00276 0.01722 0.00751 0.02436 -2.01040 D3 -0.01411 -0.00051 0.00166 -0.00637 -0.00468 -0.01878 D4 -1.92093 0.00060 -0.00531 0.00513 -0.00003 -1.92096 D5 2.01378 -0.00261 -0.01570 -0.00905 -0.02435 1.98943 D6 0.01315 0.00047 -0.00146 0.00582 0.00430 0.01745 D7 1.98269 -0.00106 0.00434 -0.00555 -0.00138 1.98132 D8 0.01410 0.00051 -0.00154 0.00624 0.00464 0.01874 D9 -1.95420 0.00054 -0.00409 0.01232 0.00738 -1.94681 D10 -0.01315 -0.00047 0.00146 -0.00580 -0.00428 -0.01743 D11 -1.93615 0.00014 -0.03080 -0.00161 -0.03251 -1.96865 D12 2.00786 -0.00329 -0.02883 -0.02025 -0.04930 1.95856 Item Value Threshold Converged? Maximum Force 0.003289 0.000015 NO RMS Force 0.001525 0.000010 NO Maximum Displacement 0.067587 0.000060 NO RMS Displacement 0.029060 0.000040 NO Predicted change in Energy=-3.689688D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.357676 -1.340704 -0.625386 2 13 0 -5.222089 -0.393792 1.971622 3 17 0 -2.790981 -3.351810 -0.734943 4 17 0 -2.852922 -0.023823 -2.166948 5 17 0 -5.596732 -1.207265 -0.143614 6 17 0 -5.918968 1.578842 2.113426 7 35 0 -2.771039 -0.431305 1.598839 8 35 0 -5.814679 -1.914770 3.558340 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.334235 0.000000 3 Cl 2.092294 4.688885 0.000000 4 Cl 2.089346 4.783052 3.623530 0.000000 5 Cl 2.294185 2.297023 3.580640 3.608727 0.000000 6 Cl 4.752373 2.096910 6.496832 5.503705 3.600063 7 Br 2.473525 2.479520 3.738487 3.788654 3.409222 8 Br 4.885691 2.276447 5.444273 6.717634 3.775252 6 7 8 6 Cl 0.000000 7 Br 3.770271 0.000000 8 Br 3.782060 3.912040 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 -1.983706 -0.218099 0.236136 2 13 0 1.268178 0.517542 0.201391 3 17 0 -2.524975 -2.238838 0.199575 4 17 0 -3.452827 1.257822 0.405556 5 17 0 -0.331192 0.097886 1.795825 6 17 0 1.905922 2.510653 0.334891 7 35 0 -0.405370 0.253653 -1.609028 8 35 0 2.809773 -1.155387 0.117679 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5607984 0.2677464 0.2377350 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 790.8906496813 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= 690 LenP2D= 4110. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.76D-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= 0.999827 -0.017904 -0.001751 0.004678 Ang= -2.13 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) = -2352.41090388 A.U. after 9 cycles NFock= 9 Conv=0.94D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4110. 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 0.001139546 -0.002217190 -0.000852028 2 13 -0.001344484 0.001201204 0.002278498 3 17 0.000072471 -0.000976179 0.000276682 4 17 -0.000225184 0.001746470 -0.000091376 5 17 -0.001245461 0.000237068 -0.000251022 6 17 0.000627843 -0.000350974 -0.000934065 7 35 0.000870092 0.001019194 0.000158802 8 35 0.000105178 -0.000659593 -0.000585489 ------------------------------------------------------------------- Cartesian Forces: Max 0.002278498 RMS 0.001024627 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001784286 RMS 0.000839536 Search for a local minimum. Step number 21 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 16 17 18 19 20 21 DE= -4.60D-04 DEPred=-3.69D-04 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 1.7667D+00 3.0694D-01 Trust test= 1.25D+00 RLast= 1.02D-01 DXMaxT set to 1.05D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 0 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03128 0.04268 0.07422 0.09396 0.09957 Eigenvalues --- 0.14656 0.17094 0.17828 0.18683 0.19267 Eigenvalues --- 0.20437 0.21196 0.21552 0.21968 0.22064 Eigenvalues --- 0.29243 2.61274 15.84845 RFO step: Lambda=-1.13703367D-04 EMin= 3.12798795D-02 Quartic linear search produced a step of 0.36509. Iteration 1 RMS(Cart)= 0.01115156 RMS(Int)= 0.00012557 Iteration 2 RMS(Cart)= 0.00008518 RMS(Int)= 0.00009971 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009971 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95386 0.00094 -0.00023 0.00279 0.00256 3.95642 R2 3.94829 0.00111 0.00182 0.00315 0.00498 3.95327 R3 4.33538 0.00114 -0.00363 0.00239 -0.00123 4.33415 R4 4.67428 0.00081 -0.00412 0.00381 -0.00031 4.67397 R5 4.34075 0.00052 -0.00168 0.00218 0.00049 4.34124 R6 3.96259 -0.00060 -0.00244 -0.00191 -0.00435 3.95824 R7 4.68561 0.00080 -0.00076 0.01222 0.01146 4.69707 R8 4.30186 0.00001 0.00075 -0.00218 -0.00143 4.30043 A1 2.09643 0.00164 0.00578 0.00871 0.01451 2.11094 A2 1.90842 0.00024 0.00265 -0.00092 0.00179 1.91020 A3 1.91371 0.00032 0.00667 -0.00096 0.00574 1.91945 A4 1.93270 -0.00102 -0.00569 -0.00434 -0.01023 1.92247 A5 1.95458 -0.00149 -0.00610 -0.00543 -0.01173 1.94286 A6 1.59205 -0.00019 -0.00617 0.00061 -0.00563 1.58642 A7 1.91901 -0.00097 0.01258 -0.01146 0.00110 1.92011 A8 1.58822 -0.00005 -0.00738 -0.00131 -0.00872 1.57950 A9 1.94205 -0.00089 -0.01315 0.00204 -0.01107 1.93098 A10 1.93149 -0.00075 -0.00144 -0.00480 -0.00613 1.92535 A11 2.08851 0.00178 0.00240 0.01265 0.01508 2.10358 A12 1.93051 0.00033 0.00456 -0.00119 0.00309 1.93360 A13 1.62562 0.00010 0.00733 0.00149 0.00887 1.63449 A14 1.47697 0.00012 0.00616 -0.00088 0.00530 1.48227 D1 1.92446 -0.00012 0.00351 -0.00373 -0.00022 1.92423 D2 -2.01040 0.00147 0.00889 0.00369 0.01242 -1.99798 D3 -0.01878 -0.00043 -0.00171 -0.00279 -0.00449 -0.02327 D4 -1.92096 0.00016 -0.00001 0.00346 0.00348 -1.91748 D5 1.98943 -0.00109 -0.00889 -0.00298 -0.01170 1.97773 D6 0.01745 0.00040 0.00157 0.00255 0.00409 0.02155 D7 1.98132 -0.00056 -0.00050 -0.00488 -0.00548 1.97584 D8 0.01874 0.00043 0.00169 0.00275 0.00442 0.02315 D9 -1.94681 0.00025 0.00269 0.00424 0.00665 -1.94017 D10 -0.01743 -0.00040 -0.00156 -0.00255 -0.00408 -0.02151 D11 -1.96865 0.00080 -0.01187 0.01120 -0.00072 -1.96937 D12 1.95856 -0.00133 -0.01800 -0.00110 -0.01916 1.93941 Item Value Threshold Converged? Maximum Force 0.001784 0.000015 NO RMS Force 0.000840 0.000010 NO Maximum Displacement 0.023296 0.000060 NO RMS Displacement 0.011161 0.000040 NO Predicted change in Energy=-9.278130D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.353492 -1.349638 -0.626011 2 13 0 -5.225576 -0.387925 1.977636 3 17 0 -2.789118 -3.363027 -0.731379 4 17 0 -2.865250 -0.013793 -2.160127 5 17 0 -5.589836 -1.208075 -0.137118 6 17 0 -5.912448 1.586496 2.108991 7 35 0 -2.770337 -0.423595 1.592070 8 35 0 -5.819030 -1.925070 3.547274 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.347920 0.000000 3 Cl 2.093647 4.703863 0.000000 4 Cl 2.091978 4.778305 3.642045 0.000000 5 Cl 2.293533 2.297285 3.583432 3.597533 0.000000 6 Cl 4.759136 2.094608 6.505434 5.483768 3.599821 7 Br 2.473360 2.485585 3.746870 3.775703 3.399276 8 Br 4.881220 2.275690 5.436447 6.704642 3.760499 6 7 8 6 Cl 0.000000 7 Br 3.765705 0.000000 8 Br 3.795850 3.920686 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 -1.985075 -0.230054 0.235379 2 13 0 1.277251 0.521320 0.200184 3 17 0 -2.521160 -2.253226 0.182960 4 17 0 -3.437684 1.263186 0.426519 5 17 0 -0.324491 0.079920 1.786724 6 17 0 1.900524 2.515707 0.346250 7 35 0 -0.412775 0.275444 -1.605776 8 35 0 2.804474 -1.163485 0.111947 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5578856 0.2688445 0.2377492 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 790.6998371640 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= 690 LenP2D= 4112. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.84D-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= 0.999991 -0.004252 -0.000804 0.000170 Ang= -0.50 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) = -2352.41102554 A.U. after 9 cycles NFock= 9 Conv=0.63D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4112. 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 0.001003554 -0.001318740 -0.000815148 2 13 -0.000080303 0.000390710 0.001160990 3 17 0.000043479 -0.000206814 0.000090738 4 17 -0.000090696 0.000709959 0.000149290 5 17 -0.002010224 -0.000050730 -0.000623954 6 17 0.000223693 0.000043091 -0.000537066 7 35 0.000842893 0.000782052 0.000790732 8 35 0.000067602 -0.000349529 -0.000215582 ------------------------------------------------------------------- Cartesian Forces: Max 0.002010224 RMS 0.000718763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001396173 RMS 0.000551882 Search for a local minimum. Step number 22 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 16 17 18 19 20 21 22 DE= -1.22D-04 DEPred=-9.28D-05 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 4.59D-02 DXNew= 1.7667D+00 1.3764D-01 Trust test= 1.31D+00 RLast= 4.59D-02 DXMaxT set to 1.05D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 0 ITU= 1 0 Eigenvalues --- 0.03320 0.03898 0.06477 0.08712 0.09497 Eigenvalues --- 0.14604 0.17099 0.17256 0.18655 0.18706 Eigenvalues --- 0.20051 0.21143 0.21523 0.21862 0.22152 Eigenvalues --- 0.30214 2.61517 15.84158 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 RFO step: Lambda=-2.47106549D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.46538 -0.46538 Iteration 1 RMS(Cart)= 0.00706063 RMS(Int)= 0.00003974 Iteration 2 RMS(Cart)= 0.00003155 RMS(Int)= 0.00002325 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95642 0.00021 0.00119 -0.00025 0.00094 3.95736 R2 3.95327 0.00032 0.00232 0.00018 0.00250 3.95577 R3 4.33415 0.00140 -0.00057 0.00596 0.00539 4.33954 R4 4.67397 0.00091 -0.00015 0.00636 0.00621 4.68019 R5 4.34124 0.00070 0.00023 0.00307 0.00331 4.34454 R6 3.95824 -0.00007 -0.00202 0.00033 -0.00169 3.95655 R7 4.69707 0.00034 0.00533 -0.00092 0.00442 4.70149 R8 4.30043 0.00007 -0.00067 0.00057 -0.00009 4.30034 A1 2.11094 0.00071 0.00675 0.00259 0.00936 2.12029 A2 1.91020 0.00015 0.00083 0.00048 0.00131 1.91152 A3 1.91945 0.00006 0.00267 -0.00089 0.00178 1.92123 A4 1.92247 -0.00053 -0.00476 -0.00074 -0.00556 1.91691 A5 1.94286 -0.00097 -0.00546 -0.00307 -0.00857 1.93429 A6 1.58642 0.00051 -0.00262 0.00122 -0.00142 1.58500 A7 1.92011 -0.00080 0.00051 -0.00570 -0.00521 1.91491 A8 1.57950 0.00080 -0.00406 0.00353 -0.00054 1.57896 A9 1.93098 -0.00049 -0.00515 0.00037 -0.00479 1.92619 A10 1.92535 -0.00052 -0.00285 -0.00137 -0.00422 1.92113 A11 2.10358 0.00095 0.00702 0.00341 0.01042 2.11400 A12 1.93360 -0.00004 0.00144 -0.00044 0.00095 1.93455 A13 1.63449 -0.00082 0.00413 -0.00301 0.00113 1.63563 A14 1.48227 -0.00050 0.00247 -0.00174 0.00073 1.48300 D1 1.92423 0.00007 -0.00010 -0.00039 -0.00049 1.92375 D2 -1.99798 0.00071 0.00578 0.00296 0.00870 -1.98928 D3 -0.02327 -0.00022 -0.00209 0.00002 -0.00205 -0.02532 D4 -1.91748 -0.00017 0.00162 -0.00085 0.00077 -1.91671 D5 1.97773 -0.00032 -0.00545 -0.00081 -0.00620 1.97153 D6 0.02155 0.00021 0.00191 0.00001 0.00190 0.02344 D7 1.97584 -0.00014 -0.00255 -0.00094 -0.00349 1.97235 D8 0.02315 0.00022 0.00205 0.00002 0.00205 0.02521 D9 -1.94017 0.00002 0.00309 -0.00102 0.00203 -1.93814 D10 -0.02151 -0.00021 -0.00190 -0.00002 -0.00190 -0.02341 D11 -1.96937 0.00041 -0.00033 0.00491 0.00456 -1.96481 D12 1.93941 -0.00042 -0.00891 0.00177 -0.00715 1.93226 Item Value Threshold Converged? Maximum Force 0.001396 0.000015 NO RMS Force 0.000552 0.000010 NO Maximum Displacement 0.020443 0.000060 NO RMS Displacement 0.007067 0.000040 NO Predicted change in Energy=-3.374771D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.352888 -1.354466 -0.626564 2 13 0 -5.225559 -0.386659 1.981010 3 17 0 -2.788623 -3.368483 -0.730343 4 17 0 -2.871981 -0.004373 -2.152306 5 17 0 -5.591223 -1.209030 -0.134541 6 17 0 -5.907012 1.589583 2.098173 7 35 0 -2.768519 -0.420975 1.591744 8 35 0 -5.819282 -1.930224 3.544163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.353056 0.000000 3 Cl 2.094142 4.709710 0.000000 4 Cl 2.093301 4.771768 3.653241 0.000000 5 Cl 2.296384 2.299034 3.587867 3.594002 0.000000 6 Cl 4.755541 2.093714 6.504405 5.460648 3.594018 7 Br 2.476648 2.487921 3.752372 3.768577 3.401286 8 Br 4.879504 2.275642 5.433681 6.696659 3.755662 6 7 8 6 Cl 0.000000 7 Br 3.761510 0.000000 8 Br 3.806261 3.923891 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 -1.985201 -0.237936 0.236968 2 13 0 1.279999 0.523601 0.198027 3 17 0 -2.517120 -2.262603 0.180238 4 17 0 -3.427828 1.266386 0.431263 5 17 0 -0.319889 0.074830 1.786902 6 17 0 1.885909 2.521915 0.350518 7 35 0 -0.415070 0.280646 -1.606817 8 35 0 2.803910 -1.164150 0.110057 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5555551 0.2694962 0.2379357 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 790.5665023180 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= 690 LenP2D= 4111. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.86D-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= 0.999999 -0.001020 -0.000309 -0.000543 Ang= -0.14 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) = -2352.41107213 A.U. after 9 cycles NFock= 9 Conv=0.23D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4111. 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 0.000599418 -0.000635270 -0.000482023 2 13 0.000362613 0.000043355 0.000424471 3 17 0.000004035 0.000181849 -0.000025399 4 17 -0.000036883 0.000115226 0.000246914 5 17 -0.001541889 -0.000233332 -0.000587578 6 17 0.000009666 0.000208453 -0.000179863 7 35 0.000554348 0.000426226 0.000692721 8 35 0.000048692 -0.000106507 -0.000089243 ------------------------------------------------------------------- Cartesian Forces: Max 0.001541889 RMS 0.000468224 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000948630 RMS 0.000374833 Search for a local minimum. Step number 23 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 15 16 17 18 19 20 21 22 23 DE= -4.66D-05 DEPred=-3.37D-05 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 2.66D-02 DXNew= 1.7667D+00 7.9667D-02 Trust test= 1.38D+00 RLast= 2.66D-02 DXMaxT set to 1.05D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 0 ITU= 0 1 0 Eigenvalues --- 0.03346 0.03808 0.05777 0.08389 0.09507 Eigenvalues --- 0.14409 0.15746 0.17106 0.18282 0.18755 Eigenvalues --- 0.19806 0.21115 0.21524 0.21841 0.22338 Eigenvalues --- 0.26496 2.61646 15.84002 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 RFO step: Lambda=-1.19461987D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.53681 -2.19219 0.65539 Iteration 1 RMS(Cart)= 0.00664047 RMS(Int)= 0.00003843 Iteration 2 RMS(Cart)= 0.00002331 RMS(Int)= 0.00003307 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003307 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95736 -0.00017 -0.00024 -0.00108 -0.00132 3.95604 R2 3.95577 -0.00011 0.00058 -0.00064 -0.00006 3.95571 R3 4.33954 0.00095 0.00909 0.00060 0.00968 4.34922 R4 4.68019 0.00059 0.00975 0.00061 0.01036 4.69055 R5 4.34454 0.00058 0.00476 0.00046 0.00521 4.34976 R6 3.95655 0.00018 0.00025 0.00045 0.00070 3.95725 R7 4.70149 0.00007 -0.00073 -0.00039 -0.00111 4.70038 R8 4.30034 0.00000 0.00080 -0.00131 -0.00051 4.29983 A1 2.12029 0.00017 0.00487 0.00001 0.00486 2.12516 A2 1.91152 0.00007 0.00085 0.00094 0.00178 1.91330 A3 1.92123 -0.00001 -0.00102 0.00147 0.00044 1.92167 A4 1.91691 -0.00021 -0.00184 -0.00091 -0.00268 1.91424 A5 1.93429 -0.00052 -0.00549 -0.00206 -0.00748 1.92680 A6 1.58500 0.00062 0.00151 0.00077 0.00230 1.58730 A7 1.91491 -0.00038 -0.00872 0.00375 -0.00495 1.90996 A8 1.57896 0.00081 0.00489 0.00102 0.00593 1.58489 A9 1.92619 -0.00027 -0.00010 -0.00371 -0.00381 1.92238 A10 1.92113 -0.00026 -0.00247 -0.00001 -0.00248 1.91865 A11 2.11400 0.00035 0.00614 -0.00082 0.00531 2.11932 A12 1.93455 -0.00016 -0.00056 0.00030 -0.00018 1.93437 A13 1.63563 -0.00088 -0.00407 -0.00105 -0.00515 1.63048 A14 1.48300 -0.00056 -0.00235 -0.00072 -0.00308 1.47992 D1 1.92375 0.00018 -0.00060 0.00233 0.00173 1.92547 D2 -1.98928 0.00029 0.00522 0.00237 0.00766 -1.98163 D3 -0.02532 -0.00005 -0.00022 0.00031 0.00008 -0.02524 D4 -1.91671 -0.00026 -0.00110 -0.00183 -0.00293 -1.91965 D5 1.97153 0.00000 -0.00186 -0.00129 -0.00321 1.96832 D6 0.02344 0.00006 0.00023 -0.00028 -0.00003 0.02341 D7 1.97235 0.00003 -0.00178 0.00065 -0.00114 1.97121 D8 0.02521 0.00006 0.00026 -0.00030 -0.00002 0.02519 D9 -1.93814 -0.00006 -0.00123 -0.00044 -0.00159 -1.93973 D10 -0.02341 -0.00006 -0.00025 0.00028 0.00000 -0.02341 D11 -1.96481 0.00007 0.00748 -0.00415 0.00336 -1.96145 D12 1.93226 -0.00004 0.00157 -0.00327 -0.00169 1.93056 Item Value Threshold Converged? Maximum Force 0.000949 0.000015 NO RMS Force 0.000375 0.000010 NO Maximum Displacement 0.019547 0.000060 NO RMS Displacement 0.006651 0.000040 NO Predicted change in Energy=-1.327321D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.355080 -1.357835 -0.626070 2 13 0 -5.222674 -0.386834 1.980925 3 17 0 -2.787344 -3.370083 -0.731141 4 17 0 -2.876147 0.002859 -2.142950 5 17 0 -5.598781 -1.212399 -0.134551 6 17 0 -5.901875 1.591158 2.087829 7 35 0 -2.765659 -0.419949 1.595174 8 35 0 -5.817526 -1.931544 3.542120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.350698 0.000000 3 Cl 2.093444 4.710192 0.000000 4 Cl 2.093272 4.760713 3.657571 0.000000 5 Cl 2.301508 2.301793 3.593842 3.594893 0.000000 6 Cl 4.748471 2.094086 6.500832 5.438494 3.590372 7 Br 2.482130 2.487332 3.757060 3.763581 3.412697 8 Br 4.875099 2.275370 5.432509 6.686826 3.752722 6 7 8 6 Cl 0.000000 7 Br 3.758073 0.000000 8 Br 3.812022 3.922934 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 -1.983381 -0.242717 0.240026 2 13 0 1.278137 0.523935 0.196229 3 17 0 -2.516717 -2.266174 0.179372 4 17 0 -3.417939 1.269686 0.430985 5 17 0 -0.315221 0.070688 1.794361 6 17 0 1.872990 2.525584 0.353533 7 35 0 -0.414336 0.281839 -1.610355 8 35 0 2.802200 -1.163329 0.108596 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5535247 0.2699979 0.2383742 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 790.4844937830 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= 690 LenP2D= 4112. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.83D-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 -0.000393 -0.000105 -0.000293 Ang= -0.06 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) = -2352.41109842 A.U. after 8 cycles NFock= 8 Conv=0.36D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4112. 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 0.000010031 -0.000017941 0.000030651 2 13 0.000182002 0.000131869 -0.000009269 3 17 -0.000014572 0.000129882 -0.000049261 4 17 -0.000016480 -0.000055702 0.000124990 5 17 -0.000199664 -0.000206951 -0.000250269 6 17 -0.000020257 0.000103436 0.000008029 7 35 0.000048686 -0.000027216 0.000089765 8 35 0.000010254 -0.000057377 0.000055364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000250269 RMS 0.000105000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000244084 RMS 0.000100610 Search for a local minimum. Step number 24 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 16 17 18 19 20 21 22 23 24 DE= -2.63D-05 DEPred=-1.33D-05 R= 1.98D+00 TightC=F SS= 1.41D+00 RLast= 2.39D-02 DXNew= 1.7667D+00 7.1660D-02 Trust test= 1.98D+00 RLast= 2.39D-02 DXMaxT set to 1.05D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 0 ITU= 0 0 1 0 Eigenvalues --- 0.03217 0.03837 0.06414 0.07812 0.09521 Eigenvalues --- 0.12316 0.15021 0.17106 0.17975 0.18968 Eigenvalues --- 0.19490 0.20941 0.21421 0.21546 0.22137 Eigenvalues --- 0.22889 2.61587 15.84294 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 RFO step: Lambda=-8.58712091D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35779 -0.62843 0.32459 -0.05396 Iteration 1 RMS(Cart)= 0.00179007 RMS(Int)= 0.00000213 Iteration 2 RMS(Cart)= 0.00000146 RMS(Int)= 0.00000174 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000174 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95604 -0.00013 -0.00059 -0.00018 -0.00076 3.95527 R2 3.95571 -0.00013 -0.00043 -0.00019 -0.00062 3.95509 R3 4.34922 0.00004 0.00194 -0.00050 0.00144 4.35066 R4 4.69055 0.00000 0.00201 -0.00068 0.00133 4.69188 R5 4.34976 0.00023 0.00100 -0.00030 0.00070 4.35046 R6 3.95725 0.00010 0.00047 0.00011 0.00058 3.95783 R7 4.70038 -0.00006 -0.00097 -0.00144 -0.00241 4.69796 R8 4.29983 0.00007 -0.00024 0.00138 0.00114 4.30097 A1 2.12516 -0.00002 -0.00001 0.00035 0.00034 2.12550 A2 1.91330 -0.00001 0.00038 -0.00006 0.00032 1.91362 A3 1.92167 0.00001 -0.00002 0.00020 0.00019 1.92185 A4 1.91424 -0.00002 0.00000 -0.00022 -0.00023 1.91401 A5 1.92680 -0.00010 -0.00099 -0.00053 -0.00152 1.92528 A6 1.58730 0.00021 0.00090 0.00020 0.00111 1.58841 A7 1.90996 0.00001 -0.00030 0.00013 -0.00018 1.90978 A8 1.58489 0.00018 0.00180 0.00034 0.00214 1.58703 A9 1.92238 -0.00003 -0.00067 -0.00031 -0.00097 1.92141 A10 1.91865 -0.00003 -0.00007 -0.00015 -0.00022 1.91843 A11 2.11932 0.00003 -0.00011 0.00033 0.00023 2.11954 A12 1.93437 -0.00012 -0.00016 -0.00035 -0.00051 1.93386 A13 1.63048 -0.00024 -0.00167 -0.00041 -0.00208 1.62840 A14 1.47992 -0.00014 -0.00102 -0.00011 -0.00113 1.47879 D1 1.92547 0.00014 0.00074 0.00063 0.00137 1.92684 D2 -1.98163 0.00008 0.00106 0.00086 0.00192 -1.97971 D3 -0.02524 0.00005 0.00034 0.00034 0.00068 -0.02456 D4 -1.91965 -0.00012 -0.00107 -0.00036 -0.00143 -1.92107 D5 1.96832 0.00000 -0.00010 -0.00055 -0.00066 1.96767 D6 0.02341 -0.00004 -0.00030 -0.00031 -0.00061 0.02280 D7 1.97121 -0.00001 0.00024 -0.00035 -0.00010 1.97111 D8 0.02519 -0.00005 -0.00032 -0.00033 -0.00066 0.02453 D9 -1.93973 0.00001 -0.00076 -0.00004 -0.00081 -1.94053 D10 -0.02341 0.00004 0.00030 0.00031 0.00061 -0.02280 D11 -1.96145 -0.00003 -0.00007 0.00006 -0.00001 -1.96146 D12 1.93056 0.00006 0.00030 0.00006 0.00036 1.93092 Item Value Threshold Converged? Maximum Force 0.000244 0.000015 NO RMS Force 0.000101 0.000010 NO Maximum Displacement 0.005313 0.000060 NO RMS Displacement 0.001791 0.000040 NO Predicted change in Energy=-1.218974D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.356053 -1.358355 -0.625400 2 13 0 -5.221556 -0.386812 1.979726 3 17 0 -2.787015 -3.369757 -0.731562 4 17 0 -2.877022 0.004182 -2.140138 5 17 0 -5.600839 -1.213994 -0.134955 6 17 0 -5.900424 1.591665 2.085783 7 35 0 -2.765494 -0.420059 1.596156 8 35 0 -5.816683 -1.931496 3.541724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348235 0.000000 3 Cl 2.093039 4.709144 0.000000 4 Cl 2.092943 4.756364 3.657274 0.000000 5 Cl 2.302269 2.302164 3.594559 3.594982 0.000000 6 Cl 4.746258 2.094393 6.499728 5.433183 3.590704 7 Br 2.482835 2.486055 3.757586 3.761956 3.415590 8 Br 4.873204 2.275976 5.432169 6.683713 3.752248 6 7 8 6 Cl 0.000000 7 Br 3.756934 0.000000 8 Br 3.813063 3.921662 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 -1.982321 -0.243355 0.240538 2 13 0 1.276483 0.524055 0.196258 3 17 0 -2.517127 -2.265973 0.178803 4 17 0 -3.415129 1.270417 0.430189 5 17 0 -0.314604 0.069026 1.796680 6 17 0 1.870373 2.526268 0.354116 7 35 0 -0.413564 0.281905 -1.610833 8 35 0 2.801454 -1.163180 0.108126 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5532054 0.2701666 0.2385352 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 790.5532082284 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= 690 LenP2D= 4112. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.81D-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 -0.000106 0.000028 -0.000012 Ang= -0.01 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) = -2352.41110004 A.U. after 7 cycles NFock= 7 Conv=0.43D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4112. 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 -0.000094994 0.000061264 0.000092651 2 13 -0.000046067 0.000115391 0.000134177 3 17 0.000001891 0.000022968 -0.000041030 4 17 0.000000095 0.000001910 0.000026643 5 17 0.000076032 -0.000162810 -0.000161339 6 17 -0.000002620 0.000016869 0.000005618 7 35 0.000033473 -0.000097625 -0.000032741 8 35 0.000032190 0.000042033 -0.000023980 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162810 RMS 0.000074014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000167723 RMS 0.000051994 Search for a local minimum. Step number 25 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 16 17 18 19 20 21 22 23 24 25 DE= -1.62D-06 DEPred=-1.22D-06 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 6.21D-03 DXNew= 1.7667D+00 1.8627D-02 Trust test= 1.33D+00 RLast= 6.21D-03 DXMaxT set to 1.05D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 ITU= 0 0 0 1 0 Eigenvalues --- 0.03365 0.03798 0.05655 0.07140 0.09775 Eigenvalues --- 0.09938 0.15930 0.17093 0.17224 0.18498 Eigenvalues --- 0.19954 0.20335 0.21248 0.21582 0.22038 Eigenvalues --- 0.23884 2.59961 15.84579 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-1.66404156D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.97836 0.17844 -0.36582 0.28324 -0.07423 Iteration 1 RMS(Cart)= 0.00053951 RMS(Int)= 0.00000318 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000318 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95527 -0.00002 -0.00020 0.00001 -0.00018 3.95509 R2 3.95509 -0.00002 -0.00015 0.00001 -0.00014 3.95495 R3 4.35066 -0.00010 0.00027 -0.00023 0.00004 4.35070 R4 4.69188 -0.00006 0.00027 -0.00019 0.00008 4.69196 R5 4.35046 0.00017 0.00015 0.00000 0.00015 4.35061 R6 3.95783 0.00002 0.00013 0.00002 0.00015 3.95798 R7 4.69796 0.00003 -0.00019 0.00046 0.00027 4.69823 R8 4.30097 -0.00005 -0.00019 -0.00012 -0.00031 4.30066 A1 2.12550 -0.00002 -0.00012 -0.00003 -0.00015 2.12534 A2 1.91362 -0.00001 0.00013 -0.00010 0.00003 1.91365 A3 1.92185 0.00002 0.00012 0.00011 0.00023 1.92208 A4 1.91401 0.00001 -0.00001 0.00001 -0.00001 1.91401 A5 1.92528 -0.00002 -0.00022 -0.00013 -0.00036 1.92492 A6 1.58841 0.00005 0.00022 0.00020 0.00041 1.58882 A7 1.90978 0.00004 0.00040 -0.00004 0.00036 1.91014 A8 1.58703 -0.00003 0.00035 0.00000 0.00034 1.58737 A9 1.92141 0.00002 -0.00040 0.00020 -0.00020 1.92121 A10 1.91843 0.00003 0.00004 -0.00002 0.00002 1.91845 A11 2.11954 0.00000 -0.00023 0.00023 0.00000 2.11954 A12 1.93386 -0.00006 0.00001 -0.00042 -0.00042 1.93344 A13 1.62840 -0.00002 -0.00034 -0.00004 -0.00038 1.62802 A14 1.47879 0.00000 -0.00022 -0.00014 -0.00036 1.47843 D1 1.92684 0.00010 0.00033 0.00050 0.00083 1.92767 D2 -1.97971 0.00006 0.00026 0.00038 0.00064 -1.97907 D3 -0.02456 0.00006 0.00009 0.00032 0.00041 -0.02415 D4 -1.92107 -0.00006 -0.00033 -0.00029 -0.00062 -1.92170 D5 1.96767 -0.00003 -0.00006 -0.00023 -0.00028 1.96738 D6 0.02280 -0.00005 -0.00008 -0.00030 -0.00038 0.02242 D7 1.97111 -0.00003 0.00015 -0.00035 -0.00021 1.97090 D8 0.02453 -0.00006 -0.00009 -0.00032 -0.00042 0.02411 D9 -1.94053 0.00002 -0.00016 0.00010 -0.00007 -1.94060 D10 -0.02280 0.00005 0.00008 0.00030 0.00039 -0.02242 D11 -1.96146 0.00002 -0.00048 0.00034 -0.00014 -1.96160 D12 1.93092 0.00005 -0.00020 0.00044 0.00024 1.93116 Item Value Threshold Converged? Maximum Force 0.000168 0.000015 NO RMS Force 0.000052 0.000010 NO Maximum Displacement 0.001586 0.000060 NO RMS Displacement 0.000540 0.000040 NO Predicted change in Energy=-2.123003D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.356264 -1.358531 -0.625094 2 13 0 -5.221609 -0.386710 1.979362 3 17 0 -2.786880 -3.369689 -0.732096 4 17 0 -2.877226 0.004487 -2.139299 5 17 0 -5.601191 -1.214720 -0.135027 6 17 0 -5.900259 1.591922 2.085484 7 35 0 -2.765308 -0.420300 1.596430 8 35 0 -5.816350 -1.931085 3.541575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.347707 0.000000 3 Cl 2.092942 4.709361 0.000000 4 Cl 2.092871 4.755264 3.656972 0.000000 5 Cl 2.302291 2.302244 3.594542 3.594935 0.000000 6 Cl 4.745979 2.094471 6.499960 5.432077 3.591288 7 Br 2.482877 2.486198 3.757845 3.761468 3.416325 8 Br 4.872471 2.275812 5.432452 6.682605 3.751916 6 7 8 6 Cl 0.000000 7 Br 3.757143 0.000000 8 Br 3.812980 3.921085 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 -1.981988 -0.243212 0.240595 2 13 0 1.276330 0.523971 0.196583 3 17 0 -2.518028 -2.265406 0.178927 4 17 0 -3.414060 1.271203 0.429876 5 17 0 -0.314516 0.068363 1.797195 6 17 0 1.870517 2.526192 0.354260 7 35 0 -0.413352 0.281709 -1.611030 8 35 0 2.800982 -1.163305 0.107952 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5531541 0.2702007 0.2385774 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 790.5672190305 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= 690 LenP2D= 4112. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.80D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000006 0.000005 0.000083 Ang= -0.01 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) = -2352.41110035 A.U. after 6 cycles NFock= 6 Conv=0.56D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4112. 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 -0.000088407 0.000076843 0.000094627 2 13 -0.000034403 0.000153982 0.000126845 3 17 0.000006383 -0.000008701 -0.000033311 4 17 0.000001552 0.000022225 0.000000953 5 17 0.000109240 -0.000137166 -0.000131146 6 17 0.000005835 -0.000012050 -0.000009092 7 35 -0.000011890 -0.000107434 -0.000057440 8 35 0.000011691 0.000012301 0.000008564 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153982 RMS 0.000073296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000147296 RMS 0.000047752 Search for a local minimum. Step number 26 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 16 17 18 19 20 21 22 23 24 25 26 DE= -3.07D-07 DEPred=-2.12D-07 R= 1.44D+00 Trust test= 1.44D+00 RLast= 1.93D-03 DXMaxT set to 1.05D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 0 0 0 1 0 Eigenvalues --- 0.02480 0.03772 0.04746 0.05734 0.08264 Eigenvalues --- 0.10448 0.15235 0.16685 0.17107 0.18200 Eigenvalues --- 0.19826 0.21006 0.21494 0.21717 0.22401 Eigenvalues --- 0.28951 2.52277 15.84487 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-1.84114494D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.45904 -1.20080 -0.35829 0.14851 -0.04846 Iteration 1 RMS(Cart)= 0.00151176 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000098 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95509 0.00001 -0.00029 0.00005 -0.00024 3.95485 R2 3.95495 0.00001 -0.00023 0.00008 -0.00015 3.95480 R3 4.35070 -0.00011 -0.00027 0.00002 -0.00025 4.35045 R4 4.69196 -0.00007 -0.00028 0.00000 -0.00027 4.69169 R5 4.35061 0.00015 0.00004 0.00013 0.00017 4.35078 R6 3.95798 -0.00001 0.00021 -0.00005 0.00017 3.95815 R7 4.69823 0.00001 0.00010 -0.00017 -0.00008 4.69816 R8 4.30066 -0.00001 -0.00011 -0.00001 -0.00012 4.30054 A1 2.12534 -0.00001 -0.00017 -0.00007 -0.00024 2.12511 A2 1.91365 -0.00001 0.00002 -0.00009 -0.00007 1.91358 A3 1.92208 0.00002 0.00043 0.00014 0.00056 1.92265 A4 1.91401 0.00001 -0.00007 0.00014 0.00007 1.91408 A5 1.92492 -0.00001 -0.00058 -0.00007 -0.00066 1.92426 A6 1.58882 0.00001 0.00059 -0.00004 0.00055 1.58937 A7 1.91014 0.00002 0.00072 -0.00024 0.00048 1.91063 A8 1.58737 -0.00007 0.00043 -0.00002 0.00041 1.58779 A9 1.92121 0.00003 -0.00039 0.00030 -0.00009 1.92111 A10 1.91845 0.00003 0.00001 0.00015 0.00016 1.91861 A11 2.11954 0.00000 0.00003 0.00014 0.00017 2.11971 A12 1.93344 -0.00003 -0.00068 -0.00038 -0.00106 1.93238 A13 1.62802 0.00002 -0.00052 0.00001 -0.00051 1.62751 A14 1.47843 0.00004 -0.00047 0.00008 -0.00039 1.47804 D1 1.92767 0.00008 0.00137 0.00079 0.00216 1.92983 D2 -1.97907 0.00006 0.00109 0.00075 0.00183 -1.97723 D3 -0.02415 0.00005 0.00067 0.00068 0.00135 -0.02280 D4 -1.92170 -0.00004 -0.00095 -0.00054 -0.00149 -1.92318 D5 1.96738 -0.00004 -0.00056 -0.00050 -0.00106 1.96632 D6 0.02242 -0.00005 -0.00062 -0.00063 -0.00125 0.02117 D7 1.97090 -0.00004 -0.00038 -0.00056 -0.00094 1.96996 D8 0.02411 -0.00005 -0.00067 -0.00068 -0.00135 0.02276 D9 -1.94060 0.00001 -0.00005 -0.00031 -0.00036 -1.94096 D10 -0.02242 0.00005 0.00063 0.00063 0.00125 -0.02116 D11 -1.96160 0.00005 -0.00032 0.00087 0.00055 -1.96105 D12 1.93116 0.00004 0.00026 0.00088 0.00115 1.93230 Item Value Threshold Converged? Maximum Force 0.000147 0.000015 NO RMS Force 0.000048 0.000010 NO Maximum Displacement 0.003884 0.000060 NO RMS Displacement 0.001512 0.000040 NO Predicted change in Energy=-3.752822D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.356584 -1.358842 -0.624548 2 13 0 -5.221806 -0.386534 1.978735 3 17 0 -2.786539 -3.369553 -0.733960 4 17 0 -2.877691 0.005779 -2.137243 5 17 0 -5.601569 -1.216574 -0.134922 6 17 0 -5.899821 1.592461 2.083892 7 35 0 -2.765359 -0.421542 1.597137 8 35 0 -5.815718 -1.929823 3.542245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.346867 0.000000 3 Cl 2.092817 4.710377 0.000000 4 Cl 2.092791 4.752901 3.656553 0.000000 5 Cl 2.302158 2.302332 3.594240 3.594851 0.000000 6 Cl 4.744881 2.094560 6.500339 5.428519 3.592042 7 Br 2.482733 2.486157 3.758355 3.760428 3.417045 8 Br 4.871912 2.275750 5.434582 6.680955 3.751819 6 7 8 6 Cl 0.000000 7 Br 3.757392 0.000000 8 Br 3.813182 3.919573 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 -1.981570 -0.242854 0.240567 2 13 0 1.275972 0.523995 0.197170 3 17 0 -2.520529 -2.264186 0.180365 4 17 0 -3.411792 1.273427 0.428006 5 17 0 -0.314675 0.067455 1.797841 6 17 0 1.869595 2.526542 0.354017 7 35 0 -0.412577 0.279846 -1.611191 8 35 0 2.800824 -1.162985 0.107921 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5531537 0.2702476 0.2386329 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 790.6085024623 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= 690 LenP2D= 4112. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.80D-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 0.000236 0.000052 0.000116 Ang= 0.03 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) = -2352.41110099 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4112. 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 -0.000065040 0.000089593 0.000071558 2 13 -0.000034264 0.000169974 0.000153542 3 17 0.000016682 -0.000050031 -0.000019588 4 17 0.000002033 0.000046742 -0.000035506 5 17 0.000118857 -0.000099622 -0.000089515 6 17 0.000012619 -0.000051320 -0.000026909 7 35 -0.000030220 -0.000106250 -0.000076420 8 35 -0.000020668 0.000000913 0.000022836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000169974 RMS 0.000074220 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000122751 RMS 0.000052543 Search for a local minimum. Step number 27 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 16 17 18 19 20 21 22 23 24 25 26 27 DE= -6.37D-07 DEPred=-3.75D-07 R= 1.70D+00 Trust test= 1.70D+00 RLast= 4.92D-03 DXMaxT set to 1.05D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 0 0 0 1 0 Eigenvalues --- 0.01274 0.03661 0.04187 0.05981 0.07828 Eigenvalues --- 0.10806 0.14024 0.17015 0.17109 0.18097 Eigenvalues --- 0.19942 0.21031 0.21531 0.21779 0.22472 Eigenvalues --- 0.36378 2.48400 15.84368 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-2.19002867D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.58127 -4.46379 1.51584 0.41350 -0.04682 Iteration 1 RMS(Cart)= 0.00355410 RMS(Int)= 0.00000443 Iteration 2 RMS(Cart)= 0.00000485 RMS(Int)= 0.00000113 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95485 0.00005 -0.00005 -0.00002 -0.00007 3.95478 R2 3.95480 0.00006 0.00009 -0.00002 0.00007 3.95487 R3 4.35045 -0.00009 -0.00080 0.00021 -0.00059 4.34986 R4 4.69169 -0.00007 -0.00085 0.00023 -0.00063 4.69106 R5 4.35078 0.00012 0.00014 0.00027 0.00041 4.35119 R6 3.95815 -0.00005 -0.00002 -0.00007 -0.00009 3.95805 R7 4.69816 0.00002 0.00013 0.00006 0.00018 4.69834 R8 4.30054 0.00002 -0.00016 0.00016 0.00000 4.30054 A1 2.12511 0.00000 -0.00022 -0.00023 -0.00045 2.12466 A2 1.91358 0.00000 -0.00028 0.00006 -0.00022 1.91336 A3 1.92265 0.00001 0.00097 0.00017 0.00114 1.92379 A4 1.91408 0.00000 0.00016 0.00013 0.00029 1.91436 A5 1.92426 0.00002 -0.00082 0.00002 -0.00080 1.92346 A6 1.58937 -0.00005 0.00034 -0.00011 0.00023 1.58960 A7 1.91063 -0.00001 0.00040 0.00007 0.00047 1.91109 A8 1.58779 -0.00011 -0.00009 -0.00008 -0.00018 1.58761 A9 1.92111 0.00003 0.00032 -0.00007 0.00025 1.92137 A10 1.91861 0.00004 0.00035 0.00028 0.00064 1.91925 A11 2.11971 -0.00001 0.00061 -0.00025 0.00036 2.12007 A12 1.93238 0.00003 -0.00177 0.00010 -0.00167 1.93071 A13 1.62751 0.00008 -0.00008 0.00010 0.00002 1.62752 A14 1.47804 0.00008 -0.00007 0.00013 0.00006 1.47810 D1 1.92983 0.00004 0.00360 0.00099 0.00458 1.93441 D2 -1.97723 0.00004 0.00318 0.00084 0.00402 -1.97321 D3 -0.02280 0.00004 0.00246 0.00084 0.00330 -0.01949 D4 -1.92318 -0.00002 -0.00228 -0.00083 -0.00311 -1.92629 D5 1.96632 -0.00005 -0.00212 -0.00068 -0.00280 1.96352 D6 0.02117 -0.00004 -0.00229 -0.00078 -0.00307 0.01810 D7 1.96996 -0.00004 -0.00206 -0.00055 -0.00261 1.96735 D8 0.02276 -0.00004 -0.00247 -0.00084 -0.00330 0.01946 D9 -1.94096 -0.00004 -0.00058 -0.00090 -0.00147 -1.94243 D10 -0.02116 0.00004 0.00229 0.00078 0.00307 -0.01809 D11 -1.96105 0.00009 0.00184 0.00069 0.00254 -1.95852 D12 1.93230 0.00003 0.00230 0.00069 0.00299 1.93529 Item Value Threshold Converged? Maximum Force 0.000123 0.000015 NO RMS Force 0.000053 0.000010 NO Maximum Displacement 0.009644 0.000060 NO RMS Displacement 0.003554 0.000040 NO Predicted change in Energy=-1.737498D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.356650 -1.359404 -0.624056 2 13 0 -5.222451 -0.386184 1.978413 3 17 0 -2.785275 -3.369388 -0.739064 4 17 0 -2.878715 0.008964 -2.133716 5 17 0 -5.601418 -1.220516 -0.133932 6 17 0 -5.899175 1.593389 2.079959 7 35 0 -2.765691 -0.425053 1.598572 8 35 0 -5.815713 -1.926435 3.545160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.346821 0.000000 3 Cl 2.092782 4.714235 0.000000 4 Cl 2.092828 4.749615 3.656098 0.000000 5 Cl 2.301845 2.302548 3.593674 3.594978 0.000000 6 Cl 4.742902 2.094512 6.501725 5.421130 3.592776 7 Br 2.482401 2.486254 3.759526 3.759138 3.416969 8 Br 4.873486 2.275748 5.442448 6.679922 3.752328 6 7 8 6 Cl 0.000000 7 Br 3.758267 0.000000 8 Br 3.813521 3.917396 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 -1.981782 -0.241904 0.240401 2 13 0 1.275926 0.524078 0.197715 3 17 0 -2.527217 -2.261591 0.184716 4 17 0 -3.407895 1.278796 0.423703 5 17 0 -0.315139 0.066243 1.797911 6 17 0 1.866989 2.527477 0.352683 7 35 0 -0.411156 0.274231 -1.611371 8 35 0 2.802343 -1.161487 0.108549 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5533580 0.2701782 0.2386089 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 790.6346986813 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= 690 LenP2D= 4112. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.80D-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 0.000791 0.000112 0.000182 Ang= 0.09 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) = -2352.41110230 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4112. 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 -0.000023161 0.000092999 0.000021073 2 13 0.000011285 0.000109951 0.000160611 3 17 0.000026004 -0.000062144 0.000006201 4 17 -0.000007647 0.000050412 -0.000049733 5 17 0.000063490 -0.000055839 -0.000048430 6 17 0.000012616 -0.000059812 -0.000040819 7 35 -0.000018232 -0.000078804 -0.000068861 8 35 -0.000064356 0.000003238 0.000019958 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160611 RMS 0.000060561 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000119780 RMS 0.000055721 Search for a local minimum. Step number 28 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 16 17 18 19 20 21 22 23 24 25 26 27 28 DE= -1.32D-06 DEPred=-1.74D-07 R= 7.57D+00 TightC=F SS= 1.41D+00 RLast= 1.13D-02 DXNew= 1.7667D+00 3.3754D-02 Trust test= 7.57D+00 RLast= 1.13D-02 DXMaxT set to 1.05D+00 ITU= 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 0 0 0 1 0 Eigenvalues --- 0.00521 0.03728 0.04180 0.06085 0.07818 Eigenvalues --- 0.10920 0.12982 0.17106 0.17562 0.18020 Eigenvalues --- 0.20187 0.21011 0.21507 0.21904 0.22515 Eigenvalues --- 0.37772 2.46075 15.84457 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-2.53497090D-07. DidBck=F Rises=F RFO-DIIS coefs: 3.24130 -4.70804 3.38204 -0.65167 -0.26364 Iteration 1 RMS(Cart)= 0.00619188 RMS(Int)= 0.00001269 Iteration 2 RMS(Cart)= 0.00001412 RMS(Int)= 0.00000293 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95478 0.00007 0.00007 0.00002 0.00009 3.95487 R2 3.95487 0.00007 0.00024 0.00002 0.00026 3.95513 R3 4.34986 -0.00004 -0.00029 -0.00019 -0.00047 4.34938 R4 4.69106 -0.00004 -0.00031 -0.00024 -0.00055 4.69051 R5 4.35119 0.00008 0.00083 0.00005 0.00088 4.35206 R6 3.95805 -0.00006 -0.00033 0.00003 -0.00030 3.95775 R7 4.69834 0.00003 0.00021 -0.00037 -0.00016 4.69818 R8 4.30054 0.00003 0.00030 -0.00041 -0.00012 4.30042 A1 2.12466 0.00002 -0.00047 0.00012 -0.00035 2.12431 A2 1.91336 0.00002 -0.00020 -0.00003 -0.00023 1.91313 A3 1.92379 -0.00002 0.00143 -0.00012 0.00132 1.92510 A4 1.91436 -0.00002 0.00040 -0.00006 0.00034 1.91470 A5 1.92346 0.00004 -0.00089 -0.00003 -0.00092 1.92254 A6 1.58960 -0.00006 -0.00017 0.00010 -0.00007 1.58953 A7 1.91109 -0.00005 0.00014 -0.00037 -0.00023 1.91087 A8 1.58761 -0.00010 -0.00053 0.00008 -0.00046 1.58715 A9 1.92137 0.00000 0.00035 -0.00002 0.00034 1.92170 A10 1.91925 0.00003 0.00098 0.00001 0.00099 1.92024 A11 2.12007 -0.00002 0.00045 0.00001 0.00046 2.12053 A12 1.93071 0.00012 -0.00165 0.00029 -0.00135 1.92936 A13 1.62752 0.00008 0.00040 -0.00013 0.00026 1.62778 A14 1.47810 0.00008 0.00047 -0.00002 0.00044 1.47854 D1 1.93441 -0.00002 0.00606 0.00087 0.00693 1.94134 D2 -1.97321 0.00001 0.00559 0.00096 0.00655 -1.96666 D3 -0.01949 0.00003 0.00463 0.00096 0.00559 -0.01391 D4 -1.92629 -0.00002 -0.00425 -0.00088 -0.00512 -1.93142 D5 1.96352 -0.00006 -0.00408 -0.00092 -0.00500 1.95852 D6 0.01810 -0.00002 -0.00429 -0.00089 -0.00518 0.01292 D7 1.96735 -0.00004 -0.00375 -0.00098 -0.00473 1.96263 D8 0.01946 -0.00003 -0.00462 -0.00096 -0.00558 0.01388 D9 -1.94243 -0.00011 -0.00269 -0.00131 -0.00399 -1.94643 D10 -0.01809 0.00002 0.00430 0.00089 0.00519 -0.01291 D11 -1.95852 0.00011 0.00420 0.00125 0.00545 -1.95306 D12 1.93529 0.00000 0.00418 0.00095 0.00513 1.94043 Item Value Threshold Converged? Maximum Force 0.000120 0.000015 NO RMS Force 0.000056 0.000010 NO Maximum Displacement 0.016061 0.000060 NO RMS Displacement 0.006191 0.000040 NO Predicted change in Energy=-4.947930D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.356538 -1.360163 -0.623756 2 13 0 -5.222854 -0.386000 1.978714 3 17 0 -2.782413 -3.368890 -0.747563 4 17 0 -2.881261 0.014721 -2.128515 5 17 0 -5.600960 -1.227021 -0.131639 6 17 0 -5.897507 1.594486 2.072676 7 35 0 -2.765969 -0.431286 1.600944 8 35 0 -5.817586 -1.920474 3.550473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.347383 0.000000 3 Cl 2.092829 4.720802 0.000000 4 Cl 2.092963 4.744783 3.655902 0.000000 5 Cl 2.301594 2.303013 3.593212 3.595303 0.000000 6 Cl 4.738905 2.094352 6.503281 5.407718 3.592749 7 Br 2.482111 2.486171 3.761021 3.757803 3.416462 8 Br 4.878001 2.275685 5.457408 6.679663 3.753099 6 7 8 6 Cl 0.000000 7 Br 3.759363 0.000000 8 Br 3.813819 3.915446 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 -1.982720 -0.240556 0.240421 2 13 0 1.275909 0.523935 0.197271 3 17 0 -2.538334 -2.257699 0.191802 4 17 0 -3.401824 1.287568 0.417829 5 17 0 -0.315337 0.064247 1.797425 6 17 0 1.861003 2.529112 0.349725 7 35 0 -0.409485 0.264206 -1.611881 8 35 0 2.806483 -1.157886 0.110302 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5537878 0.2699604 0.2385066 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 790.6634586233 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= 691 LenP2D= 4113. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.80D-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= 0.999999 0.001410 0.000132 0.000153 Ang= 0.16 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) = -2352.41110391 A.U. after 7 cycles NFock= 7 Conv=0.65D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 691 LenP2D= 4113. 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 -0.000010079 0.000092070 -0.000037575 2 13 0.000041502 0.000010472 0.000102064 3 17 0.000031934 -0.000042492 0.000035292 4 17 -0.000021061 0.000027342 -0.000041240 5 17 0.000019207 -0.000018134 -0.000008971 6 17 0.000012378 -0.000028188 -0.000032997 7 35 0.000028238 -0.000039152 -0.000043052 8 35 -0.000102119 -0.000001918 0.000026479 ------------------------------------------------------------------- Cartesian Forces: Max 0.000102119 RMS 0.000044410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000181880 RMS 0.000059982 Search for a local minimum. Step number 29 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 16 17 18 19 20 21 22 23 24 25 26 27 28 29 DE= -1.61D-06 DEPred=-4.95D-07 R= 3.25D+00 TightC=F SS= 1.41D+00 RLast= 1.90D-02 DXNew= 1.7667D+00 5.6973D-02 Trust test= 3.25D+00 RLast= 1.90D-02 DXMaxT set to 1.05D+00 ITU= 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 0 0 0 1 0 Eigenvalues --- 0.00312 0.03793 0.04176 0.06020 0.08437 Eigenvalues --- 0.10712 0.12313 0.17106 0.17781 0.18323 Eigenvalues --- 0.20314 0.20907 0.21399 0.22029 0.22593 Eigenvalues --- 0.33696 2.45833 15.84622 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-2.60683620D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.48386 -2.41040 0.46053 0.97592 -0.50992 Iteration 1 RMS(Cart)= 0.00651928 RMS(Int)= 0.00001367 Iteration 2 RMS(Cart)= 0.00001545 RMS(Int)= 0.00000233 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95487 0.00005 0.00021 -0.00002 0.00019 3.95507 R2 3.95513 0.00004 0.00032 -0.00006 0.00026 3.95539 R3 4.34938 -0.00001 -0.00002 -0.00028 -0.00030 4.34909 R4 4.69051 -0.00001 -0.00007 -0.00024 -0.00031 4.69020 R5 4.35206 0.00003 0.00092 0.00008 0.00100 4.35306 R6 3.95775 -0.00003 -0.00036 0.00013 -0.00024 3.95751 R7 4.69818 0.00005 -0.00023 0.00062 0.00039 4.69857 R8 4.30042 0.00005 -0.00028 0.00054 0.00026 4.30069 A1 2.12431 0.00003 -0.00007 -0.00012 -0.00019 2.12412 A2 1.91313 0.00003 -0.00009 0.00004 -0.00005 1.91308 A3 1.92510 -0.00007 0.00075 -0.00021 0.00054 1.92564 A4 1.91470 -0.00004 0.00020 -0.00002 0.00018 1.91488 A5 1.92254 0.00006 -0.00050 0.00017 -0.00033 1.92221 A6 1.58953 -0.00003 -0.00037 0.00024 -0.00013 1.58940 A7 1.91087 -0.00005 -0.00081 0.00009 -0.00072 1.91014 A8 1.58715 -0.00006 -0.00053 -0.00004 -0.00057 1.58658 A9 1.92170 -0.00003 0.00020 0.00001 0.00021 1.92192 A10 1.92024 -0.00001 0.00082 -0.00016 0.00066 1.92090 A11 2.12053 -0.00004 0.00027 -0.00019 0.00008 2.12061 A12 1.92936 0.00018 -0.00018 0.00034 0.00016 1.92952 A13 1.62778 0.00005 0.00041 -0.00004 0.00037 1.62815 A14 1.47854 0.00004 0.00060 -0.00015 0.00045 1.47899 D1 1.94134 -0.00007 0.00546 0.00080 0.00626 1.94760 D2 -1.96666 -0.00003 0.00546 0.00065 0.00611 -1.96055 D3 -0.01391 0.00001 0.00481 0.00093 0.00574 -0.00817 D4 -1.93142 -0.00002 -0.00435 -0.00097 -0.00531 -1.93673 D5 1.95852 -0.00005 -0.00448 -0.00076 -0.00524 1.95328 D6 0.01292 -0.00001 -0.00446 -0.00086 -0.00533 0.00759 D7 1.96263 -0.00005 -0.00426 -0.00110 -0.00536 1.95727 D8 0.01388 -0.00001 -0.00480 -0.00093 -0.00573 0.00816 D9 -1.94643 -0.00018 -0.00443 -0.00128 -0.00570 -1.95213 D10 -0.01291 0.00001 0.00446 0.00086 0.00532 -0.00758 D11 -1.95306 0.00009 0.00542 0.00081 0.00622 -1.94684 D12 1.94043 -0.00001 0.00444 0.00091 0.00535 1.94577 Item Value Threshold Converged? Maximum Force 0.000182 0.000015 NO RMS Force 0.000060 0.000010 NO Maximum Displacement 0.015576 0.000060 NO RMS Displacement 0.006519 0.000040 NO Predicted change in Energy=-2.283171D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.356311 -1.360611 -0.623836 2 13 0 -5.222750 -0.386272 1.979578 3 17 0 -2.778514 -3.367873 -0.755805 4 17 0 -2.884939 0.020634 -2.124184 5 17 0 -5.600312 -1.233668 -0.128898 6 17 0 -5.894903 1.595312 2.065146 7 35 0 -2.765572 -0.437830 1.603175 8 35 0 -5.821784 -1.914320 3.556160 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348238 0.000000 3 Cl 2.092932 4.727214 0.000000 4 Cl 2.093101 4.740442 3.655921 0.000000 5 Cl 2.301438 2.303542 3.593102 3.595508 0.000000 6 Cl 4.734190 2.094227 6.504064 5.393512 3.592178 7 Br 2.481949 2.486375 3.761662 3.757344 3.416018 8 Br 4.884416 2.275826 5.474244 6.680973 3.753930 6 7 8 6 Cl 0.000000 7 Br 3.760292 0.000000 8 Br 3.813920 3.915942 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 -1.984021 -0.239394 0.240819 2 13 0 1.275836 0.523495 0.195766 3 17 0 -2.549285 -2.254093 0.198047 4 17 0 -3.396168 1.295817 0.414138 5 17 0 -0.314973 0.061746 1.796522 6 17 0 1.853594 2.530850 0.345802 7 35 0 -0.408940 0.253871 -1.612794 8 35 0 2.812442 -1.153207 0.112730 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5542698 0.2696145 0.2383338 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 790.6764949974 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= 694 LenP2D= 4116. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.80D-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= 0.999999 0.001413 0.000047 -0.000007 Ang= 0.16 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) = -2352.41110535 A.U. after 7 cycles NFock= 7 Conv=0.71D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4116. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000013227 0.000071098 -0.000076698 2 13 0.000046831 -0.000093787 0.000037644 3 17 0.000028046 -0.000009855 0.000050038 4 17 -0.000029078 0.000000726 -0.000017803 5 17 0.000003447 0.000003535 0.000027408 6 17 0.000021827 0.000006897 -0.000012407 7 35 0.000023857 -0.000005329 0.000000532 8 35 -0.000081703 0.000026715 -0.000008715 ------------------------------------------------------------------- Cartesian Forces: Max 0.000093787 RMS 0.000039574 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000167379 RMS 0.000053455 Search for a local minimum. Step number 30 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 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 DE= -1.44D-06 DEPred=-2.28D-07 R= 6.31D+00 TightC=F SS= 1.41D+00 RLast= 1.97D-02 DXNew= 1.7667D+00 5.9008D-02 Trust test= 6.31D+00 RLast= 1.97D-02 DXMaxT set to 1.05D+00 ITU= 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 0 0 0 1 0 Eigenvalues --- 0.00222 0.03781 0.04440 0.05803 0.08776 Eigenvalues --- 0.10506 0.11756 0.17106 0.17423 0.18590 Eigenvalues --- 0.19367 0.20275 0.21164 0.21932 0.22415 Eigenvalues --- 0.24386 2.46418 15.84698 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-2.48152062D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.32982 -0.99982 -2.08537 2.67551 -0.92013 Iteration 1 RMS(Cart)= 0.00676121 RMS(Int)= 0.00001502 Iteration 2 RMS(Cart)= 0.00001708 RMS(Int)= 0.00000103 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000103 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95507 0.00001 0.00019 -0.00001 0.00017 3.95524 R2 3.95539 0.00001 0.00017 -0.00007 0.00010 3.95549 R3 4.34909 -0.00001 0.00026 -0.00041 -0.00015 4.34893 R4 4.69020 0.00001 0.00026 -0.00049 -0.00023 4.68998 R5 4.35306 -0.00002 0.00105 -0.00015 0.00090 4.35396 R6 3.95751 0.00000 -0.00010 0.00008 -0.00002 3.95749 R7 4.69857 0.00002 0.00007 -0.00051 -0.00044 4.69813 R8 4.30069 0.00000 0.00021 -0.00039 -0.00017 4.30051 A1 2.12412 0.00004 0.00021 -0.00004 0.00017 2.12429 A2 1.91308 0.00004 0.00018 0.00006 0.00024 1.91332 A3 1.92564 -0.00010 -0.00033 -0.00035 -0.00068 1.92496 A4 1.91488 -0.00004 -0.00008 0.00000 -0.00008 1.91480 A5 1.92221 0.00006 0.00005 0.00034 0.00039 1.92260 A6 1.58940 -0.00001 -0.00010 -0.00002 -0.00011 1.58929 A7 1.91014 -0.00002 -0.00141 0.00039 -0.00102 1.90912 A8 1.58658 0.00000 -0.00022 -0.00007 -0.00029 1.58629 A9 1.92192 -0.00003 -0.00013 0.00001 -0.00012 1.92180 A10 1.92090 -0.00005 0.00023 -0.00032 -0.00009 1.92081 A11 2.12061 -0.00004 -0.00022 -0.00027 -0.00049 2.12012 A12 1.92952 0.00016 0.00172 0.00032 0.00204 1.93156 A13 1.62815 0.00001 0.00008 0.00001 0.00009 1.62824 A14 1.47899 0.00000 0.00028 0.00009 0.00037 1.47936 D1 1.94760 -0.00010 0.00455 0.00037 0.00492 1.95252 D2 -1.96055 -0.00005 0.00491 0.00038 0.00529 -1.95526 D3 -0.00817 0.00000 0.00492 0.00074 0.00566 -0.00252 D4 -1.93673 -0.00002 -0.00466 -0.00069 -0.00535 -1.94208 D5 1.95328 -0.00004 -0.00469 -0.00063 -0.00532 1.94797 D6 0.00759 0.00000 -0.00456 -0.00069 -0.00525 0.00234 D7 1.95727 -0.00007 -0.00497 -0.00105 -0.00601 1.95125 D8 0.00816 0.00000 -0.00490 -0.00074 -0.00564 0.00251 D9 -1.95213 -0.00017 -0.00665 -0.00106 -0.00771 -1.95984 D10 -0.00758 0.00000 0.00456 0.00069 0.00525 -0.00234 D11 -1.94684 0.00003 0.00613 0.00035 0.00648 -1.94036 D12 1.94577 -0.00001 0.00462 0.00073 0.00534 1.95112 Item Value Threshold Converged? Maximum Force 0.000167 0.000015 NO RMS Force 0.000053 0.000010 NO Maximum Displacement 0.013722 0.000060 NO RMS Displacement 0.006761 0.000040 NO Predicted change in Energy=-1.089899D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.356215 -1.360623 -0.624232 2 13 0 -5.221789 -0.387290 1.980737 3 17 0 -2.773355 -3.366078 -0.762703 4 17 0 -2.890191 0.026505 -2.120895 5 17 0 -5.599748 -1.240391 -0.125888 6 17 0 -5.890573 1.595766 2.057885 7 35 0 -2.764840 -0.444379 1.605174 8 35 0 -5.828378 -1.908136 3.561257 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348673 0.000000 3 Cl 2.093024 4.732279 0.000000 4 Cl 2.093155 4.736134 3.656221 0.000000 5 Cl 2.301357 2.304019 3.593407 3.595383 0.000000 6 Cl 4.728314 2.094215 6.503281 5.378389 3.591271 7 Br 2.481830 2.486143 3.760749 3.757796 3.415686 8 Br 4.891797 2.275733 5.491392 6.683010 3.754090 6 7 8 6 Cl 0.000000 7 Br 3.759967 0.000000 8 Br 3.813309 3.918432 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 -1.985403 -0.238462 0.241654 2 13 0 1.275321 0.522416 0.193122 3 17 0 -2.559122 -2.250929 0.201980 4 17 0 -3.390816 1.303151 0.413540 5 17 0 -0.313902 0.058276 1.795448 6 17 0 1.844722 2.532334 0.340592 7 35 0 -0.409388 0.243995 -1.613849 8 35 0 2.819561 -1.147410 0.115889 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5548631 0.2692266 0.2381600 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 790.7280519251 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= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.79D-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= 0.999999 0.001270 -0.000038 -0.000176 Ang= 0.15 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) = -2352.41110669 A.U. after 7 cycles NFock= 7 Conv=0.65D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000045415 0.000021524 -0.000095717 2 13 -0.000025445 -0.000092362 -0.000061870 3 17 0.000017529 0.000012953 0.000038332 4 17 -0.000022320 -0.000014889 0.000003076 5 17 0.000029049 0.000007657 0.000044457 6 17 0.000034976 0.000034366 0.000012547 7 35 0.000041709 0.000023822 0.000060847 8 35 -0.000030083 0.000006930 -0.000001672 ------------------------------------------------------------------- Cartesian Forces: Max 0.000095717 RMS 0.000040709 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082924 RMS 0.000037815 Search for a local minimum. Step number 31 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 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 DE= -1.34D-06 DEPred=-1.09D-07 R= 1.23D+01 TightC=F SS= 1.41D+00 RLast= 2.00D-02 DXNew= 1.7667D+00 6.0126D-02 Trust test= 1.23D+01 RLast= 2.00D-02 DXMaxT set to 1.05D+00 ITU= 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 0 0 0 1 0 Eigenvalues --- 0.00232 0.03639 0.04319 0.05839 0.07267 Eigenvalues --- 0.08659 0.11203 0.13548 0.17108 0.17868 Eigenvalues --- 0.19808 0.20224 0.21016 0.21824 0.22367 Eigenvalues --- 0.23469 2.46675 15.84881 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-1.24152913D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.90770 -0.95608 -1.21298 2.40214 -1.14078 Iteration 1 RMS(Cart)= 0.00263184 RMS(Int)= 0.00000371 Iteration 2 RMS(Cart)= 0.00000260 RMS(Int)= 0.00000279 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000279 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95524 -0.00001 -0.00004 0.00004 0.00000 3.95524 R2 3.95549 -0.00002 -0.00016 0.00005 -0.00011 3.95538 R3 4.34893 -0.00003 -0.00020 0.00011 -0.00009 4.34885 R4 4.68998 0.00005 -0.00021 0.00014 -0.00007 4.68991 R5 4.35396 -0.00005 0.00013 0.00009 0.00022 4.35419 R6 3.95749 0.00002 0.00027 -0.00007 0.00019 3.95769 R7 4.69813 0.00001 -0.00001 0.00014 0.00013 4.69826 R8 4.30051 0.00000 -0.00003 0.00000 -0.00003 4.30048 A1 2.12429 0.00002 0.00009 0.00020 0.00029 2.12458 A2 1.91332 0.00003 0.00026 0.00010 0.00036 1.91368 A3 1.92496 -0.00008 -0.00100 -0.00012 -0.00113 1.92383 A4 1.91480 -0.00003 -0.00018 -0.00015 -0.00033 1.91447 A5 1.92260 0.00004 0.00062 -0.00002 0.00060 1.92321 A6 1.58929 0.00001 0.00026 -0.00009 0.00017 1.58946 A7 1.90912 0.00004 -0.00007 0.00026 0.00019 1.90931 A8 1.58629 0.00003 0.00014 -0.00009 0.00006 1.58635 A9 1.92180 -0.00002 -0.00025 -0.00010 -0.00035 1.92145 A10 1.92081 -0.00008 -0.00064 -0.00041 -0.00105 1.91976 A11 2.12012 -0.00001 -0.00062 0.00024 -0.00038 2.11974 A12 1.93156 0.00005 0.00165 0.00000 0.00165 1.93320 A13 1.62824 0.00000 -0.00024 0.00010 -0.00013 1.62811 A14 1.47936 -0.00003 -0.00018 0.00008 -0.00009 1.47927 D1 1.95252 -0.00007 0.00065 0.00007 0.00072 1.95324 D2 -1.95526 -0.00004 0.00084 0.00031 0.00115 -1.95412 D3 -0.00252 0.00000 0.00158 0.00023 0.00180 -0.00071 D4 -1.94208 -0.00002 -0.00168 -0.00026 -0.00195 -1.94403 D5 1.94797 -0.00002 -0.00146 -0.00041 -0.00186 1.94610 D6 0.00234 0.00000 -0.00147 -0.00021 -0.00168 0.00066 D7 1.95125 -0.00008 -0.00222 -0.00065 -0.00287 1.94838 D8 0.00251 0.00000 -0.00158 -0.00022 -0.00180 0.00071 D9 -1.95984 -0.00007 -0.00336 -0.00018 -0.00354 -1.96338 D10 -0.00234 0.00000 0.00147 0.00021 0.00167 -0.00066 D11 -1.94036 -0.00004 0.00159 0.00002 0.00161 -1.93875 D12 1.95112 0.00000 0.00152 0.00007 0.00159 1.95271 Item Value Threshold Converged? Maximum Force 0.000083 0.000015 NO RMS Force 0.000038 0.000010 NO Maximum Displacement 0.007150 0.000060 NO RMS Displacement 0.002632 0.000040 NO Predicted change in Energy=-1.016681D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.356328 -1.360392 -0.624504 2 13 0 -5.221381 -0.388057 1.981015 3 17 0 -2.770487 -3.364924 -0.763727 4 17 0 -2.893224 0.028239 -2.120594 5 17 0 -5.599696 -1.242865 -0.124983 6 17 0 -5.887441 1.596098 2.056241 7 35 0 -2.764367 -0.446317 1.605595 8 35 0 -5.832162 -1.906410 3.562293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348520 0.000000 3 Cl 2.093022 4.733099 0.000000 4 Cl 2.093095 4.734639 3.656460 0.000000 5 Cl 2.301311 2.304137 3.593821 3.594879 0.000000 6 Cl 4.725861 2.094318 6.502258 5.373032 3.591691 7 Br 2.481792 2.486212 3.759254 3.758495 3.415915 8 Br 4.894605 2.275718 5.496869 6.683968 3.753710 6 7 8 6 Cl 0.000000 7 Br 3.758741 0.000000 8 Br 3.812979 3.920702 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 -1.985794 -0.238406 0.242182 2 13 0 1.274920 0.521743 0.192165 3 17 0 -2.561500 -2.250266 0.200654 4 17 0 -3.389147 1.304771 0.416101 5 17 0 -0.313217 0.055840 1.795224 6 17 0 1.841078 2.532812 0.337876 7 35 0 -0.410228 0.241752 -1.614248 8 35 0 2.822478 -1.145095 0.117275 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550563 0.2690836 0.2381032 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 790.7569214436 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= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.79D-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 0.000179 -0.000069 -0.000154 Ang= 0.03 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) = -2352.41110715 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000044263 -0.000006320 -0.000076600 2 13 -0.000046828 -0.000041799 -0.000078363 3 17 0.000006555 0.000002591 0.000013120 4 17 -0.000008846 -0.000005932 -0.000002354 5 17 0.000043045 0.000015269 0.000058082 6 17 0.000028928 0.000012461 0.000008488 7 35 0.000012776 0.000022720 0.000082361 8 35 0.000008635 0.000001009 -0.000004735 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082361 RMS 0.000036727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069169 RMS 0.000025006 Search for a local minimum. Step number 32 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 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 DE= -4.63D-07 DEPred=-1.02D-07 R= 4.55D+00 Trust test= 4.55D+00 RLast= 7.31D-03 DXMaxT set to 1.05D+00 ITU= 0 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 0 0 0 1 0 Eigenvalues --- 0.00224 0.03612 0.04033 0.04474 0.05766 Eigenvalues --- 0.08337 0.11195 0.13127 0.17109 0.17804 Eigenvalues --- 0.18711 0.20532 0.20575 0.21233 0.22103 Eigenvalues --- 0.22502 2.46190 15.84510 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-3.68256860D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.78035 -1.02309 0.00190 0.52967 -0.28883 Iteration 1 RMS(Cart)= 0.00076881 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000113 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95524 0.00000 -0.00007 0.00005 -0.00001 3.95522 R2 3.95538 0.00000 -0.00010 0.00004 -0.00007 3.95531 R3 4.34885 -0.00003 -0.00010 0.00010 0.00000 4.34885 R4 4.68991 0.00007 -0.00009 0.00010 0.00002 4.68992 R5 4.35419 -0.00006 -0.00003 0.00001 -0.00003 4.35416 R6 3.95769 0.00000 0.00013 -0.00006 0.00007 3.95776 R7 4.69826 -0.00001 0.00007 -0.00006 0.00001 4.69827 R8 4.30048 -0.00001 -0.00008 -0.00001 -0.00008 4.30040 A1 2.12458 0.00001 0.00013 0.00004 0.00017 2.12475 A2 1.91368 0.00001 0.00017 -0.00001 0.00016 1.91383 A3 1.92383 -0.00003 -0.00046 -0.00009 -0.00056 1.92328 A4 1.91447 -0.00001 -0.00018 -0.00001 -0.00020 1.91427 A5 1.92321 0.00002 0.00019 0.00014 0.00033 1.92353 A6 1.58946 -0.00001 0.00017 -0.00009 0.00008 1.58954 A7 1.90931 0.00004 0.00050 -0.00004 0.00047 1.90978 A8 1.58635 0.00002 0.00012 -0.00003 0.00009 1.58643 A9 1.92145 0.00000 -0.00020 0.00009 -0.00011 1.92134 A10 1.91976 -0.00005 -0.00067 -0.00012 -0.00079 1.91897 A11 2.11974 0.00002 -0.00006 0.00013 0.00006 2.11980 A12 1.93320 -0.00002 0.00036 -0.00007 0.00029 1.93350 A13 1.62811 0.00001 -0.00014 0.00006 -0.00008 1.62803 A14 1.47927 -0.00002 -0.00014 0.00007 -0.00008 1.47919 D1 1.95324 -0.00003 -0.00014 -0.00012 -0.00026 1.95298 D2 -1.95412 -0.00002 0.00003 -0.00009 -0.00006 -1.95418 D3 -0.00071 0.00001 0.00027 0.00002 0.00028 -0.00043 D4 -1.94403 -0.00001 -0.00042 0.00005 -0.00037 -1.94440 D5 1.94610 -0.00001 -0.00035 -0.00005 -0.00039 1.94571 D6 0.00066 -0.00001 -0.00025 -0.00002 -0.00026 0.00040 D7 1.94838 -0.00005 -0.00086 -0.00017 -0.00102 1.94735 D8 0.00071 -0.00001 -0.00027 -0.00002 -0.00028 0.00043 D9 -1.96338 0.00001 -0.00067 0.00005 -0.00062 -1.96399 D10 -0.00066 0.00001 0.00025 0.00002 0.00026 -0.00040 D11 -1.93875 -0.00003 -0.00024 0.00009 -0.00015 -1.93890 D12 1.95271 0.00001 0.00014 0.00009 0.00023 1.95294 Item Value Threshold Converged? Maximum Force 0.000069 0.000015 NO RMS Force 0.000025 0.000010 NO Maximum Displacement 0.002642 0.000060 NO RMS Displacement 0.000769 0.000040 NO Predicted change in Energy=-4.017302D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.356420 -1.360264 -0.624577 2 13 0 -5.221540 -0.388337 1.980868 3 17 0 -2.769557 -3.364527 -0.763250 4 17 0 -2.894196 0.028420 -2.120840 5 17 0 -5.599815 -1.243390 -0.125023 6 17 0 -5.886043 1.596368 2.056368 7 35 0 -2.764485 -0.446523 1.605676 8 35 0 -5.833029 -1.906373 3.562114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348381 0.000000 3 Cl 2.093015 4.732875 0.000000 4 Cl 2.093060 4.734367 3.656594 0.000000 5 Cl 2.301312 2.304123 3.594012 3.594602 0.000000 6 Cl 4.725266 2.094355 6.501786 5.372028 3.592301 7 Br 2.481801 2.486217 3.758534 3.758899 3.416052 8 Br 4.894916 2.275673 5.497258 6.684020 3.753520 6 7 8 6 Cl 0.000000 7 Br 3.757746 0.000000 8 Br 3.813040 3.921068 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 -1.985812 -0.238482 0.242239 2 13 0 1.274779 0.521593 0.192368 3 17 0 -2.561433 -2.250326 0.199191 4 17 0 -3.388947 1.304715 0.417311 5 17 0 -0.313188 0.054995 1.795375 6 17 0 1.840156 2.533007 0.336885 7 35 0 -0.410262 0.241804 -1.614183 8 35 0 2.822874 -1.144693 0.117645 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550773 0.2690842 0.2381084 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 790.7673507888 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= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.78D-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 -0.000063 0.000000 -0.000055 Ang= -0.01 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) = -2352.41110724 A.U. after 6 cycles NFock= 6 Conv=0.43D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000034818 -0.000014174 -0.000056899 2 13 -0.000029723 -0.000013371 -0.000073459 3 17 0.000001037 -0.000003913 -0.000000908 4 17 -0.000002516 -0.000000807 -0.000006543 5 17 0.000039000 0.000022952 0.000064868 6 17 0.000010029 -0.000002292 0.000000024 7 35 0.000010428 0.000017338 0.000072788 8 35 0.000006562 -0.000005734 0.000000129 ------------------------------------------------------------------- Cartesian Forces: Max 0.000073459 RMS 0.000031172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068112 RMS 0.000018887 Search for a local minimum. Step number 33 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 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 DE= -9.14D-08 DEPred=-4.02D-08 R= 2.27D+00 Trust test= 2.27D+00 RLast= 1.91D-03 DXMaxT set to 1.05D+00 ITU= 0 0 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 0 0 0 0 1 0 Eigenvalues --- 0.00201 0.03761 0.03926 0.04263 0.05847 Eigenvalues --- 0.07998 0.11081 0.12247 0.13188 0.17110 Eigenvalues --- 0.17888 0.20273 0.20668 0.21099 0.22056 Eigenvalues --- 0.22490 2.42890 15.80543 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-1.02858865D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.55238 -0.72785 0.17513 0.05445 -0.05411 Iteration 1 RMS(Cart)= 0.00018378 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95522 0.00000 0.00000 0.00001 0.00002 3.95524 R2 3.95531 0.00000 0.00000 0.00000 0.00000 3.95531 R3 4.34885 -0.00002 0.00000 0.00005 0.00005 4.34890 R4 4.68992 0.00007 0.00001 0.00007 0.00007 4.69000 R5 4.35416 -0.00007 0.00000 -0.00001 -0.00001 4.35415 R6 3.95776 -0.00001 -0.00001 -0.00001 -0.00002 3.95773 R7 4.69827 0.00000 0.00000 0.00005 0.00005 4.69832 R8 4.30040 0.00000 -0.00003 0.00004 0.00001 4.30041 A1 2.12475 0.00000 0.00003 -0.00003 0.00000 2.12475 A2 1.91383 0.00000 0.00002 -0.00001 0.00001 1.91384 A3 1.92328 0.00000 -0.00008 -0.00003 -0.00011 1.92317 A4 1.91427 0.00000 -0.00004 -0.00001 -0.00005 1.91423 A5 1.92353 0.00002 0.00006 0.00011 0.00016 1.92370 A6 1.58954 -0.00002 0.00001 -0.00003 -0.00002 1.58951 A7 1.90978 0.00001 0.00019 -0.00002 0.00017 1.90995 A8 1.58643 0.00001 0.00001 -0.00001 -0.00001 1.58643 A9 1.92134 0.00000 0.00001 0.00001 0.00003 1.92136 A10 1.91897 -0.00001 -0.00022 0.00000 -0.00021 1.91875 A11 2.11980 0.00001 0.00011 0.00002 0.00013 2.11993 A12 1.93350 -0.00002 -0.00012 -0.00002 -0.00013 1.93336 A13 1.62803 0.00002 0.00000 0.00003 0.00002 1.62805 A14 1.47919 -0.00001 0.00000 0.00001 0.00001 1.47919 D1 1.95298 0.00000 0.00007 -0.00007 0.00000 1.95298 D2 -1.95418 -0.00001 0.00009 -0.00013 -0.00003 -1.95421 D3 -0.00043 0.00001 0.00015 -0.00002 0.00013 -0.00030 D4 -1.94440 0.00000 -0.00015 0.00005 -0.00010 -1.94449 D5 1.94571 -0.00001 -0.00017 0.00002 -0.00015 1.94556 D6 0.00040 0.00000 -0.00014 0.00002 -0.00012 0.00028 D7 1.94735 -0.00001 -0.00035 0.00002 -0.00033 1.94703 D8 0.00043 -0.00001 -0.00015 0.00002 -0.00012 0.00030 D9 -1.96399 0.00001 -0.00003 0.00004 0.00002 -1.96398 D10 -0.00040 0.00000 0.00014 -0.00002 0.00012 -0.00028 D11 -1.93890 -0.00001 -0.00003 0.00000 -0.00003 -1.93893 D12 1.95294 0.00000 0.00014 -0.00002 0.00012 1.95306 Item Value Threshold Converged? Maximum Force 0.000068 0.000015 NO RMS Force 0.000019 0.000010 NO Maximum Displacement 0.000624 0.000060 NO RMS Displacement 0.000184 0.000040 NO Predicted change in Energy=-8.464150D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.356400 -1.360218 -0.624589 2 13 0 -5.221718 -0.388366 1.980812 3 17 0 -2.769354 -3.364442 -0.763201 4 17 0 -2.894378 0.028440 -2.120939 5 17 0 -5.599839 -1.243514 -0.125062 6 17 0 -5.885713 1.596494 2.056378 7 35 0 -2.764610 -0.446631 1.605808 8 35 0 -5.833074 -1.906390 3.562128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348436 0.000000 3 Cl 2.093024 4.732940 0.000000 4 Cl 2.093060 4.734406 3.656601 0.000000 5 Cl 2.301340 2.304117 3.594051 3.594567 0.000000 6 Cl 4.725162 2.094343 6.501739 5.371857 3.592499 7 Br 2.481840 2.486243 3.758437 3.759145 3.416059 8 Br 4.894978 2.275678 5.497341 6.684066 3.753554 6 7 8 6 Cl 0.000000 7 Br 3.757480 0.000000 8 Br 3.813168 3.920912 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 -1.985856 -0.238446 0.242162 2 13 0 1.274795 0.521635 0.192567 3 17 0 -2.561493 -2.250292 0.198972 4 17 0 -3.388981 1.304747 0.417359 5 17 0 -0.313292 0.054950 1.795422 6 17 0 1.839916 2.533145 0.336555 7 35 0 -0.410066 0.241649 -1.614158 8 35 0 2.822902 -1.144644 0.117795 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550761 0.2690858 0.2381080 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 790.7641836425 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= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.78D-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 0.000021 0.000018 -0.000008 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) = -2352.41110726 A.U. after 5 cycles NFock= 5 Conv=0.72D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000032841 -0.000017417 -0.000047918 2 13 -0.000014124 -0.000018072 -0.000070011 3 17 -0.000000590 -0.000001748 -0.000002867 4 17 -0.000001559 -0.000000185 -0.000003017 5 17 0.000035686 0.000026529 0.000067138 6 17 0.000000503 -0.000002500 -0.000001868 7 35 0.000012045 0.000016486 0.000060629 8 35 0.000000880 -0.000003093 -0.000002087 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070011 RMS 0.000028673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000071921 RMS 0.000017356 Search for a local minimum. Step number 34 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 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 DE= -1.73D-08 DEPred=-8.46D-09 R= 2.04D+00 Trust test= 2.04D+00 RLast= 6.14D-04 DXMaxT set to 1.05D+00 ITU= 0 0 0 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 0 0 0 0 1 0 Eigenvalues --- 0.00216 0.03649 0.03823 0.04659 0.05939 Eigenvalues --- 0.07356 0.08302 0.11065 0.12041 0.17111 Eigenvalues --- 0.17710 0.19256 0.20626 0.21062 0.21904 Eigenvalues --- 0.22065 2.17938 15.62722 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-6.94540122D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.67659 -0.78129 0.10636 0.00968 -0.01134 Iteration 1 RMS(Cart)= 0.00009559 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95524 0.00000 0.00002 0.00000 0.00002 3.95526 R2 3.95531 0.00000 0.00001 0.00000 0.00000 3.95531 R3 4.34890 -0.00002 0.00003 0.00001 0.00005 4.34895 R4 4.69000 0.00006 0.00005 0.00002 0.00006 4.69006 R5 4.35415 -0.00007 0.00001 -0.00004 -0.00004 4.35411 R6 3.95773 0.00000 -0.00002 0.00000 -0.00002 3.95771 R7 4.69832 0.00000 0.00003 -0.00005 -0.00003 4.69829 R8 4.30041 0.00000 0.00001 -0.00002 0.00000 4.30040 A1 2.12475 0.00000 -0.00002 0.00000 -0.00002 2.12473 A2 1.91384 0.00000 -0.00001 0.00000 -0.00001 1.91383 A3 1.92317 0.00000 -0.00002 -0.00001 -0.00003 1.92314 A4 1.91423 0.00000 -0.00001 -0.00002 -0.00004 1.91419 A5 1.92370 0.00001 0.00008 0.00005 0.00013 1.92383 A6 1.58951 -0.00001 -0.00003 -0.00001 -0.00004 1.58947 A7 1.90995 0.00000 0.00005 -0.00001 0.00004 1.90998 A8 1.58643 0.00001 -0.00002 0.00002 0.00000 1.58643 A9 1.92136 -0.00001 0.00003 -0.00003 0.00000 1.92136 A10 1.91875 0.00000 -0.00006 0.00001 -0.00006 1.91870 A11 2.11993 0.00001 0.00007 0.00002 0.00009 2.12002 A12 1.93336 -0.00001 -0.00010 0.00000 -0.00009 1.93327 A13 1.62805 0.00002 0.00003 0.00000 0.00002 1.62808 A14 1.47919 -0.00002 0.00002 0.00000 0.00001 1.47920 D1 1.95298 0.00000 0.00009 -0.00004 0.00004 1.95302 D2 -1.95421 0.00000 0.00005 -0.00007 -0.00002 -1.95424 D3 -0.00030 0.00000 0.00012 -0.00003 0.00010 -0.00021 D4 -1.94449 0.00000 -0.00009 0.00004 -0.00005 -1.94455 D5 1.94556 -0.00001 -0.00012 0.00000 -0.00012 1.94544 D6 0.00028 0.00000 -0.00011 0.00002 -0.00009 0.00019 D7 1.94703 0.00000 -0.00019 0.00004 -0.00015 1.94688 D8 0.00030 0.00000 -0.00012 0.00003 -0.00010 0.00021 D9 -1.96398 0.00000 -0.00002 0.00002 0.00000 -1.96397 D10 -0.00028 0.00000 0.00011 -0.00002 0.00009 -0.00019 D11 -1.93893 0.00000 0.00007 -0.00002 0.00006 -1.93887 D12 1.95306 0.00000 0.00012 -0.00005 0.00007 1.95313 Item Value Threshold Converged? Maximum Force 0.000072 0.000015 NO RMS Force 0.000017 0.000010 NO Maximum Displacement 0.000235 0.000060 NO RMS Displacement 0.000096 0.000040 NO Predicted change in Energy=-4.322275D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.356364 -1.360185 -0.624582 2 13 0 -5.221786 -0.388362 1.980804 3 17 0 -2.769275 -3.364402 -0.763230 4 17 0 -2.894488 0.028454 -2.120998 5 17 0 -5.599830 -1.243564 -0.125039 6 17 0 -5.885590 1.596552 2.056313 7 35 0 -2.764674 -0.446729 1.605933 8 35 0 -5.833080 -1.906391 3.562135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348474 0.000000 3 Cl 2.093033 4.733007 0.000000 4 Cl 2.093062 4.734431 3.656595 0.000000 5 Cl 2.301366 2.304097 3.594063 3.594545 0.000000 6 Cl 4.725089 2.094330 6.501716 5.371736 3.592521 7 Br 2.481873 2.486229 3.758427 3.759343 3.416038 8 Br 4.895004 2.275675 5.497407 6.684082 3.753531 6 7 8 6 Cl 0.000000 7 Br 3.757387 0.000000 8 Br 3.813249 3.920773 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 -1.985887 -0.238400 0.242093 2 13 0 1.274805 0.521678 0.192623 3 17 0 -2.561568 -2.250244 0.198992 4 17 0 -3.388998 1.304805 0.417327 5 17 0 -0.313336 0.055014 1.795400 6 17 0 1.839763 2.533239 0.336369 7 35 0 -0.409915 0.241456 -1.614178 8 35 0 2.822899 -1.144612 0.117927 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550750 0.2690870 0.2381087 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 790.7637220004 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= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.79D-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 0.000033 0.000013 -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) = -2352.41110727 A.U. after 5 cycles NFock= 5 Conv=0.45D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000035345 -0.000020582 -0.000043745 2 13 -0.000009251 -0.000022572 -0.000069150 3 17 -0.000000762 0.000000861 -0.000002839 4 17 -0.000000332 0.000000299 0.000000831 5 17 0.000034978 0.000026966 0.000064838 6 17 -0.000003630 -0.000000110 -0.000001103 7 35 0.000017039 0.000017207 0.000052131 8 35 -0.000002698 -0.000002068 -0.000000964 ------------------------------------------------------------------- Cartesian Forces: Max 0.000069150 RMS 0.000027733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000070665 RMS 0.000016495 Search for a local minimum. Step number 35 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 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 DE= -8.82D-09 DEPred=-4.32D-09 R= 2.04D+00 Trust test= 2.04D+00 RLast= 3.70D-04 DXMaxT set to 1.05D+00 ITU= 0 0 0 0 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 1 0 0 0 0 1 0 Eigenvalues --- 0.00208 0.03614 0.03694 0.04069 0.05963 Eigenvalues --- 0.06683 0.08128 0.11171 0.11796 0.16788 Eigenvalues --- 0.17113 0.18088 0.20779 0.21293 0.21433 Eigenvalues --- 0.22178 1.58708 15.33882 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-7.28470525D-09. DidBck=F Rises=F RFO-DIIS coefs: 2.30895 -1.42055 0.02699 0.10973 -0.02512 Iteration 1 RMS(Cart)= 0.00009886 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95526 0.00000 0.00002 -0.00001 0.00001 3.95527 R2 3.95531 0.00000 0.00001 -0.00001 0.00000 3.95532 R3 4.34895 -0.00002 0.00006 0.00000 0.00006 4.34901 R4 4.69006 0.00005 0.00007 0.00002 0.00009 4.69015 R5 4.35411 -0.00007 -0.00004 -0.00005 -0.00009 4.35402 R6 3.95771 0.00000 -0.00003 0.00001 -0.00002 3.95769 R7 4.69829 0.00000 -0.00004 0.00008 0.00004 4.69833 R8 4.30040 0.00000 0.00000 0.00002 0.00002 4.30043 A1 2.12473 0.00000 -0.00003 -0.00001 -0.00004 2.12470 A2 1.91383 0.00000 -0.00002 0.00001 -0.00001 1.91381 A3 1.92314 0.00000 -0.00002 0.00000 -0.00001 1.92312 A4 1.91419 0.00000 -0.00003 -0.00002 -0.00006 1.91414 A5 1.92383 0.00000 0.00014 0.00001 0.00015 1.92398 A6 1.58947 -0.00001 -0.00005 0.00001 -0.00004 1.58944 A7 1.90998 -0.00001 0.00000 0.00002 0.00001 1.91000 A8 1.58643 0.00001 0.00000 0.00001 0.00001 1.58644 A9 1.92136 -0.00001 -0.00001 -0.00003 -0.00004 1.92132 A10 1.91870 0.00001 -0.00001 0.00000 0.00000 1.91869 A11 2.12002 0.00000 0.00009 0.00001 0.00009 2.12011 A12 1.93327 0.00000 -0.00009 -0.00001 -0.00010 1.93317 A13 1.62808 0.00002 0.00003 0.00000 0.00003 1.62811 A14 1.47920 -0.00002 0.00002 -0.00003 0.00000 1.47920 D1 1.95302 0.00000 0.00009 -0.00002 0.00007 1.95309 D2 -1.95424 0.00000 0.00001 -0.00005 -0.00004 -1.95428 D3 -0.00021 0.00000 0.00013 -0.00003 0.00010 -0.00011 D4 -1.94455 0.00000 -0.00008 0.00002 -0.00006 -1.94461 D5 1.94544 0.00000 -0.00016 0.00001 -0.00014 1.94529 D6 0.00019 0.00000 -0.00012 0.00003 -0.00009 0.00010 D7 1.94688 0.00001 -0.00014 0.00004 -0.00010 1.94678 D8 0.00021 0.00000 -0.00013 0.00003 -0.00010 0.00011 D9 -1.96397 0.00000 -0.00003 0.00004 0.00001 -1.96396 D10 -0.00019 0.00000 0.00012 -0.00003 0.00009 -0.00010 D11 -1.93887 0.00000 0.00013 -0.00005 0.00007 -1.93879 D12 1.95313 0.00000 0.00010 -0.00006 0.00004 1.95317 Item Value Threshold Converged? Maximum Force 0.000071 0.000015 NO RMS Force 0.000016 0.000010 NO Maximum Displacement 0.000289 0.000060 NO RMS Displacement 0.000099 0.000040 NO Predicted change in Energy=-4.872432D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.356307 -1.360152 -0.624555 2 13 0 -5.221834 -0.388330 1.980806 3 17 0 -2.769220 -3.364371 -0.763289 4 17 0 -2.894618 0.028441 -2.121073 5 17 0 -5.599801 -1.243580 -0.124977 6 17 0 -5.885531 1.596612 2.056226 7 35 0 -2.764681 -0.446831 1.606085 8 35 0 -5.833095 -1.906417 3.562111 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348512 0.000000 3 Cl 2.093039 4.733096 0.000000 4 Cl 2.093063 4.734453 3.656566 0.000000 5 Cl 2.301397 2.304048 3.594076 3.594503 0.000000 6 Cl 4.725041 2.094320 6.501724 5.371643 3.592490 7 Br 2.481921 2.486250 3.758456 3.759584 3.416035 8 Br 4.895003 2.275688 5.497458 6.684079 3.753452 6 7 8 6 Cl 0.000000 7 Br 3.757391 0.000000 8 Br 3.813351 3.920663 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 -1.985909 -0.238341 0.242015 2 13 0 1.274821 0.521745 0.192640 3 17 0 -2.561663 -2.250176 0.199100 4 17 0 -3.389005 1.304870 0.417333 5 17 0 -0.313341 0.055133 1.795340 6 17 0 1.839649 2.533344 0.336202 7 35 0 -0.409778 0.241234 -1.614258 8 35 0 2.822872 -1.144610 0.118084 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550635 0.2690872 0.2381095 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 790.7631914407 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= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.79D-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 0.000042 0.000010 0.000001 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) = -2352.41110728 A.U. after 5 cycles NFock= 5 Conv=0.52D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000038652 -0.000023359 -0.000039448 2 13 -0.000004594 -0.000029686 -0.000064788 3 17 -0.000000552 0.000003214 -0.000001693 4 17 0.000001575 0.000001688 0.000005306 5 17 0.000035140 0.000026154 0.000059464 6 17 -0.000005502 0.000001885 0.000000591 7 35 0.000017136 0.000018048 0.000041745 8 35 -0.000004550 0.000002056 -0.000001177 ------------------------------------------------------------------- Cartesian Forces: Max 0.000064788 RMS 0.000026315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000065827 RMS 0.000015260 Search for a local minimum. Step number 36 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 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 DE= -1.05D-08 DEPred=-4.87D-09 R= 2.15D+00 Trust test= 2.15D+00 RLast= 4.00D-04 DXMaxT set to 1.05D+00 ITU= 0 0 0 0 0 1 1 1 1 0 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 1 0 0 0 0 1 Eigenvalues --- 0.00196 0.03630 0.03861 0.04058 0.05806 Eigenvalues --- 0.06108 0.07899 0.11093 0.11553 0.14857 Eigenvalues --- 0.17113 0.17884 0.20575 0.21285 0.21714 Eigenvalues --- 0.22399 1.09759 15.13942 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-7.37148114D-09. DidBck=F Rises=F RFO-DIIS coefs: 2.32037 -1.24666 -0.61116 0.60554 -0.06809 Iteration 1 RMS(Cart)= 0.00012509 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95527 0.00000 0.00001 -0.00001 0.00000 3.95527 R2 3.95532 0.00000 0.00000 0.00000 0.00000 3.95531 R3 4.34901 -0.00003 0.00005 -0.00001 0.00004 4.34906 R4 4.69015 0.00004 0.00009 0.00000 0.00008 4.69024 R5 4.35402 -0.00007 -0.00012 -0.00006 -0.00018 4.35384 R6 3.95769 0.00000 -0.00001 0.00001 0.00000 3.95769 R7 4.69833 0.00000 0.00002 -0.00001 0.00001 4.69834 R8 4.30043 0.00000 0.00002 -0.00001 0.00001 4.30044 A1 2.12470 0.00000 -0.00004 0.00001 -0.00003 2.12467 A2 1.91381 0.00000 -0.00001 0.00001 0.00000 1.91381 A3 1.92312 0.00000 0.00000 0.00001 0.00001 1.92313 A4 1.91414 0.00000 -0.00006 0.00000 -0.00007 1.91407 A5 1.92398 -0.00001 0.00015 -0.00003 0.00012 1.92410 A6 1.58944 -0.00001 -0.00003 0.00000 -0.00003 1.58941 A7 1.91000 -0.00001 -0.00004 0.00001 -0.00003 1.90997 A8 1.58644 0.00001 0.00002 0.00002 0.00004 1.58648 A9 1.92132 0.00000 -0.00007 0.00000 -0.00007 1.92126 A10 1.91869 0.00001 0.00005 0.00000 0.00006 1.91875 A11 2.12011 -0.00001 0.00007 0.00000 0.00007 2.12018 A12 1.93317 0.00000 -0.00005 -0.00003 -0.00008 1.93309 A13 1.62811 0.00001 0.00003 0.00000 0.00002 1.62813 A14 1.47920 -0.00002 -0.00001 -0.00001 -0.00003 1.47917 D1 1.95309 0.00000 0.00008 0.00004 0.00012 1.95321 D2 -1.95428 0.00001 -0.00004 0.00006 0.00001 -1.95426 D3 -0.00011 0.00000 0.00009 0.00003 0.00012 0.00001 D4 -1.94461 0.00000 -0.00006 -0.00004 -0.00010 -1.94471 D5 1.94529 0.00000 -0.00014 -0.00004 -0.00018 1.94511 D6 0.00010 0.00000 -0.00009 -0.00003 -0.00011 -0.00001 D7 1.94678 0.00001 -0.00003 -0.00002 -0.00005 1.94673 D8 0.00011 0.00000 -0.00009 -0.00003 -0.00012 -0.00001 D9 -1.96396 -0.00001 -0.00004 -0.00001 -0.00004 -1.96400 D10 -0.00010 0.00000 0.00009 0.00003 0.00011 0.00001 D11 -1.93879 0.00000 0.00011 0.00001 0.00012 -1.93868 D12 1.95317 0.00000 0.00001 0.00003 0.00004 1.95322 Item Value Threshold Converged? Maximum Force 0.000066 0.000015 NO RMS Force 0.000015 0.000010 NO Maximum Displacement 0.000326 0.000060 NO RMS Displacement 0.000125 0.000040 NO Predicted change in Energy=-4.388550D-09 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.356259 -1.360137 -0.624505 2 13 0 -5.221819 -0.388293 1.980799 3 17 0 -2.769170 -3.364344 -0.763403 4 17 0 -2.894790 0.028467 -2.121078 5 17 0 -5.599763 -1.243607 -0.124857 6 17 0 -5.885511 1.596654 2.056061 7 35 0 -2.764639 -0.446965 1.606247 8 35 0 -5.833135 -1.906403 3.562070 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348493 0.000000 3 Cl 2.093039 4.733182 0.000000 4 Cl 2.093061 4.734358 3.656532 0.000000 5 Cl 2.301421 2.303951 3.594096 3.594434 0.000000 6 Cl 4.724951 2.094317 6.501727 5.371416 3.592372 7 Br 2.481966 2.486255 3.758505 3.759777 3.416034 8 Br 4.894969 2.275693 5.497561 6.683992 3.753290 6 7 8 6 Cl 0.000000 7 Br 3.757466 0.000000 8 Br 3.813425 3.920569 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 -1.985907 -0.238280 0.241963 2 13 0 1.274805 0.521799 0.192585 3 17 0 -2.561818 -2.250075 0.199311 4 17 0 -3.388908 1.305007 0.417346 5 17 0 -0.313280 0.055264 1.795246 6 17 0 1.839521 2.533435 0.336050 7 35 0 -0.409678 0.240948 -1.614376 8 35 0 2.822837 -1.144590 0.118252 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550518 0.2690895 0.2381137 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 790.7678387380 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= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.79D-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 0.000052 0.000005 0.000005 Ang= 0.01 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) = -2352.41110729 A.U. after 5 cycles NFock= 5 Conv=0.55D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000041696 -0.000024393 -0.000036548 2 13 -0.000005008 -0.000031841 -0.000056482 3 17 0.000000032 0.000003852 -0.000000117 4 17 0.000004022 0.000003612 0.000008157 5 17 0.000035209 0.000022143 0.000047884 6 17 -0.000004302 0.000002971 0.000003069 7 35 0.000017216 0.000019108 0.000032654 8 35 -0.000005472 0.000004549 0.000001383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000056482 RMS 0.000024022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000053534 RMS 0.000013463 Search for a local minimum. Step number 37 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 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 DE= -1.32D-08 DEPred=-4.39D-09 R= 3.00D+00 Trust test= 3.00D+00 RLast= 4.66D-04 DXMaxT set to 1.05D+00 ITU= 0 0 0 0 0 0 1 1 1 1 0 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 0 0 0 Eigenvalues --- 0.00196 0.03558 0.03677 0.04198 0.05897 Eigenvalues --- 0.06219 0.07715 0.10215 0.11362 0.13167 Eigenvalues --- 0.17114 0.17765 0.20190 0.21315 0.21919 Eigenvalues --- 0.22616 0.66634 14.98998 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-7.45096745D-09. DidBck=F Rises=F RFO-DIIS coefs: 3.59926 -3.96290 -0.00470 2.12226 -0.75392 Iteration 1 RMS(Cart)= 0.00022814 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95527 0.00000 -0.00003 0.00001 -0.00002 3.95525 R2 3.95531 0.00000 -0.00002 0.00001 -0.00001 3.95530 R3 4.34906 -0.00003 0.00001 0.00002 0.00003 4.34908 R4 4.69024 0.00004 0.00007 0.00003 0.00010 4.69033 R5 4.35384 -0.00005 -0.00030 -0.00005 -0.00035 4.35349 R6 3.95769 0.00000 0.00003 -0.00001 0.00002 3.95771 R7 4.69834 0.00001 0.00004 0.00002 0.00006 4.69840 R8 4.30044 0.00000 0.00001 0.00001 0.00002 4.30046 A1 2.12467 0.00000 -0.00001 0.00000 -0.00001 2.12465 A2 1.91381 0.00001 0.00004 0.00001 0.00005 1.91386 A3 1.92313 0.00000 0.00001 0.00001 0.00002 1.92315 A4 1.91407 0.00001 -0.00009 0.00002 -0.00007 1.91400 A5 1.92410 -0.00001 0.00005 -0.00002 0.00003 1.92413 A6 1.58941 0.00000 0.00000 -0.00003 -0.00002 1.58938 A7 1.90997 0.00000 -0.00002 -0.00001 -0.00002 1.90995 A8 1.58648 0.00001 0.00008 -0.00001 0.00006 1.58654 A9 1.92126 0.00000 -0.00010 0.00005 -0.00005 1.92121 A10 1.91875 0.00000 0.00006 0.00001 0.00007 1.91882 A11 2.12018 -0.00001 0.00002 -0.00003 -0.00001 2.12017 A12 1.93309 0.00001 -0.00003 0.00000 -0.00003 1.93306 A13 1.62813 0.00001 0.00000 0.00003 0.00003 1.62816 A14 1.47917 -0.00001 -0.00008 0.00001 -0.00007 1.47910 D1 1.95321 0.00000 0.00016 0.00006 0.00021 1.95343 D2 -1.95426 0.00001 0.00010 0.00008 0.00018 -1.95408 D3 0.00001 0.00000 0.00014 0.00006 0.00020 0.00021 D4 -1.94471 0.00000 -0.00018 -0.00005 -0.00023 -1.94494 D5 1.94511 0.00000 -0.00022 -0.00004 -0.00026 1.94486 D6 -0.00001 0.00000 -0.00013 -0.00005 -0.00018 -0.00020 D7 1.94673 0.00001 -0.00005 -0.00005 -0.00010 1.94663 D8 -0.00001 0.00000 -0.00014 -0.00006 -0.00020 -0.00021 D9 -1.96400 -0.00001 -0.00012 -0.00006 -0.00018 -1.96418 D10 0.00001 0.00000 0.00013 0.00005 0.00018 0.00020 D11 -1.93868 0.00000 0.00011 0.00006 0.00017 -1.93850 D12 1.95322 0.00001 0.00005 0.00010 0.00015 1.95337 Item Value Threshold Converged? Maximum Force 0.000054 0.000015 NO RMS Force 0.000013 0.000010 NO Maximum Displacement 0.000545 0.000060 NO RMS Displacement 0.000228 0.000040 NO Predicted change in Energy=-3.973365D-10 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -3.356240 -1.360168 -0.624461 2 13 0 -5.221775 -0.388285 1.980751 3 17 0 -2.769029 -3.364306 -0.763664 4 17 0 -2.895043 0.028621 -2.120937 5 17 0 -5.599726 -1.243737 -0.124647 6 17 0 -5.885457 1.596685 2.055773 7 35 0 -2.764535 -0.447197 1.606409 8 35 0 -5.833283 -1.906239 3.562113 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348418 0.000000 3 Cl 2.093028 4.733337 0.000000 4 Cl 2.093055 4.734062 3.656505 0.000000 5 Cl 2.301434 2.303768 3.594162 3.594354 0.000000 6 Cl 4.724783 2.094328 6.501752 5.370876 3.592196 7 Br 2.482018 2.486288 3.758563 3.759860 3.416041 8 Br 4.895032 2.275705 5.497996 6.683861 3.753086 6 7 8 6 Cl 0.000000 7 Br 3.757597 0.000000 8 Br 3.813431 3.920560 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 -1.985910 -0.238220 0.241988 2 13 0 1.274737 0.521802 0.192501 3 17 0 -2.562199 -2.249902 0.199633 4 17 0 -3.388617 1.305328 0.417345 5 17 0 -0.313134 0.055330 1.795129 6 17 0 1.839314 2.533497 0.335838 7 35 0 -0.409652 0.240514 -1.614523 8 35 0 2.822911 -1.144482 0.118426 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550506 0.2690864 0.2381167 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 790.7773386406 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= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.79D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000071 -0.000003 0.000009 Ang= 0.01 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) = -2352.41110731 A.U. after 5 cycles NFock= 5 Conv=0.95D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 6 Len= 172