Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86606/Gau-5171.inp" -scrdir="/home/scan-user-1/run/86606/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 5172. 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 27-Jan-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6363593.cx1b/rwf ----------------------------------------------------- # opt b3lyp/gen geom=connectivity gfinput pseudo=read ----------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------- Al2Cl4Br2 C1 Optimisation ------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0.69079 -0.02193 0. Al 2.01671 -0.02193 0. Cl -0.51994 -1.90653 -0.00004 Cl 1.38016 -0.02492 -1.05554 Br 1.29651 -0.01885 1.07914 Cl -0.51987 1.86272 0. Cl 3.22737 -1.90658 -0.00004 Br 3.30851 1.98888 0.00006 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) 1.2607 estimate D2E/DX2 ! ! R3 R(1,5) 1.2375 estimate D2E/DX2 ! ! R4 R(1,6) 2.24 estimate D2E/DX2 ! ! R5 R(2,4) 1.2326 estimate D2E/DX2 ! ! R6 R(2,5) 1.2974 estimate D2E/DX2 ! ! R7 R(2,7) 2.24 estimate D2E/DX2 ! ! R8 R(2,8) 2.39 estimate D2E/DX2 ! ! A1 A(3,1,4) 107.07 estimate D2E/DX2 ! ! A2 A(3,1,5) 105.466 estimate D2E/DX2 ! ! A3 A(3,1,6) 114.5661 estimate D2E/DX2 ! ! A4 A(4,1,5) 117.5463 estimate D2E/DX2 ! ! A5 A(4,1,6) 107.3093 estimate D2E/DX2 ! ! A6 A(5,1,6) 105.2156 estimate D2E/DX2 ! ! A7 A(4,2,5) 115.1898 estimate D2E/DX2 ! ! A8 A(4,2,7) 106.0844 estimate D2E/DX2 ! ! A9 A(4,2,8) 106.3309 estimate D2E/DX2 ! ! A10 A(5,2,7) 107.5796 estimate D2E/DX2 ! ! A11 A(5,2,8) 107.3389 estimate D2E/DX2 ! ! A12 A(7,2,8) 114.5661 estimate D2E/DX2 ! ! A13 A(1,4,2) 64.2403 estimate D2E/DX2 ! ! A14 A(1,5,2) 63.0236 estimate D2E/DX2 ! ! D1 D(3,1,4,2) -118.3444 estimate D2E/DX2 ! ! D2 D(5,1,4,2) 0.001 estimate D2E/DX2 ! ! D3 D(6,1,4,2) 118.2043 estimate D2E/DX2 ! ! D4 D(3,1,5,2) 119.1969 estimate D2E/DX2 ! ! D5 D(4,1,5,2) -0.001 estimate D2E/DX2 ! ! D6 D(6,1,5,2) -119.3172 estimate D2E/DX2 ! ! D7 D(5,2,4,1) -0.001 estimate D2E/DX2 ! ! D8 D(7,2,4,1) 118.8799 estimate D2E/DX2 ! ! D9 D(8,2,4,1) -118.752 estimate D2E/DX2 ! ! D10 D(4,2,5,1) 0.001 estimate D2E/DX2 ! ! D11 D(7,2,5,1) -118.0455 estimate D2E/DX2 ! ! D12 D(8,2,5,1) 118.1896 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.690790 -0.021930 0.000000 2 13 0 2.016706 -0.021930 0.000000 3 17 0 -0.519940 -1.906534 -0.000045 4 17 0 1.380159 -0.024920 -1.055542 5 35 0 1.296512 -0.018854 1.079139 6 17 0 -0.519873 1.862718 0.000000 7 17 0 3.227368 -1.906577 -0.000039 8 35 0 3.308511 1.988876 0.000057 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 1.325916 0.000000 3 Cl 2.240000 3.160112 0.000000 4 Cl 1.260718 1.232627 2.874879 0.000000 5 Br 1.237518 1.297393 2.833280 2.136329 0.000000 6 Cl 2.240000 3.160083 3.769252 2.878796 2.829153 7 Cl 3.160083 2.240000 3.747309 2.840230 2.907977 8 Br 3.300879 2.390000 5.461800 2.981308 3.040318 6 7 8 6 Cl 0.000000 7 Cl 5.315017 0.000000 8 Br 3.830462 3.896298 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.787371 -0.443704 -0.144004 2 13 0 -0.160872 0.482536 -0.112893 3 17 0 2.969689 0.058945 -0.193294 4 17 0 0.270576 0.048960 -1.183049 5 35 0 0.378485 -0.031922 0.949019 6 17 0 0.336705 -2.637888 -0.151573 7 17 0 0.289793 2.676720 -0.105362 8 35 0 -2.489327 -0.053773 -0.060293 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8027453 0.5271887 0.3768592 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 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 6 17 No pseudopotential on this center. 7 17 No pseudopotential on this center. 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 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 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 1073.2272284003 Hartrees. Warning! Br atom 5 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= 711 LenP2D= 4547. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 9.84D-05 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2346.92243832 A.U. after 15 cycles NFock= 15 Conv=0.40D-08 -V/T= 1.9997 ********************************************************************** 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 -- -101.64219-101.51476-101.51441-101.51432 -56.30327 Alpha occ. eigenvalues -- -56.28395 -9.70792 -9.44799 -9.44782 -9.44772 Alpha occ. eigenvalues -- -7.46771 -7.44734 -7.43523 -7.20713 -7.20693 Alpha occ. eigenvalues -- -7.20682 -7.20330 -7.20316 -7.20306 -7.20306 Alpha occ. eigenvalues -- -7.20282 -7.20274 -4.71420 -4.59977 -3.25535 Alpha occ. eigenvalues -- -3.24848 -3.18652 -3.13102 -3.08540 -3.07503 Alpha occ. eigenvalues -- -1.17704 -1.05519 -0.83886 -0.82527 -0.81022 Alpha occ. eigenvalues -- -0.77562 -0.72877 -0.67446 -0.64230 -0.62866 Alpha occ. eigenvalues -- -0.59873 -0.51045 -0.40965 -0.39057 -0.36659 Alpha occ. eigenvalues -- -0.35629 -0.34589 -0.33958 -0.33200 -0.32756 Alpha occ. eigenvalues -- -0.32126 -0.31995 -0.30381 -0.29901 Alpha virt. eigenvalues -- -0.08190 -0.06937 0.00926 0.02236 0.04125 Alpha virt. eigenvalues -- 0.05162 0.05552 0.06723 0.07230 0.08901 Alpha virt. eigenvalues -- 0.09426 0.13800 0.14170 0.15215 0.16127 Alpha virt. eigenvalues -- 0.17832 0.19383 0.27068 0.28540 0.28815 Alpha virt. eigenvalues -- 0.31946 0.36498 0.40923 0.42993 0.43631 Alpha virt. eigenvalues -- 0.43903 0.45836 0.47395 0.48284 0.49461 Alpha virt. eigenvalues -- 0.50919 0.54807 0.56312 0.56850 0.58891 Alpha virt. eigenvalues -- 0.60295 0.61335 0.63730 0.65225 0.66942 Alpha virt. eigenvalues -- 0.67283 0.70623 0.74333 0.81550 0.83395 Alpha virt. eigenvalues -- 0.85037 0.86463 0.87437 0.87611 0.88086 Alpha virt. eigenvalues -- 0.88850 0.90229 0.92225 0.95429 0.96668 Alpha virt. eigenvalues -- 0.98687 1.05699 1.10255 1.15094 1.16972 Alpha virt. eigenvalues -- 1.18438 1.21803 1.27098 1.37303 1.40987 Alpha virt. eigenvalues -- 1.74968 2.41514 4.49600 19.64749 20.80767 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 16.445536 -3.937689 0.347376 0.152726 0.529485 0.330984 2 Al -3.937689 16.694103 0.016121 0.068896 0.267213 0.030816 3 Cl 0.347376 0.016121 16.990650 -0.043759 -0.067919 -0.011714 4 Cl 0.152726 0.068896 -0.043759 16.537042 -0.172366 -0.042574 5 Br 0.529485 0.267213 -0.067919 -0.172366 4.536849 -0.066807 6 Cl 0.330984 0.030816 -0.011714 -0.042574 -0.066807 16.990733 7 Cl 0.004345 0.365806 -0.006211 -0.051976 -0.050945 -0.000693 8 Br 0.066832 0.350737 -0.000665 -0.040650 -0.047124 -0.008328 7 8 1 Al 0.004345 0.066832 2 Al 0.365806 0.350737 3 Cl -0.006211 -0.000665 4 Cl -0.051976 -0.040650 5 Br -0.050945 -0.047124 6 Cl -0.000693 -0.008328 7 Cl 16.983280 -0.013956 8 Br -0.013956 6.885885 Mulliken charges: 1 1 Al -0.939594 2 Al -0.856003 3 Cl -0.223878 4 Cl 0.592662 5 Br 2.071613 6 Cl -0.222417 7 Cl -0.229651 8 Br -0.192731 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al -0.939594 2 Al -0.856003 3 Cl -0.223878 4 Cl 0.592662 5 Br 2.071613 6 Cl -0.222417 7 Cl -0.229651 8 Br -0.192731 Electronic spatial extent (au): = 1974.3240 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2477 Y= -0.0422 Z= 0.0286 Tot= 0.2529 Quadrupole moment (field-independent basis, Debye-Ang): XX= -118.6423 YY= -117.8334 ZZ= -90.0723 XY= 1.1870 XZ= 1.0528 YZ= -0.6683 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -9.7930 YY= -8.9841 ZZ= 18.7770 XY= 1.1870 XZ= 1.0528 YZ= -0.6683 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -80.7238 YYY= -3.8523 ZZZ= 26.1309 XYY= -27.4285 XXY= -1.0508 XXZ= 14.1022 XZZ= -18.6989 YZZ= -0.8340 YYZ= 13.2602 XYZ= -0.2362 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1583.3794 YYYY= -1353.2975 ZZZZ= -259.3466 XXXY= 22.7033 XXXZ= 24.8048 YYYX= 22.4950 YYYZ= -4.1240 ZZZX= 18.7963 ZZZY= -3.4600 XXYY= -464.3551 XXZZ= -295.5707 YYZZ= -260.0394 XXYZ= -1.0756 YYXZ= 7.4070 ZZXY= 3.6618 N-N= 1.073227228400D+03 E-N=-7.726137078323D+03 KE= 2.347643698887D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 711 LenP2D= 4547. 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 -3.761097053 -0.003082692 -0.746725227 2 13 3.714976322 -0.007540400 0.039893128 3 17 -0.009763841 0.008693882 -0.008060921 4 17 -0.060602027 -0.010964473 -3.855304752 5 35 0.106854936 0.012148142 4.583491703 6 17 -0.010114887 -0.008931312 -0.008397247 7 17 0.006447774 0.011324434 -0.002435563 8 35 0.013298777 -0.001647580 -0.002461121 ------------------------------------------------------------------- Cartesian Forces: Max 4.583491703 RMS 1.638013732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 3.160276803 RMS 0.977273494 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 0.14611 0.16694 0.17088 0.17088 Eigenvalues --- 0.17088 0.19073 0.20389 0.20679 0.22515 Eigenvalues --- 0.22516 0.22764 0.22793 0.25000 4.72454 Eigenvalues --- 9.61740 14.78459 16.41319 RFO step: Lambda=-2.55614017D+00 EMin= 8.88201649D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.539 Iteration 1 RMS(Cart)= 0.06845698 RMS(Int)= 0.00179444 Iteration 2 RMS(Cart)= 0.00180078 RMS(Int)= 0.00045097 Iteration 3 RMS(Cart)= 0.00000276 RMS(Int)= 0.00045096 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23299 -0.00204 0.00000 -0.00040 -0.00040 4.23258 R2 2.38241 2.44423 0.00000 0.06903 0.06871 2.45113 R3 2.33857 3.16028 0.00000 0.11514 0.11431 2.45288 R4 4.23299 -0.00205 0.00000 -0.00040 -0.00040 4.23258 R5 2.32933 2.76453 0.00000 0.07233 0.07316 2.40249 R6 2.45172 2.76754 0.00000 0.15045 0.15076 2.60248 R7 4.23299 -0.00604 0.00000 -0.00120 -0.00120 4.23179 R8 4.51645 0.00580 0.00000 0.00118 0.00118 4.51763 A1 1.86872 0.12667 0.00000 0.01918 0.01940 1.88812 A2 1.84073 0.16042 0.00000 0.02549 0.02560 1.86633 A3 1.99956 -0.03192 0.00000 -0.00567 -0.00619 1.99336 A4 2.05157 -0.56645 0.00000 -0.08747 -0.08815 1.96342 A5 1.87290 0.12588 0.00000 0.01905 0.01928 1.89218 A6 1.83636 0.16218 0.00000 0.02580 0.02591 1.86227 A7 2.01044 -0.44746 0.00000 -0.10813 -0.10724 1.90320 A8 1.85152 0.10996 0.00000 0.02644 0.02622 1.87774 A9 1.85583 0.11045 0.00000 0.02651 0.02631 1.88214 A10 1.87762 0.11566 0.00000 0.02739 0.02710 1.90472 A11 1.87342 0.11804 0.00000 0.02788 0.02760 1.90102 A12 1.99956 -0.02944 0.00000 -0.00549 -0.00627 1.99329 A13 1.12120 0.59163 0.00000 0.11494 0.11579 1.23699 A14 1.09997 0.42228 0.00000 0.08066 0.07960 1.17957 D1 -2.06550 0.05348 0.00000 0.00762 0.00788 -2.05762 D2 0.00002 -0.00022 0.00000 -0.00004 -0.00004 -0.00002 D3 2.06305 -0.05366 0.00000 -0.00760 -0.00787 2.05519 D4 2.08038 -0.06145 0.00000 -0.00944 -0.00993 2.07045 D5 -0.00002 0.00021 0.00000 0.00004 0.00003 0.00002 D6 -2.08248 0.05993 0.00000 0.00919 0.00968 -2.07280 D7 -0.00002 0.00020 0.00000 0.00004 0.00003 0.00002 D8 2.07485 -0.04186 0.00000 -0.01092 -0.01117 2.06368 D9 -2.07261 0.04021 0.00000 0.01064 0.01090 -2.06172 D10 0.00002 -0.00021 0.00000 -0.00004 -0.00003 -0.00002 D11 -2.06028 0.05261 0.00000 0.01329 0.01362 -2.04666 D12 2.06280 -0.04955 0.00000 -0.01264 -0.01299 2.04981 Item Value Threshold Converged? Maximum Force 3.160277 0.000450 NO RMS Force 0.977273 0.000300 NO Maximum Displacement 0.170132 0.001800 NO RMS Displacement 0.069641 0.001200 NO Predicted change in Energy=-1.123239D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.611218 -0.022269 0.004475 2 13 0 2.100561 -0.021568 0.001582 3 17 0 -0.604012 -1.903637 -0.013217 4 17 0 1.376052 -0.024614 -1.043112 5 35 0 1.286947 -0.019102 1.112720 6 17 0 -0.606120 1.857742 -0.012491 7 17 0 3.317045 -1.901651 -0.013170 8 35 0 3.398541 1.985949 -0.013218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 1.489346 0.000000 3 Cl 2.239787 3.295014 0.000000 4 Cl 1.297080 1.271341 2.917544 0.000000 5 Br 1.298009 1.377171 2.897401 2.157680 0.000000 6 Cl 2.239786 3.295167 3.761380 2.921378 2.893501 7 Cl 3.294525 2.239368 3.921058 2.889897 2.988799 8 Br 3.435465 2.390626 5.581157 3.032080 3.121985 6 7 8 6 Cl 0.000000 7 Cl 5.433624 0.000000 8 Br 4.006713 3.888454 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.901153 -0.407951 -0.145109 2 13 0 -0.273352 0.507231 -0.111495 3 17 0 3.015134 0.328657 -0.216813 4 17 0 0.271160 0.069298 -1.173583 5 35 0 0.396750 -0.000416 0.979311 6 17 0 0.704570 -2.638979 -0.167678 7 17 0 -0.076915 2.737947 -0.120654 8 35 0 -2.530994 -0.277822 -0.068618 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7713441 0.5015979 0.3593225 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 1043.0708922696 Hartrees. Warning! Br atom 5 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= 706 LenP2D= 4517. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.73D-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= 0.998580 0.000011 -0.000435 -0.053270 Ang= 6.11 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=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2348.12699166 A.U. after 15 cycles NFock= 15 Conv=0.85D-08 -V/T= 2.0012 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 706 LenP2D= 4517. 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 -3.026782289 -0.003720445 -0.521283379 2 13 2.927727339 -0.005123794 0.219124475 3 17 -0.003818463 0.011715447 -0.006204106 4 17 -0.075393840 -0.008329238 -3.204248332 5 35 0.174872688 0.008144845 3.521328500 6 17 -0.003932392 -0.011951449 -0.006505736 7 17 0.000258397 0.014453673 -0.000976819 8 35 0.007068561 -0.005189039 -0.001234603 ------------------------------------------------------------------- Cartesian Forces: Max 3.521328500 RMS 1.303150539 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 2.510472155 RMS 0.776826980 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= -1.20D+00 DEPred=-1.12D+00 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0414D-01 Trust test= 1.07D+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)= 0.12759423 RMS(Int)= 0.01890187 Iteration 2 RMS(Cart)= 0.02202324 RMS(Int)= 0.00263512 Iteration 3 RMS(Cart)= 0.00021935 RMS(Int)= 0.00263038 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00263038 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23258 -0.00772 -0.00081 0.00000 -0.00081 4.23178 R2 2.45113 2.02043 0.13743 0.00000 0.13664 2.58776 R3 2.45288 2.51047 0.22862 0.00000 0.22429 2.67717 R4 4.23258 -0.00784 -0.00081 0.00000 -0.00081 4.23177 R5 2.40249 2.31899 0.14632 0.00000 0.15064 2.55313 R6 2.60248 2.07887 0.30152 0.00000 0.30242 2.90489 R7 4.23179 -0.01198 -0.00239 0.00000 -0.00239 4.22940 R8 4.51763 -0.00052 0.00237 0.00000 0.00237 4.51999 A1 1.88812 0.08313 0.03880 0.00000 0.04019 1.92832 A2 1.86633 0.10740 0.05119 0.00000 0.05169 1.91802 A3 1.99336 -0.02406 -0.01238 0.00000 -0.01564 1.97772 A4 1.96342 -0.37764 -0.17631 0.00000 -0.18013 1.78328 A5 1.89218 0.08248 0.03856 0.00000 0.03997 1.93215 A6 1.86227 0.10878 0.05182 0.00000 0.05232 1.91459 A7 1.90320 -0.22295 -0.21448 0.00000 -0.20879 1.69441 A8 1.87774 0.05555 0.05244 0.00000 0.05125 1.92899 A9 1.88214 0.05627 0.05263 0.00000 0.05155 1.93369 A10 1.90472 0.05729 0.05419 0.00000 0.05249 1.95720 A11 1.90102 0.05966 0.05521 0.00000 0.05358 1.95460 A12 1.99329 -0.02057 -0.01254 0.00000 -0.01720 1.97609 A13 1.23699 0.31449 0.23158 0.00000 0.23634 1.47333 A14 1.17957 0.28610 0.15921 0.00000 0.15259 1.33216 D1 -2.05762 0.03705 0.01576 0.00000 0.01753 -2.04009 D2 -0.00002 -0.00022 -0.00007 0.00000 -0.00004 -0.00006 D3 2.05519 -0.03722 -0.01573 0.00000 -0.01750 2.03769 D4 2.07045 -0.04582 -0.01985 0.00000 -0.02297 2.04749 D5 0.00002 0.00021 0.00007 0.00000 0.00003 0.00005 D6 -2.07280 0.04512 0.01936 0.00000 0.02248 -2.05031 D7 0.00002 0.00021 0.00007 0.00000 0.00003 0.00005 D8 2.06368 -0.02194 -0.02234 0.00000 -0.02382 2.03986 D9 -2.06172 0.01988 0.02179 0.00000 0.02332 -2.03840 D10 -0.00002 -0.00021 -0.00007 0.00000 -0.00003 -0.00005 D11 -2.04666 0.02727 0.02724 0.00000 0.02916 -2.01750 D12 2.04981 -0.02496 -0.02597 0.00000 -0.02797 2.02184 Item Value Threshold Converged? Maximum Force 2.510472 0.000450 NO RMS Force 0.776827 0.000300 NO Maximum Displacement 0.357410 0.001800 NO RMS Displacement 0.145617 0.001200 NO Predicted change in Energy=-1.415450D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.445709 -0.023162 0.014225 2 13 0 2.273388 -0.020571 0.005878 3 17 0 -0.780670 -1.895999 -0.042402 4 17 0 1.368592 -0.023896 -0.997460 5 35 0 1.267453 -0.019727 1.168240 6 17 0 -0.787099 1.845516 -0.040090 7 17 0 3.505185 -1.888584 -0.042193 8 35 0 3.587674 1.977273 -0.042628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 1.827700 0.000000 3 Cl 2.239360 3.584248 0.000000 4 Cl 1.369386 1.351056 3.006033 0.000000 5 Br 1.416696 1.537203 3.029993 2.168064 0.000000 6 Cl 2.239357 3.584826 3.741521 3.009694 3.026611 7 Cl 3.583765 2.238103 4.285861 2.992428 3.156773 8 Br 3.725173 2.391878 5.838207 3.136990 3.292056 6 7 8 6 Cl 0.000000 7 Cl 5.689218 0.000000 8 Br 4.376757 3.866737 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 1.123910 -0.319937 -0.145127 2 13 0 -0.500434 0.516986 -0.105751 3 17 0 3.070554 0.780458 -0.265298 4 17 0 0.273492 0.101454 -1.132262 5 35 0 0.428340 0.057813 1.029825 6 17 0 1.359396 -2.546201 -0.200062 7 17 0 -0.738491 2.741887 -0.153166 8 35 0 -2.585749 -0.654407 -0.086260 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7330017 0.4459736 0.3252882 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 990.0818543983 Hartrees. Warning! Br atom 5 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= 704 LenP2D= 4455. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 4.60D-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= 0.996130 0.000338 -0.000776 -0.087888 Ang= 10.08 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=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2349.71359775 A.U. after 15 cycles NFock= 15 Conv=0.40D-08 -V/T= 2.0037 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 704 LenP2D= 4455. 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 -2.015561438 -0.003764815 -0.241323689 2 13 1.828679487 -0.003592855 0.350710460 3 17 0.005079597 0.016771069 -0.003325701 4 17 -0.063797612 -0.004775720 -2.259273674 5 35 0.251523059 0.003718583 2.155372418 6 17 0.005191266 -0.016937172 -0.003542880 7 17 -0.008841988 0.019199434 0.000949935 8 35 -0.002272371 -0.010618525 0.000433131 ------------------------------------------------------------------- Cartesian Forces: Max 2.259273674 RMS 0.851624607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.630464091 RMS 0.505745102 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 1.197 exceeds DXMaxT= 0.505 scaled by 0.843 Quartic linear search produced a step of 1.68547. Iteration 1 RMS(Cart)= 0.16295250 RMS(Int)= 0.07685222 Iteration 2 RMS(Cart)= 0.09436059 RMS(Int)= 0.01666113 Iteration 3 RMS(Cart)= 0.01458443 RMS(Int)= 0.00782816 Iteration 4 RMS(Cart)= 0.00015634 RMS(Int)= 0.00782750 Iteration 5 RMS(Cart)= 0.00000066 RMS(Int)= 0.00782750 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23178 -0.01672 -0.00136 0.00000 -0.00136 4.23042 R2 2.58776 1.41668 0.23030 0.00000 0.23367 2.82144 R3 2.67717 1.63046 0.37803 0.00000 0.36727 3.04444 R4 4.23177 -0.01691 -0.00136 0.00000 -0.00136 4.23041 R5 2.55313 1.61690 0.25390 0.00000 0.26490 2.81803 R6 2.90489 1.17451 0.50972 0.00000 0.50744 3.41233 R7 4.22940 -0.02091 -0.00403 0.00000 -0.00403 4.22537 R8 4.51999 -0.01013 0.00399 0.00000 0.00399 4.52398 A1 1.92832 0.02314 0.06774 0.00000 0.07153 1.99985 A2 1.91802 0.03539 0.08712 0.00000 0.08722 2.00523 A3 1.97772 -0.01218 -0.02637 0.00000 -0.03707 1.94065 A4 1.78328 -0.11389 -0.30361 0.00000 -0.31092 1.47237 A5 1.93215 0.02292 0.06737 0.00000 0.07120 2.00336 A6 1.91459 0.03620 0.08818 0.00000 0.08825 2.00283 A7 1.69441 0.06259 -0.35191 0.00000 -0.33549 1.35892 A8 1.92899 -0.01220 0.08637 0.00000 0.08383 2.01282 A9 1.93369 -0.01120 0.08688 0.00000 0.08460 2.01829 A10 1.95720 -0.01312 0.08846 0.00000 0.08408 2.04129 A11 1.95460 -0.01146 0.09031 0.00000 0.08611 2.04071 A12 1.97609 -0.00622 -0.02898 0.00000 -0.04272 1.93337 A13 1.47333 -0.05189 0.39834 0.00000 0.41210 1.88542 A14 1.33216 0.10319 0.25718 0.00000 0.23431 1.56647 D1 -2.04009 0.00919 0.02955 0.00000 0.03591 -2.00418 D2 -0.00006 -0.00025 -0.00006 0.00000 0.00004 -0.00002 D3 2.03769 -0.00919 -0.02950 0.00000 -0.03583 2.00186 D4 2.04749 -0.01709 -0.03871 0.00000 -0.04871 1.99878 D5 0.00005 0.00023 0.00006 0.00000 -0.00004 0.00001 D6 -2.05031 0.01717 0.03790 0.00000 0.04793 -2.00238 D7 0.00005 0.00024 0.00006 0.00000 -0.00003 0.00002 D8 2.03986 0.01177 -0.04014 0.00000 -0.04528 1.99458 D9 -2.03840 -0.01378 0.03930 0.00000 0.04460 -1.99380 D10 -0.00005 -0.00023 -0.00006 0.00000 0.00004 -0.00001 D11 -2.01750 -0.01404 0.04915 0.00000 0.05528 -1.96222 D12 2.02184 0.01516 -0.04714 0.00000 -0.05350 1.96834 Item Value Threshold Converged? Maximum Force 1.630464 0.000450 NO RMS Force 0.505745 0.000300 NO Maximum Displacement 0.634491 0.001800 NO RMS Displacement 0.259410 0.001200 NO Predicted change in Energy=-6.801506D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.156586 -0.025293 0.032852 2 13 0 2.571256 -0.018118 0.015738 3 17 0 -1.094735 -1.876663 -0.101824 4 17 0 1.358823 -0.022425 -0.852464 5 35 0 1.234728 -0.021150 1.229960 6 17 0 -1.108113 1.817373 -0.096001 7 17 0 3.838254 -1.856733 -0.101629 8 35 0 3.923432 1.953858 -0.103061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.414741 0.000000 3 Cl 2.238641 4.111873 0.000000 4 Cl 1.493039 1.491237 3.165692 0.000000 5 Br 1.611048 1.805727 3.262357 2.086119 0.000000 6 Cl 2.238635 4.113304 3.694065 3.169049 3.259946 7 Cl 4.114236 2.235971 4.933029 3.174274 3.452657 8 Br 4.257304 2.393988 6.313073 3.323329 3.592594 6 7 8 6 Cl 0.000000 7 Cl 6.161626 0.000000 8 Br 5.033401 3.811543 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 1.470469 -0.211514 -0.139024 2 13 0 -0.838841 0.492390 -0.088261 3 17 0 3.205186 1.187010 -0.354435 4 17 0 0.291031 0.126148 -0.989950 5 35 0 0.480131 0.120396 1.087573 6 17 0 2.132769 -2.346640 -0.257703 7 17 0 -1.512914 2.620537 -0.215466 8 35 0 -2.713970 -0.995577 -0.120341 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7151058 0.3569985 0.2736176 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 918.0406931374 Hartrees. Warning! Br atom 5 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= 700 LenP2D= 4317. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.65D-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= 0.996650 0.001216 -0.000971 -0.081773 Ang= 9.38 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=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2350.99690949 A.U. after 14 cycles NFock= 14 Conv=0.61D-08 -V/T= 2.0061 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4317. 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 -1.200698998 -0.003826251 -0.056929430 2 13 0.968320179 -0.003677864 0.269937492 3 17 0.015550713 0.022358841 0.000140856 4 17 -0.004231294 -0.001367810 -1.327296586 5 35 0.236710947 0.001026506 1.109035112 6 17 0.015915203 -0.022334050 -0.000012471 7 17 -0.019012812 0.023491449 0.002959770 8 35 -0.012553939 -0.015670820 0.002165257 ------------------------------------------------------------------- Cartesian Forces: Max 1.327296586 RMS 0.478975002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.902110088 RMS 0.286360845 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 2.009 exceeds DXMaxT= 0.505 scaled by 0.502 Quartic linear search produced a step of 1.00468. Iteration 1 RMS(Cart)= 0.17652389 RMS(Int)= 0.07679744 Iteration 2 RMS(Cart)= 0.09436646 RMS(Int)= 0.01948795 Iteration 3 RMS(Cart)= 0.01639781 RMS(Int)= 0.01120721 Iteration 4 RMS(Cart)= 0.00023137 RMS(Int)= 0.01120627 Iteration 5 RMS(Cart)= 0.00000227 RMS(Int)= 0.01120627 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.01120627 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23042 -0.02719 -0.00137 0.00000 -0.00137 4.22905 R2 2.82144 0.86464 0.23477 0.00000 0.24750 3.06893 R3 3.04444 0.88797 0.36899 0.00000 0.35481 3.39925 R4 4.23041 -0.02738 -0.00137 0.00000 -0.00137 4.22904 R5 2.81803 0.90211 0.26614 0.00000 0.28208 3.10010 R6 3.41233 0.52241 0.50981 0.00000 0.49952 3.91185 R7 4.22537 -0.03025 -0.00405 0.00000 -0.00405 4.22133 R8 4.52398 -0.02010 0.00401 0.00000 0.00401 4.52799 A1 1.99985 -0.02248 0.07187 0.00000 0.07529 2.07514 A2 2.00523 -0.01786 0.08762 0.00000 0.08536 2.09059 A3 1.94065 0.00315 -0.03724 0.00000 -0.05227 1.88838 A4 1.47237 0.09122 -0.31237 0.00000 -0.31201 1.16036 A5 2.00336 -0.02239 0.07153 0.00000 0.07502 2.07838 A6 2.00283 -0.01776 0.08866 0.00000 0.08632 2.08916 A7 1.35892 0.21805 -0.33706 0.00000 -0.31830 1.04062 A8 2.01282 -0.04827 0.08422 0.00000 0.08232 2.09514 A9 2.01829 -0.04709 0.08500 0.00000 0.08338 2.10167 A10 2.04129 -0.04722 0.08448 0.00000 0.08014 2.12142 A11 2.04071 -0.04665 0.08651 0.00000 0.08237 2.12308 A12 1.93337 0.01119 -0.04292 0.00000 -0.05986 1.87351 A13 1.88542 -0.29362 0.41403 0.00000 0.43280 2.31823 A14 1.56647 -0.01565 0.23541 0.00000 0.19751 1.76398 D1 -2.00418 -0.02006 0.03608 0.00000 0.04531 -1.95887 D2 -0.00002 -0.00029 0.00004 0.00000 0.00017 0.00015 D3 2.00186 0.01996 -0.03600 0.00000 -0.04516 1.95670 D4 1.99878 0.01591 -0.04894 0.00000 -0.06177 1.93701 D5 0.00001 0.00023 -0.00004 0.00000 -0.00010 -0.00009 D6 -2.00238 -0.01532 0.04816 0.00000 0.06103 -1.94136 D7 0.00002 0.00026 -0.00003 0.00000 -0.00016 -0.00014 D8 1.99458 0.04115 -0.04549 0.00000 -0.05393 1.94065 D9 -1.99380 -0.04258 0.04481 0.00000 0.05347 -1.94032 D10 -0.00001 -0.00023 0.00004 0.00000 0.00011 0.00009 D11 -1.96222 -0.04776 0.05554 0.00000 0.06465 -1.89757 D12 1.96834 0.04829 -0.05375 0.00000 -0.06314 1.90520 Item Value Threshold Converged? Maximum Force 0.902110 0.000450 NO RMS Force 0.286361 0.000300 NO Maximum Displacement 0.640283 0.001800 NO RMS Displacement 0.268933 0.001200 NO Predicted change in Energy=-1.641888D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.129072 -0.028051 0.054343 2 13 0 2.862555 -0.014867 0.028818 3 17 0 -1.411416 -1.847071 -0.180264 4 17 0 1.352166 -0.020900 -0.611453 5 35 0 1.201784 -0.023105 1.264510 6 17 0 -1.430979 1.778385 -0.169406 7 17 0 4.172940 -1.811888 -0.179990 8 35 0 4.262255 1.918346 -0.182987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.991765 0.000000 3 Cl 2.237918 4.654838 0.000000 4 Cl 1.624008 1.640505 3.340391 0.000000 5 Br 1.798807 2.070063 3.499005 1.881982 0.000000 6 Cl 2.237910 4.657197 3.625525 3.343461 3.497560 7 Cl 4.663077 2.233829 5.584467 3.369059 3.756873 8 Br 4.809214 2.396108 6.809473 3.523191 3.902686 6 7 8 6 Cl 0.000000 7 Cl 6.655380 0.000000 8 Br 5.694971 3.731304 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 1.794917 -0.155208 -0.126901 2 13 0 -1.130826 0.466407 -0.061515 3 17 0 3.423051 1.342853 -0.463461 4 17 0 0.322047 0.133882 -0.746967 5 35 0 0.538675 0.156034 1.122375 6 17 0 2.676635 -2.202370 -0.326757 7 17 0 -2.038788 2.494198 -0.293171 8 35 0 -2.914196 -1.130639 -0.163361 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7269529 0.2872749 0.2314921 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 862.9056476484 Hartrees. Warning! Br atom 5 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= 4204. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 4.47D-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= 0.999346 0.001840 -0.000798 -0.036100 Ang= 4.14 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=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2351.42291447 A.U. after 14 cycles NFock= 14 Conv=0.67D-08 -V/T= 2.0073 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 689 LenP2D= 4204. 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 -0.717292363 -0.003274078 -0.040010464 2 13 0.522968870 -0.004304515 0.112121960 3 17 0.023646061 0.024327434 0.003527124 4 17 0.062054312 0.000806751 -0.980888602 5 35 0.130561384 -0.000474338 0.892119627 6 17 0.024025407 -0.024128461 0.003357245 7 17 -0.026177558 0.023806230 0.005474217 8 35 -0.019786114 -0.016759023 0.004298893 ------------------------------------------------------------------- Cartesian Forces: Max 0.980888602 RMS 0.328216826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.587261620 RMS 0.216273699 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08882 0.14322 0.17079 0.17088 0.17088 Eigenvalues --- 0.17375 0.17401 0.18120 0.18291 0.20519 Eigenvalues --- 0.21945 0.22627 0.22823 0.45009 0.68031 Eigenvalues --- 8.31495 11.31985 16.91861 RFO step: Lambda=-9.58728973D-01 EMin= 8.88197097D-02 Quartic linear search produced a step of 0.15699. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.639 Iteration 1 RMS(Cart)= 0.07060714 RMS(Int)= 0.01733661 Iteration 2 RMS(Cart)= 0.01750351 RMS(Int)= 0.00114554 Iteration 3 RMS(Cart)= 0.00017264 RMS(Int)= 0.00113888 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00113888 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22905 -0.03370 -0.00021 -0.01990 -0.02011 4.20894 R2 3.06893 0.53157 0.03886 0.12246 0.16204 3.23097 R3 3.39925 0.58726 0.05570 0.18218 0.23741 3.63666 R4 4.22904 -0.03379 -0.00022 -0.01994 -0.02015 4.20888 R5 3.10010 0.46174 0.04428 0.12898 0.17391 3.27402 R6 3.91185 0.35998 0.07842 0.22610 0.30387 4.21573 R7 4.22133 -0.03501 -0.00064 -0.02064 -0.02128 4.20005 R8 4.52799 -0.02546 0.00063 -0.01599 -0.01537 4.51262 A1 2.07514 -0.07040 0.01182 -0.03929 -0.02812 2.04702 A2 2.09059 -0.06467 0.01340 -0.03480 -0.02207 2.06853 A3 1.88838 0.02399 -0.00821 0.00577 -0.00558 1.88280 A4 1.16036 0.31551 -0.04898 0.18854 0.14033 1.30069 A5 2.07838 -0.06992 0.01178 -0.03898 -0.02785 2.05053 A6 2.08916 -0.06513 0.01355 -0.03507 -0.02219 2.06697 A7 1.04062 0.36738 -0.04997 0.16580 0.11645 1.15707 A8 2.09514 -0.07929 0.01292 -0.03261 -0.02005 2.07509 A9 2.10167 -0.07833 0.01309 -0.03200 -0.01926 2.08241 A10 2.12142 -0.07251 0.01258 -0.02956 -0.01756 2.10386 A11 2.12308 -0.07314 0.01293 -0.02969 -0.01735 2.10573 A12 1.87351 0.03148 -0.00940 0.00623 -0.00589 1.86762 A13 2.31823 -0.49818 0.06795 -0.20666 -0.13782 2.18040 A14 1.76398 -0.18471 0.03101 -0.14769 -0.11896 1.64502 D1 -1.95887 -0.07408 0.00711 -0.04805 -0.03947 -1.99834 D2 0.00015 -0.00042 0.00003 -0.00022 -0.00019 -0.00004 D3 1.95670 0.07407 -0.00709 0.04811 0.03956 1.99626 D4 1.93701 0.07393 -0.00970 0.04650 0.03544 1.97245 D5 -0.00009 0.00021 -0.00002 0.00012 0.00012 0.00003 D6 -1.94136 -0.07320 0.00958 -0.04610 -0.03515 -1.97650 D7 -0.00014 0.00039 -0.00002 0.00021 0.00018 0.00004 D8 1.94065 0.08807 -0.00847 0.04237 0.03255 1.97320 D9 -1.94032 -0.08921 0.00839 -0.04296 -0.03323 -1.97355 D10 0.00009 -0.00022 0.00002 -0.00013 -0.00012 -0.00003 D11 -1.89757 -0.09660 0.01015 -0.04627 -0.03473 -1.93230 D12 1.90520 0.09702 -0.00991 0.04657 0.03528 1.94048 Item Value Threshold Converged? Maximum Force 0.587262 0.000450 NO RMS Force 0.216274 0.000300 NO Maximum Displacement 0.332084 0.001800 NO RMS Displacement 0.079303 0.001200 NO Predicted change in Energy=-5.531136D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.155682 -0.028553 0.053114 2 13 0 2.896443 -0.014558 0.017422 3 17 0 -1.435978 -1.835522 -0.184497 4 17 0 1.348229 -0.021058 -0.760184 5 35 0 1.178227 -0.023568 1.440241 6 17 0 -1.456048 1.765366 -0.173882 7 17 0 4.206336 -1.798895 -0.182928 8 35 0 4.298706 1.907636 -0.185716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.052366 0.000000 3 Cl 2.227275 4.703887 0.000000 4 Cl 1.709754 1.732536 3.372759 0.000000 5 Br 1.924437 2.230866 3.571696 2.206983 0.000000 6 Cl 2.227246 4.706262 3.600959 3.376245 3.570026 7 Cl 4.713494 2.222570 5.642433 3.415070 3.867286 8 Br 4.862864 2.387977 6.848200 3.571441 4.013811 6 7 8 6 Cl 0.000000 7 Cl 6.690787 0.000000 8 Br 5.756525 3.707683 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 1.821413 -0.151167 -0.157284 2 13 0 -1.167700 0.462994 -0.086931 3 17 0 3.433298 1.344525 -0.511522 4 17 0 0.314946 0.125174 -0.917184 5 35 0 0.574301 0.163653 1.274169 6 17 0 2.716340 -2.180939 -0.356671 7 17 0 -2.091887 2.471558 -0.313574 8 35 0 -2.940990 -1.134486 -0.163970 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6917983 0.2748476 0.2282011 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 843.1842088203 Hartrees. Warning! Br atom 5 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= 4183. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 4.90D-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= 0.999994 0.001304 -0.002019 -0.002433 Ang= 0.39 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=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2351.89698103 A.U. after 13 cycles NFock= 13 Conv=0.90D-08 -V/T= 2.0082 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 689 LenP2D= 4183. 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 -0.465822679 -0.002252049 0.012268272 2 13 0.334130931 -0.004519901 0.107598422 3 17 0.021053508 0.021511048 0.002982882 4 17 0.040629925 0.000355081 -0.580229984 5 35 0.091405254 -0.000199400 0.445571697 6 17 0.021388982 -0.021328070 0.002821417 7 17 -0.024341197 0.021815675 0.005022709 8 35 -0.018444725 -0.015382385 0.003964585 ------------------------------------------------------------------- Cartesian Forces: Max 0.580229984 RMS 0.192474666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.361272057 RMS 0.122865988 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.74D-01 DEPred=-5.53D-01 R= 8.57D-01 TightC=F SS= 1.41D+00 RLast= 5.36D-01 DXNew= 8.4853D-01 1.6081D+00 Trust test= 8.57D-01 RLast= 5.36D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.053 exceeds DXMaxT= 0.849 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10220288 RMS(Int)= 0.08879805 Iteration 2 RMS(Cart)= 0.05352630 RMS(Int)= 0.03082706 Iteration 3 RMS(Cart)= 0.02809411 RMS(Int)= 0.00374889 Iteration 4 RMS(Cart)= 0.00027640 RMS(Int)= 0.00374129 Iteration 5 RMS(Cart)= 0.00000049 RMS(Int)= 0.00374129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.20894 -0.02988 -0.04023 0.00000 -0.04023 4.16871 R2 3.23097 0.36127 0.32407 0.00000 0.32324 3.55420 R3 3.63666 0.32172 0.47481 0.00000 0.47750 4.11415 R4 4.20888 -0.02995 -0.04030 0.00000 -0.04030 4.16858 R5 3.27402 0.31382 0.34783 0.00000 0.34501 3.61902 R6 4.21573 0.16924 0.60775 0.00000 0.60819 4.82391 R7 4.20005 -0.03231 -0.04255 0.00000 -0.04255 4.15750 R8 4.51262 -0.02355 -0.03073 0.00000 -0.03073 4.48189 A1 2.04702 -0.03571 -0.05623 0.00000 -0.06168 1.98534 A2 2.06853 -0.03147 -0.04413 0.00000 -0.04764 2.02089 A3 1.88280 0.01466 -0.01117 0.00000 -0.02164 1.86116 A4 1.30069 0.13985 0.28067 0.00000 0.28289 1.58358 A5 2.05053 -0.03552 -0.05570 0.00000 -0.06113 1.98940 A6 2.06697 -0.03159 -0.04437 0.00000 -0.04786 2.01911 A7 1.15707 0.18252 0.23291 0.00000 0.22836 1.38544 A8 2.07509 -0.04334 -0.04010 0.00000 -0.04183 2.03326 A9 2.08241 -0.04257 -0.03853 0.00000 -0.04038 2.04203 A10 2.10386 -0.04194 -0.03513 0.00000 -0.03717 2.06669 A11 2.10573 -0.04198 -0.03471 0.00000 -0.03694 2.06878 A12 1.86762 0.02140 -0.01179 0.00000 -0.01946 1.84815 A13 2.18040 -0.26507 -0.27564 0.00000 -0.28106 1.89934 A14 1.64502 -0.05730 -0.23793 0.00000 -0.23020 1.41482 D1 -1.99834 -0.02889 -0.07894 0.00000 -0.07470 -2.07305 D2 -0.00004 -0.00026 -0.00038 0.00000 -0.00045 -0.00049 D3 1.99626 0.02882 0.07912 0.00000 0.07486 2.07112 D4 1.97245 0.02778 0.07088 0.00000 0.06942 2.04188 D5 0.00003 0.00017 0.00023 0.00000 0.00032 0.00035 D6 -1.97650 -0.02730 -0.07030 0.00000 -0.06884 -2.04534 D7 0.00004 0.00024 0.00035 0.00000 0.00038 0.00042 D8 1.97320 0.03714 0.06510 0.00000 0.06193 2.03513 D9 -1.97355 -0.03798 -0.06645 0.00000 -0.06347 -2.03702 D10 -0.00003 -0.00018 -0.00024 0.00000 -0.00032 -0.00035 D11 -1.93230 -0.04391 -0.06947 0.00000 -0.06641 -1.99871 D12 1.94048 0.04435 0.07056 0.00000 0.06761 2.00809 Item Value Threshold Converged? Maximum Force 0.361272 0.000450 NO RMS Force 0.122866 0.000300 NO Maximum Displacement 0.690648 0.001800 NO RMS Displacement 0.161351 0.001200 NO Predicted change in Energy=-1.123248D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.163422 -0.029240 0.051325 2 13 0 2.922980 -0.014059 -0.007045 3 17 0 -1.449454 -1.805305 -0.189713 4 17 0 1.337811 -0.021597 -1.081664 5 35 0 1.125734 -0.024376 1.805716 6 17 0 -1.470234 1.732828 -0.179828 7 17 0 4.238863 -1.768044 -0.186530 8 35 0 4.337953 1.880642 -0.188690 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.086991 0.000000 3 Cl 2.205988 4.728648 0.000000 4 Cl 1.880803 1.915105 3.427249 0.000000 5 Br 2.177117 2.552705 3.712821 2.895160 0.000000 6 Cl 2.205918 4.730941 3.538208 3.431681 3.710688 7 Cl 4.739212 2.200052 5.688440 3.502492 4.086685 8 Br 4.895675 2.371715 6.861507 3.662891 4.233804 6 7 8 6 Cl 0.000000 7 Cl 6.697010 0.000000 8 Br 5.810074 3.650032 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 1.822880 -0.145597 -0.223972 2 13 0 -1.204529 0.452105 -0.139935 3 17 0 3.417371 1.324828 -0.626253 4 17 0 0.288000 0.092118 -1.284659 5 35 0 0.658964 0.190455 1.584952 6 17 0 2.742525 -2.141822 -0.412162 7 17 0 -2.157799 2.422615 -0.360377 8 35 0 -2.972398 -1.128917 -0.146396 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6165988 0.2551619 0.2262638 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 814.1253585825 Hartrees. Warning! Br atom 5 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= 688 LenP2D= 4146. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.26D-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= 0.999961 0.005924 -0.005999 -0.002458 Ang= 1.01 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.28089395 A.U. after 13 cycles NFock= 13 Conv=0.68D-08 -V/T= 2.0092 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 688 LenP2D= 4146. 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 -0.197140816 -0.001052668 0.049464519 2 13 0.138119482 -0.004086464 0.073489449 3 17 0.018648045 0.015941173 0.002566142 4 17 0.022316048 -0.000084263 -0.213870071 5 35 0.038989655 -0.000080378 0.077812464 6 17 0.018879255 -0.015751754 0.002427128 7 17 -0.022436904 0.016933595 0.004449839 8 35 -0.017374765 -0.011819241 0.003660530 ------------------------------------------------------------------- Cartesian Forces: Max 0.213870071 RMS 0.071327872 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.160559583 RMS 0.041480373 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 ITU= 0 1 0 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.108 exceeds DXMaxT= 0.849 scaled by 0.805 Quartic linear search produced a step of 1.61004. Iteration 1 RMS(Cart)= 0.12826233 RMS(Int)= 0.19326889 Iteration 2 RMS(Cart)= 0.11355084 RMS(Int)= 0.11355698 Iteration 3 RMS(Cart)= 0.04598783 RMS(Int)= 0.06183900 Iteration 4 RMS(Cart)= 0.03534912 RMS(Int)= 0.02340680 Iteration 5 RMS(Cart)= 0.01906330 RMS(Int)= 0.01023492 Iteration 6 RMS(Cart)= 0.00018412 RMS(Int)= 0.01023399 Iteration 7 RMS(Cart)= 0.00000081 RMS(Int)= 0.01023399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.16871 -0.02399 -0.06477 0.00000 -0.06477 4.10395 R2 3.55420 0.16056 0.52042 0.00000 0.52538 4.07959 R3 4.11415 0.07525 0.76879 0.00000 0.77644 4.89060 R4 4.16858 -0.02402 -0.06489 0.00000 -0.06489 4.10369 R5 3.61902 0.13199 0.55547 0.00000 0.54884 4.16786 R6 4.82391 0.01672 0.97921 0.00000 0.97403 5.79794 R7 4.15750 -0.02728 -0.06851 0.00000 -0.06851 4.08898 R8 4.48189 -0.02009 -0.04948 0.00000 -0.04948 4.43241 A1 1.98534 -0.00752 -0.09931 0.00000 -0.11641 1.86893 A2 2.02089 -0.00505 -0.07670 0.00000 -0.09088 1.93001 A3 1.86116 0.01146 -0.03483 0.00000 -0.06249 1.79867 A4 1.58358 0.01129 0.45547 0.00000 0.46352 2.04710 A5 1.98940 -0.00751 -0.09842 0.00000 -0.11553 1.87387 A6 2.01911 -0.00485 -0.07705 0.00000 -0.09133 1.92778 A7 1.38544 0.03656 0.36767 0.00000 0.34891 1.73435 A8 2.03326 -0.01217 -0.06734 0.00000 -0.07110 1.96217 A9 2.04203 -0.01145 -0.06501 0.00000 -0.06919 1.97284 A10 2.06669 -0.01560 -0.05985 0.00000 -0.06444 2.00225 A11 2.06878 -0.01517 -0.05948 0.00000 -0.06474 2.00405 A12 1.84815 0.01653 -0.03134 0.00000 -0.05117 1.79698 A13 1.89934 -0.06300 -0.45252 0.00000 -0.45554 1.44381 A14 1.41482 0.01515 -0.37062 0.00000 -0.35690 1.05793 D1 -2.07305 0.00167 -0.12028 0.00000 -0.10854 -2.18159 D2 -0.00049 -0.00018 -0.00072 0.00000 -0.00093 -0.00142 D3 2.07112 -0.00177 0.12053 0.00000 0.10882 2.17993 D4 2.04188 -0.00355 0.11177 0.00000 0.10860 2.15048 D5 0.00035 0.00014 0.00052 0.00000 0.00081 0.00116 D6 -2.04534 0.00379 -0.11083 0.00000 -0.10768 -2.15302 D7 0.00042 0.00016 0.00062 0.00000 0.00065 0.00108 D8 2.03513 -0.00082 0.09972 0.00000 0.09135 2.12649 D9 -2.03702 0.00033 -0.10218 0.00000 -0.09430 -2.13132 D10 -0.00035 -0.00015 -0.00052 0.00000 -0.00067 -0.00102 D11 -1.99871 -0.00428 -0.10692 0.00000 -0.09855 -2.09726 D12 2.00809 0.00483 0.10885 0.00000 0.10071 2.10880 Item Value Threshold Converged? Maximum Force 0.160560 0.000450 NO RMS Force 0.041480 0.000300 NO Maximum Displacement 1.150627 0.001800 NO RMS Displacement 0.280863 0.001200 NO Predicted change in Energy=-3.789454D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.038185 -0.029274 0.051891 2 13 0 2.844193 -0.013796 -0.050749 3 17 0 -1.357310 -1.737164 -0.191766 4 17 0 1.309418 -0.023181 -1.634659 5 35 0 1.017888 -0.025186 2.414602 6 17 0 -1.378353 1.663189 -0.183222 7 17 0 4.185482 -1.705915 -0.191080 8 35 0 4.297098 1.822176 -0.191447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.884246 0.000000 3 Cl 2.171716 4.543402 0.000000 4 Cl 2.158824 2.205536 3.482975 0.000000 5 Br 2.587993 3.068138 3.919897 4.059742 0.000000 6 Cl 2.171580 4.545296 3.400429 3.489215 3.916793 7 Cl 4.550772 2.163797 5.542880 3.631427 4.432615 8 Br 4.720355 2.345533 6.681409 3.796635 4.577931 6 7 8 6 Cl 0.000000 7 Cl 6.504397 0.000000 8 Br 5.677683 3.529856 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 1.662260 -0.333254 -0.196662 2 13 0 -1.161649 0.206376 -0.427337 3 17 0 3.258557 0.434541 -1.453116 4 17 0 0.171462 -1.177191 -1.510364 5 35 0 0.878060 1.472638 1.483068 6 17 0 2.611778 -1.982043 0.850080 7 17 0 -2.151452 1.603796 -1.750032 8 35 0 -2.953597 -0.881076 0.625228 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4983936 0.2379123 0.2344102 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 790.5543459997 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 691 LenP2D= 4127. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 4.30D-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= 0.941551 0.336154 -0.019690 0.009712 Ang= 39.37 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.34434298 A.U. after 14 cycles NFock= 14 Conv=0.44D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 691 LenP2D= 4127. 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 -0.075867576 -0.000422982 0.028648488 2 13 0.055272749 -0.002142842 0.009932771 3 17 0.017564687 0.005307294 0.003998508 4 17 0.013616894 -0.000185822 -0.011175327 5 35 0.010036832 -0.000103360 -0.044560869 6 17 0.017710854 -0.005126519 0.003836308 7 17 -0.021022096 0.007118214 0.004910752 8 35 -0.017312344 -0.004443982 0.004409369 ------------------------------------------------------------------- Cartesian Forces: Max 0.075867576 RMS 0.023887639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034858749 RMS 0.016317706 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 0 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08888 0.11714 0.14532 0.16841 0.17088 Eigenvalues --- 0.17088 0.17136 0.19338 0.20566 0.20895 Eigenvalues --- 0.21383 0.21421 0.22949 0.22958 0.60339 Eigenvalues --- 7.78744 14.11131 16.13751 RFO step: Lambda=-1.86109818D-02 EMin= 8.88827461D-02 Quartic linear search produced a step of -0.36122. Iteration 1 RMS(Cart)= 0.10836559 RMS(Int)= 0.02826611 Iteration 2 RMS(Cart)= 0.02506730 RMS(Int)= 0.00173518 Iteration 3 RMS(Cart)= 0.00009490 RMS(Int)= 0.00173372 Iteration 4 RMS(Cart)= 0.00000015 RMS(Int)= 0.00173372 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10395 -0.01529 0.02339 -0.09357 -0.07017 4.03378 R2 4.07959 0.03100 -0.18978 0.01667 -0.17363 3.90596 R3 4.89060 -0.01953 -0.28047 0.01756 -0.26394 4.62666 R4 4.10369 -0.01534 0.02344 -0.09375 -0.07031 4.03338 R5 4.16786 0.01360 -0.19825 0.01638 -0.18098 3.98688 R6 5.79794 -0.01858 -0.35184 0.01964 -0.33160 5.46634 R7 4.08898 -0.01892 0.02475 -0.11125 -0.08651 4.00248 R8 4.43241 -0.01447 0.01787 -0.14794 -0.13006 4.30235 A1 1.86893 0.00753 0.04205 -0.00525 0.03608 1.90501 A2 1.93001 0.00297 0.03283 -0.01414 0.01808 1.94808 A3 1.79867 0.02086 0.02257 0.07970 0.10518 1.90385 A4 2.04710 -0.03486 -0.16743 -0.02714 -0.19779 1.84931 A5 1.87387 0.00738 0.04173 -0.00561 0.03543 1.90930 A6 1.92778 0.00339 0.03299 -0.01299 0.01934 1.94712 A7 1.73435 -0.02111 -0.12603 -0.01963 -0.14467 1.58968 A8 1.96217 0.00399 0.02568 -0.00313 0.01919 1.98136 A9 1.97284 0.00478 0.02499 0.00004 0.02188 1.99472 A10 2.00225 -0.00605 0.02328 -0.03702 -0.01457 1.98768 A11 2.00405 -0.00563 0.02338 -0.03539 -0.01247 1.99158 A12 1.79698 0.02278 0.01849 0.08790 0.10806 1.90504 A13 1.44381 0.02694 0.16455 0.02740 0.19429 1.63810 A14 1.05793 0.02903 0.12892 0.01937 0.14817 1.20610 D1 -2.18159 0.01512 0.03921 0.04257 0.07977 -2.10182 D2 -0.00142 -0.00016 0.00034 -0.00081 -0.00034 -0.00176 D3 2.17993 -0.01522 -0.03931 -0.04324 -0.08048 2.09946 D4 2.15048 -0.01437 -0.03923 -0.04005 -0.07732 2.07315 D5 0.00116 0.00013 -0.00029 0.00066 0.00021 0.00137 D6 -2.15302 0.01451 0.03889 0.04096 0.07795 -2.07506 D7 0.00108 0.00014 -0.00024 0.00063 0.00035 0.00143 D8 2.12649 -0.01756 -0.03300 -0.05569 -0.08760 2.03889 D9 -2.13132 0.01737 0.03406 0.05430 0.08762 -2.04370 D10 -0.00102 -0.00013 0.00024 -0.00059 -0.00027 -0.00129 D11 -2.09726 0.01114 0.03560 0.03241 0.06405 -2.03321 D12 2.10880 -0.01051 -0.03638 -0.02966 -0.06222 2.04658 Item Value Threshold Converged? Maximum Force 0.034859 0.000450 NO RMS Force 0.016318 0.000300 NO Maximum Displacement 0.464396 0.001800 NO RMS Displacement 0.116868 0.001200 NO Predicted change in Energy=-1.182959D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.127752 -0.028025 0.038150 2 13 0 2.921827 -0.011339 -0.060153 3 17 0 -1.337150 -1.773761 -0.176803 4 17 0 1.321815 -0.021795 -1.435273 5 35 0 1.078219 -0.022977 2.168854 6 17 0 -1.358244 1.703384 -0.170817 7 17 0 4.143578 -1.737871 -0.171605 8 35 0 4.237939 1.843233 -0.168784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.051208 0.000000 3 Cl 2.134583 4.610707 0.000000 4 Cl 2.066944 2.109765 3.423919 0.000000 5 Br 2.448324 2.892662 3.794912 3.612350 0.000000 6 Cl 2.134375 4.612107 3.477215 3.428966 3.793512 7 Cl 4.605630 2.118020 5.480847 3.536117 4.220786 8 Br 4.754333 2.276706 6.645625 3.685934 4.350991 6 7 8 6 Cl 0.000000 7 Cl 6.489398 0.000000 8 Br 5.597931 3.582348 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 1.759334 -0.167373 -0.311254 2 13 0 -1.229010 0.442888 -0.226069 3 17 0 3.274834 1.262045 -0.776517 4 17 0 0.226060 -0.002200 -1.687498 5 35 0 0.749970 0.267932 1.876435 6 17 0 2.595068 -2.128674 -0.413244 7 17 0 -2.082606 2.369193 -0.442238 8 35 0 -2.896292 -1.099015 -0.064531 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5422517 0.2514834 0.2393279 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 804.6857699088 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= 4153. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 4.88D-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= 0.948167 -0.317551 0.011169 -0.004046 Ang= -37.06 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.37165882 A.U. after 11 cycles NFock= 11 Conv=0.94D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 691 LenP2D= 4153. 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 -0.072309523 -0.000476070 0.043160288 2 13 0.043001064 -0.004718676 0.031524829 3 17 0.008690811 0.001790679 0.001443365 4 17 0.015303807 -0.000182106 -0.057674740 5 35 0.013805057 -0.000047269 -0.025395713 6 17 0.008762783 -0.001674871 0.001364188 7 17 -0.011040019 0.001331743 0.003025080 8 35 -0.006213982 0.003976570 0.002552704 ------------------------------------------------------------------- Cartesian Forces: Max 0.072309523 RMS 0.024756344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.059183072 RMS 0.014819285 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= -2.73D-02 DEPred=-1.18D-02 R= 2.31D+00 TightC=F SS= 1.41D+00 RLast= 6.87D-01 DXNew= 1.4270D+00 2.0610D+00 Trust test= 2.31D+00 RLast= 6.87D-01 DXMaxT set to 1.43D+00 ITU= 1 0 0 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06869 0.09281 0.14496 0.16809 0.17088 Eigenvalues --- 0.17089 0.17658 0.19940 0.20393 0.20483 Eigenvalues --- 0.20651 0.21234 0.21993 0.22004 0.57317 Eigenvalues --- 8.00275 13.87978 16.37352 RFO step: Lambda=-6.96752192D-03 EMin= 6.86920363D-02 Quartic linear search produced a step of 0.20446. Iteration 1 RMS(Cart)= 0.04471971 RMS(Int)= 0.00164484 Iteration 2 RMS(Cart)= 0.00139023 RMS(Int)= 0.00096468 Iteration 3 RMS(Cart)= 0.00000062 RMS(Int)= 0.00096468 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.03378 -0.00654 -0.01435 -0.03300 -0.04734 3.98643 R2 3.90596 0.05918 -0.03550 0.03713 0.00186 3.90782 R3 4.62666 -0.00466 -0.05396 0.04791 -0.00590 4.62076 R4 4.03338 -0.00654 -0.01437 -0.03297 -0.04735 3.98604 R5 3.98688 0.03822 -0.03700 0.03791 0.00083 3.98771 R6 5.46634 -0.01623 -0.06780 0.05955 -0.00848 5.45786 R7 4.00248 -0.00761 -0.01769 -0.03674 -0.05443 3.94805 R8 4.30235 -0.00048 -0.02659 0.02016 -0.00643 4.29592 A1 1.90501 0.00235 0.00738 -0.01181 -0.00620 1.89881 A2 1.94808 0.00176 0.00370 -0.01163 -0.00946 1.93863 A3 1.90385 0.01154 0.02150 0.04687 0.06750 1.97135 A4 1.84931 -0.02071 -0.04044 -0.00253 -0.04334 1.80597 A5 1.90930 0.00227 0.00724 -0.01219 -0.00672 1.90258 A6 1.94712 0.00199 0.00395 -0.01102 -0.00864 1.93848 A7 1.58968 -0.00671 -0.02958 -0.00292 -0.03388 1.55580 A8 1.98136 -0.00057 0.00392 -0.00694 -0.00522 1.97614 A9 1.99472 0.00012 0.00447 -0.00362 -0.00124 1.99348 A10 1.98768 -0.00657 -0.00298 -0.03487 -0.03867 1.94901 A11 1.99158 -0.00613 -0.00255 -0.03292 -0.03613 1.95545 A12 1.90504 0.01540 0.02209 0.06491 0.08604 1.99108 A13 1.63810 0.00419 0.03972 0.00430 0.04515 1.68324 A14 1.20610 0.02323 0.03030 0.00116 0.03207 1.23817 D1 -2.10182 0.00834 0.01631 0.02096 0.03694 -2.06488 D2 -0.00176 -0.00011 -0.00007 -0.00059 -0.00061 -0.00237 D3 2.09946 -0.00845 -0.01645 -0.02170 -0.03778 2.06168 D4 2.07315 -0.00872 -0.01581 -0.02163 -0.03672 2.03644 D5 0.00137 0.00009 0.00004 0.00046 0.00045 0.00182 D6 -2.07506 0.00890 0.01594 0.02271 0.03794 -2.03712 D7 0.00143 0.00010 0.00007 0.00048 0.00052 0.00195 D8 2.03889 -0.01071 -0.01791 -0.04158 -0.05960 1.97929 D9 -2.04370 0.01044 0.01791 0.03998 0.05815 -1.98555 D10 -0.00129 -0.00010 -0.00005 -0.00043 -0.00045 -0.00174 D11 -2.03321 0.00550 0.01310 0.01722 0.02898 -2.00422 D12 2.04658 -0.00496 -0.01272 -0.01432 -0.02579 2.02079 Item Value Threshold Converged? Maximum Force 0.059183 0.000450 NO RMS Force 0.014819 0.000300 NO Maximum Displacement 0.112854 0.001800 NO RMS Displacement 0.044335 0.001200 NO Predicted change in Energy=-4.608729D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.158569 -0.029612 0.030281 2 13 0 2.955124 -0.015048 -0.085057 3 17 0 -1.298439 -1.793689 -0.166811 4 17 0 1.318454 -0.025625 -1.417032 5 35 0 1.098728 -0.024872 2.127466 6 17 0 -1.315632 1.723295 -0.164025 7 17 0 4.083858 -1.771803 -0.152859 8 35 0 4.196706 1.888203 -0.148393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.115863 0.000000 3 Cl 2.109530 4.611187 0.000000 4 Cl 2.067928 2.110203 3.396650 0.000000 5 Br 2.445200 2.888176 3.760163 3.551302 0.000000 6 Cl 2.109321 4.611663 3.517027 3.401053 3.759807 7 Cl 4.589876 2.089217 5.382360 3.506385 4.142783 8 Br 4.762180 2.273302 6.614627 3.681918 4.293816 6 7 8 6 Cl 0.000000 7 Cl 6.431977 0.000000 8 Br 5.514827 3.661748 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 1.787458 -0.188606 -0.310760 2 13 0 -1.255058 0.480527 -0.247857 3 17 0 3.265320 1.260776 -0.717368 4 17 0 0.242502 0.036650 -1.666745 5 35 0 0.716677 0.228937 1.847501 6 17 0 2.519102 -2.163690 -0.424668 7 17 0 -1.977552 2.435186 -0.396658 8 35 0 -2.881263 -1.099412 -0.083088 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5414239 0.2580504 0.2417083 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 808.3827445525 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= 694 LenP2D= 4159. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.13D-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= 0.999939 -0.008869 0.003033 0.005851 Ang= -1.27 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.37860504 A.U. after 11 cycles NFock= 11 Conv=0.77D-08 -V/T= 2.0095 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4159. 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 -0.059075666 -0.000316978 0.044974750 2 13 0.032543091 0.001167522 0.033274906 3 17 0.002979509 -0.002305729 0.000339221 4 17 0.016084666 0.000025757 -0.060438326 5 35 0.013126848 0.000015846 -0.021883447 6 17 0.003001752 0.002355831 0.000294239 7 17 -0.004309335 -0.002954464 0.001807206 8 35 -0.004350865 0.002012214 0.001631452 ------------------------------------------------------------------- Cartesian Forces: Max 0.060438326 RMS 0.022664462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.060014481 RMS 0.013756188 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 9 10 DE= -6.95D-03 DEPred=-4.61D-03 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 2.07D-01 DXNew= 2.4000D+00 6.2025D-01 Trust test= 1.51D+00 RLast= 2.07D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07377 0.08541 0.09502 0.14486 0.17088 Eigenvalues --- 0.17090 0.17958 0.20032 0.20206 0.20418 Eigenvalues --- 0.20769 0.21365 0.21732 0.21743 0.47133 Eigenvalues --- 7.85712 13.45935 16.39045 RFO step: Lambda=-5.85517231D-03 EMin= 7.37715245D-02 Quartic linear search produced a step of 1.41336. Iteration 1 RMS(Cart)= 0.08091304 RMS(Int)= 0.00550183 Iteration 2 RMS(Cart)= 0.00493725 RMS(Int)= 0.00224059 Iteration 3 RMS(Cart)= 0.00000815 RMS(Int)= 0.00224059 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00224059 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98643 0.00029 -0.06691 0.02482 -0.04209 3.94434 R2 3.90782 0.06001 0.00263 0.06713 0.06987 3.97769 R3 4.62076 -0.00313 -0.00834 0.08919 0.08072 4.70148 R4 3.98604 0.00029 -0.06692 0.02485 -0.04207 3.94397 R5 3.98771 0.03783 0.00117 0.06814 0.06948 4.05719 R6 5.45786 -0.01534 -0.01198 0.11068 0.09861 5.55647 R7 3.94805 0.00010 -0.07693 0.02614 -0.05079 3.89725 R8 4.29592 -0.00074 -0.00909 -0.02837 -0.03746 4.25845 A1 1.89881 0.00196 -0.00876 -0.01284 -0.02416 1.87465 A2 1.93863 0.00194 -0.01336 -0.01117 -0.02694 1.91169 A3 1.97135 0.00695 0.09540 0.03321 0.12840 2.09975 A4 1.80597 -0.01667 -0.06125 0.01393 -0.04877 1.75719 A5 1.90258 0.00183 -0.00950 -0.01396 -0.02609 1.87649 A6 1.93848 0.00199 -0.01221 -0.01151 -0.02632 1.91216 A7 1.55580 -0.00348 -0.04788 0.00960 -0.03999 1.51581 A8 1.97614 -0.00061 -0.00738 -0.00468 -0.01852 1.95762 A9 1.99348 -0.00055 -0.00176 -0.00653 -0.01445 1.97903 A10 1.94901 -0.00459 -0.05465 -0.03113 -0.08813 1.86088 A11 1.95545 -0.00434 -0.05107 -0.03031 -0.08342 1.87203 A12 1.99108 0.00979 0.12160 0.04857 0.16673 2.15781 A13 1.68324 -0.00046 0.06381 -0.01182 0.05418 1.73742 A14 1.23817 0.02061 0.04532 -0.01172 0.03458 1.27275 D1 -2.06488 0.00548 0.05221 0.01201 0.06274 -2.00213 D2 -0.00237 0.00003 -0.00087 0.00050 -0.00027 -0.00264 D3 2.06168 -0.00551 -0.05339 -0.01190 -0.06365 1.99803 D4 2.03644 -0.00602 -0.05189 -0.01283 -0.06306 1.97338 D5 0.00182 -0.00002 0.00064 -0.00038 0.00017 0.00199 D6 -2.03712 0.00615 0.05363 0.01355 0.06550 -1.97162 D7 0.00195 -0.00001 0.00074 -0.00042 0.00025 0.00220 D8 1.97929 -0.00678 -0.08424 -0.03107 -0.11531 1.86398 D9 -1.98555 0.00660 0.08219 0.02980 0.11231 -1.87324 D10 -0.00174 0.00000 -0.00063 0.00037 -0.00018 -0.00192 D11 -2.00422 0.00293 0.04096 0.00652 0.04402 -1.96020 D12 2.02079 -0.00293 -0.03645 -0.00797 -0.04124 1.97956 Item Value Threshold Converged? Maximum Force 0.060014 0.000450 NO RMS Force 0.013756 0.000300 NO Maximum Displacement 0.178762 0.001800 NO RMS Displacement 0.079564 0.001200 NO Predicted change in Energy=-6.731750D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.213909 -0.030036 0.017151 2 13 0 3.028454 -0.017691 -0.144310 3 17 0 -1.233102 -1.843794 -0.150680 4 17 0 1.311499 -0.028231 -1.433276 5 35 0 1.136612 -0.025068 2.106599 6 17 0 -1.244509 1.776823 -0.152954 7 17 0 3.989261 -1.842281 -0.113322 8 35 0 4.105926 1.961126 -0.105638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.246404 0.000000 3 Cl 2.087257 4.636329 0.000000 4 Cl 2.104901 2.146970 3.378803 0.000000 5 Br 2.487916 2.940359 3.744144 3.544193 0.000000 6 Cl 2.087058 4.634497 3.620636 3.380919 3.744612 7 Cl 4.579071 2.062338 5.222497 3.493346 4.045729 8 Br 4.758232 2.253477 6.556269 3.678177 4.201879 6 7 8 6 Cl 0.000000 7 Cl 6.363319 0.000000 8 Br 5.353817 3.805204 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 1.833686 -0.236418 -0.314352 2 13 0 -1.317314 0.544821 -0.313741 3 17 0 3.251482 1.258375 -0.649151 4 17 0 0.264390 0.065814 -1.684232 5 35 0 0.659106 0.197715 1.835442 6 17 0 2.379582 -2.248127 -0.418430 7 17 0 -1.800239 2.549438 -0.352922 8 35 0 -2.840007 -1.101793 -0.094136 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5247420 0.2677432 0.2454250 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 807.5765914978 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= 695 LenP2D= 4155. 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= 0.999914 -0.006671 0.004917 0.010166 Ang= -1.50 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=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.38672281 A.U. after 11 cycles NFock= 11 Conv=0.87D-08 -V/T= 2.0095 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4155. 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 -0.031892565 -0.000155544 0.043633150 2 13 0.009539896 0.004254057 0.029567669 3 17 -0.003382442 -0.005120995 -0.000805706 4 17 0.016547410 0.000172112 -0.048704260 5 35 0.008408598 0.000058039 -0.022989825 6 17 -0.003385404 0.005158253 -0.000807188 7 17 0.003277418 -0.006823995 0.000162558 8 35 0.000887090 0.002458072 -0.000056396 ------------------------------------------------------------------- Cartesian Forces: Max 0.048704260 RMS 0.017429332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049402668 RMS 0.010801114 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= -8.12D-03 DEPred=-6.73D-03 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 3.87D-01 DXNew= 2.4000D+00 1.1605D+00 Trust test= 1.21D+00 RLast= 3.87D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06257 0.08594 0.09408 0.14473 0.17088 Eigenvalues --- 0.17091 0.18414 0.19812 0.20032 0.21024 Eigenvalues --- 0.21146 0.21510 0.21639 0.22312 0.44651 Eigenvalues --- 7.86733 13.27245 16.50090 RFO step: Lambda=-1.72932731D-03 EMin= 6.25696772D-02 Quartic linear search produced a step of 0.35862. Iteration 1 RMS(Cart)= 0.03199280 RMS(Int)= 0.00114831 Iteration 2 RMS(Cart)= 0.00074834 RMS(Int)= 0.00084146 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00084146 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94434 0.00617 -0.01509 0.02842 0.01332 3.95767 R2 3.97769 0.04940 0.02506 0.01859 0.04367 4.02136 R3 4.70148 -0.00753 0.02895 0.02102 0.04991 4.75139 R4 3.94397 0.00620 -0.01509 0.02866 0.01357 3.95754 R5 4.05719 0.02659 0.02492 0.01799 0.04298 4.10016 R6 5.55647 -0.01479 0.03536 0.02572 0.06107 5.61754 R7 3.89725 0.00756 -0.01822 0.03680 0.01859 3.91584 R8 4.25845 0.00258 -0.01344 0.03048 0.01705 4.27550 A1 1.87465 0.00222 -0.00866 0.00041 -0.00905 1.86561 A2 1.91169 0.00286 -0.00966 0.00371 -0.00675 1.90494 A3 2.09975 -0.00100 0.04605 -0.00202 0.04399 2.14374 A4 1.75719 -0.01088 -0.01749 -0.00612 -0.02410 1.73309 A5 1.87649 0.00211 -0.00936 -0.00010 -0.01029 1.86620 A6 1.91216 0.00271 -0.00944 0.00308 -0.00723 1.90493 A7 1.51581 -0.00099 -0.01434 -0.00501 -0.01990 1.49591 A8 1.95762 0.00009 -0.00664 -0.00051 -0.00965 1.94797 A9 1.97903 -0.00038 -0.00518 -0.00235 -0.00996 1.96907 A10 1.86088 0.00005 -0.03161 -0.00193 -0.03452 1.82635 A11 1.87203 0.00004 -0.02991 -0.00165 -0.03250 1.83953 A12 2.15781 0.00066 0.05979 0.00701 0.06512 2.22293 A13 1.73742 -0.00351 0.01943 0.00681 0.02698 1.76440 A14 1.27275 0.01538 0.01240 0.00432 0.01702 1.28977 D1 -2.00213 0.00086 0.02250 -0.00124 0.02071 -1.98142 D2 -0.00264 0.00011 -0.00010 0.00037 0.00029 -0.00235 D3 1.99803 -0.00086 -0.02283 0.00108 -0.02113 1.97690 D4 1.97338 -0.00163 -0.02261 -0.00135 -0.02343 1.94995 D5 0.00199 -0.00007 0.00006 -0.00029 -0.00024 0.00175 D6 -1.97162 0.00167 0.02349 0.00159 0.02453 -1.94710 D7 0.00220 -0.00009 0.00009 -0.00031 -0.00023 0.00197 D8 1.86398 -0.00043 -0.04135 -0.00448 -0.04582 1.81816 D9 -1.87324 0.00033 0.04028 0.00386 0.04418 -1.82906 D10 -0.00192 0.00006 -0.00007 0.00027 0.00022 -0.00170 D11 -1.96020 0.00026 0.01579 0.00243 0.01716 -1.94304 D12 1.97956 -0.00065 -0.01479 -0.00389 -0.01771 1.96185 Item Value Threshold Converged? Maximum Force 0.049403 0.000450 NO RMS Force 0.010801 0.000300 NO Maximum Displacement 0.077230 0.001800 NO RMS Displacement 0.031886 0.001200 NO Predicted change in Energy=-1.417660D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.244156 -0.030165 0.015089 2 13 0 3.069323 -0.018604 -0.167968 3 17 0 -1.228284 -1.871572 -0.148730 4 17 0 1.310320 -0.028426 -1.438193 5 35 0 1.153607 -0.025287 2.105086 6 17 0 -1.236719 1.806369 -0.151634 7 17 0 3.970978 -1.883038 -0.098577 8 35 0 4.085165 2.001574 -0.091504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.318552 0.000000 3 Cl 2.094307 4.680094 0.000000 4 Cl 2.128010 2.169713 3.391816 0.000000 5 Br 2.514329 2.972673 3.763224 3.546744 0.000000 6 Cl 2.094239 4.676836 3.677952 3.392509 3.763164 7 Cl 4.605802 2.072175 5.199516 3.509025 4.030502 8 Br 4.783549 2.262499 6.575505 3.692456 4.186550 6 7 8 6 Cl 0.000000 7 Cl 6.382370 0.000000 8 Br 5.325802 3.886296 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 1.862116 -0.258456 -0.311394 2 13 0 -1.350044 0.574504 -0.342807 3 17 0 3.270933 1.257991 -0.630374 4 17 0 0.274991 0.072143 -1.689859 5 35 0 0.635660 0.193926 1.836397 6 17 0 2.342946 -2.294262 -0.412047 7 17 0 -1.741799 2.609310 -0.345016 8 35 0 -2.840149 -1.110403 -0.098721 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5135751 0.2685288 0.2436641 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 802.4190669744 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= 695 LenP2D= 4138. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.34D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.001001 0.002381 0.004036 Ang= -0.55 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.38864859 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4138. 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 -0.024373028 -0.000089292 0.041348886 2 13 0.004438720 0.003196660 0.027371361 3 17 -0.002898884 -0.001801306 -0.000750075 4 17 0.016507866 0.000156591 -0.041683177 5 35 0.005792544 0.000053920 -0.024245410 6 17 -0.002897914 0.001829556 -0.000736999 7 17 0.002681894 -0.002200081 -0.000556401 8 35 0.000748802 -0.001146048 -0.000748185 ------------------------------------------------------------------- Cartesian Forces: Max 0.041683177 RMS 0.015483309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042844960 RMS 0.009252721 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 10 11 12 DE= -1.93D-03 DEPred=-1.42D-03 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 1.69D-01 DXNew= 2.4000D+00 5.0695D-01 Trust test= 1.36D+00 RLast= 1.69D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05662 0.08938 0.09797 0.14466 0.17088 Eigenvalues --- 0.17103 0.18599 0.19657 0.19929 0.20947 Eigenvalues --- 0.21093 0.21198 0.21635 0.21799 0.37627 Eigenvalues --- 7.58631 12.72458 16.50545 RFO step: Lambda=-7.45804727D-04 EMin= 5.66188390D-02 Quartic linear search produced a step of 0.53299. Iteration 1 RMS(Cart)= 0.01727295 RMS(Int)= 0.00021982 Iteration 2 RMS(Cart)= 0.00012450 RMS(Int)= 0.00018790 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00018790 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95767 0.00301 0.00710 0.00503 0.01214 3.96980 R2 4.02136 0.04284 0.02328 0.01316 0.03645 4.05780 R3 4.75139 -0.01050 0.02660 0.01355 0.04014 4.79153 R4 3.95754 0.00304 0.00723 0.00521 0.01245 3.96998 R5 4.10016 0.02031 0.02291 0.01224 0.03517 4.13534 R6 5.61754 -0.01476 0.03255 0.01624 0.04878 5.66632 R7 3.91584 0.00313 0.00991 0.00214 0.01205 3.92789 R8 4.27550 -0.00071 0.00909 -0.02472 -0.01563 4.25987 A1 1.86561 0.00215 -0.00482 0.00285 -0.00210 1.86351 A2 1.90494 0.00299 -0.00360 0.00777 0.00397 1.90891 A3 2.14374 -0.00344 0.02345 -0.01527 0.00812 2.15187 A4 1.73309 -0.00787 -0.01285 -0.00340 -0.01634 1.71675 A5 1.86620 0.00210 -0.00548 0.00264 -0.00298 1.86322 A6 1.90493 0.00285 -0.00386 0.00728 0.00321 1.90814 A7 1.49591 0.00016 -0.01060 -0.00258 -0.01332 1.48260 A8 1.94797 0.00041 -0.00515 0.00106 -0.00464 1.94333 A9 1.96907 -0.00006 -0.00531 -0.00080 -0.00664 1.96243 A10 1.82635 0.00193 -0.01840 0.00980 -0.00884 1.81751 A11 1.83953 0.00184 -0.01732 0.00968 -0.00791 1.83162 A12 2.22293 -0.00249 0.03471 -0.01013 0.02423 2.24716 A13 1.76440 -0.00489 0.01438 0.00343 0.01800 1.78240 A14 1.28977 0.01259 0.00907 0.00255 0.01166 1.30143 D1 -1.98142 -0.00067 0.01104 -0.00768 0.00323 -1.97819 D2 -0.00235 0.00009 0.00015 0.00031 0.00045 -0.00190 D3 1.97690 0.00068 -0.01126 0.00770 -0.00342 1.97347 D4 1.94995 -0.00019 -0.01249 0.00387 -0.00857 1.94138 D5 0.00175 -0.00006 -0.00013 -0.00023 -0.00035 0.00141 D6 -1.94710 0.00018 0.01307 -0.00394 0.00908 -1.93802 D7 0.00197 -0.00007 -0.00012 -0.00025 -0.00037 0.00160 D8 1.81816 0.00207 -0.02442 0.00931 -0.01506 1.80310 D9 -1.82906 -0.00214 0.02355 -0.00967 0.01381 -1.81525 D10 -0.00170 0.00005 0.00012 0.00022 0.00033 -0.00137 D11 -1.94304 -0.00046 0.00915 -0.00044 0.00846 -1.93458 D12 1.96185 0.00009 -0.00944 -0.00098 -0.01019 1.95166 Item Value Threshold Converged? Maximum Force 0.042845 0.000450 NO RMS Force 0.009253 0.000300 NO Maximum Displacement 0.059090 0.001800 NO RMS Displacement 0.017290 0.001200 NO Predicted change in Energy=-6.177321D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.266412 -0.029602 0.018131 2 13 0 3.100591 -0.016764 -0.173229 3 17 0 -1.244875 -1.880550 -0.154107 4 17 0 1.313472 -0.026229 -1.436117 5 35 0 1.161196 -0.024698 2.113606 6 17 0 -1.253137 1.816949 -0.155334 7 17 0 3.983040 -1.897146 -0.096960 8 35 0 4.086357 2.008889 -0.092420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.372462 0.000000 3 Cl 2.100729 4.728334 0.000000 4 Cl 2.147297 2.188326 3.409868 0.000000 5 Br 2.535569 2.998488 3.791555 3.552989 0.000000 6 Cl 2.100825 4.724169 3.697508 3.409574 3.790615 7 Cl 4.643147 2.078550 5.228254 3.524239 4.044190 8 Br 4.807730 2.254226 6.599514 3.692711 4.190298 6 7 8 6 Cl 0.000000 7 Cl 6.419927 0.000000 8 Br 5.343313 3.907404 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 1.885641 -0.259691 -0.307071 2 13 0 -1.381203 0.576561 -0.350757 3 17 0 3.287273 1.270036 -0.636348 4 17 0 0.274550 0.068300 -1.688263 5 35 0 0.626454 0.202216 1.844718 6 17 0 2.363517 -2.302943 -0.408179 7 17 0 -1.755442 2.621141 -0.353200 8 35 0 -2.839196 -1.124512 -0.101473 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5083456 0.2664299 0.2413883 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 797.8628350315 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= 695 LenP2D= 4128. 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= 0.999998 0.001182 0.000884 -0.001504 Ang= 0.24 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.38954316 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4128. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.020018579 -0.000075449 0.038739539 2 13 -0.000392111 -0.000630691 0.024889895 3 17 -0.001800783 0.000530265 -0.000459864 4 17 0.016004813 0.000063949 -0.035725554 5 35 0.004023948 0.000025326 -0.025513474 6 17 -0.001795533 -0.000513552 -0.000445488 7 17 0.001942003 0.000319865 -0.000753422 8 35 0.002036241 0.000280288 -0.000731631 ------------------------------------------------------------------- Cartesian Forces: Max 0.038739539 RMS 0.014050187 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037366989 RMS 0.008207135 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 11 12 13 DE= -8.95D-04 DEPred=-6.18D-04 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 9.91D-02 DXNew= 2.4000D+00 2.9733D-01 Trust test= 1.45D+00 RLast= 9.91D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06215 0.09148 0.09837 0.14462 0.17087 Eigenvalues --- 0.17105 0.18177 0.18694 0.19577 0.20002 Eigenvalues --- 0.21018 0.21233 0.21688 0.22260 0.29975 Eigenvalues --- 6.93771 11.91798 16.46258 RFO step: Lambda=-6.34926679D-04 EMin= 6.21462401D-02 Quartic linear search produced a step of 0.77585. Iteration 1 RMS(Cart)= 0.02627181 RMS(Int)= 0.00010449 Iteration 2 RMS(Cart)= 0.00013496 RMS(Int)= 0.00005378 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96980 0.00041 0.00942 -0.00107 0.00834 3.97815 R2 4.05780 0.03737 0.02828 0.00524 0.03353 4.09133 R3 4.79153 -0.01290 0.03114 0.00084 0.03197 4.82350 R4 3.96998 0.00043 0.00966 -0.00093 0.00872 3.97871 R5 4.13534 0.01575 0.02729 0.00364 0.03094 4.16628 R6 5.66632 -0.01497 0.03785 -0.00006 0.03778 5.70411 R7 3.92789 0.00051 0.00935 0.00064 0.00999 3.93788 R8 4.25987 0.00112 -0.01213 0.02652 0.01439 4.27426 A1 1.86351 0.00199 -0.00163 0.00501 0.00343 1.86694 A2 1.90891 0.00249 0.00308 0.00821 0.01122 1.92013 A3 2.15187 -0.00367 0.00630 -0.01604 -0.00982 2.14205 A4 1.71675 -0.00593 -0.01268 -0.00914 -0.02178 1.69497 A5 1.86322 0.00198 -0.00231 0.00490 0.00262 1.86584 A6 1.90814 0.00243 0.00249 0.00795 0.01037 1.91851 A7 1.48260 0.00070 -0.01033 -0.00683 -0.01722 1.46538 A8 1.94333 0.00051 -0.00360 0.00204 -0.00164 1.94169 A9 1.96243 0.00034 -0.00515 0.00159 -0.00363 1.95880 A10 1.81751 0.00223 -0.00686 0.01158 0.00463 1.82214 A11 1.83162 0.00223 -0.00614 0.01213 0.00588 1.83750 A12 2.24716 -0.00342 0.01880 -0.01329 0.00544 2.25260 A13 1.78240 -0.00549 0.01396 0.00884 0.02286 1.80526 A14 1.30143 0.01072 0.00905 0.00713 0.01614 1.31757 D1 -1.97819 -0.00092 0.00251 -0.00671 -0.00422 -1.98241 D2 -0.00190 0.00003 0.00035 0.00005 0.00040 -0.00150 D3 1.97347 0.00091 -0.00266 0.00651 0.00389 1.97736 D4 1.94138 0.00033 -0.00665 0.00391 -0.00285 1.93853 D5 0.00141 -0.00001 -0.00027 -0.00004 -0.00030 0.00110 D6 -1.93802 -0.00034 0.00705 -0.00380 0.00335 -1.93467 D7 0.00160 -0.00002 -0.00029 -0.00004 -0.00033 0.00127 D8 1.80310 0.00264 -0.01168 0.00980 -0.00184 1.80126 D9 -1.81525 -0.00272 0.01071 -0.01044 0.00020 -1.81505 D10 -0.00137 0.00000 0.00026 0.00004 0.00029 -0.00108 D11 -1.93458 -0.00069 0.00656 -0.00046 0.00607 -1.92851 D12 1.95166 0.00055 -0.00790 0.00011 -0.00779 1.94388 Item Value Threshold Converged? Maximum Force 0.037367 0.000450 NO RMS Force 0.008207 0.000300 NO Maximum Displacement 0.068383 0.001800 NO RMS Displacement 0.026362 0.001200 NO Predicted change in Energy=-5.127227D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.292938 -0.030295 0.023893 2 13 0 3.131767 -0.017176 -0.168979 3 17 0 -1.281062 -1.879701 -0.163028 4 17 0 1.318095 -0.025675 -1.422465 5 35 0 1.163872 -0.026029 2.119809 6 17 0 -1.287890 1.815889 -0.162016 7 17 0 4.012690 -1.904478 -0.102361 8 35 0 4.115697 2.018315 -0.101284 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.430158 0.000000 3 Cl 2.105144 4.789791 0.000000 4 Cl 2.165041 2.204701 3.432086 0.000000 5 Br 2.552486 3.018483 3.824284 3.545630 0.000000 6 Cl 2.105442 4.784720 3.695596 3.430925 3.822371 7 Cl 4.697546 2.083836 5.294158 3.540257 4.072147 8 Br 4.862976 2.261840 6.657578 3.708098 4.222069 6 7 8 6 Cl 0.000000 7 Cl 6.476175 0.000000 8 Br 5.407718 3.924145 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 1.916808 -0.256558 -0.300434 2 13 0 -1.410390 0.576201 -0.347804 3 17 0 3.318537 1.274490 -0.650689 4 17 0 0.274493 0.064003 -1.674276 5 35 0 0.626366 0.215725 1.850587 6 17 0 2.412902 -2.300021 -0.405479 7 17 0 -1.792850 2.624527 -0.369198 8 35 0 -2.860818 -1.142192 -0.104273 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5058066 0.2614496 0.2369410 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 792.7763399671 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= 692 LenP2D= 4111. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.30D-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= 0.999995 0.002046 0.000416 -0.002405 Ang= 0.36 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=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.39028932 A.U. after 10 cycles NFock= 10 Conv=0.85D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 692 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 -0.016635034 -0.000003021 0.035928908 2 13 -0.002613678 -0.000464671 0.022643619 3 17 -0.000574295 0.001963464 -0.000111002 4 17 0.015454017 0.000050221 -0.030894140 5 35 0.002844191 0.000027912 -0.026144416 6 17 -0.000567233 -0.001992984 -0.000094303 7 17 0.001059640 0.002274846 -0.000686466 8 35 0.001032392 -0.001855766 -0.000642201 ------------------------------------------------------------------- Cartesian Forces: Max 0.035928908 RMS 0.012897804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032542743 RMS 0.007380724 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 11 12 13 14 DE= -7.46D-04 DEPred=-5.13D-04 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 8.45D-02 DXNew= 2.4000D+00 2.5352D-01 Trust test= 1.46D+00 RLast= 8.45D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06662 0.09042 0.10786 0.13193 0.14456 Eigenvalues --- 0.17088 0.17112 0.18761 0.19501 0.19914 Eigenvalues --- 0.20925 0.21188 0.21765 0.22568 0.27913 Eigenvalues --- 6.17315 11.31676 16.44083 RFO step: Lambda=-5.54090229D-04 EMin= 6.66189557D-02 Quartic linear search produced a step of 0.79086. Iteration 1 RMS(Cart)= 0.03334939 RMS(Int)= 0.00017782 Iteration 2 RMS(Cart)= 0.00016089 RMS(Int)= 0.00009234 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97815 -0.00145 0.00660 -0.00280 0.00380 3.98195 R2 4.09133 0.03254 0.02652 0.00106 0.02759 4.11893 R3 4.82350 -0.01465 0.02528 -0.00519 0.02009 4.84359 R4 3.97871 -0.00147 0.00690 -0.00298 0.00392 3.98263 R5 4.16628 0.01191 0.02447 -0.00087 0.02360 4.18988 R6 5.70411 -0.01534 0.02988 -0.00801 0.02186 5.72597 R7 3.93788 -0.00163 0.00790 -0.00284 0.00506 3.94294 R8 4.27426 -0.00124 0.01138 -0.02165 -0.01027 4.26399 A1 1.86694 0.00153 0.00271 0.00505 0.00790 1.87484 A2 1.92013 0.00162 0.00888 0.00695 0.01583 1.93596 A3 2.14205 -0.00285 -0.00776 -0.01508 -0.02293 2.11912 A4 1.69497 -0.00375 -0.01723 -0.00729 -0.02440 1.67057 A5 1.86584 0.00156 0.00207 0.00509 0.00730 1.87314 A6 1.91851 0.00160 0.00820 0.00674 0.01493 1.93344 A7 1.46538 0.00167 -0.01362 -0.00508 -0.01873 1.44665 A8 1.94169 0.00059 -0.00130 0.00391 0.00265 1.94434 A9 1.95880 0.00047 -0.00287 0.00257 -0.00023 1.95857 A10 1.82214 0.00185 0.00367 0.01228 0.01586 1.83800 A11 1.83750 0.00180 0.00465 0.01213 0.01666 1.85416 A12 2.25260 -0.00353 0.00431 -0.01674 -0.01264 2.23997 A13 1.80526 -0.00668 0.01808 0.00636 0.02443 1.82969 A14 1.31757 0.00876 0.01276 0.00601 0.01870 1.33627 D1 -1.98241 -0.00070 -0.00334 -0.00586 -0.00918 -1.99159 D2 -0.00150 0.00001 0.00031 0.00017 0.00048 -0.00102 D3 1.97736 0.00071 0.00307 0.00600 0.00905 1.98641 D4 1.93853 0.00048 -0.00225 0.00413 0.00169 1.94022 D5 0.00110 0.00000 -0.00024 -0.00013 -0.00036 0.00074 D6 -1.93467 -0.00052 0.00265 -0.00438 -0.00156 -1.93623 D7 0.00127 -0.00001 -0.00026 -0.00014 -0.00040 0.00087 D8 1.80126 0.00259 -0.00146 0.01105 0.00956 1.81082 D9 -1.81505 -0.00261 0.00016 -0.01122 -0.01106 -1.82610 D10 -0.00108 -0.00001 0.00023 0.00012 0.00035 -0.00073 D11 -1.92851 -0.00097 0.00480 -0.00251 0.00249 -1.92602 D12 1.94388 0.00089 -0.00616 0.00143 -0.00495 1.93893 Item Value Threshold Converged? Maximum Force 0.032543 0.000450 NO RMS Force 0.007381 0.000300 NO Maximum Displacement 0.086425 0.001800 NO RMS Displacement 0.033395 0.001200 NO Predicted change in Energy=-4.429442D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.319132 -0.030385 0.030949 2 13 0 3.160178 -0.015687 -0.157163 3 17 0 -1.326455 -1.869799 -0.173897 4 17 0 1.324487 -0.023540 -1.400590 5 35 0 1.163358 -0.026567 2.121829 6 17 0 -1.333624 1.805976 -0.169593 7 17 0 4.057537 -1.898846 -0.112380 8 35 0 4.153883 2.009697 -0.115586 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.484423 0.000000 3 Cl 2.107156 4.854677 0.000000 4 Cl 2.179642 2.217190 3.455567 0.000000 5 Br 2.563117 3.030052 3.855778 3.526104 0.000000 6 Cl 2.107518 4.849007 3.675785 3.453699 3.852759 7 Cl 4.760980 2.086515 5.384422 3.556096 4.107723 8 Br 4.918462 2.256404 6.714759 3.713593 4.253897 6 7 8 6 Cl 0.000000 7 Cl 6.541681 0.000000 8 Br 5.491553 3.909731 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 1.949134 -0.243448 -0.292724 2 13 0 -1.440706 0.561773 -0.335332 3 17 0 3.347828 1.286501 -0.670898 4 17 0 0.270943 0.056333 -1.650901 5 35 0 0.629621 0.232503 1.852486 6 17 0 2.489506 -2.277561 -0.402321 7 17 0 -1.865334 2.603913 -0.389167 8 35 0 -2.879324 -1.161485 -0.107040 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5078073 0.2558298 0.2325008 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 788.4911130306 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= 4099. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.83D-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= 0.999984 0.002628 -0.000002 -0.005062 Ang= 0.65 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.39093850 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4099. 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 -0.014125803 0.000006199 0.033253639 2 13 -0.005233741 -0.002473731 0.020473536 3 17 0.000557768 0.002394125 0.000230422 4 17 0.014638743 -0.000019833 -0.027553514 5 35 0.002122433 0.000018353 -0.025991289 6 17 0.000554523 -0.002432198 0.000239195 7 17 0.000180895 0.003013405 -0.000386465 8 35 0.001305183 -0.000506321 -0.000265522 ------------------------------------------------------------------- Cartesian Forces: Max 0.033253639 RMS 0.011963888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028643762 RMS 0.006779561 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 11 12 13 14 15 DE= -6.49D-04 DEPred=-4.43D-04 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 8.05D-02 DXNew= 2.4000D+00 2.4150D-01 Trust test= 1.47D+00 RLast= 8.05D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 0 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07277 0.08735 0.09619 0.10641 0.14451 Eigenvalues --- 0.17088 0.17116 0.18815 0.19429 0.19820 Eigenvalues --- 0.20824 0.21098 0.21811 0.22433 0.25883 Eigenvalues --- 5.31612 10.86009 16.41956 RFO step: Lambda=-4.93696294D-04 EMin= 7.27665831D-02 Quartic linear search produced a step of 0.77775. Iteration 1 RMS(Cart)= 0.03490332 RMS(Int)= 0.00029621 Iteration 2 RMS(Cart)= 0.00026728 RMS(Int)= 0.00013561 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00013561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98195 -0.00238 0.00296 -0.00491 -0.00195 3.98000 R2 4.11893 0.02864 0.02146 -0.00685 0.01462 4.13354 R3 4.84359 -0.01566 0.01563 -0.01465 0.00099 4.84458 R4 3.98263 -0.00241 0.00305 -0.00500 -0.00194 3.98069 R5 4.18988 0.00924 0.01836 -0.00882 0.00953 4.19941 R6 5.72597 -0.01559 0.01700 -0.01997 -0.00297 5.72300 R7 3.94294 -0.00265 0.00394 -0.00529 -0.00135 3.94159 R8 4.26399 0.00011 -0.00799 0.01301 0.00502 4.26901 A1 1.87484 0.00083 0.00614 0.00435 0.01066 1.88549 A2 1.93596 0.00052 0.01231 0.00413 0.01649 1.95245 A3 2.11912 -0.00130 -0.01783 -0.01287 -0.03075 2.08837 A4 1.67057 -0.00155 -0.01897 -0.00179 -0.02063 1.64995 A5 1.87314 0.00090 0.00568 0.00468 0.01051 1.88365 A6 1.93344 0.00057 0.01161 0.00426 0.01592 1.94936 A7 1.44665 0.00285 -0.01456 -0.00040 -0.01497 1.43169 A8 1.94434 0.00038 0.00206 0.00462 0.00670 1.95104 A9 1.95857 0.00049 -0.00018 0.00467 0.00454 1.96312 A10 1.83800 0.00082 0.01233 0.01152 0.02374 1.86175 A11 1.85416 0.00083 0.01296 0.01150 0.02432 1.87848 A12 2.23997 -0.00278 -0.00983 -0.02035 -0.03058 2.20938 A13 1.82969 -0.00822 0.01900 -0.00006 0.01887 1.84856 A14 1.33627 0.00692 0.01454 0.00225 0.01673 1.35300 D1 -1.99159 -0.00020 -0.00714 -0.00492 -0.01201 -2.00359 D2 -0.00102 -0.00004 0.00037 -0.00009 0.00028 -0.00074 D3 1.98641 0.00021 0.00704 0.00496 0.01194 1.99835 D4 1.94022 0.00039 0.00132 0.00510 0.00625 1.94647 D5 0.00074 0.00003 -0.00028 0.00006 -0.00021 0.00053 D6 -1.93623 -0.00042 -0.00121 -0.00536 -0.00640 -1.94263 D7 0.00087 0.00003 -0.00031 0.00007 -0.00024 0.00063 D8 1.81082 0.00197 0.00744 0.01215 0.01946 1.83028 D9 -1.82610 -0.00197 -0.00860 -0.01210 -0.02059 -1.84670 D10 -0.00073 -0.00003 0.00027 -0.00006 0.00020 -0.00053 D11 -1.92602 -0.00111 0.00194 -0.00439 -0.00211 -1.92813 D12 1.93893 0.00121 -0.00385 0.00446 0.00025 1.93917 Item Value Threshold Converged? Maximum Force 0.028644 0.000450 NO RMS Force 0.006780 0.000300 NO Maximum Displacement 0.089964 0.001800 NO RMS Displacement 0.034872 0.001200 NO Predicted change in Energy=-3.957360D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.339085 -0.031073 0.037479 2 13 0 3.176125 -0.015731 -0.140614 3 17 0 -1.371611 -1.853435 -0.183066 4 17 0 1.329511 -0.022833 -1.376853 5 35 0 1.158720 -0.027972 2.118061 6 17 0 -1.378891 1.788416 -0.175963 7 17 0 4.103972 -1.883723 -0.124264 8 35 0 4.201490 1.997201 -0.131210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.519753 0.000000 3 Cl 2.106123 4.905188 0.000000 4 Cl 2.187377 2.222233 3.474521 0.000000 5 Br 2.563640 3.028479 3.876864 3.499088 0.000000 6 Cl 2.106489 4.899425 3.641866 3.472492 3.873149 7 Cl 4.816558 2.085799 5.475982 3.567846 4.140813 8 Br 4.975859 2.259061 6.774182 3.725644 4.291735 6 7 8 6 Cl 0.000000 7 Cl 6.599171 0.000000 8 Br 5.584464 3.882155 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 1.975719 -0.229963 -0.285626 2 13 0 -1.457165 0.546552 -0.317035 3 17 0 3.377077 1.289345 -0.690165 4 17 0 0.269053 0.049002 -1.625062 5 35 0 0.638523 0.248082 1.848766 6 17 0 2.565589 -2.248998 -0.398963 7 17 0 -1.938632 2.573964 -0.408419 8 35 0 -2.906628 -1.173568 -0.108224 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5132823 0.2502087 0.2283020 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 785.7438102950 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= 686 LenP2D= 4096. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 8.23D-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= 0.999987 0.002682 -0.000368 -0.004386 Ang= 0.59 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.39151824 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 686 LenP2D= 4096. 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 -0.013103649 0.000025756 0.031296333 2 13 -0.005522149 -0.001621768 0.019073113 3 17 0.001336724 0.001659829 0.000455462 4 17 0.013905493 -0.000030420 -0.026338388 5 35 0.002171737 0.000026074 -0.025117783 6 17 0.001324115 -0.001711954 0.000459237 7 17 -0.000467714 0.002377197 0.000050647 8 35 0.000355442 -0.000724714 0.000121379 ------------------------------------------------------------------- Cartesian Forces: Max 0.031296333 RMS 0.011341208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026533060 RMS 0.006485863 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 11 12 13 14 15 16 DE= -5.80D-04 DEPred=-3.96D-04 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 8.16D-02 DXNew= 2.4000D+00 2.4483D-01 Trust test= 1.46D+00 RLast= 8.16D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05577 0.08818 0.09460 0.10925 0.14447 Eigenvalues --- 0.17088 0.17121 0.18834 0.19386 0.19760 Eigenvalues --- 0.20744 0.21049 0.21812 0.22230 0.22995 Eigenvalues --- 4.44400 10.52382 16.39365 RFO step: Lambda=-4.18937607D-04 EMin= 5.57663268D-02 Quartic linear search produced a step of 0.79584. Iteration 1 RMS(Cart)= 0.02801412 RMS(Int)= 0.00029851 Iteration 2 RMS(Cart)= 0.00030355 RMS(Int)= 0.00011339 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00011339 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98000 -0.00214 -0.00155 -0.00442 -0.00597 3.97402 R2 4.13354 0.02653 0.01163 -0.00976 0.00187 4.13541 R3 4.84458 -0.01562 0.00079 -0.01741 -0.01661 4.82797 R4 3.98069 -0.00218 -0.00155 -0.00464 -0.00618 3.97450 R5 4.19941 0.00813 0.00758 -0.01160 -0.00403 4.19538 R6 5.72300 -0.01580 -0.00237 -0.02362 -0.02598 5.69701 R7 3.94159 -0.00234 -0.00108 -0.00460 -0.00568 3.93591 R8 4.26901 -0.00049 0.00400 -0.00614 -0.00215 4.26686 A1 1.88549 0.00000 0.00848 0.00111 0.00969 1.89519 A2 1.95245 -0.00056 0.01313 -0.00095 0.01224 1.96469 A3 2.08837 0.00070 -0.02447 -0.00236 -0.02684 2.06153 A4 1.64995 0.00018 -0.01642 0.00275 -0.01358 1.63636 A5 1.88365 0.00009 0.00837 0.00158 0.01005 1.89370 A6 1.94936 -0.00047 0.01267 -0.00063 0.01211 1.96147 A7 1.43169 0.00404 -0.01191 0.00343 -0.00849 1.42320 A8 1.95104 0.00001 0.00534 0.00351 0.00880 1.95984 A9 1.96312 0.00017 0.00362 0.00377 0.00734 1.97046 A10 1.86175 -0.00050 0.01890 0.00511 0.02388 1.88562 A11 1.87848 -0.00050 0.01936 0.00485 0.02407 1.90255 A12 2.20938 -0.00123 -0.02434 -0.01305 -0.03780 2.17158 A13 1.84856 -0.00978 0.01501 -0.00519 0.00974 1.85829 A14 1.35300 0.00556 0.01331 -0.00099 0.01233 1.36533 D1 -2.00359 0.00048 -0.00955 -0.00045 -0.00996 -2.01356 D2 -0.00074 -0.00005 0.00023 -0.00013 0.00010 -0.00064 D3 1.99835 -0.00047 0.00951 0.00064 0.01010 2.00845 D4 1.94647 -0.00001 0.00497 0.00236 0.00724 1.95371 D5 0.00053 0.00004 -0.00017 0.00010 -0.00007 0.00046 D6 -1.94263 -0.00003 -0.00509 -0.00275 -0.00775 -1.95038 D7 0.00063 0.00004 -0.00019 0.00011 -0.00008 0.00055 D8 1.83028 0.00102 0.01549 0.00677 0.02214 1.85242 D9 -1.84670 -0.00099 -0.01639 -0.00637 -0.02264 -1.86934 D10 -0.00053 -0.00004 0.00016 -0.00010 0.00007 -0.00046 D11 -1.92813 -0.00115 -0.00168 -0.00449 -0.00591 -1.93404 D12 1.93917 0.00130 0.00020 0.00471 0.00464 1.94381 Item Value Threshold Converged? Maximum Force 0.026533 0.000450 NO RMS Force 0.006486 0.000300 NO Maximum Displacement 0.072238 0.001800 NO RMS Displacement 0.027922 0.001200 NO Predicted change in Energy=-3.583802D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.349522 -0.031414 0.041750 2 13 0 3.178226 -0.015420 -0.124858 3 17 0 -1.402970 -1.836947 -0.187928 4 17 0 1.332329 -0.022196 -1.358335 5 35 0 1.152876 -0.028817 2.108160 6 17 0 -1.411356 1.770644 -0.178743 7 17 0 4.140932 -1.862350 -0.133481 8 35 0 4.239717 1.977349 -0.142996 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.531716 0.000000 3 Cl 2.102963 4.930445 0.000000 4 Cl 2.188366 2.220101 3.484973 0.000000 5 Br 2.554850 3.014729 3.882487 3.471144 0.000000 6 Cl 2.103216 4.925159 3.607612 3.483320 3.878565 7 Cl 4.852547 2.082793 5.544227 3.574169 4.161163 8 Br 5.013020 2.257924 6.811078 3.732042 4.315205 6 7 8 6 Cl 0.000000 7 Cl 6.635404 0.000000 8 Br 5.654965 3.840981 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 1.991224 -0.217556 -0.280489 2 13 0 -1.460382 0.530166 -0.298888 3 17 0 3.394262 1.291115 -0.702213 4 17 0 0.268080 0.042682 -1.604117 5 35 0 0.647186 0.258229 1.839523 6 17 0 2.624318 -2.219958 -0.394936 7 17 0 -2.000576 2.538014 -0.420392 8 35 0 -2.926168 -1.176670 -0.108092 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5212595 0.2464997 0.2257968 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 785.1131332673 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= 684 LenP2D= 4090. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 8.40D-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= 0.999992 0.001952 -0.000478 -0.003567 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=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.39204019 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 684 LenP2D= 4090. 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 -0.013125896 0.000000618 0.030170228 2 13 -0.005062408 -0.000957402 0.018564140 3 17 0.001558599 0.000230108 0.000501949 4 17 0.013240729 -0.000034429 -0.026955026 5 35 0.002796918 0.000033576 -0.023675218 6 17 0.001531228 -0.000268217 0.000501095 7 17 -0.000786473 0.000739565 0.000428974 8 35 -0.000152697 0.000256181 0.000463857 ------------------------------------------------------------------- Cartesian Forces: Max 0.030170228 RMS 0.011051000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026099955 RMS 0.006456386 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 11 12 13 14 15 16 17 DE= -5.22D-04 DEPred=-3.58D-04 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 8.29D-02 DXNew= 2.4000D+00 2.4883D-01 Trust test= 1.46D+00 RLast= 8.29D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04571 0.08993 0.09515 0.10897 0.14446 Eigenvalues --- 0.17088 0.17130 0.18828 0.19361 0.19745 Eigenvalues --- 0.20617 0.20698 0.21044 0.21821 0.22557 Eigenvalues --- 3.59341 10.26815 16.36250 RFO step: Lambda=-4.19658322D-04 EMin= 4.57107837D-02 Quartic linear search produced a step of 0.85214. Iteration 1 RMS(Cart)= 0.02097060 RMS(Int)= 0.00022899 Iteration 2 RMS(Cart)= 0.00023719 RMS(Int)= 0.00006765 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006765 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97402 -0.00103 -0.00509 -0.00210 -0.00719 3.96683 R2 4.13541 0.02610 0.00159 -0.00413 -0.00256 4.13285 R3 4.82797 -0.01465 -0.01415 -0.01233 -0.02648 4.80149 R4 3.97450 -0.00105 -0.00527 -0.00219 -0.00746 3.96705 R5 4.19538 0.00853 -0.00343 -0.00665 -0.01010 4.18528 R6 5.69701 -0.01584 -0.02214 -0.01822 -0.04034 5.65667 R7 3.93591 -0.00102 -0.00484 -0.00178 -0.00662 3.92929 R8 4.26686 0.00015 -0.00183 0.00446 0.00263 4.26949 A1 1.89519 -0.00072 0.00826 -0.00111 0.00720 1.90239 A2 1.96469 -0.00137 0.01043 -0.00314 0.00733 1.97202 A3 2.06153 0.00243 -0.02287 0.00449 -0.01837 2.04316 A4 1.63636 0.00126 -0.01157 0.00292 -0.00863 1.62773 A5 1.89370 -0.00063 0.00857 -0.00070 0.00791 1.90162 A6 1.96147 -0.00126 0.01032 -0.00274 0.00762 1.96909 A7 1.42320 0.00501 -0.00723 0.00388 -0.00337 1.41982 A8 1.95984 -0.00056 0.00750 0.00149 0.00888 1.96872 A9 1.97046 -0.00035 0.00626 0.00211 0.00826 1.97872 A10 1.88562 -0.00179 0.02035 0.00023 0.02047 1.90610 A11 1.90255 -0.00178 0.02051 0.00025 0.02065 1.92320 A12 2.17158 0.00068 -0.03221 -0.00479 -0.03726 2.13432 A13 1.85829 -0.01106 0.00830 -0.00589 0.00234 1.86064 A14 1.36533 0.00479 0.01051 -0.00091 0.00967 1.37500 D1 -2.01356 0.00108 -0.00849 0.00230 -0.00617 -2.01973 D2 -0.00064 -0.00006 0.00008 -0.00018 -0.00009 -0.00074 D3 2.00845 -0.00105 0.00861 -0.00213 0.00646 2.01491 D4 1.95371 -0.00048 0.00617 -0.00046 0.00567 1.95938 D5 0.00046 0.00004 -0.00006 0.00013 0.00007 0.00053 D6 -1.95038 0.00044 -0.00661 0.00018 -0.00640 -1.95678 D7 0.00055 0.00005 -0.00007 0.00015 0.00008 0.00063 D8 1.85242 0.00005 0.01887 0.00184 0.02066 1.87308 D9 -1.86934 -0.00001 -0.01930 -0.00160 -0.02085 -1.89019 D10 -0.00046 -0.00005 0.00006 -0.00013 -0.00007 -0.00053 D11 -1.93404 -0.00099 -0.00503 -0.00282 -0.00777 -1.94181 D12 1.94381 0.00119 0.00395 0.00331 0.00718 1.95100 Item Value Threshold Converged? Maximum Force 0.026100 0.000450 NO RMS Force 0.006456 0.000300 NO Maximum Displacement 0.056390 0.001800 NO RMS Displacement 0.020938 0.001200 NO Predicted change in Energy=-3.632281D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.354575 -0.031712 0.044051 2 13 0 3.171362 -0.015525 -0.111881 3 17 0 -1.421692 -1.824383 -0.188445 4 17 0 1.332999 -0.022154 -1.347002 5 35 0 1.147350 -0.029592 2.093458 6 17 0 -1.431452 1.756571 -0.178026 7 17 0 4.166683 -1.840919 -0.138720 8 35 0 4.269557 1.958563 -0.149865 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.529420 0.000000 3 Cl 2.099158 4.937001 0.000000 4 Cl 2.187013 2.214757 3.489786 0.000000 5 Br 2.540837 2.993382 3.876640 3.445473 0.000000 6 Cl 2.099271 4.932605 3.580983 3.488919 3.873014 7 Cl 4.873234 2.079290 5.588621 3.577376 4.168920 8 Br 5.037995 2.259314 6.833922 3.738951 4.328214 6 7 8 6 Cl 0.000000 7 Cl 6.654517 0.000000 8 Br 5.704656 3.800892 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 2.000049 -0.208862 -0.276800 2 13 0 -1.453833 0.517401 -0.283492 3 17 0 3.403740 1.291921 -0.705481 4 17 0 0.269099 0.039058 -1.590335 5 35 0 0.654353 0.262532 1.826231 6 17 0 2.663059 -2.197436 -0.390499 7 17 0 -2.044114 2.506178 -0.424153 8 35 0 -2.941814 -1.173568 -0.107323 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5296814 0.2443012 0.2243816 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 785.5882546713 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= 4083. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 8.40D-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= 0.999997 0.000992 -0.000391 -0.002258 Ang= 0.29 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.39259226 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 683 LenP2D= 4083. 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 -0.013445062 -0.000036039 0.029301550 2 13 -0.003856390 0.000410288 0.018622836 3 17 0.001395087 -0.001288600 0.000420718 4 17 0.012572120 -0.000010945 -0.028263590 5 35 0.003766260 0.000048312 -0.021894062 6 17 0.001356777 0.001269024 0.000418703 7 17 -0.000882480 -0.001151344 0.000684662 8 35 -0.000906312 0.000759303 0.000709184 ------------------------------------------------------------------- Cartesian Forces: Max 0.029301550 RMS 0.010923049 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026326396 RMS 0.006559706 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 10 11 12 13 14 15 16 17 18 DE= -5.52D-04 DEPred=-3.63D-04 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 8.28D-02 DXNew= 2.4000D+00 2.4831D-01 Trust test= 1.52D+00 RLast= 8.28D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04016 0.08886 0.09650 0.10999 0.14447 Eigenvalues --- 0.17088 0.17127 0.18538 0.18813 0.19386 Eigenvalues --- 0.19802 0.20668 0.21065 0.21774 0.23114 Eigenvalues --- 2.52006 10.05868 16.33243 RFO step: Lambda=-6.39492090D-04 EMin= 4.01552690D-02 Quartic linear search produced a step of 1.17724. Iteration 1 RMS(Cart)= 0.02210960 RMS(Int)= 0.00029377 Iteration 2 RMS(Cart)= 0.00031384 RMS(Int)= 0.00007668 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00007668 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96683 0.00034 -0.00846 -0.00291 -0.01138 3.95546 R2 4.13285 0.02633 -0.00301 0.00269 -0.00037 4.13248 R3 4.80149 -0.01308 -0.03117 -0.01048 -0.04165 4.75984 R4 3.96705 0.00034 -0.00878 -0.00301 -0.01179 3.95526 R5 4.18528 0.00957 -0.01189 -0.00202 -0.01393 4.17135 R6 5.65667 -0.01579 -0.04749 -0.01839 -0.06583 5.59084 R7 3.92929 0.00058 -0.00779 -0.00229 -0.01008 3.91921 R8 4.26949 0.00021 0.00309 -0.00248 0.00062 4.27010 A1 1.90239 -0.00126 0.00848 -0.00213 0.00639 1.90878 A2 1.97202 -0.00185 0.00863 -0.00384 0.00483 1.97685 A3 2.04316 0.00363 -0.02163 0.00849 -0.01314 2.03002 A4 1.62773 0.00193 -0.01016 0.00077 -0.00942 1.61831 A5 1.90162 -0.00119 0.00932 -0.00177 0.00759 1.90921 A6 1.96909 -0.00175 0.00897 -0.00338 0.00564 1.97472 A7 1.41982 0.00580 -0.00397 0.00314 -0.00088 1.41894 A8 1.96872 -0.00116 0.01045 0.00063 0.01090 1.97962 A9 1.97872 -0.00098 0.00973 0.00117 0.01071 1.98943 A10 1.90610 -0.00287 0.02410 -0.00190 0.02206 1.92816 A11 1.92320 -0.00289 0.02431 -0.00175 0.02242 1.94562 A12 2.13432 0.00258 -0.04386 -0.00052 -0.04455 2.08977 A13 1.86064 -0.01204 0.00276 -0.00539 -0.00274 1.85790 A14 1.37500 0.00432 0.01138 0.00149 0.01303 1.38803 D1 -2.01973 0.00146 -0.00726 0.00416 -0.00307 -2.02280 D2 -0.00074 -0.00005 -0.00011 -0.00017 -0.00028 -0.00101 D3 2.01491 -0.00142 0.00760 -0.00390 0.00366 2.01857 D4 1.95938 -0.00087 0.00667 -0.00277 0.00388 1.96326 D5 0.00053 0.00004 0.00008 0.00012 0.00020 0.00074 D6 -1.95678 0.00085 -0.00753 0.00250 -0.00500 -1.96178 D7 0.00063 0.00004 0.00010 0.00014 0.00024 0.00087 D8 1.87308 -0.00076 0.02432 -0.00070 0.02364 1.89672 D9 -1.89019 0.00082 -0.02455 0.00080 -0.02377 -1.91396 D10 -0.00053 -0.00004 -0.00008 -0.00012 -0.00021 -0.00074 D11 -1.94181 -0.00072 -0.00915 -0.00183 -0.01103 -1.95285 D12 1.95100 0.00091 0.00846 0.00221 0.01072 1.96172 Item Value Threshold Converged? Maximum Force 0.026326 0.000450 NO RMS Force 0.006560 0.000300 NO Maximum Displacement 0.055049 0.001800 NO RMS Displacement 0.022109 0.001200 NO Predicted change in Energy=-5.726398D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.359348 -0.031854 0.045456 2 13 0 3.157419 -0.015498 -0.098218 3 17 0 -1.434603 -1.812911 -0.184514 4 17 0 1.332509 -0.022194 -1.340074 5 35 0 1.142167 -0.030250 2.067778 6 17 0 -1.446704 1.743146 -0.173207 7 17 0 4.190104 -1.813570 -0.140579 8 35 0 4.298688 1.933981 -0.153072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.519738 0.000000 3 Cl 2.093137 4.932018 0.000000 4 Cl 2.186816 2.207384 3.492692 0.000000 5 Br 2.518797 2.958546 3.858814 3.413173 0.000000 6 Cl 2.093032 4.929138 3.556095 3.493140 3.856060 7 Cl 4.889441 2.073957 5.624879 3.579619 4.164972 8 Br 5.059765 2.259640 6.849147 3.746173 4.330588 6 7 8 6 Cl 0.000000 7 Cl 6.665201 0.000000 8 Br 5.748596 3.749144 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 2.008662 -0.200440 -0.272441 2 13 0 -1.440007 0.503271 -0.266706 3 17 0 3.408649 1.295950 -0.699143 4 17 0 0.271959 0.037264 -1.579929 5 35 0 0.659577 0.262107 1.803700 6 17 0 2.697087 -2.173896 -0.383455 7 17 0 -2.085621 2.468225 -0.419793 8 35 0 -2.955514 -1.165107 -0.106319 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5412768 0.2429174 0.2235422 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 786.9734953955 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= 4087. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 8.27D-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= 0.999998 0.000179 -0.000250 -0.002104 Ang= 0.24 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.39345681 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 683 LenP2D= 4087. 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 -0.013119003 -0.000104827 0.027818581 2 13 -0.002716736 0.002058625 0.018951425 3 17 0.000696306 -0.003372310 0.000184016 4 17 0.011440508 0.000029417 -0.029913409 5 35 0.005278730 0.000073044 -0.019018354 6 17 0.000643417 0.003389217 0.000183747 7 17 -0.000656293 -0.003936850 0.000875844 8 35 -0.001566928 0.001863684 0.000918150 ------------------------------------------------------------------- Cartesian Forces: Max 0.029913409 RMS 0.010761289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026410594 RMS 0.006743790 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 10 11 12 13 14 15 16 17 18 19 DE= -8.65D-04 DEPred=-5.73D-04 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 1.09D-01 DXNew= 2.4000D+00 3.2667D-01 Trust test= 1.51D+00 RLast= 1.09D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03590 0.08334 0.10099 0.11075 0.14450 Eigenvalues --- 0.16214 0.17088 0.17218 0.18795 0.19395 Eigenvalues --- 0.19831 0.20633 0.21072 0.21722 0.23656 Eigenvalues --- 1.56412 9.95745 16.31122 RFO step: Lambda=-1.24232811D-03 EMin= 3.58994394D-02 Quartic linear search produced a step of 1.13983. Iteration 1 RMS(Cart)= 0.02401037 RMS(Int)= 0.00030173 Iteration 2 RMS(Cart)= 0.00034663 RMS(Int)= 0.00011700 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00011700 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95546 0.00249 -0.01297 -0.00619 -0.01916 3.93630 R2 4.13248 0.02641 -0.00042 0.01201 0.01148 4.14396 R3 4.75984 -0.01043 -0.04747 -0.01336 -0.06081 4.69903 R4 3.95526 0.00252 -0.01344 -0.00631 -0.01975 3.93551 R5 4.17135 0.01108 -0.01588 0.00250 -0.01343 4.15792 R6 5.59084 -0.01556 -0.07504 -0.02743 -0.10237 5.48848 R7 3.91921 0.00307 -0.01149 -0.00506 -0.01655 3.90266 R8 4.27010 0.00079 0.00070 0.00205 0.00276 4.27286 A1 1.90878 -0.00178 0.00728 -0.00417 0.00310 1.91188 A2 1.97685 -0.00218 0.00551 -0.00664 -0.00110 1.97574 A3 2.03002 0.00454 -0.01497 0.01824 0.00325 2.03327 A4 1.61831 0.00265 -0.01074 -0.00283 -0.01364 1.60467 A5 1.90921 -0.00177 0.00865 -0.00375 0.00492 1.91413 A6 1.97472 -0.00211 0.00642 -0.00591 0.00055 1.97528 A7 1.41894 0.00676 -0.00100 0.00252 0.00144 1.42038 A8 1.97962 -0.00198 0.01243 -0.00010 0.01212 1.99174 A9 1.98943 -0.00186 0.01221 0.00092 0.01290 2.00233 A10 1.92816 -0.00406 0.02515 -0.00670 0.01830 1.94645 A11 1.94562 -0.00414 0.02555 -0.00618 0.01920 1.96482 A12 2.08977 0.00492 -0.05078 0.00656 -0.04428 2.04549 A13 1.85790 -0.01308 -0.00312 -0.00583 -0.00917 1.84873 A14 1.38803 0.00367 0.01486 0.00613 0.02137 1.40940 D1 -2.02280 0.00164 -0.00350 0.00902 0.00556 -2.01724 D2 -0.00101 -0.00002 -0.00031 -0.00027 -0.00058 -0.00159 D3 2.01857 -0.00161 0.00417 -0.00868 -0.00455 2.01402 D4 1.96326 -0.00118 0.00442 -0.00733 -0.00292 1.96034 D5 0.00074 0.00002 0.00023 0.00020 0.00044 0.00118 D6 -1.96178 0.00120 -0.00570 0.00708 0.00140 -1.96038 D7 0.00087 0.00002 0.00027 0.00024 0.00051 0.00138 D8 1.89672 -0.00164 0.02694 -0.00604 0.02100 1.91772 D9 -1.91396 0.00172 -0.02709 0.00595 -0.02125 -1.93521 D10 -0.00074 -0.00003 -0.00023 -0.00021 -0.00045 -0.00118 D11 -1.95285 -0.00027 -0.01258 -0.00106 -0.01380 -1.96664 D12 1.96172 0.00044 0.01222 0.00172 0.01411 1.97583 Item Value Threshold Converged? Maximum Force 0.026411 0.000450 NO RMS Force 0.006744 0.000300 NO Maximum Displacement 0.086262 0.001800 NO RMS Displacement 0.024085 0.001200 NO Predicted change in Energy=-1.015794D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.367439 -0.031949 0.044969 2 13 0 3.136820 -0.015898 -0.087416 3 17 0 -1.435303 -1.807220 -0.171739 4 17 0 1.330115 -0.022913 -1.343195 5 35 0 1.140576 -0.030934 2.022130 6 17 0 -1.450555 1.734896 -0.160592 7 17 0 4.203584 -1.783643 -0.133710 8 35 0 4.322434 1.908511 -0.146877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.506796 0.000000 3 Cl 2.082999 4.911238 0.000000 4 Cl 2.192891 2.200276 3.493364 0.000000 5 Br 2.486618 2.904376 3.821440 3.370668 0.000000 6 Cl 2.082580 4.910667 3.542166 3.495793 3.820523 7 Cl 4.898429 2.065200 5.639065 3.580482 4.135415 8 Br 5.079084 2.261098 6.852650 3.757066 4.311642 6 7 8 6 Cl 0.000000 7 Cl 6.659590 0.000000 8 Br 5.775615 3.694090 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 2.020564 -0.195285 -0.266487 2 13 0 -1.418205 0.491937 -0.252238 3 17 0 3.406994 1.305687 -0.671184 4 17 0 0.279119 0.041673 -1.577971 5 35 0 0.657692 0.251724 1.764777 6 17 0 2.715972 -2.155502 -0.371843 7 17 0 -2.111772 2.431690 -0.398433 8 35 0 -2.965292 -1.150490 -0.105527 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5563474 0.2432209 0.2235894 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 789.4207281173 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= 685 LenP2D= 4099. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.99D-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= 0.999998 -0.001798 0.000319 -0.001248 Ang= -0.25 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.39500107 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 685 LenP2D= 4099. 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 -0.010413923 -0.000205420 0.024836142 2 13 -0.002458627 0.004942096 0.019407077 3 17 -0.001119696 -0.006312206 -0.000336156 4 17 0.009498483 0.000110412 -0.031277055 5 35 0.007515566 0.000121474 -0.014140819 6 17 -0.001193121 0.006385880 -0.000327507 7 17 0.000438110 -0.008015383 0.000871407 8 35 -0.002266791 0.002973148 0.000966910 ------------------------------------------------------------------- Cartesian Forces: Max 0.031277055 RMS 0.010450299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025400432 RMS 0.006979414 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 10 11 12 13 14 15 16 17 18 19 20 DE= -1.54D-03 DEPred=-1.02D-03 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 1.44D-01 DXNew= 2.4000D+00 4.3084D-01 Trust test= 1.52D+00 RLast= 1.44D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03263 0.07422 0.10290 0.11099 0.14204 Eigenvalues --- 0.14463 0.17088 0.17200 0.18797 0.19428 Eigenvalues --- 0.19846 0.20569 0.21035 0.21681 0.24041 Eigenvalues --- 1.09147 9.93769 16.29179 RFO step: Lambda=-2.07633239D-03 EMin= 3.26259213D-02 Quartic linear search produced a step of 1.19276. Iteration 1 RMS(Cart)= 0.03451629 RMS(Int)= 0.00043929 Iteration 2 RMS(Cart)= 0.00057304 RMS(Int)= 0.00019801 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00019801 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.93630 0.00599 -0.02285 -0.00306 -0.02591 3.91038 R2 4.14396 0.02540 0.01369 0.02521 0.03873 4.18269 R3 4.69903 -0.00603 -0.07253 -0.01046 -0.08289 4.61613 R4 3.93551 0.00607 -0.02356 -0.00312 -0.02667 3.90883 R5 4.15792 0.01259 -0.01602 0.01096 -0.00520 4.15272 R6 5.48848 -0.01491 -0.12210 -0.02962 -0.15155 5.33693 R7 3.90266 0.00707 -0.01974 -0.00077 -0.02051 3.88215 R8 4.27286 0.00131 0.00329 -0.00102 0.00226 4.27512 A1 1.91188 -0.00219 0.00370 -0.00765 -0.00415 1.90773 A2 1.97574 -0.00211 -0.00132 -0.01012 -0.01152 1.96423 A3 2.03327 0.00444 0.00387 0.02712 0.03095 2.06422 A4 1.60467 0.00375 -0.01627 0.00006 -0.01640 1.58827 A5 1.91413 -0.00228 0.00587 -0.00728 -0.00153 1.91260 A6 1.97528 -0.00213 0.00066 -0.00930 -0.00868 1.96660 A7 1.42038 0.00814 0.00171 0.00738 0.00896 1.42934 A8 1.99174 -0.00302 0.01446 -0.00267 0.01162 2.00336 A9 2.00233 -0.00307 0.01539 -0.00142 0.01377 2.01610 A10 1.94645 -0.00514 0.02182 -0.01404 0.00762 1.95407 A11 1.96482 -0.00533 0.02290 -0.01349 0.00918 1.97400 A12 2.04549 0.00732 -0.05281 0.01760 -0.03517 2.01032 A13 1.84873 -0.01421 -0.01094 -0.01335 -0.02473 1.82400 A14 1.40940 0.00232 0.02549 0.00590 0.03217 1.44157 D1 -2.01724 0.00123 0.00663 0.01222 0.01884 -1.99840 D2 -0.00159 0.00003 -0.00069 -0.00028 -0.00094 -0.00254 D3 2.01402 -0.00120 -0.00543 -0.01183 -0.01726 1.99675 D4 1.96034 -0.00110 -0.00348 -0.01038 -0.01371 1.94663 D5 0.00118 -0.00001 0.00052 0.00022 0.00075 0.00193 D6 -1.96038 0.00118 0.00167 0.01024 0.01183 -1.94856 D7 0.00138 -0.00003 0.00061 0.00024 0.00084 0.00222 D8 1.91772 -0.00223 0.02505 -0.01203 0.01318 1.93090 D9 -1.93521 0.00235 -0.02535 0.01191 -0.01366 -1.94887 D10 -0.00118 0.00001 -0.00053 -0.00022 -0.00078 -0.00196 D11 -1.96664 0.00029 -0.01646 -0.00004 -0.01668 -1.98333 D12 1.97583 -0.00024 0.01683 0.00092 0.01795 1.99377 Item Value Threshold Converged? Maximum Force 0.025400 0.000450 NO RMS Force 0.006979 0.000300 NO Maximum Displacement 0.136219 0.001800 NO RMS Displacement 0.034690 0.001200 NO Predicted change in Energy=-1.817421D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.378573 -0.031696 0.042240 2 13 0 3.106980 -0.016403 -0.083226 3 17 0 -1.414261 -1.813371 -0.144660 4 17 0 1.325660 -0.024348 -1.370065 5 35 0 1.146983 -0.031009 1.950046 6 17 0 -1.433989 1.738340 -0.135550 7 17 0 4.197576 -1.757134 -0.111517 8 35 0 4.329855 1.886469 -0.123698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.487844 0.000000 3 Cl 2.069286 4.865644 0.000000 4 Cl 2.213384 2.197525 3.494193 0.000000 5 Br 2.442753 2.824181 3.758268 3.324922 0.000000 6 Cl 2.068464 4.868497 3.551778 3.499537 3.760548 7 Cl 4.893048 2.054348 5.612217 3.582512 4.066407 8 Br 5.086864 2.262296 6.832578 3.772246 4.255327 6 7 8 6 Cl 0.000000 7 Cl 6.628232 0.000000 8 Br 5.765759 3.646024 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 2.034869 -0.195717 -0.257400 2 13 0 -1.385797 0.485411 -0.244764 3 17 0 3.392893 1.325370 -0.609552 4 17 0 0.291450 0.055020 -1.597806 5 35 0 0.641968 0.228014 1.704059 6 17 0 2.706410 -2.149870 -0.351536 7 17 0 -2.108414 2.405447 -0.352600 8 35 0 -2.963046 -1.130227 -0.103386 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5735512 0.2465565 0.2252985 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 792.8128996297 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= 686 LenP2D= 4104. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.50D-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= 0.999989 -0.004595 0.001308 0.000123 Ang= -0.55 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.39762974 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 686 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 -0.004531236 -0.000343868 0.018696346 2 13 -0.003871884 0.008431634 0.019259157 3 17 -0.004229463 -0.009851653 -0.001125773 4 17 0.006334984 0.000229329 -0.030577218 5 35 0.010773662 0.000207706 -0.006487864 6 17 -0.004319822 0.009996247 -0.001101982 7 17 0.002463232 -0.012872464 0.000624261 8 35 -0.002619474 0.004203068 0.000713073 ------------------------------------------------------------------- Cartesian Forces: Max 0.030577218 RMS 0.009987003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021803272 RMS 0.007225109 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 -- RFO/linear search Update second derivatives using D2CorX and points 10 11 12 16 17 18 19 20 21 DE= -2.63D-03 DEPred=-1.82D-03 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 2.00D-01 DXNew= 2.4000D+00 6.0002D-01 Trust test= 1.45D+00 RLast= 2.00D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 0 0 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03158 0.06659 0.10095 0.11103 0.12753 Eigenvalues --- 0.14475 0.17088 0.17182 0.18820 0.19496 Eigenvalues --- 0.19884 0.20474 0.20974 0.21661 0.24077 Eigenvalues --- 0.93879 9.96480 16.26263 RFO step: Lambda=-2.41641959D-03 EMin= 3.15780366D-02 Quartic linear search produced a step of 0.95172. Iteration 1 RMS(Cart)= 0.04485209 RMS(Int)= 0.00065392 Iteration 2 RMS(Cart)= 0.00100268 RMS(Int)= 0.00019284 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00019284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.91038 0.01070 -0.02466 0.00663 -0.01803 3.89235 R2 4.18269 0.02180 0.03686 0.03060 0.06733 4.25001 R3 4.61613 0.00085 -0.07889 -0.00168 -0.08051 4.53563 R4 3.90883 0.01085 -0.02539 0.00675 -0.01864 3.89019 R5 4.15272 0.01324 -0.00495 0.01672 0.01167 4.16439 R6 5.33693 -0.01346 -0.14423 -0.01889 -0.16299 5.17393 R7 3.88215 0.01221 -0.01952 0.00817 -0.01135 3.87081 R8 4.27512 0.00211 0.00215 0.00296 0.00511 4.28023 A1 1.90773 -0.00220 -0.00395 -0.00789 -0.01219 1.89554 A2 1.96423 -0.00120 -0.01096 -0.00757 -0.01872 1.94550 A3 2.06422 0.00254 0.02946 0.01968 0.04916 2.11338 A4 1.58827 0.00498 -0.01560 0.00678 -0.00913 1.57915 A5 1.91260 -0.00246 -0.00146 -0.00797 -0.00966 1.90294 A6 1.96660 -0.00142 -0.00826 -0.00737 -0.01579 1.95081 A7 1.42934 0.00966 0.00852 0.01305 0.02154 1.45088 A8 2.00336 -0.00415 0.01106 -0.00570 0.00529 2.00865 A9 2.01610 -0.00449 0.01311 -0.00484 0.00819 2.02430 A10 1.95407 -0.00571 0.00725 -0.01531 -0.00829 1.94579 A11 1.97400 -0.00608 0.00874 -0.01528 -0.00687 1.96713 A12 2.01032 0.00921 -0.03347 0.02145 -0.01212 1.99820 A13 1.82400 -0.01457 -0.02354 -0.02006 -0.04388 1.78012 A14 1.44157 -0.00007 0.03062 0.00023 0.03146 1.47303 D1 -1.99840 -0.00015 0.01793 0.00685 0.02463 -1.97378 D2 -0.00254 0.00013 -0.00090 -0.00003 -0.00089 -0.00342 D3 1.99675 0.00013 -0.01643 -0.00671 -0.02302 1.97374 D4 1.94663 -0.00046 -0.01305 -0.00692 -0.01966 1.92697 D5 0.00193 -0.00008 0.00071 0.00005 0.00078 0.00271 D6 -1.94856 0.00062 0.01126 0.00708 0.01813 -1.93043 D7 0.00222 -0.00011 0.00080 0.00003 0.00081 0.00302 D8 1.93090 -0.00223 0.01255 -0.01122 0.00148 1.93238 D9 -1.94887 0.00239 -0.01300 0.01119 -0.00204 -1.95091 D10 -0.00196 0.00008 -0.00074 -0.00005 -0.00082 -0.00278 D11 -1.98333 0.00102 -0.01588 0.00147 -0.01438 -1.99771 D12 1.99377 -0.00113 0.01708 -0.00061 0.01645 2.01022 Item Value Threshold Converged? Maximum Force 0.021803 0.000450 NO RMS Force 0.007225 0.000300 NO Maximum Displacement 0.142381 0.001800 NO RMS Displacement 0.045078 0.001200 NO Predicted change in Energy=-2.199322D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.384965 -0.031106 0.040259 2 13 0 3.073040 -0.016864 -0.086680 3 17 0 -1.374732 -1.831201 -0.109956 4 17 0 1.321784 -0.026230 -1.424335 5 35 0 1.162789 -0.030042 1.874701 6 17 0 -1.398779 1.754689 -0.104483 7 17 0 4.168813 -1.747449 -0.078361 8 35 0 4.312284 1.879053 -0.087574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.460363 0.000000 3 Cl 2.059743 4.803648 0.000000 4 Cl 2.249011 2.203703 3.500958 0.000000 5 Br 2.400151 2.737928 3.690806 3.302867 0.000000 6 Cl 2.058600 4.809977 3.585974 3.509294 3.696494 7 Cl 4.867936 2.048344 5.544267 3.588846 3.974936 8 Br 5.072396 2.265001 6.790334 3.789476 4.173066 6 7 8 6 Cl 0.000000 7 Cl 6.577517 0.000000 8 Br 5.712443 3.629350 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 2.042577 -0.203235 -0.244736 2 13 0 -1.348313 0.486672 -0.248020 3 17 0 3.369341 1.345933 -0.531645 4 17 0 0.304517 0.071820 -1.645287 5 35 0 0.613458 0.201892 1.640526 6 17 0 2.664682 -2.163986 -0.323949 7 17 0 -2.068107 2.403706 -0.298893 8 35 0 -2.945538 -1.112227 -0.097612 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5846101 0.2525308 0.2285683 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 795.5263320543 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= 686 LenP2D= 4108. 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= 0.999982 -0.005219 0.002109 0.001884 Ang= -0.68 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40075004 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0095 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 686 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 0.001050354 -0.000462610 0.009896646 2 13 -0.005543991 0.010810083 0.017360891 3 17 -0.006971221 -0.011955918 -0.001725049 4 17 0.003002014 0.000345256 -0.025941056 5 35 0.014082122 0.000314872 0.001596824 6 17 -0.007050343 0.012141782 -0.001700051 7 17 0.004130954 -0.015661576 0.000300157 8 35 -0.002699887 0.004468111 0.000211637 ------------------------------------------------------------------- Cartesian Forces: Max 0.025941056 RMS 0.009388726 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015813536 RMS 0.007169162 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 -- RFO/linear search Update second derivatives using D2CorX and points 19 20 21 22 DE= -3.12D-03 DEPred=-2.20D-03 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 2.4000D+00 6.5700D-01 Trust test= 1.42D+00 RLast= 2.19D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 0 0 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03356 0.06305 0.10082 0.11100 0.11607 Eigenvalues --- 0.14497 0.17088 0.17167 0.18831 0.19615 Eigenvalues --- 0.19976 0.20398 0.20958 0.21657 0.23924 Eigenvalues --- 0.83115 10.01989 16.22425 RFO step: Lambda=-2.20133454D-03 EMin= 3.35622610D-02 Quartic linear search produced a step of 0.89509. Iteration 1 RMS(Cart)= 0.04541320 RMS(Int)= 0.00066719 Iteration 2 RMS(Cart)= 0.00116550 RMS(Int)= 0.00016959 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00016959 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89235 0.01392 -0.01614 0.01520 -0.00094 3.89141 R2 4.25001 0.01581 0.06026 0.03048 0.09076 4.34077 R3 4.53563 0.00835 -0.07206 0.00856 -0.06360 4.47203 R4 3.89019 0.01412 -0.01669 0.01547 -0.00122 3.88897 R5 4.16439 0.01195 0.01045 0.02000 0.03055 4.19494 R6 5.17393 -0.01118 -0.14589 -0.00251 -0.14842 5.02551 R7 3.87081 0.01544 -0.01016 0.01521 0.00506 3.87587 R8 4.28023 0.00226 0.00458 0.00057 0.00515 4.28538 A1 1.89554 -0.00163 -0.01091 -0.00363 -0.01476 1.88078 A2 1.94550 0.00043 -0.01676 0.00198 -0.01493 1.93058 A3 2.11338 -0.00055 0.04400 -0.00085 0.04321 2.15659 A4 1.57915 0.00513 -0.00817 0.00742 -0.00108 1.57807 A5 1.90294 -0.00207 -0.00865 -0.00442 -0.01321 1.88973 A6 1.95081 -0.00004 -0.01413 0.00107 -0.01318 1.93763 A7 1.45088 0.01004 0.01928 0.01186 0.03134 1.48222 A8 2.00865 -0.00473 0.00474 -0.00661 -0.00183 2.00682 A9 2.02430 -0.00538 0.00733 -0.00721 0.00017 2.02447 A10 1.94579 -0.00518 -0.00742 -0.00723 -0.01491 1.93087 A11 1.96713 -0.00575 -0.00615 -0.00799 -0.01450 1.95263 A12 1.99820 0.00954 -0.01085 0.01428 0.00317 2.00138 A13 1.78012 -0.01266 -0.03927 -0.01683 -0.05577 1.72435 A14 1.47303 -0.00251 0.02816 -0.00244 0.02551 1.49854 D1 -1.97378 -0.00188 0.02204 -0.00389 0.01801 -1.95577 D2 -0.00342 0.00022 -0.00079 0.00041 -0.00036 -0.00378 D3 1.97374 0.00181 -0.02060 0.00367 -0.01679 1.95694 D4 1.92697 0.00031 -0.01759 -0.00080 -0.01817 1.90880 D5 0.00271 -0.00016 0.00070 -0.00030 0.00042 0.00312 D6 -1.93043 -0.00011 0.01622 0.00115 0.01722 -1.91321 D7 0.00302 -0.00019 0.00072 -0.00036 0.00035 0.00338 D8 1.93238 -0.00157 0.00132 -0.00326 -0.00184 1.93053 D9 -1.95091 0.00179 -0.00183 0.00338 0.00137 -1.94954 D10 -0.00278 0.00016 -0.00074 0.00030 -0.00046 -0.00325 D11 -1.99771 0.00170 -0.01287 0.00327 -0.00936 -2.00707 D12 2.01022 -0.00198 0.01473 -0.00324 0.01124 2.02146 Item Value Threshold Converged? Maximum Force 0.015814 0.000450 NO RMS Force 0.007169 0.000300 NO Maximum Displacement 0.130194 0.001800 NO RMS Displacement 0.045670 0.001200 NO Predicted change in Energy=-2.128679D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.384804 -0.030310 0.043632 2 13 0 3.042432 -0.016756 -0.089994 3 17 0 -1.337007 -1.852086 -0.078533 4 17 0 1.322367 -0.027512 -1.493231 5 35 0 1.185704 -0.028114 1.813889 6 17 0 -1.364137 1.775698 -0.076492 7 17 0 4.134399 -1.752341 -0.044871 8 35 0 4.281278 1.882270 -0.050832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.429866 0.000000 3 Cl 2.059244 4.748479 0.000000 4 Cl 2.297039 2.219868 3.521748 0.000000 5 Br 2.366497 2.659387 3.643104 3.309942 0.000000 6 Cl 2.057957 4.757197 3.627886 3.532141 3.650886 7 Cl 4.836984 2.051020 5.472419 3.602819 3.888798 8 Br 5.043729 2.267725 6.746208 3.805646 4.087706 6 7 8 6 Cl 0.000000 7 Cl 6.533142 0.000000 8 Br 5.646479 3.637583 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 2.042891 -0.212892 -0.226578 2 13 0 -1.313859 0.490991 -0.254201 3 17 0 3.349600 1.361270 -0.461121 4 17 0 0.313408 0.085309 -1.708587 5 35 0 0.578083 0.183683 1.589289 6 17 0 2.617112 -2.187966 -0.293955 7 17 0 -2.015837 2.418141 -0.255033 8 35 0 -2.920089 -1.101400 -0.090204 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5876169 0.2587450 0.2320192 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 796.0570506550 Hartrees. Warning! Br atom 5 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= 687 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.44D-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= 0.999987 -0.003705 0.002474 0.002377 Ang= -0.58 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40371401 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 687 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 0.003303109 -0.000532338 -0.000099769 2 13 -0.006087853 0.010504602 0.013138106 3 17 -0.007817515 -0.011235967 -0.001848617 4 17 0.000414868 0.000406916 -0.017382414 5 35 0.016267787 0.000395384 0.008313723 6 17 -0.007854413 0.011428479 -0.001846369 7 17 0.004267823 -0.015113824 0.000004498 8 35 -0.002493807 0.004146748 -0.000279158 ------------------------------------------------------------------- Cartesian Forces: Max 0.017382414 RMS 0.008226601 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015061254 RMS 0.006501549 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 -- RFO/linear search Update second derivatives using D2CorX and points 21 22 23 DE= -2.96D-03 DEPred=-2.13D-03 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 2.11D-01 DXNew= 2.4000D+00 6.3355D-01 Trust test= 1.39D+00 RLast= 2.11D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 0 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04027 0.06012 0.09869 0.10790 0.11117 Eigenvalues --- 0.14522 0.17088 0.17160 0.18809 0.19774 Eigenvalues --- 0.20099 0.20359 0.21019 0.21643 0.23773 Eigenvalues --- 0.60598 10.05891 16.17603 RFO step: Lambda=-1.90983231D-03 EMin= 4.02660008D-02 Quartic linear search produced a step of 0.79182. Iteration 1 RMS(Cart)= 0.03744063 RMS(Int)= 0.00049198 Iteration 2 RMS(Cart)= 0.00088884 RMS(Int)= 0.00023858 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00023858 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89141 0.01367 -0.00075 0.01494 0.01419 3.90560 R2 4.34077 0.00845 0.07186 0.02233 0.09435 4.43512 R3 4.47203 0.01462 -0.05036 0.02771 -0.02285 4.44918 R4 3.88897 0.01387 -0.00096 0.01540 0.01444 3.90342 R5 4.19494 0.00849 0.02419 0.02174 0.04615 4.24109 R6 5.02551 -0.00816 -0.11752 0.03202 -0.08564 4.93987 R7 3.87587 0.01506 0.00400 0.01499 0.01899 3.89485 R8 4.28538 0.00211 0.00408 0.00081 0.00489 4.29027 A1 1.88078 -0.00080 -0.01169 -0.00229 -0.01402 1.86677 A2 1.93058 0.00189 -0.01182 0.00590 -0.00594 1.92463 A3 2.15659 -0.00315 0.03422 -0.00739 0.02682 2.18341 A4 1.57807 0.00398 -0.00086 0.00701 0.00596 1.58402 A5 1.88973 -0.00136 -0.01046 -0.00398 -0.01446 1.87526 A6 1.93763 0.00129 -0.01043 0.00420 -0.00625 1.93138 A7 1.48222 0.00886 0.02482 0.00609 0.03122 1.51344 A8 2.00682 -0.00469 -0.00145 -0.01019 -0.01147 1.99535 A9 2.02447 -0.00549 0.00014 -0.01136 -0.01106 2.01341 A10 1.93087 -0.00395 -0.01181 -0.00877 -0.02067 1.91020 A11 1.95263 -0.00462 -0.01148 -0.01003 -0.02164 1.93099 A12 2.00138 0.00877 0.00251 0.02630 0.02860 2.02997 A13 1.72435 -0.00865 -0.04416 -0.00609 -0.04950 1.67485 A14 1.49854 -0.00419 0.02020 -0.00701 0.01232 1.51086 D1 -1.95577 -0.00300 0.01426 -0.00766 0.00658 -1.94919 D2 -0.00378 0.00028 -0.00028 0.00072 0.00043 -0.00335 D3 1.95694 0.00289 -0.01330 0.00713 -0.00616 1.95079 D4 1.90880 0.00079 -0.01439 0.00057 -0.01380 1.89500 D5 0.00312 -0.00021 0.00033 -0.00059 -0.00026 0.00286 D6 -1.91321 -0.00056 0.01364 0.00022 0.01383 -1.89937 D7 0.00338 -0.00023 0.00028 -0.00064 -0.00036 0.00302 D8 1.93053 -0.00086 -0.00146 -0.00832 -0.00979 1.92074 D9 -1.94954 0.00113 0.00108 0.00871 0.00977 -1.93977 D10 -0.00325 0.00022 -0.00037 0.00062 0.00025 -0.00300 D11 -2.00707 0.00224 -0.00741 0.00992 0.00283 -2.00424 D12 2.02146 -0.00259 0.00890 -0.01019 -0.00162 2.01984 Item Value Threshold Converged? Maximum Force 0.015061 0.000450 NO RMS Force 0.006502 0.000300 NO Maximum Displacement 0.120902 0.001800 NO RMS Displacement 0.037759 0.001200 NO Predicted change in Energy=-1.721471D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.379547 -0.029654 0.052254 2 13 0 3.028993 -0.016629 -0.092465 3 17 0 -1.311843 -1.870751 -0.060278 4 17 0 1.328630 -0.027830 -1.557209 5 35 0 1.212215 -0.025932 1.787048 6 17 0 -1.338699 1.796262 -0.060671 7 17 0 4.099430 -1.776469 -0.020830 8 35 0 4.241054 1.901853 -0.024279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.411635 0.000000 3 Cl 2.066755 4.720345 0.000000 4 Cl 2.346964 2.244289 3.550952 0.000000 5 Br 2.354406 2.614066 3.631369 3.346283 0.000000 6 Cl 2.065599 4.729093 3.667111 3.561122 3.638904 7 Cl 4.808111 2.061068 5.412238 3.618774 3.829989 8 Br 5.008645 2.270312 6.713308 3.815202 4.021334 6 7 8 6 Cl 0.000000 7 Cl 6.506861 0.000000 8 Br 5.580871 3.681050 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 2.036707 -0.224273 -0.207175 2 13 0 -1.296304 0.501880 -0.261912 3 17 0 3.341987 1.364306 -0.417267 4 17 0 0.314785 0.093298 -1.769986 5 35 0 0.542433 0.176856 1.567499 6 17 0 2.572222 -2.218179 -0.272441 7 17 0 -1.956139 2.454249 -0.232343 8 35 0 -2.892827 -1.102609 -0.085706 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5800046 0.2636106 0.2346253 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 793.9927286325 Hartrees. Warning! Br atom 5 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= 689 LenP2D= 4120. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.21D-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= 0.999992 -0.001569 0.002338 0.002781 Ang= -0.45 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40615282 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 689 LenP2D= 4120. 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 0.003345103 -0.000492956 -0.007286918 2 13 -0.006333763 0.007994738 0.008169376 3 17 -0.006782856 -0.008025741 -0.001552898 4 17 -0.000526280 0.000396995 -0.007190445 5 35 0.015872001 0.000389002 0.010371999 6 17 -0.006756422 0.008182805 -0.001568385 7 17 0.003157861 -0.011337563 -0.000314554 8 35 -0.001975645 0.002892720 -0.000628175 ------------------------------------------------------------------- Cartesian Forces: Max 0.015872001 RMS 0.006539195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016420462 RMS 0.005143831 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 -- RFO/linear search Update second derivatives using D2CorX and points 21 22 23 24 DE= -2.44D-03 DEPred=-1.72D-03 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 1.65D-01 DXNew= 2.4000D+00 4.9411D-01 Trust test= 1.42D+00 RLast= 1.65D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04550 0.06340 0.09314 0.10647 0.11110 Eigenvalues --- 0.14541 0.17088 0.17152 0.18788 0.19914 Eigenvalues --- 0.20214 0.20363 0.21106 0.21632 0.23723 Eigenvalues --- 0.39158 10.06611 16.13750 RFO step: Lambda=-1.11000714D-03 EMin= 4.55002559D-02 Quartic linear search produced a step of 0.86753. Iteration 1 RMS(Cart)= 0.02949203 RMS(Int)= 0.00039199 Iteration 2 RMS(Cart)= 0.00056007 RMS(Int)= 0.00024776 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00024776 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.90560 0.01029 0.01231 0.01351 0.02583 3.93143 R2 4.43512 0.00174 0.08185 -0.00386 0.07817 4.51329 R3 4.44918 0.01642 -0.01982 0.02539 0.00538 4.45456 R4 3.90342 0.01046 0.01253 0.01388 0.02641 3.92983 R5 4.24109 0.00345 0.04004 0.00586 0.04610 4.28719 R6 4.93987 -0.00580 -0.07430 0.04090 -0.03358 4.90629 R7 3.89485 0.01131 0.01647 0.01312 0.02960 3.92445 R8 4.29027 0.00137 0.00424 -0.00116 0.00308 4.29335 A1 1.86677 0.00010 -0.01216 0.00313 -0.00907 1.85769 A2 1.92463 0.00257 -0.00516 0.01017 0.00502 1.92965 A3 2.18341 -0.00452 0.02327 -0.02125 0.00188 2.18529 A4 1.58402 0.00203 0.00517 0.00608 0.01117 1.59519 A5 1.87526 -0.00045 -0.01255 0.00130 -0.01129 1.86397 A6 1.93138 0.00201 -0.00542 0.00833 0.00294 1.93431 A7 1.51344 0.00648 0.02709 0.00009 0.02745 1.54089 A8 1.99535 -0.00384 -0.00995 -0.00854 -0.01828 1.97707 A9 2.01341 -0.00459 -0.00959 -0.01032 -0.01971 1.99370 A10 1.91020 -0.00219 -0.01793 0.00026 -0.01756 1.89265 A11 1.93099 -0.00279 -0.01878 -0.00130 -0.01996 1.91103 A12 2.02997 0.00649 0.02481 0.01601 0.04072 2.07070 A13 1.67485 -0.00419 -0.04294 0.00375 -0.03842 1.63643 A14 1.51086 -0.00432 0.01069 -0.00992 -0.00019 1.51067 D1 -1.94919 -0.00314 0.00571 -0.01238 -0.00657 -1.95576 D2 -0.00335 0.00026 0.00038 0.00078 0.00114 -0.00221 D3 1.95079 0.00302 -0.00534 0.01187 0.00640 1.95719 D4 1.89500 0.00104 -0.01197 0.00646 -0.00554 1.88947 D5 0.00286 -0.00022 -0.00023 -0.00069 -0.00093 0.00193 D6 -1.89937 -0.00084 0.01200 -0.00575 0.00628 -1.89309 D7 0.00302 -0.00022 -0.00031 -0.00071 -0.00101 0.00200 D8 1.92074 -0.00005 -0.00849 -0.00127 -0.00990 1.91084 D9 -1.93977 0.00030 0.00848 0.00196 0.01057 -1.92920 D10 -0.00300 0.00023 0.00022 0.00073 0.00097 -0.00203 D11 -2.00424 0.00218 0.00245 0.00977 0.01248 -1.99176 D12 2.01984 -0.00251 -0.00140 -0.01049 -0.01214 2.00770 Item Value Threshold Converged? Maximum Force 0.016420 0.000450 NO RMS Force 0.005144 0.000300 NO Maximum Displacement 0.090118 0.001800 NO RMS Displacement 0.029714 0.001200 NO Predicted change in Energy=-1.194728D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.367473 -0.029159 0.064021 2 13 0 3.029302 -0.016239 -0.089505 3 17 0 -1.304952 -1.882511 -0.055893 4 17 0 1.340986 -0.026720 -1.604898 5 35 0 1.238095 -0.023667 1.789928 6 17 0 -1.328851 1.810852 -0.057398 7 17 0 4.072100 -1.810423 -0.010229 8 35 0 4.201026 1.928717 -0.012456 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.400267 0.000000 3 Cl 2.080422 4.719094 0.000000 4 Cl 2.388332 2.268685 3.583903 0.000000 5 Br 2.357252 2.596295 3.650951 3.396386 0.000000 6 Cl 2.079575 4.725758 3.693440 3.591581 3.656130 7 Cl 4.784164 2.076731 5.377729 3.630915 3.803242 8 Br 4.970947 2.271944 6.696502 3.813060 3.979868 6 7 8 6 Cl 0.000000 7 Cl 6.502779 0.000000 8 Br 5.531315 3.741363 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 2.023141 -0.232499 -0.189446 2 13 0 -1.293212 0.514486 -0.264485 3 17 0 3.347952 1.357443 -0.401850 4 17 0 0.306773 0.095834 -1.817453 5 35 0 0.511391 0.179176 1.571739 6 17 0 2.543473 -2.244612 -0.262159 7 17 0 -1.904429 2.498939 -0.230249 8 35 0 -2.868052 -1.113321 -0.086020 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5671276 0.2664246 0.2360327 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 790.3676995986 Hartrees. Warning! Br atom 5 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= 692 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.12D-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= 0.999996 0.000126 0.001827 0.002275 Ang= 0.33 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40777077 A.U. after 10 cycles NFock= 10 Conv=0.70D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 692 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 0.001280220 -0.000373768 -0.011510514 2 13 -0.006062179 0.003814320 0.004018844 3 17 -0.004211055 -0.003277252 -0.000911681 4 17 -0.000707780 0.000295033 0.001793575 5 35 0.013934515 0.000272061 0.008721976 6 17 -0.004143232 0.003395776 -0.000929381 7 17 0.001171895 -0.005578034 -0.000508537 8 35 -0.001262384 0.001451865 -0.000674281 ------------------------------------------------------------------- Cartesian Forces: Max 0.013934515 RMS 0.004880283 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014798965 RMS 0.003577225 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 -- RFO/linear search Update second derivatives using D2CorX and points 22 23 24 25 DE= -1.62D-03 DEPred=-1.19D-03 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.34D-01 DXNew= 2.4000D+00 4.0253D-01 Trust test= 1.35D+00 RLast= 1.34D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04583 0.07174 0.08975 0.10626 0.11109 Eigenvalues --- 0.14554 0.17088 0.17139 0.18758 0.20013 Eigenvalues --- 0.20326 0.20407 0.20710 0.21591 0.22118 Eigenvalues --- 0.28965 10.02819 16.11117 RFO step: Lambda=-5.16634349D-04 EMin= 4.58252720D-02 Quartic linear search produced a step of 0.53000. Iteration 1 RMS(Cart)= 0.01822505 RMS(Int)= 0.00016972 Iteration 2 RMS(Cart)= 0.00018500 RMS(Int)= 0.00008122 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.93143 0.00487 0.01369 0.00528 0.01896 3.95039 R2 4.51329 -0.00333 0.04143 -0.02009 0.02140 4.53469 R3 4.45456 0.01480 0.00285 0.01603 0.01884 4.47340 R4 3.92983 0.00497 0.01400 0.00562 0.01962 3.94945 R5 4.28719 -0.00117 0.02443 -0.00662 0.01786 4.30505 R6 4.90629 -0.00477 -0.01780 0.03357 0.01571 4.92200 R7 3.92445 0.00539 0.01569 0.00465 0.02033 3.94479 R8 4.29335 0.00057 0.00163 -0.00067 0.00096 4.29431 A1 1.85769 0.00081 -0.00481 0.00493 0.00000 1.85769 A2 1.92965 0.00228 0.00266 0.00735 0.00998 1.93963 A3 2.18529 -0.00429 0.00099 -0.01972 -0.01882 2.16647 A4 1.59519 -0.00003 0.00592 0.00512 0.01102 1.60621 A5 1.86397 0.00043 -0.00598 0.00365 -0.00243 1.86154 A6 1.93431 0.00190 0.00156 0.00612 0.00767 1.94199 A7 1.54089 0.00376 0.01455 -0.00237 0.01225 1.55314 A8 1.97707 -0.00253 -0.00969 -0.00577 -0.01539 1.96168 A9 1.99370 -0.00305 -0.01045 -0.00704 -0.01743 1.97627 A10 1.89265 -0.00076 -0.00930 0.00176 -0.00743 1.88521 A11 1.91103 -0.00112 -0.01058 0.00096 -0.00952 1.90152 A12 2.07070 0.00374 0.02158 0.01001 0.03159 2.10229 A13 1.63643 -0.00050 -0.02036 0.00703 -0.01313 1.62330 A14 1.51067 -0.00323 -0.00010 -0.00978 -0.01013 1.50053 D1 -1.95576 -0.00233 -0.00348 -0.00966 -0.01309 -1.96885 D2 -0.00221 0.00018 0.00060 0.00048 0.00108 -0.00113 D3 1.95719 0.00223 0.00339 0.00920 0.01252 1.96971 D4 1.88947 0.00105 -0.00294 0.00804 0.00517 1.89463 D5 0.00193 -0.00015 -0.00049 -0.00043 -0.00094 0.00099 D6 -1.89309 -0.00090 0.00333 -0.00741 -0.00413 -1.89722 D7 0.00200 -0.00015 -0.00054 -0.00044 -0.00098 0.00103 D8 1.91084 0.00039 -0.00525 -0.00025 -0.00560 1.90523 D9 -1.92920 -0.00026 0.00560 0.00058 0.00628 -1.92292 D10 -0.00203 0.00016 0.00051 0.00046 0.00099 -0.00104 D11 -1.99176 0.00161 0.00661 0.00721 0.01389 -1.97787 D12 2.00770 -0.00183 -0.00644 -0.00783 -0.01433 1.99337 Item Value Threshold Converged? Maximum Force 0.014799 0.000450 NO RMS Force 0.003577 0.000300 NO Maximum Displacement 0.046603 0.001800 NO RMS Displacement 0.018281 0.001200 NO Predicted change in Energy=-4.656119D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.353029 -0.029135 0.070762 2 13 0 3.037820 -0.016092 -0.084028 3 17 0 -1.312911 -1.881399 -0.062503 4 17 0 1.352711 -0.025276 -1.617071 5 35 0 1.251351 -0.022589 1.811355 6 17 0 -1.333131 1.811851 -0.063753 7 17 0 4.059597 -1.835084 -0.014354 8 35 0 4.177823 1.948574 -0.016838 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.394406 0.000000 3 Cl 2.090458 4.733782 0.000000 4 Cl 2.399655 2.278134 3.601029 0.000000 5 Br 2.367223 2.604610 3.679940 3.429925 0.000000 6 Cl 2.089957 4.737827 3.693305 3.605770 3.682492 7 Cl 4.768645 2.087491 5.372924 3.629234 3.808491 8 Br 4.944455 2.272451 6.694695 3.799749 3.973917 6 7 8 6 Cl 0.000000 7 Cl 6.510307 0.000000 8 Br 5.512850 3.785506 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 2.007364 -0.233921 -0.183085 2 13 0 -1.300654 0.522914 -0.261896 3 17 0 3.358888 1.344260 -0.412735 4 17 0 0.294190 0.093930 -1.831081 5 35 0 0.498102 0.186338 1.591529 6 17 0 2.538297 -2.253676 -0.264457 7 17 0 -1.879155 2.528560 -0.243477 8 35 0 -2.855101 -1.125743 -0.089687 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5576118 0.2668269 0.2362571 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 788.0677753274 Hartrees. Warning! Br atom 5 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= 692 LenP2D= 4108. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.13D-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 0.001133 0.000538 0.000907 Ang= 0.18 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40841669 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 692 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 -0.000896621 -0.000236774 -0.012074248 2 13 -0.005837954 0.000968093 0.002841472 3 17 -0.002013264 -0.000387849 -0.000358627 4 17 -0.000828507 0.000174682 0.005334475 5 35 0.012393755 0.000145729 0.005479336 6 17 -0.001947087 0.000467348 -0.000372169 7 17 -0.000113684 -0.001632569 -0.000394721 8 35 -0.000756639 0.000501340 -0.000455518 ------------------------------------------------------------------- Cartesian Forces: Max 0.012393755 RMS 0.004157870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012044473 RMS 0.002733301 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 -- RFO/linear search Update second derivatives using D2CorX and points 22 23 24 25 26 DE= -6.46D-04 DEPred=-4.66D-04 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 7.83D-02 DXNew= 2.4000D+00 2.3491D-01 Trust test= 1.39D+00 RLast= 7.83D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 ITU= 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04400 0.07123 0.09461 0.10395 0.11107 Eigenvalues --- 0.12968 0.14556 0.17088 0.17173 0.18732 Eigenvalues --- 0.20072 0.20384 0.20469 0.21236 0.21568 Eigenvalues --- 0.30751 9.85409 16.10293 RFO step: Lambda=-2.54836871D-04 EMin= 4.39966582D-02 Quartic linear search produced a step of 0.57990. Iteration 1 RMS(Cart)= 0.01535495 RMS(Int)= 0.00013101 Iteration 2 RMS(Cart)= 0.00014186 RMS(Int)= 0.00004759 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004759 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95039 0.00129 0.01100 0.00118 0.01218 3.96257 R2 4.53469 -0.00506 0.01241 -0.02768 -0.01526 4.51943 R3 4.47340 0.01204 0.01093 0.00274 0.01369 4.48710 R4 3.94945 0.00135 0.01138 0.00139 0.01277 3.96222 R5 4.30505 -0.00275 0.01035 -0.01536 -0.00503 4.30002 R6 4.92200 -0.00543 0.00911 0.01567 0.02477 4.94677 R7 3.94479 0.00135 0.01179 -0.00041 0.01138 3.95616 R8 4.29431 0.00004 0.00056 -0.00102 -0.00047 4.29384 A1 1.85769 0.00103 0.00000 0.00537 0.00523 1.86293 A2 1.93963 0.00154 0.00579 0.00436 0.01007 1.94970 A3 2.16647 -0.00304 -0.01091 -0.01521 -0.02614 2.14033 A4 1.60621 -0.00121 0.00639 0.00273 0.00910 1.61532 A5 1.86154 0.00082 -0.00141 0.00470 0.00318 1.86472 A6 1.94199 0.00134 0.00445 0.00373 0.00813 1.95012 A7 1.55314 0.00214 0.00710 -0.00344 0.00364 1.55678 A8 1.96168 -0.00142 -0.00892 -0.00218 -0.01110 1.95058 A9 1.97627 -0.00172 -0.01011 -0.00294 -0.01305 1.96322 A10 1.88521 -0.00030 -0.00431 0.00257 -0.00171 1.88351 A11 1.90152 -0.00042 -0.00552 0.00238 -0.00312 1.89840 A12 2.10229 0.00189 0.01832 0.00270 0.02099 2.12327 A13 1.62330 0.00099 -0.00762 0.00725 -0.00037 1.62292 A14 1.50053 -0.00192 -0.00588 -0.00654 -0.01237 1.48817 D1 -1.96885 -0.00129 -0.00759 -0.00619 -0.01382 -1.98266 D2 -0.00113 0.00009 0.00063 0.00020 0.00083 -0.00030 D3 1.96971 0.00123 0.00726 0.00585 0.01313 1.98284 D4 1.89463 0.00079 0.00300 0.00752 0.01063 1.90527 D5 0.00099 -0.00008 -0.00054 -0.00018 -0.00073 0.00026 D6 -1.89722 -0.00068 -0.00239 -0.00708 -0.00956 -1.90678 D7 0.00103 -0.00008 -0.00057 -0.00018 -0.00076 0.00027 D8 1.90523 0.00034 -0.00325 0.00086 -0.00244 1.90280 D9 -1.92292 -0.00034 0.00364 -0.00084 0.00284 -1.92008 D10 -0.00104 0.00008 0.00057 0.00019 0.00077 -0.00027 D11 -1.97787 0.00088 0.00806 0.00338 0.01146 -1.96641 D12 1.99337 -0.00101 -0.00831 -0.00389 -0.01221 1.98116 Item Value Threshold Converged? Maximum Force 0.012044 0.000450 NO RMS Force 0.002733 0.000300 NO Maximum Displacement 0.040796 0.001800 NO RMS Displacement 0.015401 0.001200 NO Predicted change in Energy=-2.230347D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.336886 -0.029344 0.073072 2 13 0 3.045620 -0.016135 -0.078528 3 17 0 -1.324361 -1.873509 -0.071662 4 17 0 1.362449 -0.024047 -1.609750 5 35 0 1.257135 -0.022295 1.832943 6 17 0 -1.341245 1.805432 -0.072098 7 17 0 4.053407 -1.850290 -0.023503 8 35 0 4.164114 1.961038 -0.026904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.385927 0.000000 3 Cl 2.096903 4.748328 0.000000 4 Cl 2.391581 2.275471 3.606269 0.000000 5 Br 2.374469 2.617716 3.703867 3.444305 0.000000 6 Cl 2.096715 4.750025 3.678980 3.608508 3.704234 7 Cl 4.753930 2.093511 5.378033 3.618370 3.821923 8 Br 4.922460 2.272203 6.695454 3.780911 3.980348 6 7 8 6 Cl 0.000000 7 Cl 6.516820 0.000000 8 Br 5.507743 3.812938 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 1.990112 -0.231560 -0.183185 2 13 0 -1.308780 0.527592 -0.257385 3 17 0 3.368138 1.329414 -0.430986 4 17 0 0.281492 0.090910 -1.825223 5 35 0 0.494119 0.194035 1.610965 6 17 0 2.542873 -2.252216 -0.270475 7 17 0 -1.867913 2.545054 -0.260026 8 35 0 -2.847701 -1.136097 -0.093780 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5523986 0.2666249 0.2362785 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 787.4325363587 Hartrees. Warning! Br atom 5 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= 4109. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.13D-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 0.001317 -0.000092 0.000176 Ang= 0.15 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40871950 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4109. 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 -0.003437865 -0.000116854 -0.011357952 2 13 -0.005192531 -0.000669482 0.003304333 3 17 -0.000382475 0.001017684 0.000024581 4 17 -0.001215696 0.000069342 0.005267164 5 35 0.011694131 0.000052653 0.003061044 6 17 -0.000335293 -0.000976641 0.000012863 7 17 -0.000753462 0.000609519 -0.000144127 8 35 -0.000376808 0.000013780 -0.000167907 ------------------------------------------------------------------- Cartesian Forces: Max 0.011694131 RMS 0.003861646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010175887 RMS 0.002351635 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 -- RFO/linear search Update second derivatives using D2CorX and points 22 23 24 25 26 27 DE= -3.03D-04 DEPred=-2.23D-04 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 6.52D-02 DXNew= 2.4000D+00 1.9555D-01 Trust test= 1.36D+00 RLast= 6.52D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 0 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04225 0.06138 0.08019 0.10280 0.10831 Eigenvalues --- 0.11115 0.14553 0.17088 0.17158 0.18706 Eigenvalues --- 0.20081 0.20402 0.20530 0.21239 0.21535 Eigenvalues --- 0.33607 9.52313 16.10067 RFO step: Lambda=-1.03668485D-04 EMin= 4.22455688D-02 Quartic linear search produced a step of 0.51874. Iteration 1 RMS(Cart)= 0.01028276 RMS(Int)= 0.00006588 Iteration 2 RMS(Cart)= 0.00006768 RMS(Int)= 0.00003160 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96257 -0.00071 0.00632 -0.00306 0.00326 3.96583 R2 4.51943 -0.00482 -0.00792 -0.01885 -0.02676 4.49267 R3 4.48710 0.01018 0.00710 -0.00304 0.00408 4.49117 R4 3.96222 -0.00070 0.00662 -0.00301 0.00361 3.96583 R5 4.30002 -0.00210 -0.00261 -0.01210 -0.01473 4.28529 R6 4.94677 -0.00634 0.01285 0.00210 0.01494 4.96171 R7 3.95616 -0.00090 0.00590 -0.00448 0.00142 3.95758 R8 4.29384 -0.00018 -0.00024 -0.00070 -0.00094 4.29290 A1 1.86293 0.00093 0.00271 0.00332 0.00595 1.86888 A2 1.94970 0.00080 0.00523 0.00090 0.00606 1.95577 A3 2.14033 -0.00153 -0.01356 -0.00600 -0.01955 2.12078 A4 1.61532 -0.00178 0.00472 0.00005 0.00476 1.62008 A5 1.86472 0.00084 0.00165 0.00316 0.00475 1.86947 A6 1.95012 0.00073 0.00422 0.00083 0.00500 1.95511 A7 1.55678 0.00135 0.00189 -0.00288 -0.00102 1.55576 A8 1.95058 -0.00060 -0.00576 0.00050 -0.00526 1.94532 A9 1.96322 -0.00071 -0.00677 0.00031 -0.00647 1.95676 A10 1.88351 -0.00031 -0.00089 0.00085 -0.00004 1.88347 A11 1.89840 -0.00027 -0.00162 0.00122 -0.00041 1.89799 A12 2.12327 0.00073 0.01089 -0.00052 0.01034 2.13361 A13 1.62292 0.00131 -0.00019 0.00491 0.00472 1.62764 A14 1.48817 -0.00088 -0.00641 -0.00209 -0.00845 1.47971 D1 -1.98266 -0.00037 -0.00717 -0.00160 -0.00881 -1.99148 D2 -0.00030 0.00002 0.00043 -0.00003 0.00041 0.00012 D3 1.98284 0.00033 0.00681 0.00144 0.00829 1.99113 D4 1.90527 0.00036 0.00552 0.00384 0.00943 1.91469 D5 0.00026 -0.00002 -0.00038 0.00002 -0.00036 -0.00010 D6 -1.90678 -0.00029 -0.00496 -0.00361 -0.00863 -1.91541 D7 0.00027 -0.00002 -0.00039 0.00002 -0.00037 -0.00011 D8 1.90280 0.00013 -0.00127 -0.00020 -0.00148 1.90132 D9 -1.92008 -0.00022 0.00147 -0.00010 0.00137 -1.91871 D10 -0.00027 0.00002 0.00040 -0.00002 0.00038 0.00011 D11 -1.96641 0.00023 0.00595 0.00034 0.00630 -1.96011 D12 1.98116 -0.00028 -0.00634 -0.00058 -0.00693 1.97423 Item Value Threshold Converged? Maximum Force 0.010176 0.000450 NO RMS Force 0.002352 0.000300 NO Maximum Displacement 0.023652 0.001800 NO RMS Displacement 0.010302 0.001200 NO Predicted change in Energy=-9.073128D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.324679 -0.029645 0.072195 2 13 0 3.049486 -0.016412 -0.075770 3 17 0 -1.331567 -1.864837 -0.077747 4 17 0 1.367979 -0.023480 -1.597234 5 35 0 1.258793 -0.022612 1.844459 6 17 0 -1.346263 1.797431 -0.077442 7 17 0 4.049240 -1.856071 -0.030241 8 35 0 4.157242 1.966474 -0.034650 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.377434 0.000000 3 Cl 2.098627 4.755029 0.000000 4 Cl 2.377420 2.267679 3.603746 0.000000 5 Br 2.376626 2.625624 3.714651 3.443425 0.000000 6 Cl 2.098626 4.755275 3.662297 3.604524 3.713835 7 Cl 4.741044 2.094260 5.381024 3.605970 3.829186 8 Br 4.907496 2.271707 6.693864 3.765843 3.986040 6 7 8 6 Cl 0.000000 7 Cl 6.516269 0.000000 8 Br 5.506266 3.824073 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 1.977150 -0.229074 -0.185792 2 13 0 -1.313233 0.529669 -0.254697 3 17 0 3.372298 1.317282 -0.443822 4 17 0 0.273649 0.088667 -1.813443 5 35 0 0.493976 0.199333 1.621143 6 17 0 2.547238 -2.246841 -0.274357 7 17 0 -1.862659 2.550507 -0.271189 8 35 0 -2.843971 -1.141367 -0.096167 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5512446 0.2666308 0.2364669 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 788.1079125263 Hartrees. Warning! Br atom 5 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= 4110. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.11D-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 0.000958 -0.000218 0.000001 Ang= 0.11 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=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40883711 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 691 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 -0.005227987 -0.000044366 -0.010338619 2 13 -0.004551401 -0.000949126 0.004374751 3 17 0.000280989 0.001048431 0.000149669 4 17 -0.001616378 0.000016405 0.003446655 5 35 0.011625582 0.000016250 0.002192574 6 17 0.000308662 -0.001035551 0.000139369 7 17 -0.000689317 0.001063461 0.000030170 8 35 -0.000130149 -0.000115503 0.000005430 ------------------------------------------------------------------- Cartesian Forces: Max 0.011625582 RMS 0.003727457 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009614372 RMS 0.002199583 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 -- RFO/linear search Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 DE= -1.18D-04 DEPred=-9.07D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 4.90D-02 DXNew= 2.4000D+00 1.4690D-01 Trust test= 1.30D+00 RLast= 4.90D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 0 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04396 0.05657 0.07656 0.09659 0.10568 Eigenvalues --- 0.11109 0.14550 0.17088 0.17155 0.18690 Eigenvalues --- 0.20072 0.20411 0.20569 0.21371 0.21524 Eigenvalues --- 0.31982 8.91975 16.10822 RFO step: Lambda=-3.66428621D-05 EMin= 4.39598673D-02 Quartic linear search produced a step of 0.38883. Iteration 1 RMS(Cart)= 0.00416282 RMS(Int)= 0.00001223 Iteration 2 RMS(Cart)= 0.00001122 RMS(Int)= 0.00000755 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000755 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96583 -0.00106 0.00127 -0.00267 -0.00140 3.96443 R2 4.49267 -0.00369 -0.01041 -0.00289 -0.01330 4.47938 R3 4.49117 0.00961 0.00158 -0.00320 -0.00161 4.48956 R4 3.96583 -0.00106 0.00140 -0.00270 -0.00129 3.96454 R5 4.28529 -0.00053 -0.00573 -0.00292 -0.00865 4.27664 R6 4.96171 -0.00680 0.00581 -0.00610 -0.00029 4.96142 R7 3.95758 -0.00126 0.00055 -0.00325 -0.00270 3.95488 R8 4.29290 -0.00016 -0.00036 -0.00020 -0.00057 4.29233 A1 1.86888 0.00069 0.00232 0.00119 0.00349 1.87237 A2 1.95577 0.00036 0.00236 -0.00012 0.00222 1.95798 A3 2.12078 -0.00048 -0.00760 -0.00078 -0.00838 2.11240 A4 1.62008 -0.00189 0.00185 -0.00123 0.00062 1.62070 A5 1.86947 0.00066 0.00185 0.00114 0.00298 1.87245 A6 1.95511 0.00036 0.00194 -0.00007 0.00186 1.95697 A7 1.55576 0.00120 -0.00040 -0.00053 -0.00094 1.55482 A8 1.94532 -0.00019 -0.00205 0.00061 -0.00143 1.94389 A9 1.95676 -0.00022 -0.00251 0.00049 -0.00203 1.95473 A10 1.88347 -0.00039 -0.00002 -0.00052 -0.00054 1.88292 A11 1.89799 -0.00030 -0.00016 -0.00007 -0.00024 1.89776 A12 2.13361 0.00017 0.00402 -0.00019 0.00383 2.13744 A13 1.62764 0.00104 0.00183 0.00061 0.00245 1.63009 A14 1.47971 -0.00035 -0.00329 0.00115 -0.00214 1.47757 D1 -1.99148 0.00016 -0.00343 0.00031 -0.00313 -1.99461 D2 0.00012 -0.00001 0.00016 -0.00003 0.00013 0.00025 D3 1.99113 -0.00017 0.00322 -0.00032 0.00291 1.99404 D4 1.91469 -0.00002 0.00367 0.00076 0.00444 1.91914 D5 -0.00010 0.00001 -0.00014 0.00003 -0.00011 -0.00021 D6 -1.91541 0.00005 -0.00335 -0.00066 -0.00403 -1.91944 D7 -0.00011 0.00001 -0.00015 0.00003 -0.00012 -0.00022 D8 1.90132 0.00005 -0.00057 -0.00068 -0.00126 1.90006 D9 -1.91871 -0.00015 0.00053 0.00027 0.00080 -1.91791 D10 0.00011 -0.00001 0.00015 -0.00003 0.00012 0.00022 D11 -1.96011 -0.00017 0.00245 -0.00044 0.00202 -1.95809 D12 1.97423 0.00015 -0.00270 0.00029 -0.00241 1.97182 Item Value Threshold Converged? Maximum Force 0.009614 0.000450 NO RMS Force 0.002200 0.000300 NO Maximum Displacement 0.010926 0.001800 NO RMS Displacement 0.004166 0.001200 NO Predicted change in Energy=-2.852520D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.319296 -0.029876 0.070943 2 13 0 3.050365 -0.016703 -0.075092 3 17 0 -1.334083 -1.859844 -0.079223 4 17 0 1.370414 -0.023330 -1.591452 5 35 0 1.260304 -0.023050 1.845518 6 17 0 -1.347760 1.792566 -0.078498 7 17 0 4.046068 -1.856985 -0.031690 8 35 0 4.154222 1.968071 -0.036935 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.372849 0.000000 3 Cl 2.097886 4.756108 0.000000 4 Cl 2.370384 2.263102 3.601933 0.000000 5 Br 2.375773 2.625471 3.716084 3.438733 0.000000 6 Cl 2.097943 4.755730 3.652436 3.602079 3.714874 7 Cl 4.733420 2.092833 5.380361 3.599205 3.827233 8 Br 4.900591 2.271405 6.691503 3.759227 3.985342 6 7 8 6 Cl 0.000000 7 Cl 6.512664 0.000000 8 Br 5.504937 3.826589 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 1.971555 -0.228139 -0.186970 2 13 0 -1.314184 0.530489 -0.254152 3 17 0 3.373533 1.310691 -0.446941 4 17 0 0.270834 0.087690 -1.807624 5 35 0 0.492737 0.201818 1.622044 6 17 0 2.548864 -2.243215 -0.273858 7 17 0 -1.859075 2.551038 -0.274757 8 35 0 -2.842065 -1.142847 -0.096653 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5518880 0.2668783 0.2367047 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 788.8339187367 Hartrees. Warning! Br atom 5 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= 4111. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.08D-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 0.000466 0.000008 0.000042 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.40887880 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 691 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 -0.005824001 -0.000016289 -0.009923687 2 13 -0.004311741 -0.000621281 0.004925423 3 17 0.000324540 0.000618290 0.000131284 4 17 -0.001870850 0.000001965 0.002252187 5 35 0.011697531 0.000014737 0.002380125 6 17 0.000339190 -0.000616435 0.000123011 7 17 -0.000360013 0.000720118 0.000069324 8 35 0.000005343 -0.000101105 0.000042333 ------------------------------------------------------------------- Cartesian Forces: Max 0.011697531 RMS 0.003699018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009787934 RMS 0.002163456 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 -- RFO/linear search Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 DE= -4.17D-05 DEPred=-2.85D-05 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 2.16D-02 DXNew= 2.4000D+00 6.4662D-02 Trust test= 1.46D+00 RLast= 2.16D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 0 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04506 0.05867 0.07712 0.09719 0.10527 Eigenvalues --- 0.11108 0.14549 0.17088 0.17151 0.18684 Eigenvalues --- 0.20026 0.20409 0.20579 0.21495 0.21630 Eigenvalues --- 0.24816 6.93449 16.10650 RFO step: Lambda=-3.13158386D-05 EMin= 4.50585813D-02 Quartic linear search produced a step of 0.85374. Iteration 1 RMS(Cart)= 0.00393916 RMS(Int)= 0.00000880 Iteration 2 RMS(Cart)= 0.00000909 RMS(Int)= 0.00000240 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000240 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96443 -0.00070 -0.00120 -0.00156 -0.00275 3.96168 R2 4.47938 -0.00303 -0.01135 0.00291 -0.00844 4.47094 R3 4.48956 0.00979 -0.00138 -0.00090 -0.00227 4.48729 R4 3.96454 -0.00071 -0.00110 -0.00158 -0.00268 3.96186 R5 4.27664 0.00042 -0.00738 0.00110 -0.00628 4.27036 R6 4.96142 -0.00673 -0.00025 -0.00625 -0.00650 4.95492 R7 3.95488 -0.00081 -0.00230 -0.00154 -0.00384 3.95104 R8 4.29233 -0.00008 -0.00049 0.00000 -0.00048 4.29185 A1 1.87237 0.00051 0.00298 0.00077 0.00375 1.87612 A2 1.95798 0.00020 0.00189 0.00020 0.00209 1.96007 A3 2.11240 -0.00003 -0.00715 -0.00058 -0.00774 2.10466 A4 1.62070 -0.00181 0.00053 -0.00129 -0.00076 1.61995 A5 1.87245 0.00051 0.00254 0.00065 0.00318 1.87563 A6 1.95697 0.00022 0.00159 0.00019 0.00178 1.95875 A7 1.55482 0.00126 -0.00080 0.00045 -0.00035 1.55447 A8 1.94389 -0.00008 -0.00122 0.00007 -0.00116 1.94273 A9 1.95473 -0.00010 -0.00173 -0.00025 -0.00198 1.95274 A10 1.88292 -0.00037 -0.00046 -0.00067 -0.00114 1.88179 A11 1.89776 -0.00029 -0.00020 -0.00025 -0.00045 1.89731 A12 2.13744 -0.00007 0.00327 0.00054 0.00381 2.14125 A13 1.63009 0.00081 0.00209 -0.00078 0.00132 1.63140 A14 1.47757 -0.00026 -0.00183 0.00162 -0.00021 1.47736 D1 -1.99461 0.00033 -0.00267 0.00013 -0.00255 -1.99716 D2 0.00025 -0.00001 0.00011 0.00002 0.00013 0.00038 D3 1.99404 -0.00033 0.00249 -0.00012 0.00237 1.99641 D4 1.91914 -0.00021 0.00379 0.00029 0.00408 1.92322 D5 -0.00021 0.00001 -0.00010 -0.00002 -0.00012 -0.00033 D6 -1.91944 0.00022 -0.00344 -0.00019 -0.00363 -1.92307 D7 -0.00022 0.00001 -0.00010 -0.00002 -0.00012 -0.00034 D8 1.90006 0.00012 -0.00107 -0.00055 -0.00162 1.89844 D9 -1.91791 -0.00020 0.00068 0.00009 0.00077 -1.91714 D10 0.00022 -0.00001 0.00010 0.00002 0.00012 0.00034 D11 -1.95809 -0.00031 0.00172 -0.00013 0.00159 -1.95650 D12 1.97182 0.00030 -0.00206 -0.00011 -0.00217 1.96965 Item Value Threshold Converged? Maximum Force 0.009788 0.000450 NO RMS Force 0.002163 0.000300 NO Maximum Displacement 0.009974 0.001800 NO RMS Displacement 0.003940 0.001200 NO Predicted change in Energy=-2.719771D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.314945 -0.030162 0.069532 2 13 0 3.051206 -0.017060 -0.074368 3 17 0 -1.336873 -1.854566 -0.079555 4 17 0 1.373274 -0.023117 -1.588009 5 35 0 1.263387 -0.023669 1.843627 6 17 0 -1.349492 1.787331 -0.078275 7 17 0 4.042414 -1.857471 -0.031418 8 35 0 4.151261 1.969564 -0.037964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.369250 0.000000 3 Cl 2.096429 4.757277 0.000000 4 Cl 2.365920 2.259778 3.602019 0.000000 5 Br 2.374571 2.622031 3.716472 3.433395 0.000000 6 Cl 2.096525 4.756257 3.641919 3.601454 3.714911 7 Cl 4.726079 2.090801 5.379503 3.593346 3.821206 8 Br 4.894636 2.271150 6.689194 3.753748 3.981605 6 7 8 6 Cl 0.000000 7 Cl 6.508412 0.000000 8 Br 5.503918 3.828588 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 1.967243 -0.227442 -0.187423 2 13 0 -1.314798 0.531263 -0.253901 3 17 0 3.375343 1.303762 -0.447577 4 17 0 0.268369 0.086487 -1.803854 5 35 0 0.489519 0.204769 1.620369 6 17 0 2.551183 -2.239274 -0.270862 7 17 0 -1.854807 2.550990 -0.277261 8 35 0 -2.839899 -1.144286 -0.096665 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5529694 0.2672011 0.2369593 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 789.5365930886 Hartrees. Warning! Br atom 5 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= 6.05D-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 0.000555 0.000166 0.000032 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.40891966 A.U. after 8 cycles NFock= 8 Conv=0.30D-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 -0.006074067 0.000010833 -0.009715340 2 13 -0.004234790 -0.000117748 0.005245244 3 17 0.000264028 0.000010318 0.000084786 4 17 -0.002161612 -0.000012822 0.001351870 5 35 0.011696109 0.000020394 0.002823887 6 17 0.000262084 -0.000016894 0.000079772 7 17 0.000091276 0.000176940 0.000076620 8 35 0.000156971 -0.000071020 0.000053161 ------------------------------------------------------------------- Cartesian Forces: Max 0.011696109 RMS 0.003698234 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010067894 RMS 0.002158291 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 -- RFO/linear search Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 DE= -4.09D-05 DEPred=-2.72D-05 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 1.89D-02 DXNew= 2.4000D+00 5.6573D-02 Trust test= 1.50D+00 RLast= 1.89D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 0 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04218 0.06060 0.06707 0.10433 0.10855 Eigenvalues --- 0.11106 0.14548 0.17088 0.17097 0.17762 Eigenvalues --- 0.18706 0.20223 0.20469 0.20585 0.21513 Eigenvalues --- 0.22533 4.84121 16.09139 RFO step: Lambda=-4.35716831D-05 EMin= 4.21827936D-02 Quartic linear search produced a step of 1.02143. Iteration 1 RMS(Cart)= 0.00492027 RMS(Int)= 0.00000965 Iteration 2 RMS(Cart)= 0.00001071 RMS(Int)= 0.00000095 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000095 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96168 -0.00014 -0.00281 -0.00102 -0.00384 3.95784 R2 4.47094 -0.00263 -0.00862 0.00553 -0.00308 4.46786 R3 4.48729 0.01007 -0.00232 -0.00075 -0.00307 4.48422 R4 3.96186 -0.00015 -0.00274 -0.00103 -0.00377 3.95809 R5 4.27036 0.00117 -0.00641 0.00250 -0.00391 4.26645 R6 4.95492 -0.00646 -0.00664 -0.00909 -0.01573 4.93919 R7 3.95104 -0.00011 -0.00392 -0.00074 -0.00466 3.94639 R8 4.29185 0.00002 -0.00049 0.00017 -0.00032 4.29153 A1 1.87612 0.00030 0.00383 0.00047 0.00429 1.88041 A2 1.96007 0.00006 0.00213 -0.00019 0.00194 1.96201 A3 2.10466 0.00041 -0.00790 0.00054 -0.00737 2.09729 A4 1.61995 -0.00167 -0.00077 -0.00137 -0.00214 1.61780 A5 1.87563 0.00032 0.00325 0.00034 0.00359 1.87922 A6 1.95875 0.00009 0.00181 -0.00017 0.00164 1.96039 A7 1.55447 0.00133 -0.00036 0.00137 0.00101 1.55548 A8 1.94273 -0.00001 -0.00118 -0.00008 -0.00126 1.94147 A9 1.95274 -0.00002 -0.00203 -0.00045 -0.00247 1.95027 A10 1.88179 -0.00028 -0.00116 -0.00099 -0.00215 1.87964 A11 1.89731 -0.00024 -0.00046 -0.00052 -0.00098 1.89632 A12 2.14125 -0.00032 0.00389 0.00075 0.00464 2.14588 A13 1.63140 0.00063 0.00134 -0.00198 -0.00064 1.63076 A14 1.47736 -0.00029 -0.00021 0.00199 0.00177 1.47913 D1 -1.99716 0.00048 -0.00260 0.00065 -0.00195 -1.99911 D2 0.00038 -0.00001 0.00014 0.00003 0.00017 0.00055 D3 1.99641 -0.00047 0.00242 -0.00059 0.00184 1.99825 D4 1.92322 -0.00041 0.00417 -0.00018 0.00399 1.92721 D5 -0.00033 0.00001 -0.00012 -0.00003 -0.00015 -0.00047 D6 -1.92307 0.00040 -0.00371 0.00026 -0.00345 -1.92652 D7 -0.00034 0.00001 -0.00012 -0.00003 -0.00015 -0.00050 D8 1.89844 0.00025 -0.00166 -0.00055 -0.00221 1.89623 D9 -1.91714 -0.00029 0.00079 0.00002 0.00080 -1.91633 D10 0.00034 -0.00001 0.00012 0.00003 0.00015 0.00050 D11 -1.95650 -0.00042 0.00163 -0.00024 0.00138 -1.95512 D12 1.96965 0.00042 -0.00222 -0.00002 -0.00224 1.96741 Item Value Threshold Converged? Maximum Force 0.010068 0.000450 NO RMS Force 0.002158 0.000300 NO Maximum Displacement 0.010661 0.001800 NO RMS Displacement 0.004920 0.001200 NO Predicted change in Energy=-3.643301D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.310959 -0.030512 0.067707 2 13 0 3.051607 -0.017492 -0.073343 3 17 0 -1.339709 -1.848979 -0.078439 4 17 0 1.377088 -0.022753 -1.587677 5 35 0 1.269028 -0.024516 1.838153 6 17 0 -1.351141 1.781752 -0.076413 7 17 0 4.037181 -1.858096 -0.028950 8 35 0 4.147138 1.971445 -0.037469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.365548 0.000000 3 Cl 2.094399 4.757943 0.000000 4 Cl 2.364288 2.257709 3.604703 0.000000 5 Br 2.372947 2.613705 3.715845 3.427535 0.000000 6 Cl 2.094529 4.756204 3.630750 3.603247 3.713954 7 Cl 4.717598 2.088337 5.377125 3.588066 3.809299 8 Br 4.888101 2.270980 6.686016 3.748753 3.973077 6 7 8 6 Cl 0.000000 7 Cl 6.502674 0.000000 8 Br 5.501689 3.831130 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 1.963519 -0.227186 -0.187093 2 13 0 -1.314554 0.532218 -0.253868 3 17 0 3.377810 1.295882 -0.445063 4 17 0 0.265915 0.084904 -1.802828 5 35 0 0.483177 0.208520 1.615579 6 17 0 2.553455 -2.235430 -0.264452 7 17 0 -1.848110 2.551093 -0.278679 8 35 0 -2.836627 -1.145808 -0.096155 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5544375 0.2677425 0.2373131 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 790.2460036491 Hartrees. Warning! Br atom 5 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= 692 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.02D-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 0.000706 0.000394 0.000090 Ang= 0.09 deg. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.40897462 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 692 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 -0.006031441 0.000042564 -0.009786571 2 13 -0.004247016 0.000529910 0.005273171 3 17 0.000131754 -0.000737695 0.000010979 4 17 -0.002551380 -0.000032753 0.000809496 5 35 0.011560887 0.000033628 0.003603351 6 17 0.000110397 0.000722165 0.000011475 7 17 0.000674374 -0.000519427 0.000044185 8 35 0.000352425 -0.000038393 0.000033914 ------------------------------------------------------------------- Cartesian Forces: Max 0.011560887 RMS 0.003730703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010480926 RMS 0.002192118 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 -- RFO/linear search Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 DE= -5.50D-05 DEPred=-3.64D-05 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 2.27D-02 DXNew= 2.4000D+00 6.8153D-02 Trust test= 1.51D+00 RLast= 2.27D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 0 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03875 0.05924 0.06150 0.10408 0.10883 Eigenvalues --- 0.11105 0.14545 0.15278 0.17088 0.17181 Eigenvalues --- 0.18693 0.20204 0.20465 0.20580 0.21513 Eigenvalues --- 0.22862 3.50964 16.07186 RFO step: Lambda=-5.64468781D-05 EMin= 3.87474568D-02 Quartic linear search produced a step of 1.03926. Iteration 1 RMS(Cart)= 0.00604401 RMS(Int)= 0.00001167 Iteration 2 RMS(Cart)= 0.00001488 RMS(Int)= 0.00000260 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000260 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95784 0.00058 -0.00399 -0.00032 -0.00431 3.95353 R2 4.46786 -0.00255 -0.00320 0.00648 0.00327 4.47113 R3 4.48422 0.01048 -0.00319 0.00189 -0.00130 4.48292 R4 3.95809 0.00057 -0.00392 -0.00034 -0.00426 3.95383 R5 4.26645 0.00174 -0.00406 0.00379 -0.00028 4.26617 R6 4.93919 -0.00588 -0.01635 -0.00702 -0.02337 4.91582 R7 3.94639 0.00077 -0.00484 0.00029 -0.00455 3.94184 R8 4.29153 0.00014 -0.00033 0.00033 0.00000 4.29153 A1 1.88041 0.00004 0.00446 0.00008 0.00454 1.88495 A2 1.96201 -0.00008 0.00201 -0.00057 0.00145 1.96346 A3 2.09729 0.00087 -0.00766 0.00161 -0.00606 2.09124 A4 1.61780 -0.00149 -0.00223 -0.00127 -0.00349 1.61431 A5 1.87922 0.00009 0.00373 -0.00001 0.00371 1.88294 A6 1.96039 -0.00003 0.00171 -0.00050 0.00121 1.96160 A7 1.55548 0.00137 0.00105 0.00153 0.00258 1.55806 A8 1.94147 0.00004 -0.00131 -0.00011 -0.00142 1.94005 A9 1.95027 0.00005 -0.00257 -0.00046 -0.00303 1.94724 A10 1.87964 -0.00010 -0.00224 -0.00076 -0.00299 1.87665 A11 1.89632 -0.00011 -0.00102 -0.00032 -0.00134 1.89498 A12 2.14588 -0.00065 0.00482 0.00040 0.00522 2.15110 A13 1.63076 0.00054 -0.00067 -0.00189 -0.00256 1.62820 A14 1.47913 -0.00043 0.00184 0.00163 0.00347 1.48261 D1 -1.99911 0.00061 -0.00203 0.00109 -0.00094 -2.00005 D2 0.00055 -0.00001 0.00017 0.00003 0.00020 0.00075 D3 1.99825 -0.00058 0.00191 -0.00098 0.00092 1.99916 D4 1.92721 -0.00063 0.00415 -0.00063 0.00352 1.93073 D5 -0.00047 0.00001 -0.00015 -0.00002 -0.00017 -0.00065 D6 -1.92652 0.00059 -0.00359 0.00067 -0.00291 -1.92943 D7 -0.00050 0.00001 -0.00016 -0.00002 -0.00018 -0.00068 D8 1.89623 0.00047 -0.00230 -0.00024 -0.00253 1.89370 D9 -1.91633 -0.00045 0.00084 -0.00026 0.00058 -1.91575 D10 0.00050 -0.00001 0.00016 0.00002 0.00018 0.00068 D11 -1.95512 -0.00051 0.00144 -0.00029 0.00115 -1.95397 D12 1.96741 0.00052 -0.00232 0.00004 -0.00228 1.96513 Item Value Threshold Converged? Maximum Force 0.010481 0.000450 NO RMS Force 0.002192 0.000300 NO Maximum Displacement 0.015263 0.001800 NO RMS Displacement 0.006043 0.001200 NO Predicted change in Energy=-4.920626D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.308120 -0.030892 0.065346 2 13 0 3.051729 -0.017930 -0.071826 3 17 0 -1.342586 -1.843857 -0.076055 4 17 0 1.381608 -0.022168 -1.590793 5 35 0 1.277105 -0.025553 1.830179 6 17 0 -1.352820 1.776608 -0.073082 7 17 0 4.031023 -1.859086 -0.024512 8 35 0 4.142293 1.973728 -0.035687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.362673 0.000000 3 Cl 2.092118 4.758575 0.000000 4 Cl 2.366021 2.257562 3.610293 0.000000 5 Br 2.372257 2.601341 3.715204 3.422570 0.000000 6 Cl 2.092275 4.756093 3.620481 3.607788 3.713044 7 Cl 4.709409 2.085932 5.373878 3.584259 3.792860 8 Br 4.882099 2.270977 6.682775 3.744775 3.960793 6 7 8 6 Cl 0.000000 7 Cl 6.496646 0.000000 8 Br 5.498775 3.834445 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 1.961177 -0.227516 -0.186300 2 13 0 -1.313613 0.533243 -0.253909 3 17 0 3.381052 1.287930 -0.439944 4 17 0 0.263638 0.082700 -1.804998 5 35 0 0.473991 0.213143 1.608611 6 17 0 2.555733 -2.232365 -0.254865 7 17 0 -1.839671 2.551591 -0.279355 8 35 0 -2.832595 -1.147486 -0.095226 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5559420 0.2683980 0.2376930 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 790.7919977523 Hartrees. Warning! Br atom 5 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= 692 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.98D-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 0.000874 0.000607 0.000131 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.40904851 A.U. after 8 cycles NFock= 8 Conv=0.49D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 692 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 -0.005566942 0.000077551 -0.010036941 2 13 -0.004348637 0.001206783 0.004951580 3 17 -0.000032964 -0.001504102 -0.000076754 4 17 -0.003002018 -0.000060406 0.000792596 5 35 0.011156693 0.000054250 0.004476215 6 17 -0.000074527 0.001480202 -0.000068333 7 17 0.001298800 -0.001229704 -0.000026921 8 35 0.000569595 -0.000024573 -0.000011443 ------------------------------------------------------------------- Cartesian Forces: Max 0.011156693 RMS 0.003757065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010778119 RMS 0.002243804 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 -- RFO/linear search Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 32 DE= -7.39D-05 DEPred=-4.92D-05 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 2.85D-02 DXNew= 2.4000D+00 8.5545D-02 Trust test= 1.50D+00 RLast= 2.85D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 0 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03715 0.05646 0.06085 0.10350 0.10646 Eigenvalues --- 0.11102 0.14252 0.14568 0.17088 0.17184 Eigenvalues --- 0.18692 0.20202 0.20565 0.20623 0.21515 Eigenvalues --- 0.23034 2.73655 16.05206 RFO step: Lambda=-6.97967324D-05 EMin= 3.71528743D-02 Quartic linear search produced a step of 1.06378. Iteration 1 RMS(Cart)= 0.00677934 RMS(Int)= 0.00001538 Iteration 2 RMS(Cart)= 0.00001899 RMS(Int)= 0.00000537 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000537 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95353 0.00133 -0.00458 0.00030 -0.00428 3.94925 R2 4.47113 -0.00286 0.00348 0.00351 0.00699 4.47812 R3 4.48292 0.01078 -0.00139 0.00370 0.00231 4.48523 R4 3.95383 0.00132 -0.00453 0.00028 -0.00425 3.94958 R5 4.26617 0.00199 -0.00030 0.00252 0.00223 4.26840 R6 4.91582 -0.00503 -0.02486 -0.00458 -0.02943 4.88639 R7 3.94184 0.00169 -0.00484 0.00097 -0.00386 3.93798 R8 4.29153 0.00025 0.00000 0.00039 0.00038 4.29191 A1 1.88495 -0.00023 0.00483 0.00003 0.00486 1.88981 A2 1.96346 -0.00019 0.00154 -0.00090 0.00064 1.96410 A3 2.09124 0.00130 -0.00645 0.00200 -0.00446 2.08678 A4 1.61431 -0.00127 -0.00372 -0.00103 -0.00473 1.60958 A5 1.88294 -0.00015 0.00395 0.00001 0.00396 1.88689 A6 1.96160 -0.00014 0.00129 -0.00079 0.00050 1.96211 A7 1.55806 0.00133 0.00274 0.00118 0.00392 1.56198 A8 1.94005 0.00008 -0.00151 0.00006 -0.00144 1.93861 A9 1.94724 0.00011 -0.00322 -0.00019 -0.00341 1.94383 A10 1.87665 0.00019 -0.00318 0.00007 -0.00311 1.87354 A11 1.89498 0.00009 -0.00142 0.00039 -0.00102 1.89396 A12 2.15110 -0.00105 0.00555 -0.00084 0.00471 2.15581 A13 1.62820 0.00059 -0.00272 -0.00090 -0.00363 1.62457 A14 1.48261 -0.00065 0.00370 0.00075 0.00444 1.48705 D1 -2.00005 0.00071 -0.00100 0.00135 0.00037 -1.99968 D2 0.00075 -0.00001 0.00021 0.00001 0.00021 0.00096 D3 1.99916 -0.00066 0.00097 -0.00122 -0.00026 1.99890 D4 1.93073 -0.00086 0.00374 -0.00062 0.00312 1.93384 D5 -0.00065 0.00001 -0.00019 -0.00001 -0.00019 -0.00084 D6 -1.92943 0.00078 -0.00310 0.00061 -0.00249 -1.93192 D7 -0.00068 0.00001 -0.00019 -0.00001 -0.00020 -0.00088 D8 1.89370 0.00076 -0.00269 0.00056 -0.00214 1.89156 D9 -1.91575 -0.00066 0.00062 -0.00090 -0.00027 -1.91602 D10 0.00068 -0.00001 0.00019 0.00001 0.00020 0.00088 D11 -1.95397 -0.00056 0.00122 -0.00046 0.00077 -1.95320 D12 1.96513 0.00059 -0.00243 0.00028 -0.00215 1.96298 Item Value Threshold Converged? Maximum Force 0.010778 0.000450 NO RMS Force 0.002244 0.000300 NO Maximum Displacement 0.018698 0.001800 NO RMS Displacement 0.006777 0.001200 NO Predicted change in Energy=-6.472908D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.306641 -0.031269 0.062013 2 13 0 3.051249 -0.018312 -0.069477 3 17 0 -1.345492 -1.839604 -0.072862 4 17 0 1.386427 -0.021325 -1.595997 5 35 0 1.287000 -0.026750 1.820904 6 17 0 -1.354654 1.772278 -0.068746 7 17 0 4.024832 -1.860095 -0.018907 8 35 0 4.137512 1.975927 -0.033357 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.360489 0.000000 3 Cl 2.089851 4.759038 0.000000 4 Cl 2.369721 2.258740 3.617936 0.000000 5 Br 2.373481 2.585766 3.715212 3.418351 0.000000 6 Cl 2.090027 4.755859 3.611896 3.614282 3.712898 7 Cl 4.702427 2.083887 5.370634 3.581825 3.773829 8 Br 4.877338 2.271180 6.680057 3.741567 3.946443 6 7 8 6 Cl 0.000000 7 Cl 6.491186 0.000000 8 Br 5.496054 3.837704 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 1.960426 -0.228328 -0.185829 2 13 0 -1.311764 0.533951 -0.253564 3 17 0 3.384883 1.280683 -0.433380 4 17 0 0.261694 0.079636 -1.809112 5 35 0 0.462854 0.218637 1.600484 6 17 0 2.558321 -2.230198 -0.242839 7 17 0 -1.830861 2.551976 -0.279990 8 35 0 -2.828318 -1.149173 -0.094125 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5573960 0.2690703 0.2380469 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 791.1669381889 Hartrees. Warning! Br atom 5 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= 692 LenP2D= 4117. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.93D-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= 0.999999 0.001052 0.000758 0.000124 Ang= 0.15 deg. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.40914548 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 692 LenP2D= 4117. 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 -0.004727633 0.000113330 -0.010255909 2 13 -0.004377878 0.001835752 0.004378718 3 17 -0.000197579 -0.002206277 -0.000171080 4 17 -0.003508736 -0.000096461 0.001109354 5 35 0.010404376 0.000082498 0.005289718 6 17 -0.000258007 0.002175267 -0.000152334 7 17 0.001887666 -0.001879446 -0.000126815 8 35 0.000777792 -0.000024664 -0.000071654 ------------------------------------------------------------------- Cartesian Forces: Max 0.010404376 RMS 0.003744585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010801341 RMS 0.002291804 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 -- RFO/linear search Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 32 33 DE= -9.70D-05 DEPred=-6.47D-05 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 3.44D-02 DXNew= 2.4000D+00 1.0306D-01 Trust test= 1.50D+00 RLast= 3.44D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 0 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03557 0.05632 0.06050 0.10032 0.10646 Eigenvalues --- 0.11098 0.13491 0.14561 0.17088 0.17187 Eigenvalues --- 0.18691 0.20201 0.20548 0.20905 0.21517 Eigenvalues --- 0.23103 1.99915 16.02577 RFO step: Lambda=-9.79805358D-05 EMin= 3.55655213D-02 Quartic linear search produced a step of 1.10216. Iteration 1 RMS(Cart)= 0.00745532 RMS(Int)= 0.00002230 Iteration 2 RMS(Cart)= 0.00002319 RMS(Int)= 0.00001028 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001028 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94925 0.00202 -0.00472 0.00037 -0.00435 3.94489 R2 4.47812 -0.00344 0.00771 0.00171 0.00942 4.48754 R3 4.48523 0.01080 0.00255 0.00596 0.00851 4.49374 R4 3.94958 0.00201 -0.00468 0.00033 -0.00435 3.94523 R5 4.26840 0.00204 0.00245 0.00197 0.00442 4.27282 R6 4.88639 -0.00398 -0.03244 -0.00351 -0.03596 4.85043 R7 3.93798 0.00254 -0.00426 0.00113 -0.00313 3.93485 R8 4.29191 0.00035 0.00042 0.00042 0.00084 4.29275 A1 1.88981 -0.00051 0.00536 0.00002 0.00536 1.89517 A2 1.96410 -0.00029 0.00071 -0.00129 -0.00058 1.96352 A3 2.08678 0.00167 -0.00491 0.00267 -0.00226 2.08452 A4 1.60958 -0.00099 -0.00522 -0.00115 -0.00635 1.60323 A5 1.88689 -0.00040 0.00436 0.00004 0.00439 1.89128 A6 1.96211 -0.00022 0.00056 -0.00112 -0.00056 1.96155 A7 1.56198 0.00120 0.00432 0.00102 0.00534 1.56732 A8 1.93861 0.00009 -0.00159 0.00018 -0.00140 1.93721 A9 1.94383 0.00017 -0.00376 0.00002 -0.00374 1.94009 A10 1.87354 0.00054 -0.00342 0.00066 -0.00276 1.87078 A11 1.89396 0.00034 -0.00113 0.00091 -0.00021 1.89375 A12 2.15581 -0.00144 0.00519 -0.00179 0.00339 2.15921 A13 1.62457 0.00070 -0.00400 -0.00014 -0.00414 1.62044 A14 1.48705 -0.00090 0.00490 0.00026 0.00515 1.49220 D1 -1.99968 0.00077 0.00041 0.00181 0.00225 -1.99743 D2 0.00096 -0.00001 0.00024 -0.00001 0.00022 0.00118 D3 1.99890 -0.00070 -0.00029 -0.00164 -0.00195 1.99695 D4 1.93384 -0.00106 0.00343 -0.00076 0.00267 1.93652 D5 -0.00084 0.00001 -0.00021 0.00001 -0.00020 -0.00104 D6 -1.93192 0.00095 -0.00274 0.00071 -0.00203 -1.93396 D7 -0.00088 0.00001 -0.00022 0.00001 -0.00022 -0.00109 D8 1.89156 0.00108 -0.00236 0.00115 -0.00121 1.89035 D9 -1.91602 -0.00087 -0.00030 -0.00140 -0.00169 -1.91771 D10 0.00088 -0.00001 0.00022 -0.00001 0.00022 0.00110 D11 -1.95320 -0.00057 0.00085 -0.00062 0.00024 -1.95295 D12 1.96298 0.00064 -0.00237 0.00050 -0.00186 1.96112 Item Value Threshold Converged? Maximum Force 0.010801 0.000450 NO RMS Force 0.002292 0.000300 NO Maximum Displacement 0.022428 0.001800 NO RMS Displacement 0.007451 0.001200 NO Predicted change in Energy=-9.038339D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.307099 -0.031636 0.057083 2 13 0 3.049871 -0.018614 -0.065870 3 17 0 -1.348422 -1.836516 -0.069023 4 17 0 1.391286 -0.020172 -1.602608 5 35 0 1.298869 -0.028129 1.810841 6 17 0 -1.356733 1.769007 -0.063547 7 17 0 4.019091 -1.860745 -0.012456 8 35 0 4.133370 1.977653 -0.030851 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.359246 0.000000 3 Cl 2.087546 4.759176 0.000000 4 Cl 2.374704 2.261078 3.627256 0.000000 5 Br 2.377985 2.566738 3.716490 3.414710 0.000000 6 Cl 2.087726 4.755392 3.605537 3.622358 3.714196 7 Cl 4.697488 2.082231 5.367865 3.580734 3.752666 8 Br 4.874704 2.271625 6.678277 3.739085 3.930572 6 7 8 6 Cl 0.000000 7 Cl 6.486694 0.000000 8 Br 5.494164 3.840143 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 1.961915 -0.229701 -0.186320 2 13 0 -1.308691 0.534036 -0.252481 3 17 0 3.389311 1.274639 -0.425804 4 17 0 0.260405 0.075310 -1.814525 5 35 0 0.449735 0.225284 1.591632 6 17 0 2.561538 -2.229024 -0.228235 7 17 0 -1.822427 2.551692 -0.281229 8 35 0 -2.824078 -1.150737 -0.093035 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5587945 0.2697004 0.2383432 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 791.3678932747 Hartrees. Warning! Br atom 5 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= 692 LenP2D= 4119. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.90D-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 0.001295 0.000921 0.000083 Ang= 0.18 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40928079 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 692 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 -0.003373815 0.000147610 -0.010249318 2 13 -0.004238941 0.002413620 0.003576502 3 17 -0.000374304 -0.002838058 -0.000272500 4 17 -0.004083231 -0.000141779 0.001662605 5 35 0.009137615 0.000120832 0.005925769 6 17 -0.000452365 0.002802935 -0.000240683 7 17 0.002424944 -0.002475545 -0.000257286 8 35 0.000960097 -0.000029614 -0.000145088 ------------------------------------------------------------------- Cartesian Forces: Max 0.010249318 RMS 0.003654492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010354245 RMS 0.002312917 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 -- RFO/linear search Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 32 33 34 DE= -1.35D-04 DEPred=-9.04D-05 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 4.18D-02 DXNew= 2.4000D+00 1.2555D-01 Trust test= 1.50D+00 RLast= 4.18D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 0 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03408 0.05632 0.06084 0.09811 0.10656 Eigenvalues --- 0.11090 0.12453 0.14562 0.17088 0.17186 Eigenvalues --- 0.18690 0.20213 0.20520 0.21268 0.21525 Eigenvalues --- 0.23136 1.20722 15.99889 RFO step: Lambda=-1.63923337D-04 EMin= 3.40764632D-02 Quartic linear search produced a step of 1.11729. Iteration 1 RMS(Cart)= 0.00789671 RMS(Int)= 0.00003425 Iteration 2 RMS(Cart)= 0.00002697 RMS(Int)= 0.00002116 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94489 0.00266 -0.00487 0.00049 -0.00438 3.94051 R2 4.48754 -0.00421 0.01052 -0.00142 0.00911 4.49665 R3 4.49374 0.01035 0.00951 0.01126 0.02077 4.51451 R4 3.94523 0.00266 -0.00486 0.00045 -0.00441 3.94082 R5 4.27282 0.00194 0.00494 0.00131 0.00625 4.27906 R6 4.85043 -0.00269 -0.04017 -0.00129 -0.04148 4.80895 R7 3.93485 0.00331 -0.00350 0.00147 -0.00202 3.93282 R8 4.29275 0.00043 0.00094 0.00049 0.00142 4.29417 A1 1.89517 -0.00080 0.00599 0.00054 0.00649 1.90166 A2 1.96352 -0.00035 -0.00064 -0.00152 -0.00216 1.96136 A3 2.08452 0.00196 -0.00253 0.00262 0.00004 2.08456 A4 1.60323 -0.00063 -0.00710 -0.00174 -0.00880 1.59442 A5 1.89128 -0.00067 0.00490 0.00055 0.00542 1.89671 A6 1.96155 -0.00029 -0.00063 -0.00132 -0.00194 1.95961 A7 1.56732 0.00099 0.00596 0.00054 0.00648 1.57380 A8 1.93721 0.00005 -0.00156 0.00028 -0.00128 1.93593 A9 1.94009 0.00020 -0.00417 0.00006 -0.00412 1.93597 A10 1.87078 0.00094 -0.00308 0.00185 -0.00123 1.86955 A11 1.89375 0.00060 -0.00023 0.00208 0.00187 1.89562 A12 2.15921 -0.00179 0.00379 -0.00330 0.00048 2.15969 A13 1.62044 0.00083 -0.00462 0.00165 -0.00295 1.61748 A14 1.49220 -0.00118 0.00575 -0.00045 0.00528 1.49748 D1 -1.99743 0.00076 0.00251 0.00220 0.00476 -1.99267 D2 0.00118 -0.00001 0.00025 0.00000 0.00025 0.00143 D3 1.99695 -0.00068 -0.00218 -0.00196 -0.00419 1.99276 D4 1.93652 -0.00123 0.00299 -0.00050 0.00250 1.93902 D5 -0.00104 0.00001 -0.00023 0.00000 -0.00023 -0.00127 D6 -1.93396 0.00108 -0.00227 0.00043 -0.00186 -1.93581 D7 -0.00109 0.00000 -0.00024 -0.00001 -0.00025 -0.00134 D8 1.89035 0.00142 -0.00135 0.00224 0.00088 1.89123 D9 -1.91771 -0.00108 -0.00189 -0.00248 -0.00434 -1.92206 D10 0.00110 -0.00001 0.00024 0.00000 0.00024 0.00134 D11 -1.95295 -0.00050 0.00027 -0.00070 -0.00041 -1.95337 D12 1.96112 0.00064 -0.00208 0.00054 -0.00154 1.95958 Item Value Threshold Converged? Maximum Force 0.010354 0.000450 NO RMS Force 0.002313 0.000300 NO Maximum Displacement 0.026566 0.001800 NO RMS Displacement 0.007889 0.001200 NO Predicted change in Energy=-1.408085D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.310829 -0.031986 0.049432 2 13 0 3.047795 -0.018781 -0.059986 3 17 0 -1.352566 -1.834708 -0.065271 4 17 0 1.395823 -0.018554 -1.608669 5 35 0 1.312927 -0.029761 1.801749 6 17 0 -1.360369 1.766836 -0.058085 7 17 0 4.015716 -1.860374 -0.006180 8 35 0 4.131735 1.978178 -0.029420 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.360432 0.000000 3 Cl 2.085228 4.760335 0.000000 4 Cl 2.379526 2.264383 3.637875 0.000000 5 Br 2.388975 2.544788 3.721350 3.411445 0.000000 6 Cl 2.085391 4.756085 3.601559 3.631601 3.719308 7 Cl 4.697349 2.081160 5.368668 3.581076 3.731598 8 Br 4.876818 2.272379 6.679591 3.737136 3.915441 6 7 8 6 Cl 0.000000 7 Cl 6.485494 0.000000 8 Br 5.496244 3.840375 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 1.967226 -0.231437 -0.189044 2 13 0 -1.304600 0.532741 -0.249804 3 17 0 3.395147 1.270681 -0.418957 4 17 0 0.260164 0.068677 -1.819387 5 35 0 0.434788 0.234049 1.583570 6 17 0 2.567749 -2.228371 -0.210927 7 17 0 -1.817281 2.549456 -0.285091 8 35 0 -2.820857 -1.152463 -0.092450 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5600796 0.2700147 0.2384152 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 791.2920117922 Hartrees. Warning! Br atom 5 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= 692 LenP2D= 4117. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.87D-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= 0.999998 0.001742 0.001087 -0.000124 Ang= 0.24 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40949457 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 692 LenP2D= 4117. 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 -0.001246030 0.000178679 -0.009618256 2 13 -0.003814448 0.002895144 0.002637805 3 17 -0.000539311 -0.003373715 -0.000372346 4 17 -0.004749808 -0.000200690 0.002268693 5 35 0.007072247 0.000170814 0.006032231 6 17 -0.000634592 0.003339339 -0.000324193 7 17 0.002839819 -0.002978230 -0.000409219 8 35 0.001072124 -0.000031340 -0.000214716 ------------------------------------------------------------------- Cartesian Forces: Max 0.009618256 RMS 0.003415258 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008984441 RMS 0.002260291 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 -- RFO/linear search Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 32 33 34 35 DE= -2.14D-04 DEPred=-1.41D-04 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 5.15D-02 DXNew= 2.4000D+00 1.5446D-01 Trust test= 1.52D+00 RLast= 5.15D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 0 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03315 0.05630 0.06161 0.09615 0.10586 Eigenvalues --- 0.10880 0.11181 0.14565 0.17088 0.17183 Eigenvalues --- 0.18690 0.20238 0.20478 0.21502 0.21726 Eigenvalues --- 0.23186 0.67796 15.98388 RFO step: Lambda=-2.74513051D-04 EMin= 3.31464053D-02 Quartic linear search produced a step of 1.23826. Iteration 1 RMS(Cart)= 0.00936819 RMS(Int)= 0.00006586 Iteration 2 RMS(Cart)= 0.00004491 RMS(Int)= 0.00004930 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004930 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94051 0.00321 -0.00542 0.00186 -0.00357 3.93694 R2 4.49665 -0.00510 0.01128 -0.00818 0.00313 4.49978 R3 4.51451 0.00898 0.02572 0.01778 0.04350 4.55801 R4 3.94082 0.00322 -0.00546 0.00182 -0.00365 3.93717 R5 4.27906 0.00179 0.00773 -0.00100 0.00674 4.28580 R6 4.80895 -0.00121 -0.05136 0.00467 -0.04672 4.76224 R7 3.93282 0.00394 -0.00251 0.00310 0.00060 3.93342 R8 4.29417 0.00048 0.00176 0.00056 0.00233 4.29650 A1 1.90166 -0.00112 0.00804 0.00036 0.00830 1.90996 A2 1.96136 -0.00041 -0.00267 -0.00223 -0.00490 1.95646 A3 2.08456 0.00218 0.00005 0.00363 0.00357 2.08812 A4 1.59442 -0.00010 -0.01090 -0.00144 -0.01229 1.58214 A5 1.89671 -0.00096 0.00671 0.00054 0.00716 1.90386 A6 1.95961 -0.00036 -0.00240 -0.00194 -0.00433 1.95527 A7 1.57380 0.00069 0.00802 -0.00015 0.00782 1.58162 A8 1.93593 -0.00004 -0.00158 0.00048 -0.00112 1.93481 A9 1.93597 0.00020 -0.00511 0.00059 -0.00457 1.93140 A10 1.86955 0.00133 -0.00152 0.00417 0.00265 1.87221 A11 1.89562 0.00083 0.00231 0.00387 0.00621 1.90183 A12 2.15969 -0.00202 0.00059 -0.00646 -0.00591 2.15378 A13 1.61748 0.00086 -0.00366 0.00421 0.00063 1.61811 A14 1.49748 -0.00145 0.00653 -0.00263 0.00384 1.50132 D1 -1.99267 0.00068 0.00589 0.00288 0.00888 -1.98379 D2 0.00143 0.00000 0.00031 -0.00001 0.00029 0.00172 D3 1.99276 -0.00059 -0.00519 -0.00254 -0.00782 1.98494 D4 1.93902 -0.00135 0.00309 -0.00065 0.00247 1.94149 D5 -0.00127 0.00000 -0.00029 0.00001 -0.00027 -0.00155 D6 -1.93581 0.00116 -0.00230 0.00041 -0.00191 -1.93772 D7 -0.00134 0.00000 -0.00031 0.00001 -0.00030 -0.00164 D8 1.89123 0.00171 0.00109 0.00451 0.00557 1.89681 D9 -1.92206 -0.00121 -0.00538 -0.00420 -0.00952 -1.93158 D10 0.00134 0.00000 0.00030 -0.00001 0.00029 0.00163 D11 -1.95337 -0.00036 -0.00051 -0.00101 -0.00151 -1.95488 D12 1.95958 0.00058 -0.00190 0.00111 -0.00078 1.95880 Item Value Threshold Converged? Maximum Force 0.008984 0.000450 NO RMS Force 0.002260 0.000300 NO Maximum Displacement 0.031313 0.001800 NO RMS Displacement 0.009360 0.001200 NO Predicted change in Energy=-2.401074D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.319830 -0.032246 0.036912 2 13 0 3.044214 -0.018659 -0.049836 3 17 0 -1.358847 -1.835245 -0.062813 4 17 0 1.399027 -0.016236 -1.610908 5 35 0 1.329497 -0.031633 1.796867 6 17 0 -1.366875 1.766738 -0.053459 7 17 0 4.017737 -1.857819 -0.002050 8 35 0 4.135309 1.975949 -0.031143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.365189 0.000000 3 Cl 2.083341 4.763098 0.000000 4 Cl 2.381183 2.267949 3.648460 0.000000 5 Br 2.411995 2.520066 3.733446 3.408519 0.000000 6 Cl 2.083462 4.758715 3.602003 3.640722 3.732060 7 Cl 4.706243 2.081475 5.376975 3.582945 3.714524 8 Br 4.887304 2.273610 6.686700 3.735197 3.904432 6 7 8 6 Cl 0.000000 7 Cl 6.491079 0.000000 8 Br 5.506206 3.835681 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 1.978707 -0.233418 -0.196390 2 13 0 -1.298718 0.528641 -0.243826 3 17 0 3.403020 1.271099 -0.415632 4 17 0 0.262024 0.058063 -1.820605 5 35 0 0.418198 0.246222 1.579131 6 17 0 2.579645 -2.228326 -0.190906 7 17 0 -1.819930 2.543152 -0.295058 8 35 0 -2.819934 -1.154385 -0.093410 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5610319 0.2696494 0.2380515 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 790.7971178698 Hartrees. Warning! Br atom 5 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= 692 LenP2D= 4113. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.89D-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= 0.999996 0.002478 0.001269 -0.000565 Ang= 0.33 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40984999 A.U. after 10 cycles NFock= 10 Conv=0.52D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 692 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 0.001848242 0.000199179 -0.007812316 2 13 -0.002736490 0.003083486 0.001765957 3 17 -0.000610946 -0.003623208 -0.000451089 4 17 -0.005580381 -0.000277011 0.002582590 5 35 0.003854553 0.000230949 0.005111024 6 17 -0.000721360 0.003596726 -0.000383533 7 17 0.002923263 -0.003198553 -0.000562889 8 35 0.001023118 -0.000011568 -0.000249744 ------------------------------------------------------------------- Cartesian Forces: Max 0.007812316 RMS 0.002965314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006095992 RMS 0.002069901 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 -- RFO/linear search Update second derivatives using D2CorX and points 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 DE= -3.55D-04 DEPred=-2.40D-04 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 7.03D-02 DXNew= 2.4000D+00 2.1090D-01 Trust test= 1.48D+00 RLast= 7.03D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 0 0 1 Use linear search instead of GDIIS. Eigenvalues --- 0.03342 0.05641 0.06025 0.08290 0.10358 Eigenvalues --- 0.10748 0.11117 0.14567 0.17088 0.17179 Eigenvalues --- 0.18691 0.20282 0.20416 0.21514 0.22148 Eigenvalues --- 0.23178 0.42042 15.98115 RFO step: Lambda=-3.44742982D-04 EMin= 3.34202098D-02 Quartic linear search produced a step of 1.13197. Iteration 1 RMS(Cart)= 0.01238695 RMS(Int)= 0.00012687 Iteration 2 RMS(Cart)= 0.00009465 RMS(Int)= 0.00008478 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.93694 0.00346 -0.00404 0.00424 0.00021 3.93715 R2 4.49978 -0.00591 0.00355 -0.01704 -0.01346 4.48632 R3 4.55801 0.00610 0.04924 0.01625 0.06548 4.62349 R4 3.93717 0.00348 -0.00413 0.00421 0.00008 3.93726 R5 4.28580 0.00179 0.00763 -0.00563 0.00201 4.28782 R6 4.76224 0.00032 -0.05288 0.01720 -0.03572 4.72652 R7 3.93342 0.00418 0.00067 0.00523 0.00591 3.93933 R8 4.29650 0.00048 0.00263 0.00048 0.00311 4.29961 A1 1.90996 -0.00145 0.00940 -0.00226 0.00696 1.91692 A2 1.95646 -0.00047 -0.00554 -0.00326 -0.00880 1.94767 A3 2.08812 0.00229 0.00404 0.00670 0.01054 2.09866 A4 1.58214 0.00071 -0.01391 0.00162 -0.01226 1.56987 A5 1.90386 -0.00126 0.00810 -0.00148 0.00646 1.91032 A6 1.95527 -0.00044 -0.00490 -0.00284 -0.00775 1.94753 A7 1.58162 0.00032 0.00885 -0.00136 0.00744 1.58906 A8 1.93481 -0.00021 -0.00127 0.00086 -0.00053 1.93428 A9 1.93140 0.00016 -0.00517 0.00239 -0.00291 1.92849 A10 1.87221 0.00159 0.00300 0.00653 0.00950 1.88171 A11 1.90183 0.00091 0.00703 0.00467 0.01170 1.91354 A12 2.15378 -0.00193 -0.00669 -0.00991 -0.01672 2.13706 A13 1.61811 0.00060 0.00071 0.00598 0.00683 1.62495 A14 1.50132 -0.00163 0.00434 -0.00625 -0.00201 1.49931 D1 -1.98379 0.00048 0.01005 0.00313 0.01333 -1.97046 D2 0.00172 0.00001 0.00033 -0.00012 0.00021 0.00193 D3 1.98494 -0.00040 -0.00885 -0.00278 -0.01178 1.97317 D4 1.94149 -0.00136 0.00280 -0.00219 0.00066 1.94214 D5 -0.00155 -0.00001 -0.00031 0.00011 -0.00020 -0.00175 D6 -1.93772 0.00113 -0.00217 0.00149 -0.00072 -1.93845 D7 -0.00164 -0.00001 -0.00034 0.00011 -0.00024 -0.00188 D8 1.89681 0.00181 0.00631 0.00673 0.01299 1.90979 D9 -1.93158 -0.00114 -0.01078 -0.00475 -0.01545 -1.94703 D10 0.00163 0.00000 0.00033 -0.00012 0.00020 0.00183 D11 -1.95488 -0.00010 -0.00171 -0.00147 -0.00320 -1.95808 D12 1.95880 0.00044 -0.00088 0.00263 0.00180 1.96060 Item Value Threshold Converged? Maximum Force 0.006096 0.000450 NO RMS Force 0.002070 0.000300 NO Maximum Displacement 0.030728 0.001800 NO RMS Displacement 0.012377 0.001200 NO Predicted change in Energy=-3.079475D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.333764 -0.032104 0.020651 2 13 0 3.037328 -0.018008 -0.036101 3 17 0 -1.363696 -1.841202 -0.064037 4 17 0 1.397202 -0.013939 -1.604029 5 35 0 1.342289 -0.032784 1.803042 6 17 0 -1.373553 1.771893 -0.053040 7 17 0 4.028248 -1.851765 -0.004862 8 35 0 4.146179 1.968758 -0.038055 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.371599 0.000000 3 Cl 2.083450 4.763804 0.000000 4 Cl 2.374059 2.269014 3.651441 0.000000 5 Br 2.446645 2.501164 3.752161 3.407565 0.000000 6 Cl 2.083507 4.760242 3.613125 3.643055 3.752026 7 Cl 4.726411 2.084601 5.392278 3.585713 3.713702 8 Br 4.906810 2.275257 6.698894 3.733662 3.906099 6 7 8 6 Cl 0.000000 7 Cl 6.504819 0.000000 8 Br 5.523262 3.822487 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 1.995428 -0.235353 -0.209618 2 13 0 -1.290129 0.521085 -0.234037 3 17 0 3.409047 1.280543 -0.420585 4 17 0 0.267837 0.045486 -1.813586 5 35 0 0.406837 0.258231 1.584489 6 17 0 2.593596 -2.230868 -0.176240 7 17 0 -1.834948 2.531714 -0.312154 8 35 0 -2.823206 -1.154557 -0.097314 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5608254 0.2684003 0.2372270 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 789.9590494573 Hartrees. Warning! Br atom 5 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= 4112. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.93D-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= 0.999996 0.002545 0.001000 -0.001000 Ang= 0.33 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41029521 A.U. after 10 cycles NFock= 10 Conv=0.51D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 691 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 0.004788560 0.000180850 -0.004811136 2 13 -0.000748403 0.002559035 0.001694789 3 17 -0.000479812 -0.003079285 -0.000463164 4 17 -0.006338983 -0.000332905 0.001944047 5 35 0.000459477 0.000270360 0.002831172 6 17 -0.000588653 0.003068191 -0.000383322 7 17 0.002248949 -0.002724407 -0.000615009 8 35 0.000658866 0.000058161 -0.000197378 ------------------------------------------------------------------- Cartesian Forces: Max 0.006338983 RMS 0.002429271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006031483 RMS 0.001707514 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 -- RFO/linear search Update second derivatives using D2CorX and points 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 DE= -4.45D-04 DEPred=-3.08D-04 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 8.74D-02 DXNew= 2.4000D+00 2.6226D-01 Trust test= 1.45D+00 RLast= 8.74D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03439 0.05416 0.05775 0.07088 0.10392 Eigenvalues --- 0.11016 0.11112 0.14567 0.17088 0.17178 Eigenvalues --- 0.18686 0.20338 0.20350 0.21518 0.22509 Eigenvalues --- 0.22994 0.31499 15.99032 RFO step: Lambda=-2.27174785D-04 EMin= 3.43925309D-02 Quartic linear search produced a step of 0.91784. Iteration 1 RMS(Cart)= 0.01444824 RMS(Int)= 0.00014827 Iteration 2 RMS(Cart)= 0.00014272 RMS(Int)= 0.00007939 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00007939 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.93715 0.00293 0.00019 0.00452 0.00471 3.94186 R2 4.48632 -0.00603 -0.01236 -0.01666 -0.02901 4.45731 R3 4.62349 0.00217 0.06010 -0.00139 0.05868 4.68217 R4 3.93726 0.00296 0.00008 0.00452 0.00460 3.94185 R5 4.28782 0.00233 0.00185 -0.00851 -0.00663 4.28119 R6 4.72652 0.00106 -0.03279 0.02135 -0.01143 4.71508 R7 3.93933 0.00345 0.00542 0.00438 0.00980 3.94912 R8 4.29961 0.00037 0.00286 -0.00007 0.00278 4.30239 A1 1.91692 -0.00157 0.00639 -0.00611 0.00013 1.91706 A2 1.94767 -0.00045 -0.00807 -0.00314 -0.01123 1.93644 A3 2.09866 0.00199 0.00967 0.00917 0.01870 2.11736 A4 1.56987 0.00153 -0.01125 0.00609 -0.00523 1.56464 A5 1.91032 -0.00137 0.00593 -0.00473 0.00106 1.91139 A6 1.94753 -0.00045 -0.00711 -0.00282 -0.00994 1.93758 A7 1.58906 -0.00003 0.00683 -0.00100 0.00584 1.59490 A8 1.93428 -0.00044 -0.00048 0.00022 -0.00044 1.93385 A9 1.92849 0.00007 -0.00267 0.00356 0.00071 1.92920 A10 1.88171 0.00142 0.00872 0.00427 0.01294 1.89465 A11 1.91354 0.00064 0.01074 0.00087 0.01155 1.92508 A12 2.13706 -0.00120 -0.01535 -0.00625 -0.02175 2.11531 A13 1.62495 -0.00002 0.00627 0.00229 0.00867 1.63362 A14 1.49931 -0.00148 -0.00185 -0.00739 -0.00928 1.49003 D1 -1.97046 0.00013 0.01224 0.00168 0.01402 -1.95644 D2 0.00193 0.00001 0.00019 -0.00024 -0.00005 0.00187 D3 1.97317 -0.00009 -0.01081 -0.00163 -0.01254 1.96063 D4 1.94214 -0.00113 0.00060 -0.00430 -0.00365 1.93849 D5 -0.00175 -0.00001 -0.00018 0.00023 0.00005 -0.00170 D6 -1.93845 0.00090 -0.00066 0.00321 0.00251 -1.93594 D7 -0.00188 -0.00001 -0.00022 0.00025 0.00002 -0.00186 D8 1.90979 0.00144 0.01192 0.00449 0.01636 1.92615 D9 -1.94703 -0.00070 -0.01418 -0.00087 -0.01499 -1.96202 D10 0.00183 0.00001 0.00019 -0.00025 -0.00006 0.00177 D11 -1.95808 0.00027 -0.00294 -0.00077 -0.00377 -1.96185 D12 1.96060 0.00017 0.00165 0.00333 0.00505 1.96565 Item Value Threshold Converged? Maximum Force 0.006031 0.000450 NO RMS Force 0.001708 0.000300 NO Maximum Displacement 0.030217 0.001800 NO RMS Displacement 0.014442 0.001200 NO Predicted change in Energy=-2.234281D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.345441 -0.031413 0.007257 2 13 0 3.025875 -0.017051 -0.024576 3 17 0 -1.358564 -1.853241 -0.068159 4 17 0 1.389150 -0.013306 -1.590985 5 35 0 1.344662 -0.031958 1.819032 6 17 0 -1.371803 1.783385 -0.057762 7 17 0 4.039663 -1.844440 -0.014883 8 35 0 4.156690 1.958873 -0.046355 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.371497 0.000000 3 Cl 2.085945 4.753609 0.000000 4 Cl 2.358709 2.265507 3.640644 0.000000 5 Br 2.477696 2.495113 3.766430 3.410358 0.000000 6 Cl 2.085938 4.752078 3.636665 3.633419 3.767892 7 Cl 4.745175 2.089786 5.398497 3.586413 3.729794 8 Br 4.922733 2.276729 6.704530 3.732915 3.917982 6 7 8 6 Cl 0.000000 7 Cl 6.515129 0.000000 8 Br 5.531290 3.805243 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 2.008381 -0.237729 -0.223852 2 13 0 -1.278312 0.513694 -0.224353 3 17 0 3.405760 1.297133 -0.430477 4 17 0 0.276922 0.038315 -1.801623 5 35 0 0.406339 0.262227 1.598915 6 17 0 2.595085 -2.238889 -0.176140 7 17 0 -1.851248 2.520723 -0.328223 8 35 0 -2.827531 -1.150266 -0.103300 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5590259 0.2673877 0.2367561 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 789.5343077164 Hartrees. Warning! Br atom 5 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= 688 LenP2D= 4110. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.96D-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 0.000987 0.000290 -0.000610 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=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41060244 A.U. after 10 cycles NFock= 10 Conv=0.60D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 688 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 0.005864367 0.000117743 -0.001842722 2 13 0.001643110 0.001439849 0.002717607 3 17 -0.000302559 -0.001746568 -0.000403553 4 17 -0.006597827 -0.000309954 0.000326495 5 35 -0.001356488 0.000257046 0.000133475 6 17 -0.000376241 0.001747539 -0.000329552 7 17 0.001005935 -0.001689220 -0.000505951 8 35 0.000119702 0.000183565 -0.000095799 ------------------------------------------------------------------- Cartesian Forces: Max 0.006597827 RMS 0.002105589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005043848 RMS 0.001320359 Search for a local minimum. Step number 38 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 DE= -3.07D-04 DEPred=-2.23D-04 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 8.42D-02 DXNew= 2.4000D+00 2.5251D-01 Trust test= 1.38D+00 RLast= 8.42D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03263 0.04999 0.06129 0.06456 0.10169 Eigenvalues --- 0.11112 0.11225 0.14564 0.17088 0.17181 Eigenvalues --- 0.18673 0.20311 0.20362 0.21515 0.21907 Eigenvalues --- 0.23057 0.24919 15.98690 RFO step: Lambda=-9.93420551D-05 EMin= 3.26349350D-02 Quartic linear search produced a step of 0.42790. Iteration 1 RMS(Cart)= 0.00958598 RMS(Int)= 0.00003514 Iteration 2 RMS(Cart)= 0.00004980 RMS(Int)= 0.00001740 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001740 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94186 0.00169 0.00202 0.00358 0.00559 3.94746 R2 4.45731 -0.00504 -0.01241 -0.00831 -0.02073 4.43659 R3 4.68217 -0.00084 0.02511 -0.01307 0.01203 4.69420 R4 3.94185 0.00171 0.00197 0.00360 0.00557 3.94742 R5 4.28119 0.00344 -0.00284 -0.00584 -0.00868 4.27251 R6 4.71508 0.00057 -0.00489 0.01930 0.01441 4.72949 R7 3.94912 0.00196 0.00419 0.00267 0.00686 3.95599 R8 4.30239 0.00022 0.00119 -0.00044 0.00075 4.30315 A1 1.91706 -0.00125 0.00006 -0.00602 -0.00599 1.91107 A2 1.93644 -0.00019 -0.00481 0.00046 -0.00435 1.93209 A3 2.11736 0.00105 0.00800 0.00382 0.01180 2.12916 A4 1.56464 0.00179 -0.00224 0.00658 0.00432 1.56896 A5 1.91139 -0.00108 0.00046 -0.00491 -0.00448 1.90691 A6 1.93758 -0.00023 -0.00426 0.00028 -0.00398 1.93361 A7 1.59490 -0.00033 0.00250 -0.00137 0.00114 1.59603 A8 1.93385 -0.00060 -0.00019 -0.00146 -0.00170 1.93215 A9 1.92920 -0.00008 0.00030 0.00183 0.00209 1.93130 A10 1.89465 0.00088 0.00554 0.00054 0.00606 1.90071 A11 1.92508 0.00019 0.00494 -0.00290 0.00202 1.92710 A12 2.11531 -0.00008 -0.00931 0.00226 -0.00709 2.10822 A13 1.63362 -0.00061 0.00371 -0.00052 0.00319 1.63681 A14 1.49003 -0.00085 -0.00397 -0.00469 -0.00865 1.48138 D1 -1.95644 -0.00030 0.00600 -0.00236 0.00365 -1.95279 D2 0.00187 0.00001 -0.00002 -0.00017 -0.00019 0.00168 D3 1.96063 0.00029 -0.00537 0.00195 -0.00343 1.95720 D4 1.93849 -0.00065 -0.00156 -0.00359 -0.00515 1.93335 D5 -0.00170 -0.00001 0.00002 0.00016 0.00018 -0.00152 D6 -1.93594 0.00046 0.00108 0.00274 0.00381 -1.93212 D7 -0.00186 -0.00001 0.00001 0.00018 0.00019 -0.00167 D8 1.92615 0.00070 0.00700 -0.00004 0.00694 1.93309 D9 -1.96202 -0.00007 -0.00641 0.00356 -0.00285 -1.96486 D10 0.00177 0.00001 -0.00002 -0.00017 -0.00019 0.00158 D11 -1.96185 0.00063 -0.00161 0.00182 0.00018 -1.96166 D12 1.96565 -0.00018 0.00216 0.00073 0.00291 1.96856 Item Value Threshold Converged? Maximum Force 0.005044 0.000450 NO RMS Force 0.001320 0.000300 NO Maximum Displacement 0.024823 0.001800 NO RMS Displacement 0.009604 0.001200 NO Predicted change in Energy=-7.800191D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.345897 -0.030759 0.006532 2 13 0 3.019055 -0.016581 -0.022476 3 17 0 -1.348302 -1.861746 -0.072163 4 17 0 1.382428 -0.014755 -1.582343 5 35 0 1.338628 -0.029682 1.832168 6 17 0 -1.363656 1.792043 -0.064175 7 17 0 4.041250 -1.843468 -0.024390 8 35 0 4.156727 1.955799 -0.049583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.365108 0.000000 3 Cl 2.088904 4.741404 0.000000 4 Cl 2.347741 2.260916 3.626142 0.000000 5 Br 2.484064 2.502741 3.768624 3.414825 0.000000 6 Cl 2.088885 4.741415 3.653830 3.620819 3.770562 7 Cl 4.746992 2.093419 5.389794 3.583399 3.747105 8 Br 4.921706 2.277128 6.699216 3.732181 3.927442 6 7 8 6 Cl 0.000000 7 Cl 6.513949 0.000000 8 Br 5.522831 3.801105 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 2.007835 -0.239139 -0.227695 2 13 0 -1.272187 0.512765 -0.221329 3 17 0 3.397342 1.306567 -0.436471 4 17 0 0.281997 0.041791 -1.794363 5 35 0 0.412971 0.256282 1.611202 6 17 0 2.583280 -2.246829 -0.189169 7 17 0 -1.852830 2.520971 -0.332539 8 35 0 -2.828109 -1.145987 -0.107473 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5566528 0.2675155 0.2370329 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 789.7737870936 Hartrees. Warning! Br atom 5 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= 692 LenP2D= 4110. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.92D-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= 0.999999 -0.001159 -0.000353 0.000324 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=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41070536 A.U. after 10 cycles NFock= 10 Conv=0.40D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 692 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 0.004882557 0.000071319 -0.000755240 2 13 0.002677565 0.000541865 0.003850370 3 17 -0.000169409 -0.000647299 -0.000273697 4 17 -0.006269679 -0.000235504 -0.000897155 5 35 -0.001014417 0.000197841 -0.001351488 6 17 -0.000202614 0.000646340 -0.000216540 7 17 0.000207094 -0.000750812 -0.000329958 8 35 -0.000111098 0.000176249 -0.000026292 ------------------------------------------------------------------- Cartesian Forces: Max 0.006269679 RMS 0.001953149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004238091 RMS 0.001112597 Search for a local minimum. Step number 39 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 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 DE= -1.03D-04 DEPred=-7.80D-05 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 3.91D-02 DXNew= 2.4000D+00 1.1741D-01 Trust test= 1.32D+00 RLast= 3.91D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02928 0.05392 0.06440 0.06922 0.09791 Eigenvalues --- 0.11112 0.11510 0.14561 0.15862 0.17088 Eigenvalues --- 0.17180 0.18676 0.20325 0.20572 0.21510 Eigenvalues --- 0.22848 0.23819 15.87065 RFO step: Lambda=-3.01249459D-05 EMin= 2.92783885D-02 Quartic linear search produced a step of 0.40334. Iteration 1 RMS(Cart)= 0.00598729 RMS(Int)= 0.00001052 Iteration 2 RMS(Cart)= 0.00001093 RMS(Int)= 0.00000508 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94746 0.00066 0.00226 0.00215 0.00441 3.95186 R2 4.43659 -0.00384 -0.00836 -0.00028 -0.00864 4.42794 R3 4.69420 -0.00147 0.00485 -0.01215 -0.00729 4.68691 R4 3.94742 0.00067 0.00225 0.00216 0.00440 3.95182 R5 4.27251 0.00424 -0.00350 -0.00241 -0.00591 4.26660 R6 4.72949 -0.00052 0.00581 -0.00128 0.00453 4.73403 R7 3.95599 0.00076 0.00277 0.00185 0.00462 3.96061 R8 4.30315 0.00010 0.00030 0.00023 0.00054 4.30369 A1 1.91107 -0.00075 -0.00242 -0.00257 -0.00499 1.90608 A2 1.93209 0.00000 -0.00175 0.00201 0.00026 1.93235 A3 2.12916 0.00028 0.00476 -0.00112 0.00363 2.13279 A4 1.56896 0.00143 0.00174 0.00306 0.00481 1.57377 A5 1.90691 -0.00063 -0.00181 -0.00205 -0.00386 1.90305 A6 1.93361 -0.00006 -0.00160 0.00162 0.00002 1.93363 A7 1.59603 -0.00050 0.00046 0.00110 0.00156 1.59759 A8 1.93215 -0.00049 -0.00069 -0.00246 -0.00315 1.92900 A9 1.93130 -0.00007 0.00084 -0.00057 0.00027 1.93157 A10 1.90071 0.00049 0.00245 0.00003 0.00248 1.90319 A11 1.92710 0.00001 0.00081 -0.00220 -0.00139 1.92571 A12 2.10822 0.00036 -0.00286 0.00339 0.00052 2.10874 A13 1.63681 -0.00074 0.00129 -0.00334 -0.00206 1.63475 A14 1.48138 -0.00019 -0.00349 -0.00082 -0.00430 1.47708 D1 -1.95279 -0.00043 0.00147 -0.00296 -0.00147 -1.95427 D2 0.00168 0.00001 -0.00008 -0.00001 -0.00008 0.00160 D3 1.95720 0.00039 -0.00138 0.00259 0.00120 1.95839 D4 1.93335 -0.00024 -0.00208 -0.00125 -0.00332 1.93003 D5 -0.00152 -0.00001 0.00007 0.00000 0.00008 -0.00144 D6 -1.93212 0.00010 0.00154 0.00075 0.00229 -1.92983 D7 -0.00167 -0.00001 0.00008 0.00001 0.00009 -0.00158 D8 1.93309 0.00023 0.00280 0.00008 0.00287 1.93596 D9 -1.96486 0.00021 -0.00115 0.00204 0.00089 -1.96397 D10 0.00158 0.00001 -0.00008 0.00000 -0.00008 0.00150 D11 -1.96166 0.00063 0.00007 0.00220 0.00227 -1.95939 D12 1.96856 -0.00028 0.00117 -0.00057 0.00060 1.96916 Item Value Threshold Converged? Maximum Force 0.004238 0.000450 NO RMS Force 0.001113 0.000300 NO Maximum Displacement 0.014312 0.001800 NO RMS Displacement 0.005993 0.001200 NO Predicted change in Energy=-2.446416D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.341479 -0.030348 0.009907 2 13 0 3.014568 -0.016455 -0.021776 3 17 0 -1.340728 -1.865475 -0.074215 4 17 0 1.380184 -0.016375 -1.579468 5 35 0 1.335443 -0.027463 1.837294 6 17 0 -1.356982 1.796066 -0.068461 7 17 0 4.037563 -1.845678 -0.030193 8 35 0 4.151663 1.956578 -0.049518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.356225 0.000000 3 Cl 2.091236 4.731831 0.000000 4 Cl 2.343167 2.257789 3.617779 0.000000 5 Br 2.480206 2.505139 3.767499 3.417073 0.000000 6 Cl 2.091214 4.732637 3.661582 3.613884 3.769126 7 Cl 4.740573 2.095864 5.378507 3.578863 3.754313 8 Br 4.913220 2.277414 6.691417 3.730199 3.927795 6 7 8 6 Cl 0.000000 7 Cl 6.508830 0.000000 8 Br 5.511015 3.804017 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 2.002356 -0.239643 -0.225918 2 13 0 -1.268093 0.514254 -0.219439 3 17 0 3.391397 1.309371 -0.436605 4 17 0 0.283366 0.047939 -1.792059 5 35 0 0.415619 0.249404 1.616505 6 17 0 2.572188 -2.251560 -0.200280 7 17 0 -1.846765 2.525514 -0.331778 8 35 0 -2.825578 -1.143730 -0.110164 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5551942 0.2681958 0.2375687 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 790.1981178882 Hartrees. Warning! Br atom 5 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= 4112. 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 -0.001441 -0.000169 0.000518 Ang= -0.18 deg. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41073743 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 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 0.003558684 0.000048852 -0.000919546 2 13 0.003472240 -0.000043441 0.004080591 3 17 0.000013388 0.000055139 -0.000128104 4 17 -0.006114600 -0.000174211 -0.001386781 5 35 -0.000611945 0.000133298 -0.001407172 6 17 0.000003265 -0.000057600 -0.000086742 7 17 -0.000182002 -0.000037675 -0.000176022 8 35 -0.000139030 0.000075637 0.000023777 ------------------------------------------------------------------- Cartesian Forces: Max 0.006114600 RMS 0.001871470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004709973 RMS 0.001047215 Search for a local minimum. Step number 40 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 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 DE= -3.21D-05 DEPred=-2.45D-05 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 1.99D-02 DXNew= 2.4000D+00 5.9842D-02 Trust test= 1.31D+00 RLast= 1.99D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 Use linear search instead of GDIIS. Eigenvalues --- 0.02972 0.05158 0.06618 0.07209 0.08944 Eigenvalues --- 0.10474 0.11113 0.13244 0.14563 0.17088 Eigenvalues --- 0.17180 0.18669 0.20347 0.20735 0.21501 Eigenvalues --- 0.22888 0.25732 15.37938 RFO step: Lambda=-8.17154917D-06 EMin= 2.97173938D-02 Quartic linear search produced a step of 0.40599. Iteration 1 RMS(Cart)= 0.00370466 RMS(Int)= 0.00000567 Iteration 2 RMS(Cart)= 0.00000421 RMS(Int)= 0.00000394 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000394 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95186 -0.00005 0.00179 -0.00064 0.00115 3.95301 R2 4.42794 -0.00320 -0.00351 0.00132 -0.00218 4.42576 R3 4.68691 -0.00112 -0.00296 -0.00462 -0.00757 4.67934 R4 3.95182 -0.00005 0.00179 -0.00064 0.00115 3.95297 R5 4.26660 0.00471 -0.00240 0.00034 -0.00206 4.26454 R6 4.73403 -0.00073 0.00184 0.00095 0.00279 4.73682 R7 3.96061 -0.00006 0.00188 -0.00110 0.00078 3.96139 R8 4.30369 0.00000 0.00022 -0.00035 -0.00013 4.30355 A1 1.90608 -0.00039 -0.00203 -0.00071 -0.00275 1.90333 A2 1.93235 0.00000 0.00011 0.00146 0.00157 1.93392 A3 2.13279 -0.00004 0.00147 -0.00169 -0.00023 2.13256 A4 1.57377 0.00107 0.00195 0.00098 0.00294 1.57670 A5 1.90305 -0.00031 -0.00157 -0.00046 -0.00203 1.90102 A6 1.93363 -0.00005 0.00001 0.00110 0.00111 1.93474 A7 1.59759 -0.00072 0.00063 -0.00008 0.00055 1.59814 A8 1.92900 -0.00024 -0.00128 -0.00162 -0.00290 1.92610 A9 1.93157 0.00007 0.00011 -0.00052 -0.00041 1.93116 A10 1.90319 0.00030 0.00101 -0.00075 0.00026 1.90345 A11 1.92571 0.00000 -0.00056 -0.00194 -0.00250 1.92321 A12 2.10874 0.00032 0.00021 0.00377 0.00398 2.11272 A13 1.63475 -0.00054 -0.00084 -0.00105 -0.00189 1.63286 A14 1.47708 0.00019 -0.00175 0.00015 -0.00159 1.47548 D1 -1.95427 -0.00035 -0.00060 -0.00181 -0.00240 -1.95667 D2 0.00160 0.00000 -0.00003 0.00001 -0.00002 0.00157 D3 1.95839 0.00030 0.00049 0.00149 0.00196 1.96036 D4 1.93003 0.00001 -0.00135 -0.00017 -0.00152 1.92851 D5 -0.00144 0.00000 0.00003 -0.00001 0.00002 -0.00142 D6 -1.92983 -0.00010 0.00093 -0.00007 0.00086 -1.92897 D7 -0.00158 0.00000 0.00004 -0.00001 0.00003 -0.00156 D8 1.93596 -0.00001 0.00116 -0.00113 0.00004 1.93599 D9 -1.96397 0.00029 0.00036 0.00222 0.00258 -1.96139 D10 0.00150 0.00000 -0.00003 0.00001 -0.00002 0.00148 D11 -1.95939 0.00048 0.00092 0.00191 0.00283 -1.95656 D12 1.96916 -0.00022 0.00024 -0.00094 -0.00070 1.96846 Item Value Threshold Converged? Maximum Force 0.004710 0.000450 NO RMS Force 0.001047 0.000300 NO Maximum Displacement 0.009145 0.001800 NO RMS Displacement 0.003706 0.001200 NO Predicted change in Energy=-7.410510D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.337720 -0.030191 0.012952 2 13 0 3.013680 -0.016573 -0.021938 3 17 0 -1.337021 -1.865797 -0.075114 4 17 0 1.380099 -0.017746 -1.578889 5 35 0 1.334571 -0.025899 1.839144 6 17 0 -1.353396 1.796580 -0.070904 7 17 0 4.033196 -1.848193 -0.033275 8 35 0 4.146823 1.958668 -0.048405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.351610 0.000000 3 Cl 2.091843 4.727691 0.000000 4 Cl 2.342011 2.256698 3.613775 0.000000 5 Br 2.476198 2.506615 3.766566 3.418345 0.000000 6 Cl 2.091822 4.728771 3.662416 3.610788 3.767610 7 Cl 4.734150 2.096276 5.370409 3.574686 3.756233 8 Br 4.906165 2.277343 6.685791 3.728720 3.925571 6 7 8 6 Cl 0.000000 7 Cl 6.503934 0.000000 8 Br 5.502653 3.808586 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 1.997913 -0.239821 -0.223472 2 13 0 -1.267258 0.516441 -0.218911 3 17 0 3.388619 1.308419 -0.434890 4 17 0 0.283338 0.053181 -1.791719 5 35 0 0.415725 0.244598 1.618694 6 17 0 2.565621 -2.253069 -0.207364 7 17 0 -1.839993 2.529881 -0.330280 8 35 0 -2.823081 -1.143143 -0.111743 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5544446 0.2687421 0.2379763 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 790.5465861164 Hartrees. Warning! Br atom 5 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= 4114. 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= 0.999999 -0.001052 -0.000015 0.000401 Ang= -0.13 deg. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41074721 A.U. after 8 cycles NFock= 8 Conv=0.19D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 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 0.002943040 0.000041707 -0.001253377 2 13 0.003544914 -0.000168432 0.004061880 3 17 0.000046655 0.000181033 -0.000037553 4 17 -0.006025918 -0.000126837 -0.001467366 5 35 -0.000337940 0.000087750 -0.001247386 6 17 0.000043094 -0.000184428 -0.000008254 7 17 -0.000160761 0.000164432 -0.000086648 8 35 -0.000053083 0.000004774 0.000038705 ------------------------------------------------------------------- Cartesian Forces: Max 0.006025918 RMS 0.001821443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004855667 RMS 0.001027320 Search for a local minimum. Step number 41 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 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 DE= -9.78D-06 DEPred=-7.41D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.29D-02 DXNew= 2.4000D+00 3.8703D-02 Trust test= 1.32D+00 RLast= 1.29D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03071 0.05164 0.06246 0.06359 0.07963 Eigenvalues --- 0.10741 0.11114 0.13060 0.14565 0.17088 Eigenvalues --- 0.17181 0.18671 0.20361 0.21113 0.21500 Eigenvalues --- 0.22961 0.26134 13.75390 RFO step: Lambda=-3.92684274D-06 EMin= 3.07068422D-02 Quartic linear search produced a step of 0.41648. Iteration 1 RMS(Cart)= 0.00185116 RMS(Int)= 0.00000182 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000132 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95301 -0.00018 0.00048 -0.00032 0.00016 3.95317 R2 4.42576 -0.00297 -0.00091 -0.00007 -0.00097 4.42478 R3 4.67934 -0.00077 -0.00315 0.00041 -0.00274 4.67660 R4 3.95297 -0.00018 0.00048 -0.00034 0.00014 3.95311 R5 4.26454 0.00486 -0.00086 0.00028 -0.00058 4.26396 R6 4.73682 -0.00077 0.00116 -0.00318 -0.00202 4.73479 R7 3.96139 -0.00022 0.00032 -0.00033 -0.00001 3.96138 R8 4.30355 -0.00002 -0.00006 0.00013 0.00008 4.30363 A1 1.90333 -0.00021 -0.00114 0.00004 -0.00110 1.90223 A2 1.93392 -0.00006 0.00065 0.00039 0.00105 1.93496 A3 2.13256 -0.00008 -0.00009 -0.00050 -0.00060 2.13196 A4 1.57670 0.00085 0.00122 -0.00046 0.00077 1.57747 A5 1.90102 -0.00014 -0.00085 0.00035 -0.00050 1.90052 A6 1.93474 -0.00010 0.00046 0.00019 0.00065 1.93540 A7 1.59814 -0.00083 0.00023 0.00032 0.00055 1.59868 A8 1.92610 -0.00001 -0.00121 -0.00101 -0.00222 1.92388 A9 1.93116 0.00019 -0.00017 -0.00011 -0.00028 1.93089 A10 1.90345 0.00026 0.00011 0.00081 0.00092 1.90437 A11 1.92321 0.00007 -0.00104 -0.00020 -0.00124 1.92197 A12 2.11272 0.00009 0.00166 0.00023 0.00188 2.11461 A13 1.63286 -0.00037 -0.00079 -0.00024 -0.00103 1.63183 A14 1.47548 0.00035 -0.00066 0.00038 -0.00029 1.47520 D1 -1.95667 -0.00022 -0.00100 -0.00025 -0.00124 -1.95791 D2 0.00157 0.00000 -0.00001 0.00001 0.00000 0.00157 D3 1.96036 0.00019 0.00082 0.00010 0.00091 1.96127 D4 1.92851 0.00011 -0.00063 -0.00009 -0.00072 1.92779 D5 -0.00142 0.00000 0.00001 -0.00001 0.00000 -0.00142 D6 -1.92897 -0.00018 0.00036 -0.00023 0.00013 -1.92884 D7 -0.00156 0.00000 0.00001 -0.00001 0.00000 -0.00155 D8 1.93599 -0.00006 0.00001 0.00082 0.00084 1.93683 D9 -1.96139 0.00024 0.00108 0.00009 0.00117 -1.96023 D10 0.00148 0.00000 -0.00001 0.00001 0.00000 0.00147 D11 -1.95656 0.00029 0.00118 0.00083 0.00201 -1.95455 D12 1.96846 -0.00012 -0.00029 -0.00001 -0.00030 1.96816 Item Value Threshold Converged? Maximum Force 0.004856 0.000450 NO RMS Force 0.001027 0.000300 NO Maximum Displacement 0.004398 0.001800 NO RMS Displacement 0.001851 0.001200 NO Predicted change in Energy=-3.109083D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.336005 -0.030102 0.014163 2 13 0 3.013172 -0.016699 -0.021163 3 17 0 -1.335645 -1.865549 -0.075344 4 17 0 1.380371 -0.018836 -1.578485 5 35 0 1.335129 -0.024667 1.839446 6 17 0 -1.352174 1.796362 -0.072250 7 17 0 4.030889 -1.849293 -0.035434 8 35 0 4.144496 1.959635 -0.047363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.349390 0.000000 3 Cl 2.091927 4.725821 0.000000 4 Cl 2.341495 2.256390 3.611997 0.000000 5 Br 2.474748 2.505544 3.766736 3.418235 0.000000 6 Cl 2.091898 4.727160 3.661950 3.609777 3.767271 7 Cl 4.730927 2.096271 5.366706 3.571670 3.756534 8 Br 4.902829 2.277385 6.683170 3.728146 3.923015 6 7 8 6 Cl 0.000000 7 Cl 6.501501 0.000000 8 Br 5.499151 3.810641 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 1.996040 -0.239663 -0.222252 2 13 0 -1.266614 0.517623 -0.217780 3 17 0 3.387695 1.307997 -0.432487 4 17 0 0.283599 0.057151 -1.791344 5 35 0 0.414477 0.241250 1.619420 6 17 0 2.563393 -2.253126 -0.211583 7 17 0 -1.836586 2.531834 -0.329295 8 35 0 -2.821627 -1.142937 -0.113121 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5542637 0.2690173 0.2381817 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 790.7507263441 Hartrees. Warning! Br atom 5 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= 4116. 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 -0.000751 0.000097 0.000153 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41075203 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 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 0.002733699 0.000035611 -0.001450660 2 13 0.003629610 -0.000158305 0.003916150 3 17 0.000049591 0.000177614 0.000016243 4 17 -0.006022734 -0.000087472 -0.001495524 5 35 -0.000330079 0.000052759 -0.001040559 6 17 0.000049175 -0.000180018 0.000034632 7 17 -0.000101629 0.000191666 -0.000024225 8 35 -0.000007633 -0.000031854 0.000043942 ------------------------------------------------------------------- Cartesian Forces: Max 0.006022734 RMS 0.001802165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004933185 RMS 0.001024579 Search for a local minimum. Step number 42 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 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 DE= -4.83D-06 DEPred=-3.11D-06 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 6.19D-03 DXNew= 2.4000D+00 1.8578D-02 Trust test= 1.55D+00 RLast= 6.19D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02929 0.05381 0.05845 0.06154 0.06995 Eigenvalues --- 0.10789 0.11115 0.13061 0.14568 0.17088 Eigenvalues --- 0.17188 0.18677 0.20365 0.21484 0.22067 Eigenvalues --- 0.22910 0.24645 9.26141 RFO step: Lambda=-4.89206353D-06 EMin= 2.92945703D-02 Quartic linear search produced a step of 0.83133. Iteration 1 RMS(Cart)= 0.00200200 RMS(Int)= 0.00000198 Iteration 2 RMS(Cart)= 0.00000185 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95317 -0.00018 0.00013 -0.00054 -0.00041 3.95276 R2 4.42478 -0.00290 -0.00081 -0.00080 -0.00161 4.42317 R3 4.67660 -0.00062 -0.00228 0.00145 -0.00083 4.67577 R4 3.95311 -0.00018 0.00012 -0.00056 -0.00044 3.95267 R5 4.26396 0.00493 -0.00048 0.00071 0.00023 4.26419 R6 4.73479 -0.00063 -0.00168 0.00112 -0.00056 4.73423 R7 3.96138 -0.00022 -0.00001 -0.00068 -0.00068 3.96069 R8 4.30363 -0.00003 0.00007 -0.00023 -0.00016 4.30347 A1 1.90223 -0.00012 -0.00092 -0.00017 -0.00109 1.90114 A2 1.93496 -0.00013 0.00087 0.00021 0.00108 1.93605 A3 2.13196 -0.00007 -0.00050 -0.00016 -0.00066 2.13130 A4 1.57747 0.00079 0.00064 -0.00006 0.00058 1.57805 A5 1.90052 -0.00008 -0.00041 0.00022 -0.00019 1.90032 A6 1.93540 -0.00015 0.00054 -0.00002 0.00052 1.93592 A7 1.59868 -0.00089 0.00045 -0.00032 0.00013 1.59882 A8 1.92388 0.00013 -0.00185 -0.00088 -0.00272 1.92116 A9 1.93089 0.00025 -0.00023 0.00022 -0.00001 1.93087 A10 1.90437 0.00022 0.00076 0.00060 0.00137 1.90574 A11 1.92197 0.00011 -0.00103 -0.00059 -0.00162 1.92036 A12 2.11461 -0.00003 0.00157 0.00069 0.00226 2.11687 A13 1.63183 -0.00029 -0.00085 0.00049 -0.00037 1.63146 A14 1.47520 0.00039 -0.00024 -0.00011 -0.00034 1.47486 D1 -1.95791 -0.00014 -0.00103 -0.00019 -0.00122 -1.95913 D2 0.00157 0.00000 0.00000 0.00000 -0.00001 0.00157 D3 1.96127 0.00012 0.00076 -0.00001 0.00074 1.96201 D4 1.92779 0.00017 -0.00060 -0.00017 -0.00077 1.92702 D5 -0.00142 0.00000 0.00000 0.00000 0.00000 -0.00142 D6 -1.92884 -0.00022 0.00011 -0.00021 -0.00010 -1.92895 D7 -0.00155 0.00000 0.00000 0.00000 0.00001 -0.00155 D8 1.93683 -0.00010 0.00069 0.00037 0.00107 1.93789 D9 -1.96023 0.00021 0.00097 0.00073 0.00170 -1.95852 D10 0.00147 0.00000 0.00000 0.00000 -0.00001 0.00147 D11 -1.95455 0.00017 0.00167 0.00096 0.00263 -1.95192 D12 1.96816 -0.00008 -0.00025 -0.00001 -0.00026 1.96789 Item Value Threshold Converged? Maximum Force 0.004933 0.000450 NO RMS Force 0.001025 0.000300 NO Maximum Displacement 0.005665 0.001800 NO RMS Displacement 0.002002 0.001200 NO Predicted change in Energy=-4.560696D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.334692 -0.029993 0.015081 2 13 0 3.013361 -0.016892 -0.020273 3 17 0 -1.334539 -1.865022 -0.075585 4 17 0 1.380451 -0.020385 -1.577654 5 35 0 1.335787 -0.022967 1.840366 6 17 0 -1.351313 1.795823 -0.073972 7 17 0 4.028724 -1.850342 -0.038432 8 35 0 4.142453 1.960627 -0.045961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348265 0.000000 3 Cl 2.091709 4.724709 0.000000 4 Cl 2.340643 2.256512 3.609718 0.000000 5 Br 2.474311 2.505248 3.767582 3.418313 0.000000 6 Cl 2.091664 4.726437 3.660884 3.608629 3.767386 7 Cl 4.728206 2.095908 5.363412 3.568095 3.757805 8 Br 4.900115 2.277300 6.680862 3.728157 3.920492 6 7 8 6 Cl 0.000000 7 Cl 6.499276 0.000000 8 Br 5.496310 3.812674 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 1.994629 -0.239310 -0.221403 2 13 0 -1.266615 0.519071 -0.216485 3 17 0 3.386934 1.307792 -0.429268 4 17 0 0.284347 0.062507 -1.790623 5 35 0 0.412930 0.236764 1.620823 6 17 0 2.561841 -2.252593 -0.217240 7 17 0 -1.833500 2.533770 -0.328129 8 35 0 -2.820294 -1.142821 -0.115053 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5540533 0.2692247 0.2383591 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 790.9476352146 Hartrees. Warning! Br atom 5 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= 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 -0.001009 0.000134 0.000114 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41075888 A.U. after 7 cycles NFock= 7 Conv=0.46D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 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 0.002683506 0.000026261 -0.001543084 2 13 0.003525458 -0.000081586 0.003809641 3 17 0.000007928 0.000083687 0.000071101 4 17 -0.005964695 -0.000030690 -0.001524835 5 35 -0.000330778 0.000005489 -0.000974496 6 17 0.000011045 -0.000083936 0.000073189 7 17 0.000014611 0.000130886 0.000049129 8 35 0.000052926 -0.000050111 0.000039354 ------------------------------------------------------------------- Cartesian Forces: Max 0.005964695 RMS 0.001774189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004959990 RMS 0.001019144 Search for a local minimum. Step number 43 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 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 DE= -6.85D-06 DEPred=-4.56D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 6.23D-03 DXNew= 2.4000D+00 1.8698D-02 Trust test= 1.50D+00 RLast= 6.23D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.02971 0.05332 0.05456 0.06001 0.06561 Eigenvalues --- 0.10688 0.11116 0.13208 0.14570 0.17088 Eigenvalues --- 0.17193 0.18683 0.18997 0.20372 0.21492 Eigenvalues --- 0.22988 0.24781 5.49305 RFO step: Lambda=-8.53856542D-06 EMin= 2.97102709D-02 Quartic linear search produced a step of 1.13247. Iteration 1 RMS(Cart)= 0.00239882 RMS(Int)= 0.00000358 Iteration 2 RMS(Cart)= 0.00000357 RMS(Int)= 0.00000083 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000083 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95276 -0.00008 -0.00047 -0.00045 -0.00092 3.95184 R2 4.42317 -0.00280 -0.00182 -0.00044 -0.00226 4.42091 R3 4.67577 -0.00057 -0.00094 0.00166 0.00073 4.67650 R4 3.95267 -0.00008 -0.00050 -0.00049 -0.00099 3.95168 R5 4.26419 0.00496 0.00026 0.00106 0.00132 4.26551 R6 4.73423 -0.00058 -0.00063 -0.00592 -0.00655 4.72768 R7 3.96069 -0.00011 -0.00078 -0.00024 -0.00102 3.95967 R8 4.30347 -0.00002 -0.00018 0.00035 0.00017 4.30364 A1 1.90114 -0.00004 -0.00123 0.00043 -0.00080 1.90034 A2 1.93605 -0.00021 0.00123 -0.00014 0.00109 1.93714 A3 2.13130 -0.00004 -0.00075 -0.00004 -0.00079 2.13051 A4 1.57805 0.00075 0.00066 -0.00100 -0.00035 1.57771 A5 1.90032 -0.00002 -0.00022 0.00087 0.00065 1.90098 A6 1.93592 -0.00022 0.00059 -0.00031 0.00028 1.93620 A7 1.59882 -0.00092 0.00015 0.00045 0.00060 1.59942 A8 1.92116 0.00029 -0.00308 -0.00055 -0.00363 1.91753 A9 1.93087 0.00029 -0.00002 0.00041 0.00039 1.93127 A10 1.90574 0.00016 0.00155 0.00159 0.00314 1.90887 A11 1.92036 0.00016 -0.00183 0.00049 -0.00134 1.91902 A12 2.11687 -0.00016 0.00256 -0.00174 0.00081 2.11768 A13 1.63146 -0.00026 -0.00042 -0.00022 -0.00064 1.63082 A14 1.47486 0.00043 -0.00039 0.00077 0.00038 1.47524 D1 -1.95913 -0.00005 -0.00138 0.00046 -0.00092 -1.96005 D2 0.00157 0.00000 -0.00001 0.00000 0.00000 0.00157 D3 1.96201 0.00005 0.00084 -0.00057 0.00027 1.96228 D4 1.92702 0.00024 -0.00087 0.00003 -0.00084 1.92618 D5 -0.00142 0.00000 0.00000 -0.00001 0.00000 -0.00142 D6 -1.92895 -0.00025 -0.00012 -0.00049 -0.00061 -1.92955 D7 -0.00155 0.00000 0.00001 -0.00001 0.00000 -0.00155 D8 1.93789 -0.00015 0.00121 0.00179 0.00300 1.94089 D9 -1.95852 0.00016 0.00193 -0.00081 0.00112 -1.95740 D10 0.00147 0.00000 -0.00001 0.00001 0.00000 0.00147 D11 -1.95192 0.00002 0.00298 0.00015 0.00313 -1.94880 D12 1.96789 -0.00003 -0.00030 0.00073 0.00043 1.96832 Item Value Threshold Converged? Maximum Force 0.004960 0.000450 NO RMS Force 0.001019 0.000300 NO Maximum Displacement 0.007662 0.001800 NO RMS Displacement 0.002399 0.001200 NO Predicted change in Energy=-9.094805D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.333844 -0.029826 0.015203 2 13 0 3.012842 -0.017170 -0.017956 3 17 0 -1.333800 -1.864254 -0.075244 4 17 0 1.380363 -0.022694 -1.576794 5 35 0 1.337594 -0.020388 1.840119 6 17 0 -1.351166 1.794906 -0.075755 7 17 0 4.027021 -1.850586 -0.042487 8 35 0 4.141221 1.960862 -0.043516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.346874 0.000000 3 Cl 2.091224 4.723167 0.000000 4 Cl 2.339446 2.257209 3.607309 0.000000 5 Br 2.474695 2.501782 3.768927 3.417182 0.000000 6 Cl 2.091140 4.725625 3.659202 3.608052 3.767665 7 Cl 4.726059 2.095369 5.360939 3.563718 3.758569 8 Br 4.898213 2.277390 6.678950 3.729312 3.915834 6 7 8 6 Cl 0.000000 7 Cl 6.497354 0.000000 8 Br 5.494988 3.813159 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 1.994020 -0.238422 -0.220899 2 13 0 -1.265709 0.520319 -0.213657 3 17 0 3.386499 1.308628 -0.423026 4 17 0 0.286250 0.070364 -1.789715 5 35 0 0.409669 0.230107 1.621499 6 17 0 2.562025 -2.250939 -0.224327 7 17 0 -1.831442 2.534738 -0.326047 8 35 0 -2.818946 -1.142453 -0.118008 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5542433 0.2694091 0.2385282 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 791.1882659730 Hartrees. Warning! Br atom 5 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= 4116. 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 -0.001492 0.000295 0.000002 Ang= -0.17 deg. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41077138 A.U. after 7 cycles NFock= 7 Conv=0.77D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 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 0.002743976 0.000007803 -0.001659056 2 13 0.003576209 0.000081821 0.003470251 3 17 -0.000062380 -0.000081312 0.000135087 4 17 -0.005912566 0.000056139 -0.001537810 5 35 -0.000525429 -0.000064498 -0.000689377 6 17 -0.000053418 0.000086954 0.000110714 7 17 0.000150604 -0.000026442 0.000147097 8 35 0.000083005 -0.000060463 0.000023094 ------------------------------------------------------------------- Cartesian Forces: Max 0.005912566 RMS 0.001747736 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004961363 RMS 0.001014877 Search for a local minimum. Step number 44 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 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 DE= -1.25D-05 DEPred=-9.09D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.02D-02 DXNew= 2.4000D+00 3.0738D-02 Trust test= 1.37D+00 RLast= 1.02D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 Use linear search instead of GDIIS. Eigenvalues --- 0.03150 0.04694 0.05642 0.06133 0.06637 Eigenvalues --- 0.10609 0.11113 0.12295 0.14566 0.16093 Eigenvalues --- 0.17089 0.17203 0.18685 0.20370 0.21489 Eigenvalues --- 0.23004 0.26767 3.84608 RFO step: Lambda=-1.43795914D-05 EMin= 3.14979102D-02 Quartic linear search produced a step of 1.17262. Iteration 1 RMS(Cart)= 0.00418168 RMS(Int)= 0.00000935 Iteration 2 RMS(Cart)= 0.00000963 RMS(Int)= 0.00000180 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000180 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95184 0.00010 -0.00107 -0.00097 -0.00205 3.94979 R2 4.42091 -0.00272 -0.00265 -0.00305 -0.00570 4.41522 R3 4.67650 -0.00054 0.00085 -0.00018 0.00067 4.67716 R4 3.95168 0.00010 -0.00116 -0.00102 -0.00218 3.94950 R5 4.26551 0.00496 0.00155 0.00153 0.00307 4.26858 R6 4.72768 -0.00028 -0.00768 0.00741 -0.00027 4.72741 R7 3.95967 0.00009 -0.00119 -0.00184 -0.00303 3.95664 R8 4.30364 -0.00001 0.00020 -0.00095 -0.00075 4.30290 A1 1.90034 0.00005 -0.00094 -0.00090 -0.00184 1.89850 A2 1.93714 -0.00032 0.00128 0.00071 0.00199 1.93913 A3 2.13051 0.00001 -0.00093 -0.00043 -0.00136 2.12915 A4 1.57771 0.00077 -0.00041 0.00069 0.00028 1.57799 A5 1.90098 0.00002 0.00076 0.00005 0.00081 1.90178 A6 1.93620 -0.00030 0.00033 0.00014 0.00047 1.93667 A7 1.59942 -0.00095 0.00071 -0.00213 -0.00142 1.59800 A8 1.91753 0.00046 -0.00426 -0.00149 -0.00574 1.91178 A9 1.93127 0.00029 0.00046 0.00106 0.00152 1.93278 A10 1.90887 0.00004 0.00368 0.00061 0.00428 1.91316 A11 1.91902 0.00020 -0.00157 -0.00216 -0.00373 1.91529 A12 2.11768 -0.00023 0.00095 0.00275 0.00370 2.12138 A13 1.63082 -0.00022 -0.00075 0.00171 0.00096 1.63178 A14 1.47524 0.00041 0.00045 -0.00027 0.00017 1.47541 D1 -1.96005 0.00005 -0.00108 -0.00093 -0.00200 -1.96205 D2 0.00157 0.00000 0.00000 -0.00004 -0.00004 0.00152 D3 1.96228 -0.00003 0.00031 0.00037 0.00068 1.96296 D4 1.92618 0.00032 -0.00099 -0.00055 -0.00154 1.92464 D5 -0.00142 0.00000 0.00000 0.00004 0.00004 -0.00138 D6 -1.92955 -0.00029 -0.00071 -0.00031 -0.00102 -1.93058 D7 -0.00155 0.00000 0.00000 0.00004 0.00004 -0.00151 D8 1.94089 -0.00026 0.00352 -0.00040 0.00311 1.94401 D9 -1.95740 0.00012 0.00132 0.00308 0.00440 -1.95300 D10 0.00147 0.00000 0.00000 -0.00004 -0.00004 0.00143 D11 -1.94880 -0.00013 0.00367 0.00228 0.00595 -1.94284 D12 1.96832 -0.00003 0.00050 -0.00016 0.00035 1.96867 Item Value Threshold Converged? Maximum Force 0.004961 0.000450 NO RMS Force 0.001015 0.000300 NO Maximum Displacement 0.013852 0.001800 NO RMS Displacement 0.004179 0.001200 NO Predicted change in Energy=-1.461195D-05 Optimization stopped. -- Number of steps exceeded, NStep= 44 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.0901 -DE/DX = 0.0001 ! ! R2 R(1,4) 2.3364 -DE/DX = -0.0027 ! ! R3 R(1,5) 2.475 -DE/DX = -0.0005 ! ! R4 R(1,6) 2.09 -DE/DX = 0.0001 ! ! R5 R(2,4) 2.2588 -DE/DX = 0.005 ! ! R6 R(2,5) 2.5016 -DE/DX = -0.0003 ! ! R7 R(2,7) 2.0938 -DE/DX = 0.0001 ! ! R8 R(2,8) 2.277 -DE/DX = 0.0 ! ! A1 A(3,1,4) 108.7762 -DE/DX = 0.0001 ! ! A2 A(3,1,5) 111.1038 -DE/DX = -0.0003 ! ! A3 A(3,1,6) 121.9913 -DE/DX = 0.0 ! ! A4 A(4,1,5) 90.4121 -DE/DX = 0.0008 ! ! A5 A(4,1,6) 108.9642 -DE/DX = 0.0 ! ! A6 A(5,1,6) 110.9631 -DE/DX = -0.0003 ! ! A7 A(4,2,5) 91.5588 -DE/DX = -0.001 ! ! A8 A(4,2,7) 109.5372 -DE/DX = 0.0005 ! ! A9 A(4,2,8) 110.7403 -DE/DX = 0.0003 ! ! A10 A(5,2,7) 109.6158 -DE/DX = 0.0 ! ! A11 A(5,2,8) 109.7383 -DE/DX = 0.0002 ! ! A12 A(7,2,8) 121.5462 -DE/DX = -0.0002 ! ! A13 A(1,4,2) 93.4944 -DE/DX = -0.0002 ! ! A14 A(1,5,2) 84.5346 -DE/DX = 0.0004 ! ! D1 D(3,1,4,2) -112.417 -DE/DX = 0.0 ! ! D2 D(5,1,4,2) 0.0873 -DE/DX = 0.0 ! ! D3 D(6,1,4,2) 112.4694 -DE/DX = 0.0 ! ! D4 D(3,1,5,2) 110.2737 -DE/DX = 0.0003 ! ! D5 D(4,1,5,2) -0.079 -DE/DX = 0.0 ! ! D6 D(6,1,5,2) -110.6139 -DE/DX = -0.0003 ! ! D7 D(5,2,4,1) -0.0864 -DE/DX = 0.0 ! ! D8 D(7,2,4,1) 111.3833 -DE/DX = -0.0003 ! ! D9 D(8,2,4,1) -111.8986 -DE/DX = 0.0001 ! ! D10 D(4,2,5,1) 0.0817 -DE/DX = 0.0 ! ! D11 D(7,2,5,1) -111.3167 -DE/DX = -0.0001 ! ! D12 D(8,2,5,1) 112.7964 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.333844 -0.029826 0.015203 2 13 0 3.012842 -0.017170 -0.017956 3 17 0 -1.333800 -1.864254 -0.075244 4 17 0 1.380363 -0.022694 -1.576794 5 35 0 1.337594 -0.020388 1.840119 6 17 0 -1.351166 1.794906 -0.075755 7 17 0 4.027021 -1.850586 -0.042487 8 35 0 4.141221 1.960862 -0.043516 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.346874 0.000000 3 Cl 2.091224 4.723167 0.000000 4 Cl 2.339446 2.257209 3.607309 0.000000 5 Br 2.474695 2.501782 3.768927 3.417182 0.000000 6 Cl 2.091140 4.725625 3.659202 3.608052 3.767665 7 Cl 4.726059 2.095369 5.360939 3.563718 3.758569 8 Br 4.898213 2.277390 6.678950 3.729312 3.915834 6 7 8 6 Cl 0.000000 7 Cl 6.497354 0.000000 8 Br 5.494988 3.813159 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 1.994020 -0.238422 -0.220899 2 13 0 -1.265709 0.520319 -0.213657 3 17 0 3.386499 1.308628 -0.423026 4 17 0 0.286250 0.070364 -1.789715 5 35 0 0.409669 0.230107 1.621499 6 17 0 2.562025 -2.250939 -0.224327 7 17 0 -1.831442 2.534738 -0.326047 8 35 0 -2.818946 -1.142453 -0.118008 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5542433 0.2694091 0.2385282 ********************************************************************** 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 -- -101.59211-101.53900-101.53894-101.53568 -56.16330 Alpha occ. eigenvalues -- -56.15901 -9.52792 -9.47277 -9.47272 -9.46945 Alpha occ. eigenvalues -- -7.28603 -7.28493 -7.28158 -7.23242 -7.23237 Alpha occ. eigenvalues -- -7.22907 -7.22772 -7.22767 -7.22751 -7.22746 Alpha occ. eigenvalues -- -7.22440 -7.22420 -4.25110 -4.24830 -2.80528 Alpha occ. eigenvalues -- -2.80440 -2.80232 -2.80227 -2.80144 -2.79964 Alpha occ. eigenvalues -- -0.90185 -0.84472 -0.83695 -0.83316 -0.82809 Alpha occ. eigenvalues -- -0.77787 -0.50636 -0.49693 -0.44607 -0.43217 Alpha occ. eigenvalues -- -0.42723 -0.40583 -0.39980 -0.39171 -0.38381 Alpha occ. eigenvalues -- -0.36571 -0.36025 -0.35727 -0.34974 -0.34833 Alpha occ. eigenvalues -- -0.34490 -0.34011 -0.32045 -0.31726 Alpha virt. eigenvalues -- -0.06606 -0.05567 -0.03073 0.01395 0.01680 Alpha virt. eigenvalues -- 0.02919 0.03050 0.04941 0.08660 0.11692 Alpha virt. eigenvalues -- 0.13418 0.14717 0.15641 0.17583 0.18220 Alpha virt. eigenvalues -- 0.20593 0.29643 0.32356 0.33317 0.33433 Alpha virt. eigenvalues -- 0.33565 0.34592 0.36767 0.39183 0.39942 Alpha virt. eigenvalues -- 0.43011 0.43465 0.44078 0.46671 0.47044 Alpha virt. eigenvalues -- 0.49485 0.50927 0.51592 0.53529 0.54055 Alpha virt. eigenvalues -- 0.55923 0.57028 0.58783 0.59512 0.61155 Alpha virt. eigenvalues -- 0.61403 0.62787 0.63949 0.64811 0.65141 Alpha virt. eigenvalues -- 0.66747 0.68857 0.74312 0.80941 0.83192 Alpha virt. eigenvalues -- 0.83987 0.84874 0.85023 0.85289 0.85714 Alpha virt. eigenvalues -- 0.86004 0.87267 0.91556 0.92361 0.94093 Alpha virt. eigenvalues -- 0.96688 0.97107 1.00633 1.04650 1.10580 Alpha virt. eigenvalues -- 1.22761 1.25138 1.27491 19.27437 19.58195 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.286365 -0.041358 0.418270 0.183061 0.227172 0.417707 2 Al -0.041358 11.311758 -0.004032 0.206680 0.209158 -0.003965 3 Cl 0.418270 -0.004032 16.818530 -0.017697 -0.017498 -0.017063 4 Cl 0.183061 0.206680 -0.017697 16.891029 -0.048673 -0.017763 5 Br 0.227172 0.209158 -0.017498 -0.048673 6.805047 -0.017612 6 Cl 0.417707 -0.003965 -0.017063 -0.017763 -0.017612 16.818216 7 Cl -0.004866 0.413574 0.000043 -0.019775 -0.017790 -0.000002 8 Br -0.002377 0.443760 -0.000002 -0.019328 -0.018129 0.000020 7 8 1 Al -0.004866 -0.002377 2 Al 0.413574 0.443760 3 Cl 0.000043 -0.000002 4 Cl -0.019775 -0.019328 5 Br -0.017790 -0.018129 6 Cl -0.000002 0.000020 7 Cl 16.833643 -0.017272 8 Br -0.017272 6.766924 Mulliken charges: 1 1 Al 0.516025 2 Al 0.464425 3 Cl -0.180551 4 Cl -0.157534 5 Br -0.121674 6 Cl -0.179538 7 Cl -0.187555 8 Br -0.153597 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.516025 2 Al 0.464425 3 Cl -0.180551 4 Cl -0.157534 5 Br -0.121674 6 Cl -0.179538 7 Cl -0.187555 8 Br -0.153597 Electronic spatial extent (au): = 3149.7065 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3870 Y= 0.0094 Z= -0.0511 Tot= 0.3904 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.0031 YY= -114.3613 ZZ= -103.5578 XY= 0.1915 XZ= 0.4838 YZ= 0.4729 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6957 YY= -3.0539 ZZ= 7.7496 XY= 0.1915 XZ= 0.4838 YZ= 0.4729 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -87.9392 YYY= -35.4883 ZZZ= 48.6696 XYY= -29.4001 XXY= -11.3557 XXZ= 21.4550 XZZ= -26.3007 YZZ= -10.3094 YYZ= 19.2600 XYZ= -0.2597 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3042.4538 YYYY= -1301.6085 ZZZZ= -636.6697 XXXY= 116.7310 XXXZ= 42.5822 YYYX= 138.2100 YYYZ= 17.3883 ZZZX= 32.1378 ZZZY= 18.0268 XXYY= -732.7366 XXZZ= -582.6944 YYZZ= -327.7154 XXYZ= 7.2274 YYXZ= 10.3275 ZZXY= 33.7527 N-N= 7.911882659730D+02 E-N=-7.166412883646D+03 KE= 2.329895715514D+03 It is also a good rule not to put too much confidence in experimental results until they have been confirmed by Theory. -- Sir Arthur Eddington Error termination request processed by link 9999. Error termination via Lnk1e in /apps/gaussian/g09_d01/g09/l9999.exe at Mon Jan 27 14:56:08 2014. Job cpu time: 0 days 0 hours 27 minutes 42.5 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1