Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/102269/Gau-13628.inp" -scrdir="/home/scan-user-1/run/102269/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 13629. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 17-Nov-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8294391.cx1b/rwf ---------------------------------------------------------------------- # opt=tight b3lyp/gen geom=connectivity integral=grid=ultrafine pseudo =read gfinput ---------------------------------------------------------------------- 1/7=10,14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,75=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------- HLL AlCl4Br2 isomer 4 optimisation pp ------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -1.56095 -0.88649 -1.70218 Al -2.48644 -0.24756 -2.68148 Cl -0.81431 -2.99839 -1.70218 Br -0.76427 0.24016 0.24924 Br -3.25384 -1.21893 -4.72589 Cl -3.36184 1.80168 -2.45367 Cl -1.20427 -0.38209 -2.57584 Cl -2.63095 -0.88647 -1.70218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.24 estimate D2E/DX2 ! ! R2 R(1,4) 2.39 estimate D2E/DX2 ! ! R3 R(1,7) 1.07 estimate D2E/DX2 ! ! R4 R(1,8) 1.07 estimate D2E/DX2 ! ! R5 R(2,5) 2.39 estimate D2E/DX2 ! ! R6 R(2,6) 2.24 estimate D2E/DX2 ! ! R7 R(2,7) 1.2935 estimate D2E/DX2 ! ! R8 R(2,8) 1.1782 estimate D2E/DX2 ! ! A1 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A2 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A3 A(3,1,8) 109.4712 estimate D2E/DX2 ! ! A4 A(4,1,7) 109.4713 estimate D2E/DX2 ! ! A5 A(4,1,8) 109.4712 estimate D2E/DX2 ! ! A6 A(7,1,8) 109.4712 estimate D2E/DX2 ! ! A7 A(5,2,6) 109.4712 estimate D2E/DX2 ! ! A8 A(5,2,7) 110.2343 estimate D2E/DX2 ! ! A9 A(5,2,8) 116.8219 estimate D2E/DX2 ! ! A10 A(6,2,7) 118.3079 estimate D2E/DX2 ! ! A11 A(6,2,8) 111.324 estimate D2E/DX2 ! ! A12 A(7,2,8) 89.8448 estimate D2E/DX2 ! ! A13 A(1,7,2) 77.602 estimate D2E/DX2 ! ! A14 A(1,8,2) 82.9552 estimate D2E/DX2 ! ! D1 D(3,1,7,2) 122.8888 estimate D2E/DX2 ! ! D2 D(4,1,7,2) -117.1112 estimate D2E/DX2 ! ! D3 D(8,1,7,2) 2.8888 estimate D2E/DX2 ! ! D4 D(3,1,8,2) -123.1214 estimate D2E/DX2 ! ! D5 D(4,1,8,2) 116.8786 estimate D2E/DX2 ! ! D6 D(7,1,8,2) -3.1215 estimate D2E/DX2 ! ! D7 D(5,2,7,1) -121.1521 estimate D2E/DX2 ! ! D8 D(6,2,7,1) 111.8308 estimate D2E/DX2 ! ! D9 D(8,2,7,1) -2.4733 estimate D2E/DX2 ! ! D10 D(5,2,8,1) 115.1514 estimate D2E/DX2 ! ! D11 D(6,2,8,1) -118.0971 estimate D2E/DX2 ! ! D12 D(7,2,8,1) 2.4339 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.560946 -0.886486 -1.702185 2 13 0 -2.486439 -0.247558 -2.681480 3 17 0 -0.814305 -2.998388 -1.702185 4 35 0 -0.764266 0.240160 0.249243 5 35 0 -3.253838 -1.218932 -4.725895 6 17 0 -3.361836 1.801682 -2.453673 7 17 0 -1.204273 -0.382088 -2.575836 8 17 0 -2.630946 -0.886473 -1.702185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 1.491236 0.000000 3 Cl 2.240000 3.364835 0.000000 4 Br 2.390000 3.434077 3.781371 0.000000 5 Br 3.481268 2.390000 4.273243 5.751427 0.000000 6 Cl 3.321775 2.240000 5.485920 4.060969 3.781371 7 Cl 1.070000 1.293525 2.785743 2.926067 3.086061 8 Cl 1.070000 1.178183 2.785744 2.926067 3.105052 6 7 8 6 Cl 0.000000 7 Cl 3.072271 0.000000 8 Cl 2.885327 1.747303 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.568095 0.462302 0.001971 2 13 0 -0.611832 -0.449337 -0.019808 3 17 0 0.573141 2.697426 -0.145660 4 35 0 2.819608 -0.337665 0.055260 5 35 0 -2.904524 0.221981 0.050867 6 17 0 -0.490647 -2.684245 -0.109803 7 17 0 0.062715 0.165120 0.897055 8 17 0 0.063064 0.049959 -0.846449 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8621325 0.3643313 0.2711677 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 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 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 6 17 No pseudopotential on this center. 7 17 No pseudopotential on this center. 8 17 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 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 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 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 1190.5365278957 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 718 LenP2D= 4712. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.93D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2345.59016505 A.U. after 14 cycles NFock= 14 Conv=0.75D-08 -V/T= 1.9963 ********************************************************************** 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 -- -101.72746-101.69883-101.52562-101.52559 -56.44591 Alpha occ. eigenvalues -- -56.20070 -9.83369 -9.78952 -9.45844 -9.45772 Alpha occ. eigenvalues -- -7.59324 -7.57027 -7.55560 -7.53862 -7.51869 Alpha occ. eigenvalues -- -7.50186 -7.21787 -7.21738 -7.21386 -7.21319 Alpha occ. eigenvalues -- -7.21283 -7.21272 -4.85818 -4.52616 -3.44384 Alpha occ. eigenvalues -- -3.33777 -3.26475 -3.08445 -3.05370 -2.99732 Alpha occ. eigenvalues -- -1.21044 -1.03403 -0.87296 -0.83057 -0.81642 Alpha occ. eigenvalues -- -0.77296 -0.76540 -0.75015 -0.65783 -0.64709 Alpha occ. eigenvalues -- -0.61691 -0.42233 -0.41903 -0.38875 -0.37839 Alpha occ. eigenvalues -- -0.35635 -0.35443 -0.34277 -0.33227 -0.33103 Alpha occ. eigenvalues -- -0.31747 -0.31028 -0.30751 -0.30506 Alpha virt. eigenvalues -- -0.08624 -0.04557 -0.03014 -0.00594 0.01034 Alpha virt. eigenvalues -- 0.01956 0.04203 0.04723 0.06657 0.07894 Alpha virt. eigenvalues -- 0.09042 0.09724 0.14538 0.14872 0.15808 Alpha virt. eigenvalues -- 0.17936 0.21286 0.23729 0.24104 0.30296 Alpha virt. eigenvalues -- 0.32532 0.37516 0.38713 0.40737 0.40969 Alpha virt. eigenvalues -- 0.43104 0.46056 0.46367 0.48937 0.49446 Alpha virt. eigenvalues -- 0.49882 0.51631 0.55974 0.57628 0.58355 Alpha virt. eigenvalues -- 0.60589 0.62031 0.63101 0.64526 0.66108 Alpha virt. eigenvalues -- 0.67510 0.71338 0.74179 0.76305 0.81295 Alpha virt. eigenvalues -- 0.82973 0.86135 0.86343 0.87085 0.88184 Alpha virt. eigenvalues -- 0.91065 0.91590 0.96488 0.99006 1.01021 Alpha virt. eigenvalues -- 1.02930 1.10544 1.12559 1.13254 1.17660 Alpha virt. eigenvalues -- 1.23783 1.27324 1.30445 1.43462 1.58713 Alpha virt. eigenvalues -- 1.80079 2.86131 4.11291 19.41453 19.66177 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 17.323821 -2.805261 0.367291 0.343280 0.067421 0.037836 2 Al -2.805261 14.912653 0.015921 0.047331 0.359864 0.362487 3 Cl 0.367291 0.015921 16.932782 -0.017112 -0.003145 -0.000303 4 Br 0.343280 0.047331 -0.017112 6.848202 -0.000331 -0.005334 5 Br 0.067421 0.359864 -0.003145 -0.000331 6.840782 -0.020063 6 Cl 0.037836 0.362487 -0.000303 -0.005334 -0.020063 16.928826 7 Cl -0.600282 -0.101397 -0.046606 -0.026077 -0.032422 -0.030573 8 Cl -1.130870 0.140417 -0.034888 -0.017019 -0.030677 -0.047707 7 8 1 Al -0.600282 -1.130870 2 Al -0.101397 0.140417 3 Cl -0.046606 -0.034888 4 Br -0.026077 -0.017019 5 Br -0.032422 -0.030677 6 Cl -0.030573 -0.047707 7 Cl 19.172110 -1.984794 8 Cl -1.984794 19.426852 Mulliken charges: 1 1 Al -0.603235 2 Al 0.067985 3 Cl -0.213940 4 Br -0.172940 5 Br -0.181429 6 Cl -0.225168 7 Cl 0.650041 8 Cl 0.678685 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al -0.603235 2 Al 0.067985 3 Cl -0.213940 4 Br -0.172940 5 Br -0.181429 6 Cl -0.225168 7 Cl 0.650041 8 Cl 0.678685 Electronic spatial extent (au): = 1719.4819 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0031 Y= 0.4365 Z= 0.0343 Tot= 0.4379 Quadrupole moment (field-independent basis, Debye-Ang): XX= -117.9904 YY= -115.5558 ZZ= -94.1349 XY= -2.3663 XZ= 0.1720 YZ= 0.5386 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.7634 YY= -6.3288 ZZ= 15.0922 XY= -2.3663 XZ= 0.1720 YZ= 0.5386 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.6621 YYY= -3.8817 ZZZ= 2.4357 XYY= -1.3426 XXY= -0.5310 XXZ= 0.8352 XZZ= 0.5493 YZZ= 0.5382 YYZ= 2.8217 XYZ= 0.5617 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1840.2057 YYYY= -1362.4497 ZZZZ= -215.6404 XXXY= -69.0277 XXXZ= -0.0348 YYYX= -77.7795 YYYZ= 2.2814 ZZZX= 1.0025 ZZZY= 1.4493 XXYY= -519.7162 XXZZ= -335.6624 YYZZ= -256.4472 XXYZ= 0.4587 YYXZ= 0.4014 ZZXY= -19.7503 N-N= 1.190536527896D+03 E-N=-7.959229049728D+03 KE= 2.354321264696D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 718 LenP2D= 4712. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 3.135628002 -2.247730970 3.803214292 2 13 -1.890491727 2.002992308 -2.932646330 3 17 -0.000526330 0.008579462 0.004115556 4 35 0.004218835 -0.004058895 0.005711026 5 35 0.002209003 0.004984749 0.010399278 6 17 0.012952595 -0.020599170 -0.005518565 7 17 3.451901467 1.870642387 -3.388228631 8 17 -4.715891845 -1.614809871 2.502953374 ------------------------------------------------------------------- Cartesian Forces: Max 4.715891845 RMS 2.077089395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 3.975677601 RMS 1.235647254 Search for a local minimum. Step number 1 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.08882 0.08882 0.15278 0.17088 0.17088 Eigenvalues --- 0.18222 0.20024 0.20159 0.20754 0.21056 Eigenvalues --- 0.21472 0.22649 0.22653 0.24999 9.79843 Eigenvalues --- 13.34537 17.32179 17.34000 RFO step: Lambda=-2.71138173D+00 EMin= 8.88201639D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.773 Iteration 1 RMS(Cart)= 0.05421597 RMS(Int)= 0.00147393 Iteration 2 RMS(Cart)= 0.00119570 RMS(Int)= 0.00087419 Iteration 3 RMS(Cart)= 0.00000175 RMS(Int)= 0.00087419 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087419 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23299 -0.00826 0.00000 -0.00222 -0.00222 4.23077 R2 4.51645 0.00416 0.00000 0.00115 0.00115 4.51759 R3 2.02201 3.97568 0.00000 0.16694 0.16842 2.19042 R4 2.02201 3.82923 0.00000 0.16628 0.16812 2.19013 R5 4.51645 -0.01163 0.00000 -0.00321 -0.00321 4.51324 R6 4.23299 -0.02447 0.00000 -0.00656 -0.00656 4.22643 R7 2.44441 2.75707 0.00000 0.08860 0.08685 2.53126 R8 2.22644 3.51034 0.00000 0.12516 0.12395 2.35040 A1 1.91063 -0.02416 0.00000 -0.00416 -0.00460 1.90603 A2 1.91063 0.21948 0.00000 0.02284 0.02222 1.93285 A3 1.91063 0.20993 0.00000 0.02238 0.02180 1.93243 A4 1.91063 0.18860 0.00000 0.01979 0.01923 1.92986 A5 1.91063 0.19593 0.00000 0.01967 0.01908 1.92971 A6 1.91063 -0.78979 0.00000 -0.08051 -0.07827 1.83236 A7 1.91063 0.01711 0.00000 -0.00002 -0.00012 1.91052 A8 1.92395 -0.16770 0.00000 -0.00337 -0.00265 1.92130 A9 2.03893 -0.13013 0.00000 -0.00331 -0.00277 2.03616 A10 2.06486 -0.13262 0.00000 -0.00574 -0.00532 2.05954 A11 1.94297 -0.16255 0.00000 -0.00310 -0.00248 1.94049 A12 1.56809 0.63991 0.00000 0.01730 0.01482 1.58291 A13 1.35441 0.30332 0.00000 0.04236 0.04194 1.39635 A14 1.44784 -0.15289 0.00000 0.02106 0.02172 1.46956 D1 2.14481 -0.11133 0.00000 -0.01170 -0.01162 2.13320 D2 -2.04398 0.10899 0.00000 0.00931 0.00920 -2.03478 D3 0.05042 -0.01920 0.00000 -0.00379 -0.00361 0.04681 D4 -2.14887 0.12683 0.00000 0.01244 0.01231 -2.13657 D5 2.03992 -0.09212 0.00000 -0.00821 -0.00813 2.03179 D6 -0.05448 0.04055 0.00000 0.00482 0.00457 -0.04991 D7 -2.11450 -0.10279 0.00000 -0.00210 -0.00166 -2.11616 D8 1.95182 0.14758 0.00000 0.00612 0.00558 1.95739 D9 -0.04317 -0.00925 0.00000 0.00089 0.00103 -0.04214 D10 2.00977 0.14754 0.00000 0.00436 0.00374 2.01352 D11 -2.06118 -0.09074 0.00000 -0.00139 -0.00107 -2.06225 D12 0.04248 0.01582 0.00000 -0.00058 -0.00077 0.04171 Item Value Threshold Converged? Maximum Force 3.975678 0.000015 NO RMS Force 1.235647 0.000010 NO Maximum Displacement 0.099810 0.000060 NO RMS Displacement 0.054871 0.000040 NO Predicted change in Energy=-1.403230D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.525372 -0.915370 -1.654472 2 13 0 -2.519206 -0.223932 -2.718908 3 17 0 -0.767603 -3.022057 -1.656582 4 35 0 -0.718929 0.208569 0.295249 5 35 0 -3.282232 -1.195902 -4.762691 6 17 0 -3.389181 1.824518 -2.497412 7 17 0 -1.190562 -0.357670 -2.613866 8 17 0 -2.683763 -0.896240 -1.685514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 1.612084 0.000000 3 Cl 2.238828 3.467875 0.000000 4 Br 2.390607 3.537400 3.774778 0.000000 5 Br 3.581379 2.388302 4.393873 5.841731 0.000000 6 Cl 3.419256 2.236529 5.573953 4.188137 3.777018 7 Cl 1.159122 1.339484 2.862559 3.001002 3.113707 8 Cl 1.158965 1.243777 2.862098 3.000766 3.149124 6 7 8 6 Cl 0.000000 7 Cl 3.099908 0.000000 8 Cl 2.925631 1.838898 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.638457 0.475875 -0.003726 2 13 0 -0.674930 -0.458766 -0.020390 3 17 0 0.732002 2.708688 -0.138430 4 35 0 2.861135 -0.402091 0.058540 5 35 0 -2.938193 0.300453 0.051802 6 17 0 -0.640807 -2.693458 -0.104340 7 17 0 0.043679 0.145752 0.934795 8 17 0 0.051664 0.035189 -0.900760 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8381711 0.3498445 0.2623178 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 1146.8489310384 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 713 LenP2D= 4665. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 2.70D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999868 -0.000269 0.000316 0.016270 Ang= -1.87 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=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2347.41026075 A.U. after 15 cycles NFock= 15 Conv=0.57D-08 -V/T= 1.9986 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 713 LenP2D= 4665. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 2.383602060 -1.694265276 2.854595112 2 13 -1.469479016 1.519324901 -2.221192257 3 17 -0.003073198 0.012774521 0.002378479 4 35 0.001422057 -0.004614508 0.000612879 5 35 0.001846868 0.004532771 0.010053754 6 17 0.012326780 -0.020042892 -0.004639888 7 17 2.602597443 1.403026039 -2.532014136 8 17 -3.529242993 -1.220735557 1.890206056 ------------------------------------------------------------------- Cartesian Forces: Max 3.529242993 RMS 1.564912701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 3.006690978 RMS 0.929856053 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.82D+00 DEPred=-1.40D+00 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0232D-01 Trust test= 1.30D+00 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.08467316 RMS(Int)= 0.03128859 Iteration 2 RMS(Cart)= 0.02982998 RMS(Int)= 0.00481419 Iteration 3 RMS(Cart)= 0.00021260 RMS(Int)= 0.00480809 Iteration 4 RMS(Cart)= 0.00000093 RMS(Int)= 0.00480809 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23077 -0.01306 -0.00443 0.00000 -0.00443 4.22634 R2 4.51759 -0.00119 0.00229 0.00000 0.00229 4.51989 R3 2.19042 3.00669 0.33683 0.00000 0.34385 2.53427 R4 2.19013 2.90385 0.33624 0.00000 0.34507 2.53520 R5 4.51324 -0.01104 -0.00642 0.00000 -0.00642 4.50682 R6 4.22643 -0.02361 -0.01312 0.00000 -0.01312 4.21331 R7 2.53126 2.08806 0.17370 0.00000 0.16500 2.69626 R8 2.35040 2.64230 0.24791 0.00000 0.24145 2.59185 A1 1.90603 -0.01618 -0.00921 0.00000 -0.01165 1.89438 A2 1.93285 0.13083 0.04444 0.00000 0.04072 1.97357 A3 1.93243 0.12479 0.04360 0.00000 0.04012 1.97255 A4 1.92986 0.11144 0.03845 0.00000 0.03515 1.96500 A5 1.92971 0.11586 0.03815 0.00000 0.03470 1.96441 A6 1.83236 -0.47430 -0.15654 0.00000 -0.14266 1.68970 A7 1.91052 0.01082 -0.00023 0.00000 -0.00073 1.90978 A8 1.92130 -0.10621 -0.00530 0.00000 -0.00126 1.92004 A9 2.03616 -0.08511 -0.00554 0.00000 -0.00247 2.03369 A10 2.05954 -0.08959 -0.01065 0.00000 -0.00817 2.05137 A11 1.94049 -0.10414 -0.00495 0.00000 -0.00140 1.93910 A12 1.58291 0.41337 0.02964 0.00000 0.01555 1.59846 A13 1.39635 0.17514 0.08387 0.00000 0.08133 1.47768 A14 1.46956 -0.11379 0.04344 0.00000 0.04617 1.51573 D1 2.13320 -0.07243 -0.02324 0.00000 -0.02240 2.11080 D2 -2.03478 0.06925 0.01839 0.00000 0.01743 -2.01735 D3 0.04681 -0.01084 -0.00722 0.00000 -0.00629 0.04052 D4 -2.13657 0.08180 0.02461 0.00000 0.02347 -2.11310 D5 2.03179 -0.05860 -0.01626 0.00000 -0.01549 2.01630 D6 -0.04991 0.02439 0.00915 0.00000 0.00787 -0.04203 D7 -2.11616 -0.06429 -0.00332 0.00000 -0.00092 -2.11708 D8 1.95739 0.09577 0.01115 0.00000 0.00814 1.96554 D9 -0.04214 -0.00431 0.00206 0.00000 0.00277 -0.03937 D10 2.01352 0.09508 0.00749 0.00000 0.00410 2.01762 D11 -2.06225 -0.05717 -0.00214 0.00000 -0.00028 -2.06254 D12 0.04171 0.00799 -0.00153 0.00000 -0.00247 0.03924 Item Value Threshold Converged? Maximum Force 3.006691 0.000015 NO RMS Force 0.929856 0.000010 NO Maximum Displacement 0.191533 0.000060 NO RMS Displacement 0.113297 0.000040 NO Predicted change in Energy=-2.086759D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.448922 -0.975106 -1.556157 2 13 0 -2.587544 -0.174725 -2.797666 3 17 0 -0.669583 -3.071407 -1.558643 4 35 0 -0.624001 0.140636 0.392030 5 35 0 -3.343044 -1.147454 -4.839917 6 17 0 -3.447170 1.871834 -2.588635 7 17 0 -1.171467 -0.309802 -2.687034 8 17 0 -2.785118 -0.912060 -1.658173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 1.865051 0.000000 3 Cl 2.236483 3.688430 0.000000 4 Br 2.391821 3.758871 3.758248 0.000000 5 Br 3.794797 2.384905 4.649274 6.035366 0.000000 6 Cl 3.628233 2.229587 5.762943 4.455524 3.767654 7 Cl 1.341079 1.426800 3.025164 3.159628 3.170538 8 Cl 1.341568 1.371548 3.024595 3.159419 3.238856 6 7 8 6 Cl 0.000000 7 Cl 3.154052 0.000000 8 Cl 3.009010 2.006275 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.787052 0.495251 -0.012643 2 13 0 -0.808166 -0.470990 -0.021117 3 17 0 1.050218 2.713394 -0.124175 4 35 0 2.949351 -0.524210 0.064600 5 35 0 -3.006897 0.449767 0.053462 6 17 0 -0.938030 -2.695619 -0.093351 7 17 0 -0.000710 0.109718 1.001894 8 17 0 0.023144 0.007220 -1.001619 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7978725 0.3207272 0.2446239 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 1071.8727533152 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 710 LenP2D= 4602. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.14D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999540 -0.000450 0.000588 0.030334 Ang= -3.48 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=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2349.75515830 A.U. after 15 cycles NFock= 15 Conv=0.39D-08 -V/T= 2.0025 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 710 LenP2D= 4602. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 1.288083379 -0.900737205 1.501871916 2 13 -0.964946614 0.893657511 -1.300772618 3 17 -0.007370707 0.019337459 -0.000406450 4 35 -0.002927251 -0.005567813 -0.007188959 5 35 0.001767450 0.004216712 0.010421898 6 17 0.011398394 -0.019819717 -0.003328961 7 17 1.562118730 0.731026196 -1.319379571 8 17 -1.888123381 -0.722113142 1.118782745 ------------------------------------------------------------------- Cartesian Forces: Max 1.888123381 RMS 0.870884428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.613743573 RMS 0.515464849 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.197 exceeds DXMaxT= 0.505 scaled by 0.843 Quartic linear search produced a step of 1.68567. Iteration 1 RMS(Cart)= 0.10476382 RMS(Int)= 0.09683459 Iteration 2 RMS(Cart)= 0.06967810 RMS(Int)= 0.03284838 Iteration 3 RMS(Cart)= 0.02915078 RMS(Int)= 0.01172350 Iteration 4 RMS(Cart)= 0.00017000 RMS(Int)= 0.01172223 Iteration 5 RMS(Cart)= 0.00000126 RMS(Int)= 0.01172223 Iteration 6 RMS(Cart)= 0.00000003 RMS(Int)= 0.01172223 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22634 -0.02069 -0.00747 0.00000 -0.00747 4.21887 R2 4.51989 -0.00946 0.00387 0.00000 0.00387 4.52375 R3 2.53427 1.61374 0.57961 0.00000 0.59309 3.12736 R4 2.53520 1.57283 0.58167 0.00000 0.59855 3.13375 R5 4.50682 -0.01120 -0.01082 0.00000 -0.01082 4.49600 R6 4.21331 -0.02290 -0.02211 0.00000 -0.02211 4.19119 R7 2.69626 1.27591 0.27814 0.00000 0.26057 2.95683 R8 2.59185 1.51143 0.40701 0.00000 0.39257 2.98442 A1 1.89438 -0.00266 -0.01964 0.00000 -0.02551 1.86887 A2 1.97357 0.02124 0.06864 0.00000 0.05893 2.03250 A3 1.97255 0.01934 0.06763 0.00000 0.05850 2.03105 A4 1.96500 0.01667 0.05924 0.00000 0.05073 2.01573 A5 1.96441 0.01768 0.05849 0.00000 0.04968 2.01409 A6 1.68970 -0.07581 -0.24048 0.00000 -0.20186 1.48784 A7 1.90978 0.00390 -0.00123 0.00000 -0.00223 1.90755 A8 1.92004 -0.03286 -0.00213 0.00000 0.00785 1.92789 A9 2.03369 -0.03060 -0.00416 0.00000 0.00354 2.03723 A10 2.05137 -0.03535 -0.01378 0.00000 -0.00721 2.04416 A11 1.93910 -0.03446 -0.00235 0.00000 0.00648 1.94558 A12 1.59846 0.14170 0.02621 0.00000 -0.00912 1.58933 A13 1.47768 0.01602 0.13710 0.00000 0.13047 1.60815 A14 1.51573 -0.08170 0.07783 0.00000 0.08108 1.59682 D1 2.11080 -0.01451 -0.03776 0.00000 -0.03423 2.07657 D2 -2.01735 0.01160 0.02938 0.00000 0.02586 -1.99149 D3 0.04052 -0.00280 -0.01061 0.00000 -0.00876 0.03176 D4 -2.11310 0.01745 0.03956 0.00000 0.03544 -2.07766 D5 2.01630 -0.00788 -0.02610 0.00000 -0.02290 1.99341 D6 -0.04203 0.00728 0.01327 0.00000 0.01058 -0.03145 D7 -2.11708 -0.01943 -0.00155 0.00000 0.00441 -2.11267 D8 1.96554 0.03439 0.01373 0.00000 0.00641 1.97195 D9 -0.03937 0.00074 0.00467 0.00000 0.00613 -0.03324 D10 2.01762 0.03374 0.00691 0.00000 -0.00131 2.01630 D11 -2.06254 -0.01769 -0.00048 0.00000 0.00447 -2.05807 D12 0.03924 0.00014 -0.00417 0.00000 -0.00608 0.03316 Item Value Threshold Converged? Maximum Force 1.613744 0.000015 NO RMS Force 0.515465 0.000010 NO Maximum Displacement 0.341456 0.000060 NO RMS Displacement 0.199825 0.000040 NO Predicted change in Energy=-8.253389D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.307934 -1.080340 -1.383875 2 13 0 -2.711135 -0.086578 -2.940754 3 17 0 -0.493116 -3.158856 -1.377952 4 35 0 -0.453780 0.015183 0.565702 5 35 0 -3.455877 -1.059166 -4.980345 6 17 0 -3.553423 1.956496 -2.752576 7 17 0 -1.159957 -0.234514 -2.798607 8 17 0 -2.941628 -0.930310 -1.625787 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.319571 0.000000 3 Cl 2.232530 4.098884 0.000000 4 Br 2.393867 4.171479 3.722078 0.000000 5 Br 4.189117 2.379180 5.115064 6.397300 0.000000 6 Cl 4.017205 2.217884 6.117344 4.938365 3.750558 7 Cl 1.654928 1.564687 3.318842 3.446680 3.272809 8 Cl 1.658309 1.579288 3.320098 3.447603 3.396191 6 7 8 6 Cl 0.000000 7 Cl 3.245200 0.000000 8 Cl 3.158733 2.243656 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.051584 0.509981 -0.022304 2 13 0 -1.047082 -0.477952 -0.021927 3 17 0 1.562605 2.681821 -0.100786 4 35 0 3.117632 -0.695355 0.073672 5 35 0 -3.134039 0.661759 0.056575 6 17 0 -1.408270 -2.665614 -0.073775 7 17 0 -0.087683 0.060441 1.090696 8 17 0 -0.036315 -0.031972 -1.150467 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7493245 0.2736903 0.2157237 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 972.6788659911 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 708 LenP2D= 4477. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.37D-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= 0.999122 -0.000474 0.000786 0.041878 Ang= -4.80 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2351.49946627 A.U. after 13 cycles NFock= 13 Conv=0.87D-08 -V/T= 2.0066 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 708 LenP2D= 4477. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.405402663 -0.280963305 0.456658187 2 13 -0.563149364 0.397544207 -0.574856108 3 17 -0.012750747 0.026118678 -0.004213159 4 35 -0.008173285 -0.006019087 -0.015895487 5 35 0.002444155 0.003703331 0.011530394 6 17 0.010482538 -0.019732519 -0.001275696 7 17 0.782364507 0.206124306 -0.380875218 8 17 -0.616620468 -0.326775611 0.508927088 ------------------------------------------------------------------- Cartesian Forces: Max 0.782364507 RMS 0.341869587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.666702221 RMS 0.200781754 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.010 exceeds DXMaxT= 0.505 scaled by 0.502 Quartic linear search produced a step of 1.00410. Iteration 1 RMS(Cart)= 0.11384126 RMS(Int)= 0.09971550 Iteration 2 RMS(Cart)= 0.06683939 RMS(Int)= 0.03875961 Iteration 3 RMS(Cart)= 0.03537191 RMS(Int)= 0.01061767 Iteration 4 RMS(Cart)= 0.00014465 RMS(Int)= 0.01061642 Iteration 5 RMS(Cart)= 0.00000073 RMS(Int)= 0.01061642 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.21887 -0.02898 -0.00750 0.00000 -0.00750 4.21137 R2 4.52375 -0.01862 0.00388 0.00000 0.00388 4.52763 R3 3.12736 0.49928 0.59552 0.00000 0.60531 3.73267 R4 3.13375 0.49801 0.60101 0.00000 0.61287 3.74662 R5 4.49600 -0.01216 -0.01086 0.00000 -0.01086 4.48513 R6 4.19119 -0.02227 -0.02220 0.00000 -0.02220 4.16899 R7 2.95683 0.66670 0.26164 0.00000 0.24869 3.20552 R8 2.98442 0.63263 0.39418 0.00000 0.38245 3.36687 A1 1.86887 0.01168 -0.02561 0.00000 -0.03074 1.83813 A2 2.03250 -0.03158 0.05917 0.00000 0.05036 2.08285 A3 2.03105 -0.03096 0.05874 0.00000 0.05041 2.08146 A4 2.01573 -0.02816 0.05094 0.00000 0.04317 2.05890 A5 2.01409 -0.02868 0.04988 0.00000 0.04192 2.05601 A6 1.48784 0.11623 -0.20268 0.00000 -0.16468 1.32316 A7 1.90755 0.00248 -0.00224 0.00000 -0.00312 1.90443 A8 1.92789 0.00208 0.00788 0.00000 0.01686 1.94475 A9 2.03723 -0.00421 0.00356 0.00000 0.01062 2.04786 A10 2.04416 -0.00630 -0.00724 0.00000 -0.00094 2.04322 A11 1.94558 -0.00182 0.00650 0.00000 0.01426 1.95983 A12 1.58933 0.00767 -0.00916 0.00000 -0.04156 1.54777 A13 1.60815 -0.06910 0.13100 0.00000 0.12518 1.73332 A14 1.59682 -0.05473 0.08142 0.00000 0.08150 1.67832 D1 2.07657 0.01946 -0.03437 0.00000 -0.03021 2.04636 D2 -1.99149 -0.02151 0.02596 0.00000 0.02194 -1.96955 D3 0.03176 -0.00054 -0.00880 0.00000 -0.00758 0.02418 D4 -2.07766 -0.01914 0.03558 0.00000 0.03103 -2.04664 D5 1.99341 0.02135 -0.02299 0.00000 -0.01914 1.97426 D6 -0.03145 0.00007 0.01062 0.00000 0.00860 -0.02285 D7 -2.11267 0.00276 0.00443 0.00000 0.01015 -2.10252 D8 1.97195 0.00267 0.00644 0.00000 -0.00008 1.97187 D9 -0.03324 0.00200 0.00615 0.00000 0.00714 -0.02610 D10 2.01630 0.00371 -0.00132 0.00000 -0.00882 2.00748 D11 -2.05807 0.00191 0.00448 0.00000 0.00960 -2.04848 D12 0.03316 -0.00193 -0.00611 0.00000 -0.00735 0.02581 Item Value Threshold Converged? Maximum Force 0.666702 0.000015 NO RMS Force 0.200782 0.000010 NO Maximum Displacement 0.369476 0.000060 NO RMS Displacement 0.209640 0.000040 NO Predicted change in Energy=-3.828368D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.155339 -1.190362 -1.204648 2 13 0 -2.844781 0.007360 -3.095304 3 17 0 -0.305230 -3.250291 -1.182434 4 35 0 -0.273075 -0.120467 0.749162 5 35 0 -3.579426 -0.963010 -5.132914 6 17 0 -3.668546 2.047090 -2.928146 7 17 0 -1.169533 -0.167399 -2.894305 8 17 0 -3.080919 -0.941004 -1.605605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.804164 0.000000 3 Cl 2.228561 4.551998 0.000000 4 Br 2.395921 4.627086 3.678028 0.000000 5 Br 4.621596 2.373431 5.617678 6.800047 0.000000 6 Cl 4.446094 2.206134 6.513191 5.454367 3.732244 7 Cl 1.975245 1.696289 3.630667 3.752424 3.384073 8 Cl 1.982626 1.781673 3.635427 3.755289 3.562428 6 7 8 6 Cl 0.000000 7 Cl 3.339188 0.000000 8 Cl 3.320109 2.431586 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.325815 0.512357 -0.027778 2 13 0 -1.298134 -0.476684 -0.022887 3 17 0 2.032976 2.625145 -0.078104 4 35 0 3.315123 -0.818454 0.081936 5 35 0 -3.284721 0.819310 0.061047 6 17 0 -1.832460 -2.616933 -0.052174 7 17 0 -0.181493 0.024109 1.151727 8 17 0 -0.102783 -0.061362 -1.277081 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7185642 0.2317534 0.1889387 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 896.1890507576 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4336. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 3.31D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999543 -0.000195 0.000515 0.030225 Ang= -3.46 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.08999050 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0084 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4336. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.108284751 -0.078473326 0.121789344 2 13 -0.337898339 0.181184774 -0.259164839 3 17 -0.016373056 0.029000830 -0.007424240 4 35 -0.011783329 -0.005272543 -0.021014959 5 35 0.003422479 0.003084882 0.012687908 6 17 0.009781161 -0.019423848 0.000498023 7 17 0.442795526 0.044541711 -0.089264030 8 17 -0.198229193 -0.154642481 0.241892792 ------------------------------------------------------------------- Cartesian Forces: Max 0.442795526 RMS 0.155061143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.379862876 RMS 0.091042620 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.012 exceeds DXMaxT= 0.505 scaled by 0.501 Quartic linear search produced a step of 1.00295. Iteration 1 RMS(Cart)= 0.11882173 RMS(Int)= 0.10260774 Iteration 2 RMS(Cart)= 0.06590602 RMS(Int)= 0.04455180 Iteration 3 RMS(Cart)= 0.04154449 RMS(Int)= 0.00713718 Iteration 4 RMS(Cart)= 0.00015348 RMS(Int)= 0.00713534 Iteration 5 RMS(Cart)= 0.00000053 RMS(Int)= 0.00713534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.21137 -0.03313 -0.00752 0.00000 -0.00752 4.20385 R2 4.52763 -0.02383 0.00389 0.00000 0.00389 4.53153 R3 3.73267 0.12737 0.60710 0.00000 0.61254 4.34521 R4 3.74662 0.13416 0.61468 0.00000 0.62077 4.36739 R5 4.48513 -0.01321 -0.01090 0.00000 -0.01090 4.47424 R6 4.16899 -0.02157 -0.02227 0.00000 -0.02227 4.14672 R7 3.20552 0.37986 0.24943 0.00000 0.24251 3.44803 R8 3.36687 0.27243 0.38358 0.00000 0.37652 3.74339 A1 1.83813 0.01937 -0.03083 0.00000 -0.03428 1.80385 A2 2.08285 -0.03276 0.05051 0.00000 0.04480 2.12765 A3 2.08146 -0.03153 0.05056 0.00000 0.04516 2.12662 A4 2.05890 -0.02856 0.04329 0.00000 0.03817 2.09707 A5 2.05601 -0.02880 0.04204 0.00000 0.03686 2.09286 A6 1.32316 0.11073 -0.16517 0.00000 -0.13819 1.18497 A7 1.90443 0.00516 -0.00313 0.00000 -0.00405 1.90038 A8 1.94475 -0.00129 0.01691 0.00000 0.02276 1.96751 A9 2.04786 -0.00677 0.01065 0.00000 0.01542 2.06328 A10 2.04322 -0.00618 -0.00094 0.00000 0.00349 2.04671 A11 1.95983 -0.00523 0.01430 0.00000 0.01901 1.97884 A12 1.54777 0.01430 -0.04168 0.00000 -0.06348 1.48429 A13 1.73332 -0.08126 0.12555 0.00000 0.12202 1.85535 A14 1.67832 -0.04376 0.08174 0.00000 0.07997 1.75829 D1 2.04636 0.01919 -0.03030 0.00000 -0.02724 2.01912 D2 -1.96955 -0.02086 0.02201 0.00000 0.01901 -1.95054 D3 0.02418 -0.00051 -0.00760 0.00000 -0.00708 0.01710 D4 -2.04664 -0.01866 0.03112 0.00000 0.02784 -2.01880 D5 1.97426 0.01963 -0.01920 0.00000 -0.01626 1.95801 D6 -0.02285 -0.00057 0.00863 0.00000 0.00746 -0.01539 D7 -2.10252 0.00241 0.01018 0.00000 0.01453 -2.08798 D8 1.97187 0.00164 -0.00008 0.00000 -0.00440 1.96747 D9 -0.02610 0.00101 0.00716 0.00000 0.00754 -0.01856 D10 2.00748 0.00427 -0.00885 0.00000 -0.01409 1.99339 D11 -2.04848 0.00050 0.00963 0.00000 0.01376 -2.03472 D12 0.02581 -0.00082 -0.00737 0.00000 -0.00777 0.01804 Item Value Threshold Converged? Maximum Force 0.379863 0.000015 NO RMS Force 0.091043 0.000010 NO Maximum Displacement 0.389768 0.000060 NO RMS Displacement 0.217536 0.000040 NO Predicted change in Energy=-1.316326D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.994220 -1.304078 -1.020021 2 13 0 -2.986770 0.105848 -3.259185 3 17 0 -0.108692 -3.344342 -0.976178 4 35 0 -0.084291 -0.263191 0.939290 5 35 0 -3.711115 -0.859773 -5.296030 6 17 0 -3.790385 2.142542 -3.113409 7 17 0 -1.197446 -0.109210 -2.974034 8 17 0 -3.203930 -0.945879 -1.594629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.312402 0.000000 3 Cl 2.224581 5.039769 0.000000 4 Br 2.397982 5.117398 3.628100 0.000000 5 Br 5.085586 2.367665 6.149119 7.238023 0.000000 6 Cl 4.907138 2.194349 6.944676 5.995586 3.712683 7 Cl 2.299387 1.824621 3.955110 4.071478 3.503361 8 Cl 2.311125 1.980917 3.964291 4.076635 3.736980 6 7 8 6 Cl 0.000000 7 Cl 3.437025 0.000000 8 Cl 3.491270 2.574636 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.605605 0.509926 -0.030809 2 13 0 -1.557674 -0.472738 -0.024179 3 17 0 2.466609 2.560972 -0.056114 4 35 0 3.540454 -0.901487 0.089977 5 35 0 -3.461495 0.931866 0.067424 6 17 0 -2.218452 -2.565230 -0.028365 7 17 0 -0.276202 -0.003189 1.186852 8 17 0 -0.171171 -0.083535 -1.384386 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7001509 0.1961197 0.1649514 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 835.1452585472 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4188. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.05D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999779 -0.000003 0.000291 0.021008 Ang= -2.41 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.27206738 A.U. after 12 cycles NFock= 12 Conv=0.96D-08 -V/T= 2.0092 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4188. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.020276463 -0.019819348 0.027160284 2 13 -0.193785918 0.080673767 -0.112318471 3 17 -0.018762284 0.029467258 -0.010127633 4 35 -0.014207402 -0.003777992 -0.023665266 5 35 0.004232669 0.002318640 0.013504616 6 17 0.009087376 -0.018731563 0.002071522 7 17 0.260538056 0.003829958 -0.012272308 8 17 -0.067378960 -0.073960720 0.115647255 ------------------------------------------------------------------- Cartesian Forces: Max 0.260538056 RMS 0.079684416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.214496401 RMS 0.049077198 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.015 exceeds DXMaxT= 0.505 scaled by 0.501 Quartic linear search produced a step of 1.00137. Iteration 1 RMS(Cart)= 0.12328826 RMS(Int)= 0.10436234 Iteration 2 RMS(Cart)= 0.06431552 RMS(Int)= 0.04846398 Iteration 3 RMS(Cart)= 0.04587181 RMS(Int)= 0.00483917 Iteration 4 RMS(Cart)= 0.00018329 RMS(Int)= 0.00483691 Iteration 5 RMS(Cart)= 0.00000039 RMS(Int)= 0.00483691 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.20385 -0.03469 -0.00753 0.00000 -0.00753 4.19632 R2 4.53153 -0.02637 0.00390 0.00000 0.00390 4.53543 R3 4.34521 0.01520 0.61338 0.00000 0.61657 4.96178 R4 4.36739 0.02100 0.62162 0.00000 0.62467 4.99206 R5 4.47424 -0.01386 -0.01091 0.00000 -0.01091 4.46333 R6 4.14672 -0.02058 -0.02230 0.00000 -0.02230 4.12442 R7 3.44803 0.21450 0.24284 0.00000 0.23928 3.68732 R8 3.74339 0.11283 0.37703 0.00000 0.37268 4.11607 A1 1.80385 0.02426 -0.03433 0.00000 -0.03686 1.76699 A2 2.12765 -0.02781 0.04486 0.00000 0.04122 2.16887 A3 2.12662 -0.02650 0.04522 0.00000 0.04180 2.16842 A4 2.09707 -0.02413 0.03823 0.00000 0.03488 2.13196 A5 2.09286 -0.02384 0.03691 0.00000 0.03355 2.12642 A6 1.18497 0.08109 -0.13838 0.00000 -0.11940 1.06556 A7 1.90038 0.00820 -0.00406 0.00000 -0.00520 1.89517 A8 1.96751 -0.00849 0.02279 0.00000 0.02653 1.99404 A9 2.06328 -0.01223 0.01544 0.00000 0.01867 2.08194 A10 2.04671 -0.00973 0.00350 0.00000 0.00664 2.05335 A11 1.97884 -0.01190 0.01903 0.00000 0.02163 2.00047 A12 1.48429 0.03618 -0.06357 0.00000 -0.07817 1.40613 A13 1.85535 -0.07704 0.12219 0.00000 0.12024 1.97559 A14 1.75829 -0.04024 0.08008 0.00000 0.07752 1.83581 D1 2.01912 0.01305 -0.02727 0.00000 -0.02529 1.99383 D2 -1.95054 -0.01440 0.01904 0.00000 0.01703 -1.93350 D3 0.01710 -0.00034 -0.00709 0.00000 -0.00693 0.01017 D4 -2.01880 -0.01190 0.02787 0.00000 0.02576 -1.99304 D5 1.95801 0.01270 -0.01628 0.00000 -0.01428 1.94373 D6 -0.01539 -0.00042 0.00747 0.00000 0.00671 -0.00868 D7 -2.08798 -0.00082 0.01455 0.00000 0.01806 -2.06993 D8 1.96747 0.00451 -0.00441 0.00000 -0.00734 1.96013 D9 -0.01856 0.00028 0.00755 0.00000 0.00761 -0.01095 D10 1.99339 0.00839 -0.01411 0.00000 -0.01793 1.97546 D11 -2.03472 -0.00384 0.01378 0.00000 0.01724 -2.01747 D12 0.01804 -0.00003 -0.00778 0.00000 -0.00767 0.01036 Item Value Threshold Converged? Maximum Force 0.214496 0.000015 NO RMS Force 0.049077 0.000010 NO Maximum Displacement 0.404888 0.000060 NO RMS Displacement 0.223851 0.000040 NO Predicted change in Energy=-3.419045D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.826768 -1.420597 -0.831230 2 13 0 -3.135211 0.207777 -3.430533 3 17 0 0.094462 -3.439897 -0.761920 4 35 0 0.110803 -0.410913 1.133894 5 35 0 -3.848701 -0.750080 -5.468172 6 17 0 -3.916964 2.241745 -3.306614 7 17 0 -1.242712 -0.060346 -3.038221 8 17 0 -3.311759 -0.945773 -1.591399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.838865 0.000000 3 Cl 2.220595 5.554981 0.000000 4 Br 2.400045 5.635014 3.573391 0.000000 5 Br 5.575204 2.361891 6.703167 7.705841 0.000000 6 Cl 5.393476 2.182548 7.405948 6.555732 3.691613 7 Cl 2.625662 1.951243 4.288467 4.400165 3.629266 8 Cl 2.641685 2.178132 4.302445 4.407634 3.918669 6 7 8 6 Cl 0.000000 7 Cl 3.538825 0.000000 8 Cl 3.669946 2.675487 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.889433 0.506122 -0.032421 2 13 0 -1.823739 -0.468144 -0.025722 3 17 0 2.873965 2.496533 -0.034747 4 35 0 3.788815 -0.955200 0.098344 5 35 0 -3.661742 1.011698 0.075991 6 17 0 -2.577551 -2.516249 -0.002279 7 17 0 -0.369147 -0.024622 1.196898 8 17 0 -0.239125 -0.101023 -1.474335 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6907392 0.1665972 0.1439675 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 785.3235689836 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 687 LenP2D= 4082. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.26D-02 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999894 0.000145 0.000132 0.014533 Ang= 1.67 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.30637304 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 687 LenP2D= 4082. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000012382 -0.006866830 0.007225047 2 13 -0.100352350 0.032368701 -0.041525662 3 17 -0.020327117 0.028440371 -0.012492674 4 35 -0.015843939 -0.001729567 -0.024671198 5 35 0.004711495 0.001420816 0.013923826 6 17 0.008299907 -0.017632189 0.003481566 7 17 0.152586525 -0.000276408 -0.001342014 8 17 -0.029086903 -0.035724894 0.055401108 ------------------------------------------------------------------- Cartesian Forces: Max 0.152586525 RMS 0.042948119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.112631518 RMS 0.031928518 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08299 0.08883 0.08904 0.15015 0.17088 Eigenvalues --- 0.17096 0.18851 0.18904 0.19155 0.19234 Eigenvalues --- 0.19983 0.21306 0.22522 0.22774 0.26596 Eigenvalues --- 14.41494 16.40645 17.35117 RFO step: Lambda=-6.73453311D-02 EMin= 8.29889409D-02 Quartic linear search produced a step of -0.04693. Iteration 1 RMS(Cart)= 0.16605388 RMS(Int)= 0.00691806 Iteration 2 RMS(Cart)= 0.00718438 RMS(Int)= 0.00179831 Iteration 3 RMS(Cart)= 0.00001919 RMS(Int)= 0.00179827 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00179827 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.19632 -0.03469 0.00035 -0.14592 -0.14557 4.05075 R2 4.53543 -0.02712 -0.00018 -0.17393 -0.17411 4.36132 R3 4.96178 -0.01342 -0.02894 0.01947 -0.00972 4.95207 R4 4.99206 -0.01129 -0.02932 0.01933 -0.01107 4.98100 R5 4.46333 -0.01401 0.00051 -0.08984 -0.08933 4.37400 R6 4.12442 -0.01921 0.00105 -0.08101 -0.07996 4.04446 R7 3.68732 0.11263 -0.01123 0.01544 0.00538 3.69269 R8 4.11607 0.04051 -0.01749 0.01531 -0.00162 4.11446 A1 1.76699 0.02837 0.00173 0.08383 0.08326 1.85026 A2 2.16887 -0.02496 -0.00193 -0.06694 -0.06737 2.10151 A3 2.16842 -0.02367 -0.00196 -0.06237 -0.06234 2.10608 A4 2.13196 -0.02193 -0.00164 -0.05902 -0.05954 2.07242 A5 2.12642 -0.02125 -0.00157 -0.05530 -0.05519 2.07122 A6 1.06556 0.06072 0.00560 0.14351 0.14790 1.21347 A7 1.89517 0.01087 0.00024 0.02643 0.02281 1.91799 A8 1.99404 -0.01350 -0.00125 -0.04829 -0.04910 1.94494 A9 2.08194 -0.01610 -0.00088 -0.05893 -0.06165 2.02030 A10 2.05335 -0.01231 -0.00031 -0.04509 -0.04567 2.00768 A11 2.00047 -0.01640 -0.00102 -0.05884 -0.06102 1.93946 A12 1.40613 0.05150 0.00367 0.20772 0.21449 1.62062 A13 1.97559 -0.07159 -0.00564 -0.19038 -0.19555 1.78004 A14 1.83581 -0.04063 -0.00364 -0.16087 -0.16685 1.66895 D1 1.99383 0.00843 0.00119 0.01436 0.01215 2.00598 D2 -1.93350 -0.00941 -0.00080 -0.01849 -0.01609 -1.94959 D3 0.01017 -0.00010 0.00033 -0.00023 0.00014 0.01031 D4 -1.99304 -0.00674 -0.00121 -0.00751 -0.00571 -1.99875 D5 1.94373 0.00734 0.00067 0.01077 0.00867 1.95239 D6 -0.00868 -0.00026 -0.00031 -0.00014 -0.00041 -0.00910 D7 -2.06993 -0.00339 -0.00085 -0.02069 -0.02119 -2.09112 D8 1.96013 0.00661 0.00034 0.03498 0.03406 1.99419 D9 -0.01095 -0.00003 -0.00036 -0.00025 -0.00076 -0.01171 D10 1.97546 0.01160 0.00084 0.05388 0.05164 2.02711 D11 -2.01747 -0.00766 -0.00081 -0.03647 -0.03505 -2.05252 D12 0.01036 0.00023 0.00036 0.00063 0.00108 0.01144 Item Value Threshold Converged? Maximum Force 0.112632 0.000015 NO RMS Force 0.031929 0.000010 NO Maximum Displacement 0.305939 0.000060 NO RMS Displacement 0.170464 0.000040 NO Predicted change in Energy=-4.120360D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.890232 -1.373948 -0.899872 2 13 0 -3.030681 0.148870 -3.331425 3 17 0 -0.046455 -3.344410 -0.913616 4 35 0 -0.038573 -0.329799 0.973861 5 35 0 -3.748155 -0.822033 -5.306276 6 17 0 -3.805510 2.137719 -3.174191 7 17 0 -1.093582 -0.002629 -3.123666 8 17 0 -3.423662 -0.991854 -1.519010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.579517 0.000000 3 Cl 2.143565 5.191763 0.000000 4 Br 2.307909 5.264724 3.556756 0.000000 5 Br 5.280978 2.314619 6.273789 7.310500 0.000000 6 Cl 5.099331 2.140234 7.020999 6.122482 3.648178 7 Cl 2.620521 1.954090 4.141050 4.243797 3.532982 8 Cl 2.635829 2.177276 4.160114 4.255766 3.804933 6 7 8 6 Cl 0.000000 7 Cl 3.455169 0.000000 8 Cl 3.560851 2.997125 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.782327 0.518918 -0.030369 2 13 0 -1.658869 -0.466228 -0.005728 3 17 0 2.602403 2.499393 -0.038399 4 35 0 3.585731 -0.916382 0.088330 5 35 0 -3.479302 0.961858 0.057927 6 17 0 -2.327837 -2.499226 -0.007113 7 17 0 -0.356412 -0.025332 1.382683 8 17 0 -0.231681 -0.108755 -1.610684 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6763627 0.1856500 0.1603179 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 798.6934360837 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 686 LenP2D= 4118. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 9.51D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.000534 -0.000005 -0.007205 Ang= 0.83 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.35148363 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 686 LenP2D= 4118. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.010803331 -0.000625023 -0.004776554 2 13 -0.099290971 0.023777083 -0.030021377 3 17 -0.012780117 0.014673594 -0.010278683 4 35 -0.008880695 0.003605904 -0.011482048 5 35 0.000702604 -0.002794431 0.003662193 6 17 0.003819129 -0.005678637 0.003288236 7 17 0.120641818 -0.011213620 0.017485165 8 17 0.006591563 -0.021744870 0.032123068 ------------------------------------------------------------------- Cartesian Forces: Max 0.120641818 RMS 0.034633025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.103747792 RMS 0.021879814 Search for a local minimum. Step number 8 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -4.51D-02 DEPred=-4.12D-02 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 4.91D-01 DXNew= 8.4853D-01 1.4715D+00 Trust test= 1.09D+00 RLast= 4.91D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08232 0.08830 0.09267 0.14933 0.14992 Eigenvalues --- 0.17142 0.19124 0.19317 0.19507 0.19612 Eigenvalues --- 0.20438 0.20740 0.21321 0.22109 0.26875 Eigenvalues --- 15.14785 15.67564 17.31071 RFO step: Lambda=-1.13722096D-02 EMin= 8.23228646D-02 Quartic linear search produced a step of 1.10304. Iteration 1 RMS(Cart)= 0.22986346 RMS(Int)= 0.02246391 Iteration 2 RMS(Cart)= 0.02391465 RMS(Int)= 0.00455592 Iteration 3 RMS(Cart)= 0.00005259 RMS(Int)= 0.00455576 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00455576 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.05075 -0.01845 -0.16056 -0.08191 -0.24248 3.80827 R2 4.36132 -0.01097 -0.19205 -0.08788 -0.27993 4.08138 R3 4.95207 -0.01804 -0.01072 -0.04255 -0.05406 4.89801 R4 4.98100 -0.01949 -0.01221 -0.04382 -0.05828 4.92271 R5 4.37400 -0.00217 -0.09854 0.02891 -0.06963 4.30437 R6 4.04446 -0.00642 -0.08820 -0.00067 -0.08887 3.95558 R7 3.69269 0.10375 0.00593 -0.00857 -0.00019 3.69251 R8 4.11446 0.02502 -0.00178 -0.02332 -0.02365 4.09080 A1 1.85026 0.02312 0.09184 0.11670 0.20492 2.05518 A2 2.10151 -0.01673 -0.07431 -0.05117 -0.12082 1.98068 A3 2.10608 -0.01529 -0.06876 -0.04332 -0.10585 2.00024 A4 2.07242 -0.01454 -0.06567 -0.04252 -0.10423 1.96818 A5 2.07122 -0.01346 -0.06088 -0.03405 -0.08921 1.98202 A6 1.21347 0.03184 0.16314 -0.00631 0.15501 1.36847 A7 1.91799 0.00770 0.02516 0.04238 0.05891 1.97690 A8 1.94494 -0.00066 -0.05416 0.01536 -0.03497 1.90997 A9 2.02030 -0.00725 -0.06800 -0.03368 -0.10553 1.91477 A10 2.00768 -0.00305 -0.05038 -0.00613 -0.05570 1.95198 A11 1.93946 -0.00469 -0.06731 -0.01080 -0.07918 1.86028 A12 1.62062 0.00677 0.23659 -0.01918 0.22382 1.84444 A13 1.78004 -0.03040 -0.21570 0.01200 -0.20315 1.57689 A14 1.66895 -0.00821 -0.18405 0.01344 -0.17576 1.49320 D1 2.00598 -0.00018 0.01341 -0.04390 -0.03884 1.96714 D2 -1.94959 -0.00092 -0.01774 0.03682 0.02705 -1.92254 D3 0.01031 0.00014 0.00015 0.00233 0.00240 0.01271 D4 -1.99875 0.00164 -0.00630 0.05465 0.05515 -1.94360 D5 1.95239 -0.00080 0.00956 -0.04782 -0.04454 1.90785 D6 -0.00910 -0.00037 -0.00046 -0.00208 -0.00241 -0.01151 D7 -2.09112 0.00482 -0.02337 0.03970 0.01496 -2.07616 D8 1.99419 -0.00270 0.03757 -0.02684 0.00766 2.00184 D9 -0.01171 -0.00018 -0.00084 -0.00257 -0.00385 -0.01556 D10 2.02711 0.00119 0.05697 -0.00020 0.04580 2.07291 D11 -2.05252 0.00170 -0.03866 0.02105 -0.01114 -2.06366 D12 0.01144 0.00024 0.00119 0.00250 0.00409 0.01553 Item Value Threshold Converged? Maximum Force 0.103748 0.000015 NO RMS Force 0.021880 0.000010 NO Maximum Displacement 0.502849 0.000060 NO RMS Displacement 0.241144 0.000040 NO Predicted change in Energy=-6.974867D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.962410 -1.321721 -0.968808 2 13 0 -2.878669 0.074575 -3.199530 3 17 0 -0.267982 -3.201755 -1.179713 4 35 0 -0.280188 -0.182774 0.734717 5 35 0 -3.623268 -0.961984 -5.086160 6 17 0 -3.632850 2.013521 -2.968870 7 17 0 -0.925106 0.046178 -3.170054 8 17 0 -3.506376 -1.044124 -1.455777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.255428 0.000000 3 Cl 2.015251 4.650772 0.000000 4 Br 2.159774 4.721930 3.574833 0.000000 5 Br 4.915502 2.277775 5.615589 6.757659 0.000000 6 Cl 4.717557 2.093204 6.459297 5.457162 3.651937 7 Cl 2.591915 1.953991 3.865532 3.964288 3.459469 8 Cl 2.604987 2.164759 3.901124 3.993554 3.633193 6 7 8 6 Cl 0.000000 7 Cl 3.353027 0.000000 8 Cl 3.413890 3.284883 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.658971 0.575366 -0.030197 2 13 0 -1.416646 -0.489442 0.037423 3 17 0 2.112624 2.538865 -0.019871 4 35 0 3.292604 -0.834758 0.055901 5 35 0 -3.247617 0.865444 0.028191 6 17 0 -1.895246 -2.526646 -0.010009 7 17 0 -0.285855 -0.043813 1.567392 8 17 0 -0.209451 -0.097290 -1.716166 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6590122 0.2204351 0.1885081 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 826.6732449294 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 5 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 698 LenP2D= 4207. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.19D-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= 0.999812 -0.002117 -0.000910 -0.019226 Ang= -2.22 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.36372574 A.U. after 12 cycles NFock= 12 Conv=0.88D-08 -V/T= 2.0094 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 698 LenP2D= 4207. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.036480454 0.013982845 -0.032715284 2 13 -0.097247991 0.014018121 -0.023566047 3 17 0.005103931 -0.023650765 -0.008725048 4 35 0.007369421 0.021595523 0.023585963 5 35 -0.003245510 -0.006096113 -0.006887248 6 17 -0.002556287 0.010429169 0.002462943 7 17 0.105041029 -0.013068973 0.021167960 8 17 0.022015861 -0.017209807 0.024676761 ------------------------------------------------------------------- Cartesian Forces: Max 0.105041029 RMS 0.034036129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.100064530 RMS 0.020687280 Search for a local minimum. Step number 9 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.22D-02 DEPred=-6.97D-03 R= 1.76D+00 TightC=F SS= 1.41D+00 RLast= 6.52D-01 DXNew= 1.4270D+00 1.9551D+00 Trust test= 1.76D+00 RLast= 6.52D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07643 0.08948 0.10514 0.11602 0.14882 Eigenvalues --- 0.17133 0.18521 0.20100 0.20130 0.20201 Eigenvalues --- 0.20747 0.21693 0.21785 0.21826 0.27451 Eigenvalues --- 14.74034 15.72421 17.28762 RFO step: Lambda=-8.98035062D-03 EMin= 7.64318984D-02 Quartic linear search produced a step of -0.25748. Iteration 1 RMS(Cart)= 0.04777175 RMS(Int)= 0.00306925 Iteration 2 RMS(Cart)= 0.00276629 RMS(Int)= 0.00077324 Iteration 3 RMS(Cart)= 0.00000149 RMS(Int)= 0.00077324 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.80827 0.02474 0.06243 0.01885 0.08128 3.88955 R2 4.08138 0.03232 0.07208 0.14527 0.21735 4.29873 R3 4.89801 -0.01541 0.01392 0.03002 0.04408 4.94209 R4 4.92271 -0.01970 0.01501 0.02930 0.04462 4.96733 R5 4.30437 0.00954 0.01793 0.04246 0.06038 4.36475 R6 3.95558 0.01085 0.02288 0.01111 0.03399 3.98958 R7 3.69251 0.10006 0.00005 0.02201 0.02171 3.71422 R8 4.09080 0.02213 0.00609 0.02195 0.02779 4.11860 A1 2.05518 0.01233 -0.05276 0.10120 0.04873 2.10391 A2 1.98068 -0.00889 0.03111 -0.05122 -0.02109 1.95959 A3 2.00024 -0.00769 0.02725 -0.04325 -0.01728 1.98295 A4 1.96818 -0.00703 0.02684 -0.04172 -0.01569 1.95249 A5 1.98202 -0.00612 0.02297 -0.03381 -0.01198 1.97003 A6 1.36847 0.01660 -0.03991 0.03240 -0.00735 1.36112 A7 1.97690 0.00301 -0.01517 0.03056 0.01648 1.99338 A8 1.90997 0.00666 0.00900 -0.00338 0.00471 1.91468 A9 1.91477 0.00240 0.02717 -0.04010 -0.01234 1.90243 A10 1.95198 0.00324 0.01434 -0.01961 -0.00558 1.94641 A11 1.86028 0.00596 0.02039 -0.02082 -0.00046 1.85982 A12 1.84444 -0.02327 -0.05763 0.05367 -0.00498 1.83946 A13 1.57689 -0.00450 0.05231 -0.04565 0.00676 1.58365 A14 1.49320 0.01116 0.04525 -0.04046 0.00555 1.49874 D1 1.96714 -0.00126 0.01000 -0.03097 -0.01950 1.94764 D2 -1.92254 0.00039 -0.00696 0.02360 0.01531 -1.90723 D3 0.01271 0.00032 -0.00062 0.00138 0.00078 0.01348 D4 -1.94360 0.00206 -0.01420 0.03974 0.02437 -1.91923 D5 1.90785 -0.00138 0.01147 -0.03224 -0.01975 1.88810 D6 -0.01151 -0.00053 0.00062 -0.00130 -0.00069 -0.01219 D7 -2.07616 0.00640 -0.00385 0.01730 0.01391 -2.06225 D8 2.00184 -0.00495 -0.00197 -0.00560 -0.00711 1.99473 D9 -0.01556 -0.00020 0.00099 -0.00204 -0.00094 -0.01650 D10 2.07291 -0.00363 -0.01179 0.00750 -0.00242 2.07049 D11 -2.06366 0.00513 0.00287 0.00812 0.01002 -2.05364 D12 0.01553 0.00020 -0.00105 0.00209 0.00093 0.01646 Item Value Threshold Converged? Maximum Force 0.100065 0.000015 NO RMS Force 0.020687 0.000010 NO Maximum Displacement 0.167230 0.000060 NO RMS Displacement 0.050119 0.000040 NO Predicted change in Energy=-6.670201D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.952581 -1.339243 -0.958259 2 13 0 -2.884753 0.080949 -3.213149 3 17 0 -0.268283 -3.261224 -1.230596 4 35 0 -0.258671 -0.106550 0.823211 5 35 0 -3.644549 -0.986868 -5.115074 6 17 0 -3.631636 2.039709 -2.963026 7 17 0 -0.919919 0.048143 -3.174920 8 17 0 -3.516456 -1.053000 -1.462382 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.291620 0.000000 3 Cl 2.058263 4.684715 0.000000 4 Br 2.274792 4.819093 3.764331 0.000000 5 Br 4.964874 2.309728 5.626814 6.892196 0.000000 6 Cl 4.755391 2.111193 6.512554 5.506261 3.713710 7 Cl 2.615242 1.965479 3.893191 4.055395 3.501293 8 Cl 2.628599 2.179467 3.934541 4.090583 3.655535 6 7 8 6 Cl 0.000000 7 Cl 3.371149 0.000000 8 Cl 3.439484 3.299592 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.657247 0.634454 -0.032232 2 13 0 -1.425669 -0.516522 0.042897 3 17 0 2.016383 2.660971 -0.005829 4 35 0 3.382114 -0.846464 0.047729 5 35 0 -3.303490 0.828238 0.026968 6 17 0 -1.841969 -2.585595 -0.009662 7 17 0 -0.288502 -0.048578 1.576190 8 17 0 -0.224872 -0.079455 -1.722644 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6313740 0.2150257 0.1825242 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 817.0383411164 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= 4185. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.72D-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= 0.999960 -0.002021 -0.000471 -0.008663 Ang= -1.02 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.37018657 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 697 LenP2D= 4185. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.021753299 0.018071753 -0.009342027 2 13 -0.095455109 0.013810363 -0.025493175 3 17 -0.000357120 -0.004861943 -0.004406904 4 35 -0.003488784 -0.000598768 -0.005975438 5 35 -0.000256917 -0.001530396 0.000123186 6 17 -0.000458206 0.003963245 0.001188833 7 17 0.097774165 -0.013615835 0.021674703 8 17 0.023995270 -0.015238418 0.022230823 ------------------------------------------------------------------- Cartesian Forces: Max 0.097774165 RMS 0.030596646 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.093034290 RMS 0.017989360 Search for a local minimum. Step number 10 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 DE= -6.46D-03 DEPred=-6.67D-03 R= 9.69D-01 TightC=F SS= 1.41D+00 RLast= 2.64D-01 DXNew= 2.4000D+00 7.9328D-01 Trust test= 9.69D-01 RLast= 2.64D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08000 0.08415 0.09129 0.14672 0.14886 Eigenvalues --- 0.17104 0.18559 0.19175 0.20042 0.20076 Eigenvalues --- 0.20847 0.21670 0.21811 0.21900 0.26475 Eigenvalues --- 13.69817 15.71536 17.17389 RFO step: Lambda=-3.37728844D-03 EMin= 8.00030432D-02 Quartic linear search produced a step of 0.10805. Iteration 1 RMS(Cart)= 0.03505301 RMS(Int)= 0.00084230 Iteration 2 RMS(Cart)= 0.00083719 RMS(Int)= 0.00016945 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00016945 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.88955 0.00500 0.00878 0.02725 0.03604 3.92559 R2 4.29873 -0.00607 0.02349 -0.05299 -0.02950 4.26923 R3 4.94209 -0.01687 0.00476 0.04055 0.04535 4.98745 R4 4.96733 -0.02159 0.00482 0.04012 0.04498 5.01231 R5 4.36475 0.00069 0.00652 0.01073 0.01725 4.38201 R6 3.98958 0.00398 0.00367 0.02292 0.02659 4.01616 R7 3.71422 0.09303 0.00235 0.02623 0.02852 3.74274 R8 4.11860 0.01862 0.00300 0.02800 0.03095 4.14954 A1 2.10391 0.00776 0.00527 0.07328 0.07862 2.18253 A2 1.95959 -0.00666 -0.00228 -0.03369 -0.03629 1.92330 A3 1.98295 -0.00551 -0.00187 -0.02645 -0.02870 1.95425 A4 1.95249 -0.00540 -0.00170 -0.02600 -0.02789 1.92461 A5 1.97003 -0.00454 -0.00129 -0.01877 -0.02032 1.94971 A6 1.36112 0.01584 -0.00079 -0.00416 -0.00503 1.35609 A7 1.99338 0.00195 0.00178 0.02403 0.02579 2.01917 A8 1.91468 0.00554 0.00051 0.00661 0.00704 1.92172 A9 1.90243 0.00289 -0.00133 -0.02097 -0.02226 1.88018 A10 1.94641 0.00324 -0.00060 -0.00846 -0.00910 1.93731 A11 1.85982 0.00555 -0.00005 -0.00074 -0.00084 1.85897 A12 1.83946 -0.02122 -0.00054 -0.00356 -0.00421 1.83525 A13 1.58365 -0.00486 0.00073 0.00382 0.00464 1.58829 A14 1.49874 0.01024 0.00060 0.00386 0.00454 1.50329 D1 1.94764 0.00042 -0.00211 -0.02623 -0.02788 1.91976 D2 -1.90723 -0.00082 0.00165 0.02114 0.02248 -1.88476 D3 0.01348 0.00025 0.00008 0.00148 0.00152 0.01501 D4 -1.91923 0.00026 0.00263 0.03521 0.03745 -1.88179 D5 1.88810 -0.00006 -0.00213 -0.02967 -0.03155 1.85655 D6 -0.01219 -0.00047 -0.00007 -0.00134 -0.00137 -0.01356 D7 -2.06225 0.00532 0.00150 0.02144 0.02303 -2.03922 D8 1.99473 -0.00397 -0.00077 -0.00884 -0.00957 1.98516 D9 -0.01650 -0.00012 -0.00010 -0.00180 -0.00185 -0.01835 D10 2.07049 -0.00332 -0.00026 -0.00271 -0.00289 2.06760 D11 -2.05364 0.00414 0.00108 0.01359 0.01467 -2.03897 D12 0.01646 0.00012 0.00010 0.00179 0.00184 0.01829 Item Value Threshold Converged? Maximum Force 0.093034 0.000015 NO RMS Force 0.017989 0.000010 NO Maximum Displacement 0.108846 0.000060 NO RMS Displacement 0.034983 0.000040 NO Predicted change in Energy=-1.752469D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.937053 -1.348600 -0.929285 2 13 0 -2.880738 0.087237 -3.216564 3 17 0 -0.280442 -3.286474 -1.288195 4 35 0 -0.293089 -0.062239 0.812692 5 35 0 -3.647114 -1.022803 -5.102719 6 17 0 -3.616955 2.062647 -2.947339 7 17 0 -0.901124 0.054320 -3.164487 8 17 0 -3.520334 -1.062173 -1.458297 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.327339 0.000000 3 Cl 2.077333 4.675690 0.000000 4 Br 2.259181 4.790946 3.848322 0.000000 5 Br 4.986796 2.318859 5.568598 6.867624 0.000000 6 Cl 4.784456 2.125262 6.519063 5.449867 3.763851 7 Cl 2.639243 1.980573 3.881575 4.025076 3.529505 8 Cl 2.652402 2.195843 3.933618 4.070917 3.646839 6 7 8 6 Cl 0.000000 7 Cl 3.384711 0.000000 8 Cl 3.462814 3.319322 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.685396 0.662221 -0.034962 2 13 0 -1.417089 -0.536926 0.053466 3 17 0 1.933516 2.724067 0.015415 4 35 0 3.363669 -0.848593 0.033868 5 35 0 -3.298675 0.817904 0.019202 6 17 0 -1.787050 -2.628993 -0.002463 7 17 0 -0.263348 -0.061044 1.591349 8 17 0 -0.222106 -0.066660 -1.727712 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6141361 0.2175403 0.1831274 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 813.2706703992 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= 4178. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.08D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.001890 -0.000523 -0.004266 Ang= -0.54 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=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.37276507 A.U. after 10 cycles NFock= 10 Conv=0.89D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 697 LenP2D= 4178. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.022450313 0.010847724 -0.015793215 2 13 -0.089189481 0.013407337 -0.022693435 3 17 -0.001831807 0.002442594 -0.001403212 4 35 -0.001625741 -0.000582609 -0.003024041 5 35 0.000653589 0.000608169 0.001756169 6 17 0.000756990 -0.000494532 -0.000002392 7 17 0.088442214 -0.013400076 0.021525739 8 17 0.025244549 -0.012828606 0.019634387 ------------------------------------------------------------------- Cartesian Forces: Max 0.089189481 RMS 0.028285051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.084354549 RMS 0.016317647 Search for a local minimum. Step number 11 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 DE= -2.58D-03 DEPred=-1.75D-03 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 1.56D-01 DXNew= 2.4000D+00 4.6913D-01 Trust test= 1.47D+00 RLast= 1.56D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05511 0.08173 0.09362 0.14860 0.14948 Eigenvalues --- 0.17213 0.18378 0.18692 0.19979 0.20022 Eigenvalues --- 0.20835 0.21629 0.21950 0.22108 0.27623 Eigenvalues --- 11.15236 15.72964 17.10669 RFO step: Lambda=-1.72495896D-03 EMin= 5.51058886D-02 Quartic linear search produced a step of 1.07227. Iteration 1 RMS(Cart)= 0.04981041 RMS(Int)= 0.00206081 Iteration 2 RMS(Cart)= 0.00190738 RMS(Int)= 0.00059313 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00059313 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.92559 -0.00261 0.03864 -0.03410 0.00454 3.93013 R2 4.26923 -0.00313 -0.03163 0.01712 -0.01451 4.25472 R3 4.98745 -0.01726 0.04863 0.00047 0.04921 5.03666 R4 5.01231 -0.02253 0.04823 -0.00045 0.04789 5.06021 R5 4.38201 -0.00194 0.01850 -0.03622 -0.01772 4.36428 R6 4.01616 -0.00072 0.02851 -0.01673 0.01178 4.02794 R7 3.74274 0.08435 0.03058 0.01004 0.04050 3.78324 R8 4.14954 0.01510 0.03318 0.00340 0.03644 4.18598 A1 2.18253 0.00379 0.08431 0.03658 0.12101 2.30355 A2 1.92330 -0.00452 -0.03891 -0.01776 -0.05780 1.86550 A3 1.95425 -0.00365 -0.03078 -0.01380 -0.04596 1.90829 A4 1.92461 -0.00349 -0.02990 -0.01104 -0.04162 1.88299 A5 1.94971 -0.00291 -0.02179 -0.00694 -0.02965 1.92007 A6 1.35609 0.01437 -0.00539 -0.00826 -0.01397 1.34213 A7 2.01917 0.00041 0.02766 0.00852 0.03612 2.05529 A8 1.92172 0.00440 0.00755 0.00475 0.01188 1.93360 A9 1.88018 0.00406 -0.02386 -0.00195 -0.02567 1.85450 A10 1.93731 0.00322 -0.00975 -0.00254 -0.01244 1.92486 A11 1.85897 0.00517 -0.00090 0.00636 0.00511 1.86409 A12 1.83525 -0.01936 -0.00451 -0.01785 -0.02267 1.81258 A13 1.58829 -0.00461 0.00498 0.01296 0.01826 1.60656 A14 1.50329 0.00959 0.00487 0.01311 0.01828 1.52157 D1 1.91976 0.00122 -0.02989 -0.01444 -0.04275 1.87701 D2 -1.88476 -0.00164 0.02410 0.00999 0.03303 -1.85172 D3 0.01501 0.00015 0.00163 0.00110 0.00257 0.01758 D4 -1.88179 -0.00097 0.04015 0.01972 0.05852 -1.82326 D5 1.85655 0.00117 -0.03383 -0.01510 -0.04809 1.80847 D6 -0.01356 -0.00038 -0.00147 -0.00100 -0.00233 -0.01589 D7 -2.03922 0.00358 0.02469 0.00839 0.03342 -2.00580 D8 1.98516 -0.00302 -0.01027 -0.00474 -0.01474 1.97042 D9 -0.01835 0.00001 -0.00198 -0.00121 -0.00297 -0.02132 D10 2.06760 -0.00272 -0.00310 -0.00320 -0.00583 2.06177 D11 -2.03897 0.00320 0.01573 0.00968 0.02543 -2.01355 D12 0.01829 0.00000 0.00197 0.00119 0.00293 0.02123 Item Value Threshold Converged? Maximum Force 0.084355 0.000015 NO RMS Force 0.016318 0.000010 NO Maximum Displacement 0.171509 0.000060 NO RMS Displacement 0.049455 0.000040 NO Predicted change in Energy=-1.698549D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.913093 -1.369398 -0.886136 2 13 0 -2.881458 0.093708 -3.226685 3 17 0 -0.311049 -3.298122 -1.378954 4 35 0 -0.337304 0.002546 0.803686 5 35 0 -3.647354 -1.060990 -5.074324 6 17 0 -3.591697 2.081954 -2.933934 7 17 0 -0.881740 0.051291 -3.140999 8 17 0 -3.513155 -1.079075 -1.456848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.390178 0.000000 3 Cl 2.079736 4.639571 0.000000 4 Br 2.251502 4.767066 3.957147 0.000000 5 Br 5.011210 2.309480 5.458155 6.829242 0.000000 6 Cl 4.824959 2.131494 6.490442 5.374460 3.802955 7 Cl 2.665286 2.002002 3.827409 3.982377 3.552961 8 Cl 2.677746 2.215126 3.896630 4.045485 3.620010 6 7 8 6 Cl 0.000000 7 Cl 3.392688 0.000000 8 Cl 3.489993 3.322414 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.724509 0.715338 -0.041313 2 13 0 -1.413053 -0.564421 0.064671 3 17 0 1.789889 2.792139 0.047702 4 35 0 3.345414 -0.846308 0.015167 5 35 0 -3.285954 0.785706 0.009024 6 17 0 -1.708491 -2.674652 0.010755 7 17 0 -0.225186 -0.068783 1.598075 8 17 0 -0.216800 -0.039343 -1.724198 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5993446 0.2215143 0.1846043 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 811.3528190030 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= 698 LenP2D= 4168. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.60D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 -0.002594 -0.000749 -0.007245 Ang= -0.89 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.37502856 A.U. after 10 cycles NFock= 10 Conv=0.94D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 698 LenP2D= 4168. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.025374082 0.010757873 -0.021746533 2 13 -0.077332153 0.012190712 -0.016269800 3 17 -0.000739768 0.003878768 0.001871619 4 35 -0.000015642 -0.002018454 -0.001137374 5 35 0.000122077 0.001004268 -0.000264198 6 17 0.000787523 -0.002700414 -0.001035021 7 17 0.077323721 -0.012750322 0.020823464 8 17 0.025228325 -0.010362432 0.017757844 ------------------------------------------------------------------- Cartesian Forces: Max 0.077332153 RMS 0.025244590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073593983 RMS 0.014405777 Search for a local minimum. Step number 12 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 DE= -2.26D-03 DEPred=-1.70D-03 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 2.13D-01 DXNew= 2.4000D+00 6.3949D-01 Trust test= 1.33D+00 RLast= 2.13D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05305 0.08232 0.09319 0.14858 0.15003 Eigenvalues --- 0.16936 0.17410 0.18839 0.19860 0.19908 Eigenvalues --- 0.20779 0.21483 0.21884 0.22292 0.26616 Eigenvalues --- 9.74981 15.73344 17.09956 RFO step: Lambda=-9.75562361D-04 EMin= 5.30501700D-02 Quartic linear search produced a step of 0.43629. Iteration 1 RMS(Cart)= 0.02298404 RMS(Int)= 0.00053141 Iteration 2 RMS(Cart)= 0.00043737 RMS(Int)= 0.00028911 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00028911 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.93013 -0.00425 0.00198 -0.00684 -0.00486 3.92527 R2 4.25472 -0.00209 -0.00633 -0.00632 -0.01265 4.24207 R3 5.03666 -0.01733 0.02147 -0.02006 0.00144 5.03810 R4 5.06021 -0.02322 0.02090 -0.02100 -0.00007 5.06014 R5 4.36428 -0.00033 -0.00773 0.01229 0.00455 4.36884 R6 4.02794 -0.00292 0.00514 -0.00896 -0.00382 4.02412 R7 3.78324 0.07359 0.01767 -0.00051 0.01713 3.80036 R8 4.18598 0.01198 0.01590 -0.00987 0.00599 4.19197 A1 2.30355 -0.00183 0.05280 0.00398 0.05678 2.36033 A2 1.86550 -0.00126 -0.02522 -0.00155 -0.02733 1.83817 A3 1.90829 -0.00098 -0.02005 -0.00225 -0.02297 1.88532 A4 1.88299 -0.00103 -0.01816 0.00032 -0.01816 1.86483 A5 1.92007 -0.00105 -0.01293 -0.00022 -0.01360 1.90647 A6 1.34213 0.01339 -0.00609 -0.00421 -0.01054 1.33159 A7 2.05529 -0.00164 0.01576 -0.00321 0.01249 2.06778 A8 1.93360 0.00287 0.00518 0.00171 0.00664 1.94025 A9 1.85450 0.00528 -0.01120 0.00817 -0.00298 1.85152 A10 1.92486 0.00308 -0.00543 0.00088 -0.00464 1.92022 A11 1.86409 0.00405 0.00223 0.00516 0.00712 1.87120 A12 1.81258 -0.01556 -0.00989 -0.01379 -0.02377 1.78881 A13 1.60656 -0.00551 0.00797 0.00861 0.01672 1.62328 A14 1.52157 0.00769 0.00797 0.00940 0.01755 1.53912 D1 1.87701 0.00239 -0.01865 -0.00326 -0.02116 1.85585 D2 -1.85172 -0.00268 0.01441 0.00133 0.01526 -1.83647 D3 0.01758 -0.00008 0.00112 -0.00007 0.00098 0.01855 D4 -1.82326 -0.00307 0.02553 0.00264 0.02753 -1.79573 D5 1.80847 0.00310 -0.02098 -0.00091 -0.02151 1.78696 D6 -0.01589 -0.00019 -0.00102 0.00004 -0.00091 -0.01680 D7 -2.00580 0.00106 0.01458 -0.00275 0.01200 -1.99381 D8 1.97042 -0.00174 -0.00643 -0.00057 -0.00679 1.96363 D9 -0.02132 0.00028 -0.00129 0.00022 -0.00097 -0.02229 D10 2.06177 -0.00182 -0.00255 -0.00107 -0.00338 2.05839 D11 -2.01355 0.00171 0.01109 0.00294 0.01407 -1.99947 D12 0.02123 -0.00025 0.00128 -0.00023 0.00094 0.02217 Item Value Threshold Converged? Maximum Force 0.073594 0.000015 NO RMS Force 0.014406 0.000010 NO Maximum Displacement 0.075777 0.000060 NO RMS Displacement 0.022924 0.000040 NO Predicted change in Energy=-7.055315D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.900519 -1.378446 -0.864295 2 13 0 -2.885825 0.096173 -3.230469 3 17 0 -0.328031 -3.296547 -1.419054 4 35 0 -0.356590 0.029319 0.797479 5 35 0 -3.651385 -1.073543 -5.071805 6 17 0 -3.580179 2.086971 -2.931717 7 17 0 -0.878520 0.043176 -3.119580 8 17 0 -3.495800 -1.085187 -1.454754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.422677 0.000000 3 Cl 2.077164 4.618883 0.000000 4 Br 2.244806 4.756665 3.996900 0.000000 5 Br 5.036205 2.311890 5.415627 6.820591 0.000000 6 Cl 4.843958 2.129473 6.468916 5.341569 3.817577 7 Cl 2.666046 2.011065 3.787951 3.951702 3.570298 8 Cl 2.677709 2.218297 3.863437 4.021109 3.620413 6 7 8 6 Cl 0.000000 7 Cl 3.392839 0.000000 8 Cl 3.500160 3.300758 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.745792 0.739905 -0.043938 2 13 0 -1.411104 -0.578000 0.064968 3 17 0 1.723590 2.814309 0.060755 4 35 0 3.337915 -0.841710 0.008904 5 35 0 -3.290095 0.767622 0.005528 6 17 0 -1.673418 -2.690718 0.017356 7 17 0 -0.200984 -0.068609 1.588291 8 17 0 -0.203579 -0.026257 -1.712194 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5969273 0.2230111 0.1850726 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 811.9871934996 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= 4175. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.82D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000956 -0.000196 -0.003599 Ang= -0.43 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.37615765 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 699 LenP2D= 4175. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.027220953 0.011361636 -0.024997012 2 13 -0.071945953 0.010559132 -0.015419453 3 17 0.000262415 0.002988340 0.003080979 4 35 0.000989201 -0.001896796 0.000627380 5 35 0.000379796 0.001758374 0.000210615 6 17 0.000269627 -0.002485237 -0.001283221 7 17 0.073657608 -0.012178691 0.019870424 8 17 0.023608259 -0.010106757 0.017910288 ------------------------------------------------------------------- Cartesian Forces: Max 0.073657608 RMS 0.024155661 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.069577317 RMS 0.013700780 Search for a local minimum. Step number 13 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 13 DE= -1.13D-03 DEPred=-7.06D-04 R= 1.60D+00 TightC=F SS= 1.41D+00 RLast= 9.70D-02 DXNew= 2.4000D+00 2.9107D-01 Trust test= 1.60D+00 RLast= 9.70D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05538 0.08586 0.09853 0.13341 0.14927 Eigenvalues --- 0.16462 0.17592 0.18985 0.19790 0.19861 Eigenvalues --- 0.20862 0.21371 0.21788 0.22049 0.22412 Eigenvalues --- 6.10673 15.70933 17.09152 RFO step: Lambda=-1.25231447D-03 EMin= 5.53820889D-02 Quartic linear search produced a step of 1.39885. Iteration 1 RMS(Cart)= 0.03339146 RMS(Int)= 0.00087257 Iteration 2 RMS(Cart)= 0.00078844 RMS(Int)= 0.00034070 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00034070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.92527 -0.00351 -0.00680 -0.00359 -0.01039 3.91488 R2 4.24207 -0.00049 -0.01770 0.00098 -0.01672 4.22535 R3 5.03810 -0.01694 0.00201 -0.02998 -0.02803 5.01006 R4 5.06014 -0.02287 -0.00010 -0.03138 -0.03147 5.02867 R5 4.36884 -0.00118 0.00637 -0.01620 -0.00983 4.35901 R6 4.02412 -0.00259 -0.00534 -0.00410 -0.00944 4.01468 R7 3.80036 0.06958 0.02396 -0.00123 0.02274 3.82310 R8 4.19197 0.01182 0.00838 -0.01483 -0.00639 4.18558 A1 2.36033 -0.00446 0.07943 -0.00367 0.07575 2.43608 A2 1.83817 0.00026 -0.03823 0.00231 -0.03655 1.80162 A3 1.88532 0.00017 -0.03213 -0.00086 -0.03371 1.85161 A4 1.86483 0.00006 -0.02540 0.00340 -0.02232 1.84251 A5 1.90647 -0.00032 -0.01902 0.00057 -0.01890 1.88757 A6 1.33159 0.01386 -0.01475 0.00174 -0.01352 1.31806 A7 2.06778 -0.00239 0.01747 -0.00705 0.01025 2.07803 A8 1.94025 0.00208 0.00929 -0.00028 0.00874 1.94899 A9 1.85152 0.00510 -0.00417 0.00817 0.00399 1.85551 A10 1.92022 0.00305 -0.00649 0.00245 -0.00413 1.91610 A11 1.87120 0.00325 0.00996 0.00433 0.01377 1.88497 A12 1.78881 -0.01266 -0.03326 -0.00727 -0.04043 1.74838 A13 1.62328 -0.00706 0.02339 0.00160 0.02509 1.64837 A14 1.53912 0.00586 0.02456 0.00392 0.02880 1.56792 D1 1.85585 0.00304 -0.02960 -0.00073 -0.02950 1.82635 D2 -1.83647 -0.00315 0.02134 -0.00026 0.02059 -1.81587 D3 0.01855 -0.00011 0.00136 0.00021 0.00149 0.02004 D4 -1.79573 -0.00430 0.03851 -0.00335 0.03440 -1.76133 D5 1.78696 0.00412 -0.03009 0.00384 -0.02586 1.76110 D6 -0.01680 -0.00016 -0.00127 -0.00024 -0.00145 -0.01825 D7 -1.99381 0.00011 0.01678 -0.00567 0.01127 -1.98253 D8 1.96363 -0.00107 -0.00949 0.00215 -0.00694 1.95669 D9 -0.02229 0.00028 -0.00136 -0.00016 -0.00140 -0.02369 D10 2.05839 -0.00142 -0.00473 -0.00010 -0.00467 2.05372 D11 -1.99947 0.00076 0.01969 -0.00101 0.01887 -1.98061 D12 0.02217 -0.00025 0.00132 0.00016 0.00136 0.02353 Item Value Threshold Converged? Maximum Force 0.069577 0.000015 NO RMS Force 0.013701 0.000010 NO Maximum Displacement 0.104037 0.000060 NO RMS Displacement 0.033333 0.000040 NO Predicted change in Energy=-1.195932D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.885308 -1.387506 -0.839965 2 13 0 -2.892957 0.095278 -3.232423 3 17 0 -0.358201 -3.287985 -1.474107 4 35 0 -0.384965 0.064562 0.785044 5 35 0 -3.653524 -1.081534 -5.064761 6 17 0 -3.566843 2.087699 -2.933197 7 17 0 -0.876568 0.024769 -3.083696 8 17 0 -3.458483 -1.093368 -1.451089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.457334 0.000000 3 Cl 2.071666 4.578552 0.000000 4 Br 2.235956 4.736139 4.042778 0.000000 5 Br 5.060191 2.306688 5.349801 6.798325 0.000000 6 Cl 4.863054 2.124476 6.428243 5.295540 3.820355 7 Cl 2.651212 2.023096 3.719384 3.900053 3.586085 8 Cl 2.661056 2.214915 3.798503 3.973362 3.618950 6 7 8 6 Cl 0.000000 7 Cl 3.393510 0.000000 8 Cl 3.511064 3.252986 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.769252 0.770772 -0.045059 2 13 0 -1.406725 -0.591283 0.060458 3 17 0 1.630996 2.834386 0.074033 4 35 0 3.322694 -0.836730 0.002457 5 35 0 -3.290621 0.738483 0.001561 6 17 0 -1.632890 -2.703390 0.025098 7 17 0 -0.164638 -0.060712 1.566656 8 17 0 -0.176727 -0.005267 -1.685835 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5980480 0.2257706 0.1863249 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 815.0180952957 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= 700 LenP2D= 4188. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 8.01D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.001000 -0.000093 -0.004598 Ang= -0.54 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=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.37791465 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4188. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.029653598 0.012723227 -0.029031296 2 13 -0.064023803 0.009579821 -0.014303986 3 17 0.002007094 0.000620320 0.004394665 4 35 0.002414823 -0.001419004 0.003276027 5 35 0.000047494 0.001603125 -0.000579910 6 17 -0.000551492 -0.001502443 -0.001308060 7 17 0.069921491 -0.010887312 0.018056652 8 17 0.019837991 -0.010717735 0.019495908 ------------------------------------------------------------------- Cartesian Forces: Max 0.069921491 RMS 0.022868318 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.064975453 RMS 0.013009011 Search for a local minimum. Step number 14 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -1.76D-03 DEPred=-1.20D-03 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 1.39D-01 DXNew= 2.4000D+00 4.1744D-01 Trust test= 1.47D+00 RLast= 1.39D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05483 0.09188 0.10057 0.11722 0.14948 Eigenvalues --- 0.16112 0.17425 0.19135 0.19706 0.19821 Eigenvalues --- 0.20349 0.21040 0.21300 0.21784 0.22560 Eigenvalues --- 4.20051 15.66041 17.10405 RFO step: Lambda=-1.67233110D-03 EMin= 5.48313852D-02 Quartic linear search produced a step of 0.80381. Iteration 1 RMS(Cart)= 0.02748178 RMS(Int)= 0.00043623 Iteration 2 RMS(Cart)= 0.00036050 RMS(Int)= 0.00023734 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00023734 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.91488 -0.00140 -0.00835 -0.00373 -0.01208 3.90280 R2 4.22535 0.00200 -0.01344 0.00585 -0.00760 4.21775 R3 5.01006 -0.01590 -0.02253 -0.03528 -0.05792 4.95215 R4 5.02867 -0.02161 -0.02530 -0.03708 -0.06236 4.96631 R5 4.35901 -0.00037 -0.00790 0.00429 -0.00361 4.35540 R6 4.01468 -0.00142 -0.00759 -0.00468 -0.01227 4.00241 R7 3.82310 0.06498 0.01828 0.00034 0.01862 3.84172 R8 4.18558 0.01329 -0.00514 -0.01683 -0.02186 4.16372 A1 2.43608 -0.00823 0.06089 -0.01286 0.04805 2.48414 A2 1.80162 0.00249 -0.02938 0.00763 -0.02215 1.77947 A3 1.85161 0.00188 -0.02710 0.00232 -0.02518 1.82643 A4 1.84251 0.00145 -0.01794 0.00707 -0.01105 1.83147 A5 1.88757 0.00058 -0.01519 0.00227 -0.01313 1.87444 A6 1.31806 0.01532 -0.01087 0.00477 -0.00658 1.31148 A7 2.07803 -0.00301 0.00824 -0.01017 -0.00216 2.07587 A8 1.94899 0.00120 0.00703 -0.00039 0.00658 1.95557 A9 1.85551 0.00437 0.00321 0.01031 0.01346 1.86897 A10 1.91610 0.00279 -0.00332 0.00263 -0.00068 1.91542 A11 1.88497 0.00195 0.01107 0.00391 0.01453 1.89950 A12 1.74838 -0.00817 -0.03249 -0.00482 -0.03709 1.71129 A13 1.64837 -0.00978 0.02017 -0.00172 0.01836 1.66673 A14 1.56792 0.00264 0.02315 0.00178 0.02528 1.59320 D1 1.82635 0.00402 -0.02372 0.00146 -0.02175 1.80459 D2 -1.81587 -0.00387 0.01655 -0.00231 0.01399 -1.80188 D3 0.02004 -0.00018 0.00120 -0.00023 0.00092 0.02096 D4 -1.76133 -0.00614 0.02765 -0.00866 0.01849 -1.74284 D5 1.76110 0.00564 -0.02079 0.00859 -0.01197 1.74912 D6 -0.01825 -0.00010 -0.00116 0.00013 -0.00100 -0.01926 D7 -1.98253 -0.00095 0.00906 -0.00878 0.00037 -1.98217 D8 1.95669 -0.00034 -0.00558 0.00338 -0.00188 1.95481 D9 -0.02369 0.00033 -0.00113 0.00034 -0.00072 -0.02441 D10 2.05372 -0.00086 -0.00375 0.00080 -0.00304 2.05068 D11 -1.98061 -0.00045 0.01516 -0.00248 0.01297 -1.96764 D12 0.02353 -0.00029 0.00110 -0.00033 0.00070 0.02423 Item Value Threshold Converged? Maximum Force 0.064975 0.000015 NO RMS Force 0.013009 0.000010 NO Maximum Displacement 0.081279 0.000060 NO RMS Displacement 0.027479 0.000040 NO Predicted change in Energy=-1.286954D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.876910 -1.388400 -0.831216 2 13 0 -2.899037 0.089987 -3.228337 3 17 0 -0.387291 -3.276176 -1.510871 4 35 0 -0.406532 0.088070 0.775122 5 35 0 -3.656158 -1.079230 -5.064557 6 17 0 -3.559799 2.081120 -2.937408 7 17 0 -0.875651 0.004914 -3.050682 8 17 0 -3.415472 -1.098369 -1.446246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.467105 0.000000 3 Cl 2.065274 4.537578 0.000000 4 Br 2.231937 4.715960 4.067468 0.000000 5 Br 5.073558 2.304779 5.304786 6.784138 0.000000 6 Cl 4.865337 2.117984 6.387522 5.262910 3.810756 7 Cl 2.620563 2.032952 3.657194 3.855355 3.600318 8 Cl 2.628056 2.203348 3.730537 3.923753 3.626358 6 7 8 6 Cl 0.000000 7 Cl 3.395307 0.000000 8 Cl 3.514761 3.200335 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.777739 0.789303 -0.041051 2 13 0 -1.398879 -0.596855 0.051053 3 17 0 1.563657 2.840050 0.077126 4 35 0 3.310924 -0.832188 -0.000438 5 35 0 -3.295072 0.712265 -0.000533 6 17 0 -1.607635 -2.704401 0.028069 7 17 0 -0.133285 -0.048276 1.544447 8 17 0 -0.145090 0.012362 -1.655291 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6032888 0.2278807 0.1874352 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 819.3465246138 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= 700 LenP2D= 4207. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 8.00D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000443 0.000143 -0.003381 Ang= -0.39 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.37995622 A.U. after 9 cycles NFock= 9 Conv=0.10D-07 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4207. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.030967826 0.014686911 -0.030757456 2 13 -0.057835930 0.009178154 -0.015553026 3 17 0.003673506 -0.002394578 0.004860300 4 35 0.003378020 -0.001174554 0.004953537 5 35 0.000013712 0.001416533 -0.000546012 6 17 -0.001268173 -0.000020421 -0.000993857 7 17 0.067823860 -0.009382012 0.015956504 8 17 0.015182830 -0.012310032 0.022080010 ------------------------------------------------------------------- Cartesian Forces: Max 0.067823860 RMS 0.022069241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061827617 RMS 0.012712137 Search for a local minimum. Step number 15 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 13 14 15 DE= -2.04D-03 DEPred=-1.29D-03 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 1.28D-01 DXNew= 2.4000D+00 3.8344D-01 Trust test= 1.59D+00 RLast= 1.28D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04812 0.08870 0.09319 0.13040 0.14973 Eigenvalues --- 0.15958 0.17381 0.19185 0.19597 0.19671 Eigenvalues --- 0.20219 0.20931 0.21470 0.22427 0.22654 Eigenvalues --- 2.62571 15.60995 17.11967 RFO step: Lambda=-2.46809952D-03 EMin= 4.81197853D-02 Quartic linear search produced a step of 1.35095. Iteration 1 RMS(Cart)= 0.03731133 RMS(Int)= 0.00057220 Iteration 2 RMS(Cart)= 0.00052986 RMS(Int)= 0.00029235 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00029235 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.90280 0.00146 -0.01632 0.00284 -0.01347 3.88933 R2 4.21775 0.00350 -0.01026 0.00597 -0.00429 4.21346 R3 4.95215 -0.01448 -0.07824 -0.03680 -0.11526 4.83688 R4 4.96631 -0.01961 -0.08425 -0.03924 -0.12340 4.84291 R5 4.35540 -0.00029 -0.00487 -0.00326 -0.00813 4.34727 R6 4.00241 0.00024 -0.01657 -0.00184 -0.01841 3.98400 R7 3.84172 0.06183 0.02516 0.00692 0.03202 3.87374 R8 4.16372 0.01625 -0.02953 -0.01523 -0.04456 4.11917 A1 2.48414 -0.01109 0.06492 -0.02294 0.04197 2.52610 A2 1.77947 0.00414 -0.02993 0.01322 -0.01693 1.76253 A3 1.82643 0.00324 -0.03401 0.00623 -0.02796 1.79847 A4 1.83147 0.00227 -0.01492 0.01018 -0.00477 1.82669 A5 1.87444 0.00115 -0.01774 0.00395 -0.01384 1.86060 A6 1.31148 0.01720 -0.00889 0.01034 0.00097 1.31245 A7 2.07587 -0.00285 -0.00292 -0.01164 -0.01505 2.06082 A8 1.95557 0.00051 0.00888 -0.00142 0.00776 1.96333 A9 1.86897 0.00314 0.01818 0.00977 0.02780 1.89677 A10 1.91542 0.00240 -0.00091 0.00272 0.00202 1.91745 A11 1.89950 0.00082 0.01963 0.00303 0.02214 1.92164 A12 1.71129 -0.00422 -0.05011 0.00041 -0.04928 1.66201 A13 1.66673 -0.01231 0.02480 -0.00807 0.01619 1.68292 A14 1.59320 -0.00066 0.03415 -0.00266 0.03209 1.62529 D1 1.80459 0.00499 -0.02939 0.00469 -0.02448 1.78011 D2 -1.80188 -0.00452 0.01890 -0.00471 0.01414 -1.78775 D3 0.02096 -0.00020 0.00124 -0.00049 0.00073 0.02169 D4 -1.74284 -0.00756 0.02498 -0.01455 0.01017 -1.73267 D5 1.74912 0.00670 -0.01618 0.01315 -0.00299 1.74614 D6 -0.01926 -0.00007 -0.00136 0.00034 -0.00104 -0.02030 D7 -1.98217 -0.00127 0.00050 -0.01013 -0.00958 -1.99174 D8 1.95481 0.00007 -0.00254 0.00500 0.00273 1.95754 D9 -0.02441 0.00033 -0.00097 0.00061 -0.00035 -0.02476 D10 2.05068 -0.00049 -0.00411 0.00105 -0.00369 2.04700 D11 -1.96764 -0.00133 0.01752 -0.00469 0.01346 -1.95418 D12 0.02423 -0.00028 0.00095 -0.00058 0.00038 0.02461 Item Value Threshold Converged? Maximum Force 0.061828 0.000015 NO RMS Force 0.012712 0.000010 NO Maximum Displacement 0.127216 0.000060 NO RMS Displacement 0.037356 0.000040 NO Predicted change in Energy=-2.370351D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.872468 -1.380013 -0.836179 2 13 0 -2.906793 0.077559 -3.216221 3 17 0 -0.428812 -3.259643 -1.547599 4 35 0 -0.434521 0.111914 0.761870 5 35 0 -3.659378 -1.065782 -5.065160 6 17 0 -3.556592 2.064885 -2.946087 7 17 0 -0.870133 -0.023786 -3.006902 8 17 0 -3.348153 -1.103217 -1.437916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.453635 0.000000 3 Cl 2.058145 4.479019 0.000000 4 Br 2.229665 4.683858 4.086695 0.000000 5 Br 5.074435 2.300475 5.255742 6.763206 0.000000 6 Cl 4.850109 2.108240 6.331618 5.225933 3.781813 7 Cl 2.559569 2.049895 3.577024 3.796289 3.619678 8 Cl 2.562756 2.179771 3.631082 3.847707 3.640764 6 7 8 6 Cl 0.000000 7 Cl 3.403426 0.000000 8 Cl 3.514954 3.125295 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.773043 0.801666 -0.029127 2 13 0 -1.384566 -0.595917 0.032986 3 17 0 1.491000 2.837925 0.071159 4 35 0 3.293344 -0.829106 -0.003118 5 35 0 -3.299814 0.677953 -0.002638 6 17 0 -1.588312 -2.694282 0.027453 7 17 0 -0.091050 -0.025702 1.517486 8 17 0 -0.095389 0.035918 -1.607199 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6138774 0.2307310 0.1891830 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 826.7152595423 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= 700 LenP2D= 4229. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.77D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000167 0.000351 -0.003394 Ang= -0.39 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.38337769 A.U. after 11 cycles NFock= 11 Conv=0.28D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4229. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.031082051 0.016871225 -0.031225879 2 13 -0.048785077 0.009860487 -0.018933406 3 17 0.005796016 -0.006534400 0.005084600 4 35 0.004475805 -0.000949732 0.006725627 5 35 -0.000041832 0.000594667 -0.000571672 6 17 -0.002038355 0.002324052 -0.000200327 7 17 0.064561414 -0.006632518 0.012183132 8 17 0.007114080 -0.015533780 0.026937924 ------------------------------------------------------------------- Cartesian Forces: Max 0.064561414 RMS 0.021033923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.056965102 RMS 0.012553986 Search for a local minimum. Step number 16 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 14 15 16 DE= -3.42D-03 DEPred=-2.37D-03 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 2.04D-01 DXNew= 2.4000D+00 6.1229D-01 Trust test= 1.44D+00 RLast= 2.04D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04370 0.08345 0.09325 0.14396 0.15034 Eigenvalues --- 0.15912 0.17361 0.19206 0.19527 0.19666 Eigenvalues --- 0.20224 0.20719 0.21479 0.22713 0.23565 Eigenvalues --- 1.95616 15.54204 17.14135 RFO step: Lambda=-2.99714845D-03 EMin= 4.37006496D-02 Quartic linear search produced a step of 0.84748. Iteration 1 RMS(Cart)= 0.03194420 RMS(Int)= 0.00045864 Iteration 2 RMS(Cart)= 0.00041564 RMS(Int)= 0.00029926 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00029926 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.88933 0.00546 -0.01142 0.00317 -0.00825 3.88108 R2 4.21346 0.00506 -0.00364 0.00613 0.00250 4.21595 R3 4.83688 -0.01165 -0.09768 -0.02566 -0.12350 4.71338 R4 4.84291 -0.01544 -0.10458 -0.02841 -0.13280 4.71011 R5 4.34727 0.00018 -0.00689 -0.00011 -0.00700 4.34026 R6 3.98400 0.00279 -0.01561 -0.00018 -0.01579 3.96821 R7 3.87374 0.05697 0.02714 0.01713 0.04409 3.91783 R8 4.11917 0.02212 -0.03776 -0.00632 -0.04394 4.07523 A1 2.52610 -0.01458 0.03557 -0.02523 0.01008 2.53619 A2 1.76253 0.00597 -0.01435 0.01389 -0.00051 1.76202 A3 1.79847 0.00499 -0.02369 0.00825 -0.01562 1.78285 A4 1.82669 0.00284 -0.00405 0.00910 0.00505 1.83174 A5 1.86060 0.00173 -0.01173 0.00418 -0.00771 1.85289 A6 1.31245 0.02008 0.00082 0.01405 0.01489 1.32734 A7 2.06082 -0.00174 -0.01275 -0.00844 -0.02172 2.03910 A8 1.96333 -0.00047 0.00658 -0.00207 0.00498 1.96831 A9 1.89677 0.00099 0.02356 0.00665 0.03005 1.92682 A10 1.91745 0.00153 0.00171 0.00076 0.00279 1.92023 A11 1.92164 -0.00078 0.01876 0.00128 0.01973 1.94136 A12 1.66201 0.00102 -0.04177 0.00496 -0.03666 1.62535 A13 1.68292 -0.01535 0.01372 -0.01271 0.00027 1.68319 A14 1.62529 -0.00575 0.02720 -0.00626 0.02152 1.64680 D1 1.78011 0.00656 -0.02075 0.00659 -0.01418 1.76593 D2 -1.78775 -0.00558 0.01198 -0.00626 0.00576 -1.78198 D3 0.02169 -0.00024 0.00062 -0.00088 -0.00024 0.02146 D4 -1.73267 -0.00906 0.00862 -0.01478 -0.00607 -1.73874 D5 1.74614 0.00771 -0.00253 0.01302 0.01035 1.75648 D6 -0.02030 0.00000 -0.00088 0.00068 -0.00026 -0.02056 D7 -1.99174 -0.00113 -0.00812 -0.00827 -0.01632 -2.00807 D8 1.95754 0.00033 0.00232 0.00475 0.00713 1.96467 D9 -0.02476 0.00035 -0.00030 0.00100 0.00066 -0.02410 D10 2.04700 -0.00011 -0.00312 0.00064 -0.00329 2.04371 D11 -1.95418 -0.00221 0.01141 -0.00429 0.00781 -1.94637 D12 0.02461 -0.00029 0.00032 -0.00096 -0.00057 0.02404 Item Value Threshold Converged? Maximum Force 0.056965 0.000015 NO RMS Force 0.012554 0.000010 NO Maximum Displacement 0.111917 0.000060 NO RMS Displacement 0.032042 0.000040 NO Predicted change in Energy=-2.634495D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.876553 -1.364084 -0.856824 2 13 0 -2.913366 0.063125 -3.200706 3 17 0 -0.463294 -3.247162 -1.564810 4 35 0 -0.456967 0.124101 0.751451 5 35 0 -3.662973 -1.047237 -5.066270 6 17 0 -3.559333 2.045943 -2.954382 7 17 0 -0.855435 -0.046274 -2.974377 8 17 0 -3.288929 -1.106496 -1.428276 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.417501 0.000000 3 Cl 2.053780 4.431366 0.000000 4 Br 2.230985 4.653725 4.090296 0.000000 5 Br 5.058060 2.296769 5.228560 6.745101 0.000000 6 Cl 4.819268 2.099885 6.287553 5.201091 3.746809 7 Cl 2.494213 2.073228 3.519422 3.750946 3.641458 8 Cl 2.492482 2.156518 3.547577 3.779628 3.657653 6 7 8 6 Cl 0.000000 7 Cl 3.418894 0.000000 8 Cl 3.512833 3.071871 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.752750 0.799463 -0.014036 2 13 0 -1.370171 -0.588309 0.013763 3 17 0 1.449996 2.829552 0.057318 4 35 0 3.277267 -0.829361 -0.005569 5 35 0 -3.303151 0.652018 -0.004173 6 17 0 -1.584417 -2.677215 0.022936 7 17 0 -0.054861 -0.003118 1.505670 8 17 0 -0.049987 0.054430 -1.565658 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6243407 0.2329278 0.1907914 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 833.4221444689 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= 700 LenP2D= 4252. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.37D-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 0.000217 0.000329 -0.001695 Ang= 0.20 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.38726332 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0095 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4252. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.028892613 0.017962885 -0.029413050 2 13 -0.039249700 0.011247082 -0.023044717 3 17 0.007355325 -0.009833971 0.005002516 4 35 0.005162913 -0.000965636 0.007635827 5 35 0.000069579 -0.000406696 -0.000394028 6 17 -0.002429906 0.004346706 0.000752043 7 17 0.058921732 -0.003724250 0.008039342 8 17 -0.000937331 -0.018626122 0.031422067 ------------------------------------------------------------------- Cartesian Forces: Max 0.058921732 RMS 0.019783743 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050283189 RMS 0.012318174 Search for a local minimum. Step number 17 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 16 17 DE= -3.89D-03 DEPred=-2.63D-03 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 2.05D-01 DXNew= 2.4000D+00 6.1599D-01 Trust test= 1.47D+00 RLast= 2.05D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04315 0.08115 0.09328 0.14918 0.15339 Eigenvalues --- 0.15996 0.17349 0.19151 0.19549 0.19731 Eigenvalues --- 0.20182 0.20567 0.21554 0.22704 0.24794 Eigenvalues --- 1.34112 15.49907 17.16269 RFO step: Lambda=-3.81105857D-03 EMin= 4.31503715D-02 Quartic linear search produced a step of 1.08565. Iteration 1 RMS(Cart)= 0.03359737 RMS(Int)= 0.00067261 Iteration 2 RMS(Cart)= 0.00057744 RMS(Int)= 0.00044638 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00044638 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.88108 0.00877 -0.00896 0.00527 -0.00368 3.87740 R2 4.21595 0.00583 0.00271 0.00663 0.00934 4.22529 R3 4.71338 -0.00820 -0.13408 -0.00797 -0.14206 4.57132 R4 4.71011 -0.01028 -0.14417 -0.01088 -0.15466 4.55545 R5 4.34026 0.00049 -0.00760 -0.00167 -0.00928 4.33098 R6 3.96821 0.00494 -0.01714 0.00092 -0.01622 3.95198 R7 3.91783 0.05028 0.04787 0.03037 0.07784 3.99568 R8 4.07523 0.02794 -0.04770 0.00680 -0.04095 4.03428 A1 2.53619 -0.01690 0.01095 -0.03299 -0.02269 2.51349 A2 1.76202 0.00693 -0.00055 0.01634 0.01568 1.77770 A3 1.78285 0.00628 -0.01696 0.01349 -0.00415 1.77870 A4 1.83174 0.00282 0.00548 0.00943 0.01469 1.84642 A5 1.85289 0.00209 -0.00837 0.00686 -0.00220 1.85069 A6 1.32734 0.02183 0.01616 0.01448 0.03140 1.35875 A7 2.03910 0.00002 -0.02358 -0.00449 -0.02872 2.01039 A8 1.96831 -0.00137 0.00541 -0.00305 0.00304 1.97135 A9 1.92682 -0.00103 0.03262 0.00479 0.03729 1.96410 A10 1.92023 0.00054 0.00303 -0.00044 0.00305 1.92328 A11 1.94136 -0.00211 0.02142 -0.00023 0.02104 1.96240 A12 1.62535 0.00478 -0.03980 0.00563 -0.03461 1.59073 A13 1.68319 -0.01649 0.00029 -0.01339 -0.01400 1.66919 A14 1.64680 -0.01011 0.02336 -0.00665 0.01728 1.66408 D1 1.76593 0.00811 -0.01539 0.01130 -0.00389 1.76204 D2 -1.78198 -0.00662 0.00626 -0.00993 -0.00390 -1.78588 D3 0.02146 -0.00025 -0.00026 -0.00140 -0.00160 0.01985 D4 -1.73874 -0.00972 -0.00659 -0.01556 -0.02188 -1.76062 D5 1.75648 0.00801 0.01123 0.01339 0.02446 1.78094 D6 -0.02056 0.00010 -0.00028 0.00120 0.00090 -0.01965 D7 -2.00807 -0.00046 -0.01772 -0.00572 -0.02330 -2.03136 D8 1.96467 0.00022 0.00774 0.00360 0.01115 1.97582 D9 -0.02410 0.00037 0.00071 0.00158 0.00218 -0.02192 D10 2.04371 0.00003 -0.00357 -0.00124 -0.00585 2.03785 D11 -1.94637 -0.00258 0.00848 -0.00350 0.00581 -1.94057 D12 0.02404 -0.00033 -0.00062 -0.00153 -0.00205 0.02199 Item Value Threshold Converged? Maximum Force 0.050283 0.000015 NO RMS Force 0.012318 0.000010 NO Maximum Displacement 0.110810 0.000060 NO RMS Displacement 0.033760 0.000040 NO Predicted change in Energy=-3.729707D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.888625 -1.340682 -0.892365 2 13 0 -2.925175 0.047334 -3.184386 3 17 0 -0.490924 -3.239003 -1.561852 4 35 0 -0.473745 0.124242 0.745082 5 35 0 -3.670305 -1.019799 -5.070817 6 17 0 -3.570648 2.024579 -2.966669 7 17 0 -0.827138 -0.065930 -2.947353 8 17 0 -3.230291 -1.108825 -1.415834 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.365633 0.000000 3 Cl 2.051830 4.399797 0.000000 4 Br 2.235925 4.632078 4.078439 0.000000 5 Br 5.029927 2.291858 5.229356 6.734353 0.000000 6 Cl 4.777130 2.091300 6.258076 5.194150 3.702108 7 Cl 2.419039 2.114421 3.478656 3.714180 3.674583 8 Cl 2.410638 2.134847 3.473199 3.713295 3.682449 6 7 8 6 Cl 0.000000 7 Cl 3.449268 0.000000 8 Cl 3.512714 3.034522 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.718993 0.781205 0.004012 2 13 0 -1.361700 -0.574013 -0.010153 3 17 0 1.444557 2.814368 0.034664 4 35 0 3.262962 -0.836004 -0.008323 5 35 0 -3.308797 0.634871 -0.005159 6 17 0 -1.603660 -2.651115 0.015060 7 17 0 -0.016856 0.022713 1.508428 8 17 0 -0.002899 0.069691 -1.525698 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6353074 0.2341085 0.1920007 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 839.3394758192 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= 700 LenP2D= 4271. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.82D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000681 0.000273 0.000452 Ang= 0.10 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.39249431 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0095 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4271. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.023347650 0.017737893 -0.024887374 2 13 -0.026215386 0.012936121 -0.027285777 3 17 0.008432155 -0.012397512 0.004746270 4 35 0.005484305 -0.001210806 0.007782885 5 35 0.000289196 -0.001819778 -0.000179637 6 17 -0.002546865 0.006333761 0.002004190 7 17 0.048086264 -0.000306264 0.002811025 8 17 -0.010182019 -0.021273414 0.035008418 ------------------------------------------------------------------- Cartesian Forces: Max 0.048086264 RMS 0.017764462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039065122 RMS 0.011676176 Search for a local minimum. Step number 18 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 18 DE= -5.23D-03 DEPred=-3.73D-03 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 2.46D-01 DXNew= 2.4000D+00 7.3788D-01 Trust test= 1.40D+00 RLast= 2.46D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04772 0.08084 0.09330 0.14929 0.15407 Eigenvalues --- 0.16138 0.17334 0.19071 0.19595 0.19874 Eigenvalues --- 0.20151 0.20419 0.21691 0.22628 0.24932 Eigenvalues --- 0.87446 15.46720 17.17749 RFO step: Lambda=-4.68017778D-03 EMin= 4.77249727D-02 Quartic linear search produced a step of 0.90958. Iteration 1 RMS(Cart)= 0.03247873 RMS(Int)= 0.00099240 Iteration 2 RMS(Cart)= 0.00075374 RMS(Int)= 0.00064948 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00064948 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.87740 0.01156 -0.00335 0.00693 0.00358 3.88098 R2 4.22529 0.00592 0.00849 0.00705 0.01554 4.24082 R3 4.57132 -0.00353 -0.12921 0.01407 -0.11488 4.45644 R4 4.55545 -0.00300 -0.14068 0.01153 -0.12863 4.42681 R5 4.33098 0.00090 -0.00844 -0.00010 -0.00854 4.32244 R6 3.95198 0.00698 -0.01476 0.00381 -0.01094 3.94104 R7 3.99568 0.03907 0.07081 0.04065 0.11091 4.10659 R8 4.03428 0.03330 -0.03725 0.02096 -0.01659 4.01768 A1 2.51349 -0.01799 -0.02064 -0.04141 -0.06269 2.45081 A2 1.77770 0.00698 0.01426 0.01824 0.03194 1.80964 A3 1.77870 0.00704 -0.00378 0.01877 0.01347 1.79218 A4 1.84642 0.00235 0.01336 0.01021 0.02290 1.86932 A5 1.85069 0.00233 -0.00200 0.01018 0.00681 1.85750 A6 1.35875 0.02190 0.02856 0.01444 0.04418 1.40293 A7 2.01039 0.00264 -0.02612 0.00177 -0.02498 1.98541 A8 1.97135 -0.00237 0.00277 -0.00490 -0.00141 1.96995 A9 1.96410 -0.00327 0.03392 0.00088 0.03477 1.99887 A10 1.92328 -0.00066 0.00277 -0.00169 0.00153 1.92481 A11 1.96240 -0.00347 0.01914 -0.00353 0.01561 1.97801 A12 1.59073 0.00782 -0.03148 0.00833 -0.02422 1.56651 A13 1.66919 -0.01552 -0.01273 -0.01414 -0.02741 1.64178 A14 1.66408 -0.01419 0.01572 -0.00856 0.00757 1.67165 D1 1.76204 0.00963 -0.00354 0.01698 0.01454 1.77658 D2 -1.78588 -0.00758 -0.00354 -0.01430 -0.01878 -1.80466 D3 0.01985 -0.00025 -0.00146 -0.00171 -0.00314 0.01671 D4 -1.76062 -0.00962 -0.01990 -0.01649 -0.03665 -1.79726 D5 1.78094 0.00769 0.02225 0.01429 0.03683 1.81777 D6 -0.01965 0.00022 0.00082 0.00158 0.00253 -0.01712 D7 -2.03136 0.00078 -0.02119 -0.00199 -0.02293 -2.05429 D8 1.97582 -0.00029 0.01015 0.00118 0.01099 1.98681 D9 -0.02192 0.00037 0.00199 0.00188 0.00377 -0.01815 D10 2.03785 -0.00003 -0.00532 -0.00317 -0.00952 2.02833 D11 -1.94057 -0.00253 0.00528 -0.00311 0.00295 -1.93762 D12 0.02199 -0.00037 -0.00187 -0.00186 -0.00367 0.01832 Item Value Threshold Converged? Maximum Force 0.039065 0.000015 NO RMS Force 0.011676 0.000010 NO Maximum Displacement 0.079127 0.000060 NO RMS Displacement 0.032637 0.000040 NO Predicted change in Energy=-4.220697D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.907094 -1.315964 -0.934237 2 13 0 -2.944778 0.037241 -3.176420 3 17 0 -0.496976 -3.238526 -1.528659 4 35 0 -0.473472 0.103877 0.748683 5 35 0 -3.682016 -0.990342 -5.082322 6 17 0 -3.591691 2.010296 -2.981717 7 17 0 -0.787913 -0.075541 -2.936355 8 17 0 -3.192909 -1.109125 -1.403167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.318238 0.000000 3 Cl 2.053724 4.408799 0.000000 4 Br 2.244147 4.638775 4.044564 0.000000 5 Br 5.001283 2.287337 5.275163 6.744827 0.000000 6 Cl 4.739540 2.085509 6.264086 5.222413 3.663950 7 Cl 2.358247 2.173112 3.474296 3.702779 3.717239 8 Cl 2.342568 2.126066 3.437754 3.673849 3.713424 6 7 8 6 Cl 0.000000 7 Cl 3.494845 0.000000 8 Cl 3.518755 3.033639 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.680376 0.746529 0.018758 2 13 0 -1.370447 -0.557490 -0.033430 3 17 0 1.496105 2.791940 0.007914 4 35 0 3.259158 -0.848090 -0.010143 5 35 0 -3.319694 0.638978 -0.004969 6 17 0 -1.652180 -2.623507 0.005899 7 17 0 0.012703 0.044120 1.530980 8 17 0 0.031003 0.073413 -1.502462 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6429165 0.2328535 0.1918285 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 841.2252101099 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 5 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 701 LenP2D= 4275. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.30D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.001174 0.000101 0.003525 Ang= 0.43 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.39857691 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0095 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 701 LenP2D= 4275. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.015177837 0.015910852 -0.018559222 2 13 -0.012656198 0.013796901 -0.029165161 3 17 0.008305740 -0.012800201 0.004244687 4 35 0.005057848 -0.001577085 0.006708160 5 35 0.000608249 -0.003144249 0.000163832 6 17 -0.002231479 0.007342124 0.003170866 7 17 0.033148788 0.002015058 -0.001270659 8 17 -0.017055111 -0.021543400 0.034707496 ------------------------------------------------------------------- Cartesian Forces: Max 0.034707496 RMS 0.015133255 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034718054 RMS 0.010362559 Search for a local minimum. Step number 19 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 18 19 DE= -6.08D-03 DEPred=-4.22D-03 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 2.41D-01 DXNew= 2.4000D+00 7.2219D-01 Trust test= 1.44D+00 RLast= 2.41D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05277 0.08359 0.09333 0.14764 0.15294 Eigenvalues --- 0.16198 0.17308 0.18840 0.19583 0.20082 Eigenvalues --- 0.20195 0.20313 0.22063 0.22492 0.23819 Eigenvalues --- 0.54464 15.47784 17.18419 RFO step: Lambda=-4.83592516D-03 EMin= 5.27668713D-02 Quartic linear search produced a step of 1.15421. Iteration 1 RMS(Cart)= 0.04647485 RMS(Int)= 0.00231288 Iteration 2 RMS(Cart)= 0.00185372 RMS(Int)= 0.00136000 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00136000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.88098 0.01241 0.00413 0.01030 0.01443 3.89541 R2 4.24082 0.00501 0.01793 0.00484 0.02277 4.26359 R3 4.45644 0.00034 -0.13260 0.04469 -0.08714 4.36930 R4 4.42681 0.00408 -0.14847 0.04410 -0.10360 4.32321 R5 4.32244 0.00108 -0.00986 0.00014 -0.00972 4.31272 R6 3.94104 0.00793 -0.01263 0.00922 -0.00341 3.93763 R7 4.10659 0.02504 0.12801 0.03632 0.16350 4.27009 R8 4.01768 0.03472 -0.01915 0.03415 0.01421 4.03189 A1 2.45081 -0.01649 -0.07235 -0.04252 -0.11520 2.33561 A2 1.80964 0.00572 0.03687 0.01637 0.05126 1.86090 A3 1.79218 0.00647 0.01555 0.02081 0.03287 1.82505 A4 1.86932 0.00161 0.02643 0.00963 0.03423 1.90356 A5 1.85750 0.00223 0.00786 0.01254 0.01756 1.87506 A6 1.40293 0.01905 0.05100 0.00952 0.06187 1.46480 A7 1.98541 0.00533 -0.02883 0.01482 -0.01465 1.97076 A8 1.96995 -0.00304 -0.00162 -0.00771 -0.00841 1.96154 A9 1.99887 -0.00500 0.04013 -0.00921 0.03112 2.02998 A10 1.92481 -0.00159 0.00176 -0.00343 -0.00119 1.92361 A11 1.97801 -0.00438 0.01801 -0.00996 0.00819 1.98620 A12 1.56651 0.00882 -0.02796 0.01385 -0.01621 1.55030 A13 1.64178 -0.01198 -0.03164 -0.01168 -0.04299 1.59880 A14 1.67165 -0.01588 0.00874 -0.01164 -0.00252 1.66914 D1 1.77658 0.00990 0.01678 0.02025 0.04023 1.81681 D2 -1.80466 -0.00761 -0.02167 -0.01617 -0.04035 -1.84500 D3 0.01671 -0.00020 -0.00363 -0.00132 -0.00504 0.01167 D4 -1.79726 -0.00854 -0.04230 -0.01479 -0.05889 -1.85615 D5 1.81777 0.00667 0.04252 0.01270 0.05676 1.87453 D6 -0.01712 0.00026 0.00292 0.00135 0.00471 -0.01241 D7 -2.05429 0.00231 -0.02646 0.00664 -0.01938 -2.07367 D8 1.98681 -0.00112 0.01268 -0.00433 0.00785 1.99466 D9 -0.01815 0.00030 0.00435 0.00137 0.00571 -0.01244 D10 2.02833 -0.00035 -0.01099 -0.00500 -0.01714 2.01119 D11 -1.93762 -0.00192 0.00341 -0.00234 0.00184 -1.93578 D12 0.01832 -0.00033 -0.00423 -0.00139 -0.00569 0.01263 Item Value Threshold Converged? Maximum Force 0.034718 0.000015 NO RMS Force 0.010363 0.000010 NO Maximum Displacement 0.138806 0.000060 NO RMS Displacement 0.046796 0.000040 NO Predicted change in Energy=-5.006213D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.933823 -1.287526 -0.986265 2 13 0 -2.977497 0.035410 -3.181188 3 17 0 -0.478698 -3.242563 -1.455206 4 35 0 -0.451743 0.052015 0.764066 5 35 0 -3.698030 -0.962393 -5.103069 6 17 0 -3.625700 2.007279 -2.998455 7 17 0 -0.733008 -0.073839 -2.943970 8 17 0 -3.178351 -1.106467 -1.390108 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.277873 0.000000 3 Cl 2.061362 4.468570 0.000000 4 Br 2.256197 4.684521 3.972421 0.000000 5 Br 4.969369 2.282193 5.373097 6.781642 0.000000 6 Cl 4.706470 2.083705 6.312375 5.296567 3.640547 7 Cl 2.312136 2.259632 3.510257 3.720817 3.773935 8 Cl 2.287746 2.133587 3.443148 3.662913 3.751920 6 7 8 6 Cl 0.000000 7 Cl 3.563942 0.000000 8 Cl 3.533032 3.075794 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.631899 0.691172 0.031534 2 13 0 -1.404253 -0.541055 -0.057072 3 17 0 1.616513 2.751680 -0.025754 4 35 0 3.269128 -0.860629 -0.011103 5 35 0 -3.337300 0.670947 -0.004300 6 17 0 -1.734464 -2.597768 -0.004933 7 17 0 0.033714 0.060597 1.578838 8 17 0 0.050509 0.061216 -1.496910 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6474057 0.2286112 0.1899977 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 838.1412001118 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 5 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 701 LenP2D= 4261. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.84D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.001921 -0.000043 0.006992 Ang= 0.83 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40556168 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0095 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 701 LenP2D= 4261. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.004253327 0.012082034 -0.010798931 2 13 0.000478163 0.013745733 -0.027531366 3 17 0.006571867 -0.010426763 0.003111947 4 35 0.003635320 -0.001641864 0.004231483 5 35 0.000943726 -0.004209247 0.000577776 6 17 -0.001337860 0.006712182 0.004043518 7 17 0.014504247 0.002449605 -0.002913995 8 17 -0.020542135 -0.018711680 0.029279568 ------------------------------------------------------------------- Cartesian Forces: Max 0.029279568 RMS 0.011831527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030970055 RMS 0.008157370 Search for a local minimum. Step number 20 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 20 DE= -6.98D-03 DEPred=-5.01D-03 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 2.87D-01 DXNew= 2.4000D+00 8.6221D-01 Trust test= 1.40D+00 RLast= 2.87D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05483 0.08784 0.09345 0.13906 0.15208 Eigenvalues --- 0.16113 0.17266 0.18337 0.19474 0.20166 Eigenvalues --- 0.20368 0.20420 0.21994 0.22275 0.22905 Eigenvalues --- 0.39949 15.54659 17.18964 RFO step: Lambda=-3.35568582D-03 EMin= 5.48257324D-02 Quartic linear search produced a step of 0.90512. Iteration 1 RMS(Cart)= 0.05166519 RMS(Int)= 0.00262339 Iteration 2 RMS(Cart)= 0.00206891 RMS(Int)= 0.00167400 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00167400 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00167400 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89541 0.01063 0.01306 0.00853 0.02159 3.91700 R2 4.26359 0.00309 0.02061 0.00044 0.02105 4.28464 R3 4.36930 0.00204 -0.07887 0.06002 -0.01790 4.35140 R4 4.32321 0.01011 -0.09377 0.06197 -0.03108 4.29213 R5 4.31272 0.00106 -0.00880 0.00126 -0.00754 4.30518 R6 3.93763 0.00712 -0.00309 0.00943 0.00634 3.94397 R7 4.27009 0.00893 0.14799 0.01507 0.16228 4.43237 R8 4.03189 0.03097 0.01286 0.03415 0.04610 4.07800 A1 2.33561 -0.01158 -0.10427 -0.02100 -0.12510 2.21051 A2 1.86090 0.00312 0.04639 0.00583 0.04918 1.91008 A3 1.82505 0.00438 0.02975 0.01238 0.03782 1.86286 A4 1.90356 0.00059 0.03099 0.00414 0.03265 1.93621 A5 1.87506 0.00163 0.01589 0.00886 0.02144 1.89650 A6 1.46480 0.01290 0.05600 -0.00076 0.05568 1.52048 A7 1.97076 0.00763 -0.01326 0.02777 0.01416 1.98492 A8 1.96154 -0.00314 -0.00761 -0.00860 -0.01545 1.94609 A9 2.02998 -0.00605 0.02816 -0.01971 0.00880 2.03879 A10 1.92361 -0.00203 -0.00108 -0.00476 -0.00552 1.91810 A11 1.98620 -0.00462 0.00742 -0.01430 -0.00670 1.97950 A12 1.55030 0.00754 -0.01467 0.01522 -0.00157 1.54873 A13 1.59880 -0.00604 -0.03891 -0.00394 -0.04159 1.55721 A14 1.66914 -0.01441 -0.00228 -0.01052 -0.01242 1.65671 D1 1.81681 0.00803 0.03641 0.01242 0.05287 1.86968 D2 -1.84500 -0.00602 -0.03652 -0.00915 -0.04870 -1.89370 D3 0.01167 -0.00005 -0.00456 -0.00007 -0.00487 0.00680 D4 -1.85615 -0.00602 -0.05330 -0.00523 -0.06136 -1.91751 D5 1.87453 0.00456 0.05137 0.00418 0.05780 1.93233 D6 -0.01241 0.00014 0.00426 0.00015 0.00499 -0.00742 D7 -2.07367 0.00394 -0.01754 0.01643 -0.00068 -2.07434 D8 1.99466 -0.00217 0.00711 -0.01005 -0.00332 1.99134 D9 -0.01244 0.00011 0.00517 0.00001 0.00529 -0.00715 D10 2.01119 -0.00091 -0.01551 -0.00565 -0.02198 1.98921 D11 -1.93578 -0.00072 0.00166 0.00031 0.00244 -1.93334 D12 0.01263 -0.00015 -0.00515 -0.00003 -0.00536 0.00727 Item Value Threshold Converged? Maximum Force 0.030970 0.000015 NO RMS Force 0.008157 0.000010 NO Maximum Displacement 0.164515 0.000060 NO RMS Displacement 0.052134 0.000040 NO Predicted change in Energy=-3.451080D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.958504 -1.265504 -1.029348 2 13 0 -3.013068 0.046291 -3.200721 3 17 0 -0.444751 -3.244828 -1.368148 4 35 0 -0.416464 -0.017869 0.784600 5 35 0 -3.708556 -0.957819 -5.123809 6 17 0 -3.658092 2.021384 -3.003823 7 17 0 -0.681224 -0.058686 -2.970731 8 17 0 -3.196190 -1.101053 -1.382216 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.264490 0.000000 3 Cl 2.072788 4.559170 0.000000 4 Br 2.267335 4.757021 3.879225 0.000000 5 Br 4.941868 2.278203 5.476113 6.828666 0.000000 6 Cl 4.689345 2.087060 6.382317 5.386915 3.656849 7 Cl 2.302664 2.345508 3.574309 3.764874 3.822162 8 Cl 2.271299 2.157983 3.488034 3.687175 3.779227 6 7 8 6 Cl 0.000000 7 Cl 3.631739 0.000000 8 Cl 3.548602 3.151978 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.588851 0.637631 0.038663 2 13 0 -1.454848 -0.537511 -0.070129 3 17 0 1.753369 2.701797 -0.054076 4 35 0 3.290906 -0.859462 -0.011641 5 35 0 -3.352104 0.722010 -0.005050 6 17 0 -1.809305 -2.593447 -0.012628 7 17 0 0.035293 0.063775 1.638479 8 17 0 0.044166 0.034301 -1.513348 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6460745 0.2232334 0.1873426 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 830.7177569246 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 5 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 701 LenP2D= 4241. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.71D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.002055 -0.000138 0.007037 Ang= 0.84 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41044701 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 701 LenP2D= 4241. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.003459717 0.008422945 -0.006060196 2 13 0.008099624 0.012478890 -0.022154862 3 17 0.003806247 -0.006467329 0.001252040 4 35 0.001704247 -0.000911055 0.001468583 5 35 0.001075348 -0.004090013 0.000992049 6 17 -0.000239902 0.004251354 0.003808262 7 17 -0.000529079 0.000125936 -0.000080210 8 17 -0.017376201 -0.013810728 0.020774333 ------------------------------------------------------------------- Cartesian Forces: Max 0.022154862 RMS 0.008830878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023197365 RMS 0.005721011 Search for a local minimum. Step number 21 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 20 21 DE= -4.89D-03 DEPred=-3.45D-03 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 2.65D-01 DXNew= 2.4000D+00 7.9506D-01 Trust test= 1.42D+00 RLast= 2.65D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 0 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05555 0.08896 0.09327 0.12247 0.15196 Eigenvalues --- 0.16019 0.17139 0.17732 0.19319 0.20114 Eigenvalues --- 0.20486 0.20713 0.21119 0.22001 0.23942 Eigenvalues --- 0.32525 15.64498 17.19577 RFO step: Lambda=-1.50551762D-03 EMin= 5.55484616D-02 Quartic linear search produced a step of 0.63519. Iteration 1 RMS(Cart)= 0.03370227 RMS(Int)= 0.00099540 Iteration 2 RMS(Cart)= 0.00065096 RMS(Int)= 0.00080519 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00080519 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.91700 0.00691 0.01371 0.00603 0.01974 3.93675 R2 4.28464 0.00108 0.01337 -0.00347 0.00990 4.29455 R3 4.35140 -0.00093 -0.01137 0.04238 0.03145 4.38285 R4 4.29213 0.01056 -0.01974 0.04571 0.02624 4.31837 R5 4.30518 0.00064 -0.00479 0.00041 -0.00438 4.30080 R6 3.94397 0.00446 0.00403 0.00547 0.00950 3.95347 R7 4.43237 -0.00279 0.10308 -0.01159 0.09119 4.52356 R8 4.07800 0.02320 0.02928 0.01696 0.04582 4.12382 A1 2.21051 -0.00505 -0.07946 0.01465 -0.06469 2.14582 A2 1.91008 0.00055 0.03124 -0.00941 0.02012 1.93020 A3 1.86286 0.00193 0.02402 -0.00091 0.02108 1.88394 A4 1.93621 -0.00039 0.02074 -0.00701 0.01243 1.94863 A5 1.89650 0.00074 0.01362 -0.00008 0.01204 1.90854 A6 1.52048 0.00656 0.03537 -0.00270 0.03253 1.55301 A7 1.98492 0.00774 0.00900 0.03143 0.04039 2.02531 A8 1.94609 -0.00240 -0.00981 -0.00676 -0.01627 1.92982 A9 2.03879 -0.00562 0.00559 -0.02617 -0.02037 2.01842 A10 1.91810 -0.00166 -0.00350 -0.00525 -0.00859 1.90951 A11 1.97950 -0.00368 -0.00426 -0.01392 -0.01808 1.96143 A12 1.54873 0.00449 -0.00100 0.01626 0.01445 1.56319 A13 1.55721 -0.00066 -0.02642 -0.00219 -0.02782 1.52939 A14 1.65671 -0.01039 -0.00789 -0.01139 -0.01915 1.63757 D1 1.86968 0.00451 0.03358 -0.00108 0.03432 1.90401 D2 -1.89370 -0.00319 -0.03093 0.00302 -0.02924 -1.92294 D3 0.00680 0.00012 -0.00309 0.00134 -0.00190 0.00490 D4 -1.91751 -0.00272 -0.03898 0.00929 -0.03121 -1.94872 D5 1.93233 0.00182 0.03671 -0.00976 0.02810 1.96043 D6 -0.00742 -0.00007 0.00317 -0.00141 0.00204 -0.00538 D7 -2.07434 0.00452 -0.00043 0.02129 0.02104 -2.05331 D8 1.99134 -0.00254 -0.00211 -0.01082 -0.01302 1.97832 D9 -0.00715 -0.00010 0.00336 -0.00145 0.00202 -0.00513 D10 1.98921 -0.00132 -0.01396 -0.00255 -0.01678 1.97243 D11 -1.93334 0.00039 0.00155 0.00183 0.00353 -1.92981 D12 0.00727 0.00008 -0.00340 0.00147 -0.00206 0.00521 Item Value Threshold Converged? Maximum Force 0.023197 0.000015 NO RMS Force 0.005721 0.000010 NO Maximum Displacement 0.075583 0.000060 NO RMS Displacement 0.033799 0.000040 NO Predicted change in Energy=-1.493623D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.975917 -1.255174 -1.051164 2 13 0 -3.029737 0.061789 -3.218444 3 17 0 -0.424458 -3.244885 -1.328321 4 35 0 -0.398567 -0.057866 0.792127 5 35 0 -3.702078 -0.986601 -5.123301 6 17 0 -3.666161 2.041098 -2.985799 7 17 0 -0.648215 -0.039004 -2.998653 8 17 0 -3.231716 -1.097441 -1.380639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.263383 0.000000 3 Cl 2.083236 4.614557 0.000000 4 Br 2.272576 4.798129 3.828062 0.000000 5 Br 4.907789 2.275884 5.499501 6.838715 0.000000 6 Cl 4.673931 2.092085 6.418526 5.418075 3.706368 7 Cl 2.319304 2.393766 3.621843 3.799038 3.839030 8 Cl 2.285184 2.182232 3.534820 3.718650 3.773731 6 7 8 6 Cl 0.000000 7 Cl 3.665376 0.000000 8 Cl 3.551859 3.226877 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.559144 0.613841 0.037628 2 13 0 -1.486878 -0.552629 -0.066143 3 17 0 1.806311 2.679869 -0.063912 4 35 0 3.302149 -0.843493 -0.014452 5 35 0 -3.346301 0.758412 -0.008137 6 17 0 -1.817162 -2.617809 -0.013585 7 17 0 0.026187 0.055735 1.686182 8 17 0 0.020303 0.010564 -1.540374 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6375678 0.2213948 0.1864918 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 824.4456099672 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 5 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 701 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.74D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001062 -0.000309 0.002066 Ang= 0.27 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41250050 A.U. after 10 cycles NFock= 10 Conv=0.86D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 701 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0.