Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/88957/Gau-10219.inp" -scrdir="/home/scan-user-1/run/88957/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 10220. 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 3-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6626661.cx1b/rwf ----------------------------------------------------------------- # opt=maxcycle=50 b3lyp/gen geom=connectivity gfinput pseudo=read ----------------------------------------------------------------- 1/6=50,14=-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; 1/6=50,14=-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; 1/6=50,14=-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; -------------- Al2Br2Cl4_CN_1 -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl -0.75341 -0.90689 -0.93472 Cl -0.30495 -0.39532 1.81191 Cl 2.40997 3.05965 -1.3854 Br -0.19174 2.01242 -0.08147 Al 1.71198 2.16198 -0.04204 Al 0.10302 0.14452 0.18718 Br 2.53696 3.158 1.9678 Cl 1.98493 0.27291 -0.11289 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.76 estimate D2E/DX2 ! ! R2 R(2,6) 1.76 estimate D2E/DX2 ! ! R3 R(3,5) 1.76 estimate D2E/DX2 ! ! R4 R(4,5) 1.91 estimate D2E/DX2 ! ! R5 R(4,6) 1.91 estimate D2E/DX2 ! ! R6 R(5,7) 2.39 estimate D2E/DX2 ! ! R7 R(5,8) 1.91 estimate D2E/DX2 ! ! R8 R(6,8) 1.91 estimate D2E/DX2 ! ! A1 A(5,4,6) 85.4033 estimate D2E/DX2 ! ! A2 A(3,5,4) 114.8006 estimate D2E/DX2 ! ! A3 A(3,5,7) 107.0029 estimate D2E/DX2 ! ! A4 A(3,5,8) 114.8006 estimate D2E/DX2 ! ! A5 A(4,5,7) 113.2061 estimate D2E/DX2 ! ! A6 A(4,5,8) 93.6819 estimate D2E/DX2 ! ! A7 A(7,5,8) 113.2061 estimate D2E/DX2 ! ! A8 A(1,6,2) 107.0029 estimate D2E/DX2 ! ! A9 A(1,6,4) 114.8006 estimate D2E/DX2 ! ! A10 A(1,6,8) 114.8006 estimate D2E/DX2 ! ! A11 A(2,6,4) 113.2061 estimate D2E/DX2 ! ! A12 A(2,6,8) 113.2061 estimate D2E/DX2 ! ! A13 A(4,6,8) 93.6819 estimate D2E/DX2 ! ! A14 A(5,8,6) 85.4033 estimate D2E/DX2 ! ! D1 D(6,4,5,3) 129.7474 estimate D2E/DX2 ! ! D2 D(6,4,5,7) -106.9821 estimate D2E/DX2 ! ! D3 D(6,4,5,8) 10.2246 estimate D2E/DX2 ! ! D4 D(5,4,6,1) -129.7474 estimate D2E/DX2 ! ! D5 D(5,4,6,2) 106.9821 estimate D2E/DX2 ! ! D6 D(5,4,6,8) -10.2246 estimate D2E/DX2 ! ! D7 D(3,5,8,6) -129.7474 estimate D2E/DX2 ! ! D8 D(4,5,8,6) -10.2246 estimate D2E/DX2 ! ! D9 D(7,5,8,6) 106.9821 estimate D2E/DX2 ! ! D10 D(1,6,8,5) 129.7474 estimate D2E/DX2 ! ! D11 D(2,6,8,5) -106.9821 estimate D2E/DX2 ! ! D12 D(4,6,8,5) 10.2246 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 50 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.753411 -0.906886 -0.934723 2 17 0 -0.304952 -0.395321 1.811909 3 17 0 2.409969 3.059647 -1.385400 4 35 0 -0.191744 2.012416 -0.081473 5 13 0 1.711982 2.161984 -0.042040 6 13 0 0.103019 0.144520 0.187184 7 35 0 2.536959 3.157998 1.967804 8 17 0 1.984925 0.272915 -0.112886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 2.829629 0.000000 3 Cl 5.093473 5.434187 0.000000 4 Br 3.092867 3.065112 3.092867 0.000000 5 Al 4.036460 3.747661 1.760000 1.910000 0.000000 6 Al 1.760000 1.760000 4.036460 1.910000 2.590651 7 Br 5.981176 4.552673 3.357048 3.599682 2.390000 8 Cl 3.092867 3.065112 3.092867 2.786529 1.910000 6 7 8 6 Al 0.000000 7 Br 4.263299 0.000000 8 Cl 1.910000 3.599682 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 3.176083 0.552242 0.273790 2 17 0 1.889090 -1.955987 0.030403 3 17 0 -1.660147 2.150282 0.298458 4 35 0 0.456016 0.460319 -1.195433 5 13 0 -0.859220 0.587286 0.183746 6 13 0 1.600591 -0.225512 0.171199 7 35 0 -2.575664 -1.066003 0.003304 8 17 0 0.392024 0.223810 1.580303 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7999307 0.3570234 0.3095353 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 17 No pseudopotential on this center. 2 17 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 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 5 13 No pseudopotential on this center. 6 13 No pseudopotential on this center. 7 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 8 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 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 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 **** 5 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 **** 6 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 **** 7 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 8 0 S 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 940.0249442765 Hartrees. Warning! Br atom 4 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= 4382. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.84D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=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) = -2351.92577073 A.U. after 12 cycles NFock= 12 Conv=0.95D-08 -V/T= 2.0074 ********************************************************************** 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 -- -101.59179-101.52586-101.51307-101.50643 -56.09432 Alpha occ. eigenvalues -- -56.06082 -9.54157 -9.47041 -9.45811 -9.45164 Alpha occ. eigenvalues -- -7.29784 -7.29756 -7.29443 -7.22848 -7.22478 Alpha occ. eigenvalues -- -7.22445 -7.21601 -7.21266 -7.21205 -7.20953 Alpha occ. eigenvalues -- -7.20614 -7.20559 -4.21919 -4.20031 -2.77453 Alpha occ. eigenvalues -- -2.77087 -2.76726 -2.75450 -2.75048 -2.75003 Alpha occ. eigenvalues -- -0.99864 -0.91748 -0.88127 -0.86863 -0.84224 Alpha occ. eigenvalues -- -0.73051 -0.55841 -0.55756 -0.51994 -0.49477 Alpha occ. eigenvalues -- -0.45146 -0.43802 -0.42758 -0.41905 -0.40134 Alpha occ. eigenvalues -- -0.38767 -0.38504 -0.37363 -0.36339 -0.34506 Alpha occ. eigenvalues -- -0.32613 -0.32019 -0.28073 -0.27573 Alpha virt. eigenvalues -- 0.00778 0.03945 0.04203 0.04970 0.05461 Alpha virt. eigenvalues -- 0.07171 0.08140 0.08875 0.11251 0.13541 Alpha virt. eigenvalues -- 0.13742 0.16374 0.17535 0.20664 0.21589 Alpha virt. eigenvalues -- 0.24358 0.26688 0.28704 0.28907 0.30247 Alpha virt. eigenvalues -- 0.31118 0.32419 0.33436 0.36336 0.36786 Alpha virt. eigenvalues -- 0.40790 0.43679 0.46491 0.47293 0.49494 Alpha virt. eigenvalues -- 0.49702 0.50847 0.53701 0.55941 0.57016 Alpha virt. eigenvalues -- 0.58246 0.60196 0.60717 0.62737 0.65028 Alpha virt. eigenvalues -- 0.66153 0.67304 0.68671 0.71664 0.74815 Alpha virt. eigenvalues -- 0.80314 0.80865 0.82196 0.83779 0.84543 Alpha virt. eigenvalues -- 0.84848 0.87891 0.91386 0.91911 0.95069 Alpha virt. eigenvalues -- 0.95472 0.98643 1.02004 1.06459 1.08683 Alpha virt. eigenvalues -- 1.12287 1.14529 1.23103 1.24835 1.31404 Alpha virt. eigenvalues -- 1.45702 1.50854 1.55775 19.34125 20.13202 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.606601 -0.096837 0.000145 -0.048463 -0.010834 0.553230 2 Cl -0.096837 16.604723 -0.000099 -0.052926 -0.011356 0.559238 3 Cl 0.000145 -0.000099 16.547160 -0.049710 0.546386 -0.014095 4 Br -0.048463 -0.052926 -0.049710 6.026781 0.353671 0.330128 5 Al -0.010834 -0.011356 0.546386 0.353671 11.917790 -0.219563 6 Al 0.553230 0.559238 -0.014095 0.330128 -0.219563 11.993810 7 Br -0.000035 -0.000311 -0.048542 -0.030034 0.446955 -0.011626 8 Cl -0.040695 -0.042622 -0.041269 -0.118455 0.278926 0.297818 7 8 1 Cl -0.000035 -0.040695 2 Cl -0.000311 -0.042622 3 Cl -0.048542 -0.041269 4 Br -0.030034 -0.118455 5 Al 0.446955 0.278926 6 Al -0.011626 0.297818 7 Br 6.937587 -0.022283 8 Cl -0.022283 16.352064 Mulliken charges: 1 1 Cl 0.036887 2 Cl 0.040189 3 Cl 0.060024 4 Br 0.589008 5 Al -0.301974 6 Al -0.488939 7 Br -0.271711 8 Cl 0.336517 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.036887 2 Cl 0.040189 3 Cl 0.060024 4 Br 0.589008 5 Al -0.301974 6 Al -0.488939 7 Br -0.271711 8 Cl 0.336517 Electronic spatial extent (au): = 2355.0802 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.2739 Y= 2.4196 Z= -0.0472 Tot= 3.3208 Quadrupole moment (field-independent basis, Debye-Ang): XX= -117.2620 YY= -107.2678 ZZ= -95.9784 XY= -1.9283 XZ= -0.4543 YZ= -0.7426 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -10.4259 YY= -0.4317 ZZ= 10.8577 XY= -1.9283 XZ= -0.4543 YZ= -0.7426 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -54.8513 YYY= -12.8433 ZZZ= -37.3316 XYY= -19.4017 XXY= 1.3819 XXZ= -15.7658 XZZ= -17.0617 YZZ= -3.3700 YYZ= -14.6918 XYZ= -0.3995 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2344.9505 YYYY= -947.5973 ZZZZ= -422.6250 XXXY= 72.3787 XXXZ= -22.7060 YYYX= 95.4801 YYYZ= -19.4774 ZZZX= -17.9237 ZZZY= -19.6883 XXYY= -544.8203 XXZZ= -439.8128 YYZZ= -229.3595 XXYZ= -7.5748 YYXZ= -5.5066 ZZXY= 27.2593 N-N= 9.400249442765D+02 E-N=-7.467608710046D+03 KE= 2.334618460585D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4382. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.121010073 -0.151809229 -0.185324859 2 17 -0.051281116 -0.073179719 0.254554877 3 17 0.100830793 0.125354738 -0.195066000 4 35 -0.297835428 0.244329936 -0.036534992 5 13 0.139540317 0.054036022 0.195126983 6 13 0.051404907 -0.050965569 -0.005640162 7 35 -0.005405653 -0.008275374 -0.002555915 8 17 0.183756253 -0.139490805 -0.024559931 ------------------------------------------------------------------- Cartesian Forces: Max 0.297835428 RMS 0.141149511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.269322050 RMS 0.108321155 Search for a local minimum. Step number 1 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.06037 0.08882 0.12061 0.16687 0.17088 Eigenvalues --- 0.17153 0.17368 0.17468 0.17609 0.18113 Eigenvalues --- 0.25000 0.29688 0.30086 0.44983 0.46030 Eigenvalues --- 0.87115 0.87115 0.87115 RFO step: Lambda=-4.14035638D-01 EMin= 6.03668078D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.443 Iteration 1 RMS(Cart)= 0.05614357 RMS(Int)= 0.00025981 Iteration 2 RMS(Cart)= 0.00036354 RMS(Int)= 0.00014660 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00014660 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32592 0.26771 0.00000 0.09219 0.09219 3.41811 R2 3.32592 0.26932 0.00000 0.09275 0.09275 3.41866 R3 3.32592 0.25281 0.00000 0.08706 0.08706 3.41298 R4 3.60938 0.25354 0.00000 0.15509 0.15521 3.76459 R5 3.60938 0.26373 0.00000 0.16193 0.16209 3.77147 R6 4.51645 -0.00746 0.00000 -0.00657 -0.00657 4.50988 R7 3.60938 0.15897 0.00000 0.07968 0.07952 3.68890 R8 3.60938 0.16832 0.00000 0.08478 0.08466 3.69403 A1 1.49057 -0.02378 0.00000 -0.01859 -0.01803 1.47254 A2 2.00365 0.00303 0.00000 0.00283 0.00288 2.00653 A3 1.86755 0.00995 0.00000 0.00727 0.00727 1.87482 A4 2.00365 -0.00170 0.00000 -0.00092 -0.00094 2.00271 A5 1.97582 -0.00558 0.00000 -0.00422 -0.00425 1.97157 A6 1.63506 0.00308 0.00000 0.00141 0.00135 1.63640 A7 1.97582 -0.01085 0.00000 -0.00793 -0.00789 1.96793 A8 1.86755 0.02689 0.00000 0.02006 0.02006 1.88762 A9 2.00365 -0.00497 0.00000 -0.00386 -0.00387 1.99978 A10 2.00365 -0.00880 0.00000 -0.00681 -0.00688 1.99677 A11 1.97582 -0.00363 0.00000 -0.00256 -0.00263 1.97319 A12 1.97582 -0.01243 0.00000 -0.00891 -0.00889 1.96693 A13 1.63506 -0.00269 0.00000 -0.00212 -0.00209 1.63296 A14 1.49057 0.02479 0.00000 0.02042 0.01989 1.51046 D1 2.26452 -0.00481 0.00000 -0.00390 -0.00386 2.26066 D2 -1.86719 0.00666 0.00000 0.00486 0.00491 -1.86228 D3 0.17845 -0.00561 0.00000 -0.00458 -0.00451 0.17394 D4 -2.26452 0.01947 0.00000 0.01522 0.01515 -2.24937 D5 1.86719 -0.01031 0.00000 -0.00700 -0.00703 1.86016 D6 -0.17845 0.00615 0.00000 0.00488 0.00480 -0.17366 D7 -2.26452 -0.00312 0.00000 -0.00246 -0.00240 -2.26692 D8 -0.17845 0.00155 0.00000 0.00129 0.00137 -0.17708 D9 1.86719 -0.00633 0.00000 -0.00506 -0.00501 1.86218 D10 2.26452 -0.01233 0.00000 -0.00961 -0.00962 2.25490 D11 -1.86719 0.00699 0.00000 0.00491 0.00483 -1.86236 D12 0.17845 -0.00213 0.00000 -0.00168 -0.00174 0.17672 Item Value Threshold Converged? Maximum Force 0.269322 0.000450 NO RMS Force 0.108321 0.000300 NO Maximum Displacement 0.115707 0.001800 NO RMS Displacement 0.056017 0.001200 NO Predicted change in Energy=-1.614314D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.781022 -0.968115 -0.975417 2 17 0 -0.324715 -0.440954 1.870152 3 17 0 2.469663 3.107682 -1.420446 4 35 0 -0.247900 2.061387 -0.083355 5 13 0 1.739118 2.197876 -0.041879 6 13 0 0.076494 0.111925 0.195003 7 35 0 2.563506 3.172814 1.974399 8 17 0 2.001604 0.264657 -0.108081 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 2.929740 0.000000 3 Cl 5.232316 5.588327 0.000000 4 Br 3.202792 3.175499 3.204325 0.000000 5 Al 4.152842 3.857291 1.806070 1.992133 0.000000 6 Al 1.808785 1.809079 4.160709 1.995774 2.677989 7 Br 6.085604 4.627310 3.396767 3.656997 2.386524 8 Cl 3.164650 3.134174 3.166097 2.879083 1.952080 6 7 8 6 Al 0.000000 7 Br 4.326721 0.000000 8 Cl 1.954798 3.620750 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 3.242792 0.613279 0.316900 2 17 0 1.951616 -2.000799 0.029084 3 17 0 -1.751753 2.172433 0.343078 4 35 0 0.455730 0.488037 -1.256148 5 13 0 -0.908084 0.582606 0.192872 6 13 0 1.645459 -0.224151 0.179279 7 35 0 -2.587526 -1.102209 0.002158 8 17 0 0.382461 0.205448 1.608096 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7559898 0.3420420 0.2976862 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 915.5929154843 Hartrees. Warning! Br atom 4 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= 699 LenP2D= 4342. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 2.13D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.004223 0.000591 -0.006272 Ang= -0.87 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) = -2352.08419302 A.U. after 12 cycles NFock= 12 Conv=0.74D-08 -V/T= 2.0079 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 699 LenP2D= 4342. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.089171755 -0.114065741 -0.142951847 2 17 -0.036961639 -0.054129466 0.193261603 3 17 0.077623977 0.094310618 -0.151680918 4 35 -0.211010035 0.171764260 -0.025607197 5 13 0.093885465 0.047848921 0.154419852 6 13 0.028045877 -0.027712892 -0.003810105 7 35 -0.006054363 -0.008400273 -0.004166595 8 17 0.143642474 -0.109615427 -0.019464793 ------------------------------------------------------------------- Cartesian Forces: Max 0.211010035 RMS 0.105143905 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.203694437 RMS 0.080851482 Search for a local minimum. Step number 2 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.58D-01 DEPred=-1.61D-01 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0254D-01 Trust test= 9.81D-01 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09204187 RMS(Int)= 0.02776546 Iteration 2 RMS(Cart)= 0.02696903 RMS(Int)= 0.00082319 Iteration 3 RMS(Cart)= 0.00028331 RMS(Int)= 0.00080896 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00080896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.41811 0.20288 0.18438 0.00000 0.18438 3.60249 R2 3.41866 0.20369 0.18549 0.00000 0.18549 3.60416 R3 3.41298 0.19469 0.17412 0.00000 0.17412 3.58710 R4 3.76459 0.17988 0.31042 0.00000 0.31101 4.07559 R5 3.77147 0.18572 0.32418 0.00000 0.32501 4.09648 R6 4.50988 -0.00904 -0.01314 0.00000 -0.01314 4.49674 R7 3.68890 0.12501 0.15904 0.00000 0.15817 3.84707 R8 3.69403 0.13174 0.16931 0.00000 0.16867 3.86270 A1 1.47254 -0.01153 -0.03607 0.00000 -0.03294 1.43960 A2 2.00653 0.00095 0.00577 0.00000 0.00607 2.01260 A3 1.87482 0.01077 0.01453 0.00000 0.01452 1.88934 A4 2.00271 -0.00198 -0.00189 0.00000 -0.00200 2.00071 A5 1.97157 -0.00492 -0.00851 0.00000 -0.00871 1.96285 A6 1.63640 0.00102 0.00269 0.00000 0.00231 1.63871 A7 1.96793 -0.00816 -0.01579 0.00000 -0.01557 1.95236 A8 1.88762 0.02218 0.04013 0.00000 0.04014 1.92775 A9 1.99978 -0.00484 -0.00774 0.00000 -0.00779 1.99198 A10 1.99677 -0.00715 -0.01375 0.00000 -0.01414 1.98264 A11 1.97319 -0.00401 -0.00526 0.00000 -0.00565 1.96754 A12 1.96693 -0.00861 -0.01778 0.00000 -0.01769 1.94924 A13 1.63296 -0.00242 -0.00419 0.00000 -0.00409 1.62887 A14 1.51046 0.01389 0.03977 0.00000 0.03688 1.54734 D1 2.26066 -0.00492 -0.00772 0.00000 -0.00754 2.25312 D2 -1.86228 0.00651 0.00982 0.00000 0.01008 -1.85220 D3 0.17394 -0.00354 -0.00903 0.00000 -0.00864 0.16530 D4 -2.24937 0.01500 0.03030 0.00000 0.02995 -2.21942 D5 1.86016 -0.00814 -0.01406 0.00000 -0.01423 1.84593 D6 -0.17366 0.00389 0.00959 0.00000 0.00914 -0.16452 D7 -2.26692 0.00053 -0.00480 0.00000 -0.00447 -2.27139 D8 -0.17708 0.00153 0.00274 0.00000 0.00315 -0.17393 D9 1.86218 -0.00581 -0.01002 0.00000 -0.00978 1.85240 D10 2.25490 -0.01103 -0.01924 0.00000 -0.01928 2.23562 D11 -1.86236 0.00630 0.00967 0.00000 0.00927 -1.85309 D12 0.17672 -0.00183 -0.00347 0.00000 -0.00379 0.17293 Item Value Threshold Converged? Maximum Force 0.203694 0.000450 NO RMS Force 0.080851 0.000300 NO Maximum Displacement 0.225233 0.001800 NO RMS Displacement 0.110987 0.001200 NO Predicted change in Energy=-1.756141D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.834447 -1.087303 -1.058581 2 17 0 -0.361444 -0.530196 1.987493 3 17 0 2.588113 3.201315 -1.490575 4 35 0 -0.360799 2.159461 -0.085604 5 13 0 1.792723 2.268108 -0.041546 6 13 0 0.023732 0.046780 0.210897 7 35 0 2.614678 3.201597 1.987087 8 17 0 2.034192 0.247510 -0.098796 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.132518 0.000000 3 Cl 5.503888 5.892455 0.000000 4 Br 3.422354 3.395878 3.428627 0.000000 5 Al 4.381229 4.072830 1.898211 2.156711 0.000000 6 Al 1.906356 1.907238 4.407057 2.167763 2.850852 7 Br 6.290249 4.773215 3.477763 3.773004 2.379572 8 Cl 3.306358 3.270551 3.311925 3.064590 2.035781 6 7 8 6 Al 0.000000 7 Br 4.452047 0.000000 8 Cl 2.044053 3.662581 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 3.370470 0.734523 0.405349 2 17 0 2.073143 -2.091213 0.024780 3 17 0 -1.931317 2.212032 0.433944 4 35 0 0.455187 0.544795 -1.377244 5 13 0 -1.003406 0.571124 0.211219 6 13 0 1.734854 -0.222001 0.195548 7 35 0 -2.610443 -1.170920 -0.001094 8 17 0 0.365654 0.166763 1.662623 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6777648 0.3147409 0.2761255 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 870.8306733937 Hartrees. Warning! Br atom 4 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= 697 LenP2D= 4290. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 2.91D-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= 0.999898 -0.008284 0.001143 -0.011575 Ang= -1.64 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) = -2352.28288608 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0087 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 697 LenP2D= 4290. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.043676008 -0.057680150 -0.077997976 2 17 -0.017056091 -0.026050581 0.101466683 3 17 0.041463559 0.048323292 -0.085416058 4 35 -0.095475590 0.076178574 -0.011530142 5 13 0.040489549 0.039442854 0.092588892 6 13 -0.001252240 -0.007337454 0.000035874 7 35 -0.007108939 -0.008498403 -0.007079261 8 17 0.082615759 -0.064378132 -0.012068013 ------------------------------------------------------------------- Cartesian Forces: Max 0.101466683 RMS 0.054809123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.106334100 RMS 0.041952510 Search for a local minimum. Step number 3 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.200 exceeds DXMaxT= 0.505 scaled by 0.841 Quartic linear search produced a step of 1.68181. Iteration 1 RMS(Cart)= 0.10040774 RMS(Int)= 0.08786420 Iteration 2 RMS(Cart)= 0.06763208 RMS(Int)= 0.02917782 Iteration 3 RMS(Cart)= 0.02736303 RMS(Int)= 0.00204956 Iteration 4 RMS(Cart)= 0.00023345 RMS(Int)= 0.00204588 Iteration 5 RMS(Cart)= 0.00000015 RMS(Int)= 0.00204588 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.60249 0.10592 0.31009 0.00000 0.31009 3.91258 R2 3.60416 0.10584 0.31196 0.00000 0.31196 3.91612 R3 3.58710 0.10633 0.29284 0.00000 0.29284 3.87994 R4 4.07559 0.08234 0.52305 0.00000 0.52435 4.59994 R5 4.09648 0.08346 0.54661 0.00000 0.54851 4.64499 R6 4.49674 -0.01182 -0.02209 0.00000 -0.02209 4.47465 R7 3.84707 0.07420 0.26601 0.00000 0.26397 4.11104 R8 3.86270 0.07675 0.28367 0.00000 0.28213 4.14483 A1 1.43960 0.00177 -0.05539 0.00000 -0.04725 1.39235 A2 2.01260 -0.00186 0.01021 0.00000 0.01102 2.02362 A3 1.88934 0.01159 0.02442 0.00000 0.02438 1.91372 A4 2.00071 -0.00241 -0.00336 0.00000 -0.00359 1.99711 A5 1.96285 -0.00366 -0.01465 0.00000 -0.01516 1.94769 A6 1.63871 -0.00203 0.00388 0.00000 0.00267 1.64138 A7 1.95236 -0.00423 -0.02618 0.00000 -0.02562 1.92674 A8 1.92775 0.01519 0.06750 0.00000 0.06750 1.99525 A9 1.99198 -0.00436 -0.01311 0.00000 -0.01330 1.97869 A10 1.98264 -0.00458 -0.02378 0.00000 -0.02478 1.95786 A11 1.96754 -0.00376 -0.00950 0.00000 -0.01051 1.95703 A12 1.94924 -0.00338 -0.02975 0.00000 -0.02950 1.91974 A13 1.62887 -0.00279 -0.00689 0.00000 -0.00684 1.62203 A14 1.54734 0.00336 0.06203 0.00000 0.05486 1.60220 D1 2.25312 -0.00558 -0.01267 0.00000 -0.01224 2.24088 D2 -1.85220 0.00576 0.01695 0.00000 0.01762 -1.83458 D3 0.16530 -0.00096 -0.01453 0.00000 -0.01353 0.15177 D4 -2.21942 0.00907 0.05036 0.00000 0.04946 -2.16996 D5 1.84593 -0.00506 -0.02394 0.00000 -0.02437 1.82156 D6 -0.16452 0.00106 0.01536 0.00000 0.01418 -0.15035 D7 -2.27139 0.00503 -0.00752 0.00000 -0.00665 -2.27804 D8 -0.17393 0.00090 0.00531 0.00000 0.00632 -0.16761 D9 1.85240 -0.00529 -0.01645 0.00000 -0.01587 1.83653 D10 2.23562 -0.00870 -0.03243 0.00000 -0.03248 2.20314 D11 -1.85309 0.00542 0.01558 0.00000 0.01457 -1.83852 D12 0.17293 -0.00092 -0.00638 0.00000 -0.00715 0.16577 Item Value Threshold Converged? Maximum Force 0.106334 0.000450 NO RMS Force 0.041953 0.000300 NO Maximum Displacement 0.377113 0.001800 NO RMS Displacement 0.183903 0.001200 NO Predicted change in Energy=-4.120554D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.918841 -1.278644 -1.203706 2 17 0 -0.415768 -0.674546 2.187053 3 17 0 2.785073 3.351980 -1.608669 4 35 0 -0.552072 2.324204 -0.085175 5 13 0 1.881019 2.382189 -0.040958 6 13 0 -0.064560 -0.063162 0.238367 7 35 0 2.695005 3.248349 2.006980 8 17 0 2.086890 0.216902 -0.083518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.480698 0.000000 3 Cl 5.943538 6.392637 0.000000 4 Br 3.790269 3.764850 3.809711 0.000000 5 Al 4.753199 4.425257 2.053174 2.434184 0.000000 6 Al 2.070450 2.072321 4.816134 2.458020 3.137363 7 Br 6.622843 5.009835 3.618255 3.971734 2.367881 8 Cl 3.539194 3.494778 3.555595 3.377106 2.175468 6 7 8 6 Al 0.000000 7 Br 4.659324 0.000000 8 Cl 2.193350 3.732245 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 3.569195 0.935595 0.561092 2 17 0 2.268060 -2.245790 0.012367 3 17 0 -2.223424 2.266123 0.591177 4 35 0 0.454723 0.644273 -1.579313 5 13 0 -1.157294 0.546544 0.241978 6 13 0 1.884889 -0.220149 0.223259 7 35 0 -2.647090 -1.276639 -0.009752 8 17 0 0.343470 0.096408 1.751199 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5698919 0.2756548 0.2452312 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 805.7935646050 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4155. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.07D-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= 0.999762 -0.013525 0.001882 -0.017001 Ang= -2.50 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.39900149 A.U. after 13 cycles NFock= 13 Conv=0.58D-08 -V/T= 2.0095 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4155. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.002512210 -0.002387480 -0.010341229 2 17 -0.000414788 0.000790938 0.009994914 3 17 0.002919122 0.003690358 -0.016965352 4 35 -0.003589991 0.001155480 -0.001130174 5 13 0.010644276 0.030407928 0.029520360 6 13 -0.018946310 -0.007083696 0.004760907 7 35 -0.008347788 -0.008262453 -0.010936971 8 17 0.020247690 -0.018311074 -0.004902455 ------------------------------------------------------------------- Cartesian Forces: Max 0.030407928 RMS 0.012769076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022634932 RMS 0.008122247 Search for a local minimum. Step number 4 out of a maximum of 50 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 --- 0.05955 0.08860 0.12417 0.16579 0.16851 Eigenvalues --- 0.17021 0.17102 0.17531 0.17736 0.18353 Eigenvalues --- 0.19121 0.25006 0.29904 0.41217 0.45843 Eigenvalues --- 0.65499 0.87115 0.87115 RFO step: Lambda=-7.51581387D-03 EMin= 5.95458219D-02 Quartic linear search produced a step of 0.26645. Iteration 1 RMS(Cart)= 0.05761778 RMS(Int)= 0.00137195 Iteration 2 RMS(Cart)= 0.00160049 RMS(Int)= 0.00046396 Iteration 3 RMS(Cart)= 0.00000174 RMS(Int)= 0.00046396 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00046396 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.91258 0.00965 0.08262 -0.00809 0.07453 3.98712 R2 3.91612 0.00923 0.08312 -0.00861 0.07452 3.99063 R3 3.87994 0.01598 0.07803 0.00035 0.07837 3.95831 R4 4.59994 0.00530 0.13971 -0.00579 0.13413 4.73407 R5 4.64499 0.00393 0.14615 -0.01211 0.13426 4.77925 R6 4.47465 -0.01535 -0.00589 -0.17466 -0.18055 4.29409 R7 4.11104 0.02263 0.07033 0.03445 0.10454 4.21558 R8 4.14483 0.02095 0.07517 0.02860 0.10353 4.24836 A1 1.39235 0.00780 -0.01259 0.03138 0.02027 1.41262 A2 2.02362 -0.00405 0.00293 -0.02800 -0.02567 1.99794 A3 1.91372 0.01153 0.00650 0.06831 0.07485 1.98857 A4 1.99711 -0.00268 -0.00096 -0.01819 -0.02003 1.97708 A5 1.94769 -0.00224 -0.00404 -0.01098 -0.01539 1.93230 A6 1.64138 -0.00486 0.00071 -0.02728 -0.02708 1.61430 A7 1.92674 -0.00034 -0.00683 0.00101 -0.00619 1.92055 A8 1.99525 0.00818 0.01798 0.04483 0.06280 2.05805 A9 1.97869 -0.00349 -0.00354 -0.02055 -0.02458 1.95411 A10 1.95786 -0.00184 -0.00660 -0.00878 -0.01614 1.94172 A11 1.95703 -0.00237 -0.00280 -0.01268 -0.01581 1.94122 A12 1.91974 0.00101 -0.00786 0.00721 -0.00103 1.91871 A13 1.62203 -0.00397 -0.00182 -0.02375 -0.02591 1.59612 A14 1.60220 0.00080 0.01462 0.01898 0.03300 1.63519 D1 2.24088 -0.00666 -0.00326 -0.04568 -0.04823 2.19265 D2 -1.83458 0.00404 0.00470 0.01631 0.02070 -1.81388 D3 0.15177 0.00085 -0.00360 0.00200 -0.00166 0.15011 D4 -2.16996 0.00406 0.01318 0.02495 0.03751 -2.13245 D5 1.82156 -0.00219 -0.00649 -0.00826 -0.01446 1.80710 D6 -0.15035 -0.00093 0.00378 -0.00232 0.00149 -0.14885 D7 -2.27804 0.00793 -0.00177 0.05270 0.05053 -2.22751 D8 -0.16761 -0.00047 0.00168 -0.00167 0.00035 -0.16726 D9 1.83653 -0.00516 -0.00423 -0.02551 -0.02943 1.80711 D10 2.20314 -0.00574 -0.00865 -0.03460 -0.04294 2.16020 D11 -1.83852 0.00457 0.00388 0.02424 0.02788 -1.81064 D12 0.16577 0.00053 -0.00191 0.00199 -0.00021 0.16556 Item Value Threshold Converged? Maximum Force 0.022635 0.000450 NO RMS Force 0.008122 0.000300 NO Maximum Displacement 0.140998 0.001800 NO RMS Displacement 0.057515 0.001200 NO Predicted change in Energy=-4.154629D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.925537 -1.286684 -1.278319 2 17 0 -0.443102 -0.702256 2.258492 3 17 0 2.803532 3.373121 -1.674844 4 35 0 -0.567717 2.350893 -0.062122 5 13 0 1.935489 2.437366 -0.013997 6 13 0 -0.090194 -0.111441 0.262022 7 35 0 2.673950 3.232284 1.982574 8 17 0 2.110328 0.213988 -0.063432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.617089 0.000000 3 Cl 5.981385 6.528435 0.000000 4 Br 3.852160 3.836991 3.874422 0.000000 5 Al 4.863387 4.547431 2.094647 2.505161 0.000000 6 Al 2.109892 2.111753 4.926182 2.529068 3.267415 7 Br 6.634064 5.027201 3.662421 3.932688 2.272337 8 Cl 3.597839 3.570832 3.613489 3.426119 2.230790 6 7 8 6 Al 0.000000 7 Br 4.667043 0.000000 8 Cl 2.248138 3.689704 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 3.569798 1.079266 0.559256 2 17 0 2.333939 -2.280838 0.043810 3 17 0 -2.284973 2.303442 0.563888 4 35 0 0.428161 0.604671 -1.618821 5 13 0 -1.249735 0.511700 0.239095 6 13 0 1.935575 -0.216170 0.238626 7 35 0 -2.597376 -1.304087 0.014828 8 17 0 0.322801 0.112109 1.770069 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5490157 0.2726597 0.2415784 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.9292414236 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 689 LenP2D= 4121. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.04D-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= 0.999910 0.010152 -0.000195 -0.008750 Ang= 1.54 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) = -2352.40723995 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 689 LenP2D= 4121. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.002911656 0.004693865 0.002254955 2 17 0.001437737 0.003348803 -0.004886893 3 17 -0.002840770 -0.002749291 -0.003735807 4 35 0.005376602 -0.006637479 0.000042287 5 13 0.000629707 0.016101615 0.001894073 6 13 -0.014611221 -0.004656455 0.003232856 7 35 -0.000873815 -0.000386504 0.004074708 8 17 0.007970105 -0.009714555 -0.002876179 ------------------------------------------------------------------- Cartesian Forces: Max 0.016101615 RMS 0.006013389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011315482 RMS 0.003994454 Search for a local minimum. Step number 5 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -8.24D-03 DEPred=-4.15D-03 R= 1.98D+00 TightC=F SS= 1.41D+00 RLast= 3.64D-01 DXNew= 8.4853D-01 1.0934D+00 Trust test= 1.98D+00 RLast= 3.64D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05902 0.09116 0.10511 0.13007 0.16519 Eigenvalues --- 0.16608 0.16719 0.17044 0.18161 0.18688 Eigenvalues --- 0.19060 0.25028 0.29964 0.38944 0.46018 Eigenvalues --- 0.66720 0.86995 0.87115 RFO step: Lambda=-2.23271133D-03 EMin= 5.90179511D-02 Quartic linear search produced a step of 0.13748. Iteration 1 RMS(Cart)= 0.03328075 RMS(Int)= 0.00086813 Iteration 2 RMS(Cart)= 0.00076104 RMS(Int)= 0.00028636 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00028636 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98712 -0.00541 0.01025 -0.00716 0.00309 3.99020 R2 3.99063 -0.00580 0.01024 -0.00766 0.00259 3.99322 R3 3.95831 0.00055 0.01077 0.00030 0.01107 3.96938 R4 4.73407 -0.00308 0.01844 -0.00850 0.01002 4.74409 R5 4.77925 -0.00538 0.01846 -0.01849 -0.00009 4.77916 R6 4.29409 0.00317 -0.02482 0.04598 0.02116 4.31525 R7 4.21558 0.01132 0.01437 0.02729 0.04171 4.25729 R8 4.24836 0.00830 0.01423 0.01929 0.03345 4.28182 A1 1.41262 0.00489 0.00279 0.01926 0.02234 1.43495 A2 1.99794 -0.00372 -0.00353 -0.02585 -0.03008 1.96786 A3 1.98857 0.00777 0.01029 0.04751 0.05786 2.04643 A4 1.97708 -0.00297 -0.00275 -0.01972 -0.02335 1.95374 A5 1.93230 -0.00093 -0.00212 -0.00392 -0.00614 1.92615 A6 1.61430 -0.00285 -0.00372 -0.01518 -0.01909 1.59520 A7 1.92055 0.00049 -0.00085 0.00411 0.00305 1.92359 A8 2.05805 0.00406 0.00863 0.02493 0.03353 2.09157 A9 1.95411 -0.00215 -0.00338 -0.01233 -0.01583 1.93828 A10 1.94172 -0.00141 -0.00222 -0.00666 -0.00911 1.93261 A11 1.94122 -0.00114 -0.00217 -0.00767 -0.00995 1.93127 A12 1.91871 0.00079 -0.00014 0.00355 0.00318 1.92189 A13 1.59612 -0.00157 -0.00356 -0.01073 -0.01452 1.58161 A14 1.63519 -0.00072 0.00454 0.00629 0.01103 1.64622 D1 2.19265 -0.00507 -0.00663 -0.03652 -0.04243 2.15022 D2 -1.81388 0.00174 0.00285 0.00402 0.00665 -1.80723 D3 0.15011 0.00086 -0.00023 0.00121 0.00079 0.15090 D4 -2.13245 0.00171 0.00516 0.01313 0.01811 -2.11435 D5 1.80710 -0.00100 -0.00199 -0.00370 -0.00551 1.80159 D6 -0.14885 -0.00098 0.00021 -0.00155 -0.00114 -0.14999 D7 -2.22751 0.00589 0.00695 0.04178 0.04819 -2.17932 D8 -0.16726 -0.00057 0.00005 -0.00052 -0.00024 -0.16750 D9 1.80711 -0.00266 -0.00405 -0.01023 -0.01416 1.79294 D10 2.16020 -0.00266 -0.00590 -0.01860 -0.02445 2.13575 D11 -1.81064 0.00238 0.00383 0.01290 0.01669 -1.79396 D12 0.16556 0.00066 -0.00003 0.00092 0.00066 0.16622 Item Value Threshold Converged? Maximum Force 0.011315 0.000450 NO RMS Force 0.003994 0.000300 NO Maximum Displacement 0.092092 0.001800 NO RMS Displacement 0.033328 0.001200 NO Predicted change in Energy=-1.234587D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.918674 -1.262106 -1.312962 2 17 0 -0.458293 -0.700242 2.269813 3 17 0 2.765270 3.345597 -1.723577 4 35 0 -0.548856 2.338446 -0.051679 5 13 0 1.958302 2.456455 -0.000103 6 13 0 -0.096328 -0.129168 0.267777 7 35 0 2.675063 3.248144 2.018313 8 17 0 2.120264 0.210147 -0.057207 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.655669 0.000000 3 Cl 5.913626 6.535085 0.000000 4 Br 3.832958 3.825069 3.846171 0.000000 5 Al 4.881422 4.577902 2.100508 2.510463 0.000000 6 Al 2.111524 2.113123 4.922218 2.529022 3.313414 7 Br 6.659932 5.046873 3.744246 3.937775 2.283533 8 Cl 3.602720 3.590653 3.608860 3.413779 2.252863 6 7 8 6 Al 0.000000 7 Br 4.706509 0.000000 8 Cl 2.265840 3.720888 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 3.567490 1.093231 0.522118 2 17 0 2.316823 -2.311951 0.069923 3 17 0 -2.202844 2.387129 0.515568 4 35 0 0.428516 0.558296 -1.611483 5 13 0 -1.272233 0.525069 0.234803 6 13 0 1.952160 -0.237776 0.243438 7 35 0 -2.627744 -1.301573 0.033580 8 17 0 0.326408 0.142173 1.775301 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5421632 0.2733340 0.2398006 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 788.2121721889 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 689 LenP2D= 4108. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.25D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999936 0.010042 -0.000878 0.005152 Ang= 1.30 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) = -2352.40909548 A.U. after 10 cycles NFock= 10 Conv=0.82D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 689 LenP2D= 4108. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.002952922 0.004154522 0.003820397 2 17 0.001448253 0.002616377 -0.006033251 3 17 -0.002467100 -0.002668187 -0.000071180 4 35 0.004717483 -0.005572269 0.000526736 5 13 -0.000400424 0.011886117 0.001476447 6 13 -0.011004947 -0.002205732 0.001938115 7 35 -0.001074970 -0.001078300 -0.000184374 8 17 0.005828782 -0.007132528 -0.001472890 ------------------------------------------------------------------- Cartesian Forces: Max 0.011886117 RMS 0.004634253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007529363 RMS 0.002857266 Search for a local minimum. Step number 6 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 DE= -1.86D-03 DEPred=-1.23D-03 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 1.29D-01 DXNew= 1.4270D+00 3.8835D-01 Trust test= 1.50D+00 RLast= 1.29D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05088 0.07304 0.11285 0.13525 0.15355 Eigenvalues --- 0.16373 0.16424 0.16580 0.16888 0.18510 Eigenvalues --- 0.18904 0.25304 0.29905 0.34844 0.46032 Eigenvalues --- 0.65907 0.86496 0.87116 RFO step: Lambda=-9.74529379D-04 EMin= 5.08775056D-02 Quartic linear search produced a step of 1.05644. Iteration 1 RMS(Cart)= 0.04815872 RMS(Int)= 0.00185660 Iteration 2 RMS(Cart)= 0.00161451 RMS(Int)= 0.00066710 Iteration 3 RMS(Cart)= 0.00000072 RMS(Int)= 0.00066710 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99020 -0.00623 0.00326 -0.01790 -0.01464 3.97556 R2 3.99322 -0.00668 0.00274 -0.01867 -0.01594 3.97729 R3 3.96938 -0.00202 0.01170 -0.01236 -0.00066 3.96873 R4 4.74409 -0.00326 0.01058 -0.02540 -0.01460 4.72949 R5 4.77916 -0.00516 -0.00009 -0.03417 -0.03438 4.74478 R6 4.31525 -0.00087 0.02235 -0.04599 -0.02364 4.29162 R7 4.25729 0.00753 0.04407 0.01091 0.05508 4.31237 R8 4.28182 0.00522 0.03534 0.00465 0.03978 4.32159 A1 1.43495 0.00266 0.02360 0.00701 0.03131 1.46626 A2 1.96786 -0.00217 -0.03178 -0.01145 -0.04490 1.92296 A3 2.04643 0.00414 0.06113 0.01664 0.07797 2.12440 A4 1.95374 -0.00213 -0.02466 -0.01186 -0.03852 1.91522 A5 1.92615 -0.00030 -0.00649 0.00217 -0.00449 1.92166 A6 1.59520 -0.00094 -0.02017 -0.00007 -0.02059 1.57462 A7 1.92359 0.00010 0.00322 0.00014 0.00303 1.92663 A8 2.09157 0.00208 0.03542 0.00693 0.04229 2.13387 A9 1.93828 -0.00104 -0.01672 -0.00238 -0.01918 1.91911 A10 1.93261 -0.00113 -0.00963 -0.00479 -0.01466 1.91794 A11 1.93127 -0.00067 -0.01051 -0.00279 -0.01354 1.91773 A12 1.92189 0.00012 0.00336 -0.00158 0.00134 1.92324 A13 1.58161 0.00002 -0.01534 0.00331 -0.01248 1.56913 A14 1.64622 -0.00184 0.01165 -0.00877 0.00314 1.64936 D1 2.15022 -0.00288 -0.04482 -0.01959 -0.06262 2.08760 D2 -1.80723 0.00072 0.00703 -0.00444 0.00219 -1.80504 D3 0.15090 0.00039 0.00083 -0.00393 -0.00358 0.14732 D4 -2.11435 0.00091 0.01913 0.00789 0.02684 -2.08751 D5 1.80159 -0.00045 -0.00582 0.00287 -0.00260 1.79899 D6 -0.14999 -0.00048 -0.00121 0.00368 0.00299 -0.14700 D7 -2.17932 0.00319 0.05091 0.02092 0.07037 -2.10895 D8 -0.16750 -0.00009 -0.00025 0.00572 0.00602 -0.16148 D9 1.79294 -0.00077 -0.01496 0.00806 -0.00666 1.78629 D10 2.13575 -0.00115 -0.02583 -0.00739 -0.03321 2.10255 D11 -1.79396 0.00085 0.01763 -0.00343 0.01406 -1.77990 D12 0.16622 0.00016 0.00069 -0.00536 -0.00527 0.16095 Item Value Threshold Converged? Maximum Force 0.007529 0.000450 NO RMS Force 0.002857 0.000300 NO Maximum Displacement 0.134807 0.001800 NO RMS Displacement 0.048322 0.001200 NO Predicted change in Energy=-1.124484D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.894507 -1.209252 -1.355640 2 17 0 -0.478620 -0.691120 2.269434 3 17 0 2.693933 3.289616 -1.776338 4 35 0 -0.515202 2.316478 -0.028520 5 13 0 1.981731 2.478201 0.025063 6 13 0 -0.099899 -0.141284 0.273447 7 35 0 2.670061 3.262087 2.042309 8 17 0 2.139249 0.202546 -0.039380 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.685456 0.000000 3 Cl 5.770069 6.502279 0.000000 4 Br 3.786276 3.785178 3.781589 0.000000 5 Al 4.876104 4.597295 2.100160 2.502738 0.000000 6 Al 2.103777 2.104689 4.876289 2.510828 3.355083 7 Br 6.651696 5.059013 3.818821 3.915151 2.271026 8 Cl 3.595745 3.603123 3.585345 3.393366 2.282010 6 7 8 6 Al 0.000000 7 Br 4.731224 0.000000 8 Cl 2.286889 3.738446 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 3.538243 1.109331 0.473339 2 17 0 2.290483 -2.337610 0.093501 3 17 0 -2.067937 2.474568 0.449512 4 35 0 0.424268 0.492521 -1.590297 5 13 0 -1.297429 0.533721 0.225677 6 13 0 1.961291 -0.264365 0.245170 7 35 0 -2.656149 -1.277933 0.054370 8 17 0 0.326603 0.164755 1.785790 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5403765 0.2771010 0.2405527 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 788.5906173309 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4111. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.23D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999905 0.011762 -0.001137 0.007129 Ang= 1.58 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41043050 A.U. after 11 cycles NFock= 11 Conv=0.53D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4111. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.001572242 0.001666740 0.003162924 2 17 0.000813163 0.000774023 -0.004084430 3 17 -0.000575501 -0.000929213 0.001719932 4 35 0.001692435 -0.002487606 0.000884535 5 13 -0.002967197 0.003527382 -0.002815274 6 13 -0.004821706 0.001185607 -0.000028237 7 35 0.000779326 0.000509779 0.000901098 8 17 0.003507238 -0.004246712 0.000259452 ------------------------------------------------------------------- Cartesian Forces: Max 0.004821706 RMS 0.002354908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004226057 RMS 0.001537657 Search for a local minimum. Step number 7 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 6 7 DE= -1.34D-03 DEPred=-1.12D-03 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 1.78D-01 DXNew= 1.4270D+00 5.3504D-01 Trust test= 1.19D+00 RLast= 1.78D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04517 0.08139 0.11181 0.13368 0.14026 Eigenvalues --- 0.16159 0.16202 0.16275 0.16528 0.18751 Eigenvalues --- 0.19105 0.25627 0.29893 0.33689 0.46063 Eigenvalues --- 0.63744 0.86382 0.87117 RFO step: Lambda=-2.97448275D-04 EMin= 4.51695219D-02 Quartic linear search produced a step of 0.20312. Iteration 1 RMS(Cart)= 0.01639661 RMS(Int)= 0.00013978 Iteration 2 RMS(Cart)= 0.00011389 RMS(Int)= 0.00009010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97556 -0.00389 -0.00297 -0.00999 -0.01296 3.96260 R2 3.97729 -0.00423 -0.00324 -0.01043 -0.01366 3.96362 R3 3.96873 -0.00203 -0.00013 -0.00748 -0.00761 3.96112 R4 4.72949 -0.00155 -0.00297 -0.01484 -0.01778 4.71171 R5 4.74478 -0.00285 -0.00698 -0.02000 -0.02700 4.71778 R6 4.29162 0.00122 -0.00480 0.01657 0.01177 4.30339 R7 4.31237 0.00349 0.01119 0.00340 0.01460 4.32697 R8 4.32159 0.00207 0.00808 -0.00013 0.00792 4.32951 A1 1.46626 -0.00006 0.00636 -0.00093 0.00551 1.47177 A2 1.92296 0.00014 -0.00912 0.00056 -0.00880 1.91416 A3 2.12440 -0.00034 0.01584 -0.00297 0.01290 2.13730 A4 1.91522 -0.00047 -0.00782 -0.00214 -0.01021 1.90501 A5 1.92166 0.00033 -0.00091 0.00316 0.00225 1.92391 A6 1.57462 0.00102 -0.00418 0.00535 0.00111 1.57573 A7 1.92663 -0.00031 0.00062 -0.00164 -0.00107 1.92556 A8 2.13387 -0.00044 0.00859 -0.00438 0.00420 2.13807 A9 1.91911 0.00043 -0.00390 0.00355 -0.00035 1.91876 A10 1.91794 -0.00044 -0.00298 -0.00101 -0.00399 1.91396 A11 1.91773 -0.00001 -0.00275 0.00101 -0.00176 1.91597 A12 1.92324 -0.00057 0.00027 -0.00302 -0.00281 1.92042 A13 1.56913 0.00162 -0.00254 0.00725 0.00465 1.57378 A14 1.64936 -0.00247 0.00064 -0.00989 -0.00924 1.64011 D1 2.08760 -0.00032 -0.01272 -0.00524 -0.01774 2.06987 D2 -1.80504 -0.00037 0.00044 -0.00597 -0.00559 -1.81063 D3 0.14732 -0.00025 -0.00073 -0.00514 -0.00596 0.14136 D4 -2.08751 -0.00002 0.00545 0.00278 0.00824 -2.07927 D5 1.79899 0.00021 -0.00053 0.00473 0.00426 1.80325 D6 -0.14700 0.00020 0.00061 0.00501 0.00572 -0.14128 D7 -2.10895 0.00000 0.01429 0.00410 0.01818 -2.09077 D8 -0.16148 0.00048 0.00122 0.00647 0.00773 -0.15375 D9 1.78629 0.00119 -0.00135 0.01177 0.01044 1.79672 D10 2.10255 0.00060 -0.00674 0.00021 -0.00654 2.09601 D11 -1.77990 -0.00098 0.00285 -0.00979 -0.00694 -1.78684 D12 0.16095 -0.00043 -0.00107 -0.00627 -0.00740 0.15355 Item Value Threshold Converged? Maximum Force 0.004226 0.000450 NO RMS Force 0.001538 0.000300 NO Maximum Displacement 0.047902 0.001800 NO RMS Displacement 0.016415 0.001200 NO Predicted change in Energy=-1.882141D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.882340 -1.190668 -1.362979 2 17 0 -0.483993 -0.688785 2.258129 3 17 0 2.668585 3.266809 -1.786176 4 35 0 -0.507822 2.309709 -0.018725 5 13 0 1.979279 2.479027 0.029872 6 13 0 -0.099559 -0.136044 0.271671 7 35 0 2.675425 3.270989 2.048305 8 17 0 2.147171 0.196234 -0.029722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.677363 0.000000 3 Cl 5.714653 6.476254 0.000000 4 Br 3.768278 3.765049 3.758920 0.000000 5 Al 4.857526 4.589975 2.096133 2.493331 0.000000 6 Al 2.096916 2.097458 4.845282 2.496540 3.349422 7 Br 6.648378 5.070084 3.834489 3.915320 2.277256 8 Cl 3.588733 3.597297 3.575672 3.393506 2.289735 6 7 8 6 Al 0.000000 7 Br 4.739708 0.000000 8 Cl 2.291079 3.748515 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 3.526485 1.101110 0.463735 2 17 0 2.280065 -2.339155 0.097664 3 17 0 -2.015223 2.496048 0.434094 4 35 0 0.426550 0.473263 -1.584711 5 13 0 -1.292389 0.540157 0.220137 6 13 0 1.957077 -0.271715 0.241544 7 35 0 -2.674273 -1.262690 0.058792 8 17 0 0.328048 0.162009 1.793055 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5416691 0.2780793 0.2412432 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.0843296080 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4119. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.09D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.002513 -0.000197 0.003356 Ang= 0.48 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) = -2352.41069373 A.U. after 10 cycles NFock= 10 Conv=0.62D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4119. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000558370 0.000398327 0.001442706 2 17 0.000283526 0.000021155 -0.001781540 3 17 0.000211004 0.000034405 0.000863964 4 35 0.000336587 -0.000897329 0.000815325 5 13 -0.001914753 0.001956652 -0.000822352 6 13 -0.002512793 0.001369100 -0.000423574 7 35 0.000341425 0.000058277 -0.000722292 8 17 0.002696633 -0.002940586 0.000627764 ------------------------------------------------------------------- Cartesian Forces: Max 0.002940586 RMS 0.001317757 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002391030 RMS 0.000921813 Search for a local minimum. Step number 8 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -2.63D-04 DEPred=-1.88D-04 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 5.96D-02 DXNew= 1.4270D+00 1.7886D-01 Trust test= 1.40D+00 RLast= 5.96D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.03569 0.08456 0.10979 0.13132 0.14346 Eigenvalues --- 0.16178 0.16235 0.16250 0.16538 0.18741 Eigenvalues --- 0.19116 0.24424 0.28835 0.31316 0.45973 Eigenvalues --- 0.60714 0.86281 0.87116 RFO step: Lambda=-1.10658213D-04 EMin= 3.56897853D-02 Quartic linear search produced a step of 0.60397. Iteration 1 RMS(Cart)= 0.01312932 RMS(Int)= 0.00006816 Iteration 2 RMS(Cart)= 0.00007466 RMS(Int)= 0.00003230 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003230 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96260 -0.00153 -0.00783 -0.00166 -0.00949 3.95311 R2 3.96362 -0.00175 -0.00825 -0.00188 -0.01013 3.95349 R3 3.96112 -0.00067 -0.00460 -0.00081 -0.00540 3.95572 R4 4.71171 -0.00045 -0.01074 -0.00180 -0.01255 4.69916 R5 4.71778 -0.00120 -0.01631 -0.00399 -0.02030 4.69748 R6 4.30339 -0.00051 0.00711 -0.00855 -0.00144 4.30195 R7 4.32697 0.00239 0.00882 0.00457 0.01339 4.34037 R8 4.32951 0.00159 0.00478 0.00304 0.00784 4.33735 A1 1.47177 -0.00030 0.00333 -0.00216 0.00111 1.47288 A2 1.91416 0.00066 -0.00532 0.00433 -0.00101 1.91315 A3 2.13730 -0.00113 0.00779 -0.00743 0.00036 2.13765 A4 1.90501 0.00021 -0.00617 0.00243 -0.00372 1.90129 A5 1.92391 0.00027 0.00136 0.00178 0.00318 1.92710 A6 1.57573 0.00091 0.00067 0.00449 0.00512 1.58085 A7 1.92556 -0.00032 -0.00064 -0.00204 -0.00272 1.92284 A8 2.13807 -0.00074 0.00254 -0.00508 -0.00256 2.13551 A9 1.91876 0.00058 -0.00021 0.00360 0.00338 1.92214 A10 1.91396 -0.00010 -0.00241 0.00035 -0.00205 1.91191 A11 1.91597 0.00009 -0.00106 0.00145 0.00042 1.91639 A12 1.92042 -0.00050 -0.00170 -0.00256 -0.00430 1.91612 A13 1.57378 0.00125 0.00281 0.00531 0.00811 1.58189 A14 1.64011 -0.00172 -0.00558 -0.00576 -0.01136 1.62876 D1 2.06987 0.00025 -0.01071 -0.00105 -0.01179 2.05808 D2 -1.81063 -0.00048 -0.00338 -0.00584 -0.00925 -1.81988 D3 0.14136 -0.00041 -0.00360 -0.00598 -0.00963 0.13173 D4 -2.07927 -0.00008 0.00498 0.00296 0.00796 -2.07131 D5 1.80325 0.00035 0.00257 0.00545 0.00805 1.81130 D6 -0.14128 0.00038 0.00346 0.00592 0.00945 -0.13183 D7 -2.09077 -0.00050 0.01098 0.00020 0.01115 -2.07962 D8 -0.15375 0.00057 0.00467 0.00684 0.01145 -0.14230 D9 1.79672 0.00117 0.00630 0.01025 0.01651 1.81323 D10 2.09601 0.00054 -0.00395 -0.00081 -0.00476 2.09125 D11 -1.78684 -0.00106 -0.00419 -0.01004 -0.01418 -1.80102 D12 0.15355 -0.00054 -0.00447 -0.00676 -0.01120 0.14235 Item Value Threshold Converged? Maximum Force 0.002391 0.000450 NO RMS Force 0.000922 0.000300 NO Maximum Displacement 0.027921 0.001800 NO RMS Displacement 0.013162 0.001200 NO Predicted change in Energy=-1.040987D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.871688 -1.177951 -1.367346 2 17 0 -0.490654 -0.692976 2.246073 3 17 0 2.653810 3.252435 -1.789631 4 35 0 -0.506730 2.307722 -0.006699 5 13 0 1.973791 2.478322 0.032489 6 13 0 -0.099903 -0.128931 0.269704 7 35 0 2.682987 3.279466 2.041878 8 17 0 2.155133 0.189185 -0.016093 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.665676 0.000000 3 Cl 5.677657 6.460714 0.000000 4 Br 3.759584 3.752256 3.749712 0.000000 5 Al 4.839899 4.585910 2.093274 2.486689 0.000000 6 Al 2.091895 2.092096 4.822596 2.485797 3.339797 7 Br 6.642822 5.088612 3.831716 3.913469 2.276496 8 Cl 3.585609 3.591071 3.574580 3.402029 2.296823 6 7 8 6 Al 0.000000 7 Br 4.743653 0.000000 8 Cl 2.295226 3.750162 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 3.513751 1.104333 0.461680 2 17 0 2.287220 -2.331155 0.100814 3 17 0 -1.989455 2.500496 0.426436 4 35 0 0.427235 0.457623 -1.585186 5 13 0 -1.286788 0.540101 0.214521 6 13 0 1.953087 -0.270419 0.237152 7 35 0 -2.685038 -1.249895 0.062047 8 17 0 0.327378 0.151246 1.801548 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5435766 0.2782356 0.2419295 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 791.1700713932 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4123. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.95D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001461 -0.000027 0.001124 Ang= 0.21 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) = -2352.41083034 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4123. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000173527 -0.000356128 -0.000022683 2 17 -0.000150417 -0.000406452 0.000088588 3 17 0.000497408 0.000516703 0.000012547 4 35 -0.000331677 0.000034635 0.000613352 5 13 -0.000911031 0.000521981 -0.000296113 6 13 -0.000695571 0.000964143 -0.000579008 7 35 0.000289503 0.000167839 -0.000516094 8 17 0.001475311 -0.001442721 0.000699412 ------------------------------------------------------------------- Cartesian Forces: Max 0.001475311 RMS 0.000626477 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001306447 RMS 0.000518537 Search for a local minimum. Step number 9 out of a maximum of 50 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 4 5 6 7 8 9 DE= -1.37D-04 DEPred=-1.04D-04 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 5.24D-02 DXNew= 1.4270D+00 1.5709D-01 Trust test= 1.31D+00 RLast= 5.24D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.02779 0.07037 0.12729 0.13254 0.15297 Eigenvalues --- 0.16188 0.16273 0.16323 0.16715 0.18698 Eigenvalues --- 0.19067 0.21773 0.27868 0.30817 0.45988 Eigenvalues --- 0.63092 0.86308 0.87114 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-2.62909194D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.55058 -0.55058 Iteration 1 RMS(Cart)= 0.01142432 RMS(Int)= 0.00006631 Iteration 2 RMS(Cart)= 0.00006601 RMS(Int)= 0.00003140 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95311 0.00026 -0.00522 0.00183 -0.00340 3.94971 R2 3.95349 0.00022 -0.00558 0.00184 -0.00374 3.94975 R3 3.95572 0.00034 -0.00297 0.00154 -0.00143 3.95428 R4 4.69916 0.00025 -0.00691 0.00267 -0.00425 4.69492 R5 4.69748 -0.00006 -0.01118 0.00222 -0.00896 4.68851 R6 4.30195 -0.00030 -0.00079 0.00090 0.00011 4.30206 R7 4.34037 0.00131 0.00737 0.00262 0.01000 4.35037 R8 4.33735 0.00101 0.00432 0.00239 0.00672 4.34407 A1 1.47288 -0.00006 0.00061 -0.00101 -0.00047 1.47241 A2 1.91315 0.00065 -0.00056 0.00406 0.00348 1.91663 A3 2.13765 -0.00114 0.00020 -0.00727 -0.00709 2.13056 A4 1.90129 0.00053 -0.00205 0.00382 0.00179 1.90308 A5 1.92710 0.00018 0.00175 0.00107 0.00286 1.92996 A6 1.58085 0.00032 0.00282 0.00188 0.00465 1.58549 A7 1.92284 -0.00010 -0.00150 -0.00078 -0.00231 1.92053 A8 2.13551 -0.00062 -0.00141 -0.00392 -0.00535 2.13016 A9 1.92214 0.00041 0.00186 0.00216 0.00400 1.92614 A10 1.91191 0.00016 -0.00113 0.00132 0.00019 1.91210 A11 1.91639 0.00011 0.00023 0.00116 0.00141 1.91780 A12 1.91612 -0.00020 -0.00237 -0.00102 -0.00343 1.91269 A13 1.58189 0.00045 0.00446 0.00204 0.00647 1.58835 A14 1.62876 -0.00059 -0.00625 -0.00130 -0.00758 1.62118 D1 2.05808 0.00036 -0.00649 -0.00022 -0.00674 2.05134 D2 -1.81988 -0.00047 -0.00509 -0.00571 -0.01084 -1.83072 D3 0.13173 -0.00042 -0.00530 -0.00562 -0.01097 0.12076 D4 -2.07131 -0.00001 0.00438 0.00306 0.00745 -2.06386 D5 1.81130 0.00039 0.00443 0.00550 0.00996 1.82126 D6 -0.13183 0.00041 0.00520 0.00562 0.01088 -0.12094 D7 -2.07962 -0.00039 0.00614 0.00054 0.00666 -2.07296 D8 -0.14230 0.00049 0.00631 0.00611 0.01237 -0.12992 D9 1.81323 0.00080 0.00909 0.00790 0.01694 1.83017 D10 2.09125 0.00016 -0.00262 -0.00279 -0.00540 2.08584 D11 -1.80102 -0.00075 -0.00781 -0.00798 -0.01575 -1.81677 D12 0.14235 -0.00048 -0.00617 -0.00610 -0.01224 0.13011 Item Value Threshold Converged? Maximum Force 0.001306 0.000450 NO RMS Force 0.000519 0.000300 NO Maximum Displacement 0.027383 0.001800 NO RMS Displacement 0.011447 0.001200 NO Predicted change in Energy=-4.659420D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.865234 -1.171709 -1.371506 2 17 0 -0.499687 -0.703425 2.236884 3 17 0 2.648232 3.246490 -1.791315 4 35 0 -0.509022 2.308301 0.005122 5 13 0 1.969487 2.477686 0.032655 6 13 0 -0.101374 -0.124839 0.268338 7 35 0 2.693797 3.290999 2.031801 8 17 0 2.160548 0.183768 -0.001603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.656965 0.000000 3 Cl 5.660491 6.460465 0.000000 4 Br 3.759316 3.748512 3.751751 0.000000 5 Al 4.829637 4.590742 2.092515 2.484442 0.000000 6 Al 2.090097 2.090117 4.813352 2.481054 3.334238 7 Br 6.645673 5.118186 3.823647 3.915505 2.276553 8 Cl 3.587382 3.588145 3.580666 3.411787 2.302116 6 7 8 6 Al 0.000000 7 Br 4.752971 0.000000 8 Cl 2.298782 3.751530 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 3.505642 1.115159 0.462898 2 17 0 2.307303 -2.321210 0.104091 3 17 0 -1.983106 2.498355 0.423150 4 35 0 0.427657 0.445086 -1.588801 5 13 0 -1.282749 0.537998 0.210736 6 13 0 1.953157 -0.265432 0.234285 7 35 0 -2.695480 -1.241193 0.064576 8 17 0 0.326541 0.138306 1.807661 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5449965 0.2773049 0.2418721 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 791.2736402891 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4124. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.89D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000949 0.000051 -0.000193 Ang= 0.11 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41089457 A.U. after 10 cycles NFock= 10 Conv=0.49D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4124. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000405331 -0.000480174 -0.000677719 2 17 -0.000326332 -0.000460986 0.000871278 3 17 0.000366205 0.000482702 -0.000338116 4 35 -0.000304364 0.000275855 0.000423380 5 13 -0.000051258 -0.000096427 0.000034119 6 13 0.000226426 0.000383847 -0.000515597 7 35 0.000112130 0.000122883 -0.000389237 8 17 0.000382524 -0.000227701 0.000591894 ------------------------------------------------------------------- Cartesian Forces: Max 0.000871278 RMS 0.000406557 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001007289 RMS 0.000394524 Search for a local minimum. Step number 10 out of a maximum of 50 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 4 5 6 7 8 9 10 DE= -6.42D-05 DEPred=-4.66D-05 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 4.47D-02 DXNew= 1.4270D+00 1.3409D-01 Trust test= 1.38D+00 RLast= 4.47D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.01833 0.06338 0.12591 0.13665 0.14941 Eigenvalues --- 0.16287 0.16364 0.16393 0.16963 0.18616 Eigenvalues --- 0.19009 0.22479 0.27867 0.30657 0.46022 Eigenvalues --- 0.65425 0.86463 0.87123 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-1.40814566D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.32757 -1.88943 0.56185 Iteration 1 RMS(Cart)= 0.01563507 RMS(Int)= 0.00008909 Iteration 2 RMS(Cart)= 0.00009610 RMS(Int)= 0.00002139 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94971 0.00092 0.00082 0.00048 0.00130 3.95102 R2 3.94975 0.00101 0.00073 0.00055 0.00128 3.95103 R3 3.95428 0.00059 0.00113 0.00076 0.00189 3.95617 R4 4.69492 0.00036 0.00142 0.00049 0.00191 4.69683 R5 4.68851 0.00035 -0.00049 -0.00047 -0.00096 4.68755 R6 4.30206 -0.00026 0.00095 -0.00297 -0.00203 4.30004 R7 4.35037 0.00040 0.00575 0.00370 0.00945 4.35982 R8 4.34407 0.00044 0.00452 0.00308 0.00759 4.35166 A1 1.47241 0.00025 -0.00125 0.00265 0.00137 1.47378 A2 1.91663 0.00038 0.00519 -0.00077 0.00441 1.92104 A3 2.13056 -0.00069 -0.00961 0.00073 -0.00888 2.12169 A4 1.90308 0.00050 0.00447 0.00044 0.00489 1.90797 A5 1.92996 0.00008 0.00201 0.00012 0.00213 1.93209 A6 1.58549 -0.00020 0.00329 -0.00151 0.00173 1.58723 A7 1.92053 0.00009 -0.00154 0.00038 -0.00114 1.91939 A8 2.13016 -0.00030 -0.00566 0.00086 -0.00479 2.12537 A9 1.92614 0.00015 0.00342 -0.00078 0.00265 1.92880 A10 1.91210 0.00025 0.00140 0.00032 0.00173 1.91383 A11 1.91780 0.00007 0.00164 -0.00019 0.00146 1.91926 A12 1.91269 0.00007 -0.00213 0.00038 -0.00174 1.91095 A13 1.58835 -0.00021 0.00403 -0.00116 0.00281 1.59117 A14 1.62118 0.00025 -0.00369 0.00144 -0.00231 1.61886 D1 2.05134 0.00018 -0.00232 -0.00566 -0.00796 2.04338 D2 -1.83072 -0.00036 -0.00919 -0.00525 -0.01443 -1.84515 D3 0.12076 -0.00033 -0.00915 -0.00543 -0.01458 0.10618 D4 -2.06386 0.00013 0.00542 0.00567 0.01110 -2.05276 D5 1.82126 0.00034 0.00870 0.00534 0.01404 1.83530 D6 -0.12094 0.00034 0.00914 0.00542 0.01456 -0.10639 D7 -2.07296 -0.00005 0.00257 0.00723 0.00980 -2.06317 D8 -0.12992 0.00036 0.00999 0.00591 0.01592 -0.11400 D9 1.83017 0.00038 0.01321 0.00550 0.01872 1.84889 D10 2.08584 -0.00024 -0.00450 -0.00712 -0.01163 2.07422 D11 -1.81677 -0.00037 -0.01294 -0.00530 -0.01825 -1.83502 D12 0.13011 -0.00036 -0.00996 -0.00589 -0.01587 0.11424 Item Value Threshold Converged? Maximum Force 0.001007 0.000450 NO RMS Force 0.000395 0.000300 NO Maximum Displacement 0.037010 0.001800 NO RMS Displacement 0.015632 0.001200 NO Predicted change in Energy=-2.318346D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.859906 -1.165587 -1.380428 2 17 0 -0.515444 -0.722386 2.229491 3 17 0 2.644775 3.242997 -1.795778 4 35 0 -0.510796 2.309012 0.021127 5 13 0 1.968818 2.478940 0.032367 6 13 0 -0.104243 -0.125468 0.268365 7 35 0 2.709135 3.309591 2.017250 8 17 0 2.164408 0.180173 0.017982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.653299 0.000000 3 Cl 5.647205 6.474105 0.000000 4 Br 3.762854 3.750502 3.759136 0.000000 5 Al 4.824961 4.609491 2.093517 2.485456 0.000000 6 Al 2.090787 2.090793 4.812935 2.480545 3.337097 7 Br 6.656537 5.167184 3.814152 3.918370 2.275481 8 Cl 3.593480 3.589846 3.591848 3.418872 2.307118 6 7 8 6 Al 0.000000 7 Br 4.772140 0.000000 8 Cl 2.302800 3.753273 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 3.497611 1.138689 0.462078 2 17 0 2.343802 -2.309751 0.110533 3 17 0 -1.983997 2.495477 0.417091 4 35 0 0.426868 0.427000 -1.592943 5 13 0 -1.282575 0.534061 0.208121 6 13 0 1.958973 -0.258363 0.233539 7 35 0 -2.709720 -1.232744 0.068590 8 17 0 0.325329 0.123643 1.810931 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5464305 0.2754956 0.2410728 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.5062931468 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4120. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.90D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001769 0.000013 -0.001060 Ang= 0.24 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41094382 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= 690 LenP2D= 4120. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000251492 -0.000203565 -0.000604056 2 17 -0.000271972 -0.000283275 0.000731498 3 17 0.000017567 0.000105868 -0.000192044 4 35 0.000043550 0.000145451 0.000263821 5 13 0.000322637 -0.000533117 -0.000247670 6 13 0.000645720 -0.000057968 -0.000354759 7 35 0.000045558 0.000126265 -0.000009826 8 17 -0.000551568 0.000700341 0.000413035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000731498 RMS 0.000369637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000817858 RMS 0.000305402 Search for a local minimum. Step number 11 out of a maximum of 50 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 5 6 7 8 9 10 11 DE= -4.92D-05 DEPred=-2.32D-05 R= 2.12D+00 TightC=F SS= 1.41D+00 RLast= 5.28D-02 DXNew= 1.4270D+00 1.5826D-01 Trust test= 2.12D+00 RLast= 5.28D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00953 0.06484 0.11851 0.13543 0.13895 Eigenvalues --- 0.16351 0.16405 0.16428 0.16886 0.18596 Eigenvalues --- 0.19054 0.26070 0.30080 0.32102 0.46043 Eigenvalues --- 0.63290 0.86552 0.87138 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-8.11984721D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.28583 -2.08719 1.06393 -0.26257 Iteration 1 RMS(Cart)= 0.02046135 RMS(Int)= 0.00013832 Iteration 2 RMS(Cart)= 0.00014938 RMS(Int)= 0.00004130 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95102 0.00067 0.00191 -0.00020 0.00171 3.95272 R2 3.95103 0.00082 0.00198 -0.00006 0.00191 3.95294 R3 3.95617 0.00021 0.00216 -0.00052 0.00164 3.95782 R4 4.69683 0.00009 0.00257 -0.00121 0.00136 4.69819 R5 4.68755 0.00025 0.00062 -0.00117 -0.00056 4.68700 R6 4.30004 0.00005 -0.00307 0.00304 -0.00003 4.30001 R7 4.35982 -0.00045 0.00766 -0.00065 0.00700 4.36682 R8 4.35166 -0.00023 0.00644 -0.00050 0.00594 4.35760 A1 1.47378 0.00031 0.00243 0.00128 0.00360 1.47738 A2 1.92104 0.00004 0.00261 0.00019 0.00282 1.92386 A3 2.12169 -0.00011 -0.00564 -0.00086 -0.00650 2.11518 A4 1.90797 0.00022 0.00388 0.00084 0.00475 1.91273 A5 1.93209 0.00000 0.00128 0.00026 0.00157 1.93366 A6 1.58723 -0.00039 -0.00015 -0.00061 -0.00086 1.58636 A7 1.91939 0.00017 -0.00032 0.00030 -0.00001 1.91938 A8 2.12537 0.00001 -0.00254 -0.00041 -0.00296 2.12241 A9 1.92880 -0.00007 0.00109 -0.00034 0.00076 1.92956 A10 1.91383 0.00016 0.00154 0.00037 0.00195 1.91579 A11 1.91926 0.00005 0.00085 0.00053 0.00140 1.92066 A12 1.91095 0.00021 -0.00062 0.00047 -0.00014 1.91082 A13 1.59117 -0.00048 0.00056 -0.00066 -0.00019 1.59098 A14 1.61886 0.00060 0.00012 0.00123 0.00122 1.62008 D1 2.04338 -0.00012 -0.00794 -0.00472 -0.01269 2.03068 D2 -1.84515 -0.00023 -0.01229 -0.00552 -0.01781 -1.86296 D3 0.10618 -0.00021 -0.01249 -0.00541 -0.01792 0.08826 D4 -2.05276 0.00025 0.01039 0.00535 0.01577 -2.03700 D5 1.83530 0.00026 0.01218 0.00576 0.01793 1.85323 D6 -0.10639 0.00021 0.01248 0.00543 0.01793 -0.08846 D7 -2.06317 0.00027 0.01019 0.00571 0.01591 -2.04726 D8 -0.11400 0.00020 0.01356 0.00581 0.01935 -0.09465 D9 1.84889 0.00008 0.01483 0.00589 0.02070 1.86959 D10 2.07422 -0.00045 -0.01187 -0.00639 -0.01827 2.05595 D11 -1.83502 -0.00011 -0.01457 -0.00621 -0.02075 -1.85577 D12 0.11424 -0.00021 -0.01354 -0.00582 -0.01935 0.09489 Item Value Threshold Converged? Maximum Force 0.000818 0.000450 NO RMS Force 0.000305 0.000300 NO Maximum Displacement 0.046803 0.001800 NO RMS Displacement 0.020450 0.001200 NO Predicted change in Energy=-1.792710D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.851931 -1.154468 -1.394240 2 17 0 -0.536446 -0.746834 2.221159 3 17 0 2.636965 3.234738 -1.804294 4 35 0 -0.509770 2.308280 0.041813 5 13 0 1.970378 2.481054 0.032571 6 13 0 -0.107243 -0.128478 0.269475 7 35 0 2.727922 3.334358 2.001261 8 17 0 2.166871 0.178622 0.042628 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.651960 0.000000 3 Cl 5.621892 6.490587 0.000000 4 Br 3.764299 3.752863 3.764090 0.000000 5 Al 4.818531 4.636091 2.094386 2.486176 0.000000 6 Al 2.091690 2.091806 4.810656 2.480251 3.343993 7 Br 6.670407 5.230734 3.807945 3.921087 2.275465 8 Cl 3.599289 3.593103 3.601660 3.420504 2.310823 6 7 8 6 Al 0.000000 7 Br 4.798799 0.000000 8 Cl 2.305940 3.756287 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 3.485850 1.169046 0.456892 2 17 0 2.388661 -2.297970 0.121052 3 17 0 -1.976762 2.496795 0.405708 4 35 0 0.425259 0.400641 -1.595494 5 13 0 -1.283583 0.530600 0.205626 6 13 0 1.967383 -0.252145 0.234087 7 35 0 -2.729843 -1.221241 0.074759 8 17 0 0.324078 0.108662 1.811023 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5483072 0.2735149 0.2399836 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 789.7125636947 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4117. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.92D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.003028 -0.000082 -0.000886 Ang= 0.36 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41097887 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= 690 LenP2D= 4117. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000063054 0.000020285 -0.000407412 2 17 -0.000160372 -0.000121347 0.000433292 3 17 -0.000220128 -0.000213104 -0.000025918 4 35 0.000156512 0.000164444 0.000147167 5 13 0.000496685 -0.000819714 -0.000287914 6 13 0.000904587 -0.000280137 -0.000193926 7 35 -0.000046982 0.000030777 0.000090662 8 17 -0.001067247 0.001218796 0.000244049 ------------------------------------------------------------------- Cartesian Forces: Max 0.001218796 RMS 0.000465367 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001072423 RMS 0.000325569 Search for a local minimum. Step number 12 out of a maximum of 50 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 5 6 7 8 9 10 11 12 DE= -3.50D-05 DEPred=-1.79D-05 R= 1.95D+00 TightC=F SS= 1.41D+00 RLast= 6.39D-02 DXNew= 1.4270D+00 1.9178D-01 Trust test= 1.95D+00 RLast= 6.39D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00510 0.06727 0.10289 0.13102 0.14001 Eigenvalues --- 0.16355 0.16394 0.16431 0.16674 0.18595 Eigenvalues --- 0.19045 0.24687 0.30179 0.39145 0.45978 Eigenvalues --- 0.60049 0.86357 0.87118 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-7.96691052D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.92107 -2.85486 0.84216 0.14620 -0.05457 Iteration 1 RMS(Cart)= 0.03051805 RMS(Int)= 0.00029534 Iteration 2 RMS(Cart)= 0.00033269 RMS(Int)= 0.00005726 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005726 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95272 0.00034 0.00185 0.00002 0.00187 3.95459 R2 3.95294 0.00047 0.00228 0.00010 0.00238 3.95532 R3 3.95782 -0.00013 0.00122 -0.00047 0.00075 3.95857 R4 4.69819 -0.00008 0.00053 -0.00056 -0.00002 4.69817 R5 4.68700 0.00020 -0.00046 0.00026 -0.00020 4.68680 R6 4.30001 0.00008 0.00175 -0.00187 -0.00013 4.29988 R7 4.36682 -0.00107 0.00444 -0.00221 0.00222 4.36905 R8 4.35760 -0.00074 0.00412 -0.00160 0.00252 4.36011 A1 1.47738 0.00010 0.00573 -0.00045 0.00513 1.48251 A2 1.92386 -0.00018 0.00092 0.00009 0.00108 1.92493 A3 2.11518 0.00032 -0.00353 -0.00009 -0.00363 2.11156 A4 1.91273 -0.00009 0.00420 -0.00023 0.00400 1.91673 A5 1.93366 -0.00006 0.00095 -0.00002 0.00094 1.93460 A6 1.58636 -0.00026 -0.00342 0.00071 -0.00284 1.58353 A7 1.91938 0.00012 0.00110 -0.00026 0.00088 1.92026 A8 2.12241 0.00019 -0.00086 -0.00030 -0.00116 2.12125 A9 1.92956 -0.00018 -0.00119 -0.00024 -0.00139 1.92817 A10 1.91579 0.00000 0.00200 -0.00040 0.00162 1.91741 A11 1.92066 0.00004 0.00122 0.00068 0.00192 1.92258 A12 1.91082 0.00020 0.00144 0.00005 0.00153 1.91235 A13 1.59098 -0.00040 -0.00314 0.00039 -0.00287 1.58810 A14 1.62008 0.00058 0.00458 0.00033 0.00472 1.62480 D1 2.03068 -0.00034 -0.01697 -0.00509 -0.02209 2.00859 D2 -1.86296 -0.00012 -0.02025 -0.00515 -0.02536 -1.88832 D3 0.08826 -0.00011 -0.02032 -0.00513 -0.02544 0.06283 D4 -2.03700 0.00031 0.01968 0.00547 0.02516 -2.01184 D5 1.85323 0.00017 0.02087 0.00548 0.02631 1.87954 D6 -0.08846 0.00011 0.02037 0.00516 0.02550 -0.06296 D7 -2.04726 0.00040 0.02141 0.00513 0.02660 -2.02067 D8 -0.09465 0.00009 0.02179 0.00547 0.02728 -0.06738 D9 1.86959 -0.00006 0.02163 0.00568 0.02730 1.89689 D10 2.05595 -0.00045 -0.02400 -0.00567 -0.02971 2.02623 D11 -1.85577 -0.00001 -0.02216 -0.00639 -0.02853 -1.88431 D12 0.09489 -0.00010 -0.02184 -0.00550 -0.02734 0.06754 Item Value Threshold Converged? Maximum Force 0.001072 0.000450 NO RMS Force 0.000326 0.000300 NO Maximum Displacement 0.067340 0.001800 NO RMS Displacement 0.030489 0.001200 NO Predicted change in Energy=-7.676199D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.836374 -1.133014 -1.416494 2 17 0 -0.566009 -0.781699 2.209244 3 17 0 2.620861 3.215342 -1.819169 4 35 0 -0.505987 2.307152 0.072697 5 13 0 1.973602 2.483589 0.033858 6 13 0 -0.109960 -0.133031 0.272194 7 35 0 2.752900 3.368752 1.979782 8 17 0 2.167714 0.180180 0.078263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.652739 0.000000 3 Cl 5.569814 6.508502 0.000000 4 Br 3.763189 3.756253 3.765787 0.000000 5 Al 4.804092 4.673760 2.094783 2.486162 0.000000 6 Al 2.092680 2.093064 4.800290 2.480148 3.353317 7 Br 6.684570 5.319215 3.804339 3.922284 2.275399 8 Cl 3.603237 3.597156 3.608019 3.416536 2.312000 6 7 8 6 Al 0.000000 7 Br 4.834698 0.000000 8 Cl 2.307272 3.758352 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 3.463810 1.212800 0.445999 2 17 0 2.449626 -2.282913 0.139537 3 17 0 -1.954158 2.503126 0.386745 4 35 0 0.421604 0.358719 -1.597801 5 13 0 -1.284801 0.526735 0.202464 6 13 0 1.978110 -0.245934 0.235997 7 35 0 -2.758520 -1.202955 0.085143 8 17 0 0.321843 0.090391 1.806721 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5510059 0.2713661 0.2387169 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 789.1606927785 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4110. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.94D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.005198 -0.000234 -0.000742 Ang= 0.60 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) = -2352.41102134 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= 690 LenP2D= 4110. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000112960 0.000153111 -0.000125505 2 17 0.000001334 0.000038731 0.000012577 3 17 -0.000303674 -0.000400840 0.000057478 4 35 -0.000018519 0.000311365 0.000072063 5 13 0.000406664 -0.000941390 -0.000225079 6 13 0.000912869 -0.000300070 -0.000029391 7 35 -0.000069512 -0.000041219 0.000163480 8 17 -0.001042121 0.001180311 0.000074379 ------------------------------------------------------------------- Cartesian Forces: Max 0.001180311 RMS 0.000454456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001269425 RMS 0.000341206 Search for a local minimum. Step number 13 out of a maximum of 50 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 5 6 7 8 9 10 11 12 13 DE= -4.25D-05 DEPred=-7.68D-06 R= 5.53D+00 TightC=F SS= 1.41D+00 RLast= 9.23D-02 DXNew= 1.4270D+00 2.7699D-01 Trust test= 5.53D+00 RLast= 9.23D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00275 0.06562 0.08928 0.12959 0.14079 Eigenvalues --- 0.16148 0.16338 0.16405 0.16454 0.18612 Eigenvalues --- 0.19002 0.21264 0.30224 0.40125 0.45972 Eigenvalues --- 0.62439 0.86017 0.87121 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-8.49994418D-06. DidBck=F Rises=F RFO-DIIS coefs: 4.04715 -6.57318 4.62632 -0.86744 -0.23285 Iteration 1 RMS(Cart)= 0.04603486 RMS(Int)= 0.00068159 Iteration 2 RMS(Cart)= 0.00077691 RMS(Int)= 0.00009209 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009209 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95459 -0.00001 0.00033 0.00073 0.00107 3.95566 R2 3.95532 0.00000 0.00103 0.00058 0.00161 3.95693 R3 3.95857 -0.00029 -0.00175 0.00052 -0.00123 3.95734 R4 4.69817 -0.00009 -0.00376 0.00137 -0.00239 4.69578 R5 4.68680 0.00021 -0.00178 0.00192 0.00014 4.68694 R6 4.29988 0.00010 -0.00248 0.00329 0.00081 4.30069 R7 4.36905 -0.00127 -0.00518 -0.00133 -0.00651 4.36254 R8 4.36011 -0.00094 -0.00334 -0.00080 -0.00414 4.35598 A1 1.48251 -0.00032 0.00434 -0.00159 0.00246 1.48497 A2 1.92493 -0.00030 -0.00100 -0.00053 -0.00150 1.92343 A3 2.11156 0.00056 0.00046 0.00080 0.00126 2.11281 A4 1.91673 -0.00038 0.00123 -0.00111 0.00014 1.91687 A5 1.93460 -0.00012 0.00031 -0.00024 0.00011 1.93471 A6 1.58353 0.00014 -0.00262 0.00150 -0.00136 1.58216 A7 1.92026 -0.00003 0.00093 -0.00030 0.00066 1.92091 A8 2.12125 0.00025 0.00038 0.00014 0.00051 2.12177 A9 1.92817 -0.00018 -0.00309 -0.00017 -0.00323 1.92493 A10 1.91741 -0.00019 0.00001 -0.00055 -0.00053 1.91687 A11 1.92258 0.00000 0.00285 -0.00007 0.00282 1.92540 A12 1.91235 0.00005 0.00244 -0.00034 0.00214 1.91449 A13 1.58810 0.00000 -0.00349 0.00126 -0.00247 1.58563 A14 1.62480 0.00019 0.00578 -0.00058 0.00492 1.62972 D1 2.00859 -0.00044 -0.03289 -0.00500 -0.03791 1.97068 D2 -1.88832 -0.00004 -0.03288 -0.00458 -0.03744 -1.92576 D3 0.06283 -0.00003 -0.03293 -0.00432 -0.03727 0.02555 D4 -2.01184 0.00027 0.03502 0.00444 0.03948 -1.97236 D5 1.87954 0.00009 0.03470 0.00447 0.03913 1.91868 D6 -0.06296 0.00004 0.03303 0.00433 0.03737 -0.02559 D7 -2.02067 0.00035 0.03729 0.00476 0.04206 -1.97860 D8 -0.06738 0.00002 0.03530 0.00460 0.03993 -0.02744 D9 1.89689 -0.00006 0.03475 0.00490 0.03961 1.93650 D10 2.02623 -0.00025 -0.04018 -0.00439 -0.04459 1.98164 D11 -1.88431 -0.00003 -0.03752 -0.00498 -0.04246 -1.92677 D12 0.06754 -0.00002 -0.03542 -0.00462 -0.04005 0.02750 Item Value Threshold Converged? Maximum Force 0.001269 0.000450 NO RMS Force 0.000341 0.000300 NO Maximum Displacement 0.098718 0.001800 NO RMS Displacement 0.046025 0.001200 NO Predicted change in Energy=-6.756534D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.804674 -1.093534 -1.450273 2 17 0 -0.604297 -0.829344 2.189150 3 17 0 2.589615 3.172784 -1.842607 4 35 0 -0.501947 2.309030 0.119711 5 13 0 1.975393 2.484289 0.037313 6 13 0 -0.110562 -0.135102 0.276369 7 35 0 2.785785 3.413526 1.950210 8 17 0 2.167434 0.185623 0.130502 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.654497 0.000000 3 Cl 5.465949 6.517145 0.000000 4 Br 3.759512 3.760644 3.762250 0.000000 5 Al 4.768910 4.718619 2.094134 2.484898 0.000000 6 Al 2.093245 2.093915 4.766878 2.480223 3.357017 7 Br 6.690910 5.436147 3.805510 3.921712 2.275828 8 Cl 3.601183 3.598706 3.604793 3.410949 2.308556 6 7 8 6 Al 0.000000 7 Br 4.876816 0.000000 8 Cl 2.305083 3.756734 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 3.422079 1.271990 0.429097 2 17 0 2.527409 -2.261910 0.171288 3 17 0 -1.899713 2.517061 0.358893 4 35 0 0.414836 0.293228 -1.603746 5 13 0 -1.281882 0.522689 0.197147 6 13 0 1.987072 -0.240043 0.238861 7 35 0 -2.797918 -1.172026 0.102440 8 17 0 0.317307 0.066007 1.798229 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5542953 0.2694326 0.2377799 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 789.5626174662 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4109. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.89D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 0.008386 -0.000442 -0.000017 Ang= 0.96 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -2352.41107401 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4109. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000135542 0.000120235 0.000060630 2 17 0.000126329 0.000177425 -0.000295003 3 17 -0.000161018 -0.000274190 -0.000105124 4 35 -0.000371059 0.000425442 0.000051859 5 13 0.000255182 -0.000617909 0.000146725 6 13 0.000533199 -0.000261372 0.000110326 7 35 -0.000075866 -0.000086180 0.000077018 8 17 -0.000442308 0.000516549 -0.000046432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000617909 RMS 0.000282952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000755585 RMS 0.000274410 Search for a local minimum. Step number 14 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 14 DE= -5.27D-05 DEPred=-6.76D-06 R= 7.80D+00 TightC=F SS= 1.41D+00 RLast= 1.38D-01 DXNew= 1.4270D+00 4.1547D-01 Trust test= 7.80D+00 RLast= 1.38D-01 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00204 0.06524 0.08088 0.12991 0.14156 Eigenvalues --- 0.15502 0.16316 0.16384 0.16417 0.18039 Eigenvalues --- 0.18627 0.19185 0.30083 0.33017 0.46016 Eigenvalues --- 0.63027 0.86378 0.87224 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-5.37688551D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.46342 -3.06889 1.82479 0.01007 -0.22940 Iteration 1 RMS(Cart)= 0.02885343 RMS(Int)= 0.00027111 Iteration 2 RMS(Cart)= 0.00030423 RMS(Int)= 0.00004077 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95566 -0.00015 -0.00077 0.00063 -0.00013 3.95553 R2 3.95693 -0.00036 -0.00075 0.00030 -0.00045 3.95648 R3 3.95734 -0.00004 -0.00221 0.00099 -0.00122 3.95612 R4 4.69578 0.00012 -0.00272 0.00197 -0.00075 4.69503 R5 4.68694 0.00024 0.00018 0.00173 0.00191 4.68885 R6 4.30069 0.00000 0.00092 -0.00096 -0.00005 4.30064 R7 4.36254 -0.00076 -0.00939 0.00057 -0.00882 4.35372 R8 4.35598 -0.00059 -0.00705 0.00057 -0.00649 4.34949 A1 1.48497 -0.00056 -0.00353 -0.00058 -0.00399 1.48098 A2 1.92343 -0.00025 -0.00230 -0.00107 -0.00340 1.92003 A3 2.11281 0.00046 0.00420 0.00162 0.00583 2.11865 A4 1.91687 -0.00042 -0.00405 -0.00093 -0.00500 1.91186 A5 1.93471 -0.00014 -0.00051 -0.00058 -0.00110 1.93360 A6 1.58216 0.00043 0.00276 0.00034 0.00321 1.58537 A7 1.92091 -0.00012 -0.00071 0.00021 -0.00052 1.92040 A8 2.12177 0.00019 0.00086 0.00107 0.00194 2.12371 A9 1.92493 -0.00009 -0.00172 -0.00032 -0.00206 1.92287 A10 1.91687 -0.00021 -0.00256 -0.00002 -0.00257 1.91430 A11 1.92540 -0.00011 0.00169 -0.00122 0.00045 1.92585 A12 1.91449 -0.00010 0.00024 -0.00013 0.00009 1.91457 A13 1.58563 0.00036 0.00160 0.00040 0.00209 1.58773 A14 1.62972 -0.00023 -0.00065 -0.00011 -0.00063 1.62909 D1 1.97068 -0.00032 -0.02462 -0.00213 -0.02673 1.94395 D2 -1.92576 -0.00003 -0.02128 -0.00138 -0.02268 -1.94843 D3 0.02555 0.00000 -0.02098 -0.00110 -0.02209 0.00347 D4 -1.97236 0.00010 0.02338 0.00101 0.02439 -1.94797 D5 1.91868 0.00002 0.02218 0.00093 0.02314 1.94182 D6 -0.02559 0.00000 0.02102 0.00110 0.02212 -0.00347 D7 -1.97860 0.00016 0.02459 0.00234 0.02689 -1.95171 D8 -0.02744 0.00000 0.02254 0.00118 0.02372 -0.00373 D9 1.93650 0.00000 0.02298 0.00073 0.02372 1.96022 D10 1.98164 0.00002 -0.02423 -0.00137 -0.02557 1.95607 D11 -1.92677 -0.00001 -0.02506 -0.00001 -0.02509 -1.95185 D12 0.02750 0.00000 -0.02259 -0.00118 -0.02376 0.00373 Item Value Threshold Converged? Maximum Force 0.000756 0.000450 NO RMS Force 0.000274 0.000300 YES Maximum Displacement 0.068327 0.001800 NO RMS Displacement 0.028893 0.001200 NO Predicted change in Energy=-2.167389D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.779212 -1.064826 -1.471325 2 17 0 -0.622046 -0.853121 2.175366 3 17 0 2.565129 3.136627 -1.857516 4 35 0 -0.502793 2.314195 0.149080 5 13 0 1.973672 2.482100 0.041025 6 13 0 -0.108031 -0.132029 0.278185 7 35 0 2.802001 3.434768 1.934586 8 17 0 2.168027 0.189558 0.160973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.656210 0.000000 3 Cl 5.383862 6.506943 0.000000 4 Br 3.757647 3.761907 3.756989 0.000000 5 Al 4.737748 4.734644 2.093487 2.484501 0.000000 6 Al 2.093175 2.093677 4.731925 2.481233 3.350134 7 Br 6.683687 5.492546 3.811172 3.919870 2.275803 8 Cl 3.595010 3.595757 3.594051 3.412844 2.303890 6 7 8 6 Al 0.000000 7 Br 4.892238 0.000000 8 Cl 2.301651 3.752201 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 3.391431 1.302434 0.419307 2 17 0 2.561719 -2.251254 0.194028 3 17 0 -1.850225 2.529241 0.342105 4 35 0 0.409816 0.250983 -1.611538 5 13 0 -1.276050 0.521540 0.193289 6 13 0 1.986328 -0.238739 0.240838 7 35 0 -2.818672 -1.149815 0.114732 8 17 0 0.313330 0.053856 1.794241 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5552089 0.2691668 0.2380250 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.6282733150 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.80D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.005624 -0.000314 0.000969 Ang= 0.65 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41109708 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= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000018173 0.000022822 0.000057178 2 17 0.000085328 0.000156244 -0.000241663 3 17 0.000036580 0.000029354 -0.000247557 4 35 -0.000323105 0.000195406 0.000068270 5 13 0.000140141 -0.000145712 0.000260932 6 13 0.000067427 -0.000224281 0.000090465 7 35 -0.000016660 -0.000003669 0.000012584 8 17 -0.000007885 -0.000030165 -0.000000209 ------------------------------------------------------------------- Cartesian Forces: Max 0.000323105 RMS 0.000141178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000294665 RMS 0.000106133 Search for a local minimum. Step number 15 out of a maximum of 50 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 7 8 9 10 11 12 13 14 15 DE= -2.31D-05 DEPred=-2.17D-06 R= 1.06D+01 TightC=F SS= 1.41D+00 RLast= 8.53D-02 DXNew= 1.4270D+00 2.5591D-01 Trust test= 1.06D+01 RLast= 8.53D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00225 0.06315 0.07507 0.12863 0.13499 Eigenvalues --- 0.14623 0.16007 0.16337 0.16407 0.16730 Eigenvalues --- 0.18608 0.18927 0.22088 0.30436 0.46004 Eigenvalues --- 0.61651 0.86447 0.87117 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-7.38509741D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.79768 -1.69235 1.74885 -1.04790 0.19371 Iteration 1 RMS(Cart)= 0.00375591 RMS(Int)= 0.00001770 Iteration 2 RMS(Cart)= 0.00000583 RMS(Int)= 0.00001705 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001705 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95553 -0.00006 0.00021 -0.00010 0.00011 3.95564 R2 3.95648 -0.00029 -0.00014 -0.00028 -0.00042 3.95606 R3 3.95612 0.00024 0.00045 0.00021 0.00066 3.95678 R4 4.69503 0.00021 0.00125 0.00043 0.00169 4.69671 R5 4.68885 0.00014 0.00134 0.00017 0.00151 4.69036 R6 4.30064 0.00000 -0.00086 0.00082 -0.00005 4.30060 R7 4.35372 -0.00005 -0.00067 -0.00007 -0.00074 4.35298 R8 4.34949 -0.00008 -0.00047 -0.00018 -0.00065 4.34884 A1 1.48098 -0.00019 -0.00170 -0.00007 -0.00181 1.47917 A2 1.92003 -0.00005 -0.00099 -0.00005 -0.00104 1.91899 A3 2.11865 0.00008 0.00169 -0.00004 0.00164 2.12029 A4 1.91186 -0.00008 -0.00162 0.00007 -0.00154 1.91032 A5 1.93360 -0.00007 -0.00048 -0.00014 -0.00060 1.93300 A6 1.58537 0.00014 0.00152 -0.00006 0.00142 1.58679 A7 1.92040 -0.00002 -0.00025 0.00023 -0.00002 1.92038 A8 2.12371 0.00005 0.00067 0.00009 0.00076 2.12446 A9 1.92287 0.00001 -0.00009 0.00018 0.00010 1.92297 A10 1.91430 -0.00001 -0.00057 0.00025 -0.00031 1.91399 A11 1.92585 -0.00013 -0.00079 -0.00050 -0.00129 1.92457 A12 1.91457 -0.00006 -0.00051 -0.00005 -0.00056 1.91402 A13 1.58773 0.00017 0.00146 0.00002 0.00145 1.58918 A14 1.62909 -0.00012 -0.00110 0.00011 -0.00104 1.62805 D1 1.94395 -0.00006 -0.00382 -0.00018 -0.00402 1.93994 D2 -1.94843 -0.00005 -0.00281 -0.00042 -0.00323 -1.95166 D3 0.00347 -0.00002 -0.00253 -0.00022 -0.00276 0.00071 D4 -1.94797 -0.00003 0.00257 -0.00009 0.00249 -1.94548 D5 1.94182 0.00000 0.00245 0.00009 0.00254 1.94435 D6 -0.00347 0.00002 0.00252 0.00022 0.00276 -0.00071 D7 -1.95171 0.00003 0.00346 0.00031 0.00378 -1.94793 D8 -0.00373 0.00002 0.00274 0.00024 0.00297 -0.00076 D9 1.96022 0.00001 0.00279 0.00011 0.00289 1.96311 D10 1.95607 0.00005 -0.00234 0.00000 -0.00235 1.95372 D11 -1.95185 0.00006 -0.00238 0.00030 -0.00207 -1.95392 D12 0.00373 -0.00002 -0.00273 -0.00024 -0.00297 0.00076 Item Value Threshold Converged? Maximum Force 0.000295 0.000450 YES RMS Force 0.000106 0.000300 YES Maximum Displacement 0.010830 0.001800 NO RMS Displacement 0.003759 0.001200 NO Predicted change in Energy=-6.449853D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.775621 -1.061271 -1.474288 2 17 0 -0.623111 -0.854064 2.173490 3 17 0 2.561242 3.130896 -1.859671 4 35 0 -0.504115 2.315702 0.153182 5 13 0 1.973263 2.481310 0.042030 6 13 0 -0.107111 -0.131203 0.277764 7 35 0 2.803272 3.436505 1.933552 8 17 0 2.168928 0.189398 0.164316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.656840 0.000000 3 Cl 5.371912 6.502799 0.000000 4 Br 3.758500 3.760747 3.756666 0.000000 5 Al 4.733441 4.733815 2.093836 2.485394 0.000000 6 Al 2.093232 2.093457 4.725466 2.482030 3.347947 7 Br 6.682203 5.496058 3.813203 3.919787 2.275779 8 Cl 3.594379 3.594590 3.592053 3.415619 2.303498 6 7 8 6 Al 0.000000 7 Br 4.892903 0.000000 8 Cl 2.301306 3.751839 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 3.388120 1.304779 0.418026 2 17 0 2.562207 -2.250753 0.197709 3 17 0 -1.841069 2.532296 0.339135 4 35 0 0.409297 0.244495 -1.613903 5 13 0 -1.274687 0.521832 0.192881 6 13 0 1.985340 -0.238824 0.241620 7 35 0 -2.821090 -1.146110 0.116863 8 17 0 0.312758 0.053525 1.795007 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5549374 0.2692195 0.2381701 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.7946766965 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.78D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000949 -0.000038 0.000406 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41109898 A.U. after 7 cycles NFock= 7 Conv=0.49D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000015636 0.000031853 0.000082530 2 17 0.000053876 0.000097758 -0.000178480 3 17 0.000036345 0.000048242 -0.000128151 4 35 -0.000108476 0.000029679 0.000042602 5 13 0.000080260 -0.000052096 0.000140278 6 13 -0.000019837 -0.000162153 0.000049849 7 35 -0.000000799 0.000008228 -0.000014265 8 17 -0.000057005 -0.000001511 0.000005637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178480 RMS 0.000078655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000209499 RMS 0.000053095 Search for a local minimum. Step number 16 out of a maximum of 50 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 7 8 9 10 11 12 13 14 15 16 DE= -1.90D-06 DEPred=-6.45D-07 R= 2.95D+00 TightC=F SS= 1.41D+00 RLast= 1.13D-02 DXNew= 1.4270D+00 3.4048D-02 Trust test= 2.95D+00 RLast= 1.13D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00200 0.05885 0.07904 0.11394 0.12296 Eigenvalues --- 0.13271 0.15908 0.16345 0.16355 0.16635 Eigenvalues --- 0.17717 0.18825 0.19923 0.30277 0.45838 Eigenvalues --- 0.59362 0.80415 0.87036 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.55699867D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.72586 -1.04036 0.59040 -0.46370 0.18780 Iteration 1 RMS(Cart)= 0.00077048 RMS(Int)= 0.00000364 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95564 -0.00009 0.00006 -0.00019 -0.00012 3.95551 R2 3.95606 -0.00021 -0.00016 -0.00029 -0.00046 3.95560 R3 3.95678 0.00014 0.00038 0.00004 0.00042 3.95720 R4 4.69671 0.00010 0.00081 0.00010 0.00091 4.69762 R5 4.69036 0.00003 0.00057 -0.00007 0.00050 4.69086 R6 4.30060 -0.00001 0.00023 -0.00036 -0.00014 4.30046 R7 4.35298 0.00000 0.00002 -0.00012 -0.00010 4.35288 R8 4.34884 -0.00004 -0.00005 -0.00019 -0.00024 4.34860 A1 1.47917 -0.00001 -0.00035 0.00001 -0.00034 1.47883 A2 1.91899 0.00001 -0.00030 0.00009 -0.00021 1.91878 A3 2.12029 -0.00001 0.00039 -0.00019 0.00020 2.12049 A4 1.91032 0.00001 -0.00026 0.00007 -0.00019 1.91013 A5 1.93300 -0.00001 -0.00024 0.00001 -0.00023 1.93277 A6 1.58679 -0.00002 0.00018 -0.00008 0.00010 1.58690 A7 1.92038 0.00003 0.00017 0.00013 0.00030 1.92068 A8 2.12446 0.00001 0.00030 -0.00006 0.00024 2.12470 A9 1.92297 0.00003 0.00009 0.00022 0.00031 1.92328 A10 1.91399 0.00002 0.00014 0.00011 0.00024 1.91423 A11 1.92457 -0.00006 -0.00066 -0.00017 -0.00083 1.92373 A12 1.91402 -0.00001 -0.00013 -0.00006 -0.00018 1.91384 A13 1.58918 0.00001 0.00025 -0.00002 0.00023 1.58941 A14 1.62805 0.00002 -0.00009 0.00009 0.00001 1.62805 D1 1.93994 -0.00001 -0.00082 -0.00012 -0.00094 1.93900 D2 -1.95166 -0.00003 -0.00078 -0.00029 -0.00107 -1.95273 D3 0.00071 -0.00001 -0.00056 -0.00018 -0.00074 -0.00003 D4 -1.94548 -0.00002 0.00031 0.00004 0.00034 -1.94514 D5 1.94435 0.00000 0.00042 0.00008 0.00050 1.94485 D6 -0.00071 0.00001 0.00057 0.00018 0.00074 0.00003 D7 -1.94793 0.00001 0.00089 0.00012 0.00101 -1.94692 D8 -0.00076 0.00002 0.00059 0.00019 0.00079 0.00003 D9 1.96311 0.00000 0.00044 0.00020 0.00064 1.96375 D10 1.95372 0.00002 -0.00038 0.00005 -0.00034 1.95339 D11 -1.95392 0.00004 0.00004 0.00001 0.00004 -1.95388 D12 0.00076 -0.00002 -0.00060 -0.00019 -0.00080 -0.00003 Item Value Threshold Converged? Maximum Force 0.000209 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.002271 0.001800 NO RMS Displacement 0.000771 0.001200 YES Predicted change in Energy=-1.450330D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.775157 -1.060953 -1.474906 2 17 0 -0.623379 -0.853836 2.172879 3 17 0 2.560542 3.130005 -1.860068 4 35 0 -0.504417 2.315843 0.154384 5 13 0 1.973427 2.481111 0.042383 6 13 0 -0.106924 -0.131328 0.277410 7 35 0 2.803618 3.437165 1.933305 8 17 0 2.169037 0.189264 0.164987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.656811 0.000000 3 Cl 5.370230 6.501769 0.000000 4 Br 3.759074 3.759700 3.756974 0.000000 5 Al 4.733191 4.733317 2.094060 2.485874 0.000000 6 Al 2.093167 2.093215 4.724456 2.482294 3.347826 7 Br 6.682559 5.496762 3.813543 3.919823 2.275707 8 Cl 3.594520 3.594061 3.591947 3.416111 2.303445 6 7 8 6 Al 0.000000 7 Br 4.893607 0.000000 8 Cl 2.301178 3.752133 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 3.388016 1.305196 0.417392 2 17 0 2.561979 -2.250386 0.198826 3 17 0 -1.839332 2.533147 0.337698 4 35 0 0.409291 0.242312 -1.614384 5 13 0 -1.274511 0.521906 0.192881 6 13 0 1.985419 -0.238606 0.242043 7 35 0 -2.821890 -1.145064 0.117572 8 17 0 0.312818 0.054010 1.795168 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5549470 0.2691925 0.2381788 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.8165820491 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.78D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000355 -0.000009 0.000114 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) = -2352.41109934 A.U. after 6 cycles NFock= 6 Conv=0.66D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000017305 0.000028016 0.000067812 2 17 0.000032485 0.000045659 -0.000105201 3 17 0.000022460 0.000028517 -0.000059555 4 35 -0.000030120 -0.000007094 0.000017553 5 13 0.000027773 -0.000021234 0.000063523 6 13 -0.000037573 -0.000086912 0.000025859 7 35 0.000010792 0.000007542 -0.000006913 8 17 -0.000043122 0.000005504 -0.000003078 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105201 RMS 0.000042344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000119852 RMS 0.000030738 Search for a local minimum. Step number 17 out of a maximum of 50 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 7 8 9 10 11 12 13 14 15 16 17 DE= -3.57D-07 DEPred=-1.45D-07 R= 2.46D+00 Trust test= 2.46D+00 RLast= 3.04D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00202 0.05765 0.07038 0.09005 0.11268 Eigenvalues --- 0.13209 0.15348 0.16003 0.16354 0.16484 Eigenvalues --- 0.18204 0.18720 0.20347 0.28566 0.43601 Eigenvalues --- 0.51113 0.73268 0.87142 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-6.17329446D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.18625 -1.55987 0.41597 -0.06562 0.02327 Iteration 1 RMS(Cart)= 0.00041150 RMS(Int)= 0.00000520 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000520 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95551 -0.00007 -0.00022 -0.00007 -0.00029 3.95522 R2 3.95560 -0.00012 -0.00044 -0.00008 -0.00052 3.95508 R3 3.95720 0.00007 0.00023 0.00004 0.00027 3.95747 R4 4.69762 0.00004 0.00047 0.00005 0.00052 4.69814 R5 4.69086 0.00000 0.00011 -0.00002 0.00009 4.69094 R6 4.30046 0.00000 -0.00016 0.00016 -0.00001 4.30046 R7 4.35288 0.00000 -0.00006 0.00004 -0.00003 4.35285 R8 4.34860 -0.00002 -0.00022 0.00001 -0.00021 4.34838 A1 1.47883 0.00002 0.00005 0.00001 0.00007 1.47890 A2 1.91878 0.00001 0.00003 0.00005 0.00008 1.91886 A3 2.12049 -0.00002 -0.00016 -0.00008 -0.00024 2.12025 A4 1.91013 0.00001 0.00014 -0.00005 0.00009 1.91022 A5 1.93277 0.00001 -0.00010 0.00010 0.00000 1.93277 A6 1.58690 -0.00003 -0.00024 -0.00002 -0.00025 1.58665 A7 1.92068 0.00002 0.00033 0.00001 0.00033 1.92102 A8 2.12470 0.00000 0.00007 -0.00004 0.00002 2.12472 A9 1.92328 0.00002 0.00032 0.00008 0.00039 1.92367 A10 1.91423 0.00001 0.00030 -0.00008 0.00022 1.91445 A11 1.92373 -0.00001 -0.00056 0.00009 -0.00047 1.92326 A12 1.91384 0.00000 -0.00005 -0.00004 -0.00009 1.91374 A13 1.58941 -0.00002 -0.00012 0.00000 -0.00011 1.58930 A14 1.62805 0.00003 0.00026 0.00000 0.00028 1.62833 D1 1.93900 0.00000 0.00014 -0.00014 0.00000 1.93900 D2 -1.95273 -0.00001 -0.00015 -0.00011 -0.00027 -1.95300 D3 -0.00003 0.00000 0.00009 -0.00009 -0.00001 -0.00004 D4 -1.94514 0.00000 -0.00041 0.00016 -0.00025 -1.94539 D5 1.94485 -0.00001 -0.00028 0.00007 -0.00021 1.94464 D6 0.00003 0.00000 -0.00009 0.00009 0.00001 0.00004 D7 -1.94692 0.00000 -0.00005 0.00006 0.00001 -1.94692 D8 0.00003 0.00000 -0.00009 0.00010 0.00001 0.00004 D9 1.96375 0.00000 -0.00023 0.00020 -0.00003 1.96372 D10 1.95339 0.00001 0.00043 -0.00003 0.00041 1.95379 D11 -1.95388 0.00001 0.00074 -0.00019 0.00055 -1.95333 D12 -0.00003 0.00000 0.00009 -0.00010 -0.00001 -0.00004 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000031 0.000300 YES Maximum Displacement 0.001216 0.001800 YES RMS Displacement 0.000411 0.001200 YES Predicted change in Energy=-5.931896D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 2.0932 -DE/DX = -0.0001 ! ! R2 R(2,6) 2.0932 -DE/DX = -0.0001 ! ! R3 R(3,5) 2.0941 -DE/DX = 0.0001 ! ! R4 R(4,5) 2.4859 -DE/DX = 0.0 ! ! R5 R(4,6) 2.4823 -DE/DX = 0.0 ! ! R6 R(5,7) 2.2757 -DE/DX = 0.0 ! ! R7 R(5,8) 2.3034 -DE/DX = 0.0 ! ! R8 R(6,8) 2.3012 -DE/DX = 0.0 ! ! A1 A(5,4,6) 84.7306 -DE/DX = 0.0 ! ! A2 A(3,5,4) 109.9378 -DE/DX = 0.0 ! ! A3 A(3,5,7) 121.495 -DE/DX = 0.0 ! ! A4 A(3,5,8) 109.4425 -DE/DX = 0.0 ! ! A5 A(4,5,7) 110.7395 -DE/DX = 0.0 ! ! A6 A(4,5,8) 90.9225 -DE/DX = 0.0 ! ! A7 A(7,5,8) 110.047 -DE/DX = 0.0 ! ! A8 A(1,6,2) 121.7363 -DE/DX = 0.0 ! ! A9 A(1,6,4) 110.1957 -DE/DX = 0.0 ! ! A10 A(1,6,8) 109.6773 -DE/DX = 0.0 ! ! A11 A(2,6,4) 110.2217 -DE/DX = 0.0 ! ! A12 A(2,6,8) 109.6547 -DE/DX = 0.0 ! ! A13 A(4,6,8) 91.0663 -DE/DX = 0.0 ! ! A14 A(5,8,6) 93.2805 -DE/DX = 0.0 ! ! D1 D(6,4,5,3) 111.0965 -DE/DX = 0.0 ! ! D2 D(6,4,5,7) -111.8833 -DE/DX = 0.0 ! ! D3 D(6,4,5,8) -0.0018 -DE/DX = 0.0 ! ! D4 D(5,4,6,1) -111.4481 -DE/DX = 0.0 ! ! D5 D(5,4,6,2) 111.4318 -DE/DX = 0.0 ! ! D6 D(5,4,6,8) 0.0018 -DE/DX = 0.0 ! ! D7 D(3,5,8,6) -111.5504 -DE/DX = 0.0 ! ! D8 D(4,5,8,6) 0.002 -DE/DX = 0.0 ! ! D9 D(7,5,8,6) 112.5144 -DE/DX = 0.0 ! ! D10 D(1,6,8,5) 111.9209 -DE/DX = 0.0 ! ! D11 D(2,6,8,5) -111.949 -DE/DX = 0.0 ! ! D12 D(4,6,8,5) -0.002 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.775157 -1.060953 -1.474906 2 17 0 -0.623379 -0.853836 2.172879 3 17 0 2.560542 3.130005 -1.860068 4 35 0 -0.504417 2.315843 0.154384 5 13 0 1.973427 2.481111 0.042383 6 13 0 -0.106924 -0.131328 0.277410 7 35 0 2.803618 3.437165 1.933305 8 17 0 2.169037 0.189264 0.164987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.656811 0.000000 3 Cl 5.370230 6.501769 0.000000 4 Br 3.759074 3.759700 3.756974 0.000000 5 Al 4.733191 4.733317 2.094060 2.485874 0.000000 6 Al 2.093167 2.093215 4.724456 2.482294 3.347826 7 Br 6.682559 5.496762 3.813543 3.919823 2.275707 8 Cl 3.594520 3.594061 3.591947 3.416111 2.303445 6 7 8 6 Al 0.000000 7 Br 4.893607 0.000000 8 Cl 2.301178 3.752133 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 3.388016 1.305196 0.417392 2 17 0 2.561979 -2.250386 0.198826 3 17 0 -1.839332 2.533147 0.337698 4 35 0 0.409291 0.242312 -1.614384 5 13 0 -1.274511 0.521906 0.192881 6 13 0 1.985419 -0.238606 0.242043 7 35 0 -2.821890 -1.145064 0.117572 8 17 0 0.312818 0.054010 1.795168 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5549470 0.2691925 0.2381788 ********************************************************************** 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 -- -101.59194-101.53751-101.53706-101.53700 -56.16136 Alpha occ. eigenvalues -- -56.16111 -9.52762 -9.47128 -9.47083 -9.47078 Alpha occ. eigenvalues -- -7.28574 -7.28465 -7.28128 -7.23092 -7.23046 Alpha occ. eigenvalues -- -7.23041 -7.22623 -7.22602 -7.22578 -7.22573 Alpha occ. eigenvalues -- -7.22558 -7.22553 -4.25039 -4.24907 -2.80432 Alpha occ. eigenvalues -- -2.80357 -2.80325 -2.80235 -2.80173 -2.80031 Alpha occ. eigenvalues -- -0.90101 -0.84315 -0.83842 -0.83120 -0.82862 Alpha occ. eigenvalues -- -0.77970 -0.50588 -0.49658 -0.44597 -0.43211 Alpha occ. eigenvalues -- -0.42671 -0.40576 -0.39825 -0.39203 -0.38528 Alpha occ. eigenvalues -- -0.36606 -0.35883 -0.35621 -0.35053 -0.34868 Alpha occ. eigenvalues -- -0.34404 -0.33881 -0.32218 -0.31883 Alpha virt. eigenvalues -- -0.06707 -0.05434 -0.03098 0.01313 0.01838 Alpha virt. eigenvalues -- 0.02905 0.02974 0.04922 0.08647 0.11694 Alpha virt. eigenvalues -- 0.13433 0.14710 0.15639 0.17578 0.18225 Alpha virt. eigenvalues -- 0.20600 0.29663 0.32483 0.33237 0.33571 Alpha virt. eigenvalues -- 0.33706 0.34490 0.36735 0.39391 0.39704 Alpha virt. eigenvalues -- 0.43020 0.43558 0.44019 0.46705 0.47133 Alpha virt. eigenvalues -- 0.49449 0.50944 0.51701 0.53546 0.53895 Alpha virt. eigenvalues -- 0.56052 0.57060 0.58869 0.59654 0.60949 Alpha virt. eigenvalues -- 0.61455 0.62794 0.64017 0.64566 0.65289 Alpha virt. eigenvalues -- 0.66670 0.68795 0.74483 0.81037 0.82830 Alpha virt. eigenvalues -- 0.83894 0.85057 0.85181 0.85418 0.85526 Alpha virt. eigenvalues -- 0.85963 0.87225 0.91795 0.92483 0.93956 Alpha virt. eigenvalues -- 0.96246 0.97541 1.00924 1.05252 1.09472 Alpha virt. eigenvalues -- 1.23087 1.24801 1.27582 19.27199 19.58475 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.823241 -0.017289 0.000043 -0.017803 -0.004093 0.418312 2 Cl -0.017289 16.823098 -0.000002 -0.017854 -0.004023 0.417649 3 Cl 0.000043 -0.000002 16.829194 -0.017857 0.413584 -0.004828 4 Br -0.017803 -0.017854 -0.017857 6.802399 0.216905 0.220243 5 Al -0.004093 -0.004023 0.413584 0.216905 11.308563 -0.041189 6 Al 0.418312 0.417649 -0.004828 0.220243 -0.041189 11.287525 7 Br -0.000002 0.000020 -0.017204 -0.017982 0.443714 -0.002378 8 Cl -0.018338 -0.018449 -0.018482 -0.048801 0.191356 0.196612 7 8 1 Cl -0.000002 -0.018338 2 Cl 0.000020 -0.018449 3 Cl -0.017204 -0.018482 4 Br -0.017982 -0.048801 5 Al 0.443714 0.191356 6 Al -0.002378 0.196612 7 Br 6.762056 -0.018368 8 Cl -0.018368 16.896930 Mulliken charges: 1 1 Cl -0.184071 2 Cl -0.183150 3 Cl -0.184449 4 Br -0.119250 5 Al 0.475183 6 Al 0.508054 7 Br -0.149857 8 Cl -0.162460 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.184071 2 Cl -0.183150 3 Cl -0.184449 4 Br -0.119250 5 Al 0.475183 6 Al 0.508054 7 Br -0.149857 8 Cl -0.162460 Electronic spatial extent (au): = 3152.3055 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1124 Y= 0.0679 Z= 0.0417 Tot= 0.1378 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.2301 YY= -114.3319 ZZ= -103.5557 XY= 0.2039 XZ= -0.3030 YZ= -0.5676 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8575 YY= -2.9593 ZZ= 7.8169 XY= 0.2039 XZ= -0.3030 YZ= -0.5676 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -90.4153 YYY= -34.5925 ZZZ= -48.6459 XYY= -30.2353 XXY= -11.2474 XXZ= -21.1850 XZZ= -26.3911 YZZ= -10.2191 YYZ= -19.2216 XYZ= 0.1741 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3050.7289 YYYY= -1300.8949 ZZZZ= -635.6689 XXXY= 117.5120 XXXZ= -41.6758 YYYX= 138.7862 YYYZ= -17.5587 ZZZX= -32.3903 ZZZY= -18.7754 XXYY= -733.8833 XXZZ= -583.3436 YYZZ= -327.4297 XXYZ= -8.2513 YYXZ= -10.7497 ZZXY= 33.8547 N-N= 7.908165820491D+02 E-N=-7.165688037019D+03 KE= 2.329887054892D+03 1\1\GINC-CX1-29-9-4\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\03-Mar-2014\ 0\\# opt=maxcycle=50 b3lyp/gen geom=connectivity gfinput pseudo=read\\ Al2Br2Cl4_CN_1\\0,1\Cl,-0.77515725,-1.0609529934,-1.4749055096\Cl,-0.6 233786471,-0.8538357195,2.1728794965\Cl,2.5605424277,3.1300052703,-1.8 600677973\Br,-0.5044168801,2.3158434321,0.1543837787\Al,1.9734270176,2 .4811113896,0.0423825767\Al,-0.1069241374,-0.1313280476,0.2774098174\B r,2.8036176619,3.4371650779,1.9333051225\Cl,2.1690373775,0.1892637206, 0.1649873552\\Version=ES64L-G09RevD.01\State=1-A\HF=-2352.4110993\RMSD =6.622e-09\RMSF=4.234e-05\Dipole=-0.0139837,-0.0396673,-0.0341973\Quad rupole=2.1418245,0.0716492,-2.2134737,-4.6182335,-0.0504579,-0.0669407 \PG=C01 [X(Al2Br2Cl4)]\\@ Some scientists claim that hydrogen, because it is so plentiful, is the basic building block of the universe. I dispute that. I say that stupidity is far more abundant than hydrogen, and THAT is the basic building block of the universe. --Frank Zappa Job cpu time: 0 days 0 hours 10 minutes 41.3 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 3 12:38:46 2014.