Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/86604/Gau-27771.inp" -scrdir="/home/scan-user-1/run/86604/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 27772. 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.6363569.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 C2v 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 3.22737 -1.90658 -0.00004 Br 3.30851 1.98888 0.00006 Br -0.60094 1.98892 0. Cl 1.38016 -0.02492 -1.05554 Cl 1.29651 -0.01885 1.07914 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(1,6) 2.39 estimate D2E/DX2 ! ! R3 R(1,7) 1.2607 estimate D2E/DX2 ! ! R4 R(1,8) 1.2375 estimate D2E/DX2 ! ! R5 R(2,4) 2.24 estimate D2E/DX2 ! ! R6 R(2,5) 2.39 estimate D2E/DX2 ! ! R7 R(2,7) 1.2326 estimate D2E/DX2 ! ! R8 R(2,8) 1.2974 estimate D2E/DX2 ! ! A1 A(3,1,6) 114.5661 estimate D2E/DX2 ! ! A2 A(3,1,7) 107.07 estimate D2E/DX2 ! ! A3 A(3,1,8) 105.466 estimate D2E/DX2 ! ! A4 A(6,1,7) 107.3093 estimate D2E/DX2 ! ! A5 A(6,1,8) 105.2156 estimate D2E/DX2 ! ! A6 A(7,1,8) 117.5463 estimate D2E/DX2 ! ! A7 A(4,2,5) 114.5661 estimate D2E/DX2 ! ! A8 A(4,2,7) 106.0844 estimate D2E/DX2 ! ! A9 A(4,2,8) 107.5796 estimate D2E/DX2 ! ! A10 A(5,2,7) 106.3309 estimate D2E/DX2 ! ! A11 A(5,2,8) 107.3389 estimate D2E/DX2 ! ! A12 A(7,2,8) 115.1898 estimate D2E/DX2 ! ! A13 A(1,7,2) 64.2403 estimate D2E/DX2 ! ! A14 A(1,8,2) 63.0236 estimate D2E/DX2 ! ! D1 D(3,1,7,2) -118.3444 estimate D2E/DX2 ! ! D2 D(6,1,7,2) 118.2043 estimate D2E/DX2 ! ! D3 D(8,1,7,2) 0.001 estimate D2E/DX2 ! ! D4 D(3,1,8,2) 119.1969 estimate D2E/DX2 ! ! D5 D(6,1,8,2) -119.3172 estimate D2E/DX2 ! ! D6 D(7,1,8,2) -0.001 estimate D2E/DX2 ! ! D7 D(4,2,7,1) 118.8799 estimate D2E/DX2 ! ! D8 D(5,2,7,1) -118.752 estimate D2E/DX2 ! ! D9 D(8,2,7,1) -0.001 estimate D2E/DX2 ! ! D10 D(4,2,8,1) -118.0455 estimate D2E/DX2 ! ! D11 D(5,2,8,1) 118.1896 estimate D2E/DX2 ! ! D12 D(7,2,8,1) 0.001 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 3.227368 -1.906577 -0.000039 5 35 0 3.308511 1.988876 0.000057 6 35 0 -0.600944 1.988922 0.000000 7 17 0 1.380159 -0.024920 -1.055542 8 17 0 1.296512 -0.018854 1.079139 --------------------------------------------------------------------- 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 3.160083 2.240000 3.747309 0.000000 5 Br 3.300879 2.390000 5.461800 3.896298 0.000000 6 Br 2.390000 3.300851 3.896298 5.461766 3.909455 7 Cl 1.260718 1.232627 2.874879 2.840230 2.981308 8 Cl 1.237518 1.297393 2.833280 2.907977 3.040318 6 7 8 6 Br 0.000000 7 Cl 3.015709 0.000000 8 Cl 2.965813 2.136329 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 0.663474 0.462281 -0.005335 2 13 0 -0.662388 0.472887 0.000264 3 17 0 1.889227 2.337141 -0.010894 4 17 0 -1.857928 2.367158 0.004937 5 35 0 -1.970223 -1.527521 0.006204 6 35 0 1.939072 -1.558838 -0.010362 7 17 0 -0.030303 0.470596 -1.057958 8 17 0 0.062310 0.464244 1.076353 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5820033 0.5307775 0.3042339 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 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 7 17 No pseudopotential on this center. 8 17 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+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 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.2518010000D+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 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 **** 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 1159.6106377218 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= 718 LenP2D= 4693. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.02D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=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) = -2347.77250278 A.U. after 16 cycles NFock= 16 Conv=0.36D-08 -V/T= 1.9991 ********************************************************************** 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 -- -101.64021-101.63654-101.51715-101.51586 -56.23928 Alpha occ. eigenvalues -- -56.23520 -9.70422 -9.69369 -9.45022 -9.44904 Alpha occ. eigenvalues -- -7.46379 -7.45343 -7.44414 -7.43394 -7.43173 Alpha occ. eigenvalues -- -7.42354 -7.20934 -7.20811 -7.20551 -7.20538 Alpha occ. eigenvalues -- -7.20438 -7.20417 -4.61961 -4.51484 -3.18159 Alpha occ. eigenvalues -- -3.16065 -3.10574 -3.05418 -3.01518 -2.99910 Alpha occ. eigenvalues -- -1.17789 -1.08895 -0.83096 -0.82206 -0.78284 Alpha occ. eigenvalues -- -0.76966 -0.72245 -0.68163 -0.65827 -0.65162 Alpha occ. eigenvalues -- -0.61893 -0.57228 -0.40737 -0.38690 -0.36182 Alpha occ. eigenvalues -- -0.35439 -0.34433 -0.33760 -0.33214 -0.32151 Alpha occ. eigenvalues -- -0.31515 -0.30871 -0.30585 -0.29284 Alpha virt. eigenvalues -- -0.08215 -0.07059 -0.00747 0.01091 0.03804 Alpha virt. eigenvalues -- 0.04532 0.04660 0.05820 0.06966 0.07097 Alpha virt. eigenvalues -- 0.09069 0.12053 0.13245 0.13547 0.16178 Alpha virt. eigenvalues -- 0.17191 0.18830 0.21114 0.27752 0.28445 Alpha virt. eigenvalues -- 0.32855 0.35725 0.39548 0.40323 0.41993 Alpha virt. eigenvalues -- 0.43992 0.45683 0.46048 0.47808 0.49452 Alpha virt. eigenvalues -- 0.49878 0.51815 0.54257 0.57598 0.59307 Alpha virt. eigenvalues -- 0.59663 0.62156 0.65193 0.65538 0.67913 Alpha virt. eigenvalues -- 0.68388 0.70713 0.71962 0.77727 0.82390 Alpha virt. eigenvalues -- 0.83438 0.86276 0.86488 0.87215 0.87453 Alpha virt. eigenvalues -- 0.90774 0.91667 0.94055 0.94451 0.99074 Alpha virt. eigenvalues -- 1.08728 1.09468 1.14549 1.18360 1.20695 Alpha virt. eigenvalues -- 1.24094 1.30488 1.37782 1.40424 1.48648 Alpha virt. eigenvalues -- 1.79420 2.15844 4.43304 19.64410 19.66768 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 14.486966 -2.420967 0.437158 -0.040171 0.006857 0.422656 2 Al -2.420967 14.436905 -0.045922 0.430205 0.418981 0.003851 3 Cl 0.437158 -0.045922 16.980301 -0.007507 -0.000516 -0.014586 4 Cl -0.040171 0.430205 -0.007507 16.973996 -0.014911 -0.000517 5 Br 0.006857 0.418981 -0.000516 -0.014911 6.880298 -0.011024 6 Br 0.422656 0.003851 -0.014586 -0.000517 -0.011024 6.886897 7 Cl 0.041020 0.211952 -0.045692 -0.053084 -0.044157 -0.036714 8 Cl 0.246495 0.071688 -0.054392 -0.041169 -0.033972 -0.046420 7 8 1 Al 0.041020 0.246495 2 Al 0.211952 0.071688 3 Cl -0.045692 -0.054392 4 Cl -0.053084 -0.041169 5 Br -0.044157 -0.033972 6 Br -0.036714 -0.046420 7 Cl 16.674836 -0.324825 8 Cl -0.324825 16.571166 Mulliken charges: 1 1 Al -0.180014 2 Al -0.106692 3 Cl -0.248844 4 Cl -0.246842 5 Br -0.201557 6 Br -0.204144 7 Cl 0.576664 8 Cl 0.611429 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al -0.180014 2 Al -0.106692 3 Cl -0.248844 4 Cl -0.246842 5 Br -0.201557 6 Br -0.204144 7 Cl 0.576664 8 Cl 0.611429 Electronic spatial extent (au): = 1878.6686 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0220 Y= 0.2756 Z= 0.0401 Tot= 0.2794 Quadrupole moment (field-independent basis, Debye-Ang): XX= -120.3395 YY= -117.8355 ZZ= -90.4702 XY= 0.0398 XZ= 0.6609 YZ= -0.0099 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.7911 YY= -8.2871 ZZ= 19.0782 XY= 0.0398 XZ= 0.6609 YZ= -0.0099 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.3012 YYY= -120.7410 ZZZ= 0.0541 XYY= -0.7554 XXY= -39.4890 XXZ= 0.1061 XZZ= -0.0253 YZZ= -27.4651 YYZ= 0.0089 XYZ= 0.2202 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1555.7022 YYYY= -1542.7317 ZZZZ= -242.6254 XXXY= -0.5901 XXXZ= 1.2492 YYYX= 0.2383 YYYZ= 0.1427 ZZZX= 1.6606 ZZZY= 0.1917 XXYY= -541.0879 XXZZ= -292.6424 YYZZ= -293.3553 XXYZ= 0.0850 YYXZ= 1.1729 ZZXY= 0.0711 N-N= 1.159610637722D+03 E-N=-7.902114807664D+03 KE= 2.349941636896D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 718 LenP2D= 4693. 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 -3.409396736 -0.008948955 -0.239018084 2 13 3.353037217 -0.006786524 0.488129099 3 17 -0.004397008 0.011764641 -0.002250312 4 17 0.002841734 0.013522781 0.002373206 5 35 0.010146007 -0.004233689 0.001942695 6 35 -0.011728433 -0.002427438 -0.002361370 7 17 -0.061455193 -0.011428435 -3.814104374 8 17 0.120952411 0.008537619 3.565289140 ------------------------------------------------------------------- Cartesian Forces: Max 3.814104374 RMS 1.449716813 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 2.693027913 RMS 0.866453095 Search for a local minimum. Step number 1 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.08882 0.08882 0.13893 0.16123 0.17088 Eigenvalues --- 0.17088 0.18662 0.20086 0.20393 0.22346 Eigenvalues --- 0.22358 0.22580 0.22587 0.25000 8.03064 Eigenvalues --- 15.28862 17.34000 17.34000 RFO step: Lambda=-1.81420742D+00 EMin= 8.88201638D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.528 Iteration 1 RMS(Cart)= 0.07169583 RMS(Int)= 0.00211934 Iteration 2 RMS(Cart)= 0.00187464 RMS(Int)= 0.00039562 Iteration 3 RMS(Cart)= 0.00000371 RMS(Int)= 0.00039560 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00039560 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23299 -0.00752 0.00000 -0.00200 -0.00200 4.23099 R2 4.51645 0.00430 0.00000 0.00119 0.00119 4.51764 R3 2.38241 2.38380 0.00000 0.06682 0.06703 2.44944 R4 2.33857 2.56733 0.00000 0.07123 0.07148 2.41005 R5 4.23299 -0.00984 0.00000 -0.00262 -0.00262 4.23037 R6 4.51645 0.00192 0.00000 0.00053 0.00053 4.51698 R7 2.32933 2.69303 0.00000 0.07381 0.07356 2.40289 R8 2.45172 2.20865 0.00000 0.05977 0.05957 2.51129 A1 1.99956 -0.02739 0.00000 -0.00628 -0.00742 1.99214 A2 1.86872 0.12942 0.00000 0.03110 0.03095 1.89968 A3 1.84073 0.14188 0.00000 0.03418 0.03400 1.87473 A4 1.87290 0.13035 0.00000 0.03137 0.03126 1.90417 A5 1.83636 0.14496 0.00000 0.03498 0.03482 1.87118 A6 2.05157 -0.54176 0.00000 -0.13076 -0.13032 1.92125 A7 1.99956 -0.02608 0.00000 -0.00611 -0.00711 1.99245 A8 1.85152 0.11609 0.00000 0.03152 0.03149 1.88301 A9 1.87762 0.10392 0.00000 0.02839 0.02840 1.90602 A10 1.85583 0.11705 0.00000 0.03178 0.03178 1.88761 A11 1.87342 0.10722 0.00000 0.02926 0.02931 1.90272 A12 2.01044 -0.44006 0.00000 -0.12079 -0.12098 1.88946 A13 1.12120 0.44390 0.00000 0.12553 0.12532 1.24652 A14 1.09997 0.53792 0.00000 0.12602 0.12599 1.22596 D1 -2.06550 0.05952 0.00000 0.01454 0.01501 -2.05049 D2 2.06305 -0.05717 0.00000 -0.01389 -0.01437 2.04868 D3 0.00002 -0.00050 0.00000 -0.00012 -0.00010 -0.00008 D4 2.08038 -0.05660 0.00000 -0.01388 -0.01448 2.06590 D5 -2.08248 0.05247 0.00000 0.01280 0.01342 -2.06905 D6 -0.00002 0.00047 0.00000 0.00012 0.00010 0.00008 D7 2.07485 -0.04769 0.00000 -0.01350 -0.01411 2.06074 D8 -2.07261 0.04504 0.00000 0.01281 0.01343 -2.05919 D9 -0.00002 0.00046 0.00000 0.00012 0.00010 0.00008 D10 -2.06028 0.04834 0.00000 0.01380 0.01428 -2.04600 D11 2.06280 -0.04459 0.00000 -0.01278 -0.01329 2.04951 D12 0.00002 -0.00047 0.00000 -0.00012 -0.00010 -0.00008 Item Value Threshold Converged? Maximum Force 2.693028 0.000450 NO RMS Force 0.866453 0.000300 NO Maximum Displacement 0.181000 0.001800 NO RMS Displacement 0.072765 0.001200 NO Predicted change in Energy=-7.879136D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.603765 -0.021889 -0.002172 2 13 0 2.102645 -0.021877 0.002555 3 17 0 -0.612469 -1.901684 -0.000571 4 17 0 3.318296 -1.901661 0.001073 5 35 0 3.402748 1.983909 0.000980 6 35 0 -0.696725 1.984062 -0.000465 7 17 0 1.377592 -0.024811 -1.042022 8 17 0 1.303311 -0.018995 1.064191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 1.498888 0.000000 3 Cl 2.238941 3.302352 0.000000 4 Cl 3.301853 2.238615 3.930765 0.000000 5 Br 3.443478 2.390282 5.587469 3.886488 0.000000 6 Br 2.390631 3.443875 3.886659 5.587418 4.099473 7 Cl 1.296189 1.271555 2.927049 2.894296 3.037115 8 Cl 1.275344 1.328915 2.889368 2.955472 3.090255 6 7 8 6 Br 0.000000 7 Cl 3.069723 0.000000 8 Cl 3.024214 2.107530 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 0.747839 0.464521 -0.006850 2 13 0 -0.751017 0.468383 0.002082 3 17 0 1.968925 2.341168 -0.009038 4 17 0 -1.961807 2.351301 0.003633 5 35 0 -2.056296 -1.534038 0.004556 6 35 0 2.043143 -1.544783 -0.008390 7 17 0 -0.028892 0.469241 -1.044526 8 17 0 0.051283 0.463640 1.061471 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5860849 0.4853467 0.2890453 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 1130.0804093905 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= 713 LenP2D= 4659. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.85D-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= 0.999996 0.000013 0.000668 -0.002734 Ang= 0.32 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) = -2348.61111003 A.U. after 16 cycles NFock= 16 Conv=0.76D-08 -V/T= 2.0003 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 713 LenP2D= 4659. 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 -2.853529089 -0.008351775 -0.194459171 2 13 2.786350505 -0.006771668 0.370191435 3 17 0.000708264 0.014412911 -0.001791284 4 17 -0.001823875 0.015531799 0.001835357 5 35 0.004896213 -0.006672682 0.001497328 6 35 -0.006031286 -0.005516662 -0.001892077 7 17 -0.058383098 -0.009435186 -3.177660867 8 17 0.127812365 0.006803263 3.002279279 ------------------------------------------------------------------- Cartesian Forces: Max 3.177660867 RMS 1.211284424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 2.250562992 RMS 0.721760677 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= -8.39D-01 DEPred=-7.88D-01 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.02D-01 DXNew= 5.0454D-01 9.0712D-01 Trust test= 1.06D+00 RLast= 3.02D-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)= 0.12810734 RMS(Int)= 0.02109875 Iteration 2 RMS(Cart)= 0.02579506 RMS(Int)= 0.00249465 Iteration 3 RMS(Cart)= 0.00033500 RMS(Int)= 0.00246701 Iteration 4 RMS(Cart)= 0.00000038 RMS(Int)= 0.00246701 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23099 -0.01249 -0.00400 0.00000 -0.00400 4.22698 R2 4.51764 -0.00135 0.00239 0.00000 0.00239 4.52002 R3 2.44944 2.01247 0.13406 0.00000 0.13491 2.58435 R4 2.41005 2.17899 0.14296 0.00000 0.14415 2.55420 R5 4.23037 -0.01403 -0.00523 0.00000 -0.00523 4.22513 R6 4.51698 -0.00294 0.00107 0.00000 0.00107 4.51804 R7 2.40289 2.25056 0.14713 0.00000 0.14595 2.54884 R8 2.51129 1.86893 0.11913 0.00000 0.11829 2.62957 A1 1.99214 -0.01995 -0.01484 0.00000 -0.02177 1.97036 A2 1.89968 0.07354 0.06191 0.00000 0.06117 1.96085 A3 1.87473 0.08227 0.06799 0.00000 0.06690 1.94162 A4 1.90417 0.07455 0.06253 0.00000 0.06201 1.96617 A5 1.87118 0.08485 0.06965 0.00000 0.06872 1.93990 A6 1.92125 -0.31451 -0.26065 0.00000 -0.25759 1.66365 A7 1.99245 -0.01845 -0.01421 0.00000 -0.02031 1.97214 A8 1.88301 0.06249 0.06297 0.00000 0.06273 1.94574 A9 1.90602 0.05429 0.05681 0.00000 0.05700 1.96302 A10 1.88761 0.06353 0.06357 0.00000 0.06353 1.95114 A11 1.90272 0.05690 0.05861 0.00000 0.05895 1.96168 A12 1.88946 -0.23458 -0.24196 0.00000 -0.24282 1.64664 A13 1.24652 0.23592 0.25063 0.00000 0.24903 1.49555 A14 1.22596 0.31316 0.25198 0.00000 0.25138 1.47734 D1 -2.05049 0.03751 0.03002 0.00000 0.03305 -2.01744 D2 2.04868 -0.03567 -0.02875 0.00000 -0.03189 2.01680 D3 -0.00008 -0.00037 -0.00020 0.00000 -0.00007 -0.00016 D4 2.06590 -0.03744 -0.02895 0.00000 -0.03272 2.03318 D5 -2.06905 0.03484 0.02685 0.00000 0.03077 -2.03828 D6 0.00008 0.00037 0.00020 0.00000 0.00007 0.00015 D7 2.06074 -0.02830 -0.02821 0.00000 -0.03210 2.02864 D8 -2.05919 0.02627 0.02685 0.00000 0.03084 -2.02835 D9 0.00008 0.00037 0.00019 0.00000 0.00007 0.00015 D10 -2.04600 0.02690 0.02857 0.00000 0.03178 -2.01422 D11 2.04951 -0.02454 -0.02658 0.00000 -0.02995 2.01956 D12 -0.00008 -0.00037 -0.00020 0.00000 -0.00007 -0.00015 Item Value Threshold Converged? Maximum Force 2.250563 0.000450 NO RMS Force 0.721761 0.000300 NO Maximum Displacement 0.376507 0.001800 NO RMS Displacement 0.151045 0.001200 NO Predicted change in Energy=-9.943535D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.428869 -0.021726 -0.005449 2 13 0 2.276033 -0.021713 0.006345 3 17 0 -0.804813 -1.887575 -0.001460 4 17 0 3.507300 -1.887986 0.003511 5 35 0 3.598746 1.969910 0.003090 6 35 0 -0.895965 1.969744 -0.001260 7 17 0 1.372625 -0.024448 -0.995189 8 17 0 1.316365 -0.019153 1.013981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 1.847202 0.000000 3 Cl 2.236823 3.601821 0.000000 4 Cl 3.599965 2.235845 4.312116 0.000000 5 Br 3.743636 2.390846 5.854191 3.858980 0.000000 6 Br 2.391893 3.745334 3.858396 5.854131 4.494713 7 Cl 1.367578 1.348787 3.033146 3.004499 3.151134 8 Cl 1.351626 1.391510 3.003584 3.051849 3.191793 6 7 8 6 Br 0.000000 7 Cl 3.179811 0.000000 8 Cl 3.143378 2.009965 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 0.921501 0.462623 -0.008684 2 13 0 -0.925655 0.463713 0.004207 3 17 0 2.156298 2.327736 -0.005691 4 17 0 -2.155810 2.330721 0.001840 5 35 0 -2.249558 -1.527120 0.002019 6 35 0 2.245148 -1.529637 -0.004999 7 17 0 -0.022840 0.465769 -0.997864 8 17 0 0.034609 0.460723 1.011273 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5987501 0.4079063 0.2602577 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 1080.1163253945 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= 710 LenP2D= 4600. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.08D-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= 0.999999 0.000017 0.001010 -0.001055 Ang= 0.17 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) = -2349.71468476 A.U. after 16 cycles NFock= 16 Conv=0.15D-08 -V/T= 2.0024 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 710 LenP2D= 4600. 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 -2.065961007 -0.007448961 -0.113696596 2 13 2.007799003 -0.006684387 0.198893391 3 17 0.009019851 0.018808233 -0.001116615 4 17 -0.009412300 0.019159694 0.001089784 5 35 -0.003502880 -0.011076603 0.000871744 6 35 0.003085707 -0.010717073 -0.001188704 7 17 -0.043808175 -0.006692147 -2.303842917 8 17 0.102779802 0.004651243 2.218989914 ------------------------------------------------------------------- Cartesian Forces: Max 2.303842917 RMS 0.880278124 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.610176743 RMS 0.521595642 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 1.195 exceeds DXMaxT= 0.505 scaled by 0.844 Quartic linear search produced a step of 1.68816. Iteration 1 RMS(Cart)= 0.17001226 RMS(Int)= 0.07735136 Iteration 2 RMS(Cart)= 0.09984707 RMS(Int)= 0.01022715 Iteration 3 RMS(Cart)= 0.00496522 RMS(Int)= 0.00831863 Iteration 4 RMS(Cart)= 0.00006079 RMS(Int)= 0.00831854 Iteration 5 RMS(Cart)= 0.00000040 RMS(Int)= 0.00831854 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22698 -0.02067 -0.00676 0.00000 -0.00676 4.22023 R2 4.52002 -0.01063 0.00403 0.00000 0.00403 4.52405 R3 2.58435 1.47826 0.22774 0.00000 0.22855 2.81289 R4 2.55420 1.59191 0.24335 0.00000 0.24564 2.79985 R5 4.22513 -0.02118 -0.00884 0.00000 -0.00884 4.21630 R6 4.51804 -0.01117 0.00180 0.00000 0.00180 4.51984 R7 2.54884 1.61018 0.24638 0.00000 0.24410 2.79294 R8 2.62957 1.39013 0.19969 0.00000 0.19887 2.82844 A1 1.97036 -0.00646 -0.03676 0.00000 -0.05817 1.91219 A2 1.96085 -0.00032 0.10327 0.00000 0.10187 2.06272 A3 1.94162 0.00307 0.11294 0.00000 0.10993 2.05156 A4 1.96617 0.00059 0.10468 0.00000 0.10371 2.06988 A5 1.93990 0.00447 0.11601 0.00000 0.11338 2.05328 A6 1.66365 0.00016 -0.43486 0.00000 -0.42397 1.23968 A7 1.97214 -0.00530 -0.03428 0.00000 -0.05374 1.91841 A8 1.94574 -0.00623 0.10590 0.00000 0.10469 2.05043 A9 1.96302 -0.00924 0.09622 0.00000 0.09680 2.05982 A10 1.95114 -0.00532 0.10724 0.00000 0.10652 2.05766 A11 1.96168 -0.00796 0.09952 0.00000 0.10042 2.06209 A12 1.64664 0.04043 -0.40991 0.00000 -0.40920 1.23744 A13 1.49555 -0.04528 0.42040 0.00000 0.41309 1.90864 A14 1.47734 0.00469 0.42437 0.00000 0.42008 1.89741 D1 -2.01744 -0.00374 0.05579 0.00000 0.06706 -1.95037 D2 2.01680 0.00499 -0.05383 0.00000 -0.06542 1.95138 D3 -0.00016 -0.00030 -0.00012 0.00000 0.00022 0.00007 D4 2.03318 0.00095 -0.05524 0.00000 -0.06832 1.96486 D5 -2.03828 -0.00176 0.05194 0.00000 0.06540 -1.97289 D6 0.00015 0.00031 0.00012 0.00000 -0.00022 -0.00007 D7 2.02864 0.00756 -0.05420 0.00000 -0.06784 1.96080 D8 -2.02835 -0.00887 0.05206 0.00000 0.06598 -1.96237 D9 0.00015 0.00031 0.00012 0.00000 -0.00022 -0.00007 D10 -2.01422 -0.01072 0.05366 0.00000 0.06565 -1.94856 D11 2.01956 0.01147 -0.05055 0.00000 -0.06296 1.95661 D12 -0.00015 -0.00030 -0.00012 0.00000 0.00022 0.00007 Item Value Threshold Converged? Maximum Force 1.610177 0.000450 NO RMS Force 0.521596 0.000300 NO Maximum Displacement 0.658835 0.001800 NO RMS Displacement 0.265634 0.001200 NO Predicted change in Energy=-4.422142D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.141853 -0.021157 -0.008464 2 13 0 2.562208 -0.021209 0.009463 3 17 0 -1.140642 -1.849424 -0.001923 4 17 0 3.837412 -1.852047 0.007893 5 35 0 3.941789 1.932619 0.007049 6 35 0 -1.244605 1.930519 -0.001656 7 17 0 1.364853 -0.023305 -0.856966 8 17 0 1.336293 -0.018942 0.868173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.420421 0.000000 3 Cl 2.233248 4.129600 0.000000 4 Cl 4.124267 2.231169 4.978064 0.000000 5 Br 4.272821 2.391798 6.335222 3.786106 0.000000 6 Br 2.394024 4.277989 3.781372 6.335202 5.186402 7 Cl 1.488519 1.477959 3.216103 3.194656 3.348546 8 Cl 1.481616 1.496748 3.200459 3.218066 3.367304 6 7 8 6 Br 0.000000 7 Cl 3.370201 0.000000 8 Cl 3.349334 1.725381 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 1.207696 0.454108 -0.009584 2 13 0 -1.212684 0.454306 0.004618 3 17 0 2.490291 2.282296 -0.000939 4 17 0 -2.487772 2.285223 0.001213 5 35 0 -2.592379 -1.499438 -0.000058 6 35 0 2.594023 -1.497653 -0.000779 7 17 0 -0.013997 0.456390 -0.859967 8 17 0 0.011907 0.451904 0.865214 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6352102 0.3108547 0.2180898 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 1019.1911822436 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= 706 LenP2D= 4500. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.78D-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= 0.999999 0.000018 0.000966 -0.000387 Ang= 0.12 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) = -2350.52495524 A.U. after 16 cycles NFock= 16 Conv=0.25D-08 -V/T= 2.0044 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 706 LenP2D= 4500. 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 -1.410797335 -0.006719104 -0.032594260 2 13 1.399159240 -0.006641946 0.050258293 3 17 0.020452922 0.023000627 -0.000514902 4 17 -0.020052419 0.022909886 0.000384652 5 35 -0.014467397 -0.015495416 0.000291605 6 35 0.014798545 -0.015591561 -0.000535073 7 17 -0.013712481 -0.004700983 -1.640035396 8 17 0.024618924 0.003238498 1.622745081 ------------------------------------------------------------------- Cartesian Forces: Max 1.640035396 RMS 0.621768454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.056075739 RMS 0.373020665 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08881 0.08882 0.13891 0.17078 0.17088 Eigenvalues --- 0.17939 0.17951 0.18100 0.18109 0.19550 Eigenvalues --- 0.21643 0.22113 0.22284 0.61219 1.86368 Eigenvalues --- 11.65904 14.75981 17.34317 RFO step: Lambda=-1.34664088D+00 EMin= 8.88098281D-02 Quartic linear search produced a step of 0.43869. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.704 Iteration 1 RMS(Cart)= 0.09537795 RMS(Int)= 0.03316569 Iteration 2 RMS(Cart)= 0.03574953 RMS(Int)= 0.00261409 Iteration 3 RMS(Cart)= 0.00004542 RMS(Int)= 0.00261361 Iteration 4 RMS(Cart)= 0.00000037 RMS(Int)= 0.00261361 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22023 -0.03058 -0.00296 -0.01819 -0.02116 4.19907 R2 4.52405 -0.02128 0.00177 -0.01346 -0.01170 4.51235 R3 2.81289 1.01736 0.10026 0.19192 0.29258 3.10547 R4 2.79985 1.05238 0.10776 0.20319 0.31139 3.11123 R5 4.21630 -0.03026 -0.00388 -0.01809 -0.02197 4.19433 R6 4.51984 -0.02100 0.00079 -0.01330 -0.01251 4.50733 R7 2.79294 1.05608 0.10708 0.20616 0.31281 3.10575 R8 2.82844 0.99964 0.08724 0.17460 0.26145 3.08989 A1 1.91219 0.01864 -0.02552 -0.00111 -0.03298 1.87921 A2 2.06272 -0.06541 0.04469 -0.02833 0.01622 2.07894 A3 2.05156 -0.06720 0.04823 -0.02894 0.01866 2.07021 A4 2.06988 -0.06480 0.04550 -0.02788 0.01759 2.08747 A5 2.05328 -0.06773 0.04974 -0.02910 0.02011 2.07339 A6 1.23968 0.31249 -0.18599 0.15282 -0.02959 1.21009 A7 1.91841 0.01829 -0.02357 -0.00116 -0.03074 1.88767 A8 2.05043 -0.06721 0.04593 -0.02926 0.01651 2.06693 A9 2.05982 -0.06571 0.04247 -0.02887 0.01396 2.07378 A10 2.05766 -0.06673 0.04673 -0.02889 0.01781 2.07546 A11 2.06209 -0.06627 0.04405 -0.02903 0.01548 2.07757 A12 1.23744 0.31631 -0.17951 0.15636 -0.02265 1.21479 A13 1.90864 -0.32369 0.18122 -0.16098 0.01817 1.92681 A14 1.89741 -0.30510 0.18428 -0.14820 0.03408 1.93149 D1 -1.95037 -0.07120 0.02942 -0.03877 -0.00572 -1.95609 D2 1.95138 0.07203 -0.02870 0.03923 0.00682 1.95820 D3 0.00007 -0.00050 0.00010 -0.00028 -0.00010 -0.00003 D4 1.96486 0.06831 -0.02997 0.03700 0.00290 1.96776 D5 -1.97289 -0.06810 0.02869 -0.03700 -0.00409 -1.97697 D6 -0.00007 0.00049 -0.00010 0.00028 0.00010 0.00003 D7 1.96080 0.06933 -0.02976 0.03778 0.00364 1.96444 D8 -1.96237 -0.07016 0.02894 -0.03827 -0.00488 -1.96725 D9 -0.00007 0.00050 -0.00010 0.00028 0.00010 0.00003 D10 -1.94856 -0.07182 0.02880 -0.03949 -0.00676 -1.95532 D11 1.95661 0.07165 -0.02762 0.03949 0.00784 1.96445 D12 0.00007 -0.00050 0.00010 -0.00028 -0.00010 -0.00003 Item Value Threshold Converged? Maximum Force 1.056076 0.000450 NO RMS Force 0.373021 0.000300 NO Maximum Displacement 0.320789 0.001800 NO RMS Displacement 0.129995 0.001200 NO Predicted change in Energy=-8.529316D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.001945 -0.021139 -0.011423 2 13 0 2.700805 -0.021245 0.010792 3 17 0 -1.302452 -1.820003 0.000699 4 17 0 3.995627 -1.823963 0.014550 5 35 0 4.108032 1.904573 0.013301 6 35 0 -1.414359 1.901276 0.000922 7 17 0 1.359004 -0.023735 -0.938225 8 17 0 1.350559 -0.018711 0.932954 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.698952 0.000000 3 Cl 2.222051 4.388816 0.000000 4 Cl 4.381821 2.219544 5.298099 0.000000 5 Br 4.535298 2.385176 6.568559 3.730230 0.000000 6 Br 2.387834 4.542110 3.722962 6.568527 5.522406 7 Cl 1.643344 1.643493 3.345371 3.331724 3.490118 8 Cl 1.646395 1.635101 3.339495 3.331484 3.485461 6 7 8 6 Br 0.000000 7 Cl 3.504170 0.000000 8 Cl 3.492823 1.871206 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 1.347228 0.447930 -0.011503 2 13 0 -1.351682 0.447933 0.003627 3 17 0 2.651528 2.246824 0.005660 4 17 0 -2.646569 2.250607 0.005608 5 35 0 -2.758846 -1.477930 0.000711 6 35 0 2.763558 -1.474451 0.002829 7 17 0 -0.007395 0.451318 -0.941862 8 17 0 -0.003861 0.444611 0.929328 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6458251 0.2726369 0.2010462 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 961.9342127813 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= 704 LenP2D= 4428. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 2.86D-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= 1.000000 -0.000096 0.000461 -0.000113 Ang= -0.06 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) = -2351.40883149 A.U. after 14 cycles NFock= 14 Conv=0.49D-08 -V/T= 2.0065 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 704 LenP2D= 4428. 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 -0.743521077 -0.006047004 0.000068978 2 13 0.758999589 -0.006160486 -0.003772853 3 17 0.021746810 0.020902650 -0.000373155 4 17 -0.021014022 0.020717417 -0.000016853 5 35 -0.015875574 -0.014172598 -0.000043497 6 35 0.016501765 -0.014352298 -0.000371703 7 17 0.006401357 -0.002945582 -0.970101047 8 17 -0.023238849 0.002057901 0.974610129 ------------------------------------------------------------------- Cartesian Forces: Max 0.974610129 RMS 0.354921336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.582148998 RMS 0.217857022 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -8.84D-01 DEPred=-8.53D-01 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 5.98D-01 DXNew= 8.4853D-01 1.7938D+00 Trust test= 1.04D+00 RLast= 5.98D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.195 exceeds DXMaxT= 0.849 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.12244938 RMS(Int)= 0.13383421 Iteration 2 RMS(Cart)= 0.07526894 RMS(Int)= 0.06584182 Iteration 3 RMS(Cart)= 0.06683387 RMS(Int)= 0.00570232 Iteration 4 RMS(Cart)= 0.00531946 RMS(Int)= 0.00092659 Iteration 5 RMS(Cart)= 0.00000321 RMS(Int)= 0.00092659 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00092659 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.19907 -0.02969 -0.04232 0.00000 -0.04232 4.15675 R2 4.51235 -0.02134 -0.02340 0.00000 -0.02340 4.48896 R3 3.10547 0.56872 0.58516 0.00000 0.58651 3.69198 R4 3.11123 0.56140 0.62277 0.00000 0.62241 3.73364 R5 4.19433 -0.02909 -0.04394 0.00000 -0.04394 4.15039 R6 4.50733 -0.02081 -0.02503 0.00000 -0.02503 4.48230 R7 3.10575 0.56883 0.62563 0.00000 0.62597 3.73172 R8 3.08989 0.58215 0.52290 0.00000 0.52154 3.61144 A1 1.87921 0.02110 -0.06597 0.00000 -0.06618 1.81304 A2 2.07894 -0.05631 0.03244 0.00000 0.03261 2.11155 A3 2.07021 -0.05768 0.03731 0.00000 0.03723 2.10744 A4 2.08747 -0.05608 0.03517 0.00000 0.03537 2.12284 A5 2.07339 -0.05841 0.04022 0.00000 0.04014 2.11354 A6 1.21009 0.25588 -0.05918 0.00000 -0.05657 1.15352 A7 1.88767 0.01999 -0.06148 0.00000 -0.06171 1.82596 A8 2.06693 -0.05615 0.03301 0.00000 0.03367 2.10061 A9 2.07378 -0.05488 0.02792 0.00000 0.02879 2.10257 A10 2.07546 -0.05603 0.03562 0.00000 0.03630 2.11176 A11 2.07757 -0.05559 0.03096 0.00000 0.03184 2.10941 A12 1.21479 0.25165 -0.04531 0.00000 -0.04698 1.16781 A13 1.92681 -0.25131 0.03633 0.00000 0.03796 1.96477 A14 1.93149 -0.25621 0.06816 0.00000 0.06560 1.99709 D1 -1.95609 -0.05838 -0.01144 0.00000 -0.01134 -1.96744 D2 1.95820 0.05913 0.01364 0.00000 0.01354 1.97173 D3 -0.00003 -0.00039 -0.00020 0.00000 -0.00018 -0.00022 D4 1.96776 0.05675 0.00579 0.00000 0.00551 1.97327 D5 -1.97697 -0.05664 -0.00817 0.00000 -0.00787 -1.98485 D6 0.00003 0.00039 0.00020 0.00000 0.00019 0.00023 D7 1.96444 0.05586 0.00728 0.00000 0.00625 1.97069 D8 -1.96725 -0.05654 -0.00975 0.00000 -0.00873 -1.97598 D9 0.00003 0.00039 0.00020 0.00000 0.00019 0.00022 D10 -1.95532 -0.05681 -0.01351 0.00000 -0.01263 -1.96795 D11 1.96445 0.05677 0.01569 0.00000 0.01480 1.97925 D12 -0.00003 -0.00039 -0.00020 0.00000 -0.00019 -0.00022 Item Value Threshold Converged? Maximum Force 0.582149 0.000450 NO RMS Force 0.217857 0.000300 NO Maximum Displacement 0.649663 0.001800 NO RMS Displacement 0.262571 0.001200 NO Predicted change in Energy=-2.020150D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.283798 -0.020926 -0.015360 2 13 0 2.983875 -0.021175 0.013236 3 17 0 -1.630352 -1.760133 0.005736 4 17 0 4.316467 -1.766936 0.028045 5 35 0 4.444886 1.847341 0.026085 6 35 0 -1.758146 1.841498 0.005848 7 17 0 1.346940 -0.024546 -1.091312 8 17 0 1.379290 -0.018069 1.051293 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.267798 0.000000 3 Cl 2.199658 4.931037 0.000000 4 Cl 4.920657 2.196293 5.946865 0.000000 5 Br 5.084544 2.371933 7.065607 3.616558 0.000000 6 Br 2.375453 5.094739 3.603897 7.065565 6.203068 7 Cl 1.953712 1.974740 3.616634 3.620356 3.788114 8 Cl 1.975757 1.911090 3.631243 3.568274 3.732115 6 7 8 6 Br 0.000000 7 Cl 3.785160 0.000000 8 Cl 3.794002 2.142859 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 1.632300 0.434972 -0.012825 2 13 0 -1.635468 0.434938 0.001123 3 17 0 2.978618 2.174195 0.019181 4 17 0 -2.968242 2.180569 0.014850 5 35 0 -3.096383 -1.433696 0.002188 6 35 0 3.106677 -1.427413 0.009775 7 17 0 0.006403 0.441506 -1.096062 8 17 0 -0.035552 0.429023 1.046350 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6673564 0.2140451 0.1708681 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 870.4388221403 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 692 LenP2D= 4270. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.80D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000292 0.000786 -0.000139 Ang= -0.10 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -2352.12775481 A.U. after 13 cycles NFock= 13 Conv=0.84D-08 -V/T= 2.0087 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 692 LenP2D= 4270. 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 -0.181186701 -0.004496904 0.006418364 2 13 0.200281393 -0.004604053 -0.017866718 3 17 0.023700456 0.015459863 -0.000162864 4 17 -0.022448889 0.015234992 -0.000592111 5 35 -0.018165411 -0.010514408 -0.000528920 6 35 0.019220197 -0.010699301 -0.000145338 7 17 0.005626379 -0.001242141 -0.361464202 8 17 -0.027027424 0.000861952 0.374341790 ------------------------------------------------------------------- Cartesian Forces: Max 0.374341790 RMS 0.120304742 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.183697215 RMS 0.086416531 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 ITU= 0 1 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.391 exceeds DXMaxT= 0.849 scaled by 0.710 Quartic linear search produced a step of 1.41961. Iteration 1 RMS(Cart)= 0.14920974 RMS(Int)= 0.21848373 Iteration 2 RMS(Cart)= 0.07594197 RMS(Int)= 0.15020041 Iteration 3 RMS(Cart)= 0.07614893 RMS(Int)= 0.08251335 Iteration 4 RMS(Cart)= 0.07231771 RMS(Int)= 0.02056578 Iteration 5 RMS(Cart)= 0.01985016 RMS(Int)= 0.00148389 Iteration 6 RMS(Cart)= 0.00002848 RMS(Int)= 0.00148377 Iteration 7 RMS(Cart)= 0.00000004 RMS(Int)= 0.00148377 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15675 -0.02673 -0.06007 0.00000 -0.06007 4.09668 R2 4.48896 -0.02032 -0.03321 0.00000 -0.03321 4.45574 R3 3.69198 0.16275 0.83261 0.00000 0.83428 4.52626 R4 3.73364 0.14940 0.88357 0.00000 0.88300 4.61664 R5 4.15039 -0.02573 -0.06237 0.00000 -0.06237 4.08802 R6 4.48230 -0.01947 -0.03553 0.00000 -0.03553 4.44678 R7 3.73172 0.15670 0.88863 0.00000 0.88913 4.62084 R8 3.61144 0.18370 0.74039 0.00000 0.73873 4.35017 A1 1.81304 0.02663 -0.09394 0.00000 -0.09441 1.71862 A2 2.11155 -0.04341 0.04629 0.00000 0.04690 2.15845 A3 2.10744 -0.04438 0.05285 0.00000 0.05288 2.16032 A4 2.12284 -0.04347 0.05021 0.00000 0.05084 2.17368 A5 2.11354 -0.04511 0.05699 0.00000 0.05704 2.17057 A6 1.15352 0.17229 -0.08031 0.00000 -0.07610 1.07742 A7 1.82596 0.02488 -0.08761 0.00000 -0.08817 1.73779 A8 2.10061 -0.04308 0.04780 0.00000 0.04894 2.14954 A9 2.10257 -0.04202 0.04087 0.00000 0.04253 2.14510 A10 2.11176 -0.04326 0.05153 0.00000 0.05273 2.16450 A11 2.10941 -0.04276 0.04520 0.00000 0.04689 2.15630 A12 1.16781 0.16960 -0.06670 0.00000 -0.06873 1.09908 A13 1.96477 -0.16442 0.05389 0.00000 0.05589 2.02066 A14 1.99709 -0.17747 0.09312 0.00000 0.08894 2.08603 D1 -1.96744 -0.03765 -0.01610 0.00000 -0.01563 -1.98307 D2 1.97173 0.03827 0.01922 0.00000 0.01875 1.99048 D3 -0.00022 -0.00027 -0.00026 0.00000 -0.00025 -0.00046 D4 1.97327 0.03783 0.00782 0.00000 0.00698 1.98025 D5 -1.98485 -0.03788 -0.01118 0.00000 -0.01032 -1.99517 D6 0.00023 0.00028 0.00028 0.00000 0.00028 0.00051 D7 1.97069 0.03731 0.00888 0.00000 0.00686 1.97755 D8 -1.97598 -0.03782 -0.01239 0.00000 -0.01038 -1.98636 D9 0.00022 0.00028 0.00027 0.00000 0.00026 0.00048 D10 -1.96795 -0.03638 -0.01794 0.00000 -0.01626 -1.98421 D11 1.97925 0.03647 0.02101 0.00000 0.01931 1.99856 D12 -0.00022 -0.00028 -0.00027 0.00000 -0.00027 -0.00049 Item Value Threshold Converged? Maximum Force 0.183697 0.000450 NO RMS Force 0.086417 0.000300 NO Maximum Displacement 0.938256 0.001800 NO RMS Displacement 0.378072 0.001200 NO Predicted change in Energy=-4.702307D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.701760 -0.020229 -0.017776 2 13 0 3.398071 -0.020750 0.016523 3 17 0 -2.104377 -1.672919 0.012744 4 17 0 4.780864 -1.684092 0.047868 5 35 0 4.931876 1.763587 0.045148 6 35 0 -2.254650 1.753803 0.012641 7 17 0 1.329371 -0.025601 -1.287196 8 17 0 1.419767 -0.016745 1.193617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 4.099974 0.000000 3 Cl 2.167868 5.745138 0.000000 4 Cl 5.729914 2.163287 6.885340 0.000000 5 Br 5.909637 2.353133 7.830676 3.450986 0.000000 6 Br 2.357877 5.924720 3.430016 7.830633 7.186606 7 Cl 2.395193 2.445245 4.024193 4.055341 4.237260 8 Cl 2.443023 2.302010 4.069025 3.922978 4.101643 6 7 8 6 Br 0.000000 7 Cl 4.207263 0.000000 8 Cl 4.246279 2.482476 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 2.049391 0.415358 -0.010606 2 13 0 -2.050576 0.415807 -0.003041 3 17 0 3.451770 2.067773 0.039495 4 17 0 -3.433554 2.078967 0.029787 5 35 0 -3.584525 -1.368621 0.004314 6 35 0 3.602060 -1.358885 0.018737 7 17 0 0.026581 0.428817 -1.293185 8 17 0 -0.079991 0.404301 1.186881 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6994500 0.1578449 0.1362734 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 775.4836009889 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= 680 LenP2D= 4042. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.86D-02 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 -0.000746 0.000841 -0.000105 Ang= -0.13 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -2352.29732383 A.U. after 13 cycles NFock= 13 Conv=0.72D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 680 LenP2D= 4042. 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 -0.001074552 -0.001845976 -0.003822709 2 13 0.005056591 -0.001734497 -0.001732291 3 17 0.024537935 0.004742684 0.000086682 4 17 -0.022789945 0.004783471 -0.001157488 5 35 -0.019861851 -0.002936238 -0.001064090 6 35 0.021274698 -0.002757944 0.000097292 7 17 -0.006317098 -0.000473184 -0.102131291 8 17 -0.000825779 0.000221684 0.109723896 ------------------------------------------------------------------- Cartesian Forces: Max 0.109723896 RMS 0.032012001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.106060571 RMS 0.041127196 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 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08882 0.08886 0.13892 0.14856 0.17088 Eigenvalues --- 0.17200 0.17253 0.17280 0.17285 0.17309 Eigenvalues --- 0.19708 0.21995 0.22151 0.22412 0.69139 Eigenvalues --- 13.74333 16.45836 17.34323 RFO step: Lambda=-9.25732714D-02 EMin= 8.88202448D-02 Quartic linear search produced a step of -0.06738. Iteration 1 RMS(Cart)= 0.18292912 RMS(Int)= 0.00547693 Iteration 2 RMS(Cart)= 0.00503053 RMS(Int)= 0.00162247 Iteration 3 RMS(Cart)= 0.00000931 RMS(Int)= 0.00162246 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00162246 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09668 -0.01949 0.00405 -0.06378 -0.05973 4.03695 R2 4.45574 -0.01609 0.00224 -0.07645 -0.07421 4.38153 R3 4.52626 0.00548 -0.05621 -0.04603 -0.10249 4.42377 R4 4.61664 0.00848 -0.05949 -0.04857 -0.10785 4.50879 R5 4.08802 -0.01826 0.00420 -0.05958 -0.05538 4.03264 R6 4.44678 -0.01519 0.00239 -0.07215 -0.06976 4.37702 R7 4.62084 0.01299 -0.05991 -0.04682 -0.10692 4.51392 R8 4.35017 0.01221 -0.04977 -0.04019 -0.08971 4.26046 A1 1.71862 0.03601 0.00636 0.08855 0.09252 1.81115 A2 2.15845 -0.03400 -0.00316 -0.06325 -0.06508 2.09337 A3 2.16032 -0.03496 -0.00356 -0.06650 -0.06916 2.09116 A4 2.17368 -0.03400 -0.00343 -0.06283 -0.06492 2.10875 A5 2.17057 -0.03541 -0.00384 -0.06648 -0.06940 2.10117 A6 1.07742 0.10117 0.00513 0.14837 0.15525 1.23266 A7 1.73779 0.03359 0.00594 0.08317 0.08665 1.82444 A8 2.14954 -0.03415 -0.00330 -0.06505 -0.06761 2.08194 A9 2.14510 -0.03309 -0.00287 -0.06107 -0.06263 2.08247 A10 2.16450 -0.03433 -0.00355 -0.06498 -0.06779 2.09670 A11 2.15630 -0.03355 -0.00316 -0.06115 -0.06297 2.09333 A12 1.09908 0.10241 0.00463 0.15173 0.15823 1.25731 A13 2.02066 -0.09752 -0.00377 -0.14403 -0.15033 1.87033 A14 2.08603 -0.10606 -0.00599 -0.15607 -0.16315 1.92288 D1 -1.98307 -0.01678 0.00105 -0.00955 -0.00605 -1.98911 D2 1.99048 0.01721 -0.00126 0.01092 0.00723 1.99771 D3 -0.00046 -0.00020 0.00002 -0.00013 -0.00014 -0.00060 D4 1.98025 0.01861 -0.00047 0.01505 0.01177 1.99202 D5 -1.99517 -0.01877 0.00070 -0.01567 -0.01220 -2.00738 D6 0.00051 0.00021 -0.00002 0.00013 0.00014 0.00065 D7 1.97755 0.01939 -0.00046 0.01775 0.01450 1.99205 D8 -1.98636 -0.01978 0.00070 -0.01903 -0.01555 -2.00191 D9 0.00048 0.00021 -0.00002 0.00014 0.00015 0.00063 D10 -1.98421 -0.01698 0.00110 -0.01061 -0.00718 -1.99138 D11 1.99856 0.01712 -0.00130 0.01116 0.00756 2.00612 D12 -0.00049 -0.00021 0.00002 -0.00013 -0.00014 -0.00063 Item Value Threshold Converged? Maximum Force 0.106061 0.000450 NO RMS Force 0.041127 0.000300 NO Maximum Displacement 0.478328 0.001800 NO RMS Displacement 0.184342 0.001200 NO Predicted change in Energy=-5.183614D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.556212 -0.020299 -0.019138 2 13 0 3.249598 -0.020691 0.020986 3 17 0 -1.860974 -1.711539 0.011002 4 17 0 4.541178 -1.719336 0.038612 5 35 0 4.682433 1.799105 0.035331 6 35 0 -2.001530 1.792449 0.011513 7 17 0 1.331851 -0.025714 -1.403070 8 17 0 1.412816 -0.016921 1.328333 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.806022 0.000000 3 Cl 2.136260 5.383030 0.000000 4 Cl 5.373402 2.133983 6.402216 0.000000 5 Br 5.545862 2.316220 7.425724 3.521277 0.000000 6 Br 2.318607 5.555350 3.506806 7.425658 6.684008 7 Cl 2.340957 2.388664 3.877594 3.904687 4.077420 8 Cl 2.385951 2.254537 3.914689 3.787908 3.957297 6 7 8 6 Br 0.000000 7 Cl 4.051937 0.000000 8 Cl 4.082352 2.732617 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 1.904251 0.423853 -0.012800 2 13 0 -1.901733 0.423559 0.004013 3 17 0 3.208537 2.115076 0.034168 4 17 0 -3.193664 2.121926 0.022601 5 35 0 -3.334342 -1.396467 0.000072 6 35 0 3.349640 -1.388849 0.017232 7 17 0 0.024699 0.436263 -1.408224 8 17 0 -0.072992 0.413187 1.322549 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6547317 0.1801221 0.1523856 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 792.1526809143 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= 687 LenP2D= 4086. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.30D-02 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 0.000129 -0.000022 0.000003 Ang= 0.01 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) = -2352.36536389 A.U. after 11 cycles NFock= 11 Conv=0.86D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 687 LenP2D= 4086. 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 0.000450753 -0.001657693 -0.002265445 2 13 0.005776133 -0.001619152 -0.005576499 3 17 0.016734356 0.002644035 0.000175944 4 17 -0.015318486 0.002411962 -0.000817257 5 35 -0.012969243 -0.000678830 -0.000763898 6 35 0.014178447 -0.000828104 0.000150854 7 17 -0.001505241 -0.000258168 -0.046346443 8 17 -0.007346719 -0.000014050 0.055442744 ------------------------------------------------------------------- Cartesian Forces: Max 0.055442744 RMS 0.016140720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.055513109 RMS 0.021675558 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 DE= -6.80D-02 DEPred=-5.18D-02 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 4.57D-01 DXNew= 1.4270D+00 1.3718D+00 Trust test= 1.31D+00 RLast= 4.57D-01 DXMaxT set to 1.37D+00 ITU= 1 0 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08879 0.08908 0.11630 0.13898 0.16818 Eigenvalues --- 0.17088 0.18126 0.18134 0.18161 0.18166 Eigenvalues --- 0.19211 0.20528 0.21891 0.22020 0.51354 Eigenvalues --- 14.50959 16.13848 17.34385 RFO step: Lambda=-2.31016781D-02 EMin= 8.87902892D-02 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.35236208 RMS(Int)= 0.05988173 Iteration 2 RMS(Cart)= 0.11138003 RMS(Int)= 0.01083190 Iteration 3 RMS(Cart)= 0.00215964 RMS(Int)= 0.01069521 Iteration 4 RMS(Cart)= 0.00002527 RMS(Int)= 0.01069521 Iteration 5 RMS(Cart)= 0.00000022 RMS(Int)= 0.01069521 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.03695 -0.01231 -0.11946 -0.04149 -0.16095 3.87599 R2 4.38153 -0.00948 -0.14842 -0.08030 -0.22872 4.15282 R3 4.42377 0.00060 -0.20498 -0.10596 -0.31165 4.11212 R4 4.50879 0.00113 -0.21570 -0.11248 -0.32727 4.18152 R5 4.03264 -0.01120 -0.11075 -0.03306 -0.14381 3.88884 R6 4.37702 -0.00856 -0.13951 -0.06491 -0.20442 4.17260 R7 4.51392 0.00256 -0.21385 -0.11368 -0.32842 4.18550 R8 4.26046 0.01125 -0.17942 -0.09233 -0.27104 3.98941 A1 1.81115 0.02422 0.18505 0.10190 0.27544 2.08659 A2 2.09337 -0.01931 -0.13016 -0.03162 -0.14889 1.94449 A3 2.09116 -0.02055 -0.13832 -0.04077 -0.16961 1.92155 A4 2.10875 -0.01919 -0.12985 -0.03116 -0.14840 1.96035 A5 2.10117 -0.02057 -0.13880 -0.03877 -0.16801 1.93317 A6 1.23266 0.05279 0.31050 -0.01120 0.30978 1.54245 A7 1.82444 0.02245 0.17331 0.09653 0.25762 2.08206 A8 2.08194 -0.01987 -0.13522 -0.03948 -0.16607 1.91587 A9 2.08247 -0.01834 -0.12527 -0.02719 -0.13939 1.94308 A10 2.09670 -0.01983 -0.13559 -0.03889 -0.16599 1.93072 A11 2.09333 -0.01839 -0.12593 -0.02590 -0.13866 1.95467 A12 1.25731 0.05237 0.31645 -0.01281 0.31307 1.57038 A13 1.87033 -0.04964 -0.30065 0.01334 -0.30054 1.56980 A14 1.92288 -0.05551 -0.32630 0.01067 -0.32232 1.60056 D1 -1.98911 -0.00381 -0.01209 0.04840 0.05076 -1.93835 D2 1.99771 0.00413 0.01445 -0.04752 -0.04738 1.95033 D3 -0.00060 -0.00015 -0.00028 -0.00018 -0.00072 -0.00132 D4 1.99202 0.00525 0.02354 -0.03649 -0.03166 1.96036 D5 -2.00738 -0.00533 -0.02441 0.03747 0.03128 -1.97610 D6 0.00065 0.00016 0.00028 0.00019 0.00074 0.00139 D7 1.99205 0.00570 0.02901 -0.03302 -0.02318 1.96888 D8 -2.00191 -0.00593 -0.03111 0.03302 0.02099 -1.98092 D9 0.00063 0.00016 0.00029 0.00018 0.00075 0.00138 D10 -1.99138 -0.00382 -0.01435 0.04847 0.04777 -1.94362 D11 2.00612 0.00389 0.01512 -0.04909 -0.04724 1.95888 D12 -0.00063 -0.00016 -0.00028 -0.00018 -0.00073 -0.00136 Item Value Threshold Converged? Maximum Force 0.055513 0.000450 NO RMS Force 0.021676 0.000300 NO Maximum Displacement 1.264802 0.001800 NO RMS Displacement 0.458781 0.001200 NO Predicted change in Energy=-1.760266D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.209288 -0.016857 -0.026196 2 13 0 2.893501 -0.017210 0.035945 3 17 0 -1.224661 -1.798556 0.012884 4 17 0 3.916625 -1.802611 0.014939 5 35 0 4.026691 1.877701 0.010402 6 35 0 -1.332225 1.871735 0.013403 7 17 0 1.345735 -0.021960 -1.548371 8 17 0 1.382784 -0.015188 1.510564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.103412 0.000000 3 Cl 2.051087 4.486980 0.000000 4 Cl 4.495973 2.057883 5.141289 0.000000 5 Br 4.640497 2.208044 6.410271 3.681960 0.000000 6 Br 2.197575 4.628757 3.671867 6.407125 5.358920 7 Cl 2.176038 2.214872 3.492957 3.496303 3.636757 8 Cl 2.212765 2.111107 3.496028 3.442692 3.581028 6 7 8 6 Br 0.000000 7 Cl 3.632725 0.000000 8 Cl 3.629496 3.059167 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 1.559323 0.436323 -0.025609 2 13 0 -1.543630 0.438416 0.027751 3 17 0 2.575650 2.217312 0.020392 4 17 0 -2.565619 2.224480 0.007906 5 35 0 -2.677879 -1.455745 -0.005303 6 35 0 2.681010 -1.453035 0.012878 7 17 0 0.008619 0.445823 -1.552163 8 17 0 -0.037095 0.432131 1.506632 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5841228 0.2675407 0.2082505 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 857.7920627469 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4303. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 4.40D-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= 0.999999 0.000679 -0.000839 0.000461 Ang= 0.13 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -2352.39944627 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0093 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4303. 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 -0.008125491 -0.006150316 0.001255512 2 13 0.021619728 -0.005404418 -0.014702439 3 17 -0.008255434 -0.015751373 0.000381049 4 17 0.007861656 -0.014187939 -0.000337928 5 35 0.011652493 0.019682882 -0.000453861 6 35 -0.012626885 0.022079524 0.000403377 7 17 0.003159622 -0.000145564 -0.035066457 8 17 -0.015285690 -0.000122796 0.048520747 ------------------------------------------------------------------- Cartesian Forces: Max 0.048520747 RMS 0.016324737 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041799896 RMS 0.012273750 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= -3.41D-02 DEPred=-1.76D-02 R= 1.94D+00 TightC=F SS= 1.41D+00 RLast= 1.12D+00 DXNew= 2.3071D+00 3.3727D+00 Trust test= 1.94D+00 RLast= 1.12D+00 DXMaxT set to 2.31D+00 ITU= 1 1 0 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08647 0.08882 0.11166 0.13903 0.17088 Eigenvalues --- 0.17138 0.18323 0.19692 0.19753 0.19775 Eigenvalues --- 0.19861 0.20225 0.21321 0.21564 0.45272 Eigenvalues --- 15.15840 15.49153 17.34465 RFO step: Lambda=-1.42207075D-02 EMin= 8.64656303D-02 Quartic linear search produced a step of -0.26199. Iteration 1 RMS(Cart)= 0.09595703 RMS(Int)= 0.00200618 Iteration 2 RMS(Cart)= 0.00103551 RMS(Int)= 0.00194823 Iteration 3 RMS(Cart)= 0.00000146 RMS(Int)= 0.00194823 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00194823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.87599 0.01778 0.04217 0.03404 0.07621 3.95220 R2 4.15282 0.02543 0.05992 0.13662 0.19654 4.34936 R3 4.11212 0.02521 0.08165 0.05171 0.13347 4.24558 R4 4.18152 0.02135 0.08574 0.05502 0.14064 4.32216 R5 3.88884 0.01622 0.03768 0.03135 0.06903 3.95786 R6 4.17260 0.02288 0.05356 0.12335 0.17691 4.34950 R7 4.18550 0.02025 0.08604 0.05572 0.14187 4.32738 R8 3.98941 0.04180 0.07101 0.04730 0.11820 4.10762 A1 2.08659 0.00113 -0.07216 0.05728 -0.01347 2.07312 A2 1.94449 -0.00161 0.03901 -0.02653 0.00977 1.95426 A3 1.92155 -0.00183 0.04444 -0.03136 0.01108 1.93263 A4 1.96035 -0.00152 0.03888 -0.02550 0.01076 1.97111 A5 1.93317 -0.00147 0.04402 -0.02913 0.01289 1.94605 A6 1.54245 0.00656 -0.08116 0.04803 -0.03510 1.50734 A7 2.08206 0.00036 -0.06749 0.05146 -0.01448 2.06758 A8 1.91587 -0.00104 0.04351 -0.03079 0.01094 1.92681 A9 1.94308 -0.00053 0.03652 -0.02346 0.01035 1.95343 A10 1.93072 -0.00088 0.04349 -0.02977 0.01199 1.94270 A11 1.95467 -0.00029 0.03633 -0.02189 0.01173 1.96640 A12 1.57038 0.00292 -0.08202 0.04995 -0.03390 1.53648 A13 1.56980 -0.00243 0.07874 -0.04864 0.03245 1.60225 A14 1.60056 -0.00704 0.08444 -0.04935 0.03655 1.63711 D1 -1.93835 -0.00060 -0.01330 0.01702 0.00120 -1.93715 D2 1.95033 0.00093 0.01241 -0.01485 0.00005 1.95038 D3 -0.00132 -0.00008 0.00019 -0.00040 -0.00014 -0.00146 D4 1.96036 0.00065 0.00829 -0.01330 -0.00169 1.95867 D5 -1.97610 -0.00071 -0.00820 0.01252 0.00113 -1.97496 D6 0.00139 0.00008 -0.00019 0.00042 0.00016 0.00155 D7 1.96888 0.00050 0.00607 -0.00991 -0.00046 1.96842 D8 -1.98092 -0.00066 -0.00550 0.00846 -0.00039 -1.98131 D9 0.00138 0.00008 -0.00020 0.00043 0.00015 0.00154 D10 -1.94362 -0.00010 -0.01251 0.01560 0.00077 -1.94285 D11 1.95888 0.00018 0.01238 -0.01472 -0.00012 1.95876 D12 -0.00136 -0.00008 0.00019 -0.00042 -0.00015 -0.00151 Item Value Threshold Converged? Maximum Force 0.041800 0.000450 NO RMS Force 0.012274 0.000300 NO Maximum Displacement 0.275077 0.001800 NO RMS Displacement 0.096653 0.001200 NO Predicted change in Energy=-1.332295D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.286510 -0.029327 -0.027258 2 13 0 2.970893 -0.029094 0.038212 3 17 0 -1.332332 -1.840038 0.012725 4 17 0 4.024485 -1.839086 0.017493 5 35 0 4.167334 1.936993 0.012456 6 35 0 -1.477790 1.939543 0.013741 7 17 0 1.343779 -0.034224 -1.573104 8 17 0 1.389302 -0.027714 1.529305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.258060 0.000000 3 Cl 2.091415 4.668823 0.000000 4 Cl 4.675671 2.094411 5.356819 0.000000 5 Br 4.868749 2.301659 6.671753 3.778783 0.000000 6 Br 2.301582 4.864865 3.782379 6.674809 5.645125 7 Cl 2.246665 2.289949 3.596858 3.601904 3.791063 8 Cl 2.287190 2.173658 3.604417 3.537066 3.725368 6 7 8 6 Br 0.000000 7 Cl 3.791449 0.000000 8 Cl 3.793053 3.102751 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 1.635210 0.466195 -0.025632 2 13 0 -1.622392 0.462008 0.028857 3 17 0 2.678769 2.278015 0.022415 4 17 0 -2.678028 2.270820 0.009123 5 35 0 -2.816435 -1.505399 -0.005861 6 35 0 2.828652 -1.501385 0.014448 7 17 0 0.010133 0.473076 -1.576948 8 17 0 -0.045831 0.458724 1.525265 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5538271 0.2440493 0.1909581 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 830.9449726103 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= 700 LenP2D= 4220. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.68D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000061 0.000221 -0.000753 Ang= -0.09 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) = -2352.41199357 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4220. 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 -0.008663753 0.005713567 0.000364959 2 13 0.018329188 0.004946828 -0.011946312 3 17 0.000712103 -0.001060013 0.000169715 4 17 -0.000405079 -0.001049587 -0.000231769 5 35 -0.003885067 -0.004331744 -0.000139054 6 35 0.004577220 -0.005046917 -0.000046635 7 17 0.001551449 0.000415378 -0.014292997 8 17 -0.012216061 0.000412489 0.026122092 ------------------------------------------------------------------- Cartesian Forces: Max 0.026122092 RMS 0.008497301 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021994686 RMS 0.005467379 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= -1.25D-02 DEPred=-1.33D-02 R= 9.42D-01 TightC=F SS= 1.41D+00 RLast= 3.98D-01 DXNew= 3.8800D+00 1.1939D+00 Trust test= 9.42D-01 RLast= 3.98D-01 DXMaxT set to 2.31D+00 ITU= 1 1 1 0 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08370 0.08882 0.13690 0.13904 0.16644 Eigenvalues --- 0.17088 0.18455 0.18758 0.19551 0.19583 Eigenvalues --- 0.19668 0.19717 0.21474 0.21625 0.42452 Eigenvalues --- 15.36534 15.49848 17.33468 RFO step: Lambda=-3.23962311D-03 EMin= 8.37028372D-02 Quartic linear search produced a step of 0.07779. Iteration 1 RMS(Cart)= 0.01768395 RMS(Int)= 0.00008680 Iteration 2 RMS(Cart)= 0.00014074 RMS(Int)= 0.00001311 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001311 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95220 0.00057 0.00593 0.00598 0.01191 3.96411 R2 4.34936 -0.00669 0.01529 -0.05975 -0.04446 4.30490 R3 4.24558 0.00761 0.01038 0.05004 0.06043 4.30601 R4 4.32216 0.00585 0.01094 0.05304 0.06399 4.38615 R5 3.95786 0.00071 0.00537 0.00664 0.01201 3.96988 R6 4.34950 -0.00572 0.01376 -0.04998 -0.03621 4.31329 R7 4.32738 0.00499 0.01104 0.05347 0.06451 4.39188 R8 4.10762 0.02199 0.00920 0.04549 0.05468 4.16230 A1 2.07312 0.00262 -0.00105 0.01959 0.01854 2.09166 A2 1.95426 -0.00204 0.00076 -0.00559 -0.00481 1.94944 A3 1.93263 -0.00264 0.00086 -0.00900 -0.00813 1.92450 A4 1.97111 -0.00281 0.00084 -0.00889 -0.00804 1.96307 A5 1.94605 -0.00320 0.00100 -0.01092 -0.00991 1.93614 A6 1.50734 0.00951 -0.00273 0.01036 0.00764 1.51499 A7 2.06758 0.00206 -0.00113 0.01669 0.01555 2.08313 A8 1.92681 -0.00202 0.00085 -0.00865 -0.00779 1.91902 A9 1.95343 -0.00130 0.00081 -0.00412 -0.00329 1.95013 A10 1.94270 -0.00265 0.00093 -0.01139 -0.01045 1.93225 A11 1.96640 -0.00197 0.00091 -0.00685 -0.00592 1.96048 A12 1.53648 0.00676 -0.00264 0.01123 0.00860 1.54507 A13 1.60225 -0.00611 0.00252 -0.01099 -0.00847 1.59378 A14 1.63711 -0.01016 0.00284 -0.01059 -0.00777 1.62935 D1 -1.93715 -0.00062 0.00009 0.00722 0.00732 -1.92983 D2 1.95038 0.00055 0.00000 -0.00712 -0.00713 1.94325 D3 -0.00146 0.00022 -0.00001 0.00123 0.00122 -0.00025 D4 1.95867 0.00098 -0.00013 -0.00410 -0.00425 1.95442 D5 -1.97496 -0.00071 0.00009 0.00524 0.00534 -1.96962 D6 0.00155 -0.00024 0.00001 -0.00130 -0.00128 0.00026 D7 1.96842 0.00075 -0.00004 -0.00237 -0.00244 1.96598 D8 -1.98131 -0.00054 -0.00003 0.00303 0.00302 -1.97829 D9 0.00154 -0.00024 0.00001 -0.00129 -0.00128 0.00026 D10 -1.94285 -0.00024 0.00006 0.00644 0.00652 -1.93633 D11 1.95876 0.00003 -0.00001 -0.00718 -0.00721 1.95155 D12 -0.00151 0.00024 -0.00001 0.00127 0.00126 -0.00026 Item Value Threshold Converged? Maximum Force 0.021995 0.000450 NO RMS Force 0.005467 0.000300 NO Maximum Displacement 0.054911 0.001800 NO RMS Displacement 0.017681 0.001200 NO Predicted change in Energy=-1.686135D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.304660 -0.024380 -0.029305 2 13 0 2.986523 -0.024585 0.042136 3 17 0 -1.338670 -1.849033 0.014107 4 17 0 4.030783 -1.847235 0.015742 5 35 0 4.155798 1.935421 0.011303 6 35 0 -1.463341 1.936524 0.013621 7 17 0 1.344072 -0.027730 -1.602162 8 17 0 1.388656 -0.021927 1.558128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.291959 0.000000 3 Cl 2.097717 4.694325 0.000000 4 Cl 4.703286 2.100768 5.369453 0.000000 5 Br 4.872183 2.282495 6.671678 3.784724 0.000000 6 Br 2.278054 4.862926 3.787609 6.670999 5.619140 7 Cl 2.278642 2.324085 3.623061 3.625828 3.789860 8 Cl 2.321050 2.202593 3.627758 3.562519 3.725716 6 7 8 6 Br 0.000000 7 Cl 3.788221 0.000000 8 Cl 3.788788 3.160610 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 1.654057 0.459434 -0.027770 2 13 0 -1.637341 0.457834 0.032936 3 17 0 2.686993 2.284504 0.023015 4 17 0 -2.682435 2.280014 0.007131 5 35 0 -2.805514 -1.502686 -0.006008 6 35 0 2.813588 -1.500979 0.014638 7 17 0 0.010461 0.465408 -1.605985 8 17 0 -0.044425 0.452650 1.554122 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5493763 0.2440318 0.1913309 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.3729091244 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4213. 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= 1.000000 0.000122 -0.000008 0.000331 Ang= 0.04 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41429943 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4213. 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 0.000101021 -0.000390569 -0.000306797 2 13 0.009220207 -0.000257979 -0.010621787 3 17 0.001726368 0.001063991 0.000086124 4 17 -0.001476890 0.001031172 -0.000122861 5 35 -0.001360880 -0.000860724 -0.000125321 6 35 0.001475156 -0.000716786 0.000035514 7 17 0.000804802 0.000085509 -0.004438144 8 17 -0.010489784 0.000045385 0.015493271 ------------------------------------------------------------------- Cartesian Forces: Max 0.015493271 RMS 0.004921333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014462716 RMS 0.003436064 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= -2.31D-03 DEPred=-1.69D-03 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.42D-01 DXNew= 3.8800D+00 4.2486D-01 Trust test= 1.37D+00 RLast= 1.42D-01 DXMaxT set to 2.31D+00 ITU= 1 1 1 1 0 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08877 0.09381 0.10693 0.13904 0.14144 Eigenvalues --- 0.17089 0.18454 0.19573 0.19606 0.19701 Eigenvalues --- 0.19729 0.19746 0.21476 0.21632 0.35515 Eigenvalues --- 15.39900 15.53406 17.30469 RFO step: Lambda=-8.40236182D-04 EMin= 8.87668244D-02 Quartic linear search produced a step of 0.68325. Iteration 1 RMS(Cart)= 0.03620996 RMS(Int)= 0.00034290 Iteration 2 RMS(Cart)= 0.00055452 RMS(Int)= 0.00010325 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00010325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96411 -0.00177 0.00814 -0.01602 -0.00789 3.95623 R2 4.30490 -0.00137 -0.03038 0.02493 -0.00545 4.29945 R3 4.30601 0.00129 0.04129 -0.00189 0.03939 4.34540 R4 4.38615 0.00062 0.04372 -0.00178 0.04194 4.42809 R5 3.96988 -0.00163 0.00821 -0.01498 -0.00677 3.96310 R6 4.31329 -0.00143 -0.02474 0.01756 -0.00718 4.30610 R7 4.39188 -0.00037 0.04408 -0.00174 0.04234 4.43423 R8 4.16230 0.01446 0.03736 -0.00029 0.03707 4.19937 A1 2.09166 0.00199 0.01267 0.02493 0.03756 2.12922 A2 1.94944 -0.00172 -0.00329 -0.01193 -0.01505 1.93440 A3 1.92450 -0.00219 -0.00555 -0.01550 -0.02096 1.90354 A4 1.96307 -0.00187 -0.00549 -0.01133 -0.01667 1.94640 A5 1.93614 -0.00219 -0.00677 -0.01384 -0.02050 1.91564 A6 1.51499 0.00712 0.00522 0.02536 0.03067 1.54565 A7 2.08313 0.00156 0.01062 0.02188 0.03243 2.11556 A8 1.91902 -0.00160 -0.00532 -0.01469 -0.01995 1.89908 A9 1.95013 -0.00113 -0.00225 -0.01061 -0.01270 1.93744 A10 1.93225 -0.00170 -0.00714 -0.01403 -0.02110 1.91115 A11 1.96048 -0.00119 -0.00404 -0.00950 -0.01337 1.94711 A12 1.54507 0.00466 0.00587 0.02582 0.03179 1.57686 A13 1.59378 -0.00410 -0.00579 -0.02494 -0.03081 1.56297 A14 1.62935 -0.00769 -0.00531 -0.02624 -0.03164 1.59770 D1 -1.92983 -0.00034 0.00500 0.00730 0.01240 -1.91742 D2 1.94325 0.00046 -0.00487 -0.00575 -0.01074 1.93251 D3 -0.00025 0.00002 0.00083 -0.00026 0.00057 0.00032 D4 1.95442 0.00062 -0.00290 -0.00433 -0.00742 1.94700 D5 -1.96962 -0.00058 0.00365 0.00393 0.00775 -1.96188 D6 0.00026 -0.00002 -0.00088 0.00028 -0.00060 -0.00034 D7 1.96598 0.00036 -0.00167 -0.00302 -0.00489 1.96109 D8 -1.97829 -0.00037 0.00207 0.00206 0.00433 -1.97395 D9 0.00026 -0.00002 -0.00087 0.00028 -0.00060 -0.00034 D10 -1.93633 -0.00004 0.00445 0.00621 0.01074 -1.92559 D11 1.95155 0.00002 -0.00492 -0.00571 -0.01072 1.94083 D12 -0.00026 0.00002 0.00086 -0.00027 0.00059 0.00033 Item Value Threshold Converged? Maximum Force 0.014463 0.000450 NO RMS Force 0.003436 0.000300 NO Maximum Displacement 0.088672 0.001800 NO RMS Displacement 0.036576 0.001200 NO Predicted change in Energy=-8.299662D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.296204 -0.025286 -0.032405 2 13 0 2.975305 -0.025420 0.047563 3 17 0 -1.293377 -1.865459 0.015896 4 17 0 3.988220 -1.861429 0.012147 5 35 0 4.110068 1.950225 0.007840 6 35 0 -1.416418 1.954448 0.014249 7 17 0 1.346484 -0.027285 -1.641507 8 17 0 1.385083 -0.022740 1.599787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.272486 0.000000 3 Cl 2.093544 4.648483 0.000000 4 Cl 4.661512 2.097184 5.281600 0.000000 5 Br 4.829026 2.278693 6.614887 3.813604 0.000000 6 Br 2.275171 4.817490 3.821889 6.615968 5.526491 7 Cl 2.299486 2.346491 3.618665 3.616273 3.777339 8 Cl 2.343242 2.222209 3.616418 3.560576 3.721885 6 7 8 6 Br 0.000000 7 Cl 3.781854 0.000000 8 Cl 3.777778 3.241527 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 1.645559 0.464762 -0.031845 2 13 0 -1.626145 0.461524 0.039595 3 17 0 2.640772 2.305840 0.022104 4 17 0 -2.640791 2.296585 0.004580 5 35 0 -2.758836 -1.515176 -0.006359 6 35 0 2.767616 -1.513936 0.014449 7 17 0 0.007068 0.467804 -1.645218 8 17 0 -0.039971 0.457843 1.595952 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5367345 0.2500423 0.1947435 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 824.2563892315 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4217. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.71D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000179 -0.000185 -0.000166 Ang= 0.04 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41524386 A.U. after 10 cycles NFock= 10 Conv=0.75D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4217. 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 0.004463085 0.000111729 -0.000661469 2 13 0.004303755 -0.000077215 -0.009862993 3 17 0.000288948 0.000581293 0.000023307 4 17 -0.000241823 0.000601663 0.000006821 5 35 -0.000243670 -0.000581013 -0.000000307 6 35 0.000395601 -0.000739126 -0.000012477 7 17 0.000133252 0.000069823 0.003988792 8 17 -0.009099148 0.000032846 0.006518327 ------------------------------------------------------------------- Cartesian Forces: Max 0.009862993 RMS 0.003411596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009603146 RMS 0.002012239 Search for a local minimum. Step number 12 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 DE= -9.44D-04 DEPred=-8.30D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 3.8800D+00 3.8227D-01 Trust test= 1.14D+00 RLast= 1.27D-01 DXMaxT set to 2.31D+00 ITU= 1 1 1 1 1 0 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08814 0.08926 0.10457 0.13907 0.14193 Eigenvalues --- 0.17089 0.18379 0.18592 0.19729 0.19752 Eigenvalues --- 0.19855 0.19889 0.21416 0.21609 0.33659 Eigenvalues --- 15.34086 15.62871 17.27911 RFO step: Lambda=-4.29620834D-05 EMin= 8.81397512D-02 Quartic linear search produced a step of 0.13307. Iteration 1 RMS(Cart)= 0.00898113 RMS(Int)= 0.00002168 Iteration 2 RMS(Cart)= 0.00001321 RMS(Int)= 0.00001716 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001716 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95623 -0.00065 -0.00105 -0.00191 -0.00296 3.95327 R2 4.29945 -0.00084 -0.00072 -0.00452 -0.00525 4.29420 R3 4.34540 -0.00268 0.00524 -0.00605 -0.00081 4.34459 R4 4.42809 -0.00248 0.00558 -0.00631 -0.00073 4.42735 R5 3.96310 -0.00064 -0.00090 -0.00203 -0.00294 3.96017 R6 4.30610 -0.00062 -0.00096 -0.00213 -0.00308 4.30302 R7 4.43423 -0.00364 0.00563 -0.00642 -0.00078 4.43344 R8 4.19937 0.00960 0.00493 -0.00459 0.00034 4.19971 A1 2.12922 0.00000 0.00500 0.00036 0.00534 2.13456 A2 1.93440 -0.00037 -0.00200 -0.00054 -0.00252 1.93188 A3 1.90354 -0.00051 -0.00279 -0.00099 -0.00377 1.89977 A4 1.94640 -0.00046 -0.00222 -0.00086 -0.00305 1.94335 A5 1.91564 -0.00051 -0.00273 -0.00088 -0.00359 1.91204 A6 1.54565 0.00258 0.00408 0.00386 0.00796 1.55361 A7 2.11556 -0.00015 0.00432 -0.00011 0.00419 2.11976 A8 1.89908 0.00002 -0.00265 -0.00061 -0.00326 1.89582 A9 1.93744 0.00003 -0.00169 -0.00064 -0.00231 1.93513 A10 1.91115 -0.00001 -0.00281 -0.00071 -0.00351 1.90764 A11 1.94711 0.00002 -0.00178 -0.00065 -0.00240 1.94471 A12 1.57686 0.00017 0.00423 0.00373 0.00798 1.58484 A13 1.56297 0.00018 -0.00410 -0.00357 -0.00769 1.55527 A14 1.59770 -0.00292 -0.00421 -0.00402 -0.00824 1.58946 D1 -1.91742 -0.00040 0.00165 -0.00027 0.00140 -1.91602 D2 1.93251 0.00047 -0.00143 0.00067 -0.00078 1.93173 D3 0.00032 0.00002 0.00008 0.00013 0.00021 0.00053 D4 1.94700 0.00046 -0.00099 0.00057 -0.00045 1.94655 D5 -1.96188 -0.00044 0.00103 -0.00057 0.00049 -1.96139 D6 -0.00034 -0.00002 -0.00008 -0.00014 -0.00022 -0.00056 D7 1.96109 0.00008 -0.00065 0.00047 -0.00022 1.96088 D8 -1.97395 -0.00011 0.00058 -0.00078 -0.00017 -1.97412 D9 -0.00034 -0.00002 -0.00008 -0.00014 -0.00022 -0.00056 D10 -1.92559 -0.00008 0.00143 -0.00064 0.00080 -1.92478 D11 1.94083 0.00009 -0.00143 0.00085 -0.00059 1.94024 D12 0.00033 0.00002 0.00008 0.00014 0.00022 0.00055 Item Value Threshold Converged? Maximum Force 0.009603 0.000450 NO RMS Force 0.002012 0.000300 NO Maximum Displacement 0.024524 0.001800 NO RMS Displacement 0.008988 0.001200 NO Predicted change in Energy=-3.363692D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.289861 -0.025223 -0.032835 2 13 0 2.968322 -0.025430 0.048089 3 17 0 -1.281282 -1.866701 0.016362 4 17 0 3.976455 -1.862273 0.011414 5 35 0 4.098233 1.951092 0.007265 6 35 0 -1.403440 1.955055 0.014206 7 17 0 1.346819 -0.026797 -1.647436 8 17 0 1.383915 -0.022671 1.606505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.259188 0.000000 3 Cl 2.091979 4.631460 0.000000 4 Cl 4.645231 2.095631 5.257741 0.000000 5 Br 4.812774 2.277061 6.596575 3.815311 0.000000 6 Br 2.272393 4.799560 3.823708 6.596611 5.501679 7 Cl 2.299056 2.346078 3.613915 3.610505 3.770989 8 Cl 2.342855 2.222390 3.610024 3.556643 3.717638 6 7 8 6 Br 0.000000 7 Cl 3.775277 0.000000 8 Cl 3.770433 3.254156 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 1.639443 0.464534 -0.032519 2 13 0 -1.618930 0.462017 0.040363 3 17 0 2.629261 2.306727 0.021894 4 17 0 -2.628442 2.298108 0.003964 5 35 0 -2.747150 -1.515343 -0.006221 6 35 0 2.754491 -1.514923 0.014291 7 17 0 0.006750 0.467232 -1.651151 8 17 0 -0.038370 0.458177 1.602680 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5355405 0.2519037 0.1959297 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.1286538317 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.60D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000057 -0.000050 0.000103 Ang= 0.01 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) = -2352.41528778 A.U. after 9 cycles NFock= 9 Conv=0.44D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. 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 0.004619321 -0.000035680 -0.000643679 2 13 0.004236995 0.000005507 -0.009831755 3 17 -0.000117715 0.000149539 0.000010973 4 17 0.000137227 0.000171342 0.000019252 5 35 0.000094889 -0.000229404 0.000013803 6 35 -0.000115464 -0.000144816 -0.000011959 7 17 0.000116732 0.000053957 0.004674345 8 17 -0.008971986 0.000029554 0.005769020 ------------------------------------------------------------------- Cartesian Forces: Max 0.009831755 RMS 0.003367711 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009514103 RMS 0.001926464 Search for a local minimum. Step number 13 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 13 DE= -4.39D-05 DEPred=-3.36D-05 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 2.09D-02 DXNew= 3.8800D+00 6.2756D-02 Trust test= 1.31D+00 RLast= 2.09D-02 DXMaxT set to 2.31D+00 ITU= 1 1 1 1 1 1 0 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08876 0.09363 0.10049 0.13796 0.14051 Eigenvalues --- 0.17089 0.17987 0.18353 0.19770 0.19797 Eigenvalues --- 0.19897 0.19930 0.21379 0.21591 0.28299 Eigenvalues --- 14.30055 15.45726 17.00909 RFO step: Lambda=-1.46290397D-05 EMin= 8.87585922D-02 Quartic linear search produced a step of 0.38772. Iteration 1 RMS(Cart)= 0.00327819 RMS(Int)= 0.00000326 Iteration 2 RMS(Cart)= 0.00000224 RMS(Int)= 0.00000172 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95327 -0.00008 -0.00115 0.00029 -0.00086 3.95241 R2 4.29420 -0.00007 -0.00204 0.00082 -0.00122 4.29299 R3 4.34459 -0.00265 -0.00031 -0.00209 -0.00241 4.34218 R4 4.42735 -0.00242 -0.00028 -0.00214 -0.00242 4.42493 R5 3.96017 -0.00008 -0.00114 0.00022 -0.00092 3.95925 R6 4.30302 -0.00015 -0.00120 -0.00091 -0.00210 4.30092 R7 4.43344 -0.00363 -0.00030 -0.00223 -0.00253 4.43091 R8 4.19971 0.00951 0.00013 -0.00101 -0.00088 4.19883 A1 2.13456 -0.00032 0.00207 -0.00208 -0.00001 2.13455 A2 1.93188 -0.00015 -0.00098 0.00058 -0.00039 1.93149 A3 1.89977 -0.00020 -0.00146 0.00055 -0.00091 1.89887 A4 1.94335 -0.00020 -0.00118 0.00039 -0.00079 1.94256 A5 1.91204 -0.00018 -0.00139 0.00072 -0.00067 1.91137 A6 1.55361 0.00161 0.00309 0.00075 0.00384 1.55745 A7 2.11976 -0.00041 0.00163 -0.00228 -0.00066 2.11910 A8 1.89582 0.00032 -0.00126 0.00088 -0.00038 1.89544 A9 1.93513 0.00025 -0.00089 0.00046 -0.00043 1.93470 A10 1.90764 0.00031 -0.00136 0.00080 -0.00056 1.90708 A11 1.94471 0.00025 -0.00093 0.00045 -0.00048 1.94423 A12 1.58484 -0.00081 0.00309 0.00057 0.00366 1.58850 A13 1.55527 0.00112 -0.00298 -0.00052 -0.00351 1.55177 A14 1.58946 -0.00191 -0.00320 -0.00080 -0.00399 1.58547 D1 -1.91602 -0.00038 0.00054 -0.00082 -0.00027 -1.91630 D2 1.93173 0.00046 -0.00030 0.00128 0.00097 1.93270 D3 0.00053 0.00002 0.00008 0.00014 0.00022 0.00075 D4 1.94655 0.00038 -0.00017 0.00080 0.00062 1.94718 D5 -1.96139 -0.00039 0.00019 -0.00094 -0.00075 -1.96214 D6 -0.00056 -0.00002 -0.00009 -0.00015 -0.00024 -0.00080 D7 1.96088 0.00000 -0.00008 0.00069 0.00060 1.96148 D8 -1.97412 -0.00003 -0.00007 -0.00098 -0.00104 -1.97516 D9 -0.00056 -0.00002 -0.00009 -0.00015 -0.00024 -0.00079 D10 -1.92478 -0.00003 0.00031 -0.00111 -0.00080 -1.92558 D11 1.94024 0.00005 -0.00023 0.00134 0.00110 1.94135 D12 0.00055 0.00002 0.00008 0.00015 0.00023 0.00078 Item Value Threshold Converged? Maximum Force 0.009514 0.000450 NO RMS Force 0.001926 0.000300 NO Maximum Displacement 0.007960 0.001800 NO RMS Displacement 0.003278 0.001200 NO Predicted change in Energy=-1.101990D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.286108 -0.025161 -0.032853 2 13 0 2.964434 -0.025331 0.047911 3 17 0 -1.277070 -1.866362 0.016627 4 17 0 3.972783 -1.861498 0.011134 5 35 0 4.094605 1.949763 0.007196 6 35 0 -1.399644 1.954408 0.013965 7 17 0 1.346803 -0.026274 -1.649457 8 17 0 1.383358 -0.022492 1.609047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.251546 0.000000 3 Cl 2.091524 4.623930 0.000000 4 Cl 4.638127 2.095144 5.249858 0.000000 5 Br 4.805474 2.275948 6.589217 3.813209 0.000000 6 Br 2.271750 4.792254 3.822736 6.589697 5.494255 7 Cl 2.297783 2.344737 3.611989 3.608515 3.768241 8 Cl 2.341573 2.221926 3.607428 3.555333 3.715720 6 7 8 6 Br 0.000000 7 Cl 3.772670 0.000000 8 Cl 3.767959 3.258711 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 1.635659 0.464429 -0.032611 2 13 0 -1.615070 0.461523 0.040220 3 17 0 2.624812 2.306460 0.021864 4 17 0 -2.625004 2.296821 0.003551 5 35 0 -2.743331 -1.514540 -0.006017 6 35 0 2.750887 -1.514189 0.014155 7 17 0 0.006696 0.466319 -1.653192 8 17 0 -0.037804 0.457937 1.605205 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5356257 0.2525108 0.1963873 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.5938049733 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4233. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.54D-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 0.000043 -0.000018 -0.000040 Ang= 0.01 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) = -2352.41530489 A.U. after 7 cycles NFock= 7 Conv=0.76D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4233. 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 0.004292078 -0.000039840 -0.000593308 2 13 0.004477484 -0.000084699 -0.009797516 3 17 -0.000214958 -0.000021337 0.000002804 4 17 0.000213950 -0.000017367 0.000017869 5 35 0.000246263 0.000061659 0.000011227 6 35 -0.000226719 0.000036260 -0.000011566 7 17 0.000146304 0.000038906 0.004775401 8 17 -0.008934402 0.000026417 0.005595090 ------------------------------------------------------------------- Cartesian Forces: Max 0.009797516 RMS 0.003347817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009602201 RMS 0.001914873 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 9 10 11 12 13 14 DE= -1.71D-05 DEPred=-1.10D-05 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 9.57D-03 DXNew= 3.8800D+00 2.8714D-02 Trust test= 1.55D+00 RLast= 9.57D-03 DXMaxT set to 2.31D+00 ITU= 1 1 1 1 1 1 1 0 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07793 0.08945 0.11687 0.13099 0.14455 Eigenvalues --- 0.16909 0.17093 0.18335 0.19800 0.19860 Eigenvalues --- 0.19951 0.19962 0.21345 0.21656 0.24025 Eigenvalues --- 10.11088 15.43140 16.84684 RFO step: Lambda=-1.83385847D-05 EMin= 7.79334603D-02 Quartic linear search produced a step of 1.22904. Iteration 1 RMS(Cart)= 0.00337992 RMS(Int)= 0.00000570 Iteration 2 RMS(Cart)= 0.00000469 RMS(Int)= 0.00000239 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95241 0.00012 -0.00106 0.00028 -0.00078 3.95163 R2 4.29299 0.00014 -0.00149 -0.00015 -0.00165 4.29134 R3 4.34218 -0.00248 -0.00296 -0.00110 -0.00406 4.33812 R4 4.42493 -0.00229 -0.00298 -0.00106 -0.00404 4.42089 R5 3.95925 0.00012 -0.00113 0.00029 -0.00084 3.95841 R6 4.30092 0.00018 -0.00258 0.00194 -0.00064 4.30027 R7 4.43091 -0.00351 -0.00311 -0.00119 -0.00430 4.42661 R8 4.19883 0.00960 -0.00108 0.00035 -0.00072 4.19811 A1 2.13455 -0.00034 -0.00001 -0.00273 -0.00274 2.13181 A2 1.93149 -0.00009 -0.00048 0.00084 0.00035 1.93184 A3 1.89887 -0.00010 -0.00111 0.00090 -0.00022 1.89865 A4 1.94256 -0.00012 -0.00097 0.00064 -0.00034 1.94222 A5 1.91137 -0.00008 -0.00083 0.00111 0.00028 1.91165 A6 1.55745 0.00117 0.00472 0.00022 0.00494 1.56239 A7 2.11910 -0.00038 -0.00081 -0.00278 -0.00359 2.11551 A8 1.89544 0.00039 -0.00046 0.00117 0.00070 1.89614 A9 1.93470 0.00031 -0.00053 0.00064 0.00010 1.93480 A10 1.90708 0.00040 -0.00069 0.00118 0.00049 1.90757 A11 1.94423 0.00033 -0.00059 0.00074 0.00014 1.94437 A12 1.58850 -0.00126 0.00450 -0.00007 0.00442 1.59292 A13 1.55177 0.00153 -0.00431 0.00010 -0.00421 1.54756 A14 1.58547 -0.00145 -0.00491 -0.00025 -0.00515 1.58031 D1 -1.91630 -0.00033 -0.00034 -0.00096 -0.00130 -1.91759 D2 1.93270 0.00039 0.00119 0.00158 0.00277 1.93547 D3 0.00075 0.00002 0.00028 0.00020 0.00047 0.00123 D4 1.94718 0.00030 0.00076 0.00087 0.00163 1.94881 D5 -1.96214 -0.00032 -0.00092 -0.00112 -0.00205 -1.96419 D6 -0.00080 -0.00001 -0.00029 -0.00021 -0.00050 -0.00129 D7 1.96148 -0.00009 0.00074 0.00063 0.00137 1.96285 D8 -1.97516 0.00005 -0.00128 -0.00117 -0.00246 -1.97762 D9 -0.00079 -0.00001 -0.00029 -0.00021 -0.00050 -0.00129 D10 -1.92558 0.00006 -0.00098 -0.00113 -0.00211 -1.92770 D11 1.94135 -0.00003 0.00136 0.00158 0.00294 1.94429 D12 0.00078 0.00001 0.00029 0.00020 0.00049 0.00127 Item Value Threshold Converged? Maximum Force 0.009602 0.000450 NO RMS Force 0.001915 0.000300 NO Maximum Displacement 0.009694 0.001800 NO RMS Displacement 0.003380 0.001200 NO Predicted change in Energy=-1.663143D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.281182 -0.025045 -0.032648 2 13 0 2.959304 -0.025236 0.047248 3 17 0 -1.273926 -1.864811 0.016979 4 17 0 3.970171 -1.859518 0.010788 5 35 0 4.093502 1.947169 0.007265 6 35 0 -1.397618 1.951910 0.013343 7 17 0 1.346451 -0.025272 -1.651521 8 17 0 1.382459 -0.022144 1.612115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.241471 0.000000 3 Cl 2.091111 4.615755 0.000000 4 Cl 4.630463 2.094700 5.244104 0.000000 5 Br 4.798863 2.275607 6.583356 3.808686 0.000000 6 Br 2.270879 4.784666 3.818726 6.583323 5.491125 7 Cl 2.295635 2.342459 3.610288 3.607165 3.766747 8 Cl 2.339435 2.221545 3.605033 3.554778 3.715305 6 7 8 6 Br 0.000000 7 Cl 3.769739 0.000000 8 Cl 3.765871 3.263837 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 1.630886 0.463572 -0.032452 2 13 0 -1.609785 0.461041 0.039517 3 17 0 2.622009 2.304081 0.021810 4 17 0 -2.622051 2.294546 0.002785 5 35 0 -2.742277 -1.512233 -0.005607 6 35 0 2.748814 -1.512531 0.013899 7 17 0 0.007217 0.464425 -1.655301 8 17 0 -0.036769 0.457347 1.608232 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5363223 0.2528537 0.1967774 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 826.0975881374 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4233. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.47D-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= 1.000000 0.000083 -0.000018 0.000063 Ang= 0.01 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) = -2352.41532937 A.U. after 8 cycles NFock= 8 Conv=0.17D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4233. 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 0.003659251 -0.000095842 -0.000492948 2 13 0.005055107 -0.000025807 -0.009686654 3 17 -0.000247550 -0.000243311 -0.000009041 4 17 0.000212370 -0.000244389 0.000009555 5 35 0.000233353 0.000236468 0.000007165 6 35 -0.000318794 0.000327384 -0.000006039 7 17 0.000237884 0.000016389 0.004805360 8 17 -0.008831621 0.000029109 0.005372602 ------------------------------------------------------------------- Cartesian Forces: Max 0.009686654 RMS 0.003314015 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009668708 RMS 0.001907117 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 9 10 11 12 13 14 15 DE= -2.45D-05 DEPred=-1.66D-05 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 1.43D-02 DXNew= 3.8800D+00 4.2873D-02 Trust test= 1.47D+00 RLast= 1.43D-02 DXMaxT set to 2.31D+00 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06501 0.08991 0.12109 0.12957 0.14835 Eigenvalues --- 0.15812 0.17095 0.18309 0.19795 0.19891 Eigenvalues --- 0.19973 0.20029 0.20787 0.21380 0.21883 Eigenvalues --- 7.06128 15.42053 16.81901 RFO step: Lambda=-2.63100042D-05 EMin= 6.50097794D-02 Quartic linear search produced a step of 0.88531. Iteration 1 RMS(Cart)= 0.00342183 RMS(Int)= 0.00001020 Iteration 2 RMS(Cart)= 0.00000852 RMS(Int)= 0.00000520 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95163 0.00033 -0.00069 0.00099 0.00030 3.95193 R2 4.29134 0.00044 -0.00146 0.00309 0.00164 4.29298 R3 4.33812 -0.00217 -0.00359 -0.00073 -0.00432 4.33380 R4 4.42089 -0.00210 -0.00358 -0.00063 -0.00420 4.41669 R5 3.95841 0.00032 -0.00074 0.00077 0.00003 3.95844 R6 4.30027 0.00032 -0.00057 0.00100 0.00043 4.30071 R7 4.42661 -0.00332 -0.00381 -0.00081 -0.00463 4.42198 R8 4.19811 0.00967 -0.00064 0.00131 0.00067 4.19878 A1 2.13181 -0.00021 -0.00243 -0.00349 -0.00591 2.12590 A2 1.93184 -0.00007 0.00031 0.00110 0.00140 1.93324 A3 1.89865 -0.00003 -0.00019 0.00129 0.00108 1.89973 A4 1.94222 -0.00006 -0.00030 0.00096 0.00065 1.94287 A5 1.91165 -0.00002 0.00025 0.00160 0.00184 1.91350 A6 1.56239 0.00062 0.00437 -0.00040 0.00397 1.56636 A7 2.11551 -0.00018 -0.00318 -0.00342 -0.00660 2.10891 A8 1.89614 0.00042 0.00062 0.00160 0.00221 1.89836 A9 1.93480 0.00033 0.00009 0.00090 0.00098 1.93578 A10 1.90757 0.00045 0.00043 0.00161 0.00204 1.90961 A11 1.94437 0.00037 0.00013 0.00101 0.00113 1.94550 A12 1.59292 -0.00178 0.00391 -0.00084 0.00307 1.59599 A13 1.54756 0.00203 -0.00373 0.00086 -0.00287 1.54469 A14 1.58031 -0.00087 -0.00456 0.00038 -0.00417 1.57614 D1 -1.91759 -0.00020 -0.00115 -0.00108 -0.00224 -1.91983 D2 1.93547 0.00025 0.00245 0.00198 0.00444 1.93991 D3 0.00123 0.00001 0.00042 0.00028 0.00070 0.00193 D4 1.94881 0.00013 0.00144 0.00089 0.00234 1.95115 D5 -1.96419 -0.00018 -0.00181 -0.00139 -0.00321 -1.96740 D6 -0.00129 -0.00001 -0.00044 -0.00030 -0.00074 -0.00203 D7 1.96285 -0.00025 0.00121 0.00061 0.00183 1.96468 D8 -1.97762 0.00022 -0.00218 -0.00134 -0.00352 -1.98114 D9 -0.00129 -0.00001 -0.00044 -0.00030 -0.00074 -0.00203 D10 -1.92770 0.00024 -0.00187 -0.00124 -0.00312 -1.93082 D11 1.94429 -0.00020 0.00260 0.00186 0.00447 1.94876 D12 0.00127 0.00001 0.00043 0.00029 0.00072 0.00199 Item Value Threshold Converged? Maximum Force 0.009669 0.000450 NO RMS Force 0.001907 0.000300 NO Maximum Displacement 0.007768 0.001800 NO RMS Displacement 0.003425 0.001200 NO Predicted change in Energy=-2.014746D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.277071 -0.025001 -0.032144 2 13 0 2.955386 -0.025135 0.046078 3 17 0 -1.274321 -1.862517 0.017251 4 17 0 3.971407 -1.856599 0.010488 5 35 0 4.097260 1.943129 0.007508 6 35 0 -1.400947 1.948764 0.012374 7 17 0 1.345871 -0.023946 -1.652485 8 17 0 1.381576 -0.021642 1.614499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.233404 0.000000 3 Cl 2.091270 4.611640 0.000000 4 Cl 4.626676 2.094714 5.245735 0.000000 5 Br 4.796863 2.275836 6.583079 3.801814 0.000000 6 Br 2.271746 4.782787 3.813387 6.583538 5.498212 7 Cl 2.293349 2.340011 3.610231 3.607981 3.767639 8 Cl 2.337211 2.221899 3.604693 3.556283 3.717215 6 7 8 6 Br 0.000000 7 Cl 3.769397 0.000000 8 Cl 3.767192 3.267179 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 1.626766 0.462911 -0.031920 2 13 0 -1.605876 0.459978 0.038208 3 17 0 2.622183 2.301301 0.021704 4 17 0 -2.623504 2.290534 0.001803 5 35 0 -2.745823 -1.509305 -0.005077 6 35 0 2.752358 -1.509855 0.013549 7 17 0 0.007885 0.461886 -1.656319 8 17 0 -0.035993 0.456459 1.610561 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5375783 0.2524691 0.1967703 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 826.2950411294 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4233. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.42D-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 0.000105 -0.000009 -0.000034 Ang= 0.01 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) = -2352.41536008 A.U. after 8 cycles NFock= 8 Conv=0.25D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4233. 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 0.002680132 0.000058099 -0.000346886 2 13 0.005739908 0.000030772 -0.009466155 3 17 -0.000110646 -0.000335655 -0.000022315 4 17 0.000046571 -0.000376210 -0.000004403 5 35 0.000062619 0.000319299 -0.000001226 6 35 -0.000109691 0.000268538 -0.000002708 7 17 0.000359434 -0.000004838 0.004726015 8 17 -0.008668328 0.000039995 0.005117679 ------------------------------------------------------------------- Cartesian Forces: Max 0.009466155 RMS 0.003253960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009598701 RMS 0.001890524 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 9 10 11 12 13 14 15 16 DE= -3.07D-05 DEPred=-2.01D-05 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 1.72D-02 DXNew= 3.8800D+00 5.1678D-02 Trust test= 1.52D+00 RLast= 1.72D-02 DXMaxT set to 2.31D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05650 0.09037 0.11902 0.13353 0.14086 Eigenvalues --- 0.15646 0.17096 0.18270 0.18301 0.19886 Eigenvalues --- 0.19922 0.20008 0.20117 0.21331 0.21718 Eigenvalues --- 4.91944 15.41089 16.80789 RFO step: Lambda=-3.13712066D-05 EMin= 5.65029597D-02 Quartic linear search produced a step of 1.10867. Iteration 1 RMS(Cart)= 0.00560808 RMS(Int)= 0.00001924 Iteration 2 RMS(Cart)= 0.00001803 RMS(Int)= 0.00000831 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000831 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95193 0.00035 0.00033 0.00102 0.00136 3.95328 R2 4.29298 0.00029 0.00182 0.00068 0.00249 4.29547 R3 4.33380 -0.00185 -0.00479 0.00127 -0.00352 4.33028 R4 4.41669 -0.00195 -0.00466 0.00149 -0.00316 4.41352 R5 3.95844 0.00035 0.00003 0.00095 0.00098 3.95942 R6 4.30071 0.00031 0.00048 0.00221 0.00269 4.30339 R7 4.42198 -0.00315 -0.00513 0.00129 -0.00384 4.41814 R8 4.19878 0.00960 0.00074 0.00339 0.00413 4.20291 A1 2.12590 0.00010 -0.00656 -0.00232 -0.00887 2.11703 A2 1.93324 -0.00012 0.00155 0.00081 0.00235 1.93558 A3 1.89973 -0.00003 0.00120 0.00111 0.00230 1.90204 A4 1.94287 -0.00007 0.00072 0.00077 0.00147 1.94433 A5 1.91350 -0.00005 0.00204 0.00130 0.00334 1.91683 A6 1.56636 0.00020 0.00440 -0.00124 0.00316 1.56952 A7 2.10891 0.00021 -0.00732 -0.00190 -0.00922 2.09969 A8 1.89836 0.00034 0.00245 0.00115 0.00360 1.90195 A9 1.93578 0.00029 0.00109 0.00063 0.00170 1.93747 A10 1.90961 0.00038 0.00226 0.00124 0.00349 1.91310 A11 1.94550 0.00033 0.00125 0.00078 0.00202 1.94752 A12 1.59599 -0.00215 0.00340 -0.00173 0.00166 1.59765 A13 1.54469 0.00237 -0.00318 0.00173 -0.00145 1.54324 A14 1.57614 -0.00042 -0.00463 0.00125 -0.00337 1.57277 D1 -1.91983 -0.00002 -0.00248 -0.00049 -0.00298 -1.92281 D2 1.93991 0.00003 0.00492 0.00133 0.00626 1.94617 D3 0.00193 0.00001 0.00078 0.00032 0.00110 0.00303 D4 1.95115 -0.00007 0.00259 0.00022 0.00282 1.95397 D5 -1.96740 0.00000 -0.00356 -0.00087 -0.00444 -1.97184 D6 -0.00203 -0.00001 -0.00082 -0.00034 -0.00116 -0.00319 D7 1.96468 -0.00045 0.00203 -0.00013 0.00191 1.96660 D8 -1.98114 0.00042 -0.00390 -0.00072 -0.00463 -1.98577 D9 -0.00203 -0.00001 -0.00082 -0.00034 -0.00116 -0.00319 D10 -1.93082 0.00048 -0.00346 -0.00030 -0.00376 -1.93458 D11 1.94876 -0.00044 0.00495 0.00107 0.00603 1.95479 D12 0.00199 0.00001 0.00080 0.00033 0.00113 0.00313 Item Value Threshold Converged? Maximum Force 0.009599 0.000450 NO RMS Force 0.001891 0.000300 NO Maximum Displacement 0.017699 0.001800 NO RMS Displacement 0.005615 0.001200 NO Predicted change in Energy=-2.751292D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.274284 -0.024867 -0.031272 2 13 0 2.953113 -0.024990 0.044349 3 17 0 -1.278438 -1.859457 0.017380 4 17 0 3.976204 -1.853136 0.010103 5 35 0 4.106626 1.938163 0.007814 6 35 0 -1.409417 1.944022 0.010914 7 17 0 1.344946 -0.021959 -1.652690 8 17 0 1.380410 -0.020723 1.616972 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.228283 0.000000 3 Cl 2.091988 4.612160 0.000000 4 Cl 4.627194 2.095234 5.254651 0.000000 5 Br 4.800769 2.277257 6.589455 3.793543 0.000000 6 Br 2.273066 4.786418 3.805738 6.589637 5.516047 7 Cl 2.291486 2.337981 3.612156 3.611317 3.771768 8 Cl 2.335537 2.224086 3.606814 3.560606 3.722752 6 7 8 6 Br 0.000000 7 Cl 3.770831 0.000000 8 Cl 3.771309 3.269854 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 1.624099 0.461572 -0.030954 2 13 0 -1.603483 0.458893 0.036263 3 17 0 2.626552 2.296991 0.021379 4 17 0 -2.628046 2.286184 0.000418 5 35 0 -2.755216 -1.505224 -0.004417 6 35 0 2.760803 -1.506370 0.013041 7 17 0 0.009099 0.458228 -1.656584 8 17 0 -0.034875 0.455051 1.612973 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5393636 0.2513091 0.1963469 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 826.0690453501 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4233. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.39D-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 0.000144 -0.000006 0.000051 Ang= 0.02 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) = -2352.41540056 A.U. after 8 cycles NFock= 8 Conv=0.37D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4233. 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 0.001614494 0.000156426 -0.000152568 2 13 0.006400587 0.000192582 -0.009048072 3 17 0.000198691 -0.000310348 -0.000037368 4 17 -0.000291301 -0.000381780 -0.000021139 5 35 -0.000350671 0.000164019 -0.000008569 6 35 0.000235085 0.000151745 0.000005953 7 17 0.000527182 -0.000029761 0.004674236 8 17 -0.008334066 0.000057118 0.004587527 ------------------------------------------------------------------- Cartesian Forces: Max 0.009048072 RMS 0.003154069 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009162487 RMS 0.001843312 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 9 10 11 12 13 14 15 16 17 DE= -4.05D-05 DEPred=-2.75D-05 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 2.17D-02 DXNew= 3.8800D+00 6.5243D-02 Trust test= 1.47D+00 RLast= 2.17D-02 DXMaxT set to 2.31D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05466 0.09063 0.11224 0.11672 0.14998 Eigenvalues --- 0.16138 0.17101 0.17924 0.18250 0.19906 Eigenvalues --- 0.19941 0.20025 0.20217 0.21303 0.21696 Eigenvalues --- 3.63200 15.40339 16.80341 RFO step: Lambda=-3.40653727D-05 EMin= 5.46637744D-02 Quartic linear search produced a step of 0.90265. Iteration 1 RMS(Cart)= 0.00628907 RMS(Int)= 0.00001718 Iteration 2 RMS(Cart)= 0.00001657 RMS(Int)= 0.00000656 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000656 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95328 0.00018 0.00122 0.00061 0.00183 3.95512 R2 4.29547 0.00001 0.00225 0.00135 0.00361 4.29908 R3 4.33028 -0.00161 -0.00318 0.00130 -0.00188 4.32840 R4 4.41352 -0.00194 -0.00286 0.00153 -0.00132 4.41220 R5 3.95942 0.00019 0.00089 0.00043 0.00132 3.96073 R6 4.30339 -0.00004 0.00242 -0.00053 0.00190 4.30529 R7 4.41814 -0.00309 -0.00346 0.00131 -0.00216 4.41599 R8 4.20291 0.00916 0.00373 0.00362 0.00735 4.21026 A1 2.11703 0.00060 -0.00801 -0.00043 -0.00843 2.10859 A2 1.93558 -0.00024 0.00212 0.00014 0.00224 1.93783 A3 1.90204 -0.00012 0.00208 0.00049 0.00256 1.90460 A4 1.94433 -0.00015 0.00132 0.00026 0.00157 1.94591 A5 1.91683 -0.00018 0.00301 0.00060 0.00360 1.92043 A6 1.56952 -0.00013 0.00285 -0.00123 0.00161 1.57113 A7 2.09969 0.00078 -0.00832 0.00021 -0.00811 2.09158 A8 1.90195 0.00017 0.00325 0.00038 0.00362 1.90557 A9 1.93747 0.00018 0.00153 0.00007 0.00159 1.93906 A10 1.91310 0.00022 0.00315 0.00047 0.00362 1.91671 A11 1.94752 0.00020 0.00182 0.00018 0.00200 1.94951 A12 1.59765 -0.00235 0.00150 -0.00177 -0.00028 1.59737 A13 1.54324 0.00255 -0.00131 0.00177 0.00046 1.54370 A14 1.57277 -0.00007 -0.00304 0.00123 -0.00180 1.57097 D1 -1.92281 0.00023 -0.00269 0.00029 -0.00241 -1.92522 D2 1.94617 -0.00025 0.00565 0.00051 0.00617 1.95233 D3 0.00303 0.00001 0.00100 0.00034 0.00134 0.00437 D4 1.95397 -0.00033 0.00255 -0.00060 0.00196 1.95593 D5 -1.97184 0.00023 -0.00401 -0.00025 -0.00427 -1.97611 D6 -0.00319 0.00000 -0.00104 -0.00036 -0.00140 -0.00459 D7 1.96660 -0.00069 0.00173 -0.00090 0.00083 1.96743 D8 -1.98577 0.00067 -0.00418 0.00007 -0.00411 -1.98988 D9 -0.00319 -0.00001 -0.00104 -0.00036 -0.00140 -0.00458 D10 -1.93458 0.00078 -0.00340 0.00067 -0.00272 -1.93730 D11 1.95479 -0.00074 0.00545 0.00012 0.00557 1.96036 D12 0.00313 0.00001 0.00102 0.00035 0.00137 0.00450 Item Value Threshold Converged? Maximum Force 0.009162 0.000450 NO RMS Force 0.001843 0.000300 NO Maximum Displacement 0.020730 0.001800 NO RMS Displacement 0.006295 0.001200 NO Predicted change in Energy=-2.884918D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.273395 -0.024676 -0.030212 2 13 0 2.953346 -0.024729 0.042484 3 17 0 -1.283703 -1.857024 0.017208 4 17 0 3.982179 -1.850474 0.009625 5 35 0 4.117596 1.933281 0.007955 6 35 0 -1.420154 1.939729 0.009314 7 17 0 1.344099 -0.019657 -1.651955 8 17 0 1.379192 -0.019398 1.619150 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.227559 0.000000 3 Cl 2.092957 4.616333 0.000000 4 Cl 4.630878 2.095930 5.265892 0.000000 5 Br 4.807895 2.278261 6.598525 3.786178 0.000000 6 Br 2.274974 4.794549 3.799212 6.599306 5.537754 7 Cl 2.290493 2.336840 3.614882 3.615550 3.776447 8 Cl 2.334838 2.227974 3.610277 3.566364 3.729311 6 7 8 6 Br 0.000000 7 Cl 3.773606 0.000000 8 Cl 3.777048 3.271293 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 1.623165 0.460506 -0.029780 2 13 0 -1.603759 0.457475 0.034214 3 17 0 2.631598 2.293804 0.020738 4 17 0 -2.634236 2.282247 -0.001049 5 35 0 -2.766048 -1.501635 -0.003852 6 35 0 2.771682 -1.502816 0.012440 7 17 0 0.010056 0.454282 -1.655879 8 17 0 -0.033858 0.453316 1.615119 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5410501 0.2498642 0.1957079 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.5513444491 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4229. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.39D-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 0.000144 -0.000010 -0.000032 Ang= 0.02 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41544478 A.U. after 9 cycles NFock= 9 Conv=0.69D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4229. 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 0.000758015 0.000299604 0.000056040 2 13 0.006600795 0.000217071 -0.008488963 3 17 0.000546521 -0.000190737 -0.000048730 4 17 -0.000652967 -0.000302570 -0.000033728 5 35 -0.000709401 0.000065532 -0.000015473 6 35 0.000661210 -0.000110182 0.000014724 7 17 0.000682526 -0.000051524 0.004638995 8 17 -0.007886698 0.000072804 0.003877135 ------------------------------------------------------------------- Cartesian Forces: Max 0.008488963 RMS 0.003009621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008428280 RMS 0.001775475 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 9 10 11 12 13 14 15 16 17 18 DE= -4.42D-05 DEPred=-2.88D-05 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 2.04D-02 DXNew= 3.8800D+00 6.1330D-02 Trust test= 1.53D+00 RLast= 2.04D-02 DXMaxT set to 2.31D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05400 0.09083 0.10234 0.11342 0.15257 Eigenvalues --- 0.16491 0.17107 0.18227 0.18431 0.19924 Eigenvalues --- 0.19960 0.20037 0.20437 0.21280 0.21794 Eigenvalues --- 2.41896 15.40002 16.79757 RFO step: Lambda=-4.34641201D-05 EMin= 5.40033694D-02 Quartic linear search produced a step of 1.15537. Iteration 1 RMS(Cart)= 0.00761871 RMS(Int)= 0.00002137 Iteration 2 RMS(Cart)= 0.00002086 RMS(Int)= 0.00000547 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000547 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95512 -0.00010 0.00212 0.00018 0.00230 3.95741 R2 4.29908 -0.00043 0.00417 -0.00109 0.00308 4.30216 R3 4.32840 -0.00149 -0.00217 0.00015 -0.00202 4.32639 R4 4.41220 -0.00208 -0.00153 0.00038 -0.00114 4.41106 R5 3.96073 -0.00006 0.00152 0.00010 0.00162 3.96235 R6 4.30529 -0.00031 0.00219 0.00048 0.00267 4.30796 R7 4.41599 -0.00312 -0.00249 0.00006 -0.00243 4.41355 R8 4.21026 0.00843 0.00849 0.00362 0.01210 4.22236 A1 2.10859 0.00107 -0.00975 0.00063 -0.00912 2.09948 A2 1.93783 -0.00037 0.00259 -0.00032 0.00226 1.94008 A3 1.90460 -0.00024 0.00296 0.00010 0.00305 1.90765 A4 1.94591 -0.00025 0.00182 -0.00019 0.00162 1.94753 A5 1.92043 -0.00034 0.00416 0.00012 0.00427 1.92470 A6 1.57113 -0.00029 0.00186 -0.00068 0.00118 1.57231 A7 2.09158 0.00131 -0.00937 0.00149 -0.00789 2.08369 A8 1.90557 -0.00002 0.00418 -0.00011 0.00407 1.90964 A9 1.93906 0.00003 0.00184 -0.00045 0.00139 1.94045 A10 1.91671 0.00003 0.00418 0.00004 0.00421 1.92093 A11 1.94951 0.00005 0.00231 -0.00029 0.00201 1.95153 A12 1.59737 -0.00234 -0.00032 -0.00143 -0.00176 1.59561 A13 1.54370 0.00251 0.00053 0.00146 0.00199 1.54569 A14 1.57097 0.00011 -0.00208 0.00064 -0.00144 1.56953 D1 -1.92522 0.00044 -0.00278 0.00071 -0.00208 -1.92729 D2 1.95233 -0.00051 0.00713 0.00030 0.00744 1.95977 D3 0.00437 0.00002 0.00155 0.00049 0.00204 0.00641 D4 1.95593 -0.00054 0.00226 -0.00109 0.00118 1.95711 D5 -1.97611 0.00043 -0.00493 -0.00006 -0.00500 -1.98111 D6 -0.00459 0.00000 -0.00161 -0.00051 -0.00212 -0.00670 D7 1.96743 -0.00088 0.00096 -0.00156 -0.00059 1.96684 D8 -1.98988 0.00088 -0.00475 0.00038 -0.00437 -1.99424 D9 -0.00458 0.00000 -0.00161 -0.00051 -0.00212 -0.00670 D10 -1.93730 0.00102 -0.00315 0.00130 -0.00185 -1.93916 D11 1.96036 -0.00098 0.00644 -0.00015 0.00629 1.96665 D12 0.00450 0.00000 0.00158 0.00050 0.00208 0.00657 Item Value Threshold Converged? Maximum Force 0.008428 0.000450 NO RMS Force 0.001775 0.000300 NO Maximum Displacement 0.026128 0.001800 NO RMS Displacement 0.007623 0.001200 NO Predicted change in Energy=-3.951132D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.273313 -0.024284 -0.028649 2 13 0 2.955177 -0.024314 0.039926 3 17 0 -1.289509 -1.854818 0.016606 4 17 0 3.988431 -1.848575 0.008833 5 35 0 4.131422 1.928206 0.007831 6 35 0 -1.433360 1.934271 0.007141 7 17 0 1.343059 -0.016290 -1.649990 8 17 0 1.377254 -0.017142 1.621873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.229219 0.000000 3 Cl 2.094172 4.622624 0.000000 4 Cl 4.635936 2.096785 5.277949 0.000000 5 Br 4.818220 2.279674 6.610434 3.779487 0.000000 6 Br 2.276605 4.805871 3.791831 6.611032 5.564786 7 Cl 2.289426 2.335552 3.617754 3.620352 3.782116 8 Cl 2.334233 2.234379 3.614632 3.574114 3.738309 6 7 8 6 Br 0.000000 7 Cl 3.776146 0.000000 8 Cl 3.783506 3.272041 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 1.623156 0.458740 -0.028084 2 13 0 -1.605512 0.456080 0.031510 3 17 0 2.637687 2.290140 0.019439 4 17 0 -2.640204 2.279464 -0.003014 5 35 0 -2.780026 -1.497435 -0.003261 6 35 0 2.784741 -1.498830 0.011530 7 17 0 0.011307 0.448898 -1.653912 8 17 0 -0.031990 0.450711 1.617842 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5429242 0.2481120 0.1948837 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 824.8492342835 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 701 LenP2D= 4226. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.41D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000182 -0.000027 0.000056 Ang= 0.02 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41550497 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 701 LenP2D= 4226. 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 -0.000043096 0.000316443 0.000353084 2 13 0.006513726 0.000273358 -0.007636656 3 17 0.000944740 -0.000025276 -0.000058279 4 17 -0.001056645 -0.000152137 -0.000044433 5 35 -0.001144835 -0.000140426 -0.000019341 6 35 0.001064428 -0.000285748 0.000030397 7 17 0.000900854 -0.000076201 0.004494401 8 17 -0.007179171 0.000089988 0.002880826 ------------------------------------------------------------------- Cartesian Forces: Max 0.007636656 RMS 0.002787605 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007279326 RMS 0.001679499 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 9 10 11 12 13 14 15 16 17 18 19 DE= -6.02D-05 DEPred=-3.95D-05 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 2.41D-02 DXNew= 3.8800D+00 7.2225D-02 Trust test= 1.52D+00 RLast= 2.41D-02 DXMaxT set to 2.31D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05229 0.09067 0.09732 0.11476 0.15062 Eigenvalues --- 0.16840 0.17166 0.18212 0.18459 0.19931 Eigenvalues --- 0.19972 0.20048 0.20756 0.21269 0.22069 Eigenvalues --- 1.37560 15.39969 16.79122 RFO step: Lambda=-6.74297077D-05 EMin= 5.22901989D-02 Quartic linear search produced a step of 1.10812. Iteration 1 RMS(Cart)= 0.00855954 RMS(Int)= 0.00002595 Iteration 2 RMS(Cart)= 0.00002540 RMS(Int)= 0.00000694 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95741 -0.00044 0.00254 -0.00020 0.00234 3.95976 R2 4.30216 -0.00079 0.00341 -0.00104 0.00238 4.30454 R3 4.32639 -0.00133 -0.00224 -0.00088 -0.00312 4.32327 R4 4.41106 -0.00229 -0.00127 -0.00059 -0.00186 4.40920 R5 3.96235 -0.00039 0.00179 -0.00045 0.00134 3.96369 R6 4.30796 -0.00071 0.00296 -0.00268 0.00028 4.30824 R7 4.41355 -0.00317 -0.00270 -0.00111 -0.00380 4.40975 R8 4.22236 0.00728 0.01341 0.00465 0.01806 4.24042 A1 2.09948 0.00159 -0.01010 0.00134 -0.00876 2.09071 A2 1.94008 -0.00052 0.00250 -0.00070 0.00179 1.94187 A3 1.90765 -0.00038 0.00338 -0.00003 0.00335 1.91100 A4 1.94753 -0.00037 0.00179 -0.00045 0.00133 1.94886 A5 1.92470 -0.00053 0.00473 -0.00004 0.00467 1.92937 A6 1.57231 -0.00039 0.00131 -0.00068 0.00062 1.57293 A7 2.08369 0.00185 -0.00874 0.00256 -0.00618 2.07751 A8 1.90964 -0.00024 0.00451 -0.00026 0.00425 1.91389 A9 1.94045 -0.00014 0.00154 -0.00080 0.00074 1.94119 A10 1.92093 -0.00019 0.00467 -0.00011 0.00456 1.92549 A11 1.95153 -0.00014 0.00223 -0.00067 0.00157 1.95310 A12 1.59561 -0.00217 -0.00194 -0.00185 -0.00380 1.59181 A13 1.54569 0.00232 0.00221 0.00192 0.00414 1.54983 A14 1.56953 0.00024 -0.00160 0.00060 -0.00101 1.56852 D1 -1.92729 0.00067 -0.00230 0.00119 -0.00110 -1.92840 D2 1.95977 -0.00078 0.00824 0.00037 0.00862 1.96839 D3 0.00641 0.00002 0.00226 0.00078 0.00306 0.00947 D4 1.95711 -0.00076 0.00131 -0.00181 -0.00049 1.95662 D5 -1.98111 0.00063 -0.00554 -0.00004 -0.00559 -1.98670 D6 -0.00670 0.00000 -0.00235 -0.00080 -0.00314 -0.00985 D7 1.96684 -0.00105 -0.00066 -0.00244 -0.00311 1.96373 D8 -1.99424 0.00107 -0.00484 0.00070 -0.00413 -1.99838 D9 -0.00670 0.00000 -0.00235 -0.00080 -0.00315 -0.00985 D10 -1.93916 0.00122 -0.00205 0.00200 -0.00005 -1.93920 D11 1.96665 -0.00119 0.00697 -0.00028 0.00668 1.97334 D12 0.00657 0.00000 0.00230 0.00079 0.00308 0.00965 Item Value Threshold Converged? Maximum Force 0.007279 0.000450 NO RMS Force 0.001679 0.000300 NO Maximum Displacement 0.028619 0.001800 NO RMS Displacement 0.008557 0.001200 NO Predicted change in Energy=-5.638815D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.273855 -0.023585 -0.026388 2 13 0 2.959028 -0.023543 0.036411 3 17 0 -1.294124 -1.853358 0.015292 4 17 0 3.993556 -1.847935 0.007585 5 35 0 4.146567 1.922348 0.007240 6 35 0 -1.448302 1.927926 0.004275 7 17 0 1.341948 -0.011407 -1.645942 8 17 0 1.374342 -0.013394 1.625096 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.233492 0.000000 3 Cl 2.095413 4.630115 0.000000 4 Cl 4.641142 2.097495 5.287688 0.000000 5 Br 4.829898 2.279823 6.622472 3.773387 0.000000 6 Br 2.277863 4.820148 3.784441 6.623515 5.594873 7 Cl 2.287777 2.333539 3.619580 3.624639 3.786595 8 Cl 2.333250 2.243936 3.619067 3.583596 3.748304 6 7 8 6 Br 0.000000 7 Cl 3.777529 0.000000 8 Cl 3.789869 3.271199 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 1.623652 0.456588 -0.025684 2 13 0 -1.609394 0.454010 0.027958 3 17 0 2.642334 2.287218 0.017141 4 17 0 -2.645297 2.277542 -0.005538 5 35 0 -2.795289 -1.492861 -0.002723 6 35 0 2.799570 -1.493949 0.010165 7 17 0 0.012454 0.441572 -1.649796 8 17 0 -0.029209 0.446644 1.621133 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5450175 0.2462612 0.1939885 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 824.1254280155 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4219. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.45D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000216 -0.000055 0.000013 Ang= 0.03 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41559305 A.U. after 9 cycles NFock= 9 Conv=0.81D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4219. 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 -0.000748460 0.000244321 0.000783053 2 13 0.005824766 0.000109220 -0.006402661 3 17 0.001317721 0.000134479 -0.000061838 4 17 -0.001419252 0.000001536 -0.000052439 5 35 -0.001405572 -0.000118630 -0.000024748 6 35 0.001398657 -0.000364735 0.000052838 7 17 0.001193021 -0.000105349 0.004059132 8 17 -0.006160882 0.000099158 0.001646663 ------------------------------------------------------------------- Cartesian Forces: Max 0.006402661 RMS 0.002437668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005700271 RMS 0.001546473 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 9 10 11 12 13 14 15 16 17 18 19 20 DE= -8.81D-05 DEPred=-5.64D-05 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 2.85D-02 DXNew= 3.8800D+00 8.5478D-02 Trust test= 1.56D+00 RLast= 2.85D-02 DXMaxT set to 2.31D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04937 0.09073 0.09151 0.11896 0.14868 Eigenvalues --- 0.17021 0.17410 0.18196 0.18293 0.19929 Eigenvalues --- 0.19968 0.20055 0.21000 0.21283 0.22813 Eigenvalues --- 0.67833 15.40362 16.78752 RFO step: Lambda=-1.12114596D-04 EMin= 4.93711039D-02 Quartic linear search produced a step of 1.29784. Iteration 1 RMS(Cart)= 0.01034066 RMS(Int)= 0.00004203 Iteration 2 RMS(Cart)= 0.00004529 RMS(Int)= 0.00001728 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95976 -0.00076 0.00304 -0.00123 0.00181 3.96157 R2 4.30454 -0.00103 0.00309 -0.00405 -0.00096 4.30358 R3 4.32327 -0.00103 -0.00404 -0.00255 -0.00659 4.31668 R4 4.40920 -0.00253 -0.00241 -0.00221 -0.00463 4.40457 R5 3.96369 -0.00070 0.00174 -0.00142 0.00032 3.96401 R6 4.30824 -0.00083 0.00037 -0.00293 -0.00256 4.30568 R7 4.40975 -0.00314 -0.00494 -0.00298 -0.00791 4.40184 R8 4.24042 0.00570 0.02344 0.00579 0.02923 4.26965 A1 2.09071 0.00207 -0.01137 0.00380 -0.00758 2.08313 A2 1.94187 -0.00066 0.00232 -0.00174 0.00057 1.94244 A3 1.91100 -0.00053 0.00435 -0.00072 0.00365 1.91465 A4 1.94886 -0.00049 0.00173 -0.00130 0.00042 1.94928 A5 1.92937 -0.00073 0.00607 -0.00095 0.00509 1.93446 A6 1.57293 -0.00040 0.00081 -0.00030 0.00049 1.57342 A7 2.07751 0.00232 -0.00803 0.00563 -0.00242 2.07509 A8 1.91389 -0.00048 0.00551 -0.00120 0.00430 1.91819 A9 1.94119 -0.00033 0.00096 -0.00184 -0.00088 1.94031 A10 1.92549 -0.00043 0.00592 -0.00094 0.00497 1.93046 A11 1.95310 -0.00035 0.00204 -0.00166 0.00040 1.95349 A12 1.59181 -0.00181 -0.00493 -0.00204 -0.00698 1.58484 A13 1.54983 0.00191 0.00537 0.00216 0.00754 1.55737 A14 1.56852 0.00029 -0.00131 0.00015 -0.00119 1.56733 D1 -1.92840 0.00086 -0.00143 0.00236 0.00095 -1.92745 D2 1.96839 -0.00102 0.01119 -0.00019 0.01102 1.97942 D3 0.00947 0.00002 0.00397 0.00118 0.00520 0.01467 D4 1.95662 -0.00094 -0.00064 -0.00329 -0.00392 1.95270 D5 -1.98670 0.00081 -0.00725 0.00047 -0.00678 -1.99348 D6 -0.00985 0.00000 -0.00408 -0.00121 -0.00527 -0.01512 D7 1.96373 -0.00116 -0.00403 -0.00422 -0.00827 1.95546 D8 -1.99838 0.00121 -0.00537 0.00161 -0.00373 -2.00211 D9 -0.00985 0.00000 -0.00408 -0.00121 -0.00528 -0.01513 D10 -1.93920 0.00136 -0.00006 0.00369 0.00362 -1.93559 D11 1.97334 -0.00134 0.00868 -0.00107 0.00760 1.98093 D12 0.00965 0.00000 0.00400 0.00119 0.00517 0.01483 Item Value Threshold Converged? Maximum Force 0.005700 0.000450 NO RMS Force 0.001546 0.000300 NO Maximum Displacement 0.031733 0.001800 NO RMS Displacement 0.010326 0.001200 NO Predicted change in Energy=-9.570604D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.274558 -0.022285 -0.022713 2 13 0 2.965526 -0.022218 0.030902 3 17 0 -1.294707 -1.853358 0.012530 4 17 0 3.994379 -1.850058 0.005382 5 35 0 4.163360 1.915816 0.005653 6 35 0 -1.464572 1.919284 0.000028 7 17 0 1.340574 -0.003483 -1.637946 8 17 0 1.369159 -0.006645 1.629734 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.240527 0.000000 3 Cl 2.096372 4.637133 0.000000 4 Cl 4.643852 2.097662 5.289092 0.000000 5 Br 4.842742 2.278469 6.633040 3.769663 0.000000 6 Br 2.277354 4.836957 3.776485 6.633861 5.627935 7 Cl 2.284290 2.329351 3.618123 3.626713 3.788568 8 Cl 2.330800 2.259401 3.622414 3.595618 3.760460 6 7 8 6 Br 0.000000 7 Cl 3.774763 0.000000 8 Cl 3.794098 3.267807 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 1.624392 0.453070 -0.021880 2 13 0 -1.615828 0.451437 0.022666 3 17 0 2.643507 2.284731 0.012785 4 17 0 -2.645536 2.278696 -0.009160 5 35 0 -2.812599 -1.487258 -0.002304 6 35 0 2.815327 -1.487840 0.007831 7 17 0 0.013800 0.430412 -1.641590 8 17 0 -0.023936 0.439680 1.625986 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5474243 0.2444614 0.1931097 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 823.5797428922 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4220. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.49D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000278 -0.000119 0.000111 Ang= 0.04 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41573910 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4220. 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 -0.001276821 -0.000114814 0.001500086 2 13 0.004215456 -0.000223052 -0.004452087 3 17 0.001566623 0.000185448 -0.000053773 4 17 -0.001636763 0.000109238 -0.000055545 5 35 -0.001432161 0.000125915 -0.000027432 6 35 0.001434834 -0.000038566 0.000088181 7 17 0.001668735 -0.000137135 0.002967887 8 17 -0.004539903 0.000092966 0.000032683 ------------------------------------------------------------------- Cartesian Forces: Max 0.004539903 RMS 0.001860647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003397076 RMS 0.001332740 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 9 10 11 12 13 14 15 16 17 18 19 20 21 DE= -1.46D-04 DEPred=-9.57D-05 R= 1.53D+00 TightC=F SS= 1.41D+00 RLast= 4.11D-02 DXNew= 3.8800D+00 1.2344D-01 Trust test= 1.53D+00 RLast= 4.11D-02 DXMaxT set to 2.31D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 0 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04569 0.08479 0.09156 0.12366 0.14659 Eigenvalues --- 0.17044 0.17857 0.18121 0.18231 0.19913 Eigenvalues --- 0.19941 0.20063 0.21080 0.21296 0.23918 Eigenvalues --- 0.35640 15.41401 16.79011 RFO step: Lambda=-1.46681421D-04 EMin= 4.56935498D-02 Quartic linear search produced a step of 1.10777. Iteration 1 RMS(Cart)= 0.01052038 RMS(Int)= 0.00006054 Iteration 2 RMS(Cart)= 0.00005751 RMS(Int)= 0.00003337 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003337 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96157 -0.00093 0.00201 -0.00220 -0.00019 3.96138 R2 4.30358 -0.00078 -0.00107 -0.00337 -0.00443 4.29914 R3 4.31668 -0.00030 -0.00730 -0.00356 -0.01085 4.30583 R4 4.40457 -0.00272 -0.00513 -0.00350 -0.00864 4.39593 R5 3.96401 -0.00090 0.00035 -0.00242 -0.00207 3.96194 R6 4.30568 -0.00065 -0.00284 -0.00405 -0.00689 4.29880 R7 4.40184 -0.00287 -0.00877 -0.00408 -0.01283 4.38901 R8 4.26965 0.00340 0.03237 0.00280 0.03516 4.30481 A1 2.08313 0.00245 -0.00840 0.00859 0.00017 2.08330 A2 1.94244 -0.00078 0.00063 -0.00331 -0.00270 1.93975 A3 1.91465 -0.00067 0.00404 -0.00221 0.00187 1.91652 A4 1.94928 -0.00058 0.00047 -0.00246 -0.00198 1.94730 A5 1.93446 -0.00091 0.00564 -0.00302 0.00257 1.93704 A6 1.57342 -0.00033 0.00055 -0.00026 0.00025 1.57367 A7 2.07509 0.00261 -0.00268 0.01032 0.00761 2.08270 A8 1.91819 -0.00071 0.00476 -0.00308 0.00162 1.91981 A9 1.94031 -0.00054 -0.00098 -0.00307 -0.00406 1.93624 A10 1.93046 -0.00068 0.00551 -0.00285 0.00264 1.93310 A11 1.95349 -0.00057 0.00044 -0.00314 -0.00268 1.95081 A12 1.58484 -0.00114 -0.00773 -0.00158 -0.00932 1.57552 A13 1.55737 0.00116 0.00836 0.00168 0.01007 1.56745 A14 1.56733 0.00031 -0.00132 0.00013 -0.00126 1.56607 D1 -1.92745 0.00100 0.00105 0.00395 0.00506 -1.92239 D2 1.97942 -0.00122 0.01221 -0.00289 0.00935 1.98877 D3 0.01467 0.00001 0.00576 0.00093 0.00678 0.02144 D4 1.95270 -0.00106 -0.00434 -0.00493 -0.00925 1.94344 D5 -1.99348 0.00093 -0.00751 0.00234 -0.00514 -1.99861 D6 -0.01512 0.00001 -0.00584 -0.00094 -0.00674 -0.02186 D7 1.95546 -0.00114 -0.00916 -0.00540 -0.01458 1.94088 D8 -2.00211 0.00123 -0.00413 0.00364 -0.00045 -2.00255 D9 -0.01513 0.00001 -0.00585 -0.00094 -0.00677 -0.02190 D10 -1.93559 0.00135 0.00401 0.00545 0.00942 -1.92617 D11 1.98093 -0.00135 0.00842 -0.00347 0.00495 1.98588 D12 0.01483 0.00000 0.00573 0.00092 0.00662 0.02145 Item Value Threshold Converged? Maximum Force 0.003397 0.000450 NO RMS Force 0.001333 0.000300 NO Maximum Displacement 0.022100 0.001800 NO RMS Displacement 0.010511 0.001200 NO Predicted change in Energy=-1.247001D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.274564 -0.020775 -0.018232 2 13 0 2.973329 -0.020715 0.024302 3 17 0 -1.284949 -1.857288 0.008258 4 17 0 3.984579 -1.857151 0.002523 5 35 0 4.172716 1.912117 0.002876 6 35 0 -1.473685 1.912508 -0.004498 7 17 0 1.339541 0.005959 -1.626252 8 17 0 1.362193 0.002398 1.634591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.248171 0.000000 3 Cl 2.096273 4.637476 0.000000 4 Cl 4.638212 2.096568 5.269531 0.000000 5 Br 4.849207 2.274825 6.632838 3.773960 0.000000 6 Br 2.275008 4.849136 3.774539 6.633478 5.646406 7 Cl 2.278547 2.322564 3.609884 3.622197 3.783434 8 Cl 2.326227 2.278009 3.620876 3.605340 3.769424 6 7 8 6 Br 0.000000 7 Cl 3.765535 0.000000 8 Cl 3.791746 3.260923 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 1.624383 0.449738 -0.017387 2 13 0 -1.623609 0.449304 0.016745 3 17 0 2.634431 2.286471 0.006649 4 17 0 -2.635065 2.285519 -0.012718 5 35 0 -2.822657 -1.483762 -0.002450 6 35 0 2.823744 -1.483317 0.004784 7 17 0 0.014447 0.418323 -1.629497 8 17 0 -0.016641 0.430878 1.631253 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5486517 0.2439327 0.1928141 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 823.8119393857 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4221. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.53D-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 0.000213 -0.000190 0.000126 Ang= 0.04 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41592339 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4221. 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 -0.001397856 -0.000575805 0.002435319 2 13 0.001729710 -0.000688705 -0.002151969 3 17 0.001392952 0.000042898 -0.000031217 4 17 -0.001401502 0.000067046 -0.000045026 5 35 -0.000939901 0.000660850 -0.000021187 6 35 0.001000646 0.000572520 0.000115968 7 17 0.002247066 -0.000139558 0.001040040 8 17 -0.002631115 0.000060754 -0.001341928 ------------------------------------------------------------------- Cartesian Forces: Max 0.002631115 RMS 0.001254462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002624159 RMS 0.001051761 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 9 10 11 12 13 14 15 16 17 18 19 20 21 22 DE= -1.84D-04 DEPred=-1.25D-04 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 5.20D-02 DXNew= 3.8800D+00 1.5587D-01 Trust test= 1.48D+00 RLast= 5.20D-02 DXMaxT set to 2.31D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 0 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04317 0.07838 0.09130 0.12521 0.13851 Eigenvalues --- 0.17048 0.17992 0.18246 0.18331 0.19793 Eigenvalues --- 0.19886 0.20070 0.20837 0.21245 0.22602 Eigenvalues --- 0.25598 15.43066 16.79658 RFO step: Lambda=-1.17579256D-04 EMin= 4.31704367D-02 Quartic linear search produced a step of 0.84194. Iteration 1 RMS(Cart)= 0.01172981 RMS(Int)= 0.00007830 Iteration 2 RMS(Cart)= 0.00006653 RMS(Int)= 0.00003459 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003459 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96138 -0.00071 -0.00016 -0.00200 -0.00215 3.95923 R2 4.29914 -0.00004 -0.00373 -0.00077 -0.00450 4.29464 R3 4.30583 0.00097 -0.00914 -0.00117 -0.01030 4.29553 R4 4.39593 -0.00262 -0.00728 -0.00174 -0.00903 4.38690 R5 3.96194 -0.00073 -0.00174 -0.00183 -0.00357 3.95837 R6 4.29880 0.00007 -0.00580 0.00026 -0.00554 4.29326 R7 4.38901 -0.00219 -0.01080 -0.00132 -0.01210 4.37691 R8 4.30481 0.00102 0.02961 -0.00550 0.02410 4.32891 A1 2.08330 0.00232 0.00015 0.01167 0.01181 2.09511 A2 1.93975 -0.00075 -0.00227 -0.00370 -0.00599 1.93376 A3 1.91652 -0.00068 0.00158 -0.00348 -0.00187 1.91466 A4 1.94730 -0.00056 -0.00167 -0.00275 -0.00441 1.94289 A5 1.93704 -0.00094 0.00217 -0.00503 -0.00291 1.93413 A6 1.57367 -0.00016 0.00021 -0.00040 -0.00022 1.57346 A7 2.08270 0.00231 0.00640 0.01157 0.01796 2.10066 A8 1.91981 -0.00076 0.00137 -0.00447 -0.00319 1.91662 A9 1.93624 -0.00061 -0.00342 -0.00294 -0.00641 1.92984 A10 1.93310 -0.00076 0.00223 -0.00455 -0.00237 1.93073 A11 1.95081 -0.00068 -0.00226 -0.00356 -0.00583 1.94498 A12 1.57552 -0.00027 -0.00784 0.00050 -0.00737 1.56815 A13 1.56745 0.00017 0.00848 -0.00058 0.00795 1.57540 A14 1.56607 0.00026 -0.00106 0.00050 -0.00061 1.56547 D1 -1.92239 0.00091 0.00426 0.00384 0.00813 -1.91426 D2 1.98877 -0.00118 0.00787 -0.00678 0.00113 1.98990 D3 0.02144 0.00000 0.00571 -0.00067 0.00511 0.02656 D4 1.94344 -0.00095 -0.00779 -0.00400 -0.01178 1.93166 D5 -1.99861 0.00085 -0.00432 0.00466 0.00036 -1.99825 D6 -0.02186 0.00002 -0.00568 0.00066 -0.00499 -0.02685 D7 1.94088 -0.00086 -0.01227 -0.00300 -0.01525 1.92562 D8 -2.00255 0.00100 -0.00038 0.00508 0.00471 -1.99784 D9 -0.02190 0.00002 -0.00570 0.00066 -0.00502 -0.02691 D10 -1.92617 0.00103 0.00793 0.00444 0.01231 -1.91386 D11 1.98588 -0.00106 0.00417 -0.00600 -0.00179 1.98409 D12 0.02145 0.00000 0.00557 -0.00065 0.00490 0.02635 Item Value Threshold Converged? Maximum Force 0.002624 0.000450 NO RMS Force 0.001052 0.000300 NO Maximum Displacement 0.036522 0.001800 NO RMS Displacement 0.011727 0.001200 NO Predicted change in Energy=-1.042339D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.273853 -0.020187 -0.015277 2 13 0 2.978654 -0.020216 0.019823 3 17 0 -1.266073 -1.865371 0.004266 4 17 0 3.965253 -1.867900 0.000520 5 35 0 4.166772 1.916143 0.000032 6 35 0 -1.467592 1.913656 -0.006593 7 17 0 1.339486 0.011687 -1.616242 8 17 0 1.356514 0.009242 1.637040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.252696 0.000000 3 Cl 2.095133 4.628449 0.000000 4 Cl 4.624317 2.094680 5.231327 0.000000 5 Br 4.844456 2.271894 6.619340 3.789405 0.000000 6 Br 2.272628 4.848676 3.784411 6.619367 5.634368 7 Cl 2.273096 2.316161 3.596989 3.611291 3.772644 8 Cl 2.321447 2.290763 3.613598 3.606574 3.770094 6 7 8 6 Br 0.000000 7 Cl 3.753417 0.000000 8 Cl 3.782050 3.253328 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 1.623697 0.449081 -0.014649 2 13 0 -1.628879 0.449956 0.013243 3 17 0 2.616303 2.294090 0.001519 4 17 0 -2.615000 2.297797 -0.013827 5 35 0 -2.817403 -1.486184 -0.003332 6 35 0 2.816962 -1.484998 0.002521 7 17 0 0.013902 0.412738 -1.619082 8 17 0 -0.010333 0.425014 1.634133 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5469017 0.2454533 0.1934166 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 824.8698067249 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4219. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.53D-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 -0.000024 -0.000192 0.000135 Ang= -0.03 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41606688 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4219. 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 -0.001032770 -0.000768870 0.003161896 2 13 -0.000446787 -0.000793454 -0.000559669 3 17 0.000768371 -0.000158142 -0.000010565 4 17 -0.000714596 -0.000049369 -0.000018093 5 35 -0.000246243 0.000887991 -0.000001562 6 35 0.000303031 0.000951942 0.000106860 7 17 0.002646413 -0.000091979 -0.000932303 8 17 -0.001277419 0.000021881 -0.001746563 ------------------------------------------------------------------- Cartesian Forces: Max 0.003161896 RMS 0.001086838 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002257904 RMS 0.000802785 Search for a local minimum. Step number 23 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -1.43D-04 DEPred=-1.04D-04 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 4.94D-02 DXNew= 3.8800D+00 1.4811D-01 Trust test= 1.38D+00 RLast= 4.94D-02 DXMaxT set to 2.31D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04415 0.06765 0.09135 0.10639 0.13704 Eigenvalues --- 0.17032 0.17619 0.18023 0.18297 0.19221 Eigenvalues --- 0.19830 0.19958 0.20305 0.21249 0.21443 Eigenvalues --- 0.26031 15.44662 16.79340 RFO step: Lambda=-5.50223056D-05 EMin= 4.41529206D-02 Quartic linear search produced a step of 0.53515. Iteration 1 RMS(Cart)= 0.01098603 RMS(Int)= 0.00004482 Iteration 2 RMS(Cart)= 0.00004057 RMS(Int)= 0.00001613 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95923 -0.00022 -0.00115 -0.00060 -0.00176 3.95747 R2 4.29464 0.00065 -0.00241 0.00283 0.00042 4.29506 R3 4.29553 0.00226 -0.00551 0.00226 -0.00326 4.29227 R4 4.38690 -0.00221 -0.00483 0.00133 -0.00351 4.38339 R5 3.95837 -0.00029 -0.00191 -0.00020 -0.00211 3.95627 R6 4.29326 0.00063 -0.00296 0.00315 0.00019 4.29344 R7 4.37691 -0.00133 -0.00648 0.00254 -0.00393 4.37298 R8 4.32891 -0.00032 0.01290 -0.01067 0.00223 4.33114 A1 2.09511 0.00150 0.00632 0.00836 0.01468 2.10979 A2 1.93376 -0.00048 -0.00320 -0.00204 -0.00525 1.92851 A3 1.91466 -0.00045 -0.00100 -0.00288 -0.00388 1.91078 A4 1.94289 -0.00037 -0.00236 -0.00157 -0.00394 1.93895 A5 1.93413 -0.00070 -0.00156 -0.00443 -0.00600 1.92813 A6 1.57346 0.00006 -0.00012 -0.00008 -0.00021 1.57324 A7 2.10066 0.00132 0.00961 0.00628 0.01590 2.11655 A8 1.91662 -0.00050 -0.00171 -0.00329 -0.00503 1.91159 A9 1.92984 -0.00045 -0.00343 -0.00110 -0.00455 1.92529 A10 1.93073 -0.00056 -0.00127 -0.00377 -0.00507 1.92566 A11 1.94498 -0.00055 -0.00312 -0.00209 -0.00523 1.93974 A12 1.56815 0.00044 -0.00394 0.00259 -0.00137 1.56678 A13 1.57540 -0.00064 0.00426 -0.00282 0.00145 1.57685 A14 1.56547 0.00015 -0.00033 0.00042 0.00009 1.56556 D1 -1.91426 0.00053 0.00435 0.00143 0.00578 -1.90848 D2 1.98990 -0.00080 0.00060 -0.00713 -0.00651 1.98339 D3 0.02656 -0.00001 0.00274 -0.00203 0.00073 0.02728 D4 1.93166 -0.00055 -0.00630 -0.00068 -0.00697 1.92469 D5 -1.99825 0.00051 0.00019 0.00443 0.00462 -1.99364 D6 -0.02685 0.00002 -0.00267 0.00197 -0.00070 -0.02755 D7 1.92562 -0.00036 -0.00816 0.00134 -0.00680 1.91883 D8 -1.99784 0.00053 0.00252 0.00377 0.00627 -1.99157 D9 -0.02691 0.00002 -0.00268 0.00198 -0.00070 -0.02761 D10 -1.91386 0.00044 0.00659 0.00073 0.00728 -1.90658 D11 1.98409 -0.00051 -0.00096 -0.00526 -0.00619 1.97790 D12 0.02635 0.00000 0.00262 -0.00193 0.00069 0.02704 Item Value Threshold Converged? Maximum Force 0.002258 0.000450 NO RMS Force 0.000803 0.000300 NO Maximum Displacement 0.028734 0.001800 NO RMS Displacement 0.010986 0.001200 NO Predicted change in Energy=-4.707488D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.273130 -0.020917 -0.015354 2 13 0 2.979033 -0.020988 0.019531 3 17 0 -1.251066 -1.872674 0.002793 4 17 0 3.950047 -1.875654 0.000508 5 35 0 4.152121 1.924619 -0.001193 6 35 0 -1.453046 1.921643 -0.005317 7 17 0 1.340179 0.010817 -1.613905 8 17 0 1.355023 0.010207 1.636507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.252350 0.000000 3 Cl 2.094204 4.617658 0.000000 4 Cl 4.612539 2.093565 5.201114 0.000000 5 Br 4.834062 2.271992 6.604080 3.805642 0.000000 6 Br 2.272850 4.839190 3.799698 6.604007 5.605170 7 Cl 2.271374 2.314081 3.588286 3.602293 3.764373 8 Cl 2.319589 2.291941 3.606378 3.600988 3.764411 6 7 8 6 Br 0.000000 7 Cl 3.747121 0.000000 8 Cl 3.772854 3.250446 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 1.622961 0.451558 -0.015055 2 13 0 -1.629263 0.452668 0.013610 3 17 0 2.601410 2.303070 0.000137 4 17 0 -2.599688 2.307562 -0.012103 5 35 0 -2.802886 -1.492644 -0.004287 6 35 0 2.802279 -1.491314 0.002299 7 17 0 0.012702 0.416129 -1.616601 8 17 0 -0.008355 0.425214 1.633764 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5434232 0.2477171 0.1943280 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.8190232462 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4225. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.51D-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 -0.000205 -0.000086 0.000021 Ang= -0.03 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41612797 A.U. after 9 cycles NFock= 9 Conv=0.77D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4225. 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 -0.000625849 -0.000466353 0.003303173 2 13 -0.001160665 -0.000463969 -0.000325946 3 17 0.000199885 -0.000173131 -0.000007110 4 17 -0.000123342 -0.000070799 0.000004910 5 35 0.000098569 0.000568179 0.000015341 6 35 -0.000032397 0.000647993 0.000068773 7 17 0.002666301 -0.000044312 -0.001674722 8 17 -0.001022503 0.000002393 -0.001384420 ------------------------------------------------------------------- Cartesian Forces: Max 0.003303173 RMS 0.001058997 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002717582 RMS 0.000652535 Search for a local minimum. Step number 24 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 DE= -6.11D-05 DEPred=-4.71D-05 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 3.23D-02 DXNew= 3.8800D+00 9.6810D-02 Trust test= 1.30D+00 RLast= 3.23D-02 DXMaxT set to 2.31D+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 1 0 Eigenvalues --- 0.04445 0.05884 0.09129 0.09370 0.14145 Eigenvalues --- 0.16864 0.17220 0.17940 0.18333 0.18852 Eigenvalues --- 0.19809 0.19882 0.20408 0.21143 0.21407 Eigenvalues --- 0.25479 15.45256 16.73425 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 RFO step: Lambda=-1.04976578D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.41393 -0.41393 Iteration 1 RMS(Cart)= 0.00666901 RMS(Int)= 0.00001490 Iteration 2 RMS(Cart)= 0.00001658 RMS(Int)= 0.00000309 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95747 0.00006 -0.00073 0.00041 -0.00032 3.95716 R2 4.29506 0.00057 0.00017 0.00237 0.00255 4.29761 R3 4.29227 0.00272 -0.00135 0.00246 0.00111 4.29339 R4 4.38339 -0.00186 -0.00145 0.00179 0.00034 4.38372 R5 3.95627 0.00001 -0.00087 0.00071 -0.00016 3.95610 R6 4.29344 0.00054 0.00008 0.00286 0.00293 4.29638 R7 4.37298 -0.00090 -0.00163 0.00271 0.00108 4.37406 R8 4.33114 -0.00027 0.00092 -0.00717 -0.00625 4.32490 A1 2.10979 0.00057 0.00608 0.00201 0.00809 2.11788 A2 1.92851 -0.00018 -0.00217 -0.00015 -0.00233 1.92618 A3 1.91078 -0.00016 -0.00161 -0.00102 -0.00263 1.90815 A4 1.93895 -0.00015 -0.00163 -0.00029 -0.00192 1.93703 A5 1.92813 -0.00035 -0.00248 -0.00190 -0.00439 1.92374 A6 1.57324 0.00014 -0.00009 0.00092 0.00083 1.57407 A7 2.11655 0.00036 0.00658 -0.00018 0.00640 2.12296 A8 1.91159 -0.00017 -0.00208 -0.00074 -0.00282 1.90877 A9 1.92529 -0.00019 -0.00188 0.00043 -0.00146 1.92383 A10 1.92566 -0.00026 -0.00210 -0.00128 -0.00338 1.92227 A11 1.93974 -0.00030 -0.00217 -0.00035 -0.00252 1.93723 A12 1.56678 0.00059 -0.00057 0.00290 0.00233 1.56912 A13 1.57685 -0.00082 0.00060 -0.00309 -0.00248 1.57437 A14 1.56556 0.00009 0.00004 -0.00065 -0.00062 1.56494 D1 -1.90848 0.00013 0.00239 -0.00078 0.00161 -1.90687 D2 1.98339 -0.00036 -0.00269 -0.00325 -0.00594 1.97745 D3 0.02728 -0.00001 0.00030 -0.00153 -0.00123 0.02606 D4 1.92469 -0.00015 -0.00289 0.00152 -0.00136 1.92333 D5 -1.99364 0.00018 0.00191 0.00171 0.00362 -1.99002 D6 -0.02755 0.00001 -0.00029 0.00148 0.00119 -0.02636 D7 1.91883 0.00002 -0.00281 0.00295 0.00014 1.91897 D8 -1.99157 0.00014 0.00260 0.00089 0.00349 -1.98809 D9 -0.02761 0.00002 -0.00029 0.00149 0.00120 -0.02641 D10 -1.90658 -0.00002 0.00301 -0.00186 0.00115 -1.90543 D11 1.97790 -0.00007 -0.00256 -0.00169 -0.00425 1.97365 D12 0.02704 0.00001 0.00028 -0.00145 -0.00117 0.02587 Item Value Threshold Converged? Maximum Force 0.002718 0.000450 NO RMS Force 0.000653 0.000300 NO Maximum Displacement 0.020343 0.001800 NO RMS Displacement 0.006676 0.001200 NO Predicted change in Energy=-1.276663D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.272246 -0.021843 -0.016515 2 13 0 2.976694 -0.021909 0.020723 3 17 0 -1.245128 -1.876058 0.002954 4 17 0 3.944353 -1.878225 0.001338 5 35 0 4.141551 1.930433 -0.001172 6 35 0 -1.442281 1.928238 -0.003327 7 17 0 1.340642 0.007873 -1.616365 8 17 0 1.355577 0.008545 1.635934 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.249154 0.000000 3 Cl 2.094037 4.611070 0.000000 4 Cl 4.607188 2.093478 5.189482 0.000000 5 Br 4.826305 2.273545 6.595885 3.813761 0.000000 6 Br 2.274197 4.830217 3.809406 6.595833 5.583833 7 Cl 2.271962 2.314652 3.585748 3.599117 3.761672 8 Cl 2.319767 2.288636 3.603057 3.596327 3.759710 6 7 8 6 Br 0.000000 7 Cl 3.746246 0.000000 8 Cl 3.768343 3.252334 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 1.622102 0.454016 -0.016445 2 13 0 -1.626900 0.454871 0.015020 3 17 0 2.595360 2.308055 0.000814 4 17 0 -2.594110 2.311353 -0.010027 5 35 0 -2.792149 -1.497259 -0.004798 6 35 0 2.791678 -1.496289 0.002964 7 17 0 0.012052 0.421254 -1.619092 8 17 0 -0.008661 0.427493 1.633170 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5409697 0.2491338 0.1949136 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 826.1910309271 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4226. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.49D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000178 -0.000007 -0.000020 Ang= -0.02 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41614329 A.U. after 9 cycles NFock= 9 Conv=0.18D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4226. 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 -0.000524714 -0.000123707 0.003172184 2 13 -0.000878508 -0.000101441 -0.000661231 3 17 -0.000016785 -0.000054842 -0.000013429 4 17 0.000081458 0.000000383 0.000010621 5 35 0.000079266 0.000132457 0.000019312 6 35 -0.000030532 0.000191153 0.000034782 7 17 0.002546501 -0.000032290 -0.001469329 8 17 -0.001256686 -0.000011713 -0.001092909 ------------------------------------------------------------------- Cartesian Forces: Max 0.003172184 RMS 0.000980312 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002611718 RMS 0.000576359 Search for a local minimum. Step number 25 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 DE= -1.53D-05 DEPred=-1.28D-05 R= 1.20D+00 TightC=F SS= 1.41D+00 RLast= 1.81D-02 DXNew= 3.8800D+00 5.4422D-02 Trust test= 1.20D+00 RLast= 1.81D-02 DXMaxT set to 2.31D+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 1 0 Eigenvalues --- 0.04259 0.06154 0.09084 0.09144 0.14321 Eigenvalues --- 0.15391 0.17087 0.18171 0.18304 0.18396 Eigenvalues --- 0.19816 0.19832 0.20202 0.21120 0.21491 Eigenvalues --- 0.25636 15.44944 16.45511 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 RFO step: Lambda=-3.58222586D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.48421 -0.65551 0.17129 Iteration 1 RMS(Cart)= 0.00211242 RMS(Int)= 0.00000250 Iteration 2 RMS(Cart)= 0.00000203 RMS(Int)= 0.00000204 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95716 0.00006 0.00015 0.00004 0.00019 3.95734 R2 4.29761 0.00018 0.00116 0.00020 0.00136 4.29897 R3 4.29339 0.00261 0.00110 -0.00041 0.00069 4.29408 R4 4.38372 -0.00173 0.00077 -0.00062 0.00015 4.38387 R5 3.95610 0.00004 0.00028 -0.00004 0.00024 3.95634 R6 4.29638 0.00015 0.00139 -0.00008 0.00131 4.29769 R7 4.37406 -0.00088 0.00120 -0.00067 0.00052 4.37458 R8 4.32490 0.00016 -0.00341 0.00071 -0.00270 4.32219 A1 2.11788 0.00008 0.00140 0.00015 0.00154 2.11942 A2 1.92618 -0.00002 -0.00023 -0.00017 -0.00040 1.92578 A3 1.90815 0.00003 -0.00061 0.00014 -0.00046 1.90769 A4 1.93703 -0.00001 -0.00026 -0.00017 -0.00043 1.93661 A5 1.92374 -0.00012 -0.00110 -0.00043 -0.00153 1.92220 A6 1.57407 0.00001 0.00044 0.00060 0.00104 1.57512 A7 2.12296 -0.00006 0.00038 -0.00033 0.00005 2.12301 A8 1.90877 0.00002 -0.00051 0.00035 -0.00016 1.90861 A9 1.92383 -0.00003 0.00007 0.00004 0.00012 1.92395 A10 1.92227 -0.00006 -0.00077 0.00010 -0.00066 1.92161 A11 1.93723 -0.00011 -0.00032 -0.00031 -0.00063 1.93660 A12 1.56912 0.00037 0.00136 0.00036 0.00173 1.57084 A13 1.57437 -0.00057 -0.00145 -0.00035 -0.00180 1.57256 A14 1.56494 0.00019 -0.00031 -0.00061 -0.00093 1.56401 D1 -1.90687 -0.00004 -0.00021 -0.00035 -0.00056 -1.90743 D2 1.97745 -0.00013 -0.00176 -0.00023 -0.00199 1.97546 D3 0.02606 -0.00001 -0.00072 0.00002 -0.00069 0.02536 D4 1.92333 0.00001 0.00054 0.00005 0.00059 1.92392 D5 -1.99002 0.00004 0.00096 0.00000 0.00096 -1.98905 D6 -0.02636 0.00002 0.00070 -0.00001 0.00068 -0.02567 D7 1.91897 0.00013 0.00123 0.00022 0.00145 1.92041 D8 -1.98809 0.00001 0.00061 0.00016 0.00078 -1.98731 D9 -0.02641 0.00002 0.00070 -0.00001 0.00069 -0.02573 D10 -1.90543 -0.00015 -0.00069 -0.00051 -0.00120 -1.90663 D11 1.97365 0.00007 -0.00100 0.00023 -0.00077 1.97288 D12 0.02587 0.00000 -0.00068 0.00001 -0.00067 0.02520 Item Value Threshold Converged? Maximum Force 0.002612 0.000450 NO RMS Force 0.000576 0.000300 NO Maximum Displacement 0.006849 0.001800 NO RMS Displacement 0.002114 0.001200 NO Predicted change in Energy=-1.651501D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.271509 -0.022292 -0.017001 2 13 0 2.974955 -0.022332 0.021005 3 17 0 -1.244634 -1.876483 0.003056 4 17 0 3.944369 -1.877880 0.001903 5 35 0 4.138292 1.931723 -0.000974 6 35 0 -1.438657 1.930345 -0.002357 7 17 0 1.340593 0.006335 -1.618182 8 17 0 1.355752 0.007637 1.636121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.246686 0.000000 3 Cl 2.094135 4.609027 0.000000 4 Cl 4.606212 2.093606 5.189003 0.000000 5 Br 4.823357 2.274240 6.593811 3.814536 0.000000 6 Br 2.274916 4.826330 3.811773 6.593903 5.576949 7 Cl 2.272327 2.314928 3.585640 3.599248 3.761595 8 Cl 2.319846 2.287207 3.602613 3.595383 3.758286 6 7 8 6 Br 0.000000 7 Cl 3.746590 0.000000 8 Cl 3.766980 3.254338 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 1.621392 0.454995 -0.017018 2 13 0 -1.625133 0.455550 0.015350 3 17 0 2.594740 2.309088 0.001256 4 17 0 -2.594253 2.311191 -0.008910 5 35 0 -2.788703 -1.498384 -0.004989 6 35 0 2.788240 -1.497770 0.003309 7 17 0 0.012068 0.423590 -1.620939 8 17 0 -0.008741 0.428385 1.633329 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5403226 0.2495160 0.1950976 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 826.2384472374 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4226. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.47D-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= 1.000000 -0.000090 0.000003 -0.000021 Ang= -0.01 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) = -2352.41614577 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4226. 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 -0.000637525 0.000016372 0.003113449 2 13 -0.000581586 0.000025860 -0.000799210 3 17 -0.000024934 0.000010627 -0.000017155 4 17 0.000066691 0.000028953 0.000005186 5 35 0.000014178 -0.000008918 0.000012977 6 35 0.000027140 0.000000791 0.000017696 7 17 0.002501430 -0.000040762 -0.001258762 8 17 -0.001365395 -0.000032923 -0.001074181 ------------------------------------------------------------------- Cartesian Forces: Max 0.003113449 RMS 0.000956302 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002526860 RMS 0.000558798 Search for a local minimum. Step number 26 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 DE= -2.47D-06 DEPred=-1.65D-06 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 6.18D-03 DXNew= 3.8800D+00 1.8547D-02 Trust test= 1.50D+00 RLast= 6.18D-03 DXMaxT set to 2.31D+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 1 0 Eigenvalues --- 0.03999 0.06158 0.09141 0.09323 0.12520 Eigenvalues --- 0.14200 0.17052 0.18042 0.18316 0.18697 Eigenvalues --- 0.19754 0.19827 0.20113 0.21059 0.21542 Eigenvalues --- 0.27508 13.40763 15.45952 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 RFO step: Lambda=-3.18609685D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.02165 -1.30001 0.37416 -0.09580 Iteration 1 RMS(Cart)= 0.00157301 RMS(Int)= 0.00000143 Iteration 2 RMS(Cart)= 0.00000111 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95734 0.00000 0.00011 -0.00006 0.00005 3.95739 R2 4.29897 -0.00001 0.00072 -0.00016 0.00056 4.29953 R3 4.29408 0.00253 0.00008 0.00023 0.00031 4.29439 R4 4.38387 -0.00171 -0.00028 -0.00011 -0.00039 4.38349 R5 3.95634 0.00001 0.00009 -0.00002 0.00007 3.95641 R6 4.29769 0.00000 0.00054 0.00025 0.00079 4.29848 R7 4.37458 -0.00092 -0.00014 -0.00005 -0.00019 4.37439 R8 4.32219 0.00033 -0.00081 0.00010 -0.00071 4.32148 A1 2.11942 0.00000 0.00073 0.00019 0.00093 2.12035 A2 1.92578 0.00002 -0.00026 -0.00011 -0.00037 1.92541 A3 1.90769 0.00007 -0.00011 0.00025 0.00013 1.90782 A4 1.93661 0.00003 -0.00028 0.00001 -0.00027 1.93634 A5 1.92220 -0.00002 -0.00092 -0.00031 -0.00123 1.92098 A6 1.57512 -0.00013 0.00081 -0.00012 0.00069 1.57581 A7 2.12301 -0.00008 -0.00021 -0.00021 -0.00042 2.12259 A8 1.90861 0.00003 0.00014 0.00025 0.00039 1.90900 A9 1.92395 0.00000 0.00009 0.00016 0.00025 1.92419 A10 1.92161 -0.00002 -0.00022 0.00010 -0.00013 1.92148 A11 1.93660 -0.00005 -0.00045 -0.00014 -0.00059 1.93601 A12 1.57084 0.00019 0.00098 -0.00010 0.00088 1.57172 A13 1.57256 -0.00037 -0.00101 0.00010 -0.00091 1.57165 A14 1.56401 0.00032 -0.00077 0.00014 -0.00063 1.56338 D1 -1.90743 -0.00005 -0.00046 -0.00048 -0.00094 -1.90837 D2 1.97546 -0.00009 -0.00100 -0.00065 -0.00165 1.97380 D3 0.02536 -0.00002 -0.00030 -0.00027 -0.00057 0.02479 D4 1.92392 0.00001 0.00031 0.00015 0.00046 1.92438 D5 -1.98905 0.00005 0.00042 0.00036 0.00078 -1.98827 D6 -0.02567 0.00003 0.00030 0.00028 0.00058 -0.02510 D7 1.92041 0.00011 0.00079 0.00044 0.00123 1.92164 D8 -1.98731 0.00001 0.00043 0.00045 0.00088 -1.98642 D9 -0.02573 0.00003 0.00030 0.00028 0.00058 -0.02515 D10 -1.90663 -0.00011 -0.00084 -0.00052 -0.00136 -1.90799 D11 1.97288 0.00005 -0.00020 -0.00023 -0.00043 1.97246 D12 0.02520 -0.00001 -0.00029 -0.00027 -0.00056 0.02464 Item Value Threshold Converged? Maximum Force 0.002527 0.000450 NO RMS Force 0.000559 0.000300 NO Maximum Displacement 0.005329 0.001800 NO RMS Displacement 0.001574 0.001200 NO Predicted change in Energy=-8.267145D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.271161 -0.022685 -0.017155 2 13 0 2.973863 -0.022710 0.020804 3 17 0 -1.245054 -1.876502 0.002750 4 17 0 3.945373 -1.877209 0.002455 5 35 0 4.136066 1.932509 -0.000908 6 35 0 -1.435837 1.931764 -0.001487 7 17 0 1.340391 0.004870 -1.619142 8 17 0 1.355520 0.007016 1.636253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245246 0.000000 3 Cl 2.094159 4.608268 0.000000 4 Cl 4.606387 2.093642 5.190427 0.000000 5 Br 4.821483 2.274658 6.592802 3.814490 0.000000 6 Br 2.275211 4.823476 3.813045 6.592853 5.571903 7 Cl 2.272492 2.314825 3.585334 3.599685 3.761685 8 Cl 2.319641 2.286830 3.602632 3.595405 3.757560 6 7 8 6 Br 0.000000 7 Cl 3.746621 0.000000 8 Cl 3.765438 3.255431 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 1.621113 0.455702 -0.017250 2 13 0 -1.623970 0.456134 0.015252 3 17 0 2.595174 2.309445 0.001324 4 17 0 -2.595245 2.310706 -0.007700 5 35 0 -2.786349 -1.498993 -0.005284 6 35 0 2.785547 -1.498843 0.003506 7 17 0 0.012254 0.425754 -1.621899 8 17 0 -0.008349 0.428823 1.633465 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5399709 0.2497582 0.1952184 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 826.2523540773 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4227. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.46D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000108 -0.000006 0.000004 Ang= -0.01 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) = -2352.41614764 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4227. 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 -0.000708438 0.000092917 0.003093737 2 13 -0.000417375 0.000123800 -0.000817064 3 17 -0.000031646 0.000036807 -0.000015468 4 17 0.000043106 0.000029864 -0.000001982 5 35 -0.000031805 -0.000086838 0.000003523 6 35 0.000034895 -0.000080368 0.000000820 7 17 0.002489049 -0.000050279 -0.001172151 8 17 -0.001377785 -0.000065902 -0.001091416 ------------------------------------------------------------------- Cartesian Forces: Max 0.003093737 RMS 0.000949256 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002504500 RMS 0.000554458 Search for a local minimum. Step number 27 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 DE= -1.88D-06 DEPred=-8.27D-07 R= 2.27D+00 TightC=F SS= 1.41D+00 RLast= 4.20D-03 DXNew= 3.8800D+00 1.2604D-02 Trust test= 2.27D+00 RLast= 4.20D-03 DXMaxT set to 2.31D+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 1 0 Eigenvalues --- 0.02905 0.06084 0.06965 0.09186 0.10906 Eigenvalues --- 0.14385 0.17083 0.17997 0.18319 0.19189 Eigenvalues --- 0.19810 0.19841 0.20922 0.21139 0.21929 Eigenvalues --- 0.31895 7.77272 15.45560 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-4.57927428D-06. DidBck=F Rises=F RFO-DIIS coefs: 5.09583 -5.72049 1.82135 -0.27019 0.07350 Iteration 1 RMS(Cart)= 0.00480215 RMS(Int)= 0.00000934 Iteration 2 RMS(Cart)= 0.00001008 RMS(Int)= 0.00000104 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95739 -0.00002 -0.00004 0.00006 0.00002 3.95740 R2 4.29953 -0.00009 0.00055 0.00067 0.00122 4.30075 R3 4.29439 0.00250 0.00061 0.00051 0.00112 4.29551 R4 4.38349 -0.00168 -0.00151 -0.00022 -0.00172 4.38176 R5 3.95641 -0.00001 0.00001 0.00003 0.00004 3.95645 R6 4.29848 -0.00009 0.00166 -0.00080 0.00086 4.29934 R7 4.37439 -0.00093 -0.00114 -0.00008 -0.00122 4.37317 R8 4.32148 0.00037 0.00008 0.00014 0.00022 4.32170 A1 2.12035 -0.00006 0.00180 0.00016 0.00197 2.12232 A2 1.92541 0.00004 -0.00095 -0.00025 -0.00121 1.92420 A3 1.90782 0.00009 0.00107 0.00028 0.00135 1.90918 A4 1.93634 0.00006 -0.00050 0.00004 -0.00046 1.93587 A5 1.92098 0.00006 -0.00296 -0.00016 -0.00312 1.91786 A6 1.57581 -0.00022 0.00133 -0.00015 0.00118 1.57699 A7 2.12259 -0.00007 -0.00171 -0.00011 -0.00182 2.12077 A8 1.90900 0.00001 0.00166 0.00009 0.00176 1.91075 A9 1.92419 0.00001 0.00086 0.00013 0.00099 1.92518 A10 1.92148 0.00000 0.00027 0.00006 0.00033 1.92181 A11 1.93601 0.00000 -0.00149 -0.00007 -0.00156 1.93445 A12 1.57172 0.00009 0.00136 -0.00010 0.00126 1.57298 A13 1.57165 -0.00026 -0.00141 0.00009 -0.00133 1.57032 A14 1.56338 0.00039 -0.00120 0.00020 -0.00100 1.56238 D1 -1.90837 -0.00004 -0.00305 -0.00093 -0.00398 -1.91235 D2 1.97380 -0.00005 -0.00424 -0.00096 -0.00520 1.96861 D3 0.02479 -0.00003 -0.00151 -0.00073 -0.00224 0.02255 D4 1.92438 0.00001 0.00117 0.00045 0.00162 1.92600 D5 -1.98827 0.00005 0.00201 0.00078 0.00279 -1.98548 D6 -0.02510 0.00004 0.00154 0.00074 0.00227 -0.02282 D7 1.92164 0.00009 0.00321 0.00085 0.00406 1.92571 D8 -1.98642 0.00001 0.00256 0.00084 0.00341 -1.98302 D9 -0.02515 0.00004 0.00154 0.00074 0.00228 -0.02287 D10 -1.90799 -0.00007 -0.00395 -0.00080 -0.00475 -1.91274 D11 1.97246 0.00002 -0.00088 -0.00070 -0.00158 1.97087 D12 0.02464 -0.00002 -0.00150 -0.00072 -0.00222 0.02242 Item Value Threshold Converged? Maximum Force 0.002505 0.000450 NO RMS Force 0.000554 0.000300 NO Maximum Displacement 0.014402 0.001800 NO RMS Displacement 0.004805 0.001200 NO Predicted change in Energy=-1.306476D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.270985 -0.023815 -0.017058 2 13 0 2.971854 -0.023756 0.019718 3 17 0 -1.248590 -1.875705 0.001169 4 17 0 3.950834 -1.874374 0.004088 5 35 0 4.130039 1.934384 -0.000949 6 35 0 -1.428216 1.935782 0.001057 7 17 0 1.339764 -0.000282 -1.620757 8 17 0 1.354461 0.004820 1.636303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.243048 0.000000 3 Cl 2.094168 4.608928 0.000000 4 Cl 4.609639 2.093665 5.199425 0.000000 5 Br 4.817035 2.275111 6.591392 3.812975 0.000000 6 Br 2.275858 4.816716 3.815718 6.591773 5.558256 7 Cl 2.273086 2.314180 3.584332 3.601392 3.761960 8 Cl 2.318728 2.286946 3.603598 3.596755 3.756015 6 7 8 6 Br 0.000000 7 Cl 3.747044 0.000000 8 Cl 3.761108 3.257097 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 1.621076 0.457826 -0.017366 2 13 0 -1.621815 0.457587 0.014580 3 17 0 2.598537 2.309791 0.000973 4 17 0 -2.600886 2.308131 -0.003852 5 35 0 -2.779845 -1.500642 -0.006392 6 35 0 2.778401 -1.501684 0.003896 7 17 0 0.012719 0.433027 -1.623445 8 17 0 -0.006830 0.430287 1.633592 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5392570 0.2502978 0.1954828 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 826.2019836473 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4228. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.46D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000363 -0.000030 -0.000024 Ang= -0.04 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) = -2352.41615387 A.U. after 7 cycles NFock= 7 Conv=0.91D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4228. 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 -0.000836105 0.000286468 0.003038866 2 13 -0.000174513 0.000274867 -0.000754050 3 17 -0.000043594 0.000080248 0.000002624 4 17 -0.000041461 0.000003166 -0.000020500 5 35 -0.000086993 -0.000143569 -0.000026181 6 35 0.000040938 -0.000254599 -0.000048307 7 17 0.002458780 -0.000071242 -0.001047658 8 17 -0.001317053 -0.000175339 -0.001144793 ------------------------------------------------------------------- Cartesian Forces: Max 0.003038866 RMS 0.000935922 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002460015 RMS 0.000549918 Search for a local minimum. Step number 28 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 DE= -6.23D-06 DEPred=-1.31D-06 R= 4.77D+00 TightC=F SS= 1.41D+00 RLast= 1.29D-02 DXNew= 3.8800D+00 3.8822D-02 Trust test= 4.77D+00 RLast= 1.29D-02 DXMaxT set to 2.31D+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 1 0 Eigenvalues --- 0.01747 0.05488 0.06078 0.09190 0.10292 Eigenvalues --- 0.14678 0.17093 0.18171 0.18318 0.19295 Eigenvalues --- 0.19786 0.19853 0.21141 0.21222 0.22569 Eigenvalues --- 0.38613 5.57402 15.45564 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-5.55049375D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.46079 -0.57360 -2.12029 1.29521 -0.06210 Iteration 1 RMS(Cart)= 0.00774665 RMS(Int)= 0.00002320 Iteration 2 RMS(Cart)= 0.00002452 RMS(Int)= 0.00000302 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000302 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95740 -0.00005 -0.00018 0.00005 -0.00014 3.95727 R2 4.30075 -0.00024 0.00077 -0.00035 0.00042 4.30117 R3 4.29551 0.00246 0.00113 0.00067 0.00180 4.29731 R4 4.38176 -0.00160 -0.00303 -0.00053 -0.00356 4.37820 R5 3.95645 -0.00002 -0.00018 0.00010 -0.00008 3.95637 R6 4.29934 -0.00017 0.00052 0.00056 0.00107 4.30041 R7 4.37317 -0.00092 -0.00253 -0.00030 -0.00283 4.37034 R8 4.32170 0.00037 0.00263 -0.00007 0.00256 4.32426 A1 2.12232 -0.00017 0.00229 -0.00018 0.00211 2.12443 A2 1.92420 0.00007 -0.00175 -0.00026 -0.00201 1.92219 A3 1.90918 0.00007 0.00250 0.00027 0.00278 1.91195 A4 1.93587 0.00011 -0.00051 0.00011 -0.00041 1.93547 A5 1.91786 0.00025 -0.00402 0.00023 -0.00379 1.91407 A6 1.57699 -0.00037 0.00110 -0.00014 0.00095 1.57794 A7 2.12077 0.00003 -0.00269 -0.00004 -0.00274 2.11803 A8 1.91075 -0.00008 0.00293 -0.00014 0.00279 1.91354 A9 1.92518 -0.00004 0.00142 0.00000 0.00142 1.92660 A10 1.92181 0.00001 0.00098 0.00009 0.00108 1.92289 A11 1.93445 0.00010 -0.00217 0.00013 -0.00205 1.93240 A12 1.57298 -0.00004 0.00063 -0.00003 0.00060 1.57358 A13 1.57032 -0.00011 -0.00068 0.00001 -0.00068 1.56964 A14 1.56238 0.00052 -0.00091 0.00023 -0.00068 1.56170 D1 -1.91235 -0.00002 -0.00587 -0.00151 -0.00738 -1.91973 D2 1.96861 0.00007 -0.00698 -0.00111 -0.00809 1.96052 D3 0.02255 -0.00007 -0.00300 -0.00132 -0.00432 0.01824 D4 1.92600 0.00003 0.00197 0.00104 0.00301 1.92901 D5 -1.98548 0.00007 0.00381 0.00124 0.00504 -1.98043 D6 -0.02282 0.00008 0.00306 0.00133 0.00439 -0.01843 D7 1.92571 0.00002 0.00525 0.00130 0.00655 1.93226 D8 -1.98302 -0.00001 0.00501 0.00120 0.00621 -1.97681 D9 -0.02287 0.00009 0.00307 0.00134 0.00440 -0.01847 D10 -1.91274 0.00005 -0.00659 -0.00114 -0.00774 -1.92047 D11 1.97087 -0.00006 -0.00200 -0.00119 -0.00320 1.96767 D12 0.02242 -0.00006 -0.00299 -0.00130 -0.00429 0.01812 Item Value Threshold Converged? Maximum Force 0.002460 0.000450 NO RMS Force 0.000550 0.000300 NO Maximum Displacement 0.021370 0.001800 NO RMS Displacement 0.007749 0.001200 NO Predicted change in Energy=-3.726661D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.271366 -0.025355 -0.016213 2 13 0 2.970000 -0.025228 0.017700 3 17 0 -1.256170 -1.873378 -0.001750 4 17 0 3.960862 -1.869494 0.006285 5 35 0 4.121307 1.937638 -0.001297 6 35 0 -1.416907 1.941328 0.004509 7 17 0 1.338951 -0.009075 -1.621788 8 17 0 1.352483 0.000616 1.636123 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.241543 0.000000 3 Cl 2.094096 4.612651 0.000000 4 Cl 4.616612 2.093623 5.217040 0.000000 5 Br 4.811355 2.275678 6.590987 3.810518 0.000000 6 Br 2.276079 4.807543 3.818096 6.591113 5.538219 7 Cl 2.274040 2.312683 3.582569 3.603637 3.762604 8 Cl 2.316845 2.288301 3.605489 3.599628 3.754941 6 7 8 6 Br 0.000000 7 Cl 3.747488 0.000000 8 Cl 3.754737 3.257953 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 1.621758 0.460531 -0.016800 2 13 0 -1.619646 0.459976 0.013281 3 17 0 2.606310 2.308670 -0.000151 4 17 0 -2.610728 2.304123 0.001715 5 35 0 -2.770681 -1.503024 -0.008163 6 35 0 2.767524 -1.506018 0.004187 7 17 0 0.013342 0.444937 -1.624287 8 17 0 -0.004040 0.433440 1.633600 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5384271 0.2509940 0.1958122 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 826.0782831687 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4229. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.46D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000547 -0.000061 0.000044 Ang= -0.06 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) = -2352.41616276 A.U. after 9 cycles NFock= 9 Conv=0.18D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4229. 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 -0.000911937 0.000430156 0.002941027 2 13 0.000027747 0.000480205 -0.000553714 3 17 -0.000062843 0.000097042 0.000042335 4 17 -0.000157668 -0.000051097 -0.000039348 5 35 -0.000170339 -0.000213231 -0.000063948 6 35 -0.000031706 -0.000332208 -0.000114243 7 17 0.002416568 -0.000082503 -0.001015695 8 17 -0.001109822 -0.000328365 -0.001196413 ------------------------------------------------------------------- Cartesian Forces: Max 0.002941027 RMS 0.000915164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002433592 RMS 0.000549962 Search for a local minimum. Step number 29 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 DE= -8.88D-06 DEPred=-3.73D-06 R= 2.38D+00 TightC=F SS= 1.41D+00 RLast= 2.17D-02 DXNew= 3.8800D+00 6.4970D-02 Trust test= 2.38D+00 RLast= 2.17D-02 DXMaxT set to 2.31D+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 1 0 Eigenvalues --- 0.01121 0.05543 0.06030 0.09280 0.10454 Eigenvalues --- 0.14427 0.17092 0.17845 0.18315 0.19020 Eigenvalues --- 0.19795 0.19877 0.20830 0.21238 0.22852 Eigenvalues --- 0.40439 4.60883 15.45799 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-6.12008576D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.23259 -1.56396 0.06524 0.00000 0.26613 Iteration 1 RMS(Cart)= 0.00898182 RMS(Int)= 0.00002921 Iteration 2 RMS(Cart)= 0.00003142 RMS(Int)= 0.00000581 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95727 -0.00006 -0.00024 0.00009 -0.00015 3.95712 R2 4.30117 -0.00027 -0.00040 0.00071 0.00031 4.30148 R3 4.29731 0.00243 0.00158 0.00076 0.00234 4.29965 R4 4.37820 -0.00144 -0.00375 -0.00094 -0.00469 4.37352 R5 3.95637 -0.00003 -0.00020 0.00006 -0.00014 3.95624 R6 4.30041 -0.00027 0.00048 -0.00060 -0.00012 4.30029 R7 4.37034 -0.00087 -0.00317 -0.00059 -0.00376 4.36658 R8 4.32426 0.00024 0.00399 -0.00058 0.00341 4.32767 A1 2.12443 -0.00030 0.00129 -0.00048 0.00081 2.12524 A2 1.92219 0.00011 -0.00187 -0.00015 -0.00201 1.92018 A3 1.91195 0.00000 0.00306 0.00024 0.00329 1.91525 A4 1.93547 0.00015 -0.00016 0.00018 0.00001 1.93548 A5 1.91407 0.00049 -0.00290 0.00054 -0.00236 1.91172 A6 1.57794 -0.00048 0.00032 -0.00022 0.00009 1.57802 A7 2.11803 0.00019 -0.00267 -0.00013 -0.00281 2.11522 A8 1.91354 -0.00023 0.00279 -0.00015 0.00264 1.91618 A9 1.92660 -0.00013 0.00132 -0.00006 0.00127 1.92788 A10 1.92289 -0.00002 0.00143 0.00016 0.00159 1.92448 A11 1.93240 0.00020 -0.00169 0.00021 -0.00148 1.93093 A12 1.57358 -0.00011 -0.00038 0.00001 -0.00038 1.57320 A13 1.56964 -0.00002 0.00032 -0.00005 0.00026 1.56990 A14 1.56170 0.00061 -0.00010 0.00033 0.00022 1.56192 D1 -1.91973 0.00004 -0.00738 -0.00200 -0.00939 -1.92912 D2 1.96052 0.00023 -0.00728 -0.00134 -0.00862 1.95190 D3 0.01824 -0.00013 -0.00424 -0.00186 -0.00611 0.01213 D4 1.92901 0.00007 0.00290 0.00167 0.00456 1.93357 D5 -1.98043 0.00009 0.00483 0.00169 0.00651 -1.97392 D6 -0.01843 0.00013 0.00432 0.00188 0.00620 -0.01224 D7 1.93226 -0.00008 0.00602 0.00180 0.00781 1.94007 D8 -1.97681 -0.00003 0.00608 0.00163 0.00771 -1.96910 D9 -0.01847 0.00014 0.00433 0.00188 0.00621 -0.01226 D10 -1.92047 0.00019 -0.00728 -0.00168 -0.00896 -1.92943 D11 1.96767 -0.00015 -0.00310 -0.00164 -0.00475 1.96293 D12 0.01812 -0.00012 -0.00423 -0.00184 -0.00608 0.01205 Item Value Threshold Converged? Maximum Force 0.002434 0.000450 NO RMS Force 0.000550 0.000300 NO Maximum Displacement 0.023602 0.001800 NO RMS Displacement 0.008981 0.001200 NO Predicted change in Energy=-4.417530D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.272075 -0.026715 -0.014657 2 13 0 2.969198 -0.026511 0.015557 3 17 0 -1.266692 -1.869417 -0.004796 4 17 0 3.973352 -1.863512 0.008088 5 35 0 4.111839 1.941354 -0.001767 6 35 0 -1.405639 1.947071 0.007338 7 17 0 1.338627 -0.019603 -1.621666 8 17 0 1.350552 -0.005614 1.635472 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.241414 0.000000 3 Cl 2.094017 4.619467 0.000000 4 Cl 4.625796 2.093550 5.240063 0.000000 5 Br 4.805431 2.275615 6.591705 3.807398 0.000000 6 Br 2.276243 4.799405 3.819035 6.591971 5.517489 7 Cl 2.275278 2.310694 3.581028 3.605256 3.762995 8 Cl 2.314366 2.290104 3.607521 3.602671 3.754456 6 7 8 6 Br 0.000000 7 Cl 3.748661 0.000000 8 Cl 3.749718 3.257190 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 1.622642 0.463198 -0.015464 2 13 0 -1.618656 0.462165 0.011871 3 17 0 2.616805 2.306118 -0.001598 4 17 0 -2.623246 2.298935 0.006624 5 35 0 -2.760807 -1.505942 -0.009802 6 35 0 2.756663 -1.510351 0.004192 7 17 0 0.013369 0.458423 -1.623913 8 17 0 -0.001444 0.438910 1.633185 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5377984 0.2516107 0.1960904 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.9176257633 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4229. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.47D-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= 1.000000 -0.000500 -0.000071 0.000005 Ang= -0.06 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) = -2352.41617282 A.U. after 8 cycles NFock= 8 Conv=0.75D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4229. 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 -0.000975488 0.000528826 0.002771564 2 13 0.000099519 0.000531046 -0.000330733 3 17 -0.000065282 0.000088619 0.000090347 4 17 -0.000260649 -0.000118373 -0.000046045 5 35 -0.000187591 -0.000148557 -0.000091299 6 35 -0.000073853 -0.000375426 -0.000166300 7 17 0.002323664 -0.000064336 -0.001091016 8 17 -0.000860319 -0.000441799 -0.001136518 ------------------------------------------------------------------- Cartesian Forces: Max 0.002771564 RMS 0.000877472 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002393950 RMS 0.000540839 Search for a local minimum. Step number 30 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 DE= -1.01D-05 DEPred=-4.42D-06 R= 2.28D+00 TightC=F SS= 1.41D+00 RLast= 2.64D-02 DXNew= 3.8800D+00 7.9147D-02 Trust test= 2.28D+00 RLast= 2.64D-02 DXMaxT set to 2.31D+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 1 0 Eigenvalues --- 0.00723 0.05793 0.06249 0.09234 0.10935 Eigenvalues --- 0.13582 0.16662 0.17132 0.18313 0.19050 Eigenvalues --- 0.19825 0.19998 0.20577 0.21229 0.22904 Eigenvalues --- 0.39126 3.75648 15.45977 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-7.14769706D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.99374 -2.91048 0.90189 0.00000 0.01485 Iteration 1 RMS(Cart)= 0.01317000 RMS(Int)= 0.00005865 Iteration 2 RMS(Cart)= 0.00006510 RMS(Int)= 0.00001341 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95712 -0.00005 -0.00017 0.00005 -0.00012 3.95700 R2 4.30148 -0.00029 0.00021 -0.00105 -0.00084 4.30063 R3 4.29965 0.00239 0.00299 0.00165 0.00464 4.30429 R4 4.37352 -0.00123 -0.00605 -0.00063 -0.00668 4.36684 R5 3.95624 -0.00002 -0.00020 0.00019 -0.00001 3.95622 R6 4.30029 -0.00022 -0.00124 0.00149 0.00024 4.30053 R7 4.36658 -0.00076 -0.00488 -0.00014 -0.00501 4.36156 R8 4.32767 0.00010 0.00445 -0.00040 0.00406 4.33172 A1 2.12524 -0.00036 -0.00036 -0.00009 -0.00045 2.12479 A2 1.92018 0.00015 -0.00215 -0.00013 -0.00226 1.91792 A3 1.91525 -0.00010 0.00400 -0.00012 0.00387 1.91912 A4 1.93548 0.00014 0.00041 -0.00009 0.00032 1.93580 A5 1.91172 0.00064 -0.00116 0.00055 -0.00060 1.91112 A6 1.57802 -0.00048 -0.00072 -0.00012 -0.00087 1.57715 A7 2.11522 0.00036 -0.00305 0.00060 -0.00246 2.11276 A8 1.91618 -0.00036 0.00268 -0.00045 0.00224 1.91842 A9 1.92788 -0.00024 0.00122 -0.00043 0.00080 1.92868 A10 1.92448 -0.00006 0.00217 -0.00009 0.00209 1.92656 A11 1.93093 0.00023 -0.00104 0.00001 -0.00102 1.92990 A12 1.57320 -0.00006 -0.00134 0.00023 -0.00113 1.57206 A13 1.56990 -0.00004 0.00117 -0.00031 0.00083 1.57072 A14 1.56192 0.00058 0.00110 0.00027 0.00133 1.56325 D1 -1.92912 0.00012 -0.01187 -0.00225 -0.01413 -1.94325 D2 1.95190 0.00036 -0.00967 -0.00192 -0.01161 1.94029 D3 0.01213 -0.00016 -0.00818 -0.00245 -0.01065 0.00148 D4 1.93357 0.00012 0.00630 0.00227 0.00855 1.94213 D5 -1.97392 0.00010 0.00831 0.00253 0.01083 -1.96309 D6 -0.01224 0.00016 0.00829 0.00247 0.01075 -0.00149 D7 1.94007 -0.00017 0.00950 0.00203 0.01151 1.95159 D8 -1.96910 -0.00005 0.00962 0.00238 0.01200 -1.95711 D9 -0.01226 0.00016 0.00830 0.00247 0.01076 -0.00149 D10 -1.92943 0.00030 -0.01068 -0.00197 -0.01265 -1.94208 D11 1.96293 -0.00021 -0.00650 -0.00243 -0.00894 1.95399 D12 0.01205 -0.00015 -0.00814 -0.00243 -0.01058 0.00147 Item Value Threshold Converged? Maximum Force 0.002394 0.000450 NO RMS Force 0.000541 0.000300 NO Maximum Displacement 0.033310 0.001800 NO RMS Displacement 0.013164 0.001200 NO Predicted change in Energy=-5.386981D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.273146 -0.028033 -0.011956 2 13 0 2.969342 -0.027841 0.013146 3 17 0 -1.283478 -1.862113 -0.007830 4 17 0 3.990979 -1.855180 0.009532 5 35 0 4.098134 1.948165 -0.002192 6 35 0 -1.390529 1.954452 0.009504 7 17 0 1.339219 -0.035178 -1.620774 8 17 0 1.348640 -0.017218 1.634140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.242586 0.000000 3 Cl 2.093952 4.631573 0.000000 4 Cl 4.639148 2.093544 5.274490 0.000000 5 Br 4.797243 2.275743 6.593936 3.804873 0.000000 6 Br 2.275796 4.789360 3.818105 6.593476 5.488678 7 Cl 2.277733 2.308040 3.580198 3.605848 3.763651 8 Cl 2.310831 2.292250 3.609396 3.605469 3.755001 6 7 8 6 Br 0.000000 7 Cl 3.750728 0.000000 8 Cl 3.745660 3.254977 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 1.623939 0.465953 -0.012946 2 13 0 -1.618564 0.465304 0.010215 3 17 0 2.634044 2.300136 -0.003272 4 17 0 -2.640421 2.292524 0.010915 5 35 0 -2.747106 -1.510789 -0.011124 6 35 0 2.741549 -1.516448 0.003841 7 17 0 0.012535 0.477240 -1.622704 8 17 0 0.001170 0.450508 1.632144 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5369535 0.2524069 0.1964218 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.6712739304 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.49D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000446 -0.000092 0.000087 Ang= -0.05 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) = -2352.41618828 A.U. after 9 cycles NFock= 9 Conv=0.85D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000927511 0.000444827 0.002403361 2 13 0.000158866 0.000545599 -0.000133692 3 17 -0.000044718 0.000061118 0.000146301 4 17 -0.000344626 -0.000160205 -0.000035599 5 35 -0.000236800 -0.000138940 -0.000102590 6 35 -0.000148836 -0.000267553 -0.000200573 7 17 0.002101469 0.000003237 -0.001172151 8 17 -0.000557843 -0.000488083 -0.000905056 ------------------------------------------------------------------- Cartesian Forces: Max 0.002403361 RMS 0.000783328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002228147 RMS 0.000501358 Search for a local minimum. Step number 31 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 DE= -1.55D-05 DEPred=-5.39D-06 R= 2.87D+00 TightC=F SS= 1.41D+00 RLast= 4.06D-02 DXNew= 3.8800D+00 1.2181D-01 Trust test= 2.87D+00 RLast= 4.06D-02 DXMaxT set to 2.31D+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 1 0 Eigenvalues --- 0.00502 0.05798 0.06249 0.09353 0.10893 Eigenvalues --- 0.12399 0.15890 0.17115 0.18316 0.19257 Eigenvalues --- 0.19828 0.20202 0.20504 0.21230 0.22681 Eigenvalues --- 0.35125 3.10809 15.46194 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-7.75678488D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.78763 -3.82423 -1.84989 5.28057 -2.39408 Iteration 1 RMS(Cart)= 0.01815609 RMS(Int)= 0.00010868 Iteration 2 RMS(Cart)= 0.00012494 RMS(Int)= 0.00002250 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002250 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95700 -0.00003 0.00025 -0.00013 0.00012 3.95712 R2 4.30063 -0.00016 -0.00095 0.00035 -0.00060 4.30003 R3 4.30429 0.00223 0.00799 0.00168 0.00966 4.31395 R4 4.36684 -0.00092 -0.00762 -0.00024 -0.00786 4.35897 R5 3.95622 -0.00003 0.00044 -0.00029 0.00016 3.95638 R6 4.30053 -0.00024 -0.00024 -0.00132 -0.00156 4.29897 R7 4.36156 -0.00060 -0.00484 -0.00010 -0.00493 4.35663 R8 4.33172 -0.00002 0.00091 0.00328 0.00419 4.33591 A1 2.12479 -0.00034 -0.00349 0.00096 -0.00254 2.12225 A2 1.91792 0.00018 -0.00132 -0.00021 -0.00152 1.91640 A3 1.91912 -0.00023 0.00261 -0.00078 0.00184 1.92097 A4 1.93580 0.00008 0.00094 -0.00095 0.00000 1.93580 A5 1.91112 0.00069 0.00424 0.00026 0.00449 1.91561 A6 1.57715 -0.00036 -0.00245 0.00059 -0.00191 1.57524 A7 2.11276 0.00050 -0.00038 0.00205 0.00167 2.11444 A8 1.91842 -0.00044 -0.00035 -0.00041 -0.00077 1.91765 A9 1.92868 -0.00034 -0.00081 -0.00117 -0.00197 1.92671 A10 1.92656 -0.00013 0.00187 -0.00045 0.00145 1.92801 A11 1.92990 0.00019 0.00087 -0.00078 0.00009 1.93000 A12 1.57206 0.00008 -0.00147 0.00019 -0.00133 1.57073 A13 1.57072 -0.00015 0.00082 -0.00022 0.00054 1.57126 A14 1.56325 0.00043 0.00305 -0.00055 0.00245 1.56569 D1 -1.94325 0.00021 -0.01789 -0.00076 -0.01863 -1.96188 D2 1.94029 0.00046 -0.01252 -0.00103 -0.01355 1.92674 D3 0.00148 -0.00015 -0.01624 -0.00140 -0.01762 -0.01614 D4 1.94213 0.00017 0.01430 0.00130 0.01559 1.95772 D5 -1.96309 0.00011 0.01557 0.00217 0.01776 -1.94533 D6 -0.00149 0.00015 0.01630 0.00142 0.01771 0.01622 D7 1.95159 -0.00025 0.01481 0.00017 0.01497 1.96656 D8 -1.95711 -0.00007 0.01569 0.00225 0.01793 -1.93917 D9 -0.00149 0.00015 0.01632 0.00142 0.01772 0.01623 D10 -1.94208 0.00035 -0.01501 -0.00085 -0.01588 -1.95796 D11 1.95399 -0.00023 -0.01454 -0.00193 -0.01649 1.93750 D12 0.00147 -0.00015 -0.01611 -0.00140 -0.01753 -0.01606 Item Value Threshold Converged? Maximum Force 0.002228 0.000450 NO RMS Force 0.000501 0.000300 NO Maximum Displacement 0.043048 0.001800 NO RMS Displacement 0.018145 0.001200 NO Predicted change in Energy=-7.878039D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.273552 -0.028632 -0.007805 2 13 0 2.971585 -0.028466 0.011204 3 17 0 -1.306258 -1.850286 -0.007833 4 17 0 4.011505 -1.845561 0.009013 5 35 0 4.076840 1.959871 -0.001660 6 35 0 -1.371626 1.964302 0.007983 7 17 0 1.342552 -0.055816 -1.619902 8 17 0 1.348114 -0.038359 1.632569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245192 0.000000 3 Cl 2.094016 4.649659 0.000000 4 Cl 4.654376 2.093626 5.317791 0.000000 5 Br 4.783314 2.274915 6.595080 3.806007 0.000000 6 Br 2.275479 4.778558 3.815181 6.594934 5.448476 7 Cl 2.282846 2.305429 3.582608 3.602757 3.762716 8 Cl 2.306669 2.294467 3.608281 3.604935 3.756271 6 7 8 6 Br 0.000000 7 Cl 3.754683 0.000000 8 Cl 3.747922 3.252523 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 1.624050 0.468879 -0.008835 2 13 0 -1.621096 0.468388 0.008432 3 17 0 2.656597 2.290616 -0.003828 4 17 0 -2.661173 2.285392 0.010154 5 35 0 -2.726172 -1.520006 -0.009915 6 35 0 2.722289 -1.523995 0.002640 7 17 0 0.008809 0.499889 -1.621727 8 17 0 0.001503 0.474431 1.630688 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5353905 0.2535952 0.1968862 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.3473684814 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4228. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.53D-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 0.000092 -0.000105 -0.000047 Ang= 0.02 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41621497 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4228. 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 -0.000722166 0.000198103 0.001688106 2 13 -0.000058159 0.000180839 -0.000114554 3 17 0.000005962 0.000043281 0.000164314 4 17 -0.000276890 -0.000114139 0.000009670 5 35 -0.000126182 0.000000597 -0.000066319 6 35 -0.000089222 -0.000173053 -0.000164897 7 17 0.001576024 0.000160459 -0.000987620 8 17 -0.000309366 -0.000296085 -0.000528700 ------------------------------------------------------------------- Cartesian Forces: Max 0.001688106 RMS 0.000563164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001675227 RMS 0.000370193 Search for a local minimum. Step number 32 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 DE= -2.67D-05 DEPred=-7.88D-06 R= 3.39D+00 TightC=F SS= 1.41D+00 RLast= 6.05D-02 DXNew= 3.8800D+00 1.8144D-01 Trust test= 3.39D+00 RLast= 6.05D-02 DXMaxT set to 2.31D+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 1 0 Eigenvalues --- 0.00464 0.05723 0.06024 0.09316 0.09674 Eigenvalues --- 0.11068 0.15474 0.17103 0.18323 0.19068 Eigenvalues --- 0.19822 0.20129 0.20766 0.21078 0.21319 Eigenvalues --- 0.25320 2.64236 15.46367 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-5.53996707D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.36995 -1.84545 -1.46407 3.10439 -1.16482 Iteration 1 RMS(Cart)= 0.01079241 RMS(Int)= 0.00004775 Iteration 2 RMS(Cart)= 0.00005102 RMS(Int)= 0.00001450 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001450 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95712 -0.00004 0.00035 -0.00035 0.00000 3.95712 R2 4.30003 -0.00011 -0.00054 -0.00083 -0.00136 4.29867 R3 4.31395 0.00168 0.00859 -0.00019 0.00840 4.32236 R4 4.35897 -0.00060 -0.00265 -0.00074 -0.00339 4.35558 R5 3.95638 -0.00004 0.00039 -0.00040 -0.00002 3.95636 R6 4.29897 -0.00006 -0.00078 -0.00009 -0.00087 4.29810 R7 4.35663 -0.00044 -0.00038 -0.00087 -0.00125 4.35538 R8 4.33591 -0.00007 0.00019 0.00217 0.00236 4.33827 A1 2.12225 -0.00018 -0.00238 -0.00033 -0.00270 2.11955 A2 1.91640 0.00020 0.00055 0.00068 0.00121 1.91761 A3 1.92097 -0.00026 -0.00247 -0.00054 -0.00298 1.91799 A4 1.93580 -0.00005 -0.00065 -0.00082 -0.00146 1.93435 A5 1.91561 0.00046 0.00660 0.00069 0.00727 1.92288 A6 1.57524 -0.00014 -0.00126 0.00057 -0.00069 1.57455 A7 2.11444 0.00040 0.00572 0.00035 0.00607 2.12051 A8 1.91765 -0.00029 -0.00400 0.00046 -0.00355 1.91410 A9 1.92671 -0.00031 -0.00390 -0.00066 -0.00458 1.92213 A10 1.92801 -0.00014 -0.00083 0.00001 -0.00082 1.92720 A11 1.93000 0.00006 0.00109 -0.00030 0.00080 1.93080 A12 1.57073 0.00022 0.00015 0.00005 0.00020 1.57094 A13 1.57126 -0.00026 -0.00095 -0.00002 -0.00096 1.57030 A14 1.56569 0.00018 0.00149 -0.00059 0.00092 1.56661 D1 -1.96188 0.00026 -0.00920 0.00066 -0.00852 -1.97039 D2 1.92674 0.00038 -0.00574 0.00126 -0.00445 1.92229 D3 -0.01614 -0.00004 -0.01225 0.00041 -0.01180 -0.02794 D4 1.95772 0.00016 0.01196 0.00045 0.01243 1.97015 D5 -1.94533 0.00008 0.01242 0.00013 0.01256 -1.93277 D6 0.01622 0.00004 0.01225 -0.00042 0.01184 0.02805 D7 1.96656 -0.00025 0.00751 -0.00104 0.00649 1.97305 D8 -1.93917 -0.00009 0.01114 -0.00013 0.01101 -1.92816 D9 0.01623 0.00004 0.01224 -0.00042 0.01183 0.02806 D10 -1.95796 0.00022 -0.00737 0.00000 -0.00739 -1.96535 D11 1.93750 -0.00011 -0.01287 0.00040 -0.01246 1.92504 D12 -0.01606 -0.00005 -0.01220 0.00042 -0.01178 -0.02784 Item Value Threshold Converged? Maximum Force 0.001675 0.000450 NO RMS Force 0.000370 0.000300 NO Maximum Displacement 0.031215 0.001800 NO RMS Displacement 0.010792 0.001200 NO Predicted change in Energy=-1.469336D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.272227 -0.027955 -0.005199 2 13 0 2.974036 -0.027875 0.010787 3 17 0 -1.317404 -1.842480 -0.002895 4 17 0 4.017991 -1.842640 0.006460 5 35 0 4.062539 1.969175 0.000279 6 35 0 -1.361684 1.968930 0.002333 7 17 0 1.346540 -0.065225 -1.620722 8 17 0 1.349370 -0.054877 1.632526 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.246302 0.000000 3 Cl 2.094016 4.659339 0.000000 4 Cl 4.658239 2.093618 5.335403 0.000000 5 Br 4.772709 2.274457 6.593369 3.812080 0.000000 6 Br 2.274757 4.773443 3.811670 6.593101 5.424223 7 Cl 2.287294 2.304769 3.587841 3.597718 3.760728 8 Cl 2.304874 2.295715 3.603028 3.600240 3.757965 6 7 8 6 Br 0.000000 7 Cl 3.755871 0.000000 8 Cl 3.755414 3.253266 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 1.622261 0.469314 -0.006100 2 13 0 -1.624015 0.469674 0.007040 3 17 0 2.667686 2.283694 -0.001836 4 17 0 -2.667716 2.284587 0.002842 5 35 0 -2.712783 -1.527218 -0.005571 6 35 0 2.711435 -1.527725 0.001237 7 17 0 0.004915 0.507738 -1.623020 8 17 0 -0.000768 0.495519 1.630218 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5339734 0.2544813 0.1972395 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.2222863147 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4228. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.54D-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 0.000833 -0.000042 -0.000032 Ang= 0.10 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -2352.41623004 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4228. 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 -0.000417989 -0.000160807 0.001154642 2 13 -0.000385319 -0.000138012 -0.000238612 3 17 0.000021106 -0.000004638 0.000092245 4 17 -0.000043876 -0.000014149 0.000045224 5 35 -0.000003319 -0.000015258 -0.000005639 6 35 -0.000035915 0.000015018 -0.000066228 7 17 0.001114468 0.000270179 -0.000548054 8 17 -0.000249155 0.000047668 -0.000433577 ------------------------------------------------------------------- Cartesian Forces: Max 0.001154642 RMS 0.000389727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001091792 RMS 0.000238195 Search for a local minimum. Step number 33 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 DE= -1.51D-05 DEPred=-1.47D-06 R= 1.03D+01 TightC=F SS= 1.41D+00 RLast= 3.97D-02 DXNew= 3.8800D+00 1.1904D-01 Trust test= 1.03D+01 RLast= 3.97D-02 DXMaxT set to 2.31D+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 1 0 Eigenvalues --- 0.00575 0.05565 0.05816 0.06182 0.09386 Eigenvalues --- 0.10766 0.14986 0.16860 0.17206 0.18330 Eigenvalues --- 0.19493 0.19825 0.20205 0.21057 0.21710 Eigenvalues --- 0.22970 2.42451 15.46302 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-1.60344845D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.32115 -0.38210 -0.20190 0.47966 -0.21680 Iteration 1 RMS(Cart)= 0.00171032 RMS(Int)= 0.00000812 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000804 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000804 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95712 -0.00001 -0.00001 -0.00001 -0.00001 3.95710 R2 4.29867 0.00003 -0.00011 0.00018 0.00007 4.29873 R3 4.32236 0.00109 0.00140 -0.00004 0.00136 4.32372 R4 4.35558 -0.00051 0.00013 -0.00050 -0.00037 4.35521 R5 3.95636 -0.00001 -0.00004 0.00000 -0.00004 3.95632 R6 4.29810 -0.00001 -0.00027 -0.00011 -0.00038 4.29772 R7 4.35538 -0.00042 0.00040 -0.00045 -0.00004 4.35534 R8 4.33827 -0.00008 0.00017 -0.00008 0.00009 4.33836 A1 2.11955 -0.00001 -0.00042 -0.00036 -0.00077 2.11878 A2 1.91761 0.00017 0.00064 0.00075 0.00138 1.91899 A3 1.91799 -0.00009 -0.00137 -0.00026 -0.00163 1.91635 A4 1.93435 -0.00010 -0.00055 -0.00050 -0.00106 1.93329 A5 1.92288 0.00010 0.00171 0.00051 0.00222 1.92510 A6 1.57455 -0.00008 0.00014 -0.00003 0.00013 1.57468 A7 2.12051 0.00004 0.00188 -0.00034 0.00154 2.12205 A8 1.91410 0.00003 -0.00111 0.00059 -0.00052 1.91358 A9 1.92213 -0.00009 -0.00129 -0.00012 -0.00142 1.92071 A10 1.92720 -0.00007 -0.00056 0.00004 -0.00052 1.92667 A11 1.93080 -0.00005 0.00020 -0.00003 0.00017 1.93097 A12 1.57094 0.00016 0.00036 -0.00003 0.00035 1.57128 A13 1.57030 -0.00018 -0.00050 0.00003 -0.00045 1.56986 A14 1.56661 0.00011 -0.00015 0.00005 -0.00008 1.56653 D1 -1.97039 0.00020 0.00008 0.00056 0.00064 -1.96976 D2 1.92229 0.00016 0.00058 0.00084 0.00143 1.92372 D3 -0.02794 0.00010 -0.00124 0.00038 -0.00086 -0.02881 D4 1.97015 0.00003 0.00178 0.00037 0.00216 1.97231 D5 -1.93277 0.00003 0.00151 0.00010 0.00161 -1.93116 D6 0.02805 -0.00010 0.00124 -0.00038 0.00087 0.02892 D7 1.97305 -0.00013 -0.00016 -0.00044 -0.00059 1.97245 D8 -1.92816 -0.00010 0.00096 -0.00035 0.00062 -1.92755 D9 0.02806 -0.00010 0.00124 -0.00038 0.00086 0.02892 D10 -1.96535 0.00000 -0.00002 -0.00023 -0.00025 -1.96560 D11 1.92504 0.00008 -0.00168 0.00040 -0.00127 1.92377 D12 -0.02784 0.00009 -0.00125 0.00037 -0.00087 -0.02871 Item Value Threshold Converged? Maximum Force 0.001092 0.000450 NO RMS Force 0.000238 0.000300 YES Maximum Displacement 0.004869 0.001800 NO RMS Displacement 0.001711 0.001200 NO Predicted change in Energy=-1.075007D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.271588 -0.027723 -0.004939 2 13 0 2.974439 -0.027632 0.010634 3 17 0 -1.317587 -1.841762 -0.000319 4 17 0 4.017025 -1.843157 0.005642 5 35 0 4.061261 1.970107 0.001331 6 35 0 -1.361698 1.968853 -0.000031 7 17 0 1.347381 -0.064213 -1.621295 8 17 0 1.349926 -0.057418 1.632546 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.246065 0.000000 3 Cl 2.094008 4.659686 0.000000 4 Cl 4.657050 2.093595 5.334616 0.000000 5 Br 4.771262 2.274254 6.592598 3.813523 0.000000 6 Br 2.274792 4.773694 3.810870 6.592580 5.422960 7 Cl 2.288012 2.304745 3.590167 3.597022 3.759856 8 Cl 2.304679 2.295763 3.600800 3.598486 3.758065 6 7 8 6 Br 0.000000 7 Cl 3.755125 0.000000 8 Cl 3.758189 3.253849 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 1.621452 0.469171 -0.005766 2 13 0 -1.624590 0.469510 0.006280 3 17 0 2.667684 2.283073 -0.000559 4 17 0 -2.666931 2.285170 -0.000394 5 35 0 -2.711664 -1.528089 -0.003599 6 35 0 2.711294 -1.527547 0.000929 7 17 0 0.004245 0.505384 -1.623892 8 17 0 -0.001836 0.499573 1.629947 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5338175 0.2545634 0.1972777 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.2393947464 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4227. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.54D-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 0.000399 0.000012 -0.000038 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) = -2352.41623212 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4227. 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 -0.000402752 -0.000184468 0.001085489 2 13 -0.000447376 -0.000210828 -0.000258466 3 17 0.000028233 -0.000020868 0.000046364 4 17 0.000015512 0.000002681 0.000036667 5 35 0.000043449 0.000003886 0.000004497 6 35 0.000001075 0.000018271 -0.000029679 7 17 0.001029256 0.000248677 -0.000443384 8 17 -0.000267399 0.000142649 -0.000441488 ------------------------------------------------------------------- Cartesian Forces: Max 0.001085489 RMS 0.000370731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000983174 RMS 0.000218504 Search for a local minimum. Step number 34 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 DE= -2.08D-06 DEPred=-1.08D-06 R= 1.93D+00 TightC=F SS= 1.41D+00 RLast= 5.81D-03 DXNew= 3.8800D+00 1.7431D-02 Trust test= 1.93D+00 RLast= 5.81D-03 DXMaxT set to 2.31D+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 1 0 Eigenvalues --- 0.00479 0.04399 0.05687 0.06260 0.09417 Eigenvalues --- 0.11310 0.13840 0.16227 0.17137 0.18328 Eigenvalues --- 0.18773 0.19805 0.19926 0.20674 0.21239 Eigenvalues --- 0.23200 1.76950 15.45162 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-1.59872812D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.49301 -2.75441 -0.01797 0.73368 -0.45431 Iteration 1 RMS(Cart)= 0.00270523 RMS(Int)= 0.00001223 Iteration 2 RMS(Cart)= 0.00000326 RMS(Int)= 0.00001185 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001185 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95710 0.00000 -0.00013 0.00008 -0.00005 3.95705 R2 4.29873 0.00002 0.00031 -0.00019 0.00012 4.29885 R3 4.32372 0.00098 0.00060 0.00035 0.00095 4.32467 R4 4.35521 -0.00052 -0.00087 -0.00006 -0.00094 4.35428 R5 3.95632 0.00001 -0.00015 0.00011 -0.00004 3.95628 R6 4.29772 0.00002 -0.00019 0.00039 0.00021 4.29792 R7 4.35534 -0.00042 -0.00068 0.00002 -0.00066 4.35468 R8 4.33836 -0.00007 0.00028 -0.00025 0.00003 4.33840 A1 2.11878 0.00004 -0.00072 0.00046 -0.00027 2.11851 A2 1.91899 0.00011 0.00252 0.00019 0.00273 1.92171 A3 1.91635 -0.00002 -0.00205 -0.00011 -0.00216 1.91419 A4 1.93329 -0.00009 -0.00211 -0.00045 -0.00255 1.93074 A5 1.92510 0.00001 0.00211 0.00006 0.00218 1.92728 A6 1.57468 -0.00010 0.00065 -0.00040 0.00022 1.57491 A7 2.12205 -0.00005 0.00067 0.00012 0.00079 2.12284 A8 1.91358 0.00009 0.00086 0.00022 0.00108 1.91466 A9 1.92071 -0.00001 -0.00142 0.00004 -0.00136 1.91935 A10 1.92667 -0.00004 -0.00055 -0.00018 -0.00072 1.92595 A11 1.93097 -0.00006 -0.00026 -0.00003 -0.00029 1.93068 A12 1.57128 0.00012 0.00067 -0.00028 0.00037 1.57165 A13 1.56986 -0.00014 -0.00064 0.00028 -0.00039 1.56947 A14 1.56653 0.00013 -0.00053 0.00044 -0.00011 1.56642 D1 -1.96976 0.00016 0.00260 0.00086 0.00346 -1.96630 D2 1.92372 0.00007 0.00323 0.00045 0.00366 1.92738 D3 -0.02881 0.00012 0.00102 0.00062 0.00162 -0.02719 D4 1.97231 -0.00004 0.00167 -0.00059 0.00107 1.97338 D5 -1.93116 0.00001 0.00068 0.00001 0.00069 -1.93047 D6 0.02892 -0.00012 -0.00100 -0.00062 -0.00163 0.02729 D7 1.97245 -0.00008 -0.00213 -0.00065 -0.00280 1.96966 D8 -1.92755 -0.00010 -0.00090 -0.00045 -0.00135 -1.92890 D9 0.02892 -0.00012 -0.00100 -0.00062 -0.00163 0.02729 D10 -1.96560 -0.00003 0.00001 0.00048 0.00049 -1.96510 D11 1.92377 0.00011 0.00064 0.00030 0.00093 1.92470 D12 -0.02871 0.00011 0.00101 0.00061 0.00161 -0.02710 Item Value Threshold Converged? Maximum Force 0.000983 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.008681 0.001800 NO RMS Displacement 0.002706 0.001200 NO Predicted change in Energy=-4.162843D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.271115 -0.027789 -0.004803 2 13 0 2.974395 -0.027675 0.009801 3 17 0 -1.315885 -1.842491 0.003716 4 17 0 4.014723 -1.844469 0.005022 5 35 0 4.062186 1.969672 0.003181 6 35 0 -1.363122 1.967827 -0.003339 7 17 0 1.347714 -0.059620 -1.622110 8 17 0 1.350264 -0.058401 1.632101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245543 0.000000 3 Cl 2.093983 4.658337 0.000000 4 Cl 4.654979 2.093573 5.330609 0.000000 5 Br 4.771520 2.274363 6.592135 3.814437 0.000000 6 Br 2.274855 4.774542 3.810618 6.592032 5.425312 7 Cl 2.288515 2.304397 3.593982 3.598080 3.758717 8 Cl 2.304184 2.295780 3.597634 3.596772 3.757789 6 7 8 6 Br 0.000000 7 Cl 3.752278 0.000000 8 Cl 3.760682 3.254212 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 1.620933 0.469011 -0.005538 2 13 0 -1.624595 0.469463 0.004400 3 17 0 2.665998 2.283550 0.001543 4 17 0 -2.664606 2.286421 -0.004819 5 35 0 -2.712713 -1.527710 -0.000546 6 35 0 2.712599 -1.526783 0.000732 7 17 0 0.004436 0.498490 -1.625219 8 17 0 -0.002792 0.502547 1.628983 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5338747 0.2545307 0.1972720 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.2872658115 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4228. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.53D-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 0.000613 0.000035 0.000001 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) = -2352.41623542 A.U. after 7 cycles NFock= 7 Conv=0.43D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4228. 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 -0.000427223 -0.000139402 0.001055180 2 13 -0.000417008 -0.000158815 -0.000210689 3 17 0.000040300 -0.000032684 -0.000032777 4 17 0.000035617 0.000008585 -0.000004364 5 35 0.000056804 -0.000030284 0.000000400 6 35 0.000005920 0.000011501 0.000017928 7 17 0.000974033 0.000130860 -0.000404150 8 17 -0.000268443 0.000210238 -0.000421528 ------------------------------------------------------------------- Cartesian Forces: Max 0.001055180 RMS 0.000353068 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000928918 RMS 0.000204975 Search for a local minimum. Step number 35 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 DE= -3.30D-06 DEPred=-4.16D-07 R= 7.93D+00 TightC=F SS= 1.41D+00 RLast= 8.87D-03 DXNew= 3.8800D+00 2.6599D-02 Trust test= 7.93D+00 RLast= 8.87D-03 DXMaxT set to 2.31D+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 1 0 Eigenvalues --- 0.00439 0.03750 0.05736 0.06024 0.09466 Eigenvalues --- 0.10761 0.11755 0.15069 0.17022 0.17408 Eigenvalues --- 0.18332 0.19457 0.19845 0.20621 0.21312 Eigenvalues --- 0.23273 1.17163 15.44366 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-1.72195446D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.39102 -1.85147 0.33271 0.23080 -0.10306 Iteration 1 RMS(Cart)= 0.00316318 RMS(Int)= 0.00000822 Iteration 2 RMS(Cart)= 0.00000510 RMS(Int)= 0.00000676 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000676 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95705 0.00001 -0.00005 -0.00004 -0.00009 3.95696 R2 4.29885 0.00001 0.00025 0.00015 0.00039 4.29925 R3 4.32467 0.00093 0.00062 0.00068 0.00130 4.32597 R4 4.35428 -0.00048 -0.00151 0.00005 -0.00146 4.35282 R5 3.95628 0.00001 -0.00002 -0.00003 -0.00006 3.95622 R6 4.29792 0.00000 0.00041 -0.00027 0.00014 4.29807 R7 4.35468 -0.00039 -0.00125 0.00016 -0.00109 4.35359 R8 4.33840 -0.00003 0.00013 0.00017 0.00031 4.33870 A1 2.11851 0.00006 0.00007 0.00045 0.00052 2.11903 A2 1.92171 -0.00002 0.00284 -0.00021 0.00263 1.92434 A3 1.91419 0.00008 -0.00169 0.00002 -0.00166 1.91252 A4 1.93074 0.00000 -0.00288 -0.00028 -0.00316 1.92758 A5 1.92728 -0.00005 0.00154 -0.00004 0.00150 1.92878 A6 1.57491 -0.00012 0.00014 -0.00010 0.00002 1.57493 A7 2.12284 -0.00010 -0.00022 -0.00004 -0.00026 2.12257 A8 1.91466 0.00004 0.00212 0.00000 0.00213 1.91679 A9 1.91935 0.00005 -0.00086 0.00011 -0.00075 1.91860 A10 1.92595 -0.00001 -0.00051 -0.00014 -0.00064 1.92531 A11 1.93068 -0.00001 -0.00058 0.00009 -0.00049 1.93019 A12 1.57165 0.00008 0.00019 -0.00001 0.00017 1.57182 A13 1.56947 -0.00009 -0.00015 0.00000 -0.00017 1.56930 A14 1.56642 0.00015 0.00002 0.00014 0.00014 1.56656 D1 -1.96630 0.00007 0.00369 0.00080 0.00449 -1.96181 D2 1.92738 0.00000 0.00361 0.00062 0.00423 1.93161 D3 -0.02719 0.00010 0.00234 0.00075 0.00309 -0.02410 D4 1.97338 -0.00016 0.00051 -0.00102 -0.00052 1.97286 D5 -1.93047 -0.00005 0.00045 -0.00041 0.00005 -1.93042 D6 0.02729 -0.00010 -0.00235 -0.00076 -0.00311 0.02418 D7 1.96966 -0.00001 -0.00290 -0.00064 -0.00355 1.96611 D8 -1.92890 -0.00012 -0.00173 -0.00083 -0.00255 -1.93146 D9 0.02729 -0.00010 -0.00235 -0.00076 -0.00311 0.02418 D10 -1.96510 0.00002 0.00010 0.00073 0.00084 -1.96427 D11 1.92470 0.00012 0.00178 0.00061 0.00237 1.92708 D12 -0.02710 0.00010 0.00233 0.00075 0.00308 -0.02403 Item Value Threshold Converged? Maximum Force 0.000929 0.000450 NO RMS Force 0.000205 0.000300 YES Maximum Displacement 0.011227 0.001800 NO RMS Displacement 0.003163 0.001200 NO Predicted change in Energy=-1.558094D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.271228 -0.028104 -0.004430 2 13 0 2.974086 -0.027932 0.008664 3 17 0 -1.313290 -1.844289 0.007381 4 17 0 4.012448 -1.845818 0.004760 5 35 0 4.064599 1.968024 0.004915 6 35 0 -1.365246 1.966647 -0.006345 7 17 0 1.347642 -0.053679 -1.622780 8 17 0 1.350150 -0.057796 1.631406 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245341 0.000000 3 Cl 2.093934 4.656259 0.000000 4 Cl 4.653392 2.093543 5.325739 0.000000 5 Br 4.773260 2.274438 6.592073 3.814198 0.000000 6 Br 2.275063 4.775811 3.811315 6.592011 5.429857 7 Cl 2.289203 2.303821 3.597815 3.600256 3.757462 8 Cl 2.303413 2.295942 3.594848 3.595946 3.757346 6 7 8 6 Br 0.000000 7 Cl 3.748912 0.000000 8 Cl 3.762178 3.254189 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 1.621073 0.469082 -0.005102 2 13 0 -1.624259 0.469366 0.002269 3 17 0 2.663356 2.285159 0.003331 4 17 0 -2.662370 2.287368 -0.008687 5 35 0 -2.715032 -1.526451 0.002329 6 35 0 2.714825 -1.525808 0.000641 7 17 0 0.005061 0.490217 -1.626371 8 17 0 -0.003184 0.503682 1.627780 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5340884 0.2544004 0.1972223 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.3209138692 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4228. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.53D-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 0.000584 0.000031 -0.000005 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) = -2352.41623865 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4228. 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 -0.000436584 -0.000019253 0.000998130 2 13 -0.000366747 -0.000069107 -0.000140525 3 17 0.000045938 -0.000032053 -0.000105582 4 17 0.000013314 -0.000005435 -0.000051146 5 35 0.000067367 -0.000036044 -0.000007216 6 35 -0.000003326 -0.000041120 0.000063271 7 17 0.000920966 -0.000026714 -0.000389762 8 17 -0.000240928 0.000229726 -0.000367169 ------------------------------------------------------------------- Cartesian Forces: Max 0.000998130 RMS 0.000330493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000876909 RMS 0.000198866 Search for a local minimum. Step number 36 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 DE= -3.23D-06 DEPred=-1.56D-06 R= 2.07D+00 TightC=F SS= 1.41D+00 RLast= 1.16D-02 DXNew= 3.8800D+00 3.4924D-02 Trust test= 2.07D+00 RLast= 1.16D-02 DXMaxT set to 2.31D+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 1 Eigenvalues --- 0.00436 0.03585 0.05823 0.06079 0.08241 Eigenvalues --- 0.09478 0.10727 0.14177 0.16648 0.17157 Eigenvalues --- 0.18333 0.19589 0.19849 0.20729 0.21673 Eigenvalues --- 0.23184 0.92109 15.44080 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-1.63059044D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.29400 -1.87153 0.40137 0.21698 -0.04082 Iteration 1 RMS(Cart)= 0.00372259 RMS(Int)= 0.00000585 Iteration 2 RMS(Cart)= 0.00000616 RMS(Int)= 0.00000226 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95696 0.00000 -0.00009 -0.00003 -0.00012 3.95684 R2 4.29925 -0.00003 0.00037 -0.00037 0.00000 4.29924 R3 4.32597 0.00088 0.00124 0.00036 0.00160 4.32757 R4 4.35282 -0.00041 -0.00142 -0.00002 -0.00144 4.35138 R5 3.95622 0.00001 -0.00004 0.00002 -0.00002 3.95621 R6 4.29807 0.00000 0.00010 0.00031 0.00040 4.29847 R7 4.35359 -0.00037 -0.00107 0.00002 -0.00105 4.35254 R8 4.33870 -0.00001 0.00046 0.00004 0.00050 4.33920 A1 2.11903 0.00003 0.00085 -0.00004 0.00082 2.11985 A2 1.92434 -0.00016 0.00164 -0.00020 0.00144 1.92578 A3 1.91252 0.00014 -0.00074 0.00002 -0.00072 1.91180 A4 1.92758 0.00013 -0.00248 0.00004 -0.00244 1.92514 A5 1.92878 -0.00006 0.00059 0.00019 0.00078 1.92956 A6 1.57493 -0.00013 -0.00015 0.00001 -0.00014 1.57479 A7 2.12257 -0.00009 -0.00082 -0.00016 -0.00098 2.12159 A8 1.91679 -0.00007 0.00207 -0.00017 0.00190 1.91869 A9 1.91860 0.00007 -0.00012 0.00002 -0.00009 1.91851 A10 1.92531 0.00002 -0.00036 0.00002 -0.00034 1.92497 A11 1.93019 0.00004 -0.00046 0.00028 -0.00019 1.93001 A12 1.57182 0.00007 -0.00005 0.00008 0.00002 1.57184 A13 1.56930 -0.00008 0.00004 -0.00006 -0.00002 1.56928 A14 1.56656 0.00014 0.00030 0.00003 0.00032 1.56688 D1 -1.96181 -0.00002 0.00335 0.00127 0.00462 -1.95719 D2 1.93161 -0.00004 0.00293 0.00148 0.00440 1.93602 D3 -0.02410 0.00006 0.00274 0.00126 0.00400 -0.02010 D4 1.97286 -0.00025 -0.00116 -0.00148 -0.00264 1.97022 D5 -1.93042 -0.00014 -0.00011 -0.00134 -0.00145 -1.93187 D6 0.02418 -0.00006 -0.00275 -0.00127 -0.00402 0.02016 D7 1.96611 0.00003 -0.00261 -0.00124 -0.00384 1.96226 D8 -1.93146 -0.00014 -0.00218 -0.00160 -0.00378 -1.93523 D9 0.02418 -0.00006 -0.00276 -0.00127 -0.00402 0.02016 D10 -1.96427 0.00010 0.00054 0.00140 0.00194 -1.96233 D11 1.92708 0.00011 0.00225 0.00135 0.00360 1.93067 D12 -0.02403 0.00005 0.00272 0.00126 0.00398 -0.02004 Item Value Threshold Converged? Maximum Force 0.000877 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.011602 0.001800 NO RMS Displacement 0.003722 0.001200 NO Predicted change in Energy=-1.304297D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.271793 -0.028269 -0.003804 2 13 0 2.973693 -0.028063 0.007832 3 17 0 -1.309545 -1.846838 0.009378 4 17 0 4.009434 -1.847437 0.004731 5 35 0 4.069143 1.965434 0.005795 6 35 0 -1.368877 1.964793 -0.008190 7 17 0 1.347428 -0.047539 -1.623090 8 17 0 1.349678 -0.055028 1.630918 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245507 0.000000 3 Cl 2.093872 4.653394 0.000000 4 Cl 4.651704 2.093535 5.318981 0.000000 5 Br 4.776888 2.274653 6.592701 3.813339 0.000000 6 Br 2.275062 4.778038 3.812133 6.592382 5.438038 7 Cl 2.290051 2.303264 3.600268 3.602182 3.756735 8 Cl 2.302650 2.296206 3.593249 3.596042 3.757497 6 7 8 6 Br 0.000000 7 Cl 3.746424 0.000000 8 Cl 3.762564 3.254018 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 1.621764 0.468751 -0.004466 2 13 0 -1.623739 0.469029 0.000875 3 17 0 2.659748 2.287216 0.004036 4 17 0 -2.659212 2.288519 -0.010931 5 35 0 -2.719466 -1.524314 0.004049 6 35 0 2.718570 -1.524461 0.000611 7 17 0 0.005690 0.482282 -1.626950 8 17 0 -0.002870 0.501747 1.626998 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5344827 0.2541135 0.1971003 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.3445443219 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4227. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.53D-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 0.000374 0.000011 0.000029 Ang= 0.04 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) = -2352.41624196 A.U. after 7 cycles NFock= 7 Conv=0.67D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4227. 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 -0.000389131 0.000061303 0.000902708 2 13 -0.000301040 0.000044898 -0.000099583 3 17 0.000041427 -0.000030264 -0.000143795 4 17 -0.000028382 -0.000024954 -0.000077656 5 35 0.000042016 -0.000061095 -0.000006477 6 35 -0.000040368 -0.000053878 0.000095736 7 17 0.000868083 -0.000151155 -0.000363050 8 17 -0.000192605 0.000215146 -0.000307884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000902708 RMS 0.000303385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000812229 RMS 0.000196768 Search for a local minimum. Step number 37 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 DE= -3.31D-06 DEPred=-1.30D-06 R= 2.54D+00 TightC=F SS= 1.41D+00 RLast= 1.34D-02 DXNew= 3.8800D+00 4.0320D-02 Trust test= 2.54D+00 RLast= 1.34D-02 DXMaxT set to 2.31D+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 Eigenvalues --- 0.00363 0.03419 0.05758 0.06004 0.07198 Eigenvalues --- 0.09492 0.10542 0.13657 0.16288 0.17131 Eigenvalues --- 0.18334 0.19355 0.19845 0.20521 0.22154 Eigenvalues --- 0.22950 0.60806 15.43712 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-2.10448495D-06. DidBck=F Rises=F RFO-DIIS coefs: 4.65829 -4.68409 -0.69177 3.15801 -1.44044 Iteration 1 RMS(Cart)= 0.00985236 RMS(Int)= 0.00003246 Iteration 2 RMS(Cart)= 0.00003713 RMS(Int)= 0.00000491 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000491 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95684 0.00000 -0.00028 0.00011 -0.00017 3.95668 R2 4.29924 -0.00003 -0.00051 0.00050 -0.00001 4.29923 R3 4.32757 0.00081 0.00485 -0.00023 0.00462 4.33219 R4 4.35138 -0.00034 -0.00270 -0.00073 -0.00343 4.34795 R5 3.95621 0.00001 0.00001 0.00005 0.00007 3.95627 R6 4.29847 -0.00003 0.00043 -0.00039 0.00004 4.29851 R7 4.35254 -0.00035 -0.00166 -0.00073 -0.00239 4.35015 R8 4.33920 -0.00002 0.00159 -0.00010 0.00149 4.34069 A1 2.11985 -0.00002 0.00180 -0.00009 0.00171 2.12156 A2 1.92578 -0.00024 -0.00014 -0.00039 -0.00054 1.92524 A3 1.91180 0.00017 0.00044 -0.00003 0.00041 1.91221 A4 1.92514 0.00024 -0.00284 0.00045 -0.00239 1.92275 A5 1.92956 -0.00006 0.00076 -0.00009 0.00068 1.93024 A6 1.57479 -0.00011 -0.00073 0.00024 -0.00051 1.57428 A7 2.12159 -0.00003 -0.00244 0.00029 -0.00215 2.11945 A8 1.91869 -0.00017 0.00218 -0.00027 0.00191 1.92060 A9 1.91851 0.00005 0.00072 -0.00037 0.00035 1.91886 A10 1.92497 0.00005 -0.00010 0.00023 0.00013 1.92509 A11 1.93001 0.00006 0.00058 -0.00012 0.00046 1.93046 A12 1.57184 0.00008 -0.00022 0.00020 -0.00003 1.57182 A13 1.56928 -0.00008 0.00011 -0.00017 -0.00007 1.56921 A14 1.56688 0.00011 0.00110 -0.00020 0.00089 1.56776 D1 -1.95719 -0.00008 0.00728 0.00182 0.00910 -1.94809 D2 1.93602 -0.00006 0.00753 0.00189 0.00942 1.94543 D3 -0.02010 0.00001 0.00744 0.00182 0.00926 -0.01084 D4 1.97022 -0.00029 -0.00784 -0.00216 -0.01001 1.96021 D5 -1.93187 -0.00022 -0.00422 -0.00240 -0.00662 -1.93848 D6 0.02016 -0.00002 -0.00747 -0.00183 -0.00930 0.01087 D7 1.96226 0.00004 -0.00647 -0.00218 -0.00865 1.95361 D8 -1.93523 -0.00012 -0.00799 -0.00181 -0.00980 -1.94503 D9 0.02016 -0.00002 -0.00747 -0.00183 -0.00930 0.01086 D10 -1.96233 0.00016 0.00505 0.00208 0.00713 -1.95519 D11 1.93067 0.00010 0.00729 0.00213 0.00942 1.94009 D12 -0.02004 0.00001 0.00740 0.00182 0.00922 -0.01082 Item Value Threshold Converged? Maximum Force 0.000812 0.000450 NO RMS Force 0.000197 0.000300 YES Maximum Displacement 0.024992 0.001800 NO RMS Displacement 0.009851 0.001200 NO Predicted change in Energy=-3.414147D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.273178 -0.027793 -0.001772 2 13 0 2.973033 -0.027529 0.006958 3 17 0 -1.298431 -1.853351 0.009474 4 17 0 4.000003 -1.851910 0.005015 5 35 0 4.082368 1.958299 0.005559 6 35 0 -1.380479 1.959594 -0.009128 7 17 0 1.347575 -0.035452 -1.623081 8 17 0 1.348270 -0.044804 1.630544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.246223 0.000000 3 Cl 2.093784 4.645325 0.000000 4 Cl 4.646237 2.093570 5.298436 0.000000 5 Br 4.787003 2.274673 6.594065 3.811099 0.000000 6 Br 2.275055 4.785602 3.813873 6.593735 5.462867 7 Cl 2.292497 2.301999 3.601575 3.603552 3.755875 8 Cl 2.300834 2.296995 3.592177 3.597174 3.758762 6 7 8 6 Br 0.000000 7 Cl 3.745308 0.000000 8 Cl 3.761942 3.253638 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 1.623324 0.467073 -0.002567 2 13 0 -1.622898 0.466945 -0.000012 3 17 0 2.648625 2.292630 0.002976 4 17 0 -2.649791 2.291334 -0.011556 5 35 0 -2.732305 -1.518837 0.004805 6 35 0 2.730560 -1.520362 0.000515 7 17 0 0.005658 0.467984 -1.626974 8 17 0 -0.001225 0.490977 1.626576 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5355952 0.2532370 0.1967159 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.4390410171 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4229. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.52D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000222 -0.000046 0.000006 Ang= 0.03 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41625111 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4229. 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 -0.000241589 0.000156166 0.000567269 2 13 -0.000225631 0.000122522 -0.000105229 3 17 0.000008024 -0.000014196 -0.000139349 4 17 -0.000093984 -0.000059913 -0.000070680 5 35 0.000010770 -0.000017585 0.000021475 6 35 -0.000081580 -0.000086395 0.000126923 7 17 0.000679515 -0.000260097 -0.000240547 8 17 -0.000055524 0.000159499 -0.000159862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000679515 RMS 0.000222775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000590120 RMS 0.000172342 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 DE= -9.15D-06 DEPred=-3.41D-06 R= 2.68D+00 TightC=F SS= 1.41D+00 RLast= 3.21D-02 DXNew= 3.8800D+00 9.6271D-02 Trust test= 2.68D+00 RLast= 3.21D-02 DXMaxT set to 2.31D+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 Eigenvalues --- 0.00262 0.03325 0.05110 0.06070 0.07368 Eigenvalues --- 0.09575 0.10962 0.12970 0.15879 0.17138 Eigenvalues --- 0.18334 0.18901 0.19726 0.19845 0.21800 Eigenvalues --- 0.23713 0.34897 15.43582 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-2.42463051D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.54125 -4.32944 -0.38747 3.92801 -1.75234 Iteration 1 RMS(Cart)= 0.01754435 RMS(Int)= 0.00010103 Iteration 2 RMS(Cart)= 0.00011250 RMS(Int)= 0.00001502 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001502 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95668 0.00001 -0.00010 0.00012 0.00003 3.95670 R2 4.29923 -0.00004 -0.00068 -0.00007 -0.00075 4.29848 R3 4.33219 0.00059 0.00771 0.00001 0.00772 4.33991 R4 4.34795 -0.00017 -0.00461 -0.00093 -0.00555 4.34240 R5 3.95627 0.00001 0.00024 0.00008 0.00032 3.95659 R6 4.29851 -0.00001 -0.00057 0.00064 0.00007 4.29858 R7 4.35015 -0.00031 -0.00298 -0.00086 -0.00384 4.34631 R8 4.34069 -0.00005 0.00229 -0.00004 0.00225 4.34294 A1 2.12156 -0.00010 0.00128 -0.00008 0.00119 2.12275 A2 1.92524 -0.00025 -0.00489 -0.00026 -0.00515 1.92009 A3 1.91221 0.00014 0.00215 0.00025 0.00241 1.91462 A4 1.92275 0.00034 0.00069 0.00071 0.00141 1.92415 A5 1.93024 -0.00005 0.00087 -0.00076 0.00012 1.93036 A6 1.57428 -0.00007 -0.00069 0.00024 -0.00049 1.57379 A7 2.11945 0.00009 -0.00175 0.00057 -0.00119 2.11826 A8 1.92060 -0.00025 -0.00128 0.00015 -0.00110 1.91950 A9 1.91886 -0.00005 0.00030 -0.00058 -0.00028 1.91858 A10 1.92509 0.00008 0.00107 0.00052 0.00158 1.92668 A11 1.93046 0.00001 0.00206 -0.00100 0.00107 1.93153 A12 1.57182 0.00011 0.00018 0.00023 0.00038 1.57219 A13 1.56921 -0.00008 -0.00044 -0.00023 -0.00071 1.56850 A14 1.56776 0.00003 0.00118 -0.00020 0.00093 1.56870 D1 -1.94809 -0.00013 0.01116 0.00082 0.01198 -1.93611 D2 1.94543 -0.00006 0.01327 0.00052 0.01378 1.95921 D3 -0.01084 -0.00004 0.01248 0.00114 0.01363 0.00278 D4 1.96021 -0.00024 -0.01771 -0.00130 -0.01901 1.94120 D5 -1.93848 -0.00030 -0.01311 -0.00188 -0.01499 -1.95347 D6 0.01087 0.00004 -0.01252 -0.00114 -0.01365 -0.00279 D7 1.95361 -0.00001 -0.01230 -0.00166 -0.01395 1.93966 D8 -1.94503 -0.00004 -0.01496 -0.00023 -0.01518 -1.96022 D9 0.01086 0.00004 -0.01252 -0.00114 -0.01364 -0.00278 D10 -1.95519 0.00019 0.01369 0.00097 0.01468 -1.94051 D11 1.94009 0.00010 0.01398 0.00164 0.01563 1.95572 D12 -0.01082 -0.00004 0.01244 0.00114 0.01360 0.00278 Item Value Threshold Converged? Maximum Force 0.000590 0.000450 NO RMS Force 0.000172 0.000300 YES Maximum Displacement 0.042940 0.001800 NO RMS Displacement 0.017543 0.001200 NO Predicted change in Energy=-5.109338D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.274103 -0.025627 0.001395 2 13 0 2.972405 -0.025411 0.006361 3 17 0 -1.277634 -1.863262 0.005107 4 17 0 3.980055 -1.860724 0.006138 5 35 0 4.105090 1.947231 0.003409 6 35 0 -1.402353 1.949486 -0.006274 7 17 0 1.349242 -0.019884 -1.623107 8 17 0 1.346459 -0.024755 1.630541 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.246511 0.000000 3 Cl 2.093798 4.630392 0.000000 4 Cl 4.633083 2.093737 5.257690 0.000000 5 Br 4.803072 2.274709 6.594966 3.810008 0.000000 6 Br 2.274660 4.799883 3.814804 6.594556 5.507452 7 Cl 2.296582 2.299969 3.598555 3.600599 3.756301 8 Cl 2.297898 2.298186 3.592771 3.597957 3.761162 6 7 8 6 Br 0.000000 7 Cl 3.750179 0.000000 8 Cl 3.759356 3.253653 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 1.624351 0.462572 0.000188 2 13 0 -1.622160 0.462314 0.000764 3 17 0 2.627852 2.300227 -0.000562 4 17 0 -2.629834 2.297600 -0.006635 5 35 0 -2.754815 -1.510346 0.002526 6 35 0 2.752636 -1.512535 0.000299 7 17 0 0.003206 0.451657 -1.626482 8 17 0 0.001587 0.466831 1.627135 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5374316 0.2517471 0.1960611 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.7313462753 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.50D-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= 1.000000 -0.000487 -0.000151 0.000003 Ang= -0.06 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) = -2352.41626293 A.U. after 9 cycles NFock= 9 Conv=0.85D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000046863 0.000055724 -0.000014740 2 13 -0.000123514 0.000077561 -0.000183187 3 17 -0.000052684 0.000013669 -0.000048303 4 17 -0.000091150 -0.000049736 0.000000819 5 35 -0.000049558 0.000006138 0.000070246 6 35 -0.000098882 -0.000032036 0.000100472 7 17 0.000301049 -0.000165942 0.000011757 8 17 0.000161601 0.000094623 0.000062936 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301049 RMS 0.000104500 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000256279 RMS 0.000106368 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 DE= -1.18D-05 DEPred=-5.11D-06 R= 2.31D+00 TightC=F SS= 1.41D+00 RLast= 5.20D-02 DXNew= 3.8800D+00 1.5594D-01 Trust test= 2.31D+00 RLast= 5.20D-02 DXMaxT set to 2.31D+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 Eigenvalues --- 0.00239 0.03367 0.04629 0.05948 0.07719 Eigenvalues --- 0.09595 0.10910 0.11950 0.15147 0.16651 Eigenvalues --- 0.17146 0.18334 0.19072 0.19855 0.21175 Eigenvalues --- 0.23464 0.26787 15.43528 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-7.96679986D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.80541 -1.66289 0.61480 0.66513 -0.42245 Iteration 1 RMS(Cart)= 0.00718867 RMS(Int)= 0.00001985 Iteration 2 RMS(Cart)= 0.00001928 RMS(Int)= 0.00000920 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000920 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95670 0.00001 0.00015 0.00003 0.00018 3.95689 R2 4.29848 0.00002 -0.00042 0.00049 0.00006 4.29855 R3 4.33991 0.00018 0.00241 -0.00023 0.00219 4.34210 R4 4.34240 0.00010 -0.00179 0.00026 -0.00153 4.34087 R5 3.95659 0.00000 0.00018 -0.00003 0.00015 3.95674 R6 4.29858 -0.00002 -0.00002 -0.00039 -0.00041 4.29817 R7 4.34631 -0.00021 -0.00125 0.00017 -0.00108 4.34523 R8 4.34294 -0.00009 0.00054 -0.00034 0.00021 4.34315 A1 2.12275 -0.00016 -0.00048 -0.00041 -0.00089 2.12187 A2 1.92009 -0.00006 -0.00292 0.00018 -0.00275 1.91734 A3 1.91462 0.00008 0.00106 0.00043 0.00148 1.91610 A4 1.92415 0.00026 0.00244 0.00063 0.00306 1.92721 A5 1.93036 -0.00005 -0.00004 -0.00064 -0.00068 1.92968 A6 1.57379 -0.00003 0.00008 -0.00006 0.00004 1.57384 A7 2.11826 0.00015 0.00101 -0.00009 0.00093 2.11918 A8 1.91950 -0.00011 -0.00209 0.00038 -0.00172 1.91778 A9 1.91858 -0.00011 -0.00082 0.00002 -0.00079 1.91779 A10 1.92668 0.00008 0.00098 0.00041 0.00139 1.92806 A11 1.93153 -0.00013 0.00030 -0.00069 -0.00039 1.93114 A12 1.57219 0.00011 0.00039 -0.00002 0.00039 1.57259 A13 1.56850 -0.00004 -0.00058 0.00003 -0.00052 1.56797 A14 1.56870 -0.00004 -0.00002 0.00004 0.00004 1.56874 D1 -1.93611 -0.00009 0.00262 0.00081 0.00342 -1.93269 D2 1.95921 -0.00005 0.00374 0.00064 0.00439 1.96359 D3 0.00278 -0.00002 0.00337 0.00126 0.00463 0.00742 D4 1.94120 -0.00004 -0.00631 -0.00104 -0.00735 1.93385 D5 -1.95347 -0.00023 -0.00603 -0.00182 -0.00785 -1.96132 D6 -0.00279 0.00002 -0.00336 -0.00127 -0.00463 -0.00742 D7 1.93966 -0.00007 -0.00438 -0.00119 -0.00557 1.93409 D8 -1.96022 0.00011 -0.00399 -0.00058 -0.00458 -1.96480 D9 -0.00278 0.00002 -0.00336 -0.00126 -0.00463 -0.00741 D10 -1.94051 0.00007 0.00559 0.00086 0.00644 -1.93408 D11 1.95572 0.00009 0.00464 0.00159 0.00623 1.96195 D12 0.00278 -0.00002 0.00338 0.00126 0.00463 0.00741 Item Value Threshold Converged? Maximum Force 0.000256 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.017887 0.001800 NO RMS Displacement 0.007189 0.001200 NO Predicted change in Energy=-4.122964D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.273509 -0.024402 0.001763 2 13 0 2.972564 -0.024260 0.005888 3 17 0 -1.269351 -1.866329 0.002463 4 17 0 3.970879 -1.864760 0.007283 5 35 0 4.113370 1.943445 0.002871 6 35 0 -1.411818 1.944978 -0.003109 7 17 0 1.350420 -0.015805 -1.623777 8 17 0 1.346606 -0.015814 1.630187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.246076 0.000000 3 Cl 2.093895 4.624616 0.000000 4 Cl 4.626206 2.093818 5.240232 0.000000 5 Br 4.808028 2.274492 6.594548 3.810873 0.000000 6 Br 2.274693 4.806328 3.813973 6.594516 5.525191 7 Cl 2.297738 2.299398 3.596150 3.598026 3.757464 8 Cl 2.297088 2.298295 3.594041 3.597114 3.760563 6 7 8 6 Br 0.000000 7 Cl 3.755156 0.000000 8 Cl 3.757827 3.253966 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 1.623591 0.460440 0.000357 2 13 0 -1.622485 0.460131 0.001114 3 17 0 2.619336 2.302419 -0.001351 4 17 0 -2.620896 2.300577 -0.001967 5 35 0 -2.763184 -1.507638 0.000590 6 35 0 2.762007 -1.508884 0.000346 7 17 0 0.001350 0.448718 -1.626848 8 17 0 0.001787 0.454807 1.627113 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5381350 0.2511818 0.1958169 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.8933210610 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.49D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000569 -0.000060 -0.000048 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) = -2352.41626570 A.U. after 7 cycles NFock= 7 Conv=0.83D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000069221 -0.000010303 -0.000147355 2 13 -0.000115772 -0.000033208 -0.000187672 3 17 -0.000051268 0.000023108 -0.000003273 4 17 -0.000037803 -0.000020746 0.000019884 5 35 -0.000029919 0.000040239 0.000055352 6 35 -0.000035987 -0.000028502 0.000042528 7 17 0.000160452 -0.000035598 0.000099753 8 17 0.000179517 0.000065011 0.000120784 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187672 RMS 0.000086425 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000166384 RMS 0.000066860 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 DE= -2.77D-06 DEPred=-4.12D-07 R= 6.71D+00 TightC=F SS= 1.41D+00 RLast= 2.00D-02 DXNew= 3.8800D+00 6.0040D-02 Trust test= 6.71D+00 RLast= 2.00D-02 DXMaxT set to 2.31D+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 Eigenvalues --- 0.00284 0.03255 0.03910 0.05853 0.07843 Eigenvalues --- 0.08638 0.09777 0.10410 0.13224 0.15893 Eigenvalues --- 0.17144 0.18333 0.18485 0.19383 0.19881 Eigenvalues --- 0.21581 0.24172 15.41016 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-2.59134630D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.94422 -1.18397 -0.06582 0.94610 -0.64053 Iteration 1 RMS(Cart)= 0.00171708 RMS(Int)= 0.00000385 Iteration 2 RMS(Cart)= 0.00000161 RMS(Int)= 0.00000354 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000354 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95689 0.00000 0.00014 -0.00004 0.00010 3.95699 R2 4.29855 -0.00001 0.00024 -0.00034 -0.00010 4.29844 R3 4.34210 0.00005 -0.00017 0.00013 -0.00004 4.34205 R4 4.34087 0.00017 0.00001 -0.00001 0.00000 4.34087 R5 3.95674 0.00000 0.00004 -0.00001 0.00003 3.95677 R6 4.29817 0.00002 -0.00016 0.00036 0.00021 4.29837 R7 4.34523 -0.00016 -0.00004 -0.00002 -0.00006 4.34517 R8 4.34315 -0.00005 -0.00048 0.00024 -0.00024 4.34291 A1 2.12187 -0.00010 -0.00112 -0.00013 -0.00125 2.12062 A2 1.91734 0.00004 -0.00027 -0.00004 -0.00031 1.91703 A3 1.91610 0.00005 0.00024 0.00052 0.00076 1.91686 A4 1.92721 0.00010 0.00172 0.00011 0.00183 1.92904 A5 1.92968 -0.00003 -0.00038 -0.00034 -0.00072 1.92896 A6 1.57384 -0.00003 0.00022 -0.00011 0.00012 1.57395 A7 2.11918 0.00009 0.00119 -0.00007 0.00112 2.12030 A8 1.91778 0.00000 -0.00072 0.00022 -0.00050 1.91728 A9 1.91779 -0.00006 -0.00085 0.00023 -0.00063 1.91716 A10 1.92806 0.00003 0.00067 0.00013 0.00081 1.92887 A11 1.93114 -0.00014 -0.00089 -0.00039 -0.00128 1.92986 A12 1.57259 0.00007 0.00030 -0.00014 0.00017 1.57276 A13 1.56797 0.00001 -0.00031 0.00014 -0.00017 1.56781 A14 1.56874 -0.00004 -0.00026 0.00011 -0.00014 1.56860 D1 -1.93269 -0.00004 0.00054 -0.00056 -0.00003 -1.93272 D2 1.96359 -0.00003 0.00078 -0.00045 0.00034 1.96393 D3 0.00742 0.00001 0.00084 -0.00006 0.00078 0.00820 D4 1.93385 0.00003 -0.00101 0.00004 -0.00097 1.93288 D5 -1.96132 -0.00009 -0.00273 0.00004 -0.00269 -1.96401 D6 -0.00742 -0.00001 -0.00084 0.00006 -0.00078 -0.00820 D7 1.93409 -0.00005 -0.00174 0.00028 -0.00146 1.93263 D8 -1.96480 0.00010 -0.00011 0.00051 0.00040 -1.96440 D9 -0.00741 -0.00001 -0.00084 0.00006 -0.00078 -0.00820 D10 -1.93408 0.00000 0.00162 -0.00027 0.00134 -1.93273 D11 1.96195 0.00005 0.00156 -0.00003 0.00153 1.96348 D12 0.00741 0.00001 0.00085 -0.00006 0.00078 0.00820 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000067 0.000300 YES Maximum Displacement 0.004571 0.001800 NO RMS Displacement 0.001717 0.001200 NO Predicted change in Energy=-2.255184D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.272811 -0.024145 0.001176 2 13 0 2.972952 -0.024099 0.005123 3 17 0 -1.268385 -1.866277 0.001945 4 17 0 3.968707 -1.866002 0.008109 5 35 0 4.114352 1.943391 0.003593 6 35 0 -1.413863 1.943588 -0.001370 7 17 0 1.350881 -0.016007 -1.624570 8 17 0 1.347328 -0.013395 1.629563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245766 0.000000 3 Cl 2.093948 4.624129 0.000000 4 Cl 4.624171 2.093834 5.237095 0.000000 5 Br 4.808161 2.274602 6.594500 3.812178 0.000000 6 Br 2.274639 4.807908 3.812643 6.594325 5.528218 7 Cl 2.297715 2.299365 3.595777 3.597378 3.758581 8 Cl 2.297087 2.298168 3.595034 3.596233 3.758884 6 7 8 6 Br 0.000000 7 Cl 3.757473 0.000000 8 Cl 3.756847 3.254136 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 1.622794 0.459862 -0.000242 2 13 0 -1.622972 0.459950 0.000490 3 17 0 2.618442 2.301954 -0.000455 4 17 0 -2.618653 2.301895 0.000520 5 35 0 -2.764451 -1.507494 -0.000067 6 35 0 2.763767 -1.507918 0.000447 7 17 0 0.000713 0.450051 -1.627586 8 17 0 0.001042 0.450917 1.626550 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5382534 0.2510898 0.1957796 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.9280814712 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.48D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000327 0.000003 0.000007 Ang= -0.04 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) = -2352.41626636 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000118880 -0.000043932 -0.000091224 2 13 -0.000108521 -0.000023794 -0.000127772 3 17 -0.000019428 0.000013029 -0.000001859 4 17 -0.000003996 0.000003523 -0.000000716 5 35 -0.000025650 -0.000004897 0.000013084 6 35 -0.000010102 0.000006613 -0.000001029 7 17 0.000148591 0.000015350 0.000099368 8 17 0.000137986 0.000034108 0.000110149 ------------------------------------------------------------------- Cartesian Forces: Max 0.000148591 RMS 0.000070462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157368 RMS 0.000043613 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 DE= -6.68D-07 DEPred=-2.26D-07 R= 2.96D+00 Trust test= 2.96D+00 RLast= 5.26D-03 DXMaxT set to 2.31D+00 ITU= 0 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 Eigenvalues --- 0.00261 0.03272 0.04263 0.05782 0.06449 Eigenvalues --- 0.08374 0.09747 0.10321 0.12171 0.13199 Eigenvalues --- 0.15754 0.17147 0.18333 0.19253 0.19967 Eigenvalues --- 0.21306 0.23942 15.33312 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda=-3.98578953D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.18251 -0.03133 -0.30869 0.32869 -0.17117 Iteration 1 RMS(Cart)= 0.00027818 RMS(Int)= 0.00000268 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000268 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95699 0.00000 0.00001 -0.00002 -0.00001 3.95698 R2 4.29844 0.00001 0.00011 0.00003 0.00014 4.29858 R3 4.34205 0.00003 -0.00010 0.00007 -0.00003 4.34202 R4 4.34087 0.00015 0.00005 0.00001 0.00006 4.34093 R5 3.95677 0.00000 -0.00001 -0.00003 -0.00004 3.95673 R6 4.29837 -0.00002 -0.00003 -0.00010 -0.00013 4.29824 R7 4.34517 -0.00016 0.00002 -0.00001 0.00001 4.34518 R8 4.34291 -0.00001 -0.00011 0.00013 0.00002 4.34293 A1 2.12062 -0.00003 -0.00026 -0.00007 -0.00032 2.12029 A2 1.91703 0.00003 0.00025 -0.00002 0.00023 1.91726 A3 1.91686 0.00004 0.00005 0.00019 0.00025 1.91710 A4 1.92904 0.00000 0.00017 -0.00006 0.00011 1.92915 A5 1.92896 0.00000 -0.00014 -0.00001 -0.00015 1.92881 A6 1.57395 -0.00004 0.00002 -0.00002 -0.00001 1.57394 A7 2.12030 0.00002 0.00016 0.00010 0.00026 2.12057 A8 1.91728 0.00000 0.00015 -0.00003 0.00012 1.91740 A9 1.91716 0.00001 -0.00013 0.00012 -0.00001 1.91715 A10 1.92887 -0.00001 0.00013 -0.00005 0.00008 1.92895 A11 1.92986 -0.00005 -0.00038 -0.00014 -0.00052 1.92934 A12 1.57276 0.00004 0.00003 -0.00003 -0.00001 1.57275 A13 1.56781 0.00003 -0.00001 0.00003 0.00002 1.56783 A14 1.56860 -0.00003 -0.00001 0.00002 -0.00001 1.56859 D1 -1.93272 -0.00001 0.00018 -0.00023 -0.00004 -1.93277 D2 1.96393 0.00000 0.00017 -0.00006 0.00010 1.96403 D3 0.00820 0.00002 0.00028 -0.00003 0.00025 0.00845 D4 1.93288 0.00001 -0.00001 0.00004 0.00003 1.93291 D5 -1.96401 0.00000 -0.00045 0.00011 -0.00034 -1.96435 D6 -0.00820 -0.00002 -0.00028 0.00003 -0.00025 -0.00845 D7 1.93263 0.00001 -0.00039 0.00014 -0.00025 1.93238 D8 -1.96440 0.00003 0.00010 0.00020 0.00030 -1.96409 D9 -0.00820 -0.00002 -0.00028 0.00003 -0.00025 -0.00845 D10 -1.93273 0.00000 0.00013 0.00000 0.00013 -1.93261 D11 1.96348 0.00001 0.00037 -0.00012 0.00025 1.96373 D12 0.00820 0.00002 0.00028 -0.00003 0.00025 0.00845 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.000708 0.001800 YES RMS Displacement 0.000278 0.001200 YES Predicted change in Energy=-3.710831D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.0939 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2746 -DE/DX = 0.0 ! ! R3 R(1,7) 2.2977 -DE/DX = 0.0 ! ! R4 R(1,8) 2.2971 -DE/DX = 0.0002 ! ! R5 R(2,4) 2.0938 -DE/DX = 0.0 ! ! R6 R(2,5) 2.2746 -DE/DX = 0.0 ! ! R7 R(2,7) 2.2994 -DE/DX = -0.0002 ! ! R8 R(2,8) 2.2982 -DE/DX = 0.0 ! ! A1 A(3,1,6) 121.5025 -DE/DX = 0.0 ! ! A2 A(3,1,7) 109.8377 -DE/DX = 0.0 ! ! A3 A(3,1,8) 109.8278 -DE/DX = 0.0 ! ! A4 A(6,1,7) 110.5259 -DE/DX = 0.0 ! ! A5 A(6,1,8) 110.5211 -DE/DX = 0.0 ! ! A6 A(7,1,8) 90.1807 -DE/DX = 0.0 ! ! A7 A(4,2,5) 121.4845 -DE/DX = 0.0 ! ! A8 A(4,2,7) 109.8519 -DE/DX = 0.0 ! ! A9 A(4,2,8) 109.8454 -DE/DX = 0.0 ! ! A10 A(5,2,7) 110.5162 -DE/DX = 0.0 ! ! A11 A(5,2,8) 110.573 -DE/DX = -0.0001 ! ! A12 A(7,2,8) 90.1125 -DE/DX = 0.0 ! ! A13 A(1,7,2) 89.8288 -DE/DX = 0.0 ! ! A14 A(1,8,2) 89.8742 -DE/DX = 0.0 ! ! D1 D(3,1,7,2) -110.7368 -DE/DX = 0.0 ! ! D2 D(6,1,7,2) 112.525 -DE/DX = 0.0 ! ! D3 D(8,1,7,2) 0.4698 -DE/DX = 0.0 ! ! D4 D(3,1,8,2) 110.7458 -DE/DX = 0.0 ! ! D5 D(6,1,8,2) -112.5297 -DE/DX = 0.0 ! ! D6 D(7,1,8,2) -0.4701 -DE/DX = 0.0 ! ! D7 D(4,2,7,1) 110.7315 -DE/DX = 0.0 ! ! D8 D(5,2,7,1) -112.5516 -DE/DX = 0.0 ! ! D9 D(8,2,7,1) -0.4696 -DE/DX = 0.0 ! ! D10 D(4,2,8,1) -110.7374 -DE/DX = 0.0 ! ! D11 D(5,2,8,1) 112.4992 -DE/DX = 0.0 ! ! D12 D(7,2,8,1) 0.4697 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.272811 -0.024145 0.001176 2 13 0 2.972952 -0.024099 0.005123 3 17 0 -1.268385 -1.866277 0.001945 4 17 0 3.968707 -1.866002 0.008109 5 35 0 4.114352 1.943391 0.003593 6 35 0 -1.413863 1.943588 -0.001370 7 17 0 1.350881 -0.016007 -1.624570 8 17 0 1.347328 -0.013395 1.629563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245766 0.000000 3 Cl 2.093948 4.624129 0.000000 4 Cl 4.624171 2.093834 5.237095 0.000000 5 Br 4.808161 2.274602 6.594500 3.812178 0.000000 6 Br 2.274639 4.807908 3.812643 6.594325 5.528218 7 Cl 2.297715 2.299365 3.595777 3.597378 3.758581 8 Cl 2.297087 2.298168 3.595034 3.596233 3.758884 6 7 8 6 Br 0.000000 7 Cl 3.757473 0.000000 8 Cl 3.756847 3.254136 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 1.622794 0.459862 -0.000242 2 13 0 -1.622972 0.459950 0.000490 3 17 0 2.618442 2.301954 -0.000455 4 17 0 -2.618653 2.301895 0.000520 5 35 0 -2.764451 -1.507494 -0.000067 6 35 0 2.763767 -1.507918 0.000447 7 17 0 0.000713 0.450051 -1.627586 8 17 0 0.001042 0.450917 1.626550 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5382534 0.2510898 0.1957796 ********************************************************************** 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 -- -101.59188-101.59174-101.53731-101.53716 -56.16358 Alpha occ. eigenvalues -- -56.16337 -9.52760 -9.52744 -9.47106 -9.47091 Alpha occ. eigenvalues -- -7.28559 -7.28544 -7.28471 -7.28456 -7.28127 Alpha occ. eigenvalues -- -7.28112 -7.23068 -7.23054 -7.22602 -7.22587 Alpha occ. eigenvalues -- -7.22580 -7.22566 -4.25140 -4.25122 -2.80540 Alpha occ. eigenvalues -- -2.80521 -2.80459 -2.80441 -2.80289 -2.80271 Alpha occ. eigenvalues -- -0.91067 -0.88775 -0.83718 -0.83562 -0.78018 Alpha occ. eigenvalues -- -0.77943 -0.51124 -0.50845 -0.46393 -0.43578 Alpha occ. eigenvalues -- -0.42582 -0.41235 -0.41199 -0.40141 -0.38670 Alpha occ. eigenvalues -- -0.37259 -0.35482 -0.35256 -0.35062 -0.34939 Alpha occ. eigenvalues -- -0.32298 -0.32277 -0.31976 -0.31905 Alpha virt. eigenvalues -- -0.06382 -0.04769 -0.03209 0.01409 0.01952 Alpha virt. eigenvalues -- 0.02804 0.03037 0.05134 0.08362 0.11548 Alpha virt. eigenvalues -- 0.13385 0.14618 0.14935 0.17134 0.18198 Alpha virt. eigenvalues -- 0.19675 0.27898 0.32838 0.33001 0.33494 Alpha virt. eigenvalues -- 0.33673 0.34870 0.37524 0.37700 0.37835 Alpha virt. eigenvalues -- 0.40933 0.43204 0.43772 0.47852 0.47931 Alpha virt. eigenvalues -- 0.50577 0.51283 0.52099 0.53704 0.54155 Alpha virt. eigenvalues -- 0.54403 0.55275 0.55282 0.58693 0.61771 Alpha virt. eigenvalues -- 0.61975 0.63107 0.64141 0.65057 0.65096 Alpha virt. eigenvalues -- 0.66714 0.69182 0.74054 0.79897 0.80705 Alpha virt. eigenvalues -- 0.81574 0.84439 0.84532 0.85545 0.85677 Alpha virt. eigenvalues -- 0.85772 0.86031 0.89708 0.95223 0.95326 Alpha virt. eigenvalues -- 0.97357 0.97549 1.05756 1.06514 1.09203 Alpha virt. eigenvalues -- 1.14469 1.25500 1.25849 19.15909 19.51493 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.290060 -0.043755 0.420057 -0.004526 -0.002339 0.449405 2 Al -0.043755 11.289865 -0.004528 0.420055 0.449386 -0.002329 3 Cl 0.420057 -0.004528 16.823861 0.000022 -0.000003 -0.017278 4 Cl -0.004526 0.420055 0.000022 16.823471 -0.017299 -0.000003 5 Br -0.002339 0.449386 -0.000003 -0.017299 6.754970 0.000005 6 Br 0.449405 -0.002329 -0.017278 -0.000003 0.000005 6.755338 7 Cl 0.199203 0.198765 -0.018444 -0.018373 -0.018034 -0.018077 8 Cl 0.199249 0.199057 -0.018466 -0.018416 -0.018012 -0.018096 7 8 1 Al 0.199203 0.199249 2 Al 0.198765 0.199057 3 Cl -0.018444 -0.018466 4 Cl -0.018373 -0.018416 5 Br -0.018034 -0.018012 6 Br -0.018077 -0.018096 7 Cl 16.884628 -0.050093 8 Cl -0.050093 16.883546 Mulliken charges: 1 1 Al 0.492647 2 Al 0.493484 3 Cl -0.185221 4 Cl -0.184931 5 Br -0.148673 6 Br -0.148963 7 Cl -0.159574 8 Cl -0.158768 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492647 2 Al 0.493484 3 Cl -0.185221 4 Cl -0.184931 5 Br -0.148673 6 Br -0.148963 7 Cl -0.159574 8 Cl -0.158768 Electronic spatial extent (au): = 2830.3011 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0100 Y= 0.1632 Z= 0.0044 Tot= 0.1636 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.8712 YY= -114.5139 ZZ= -102.9069 XY= -0.0027 XZ= -0.0020 YZ= 0.0026 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4405 YY= -3.0833 ZZ= 8.5238 XY= -0.0027 XZ= -0.0020 YZ= 0.0026 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0933 YYY= -115.0398 ZZZ= 0.0328 XYY= -0.0523 XXY= -37.8087 XXZ= 0.0030 XZZ= -0.0163 YZZ= -32.7065 YYZ= 0.0063 XYZ= 0.0029 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3099.2380 YYYY= -1427.2970 ZZZZ= -521.2799 XXXY= -0.0027 XXXZ= 0.0574 YYYX= -0.0427 YYYZ= -0.0148 ZZZX= 0.0464 ZZZY= -0.0020 XXYY= -767.8785 XXZZ= -573.0249 YYZZ= -330.3515 XXYZ= -0.0002 YYXZ= 0.0329 ZZXY= -0.0040 N-N= 8.259280814712D+02 E-N=-7.235283102983D+03 KE= 2.329923181818D+03 1\1\GINC-CX1-29-9-2\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\27-Jan-2014\ 0\\# opt b3lyp/gen geom=connectivity gfinput pseudo=read\\Al2Cl4Br2 C2 v Optimisation\\0,1\Al,-0.272811105,-0.0241453749,0.0011758756\Al,2.97 29522321,-0.0240992917,0.0051233679\Cl,-1.2683851195,-1.8662772425,0.0 019452457\Cl,3.9687065867,-1.866001643,0.0081088045\Br,4.1143524485,1. 9433905554,0.0035933704\Br,-1.4138631286,1.9435879051,-0.0013695615\Cl ,1.3508812903,-0.0160069585,-1.6245702812\Cl,1.3473277153,-0.01339472, 1.6295630285\\Version=ES64L-G09RevD.01\State=1-A\HF=-2352.4162664\RMSD =3.599e-09\RMSF=7.046e-05\Dipole=0.0039326,-0.0642229,0.0017993\Quadru pole=-4.0449034,-2.2923222,6.3372256,-0.0020532,-0.008809,0.0073125\PG =C01 [X(Al2Br2Cl4)]\\@ THERE IS NO CURE FOR BIRTH AND DEATH SAVE TO ENJOY THE INTERVAL. -- GEORGE SANTAYANA Job cpu time: 0 days 0 hours 26 minutes 5.3 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 27 14:49:15 2014.