Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/88864/Gau-18746.inp" -scrdir="/home/scan-user-1/run/88864/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 18747. 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 2-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6623269.cx1b/rwf ------------------------------------------------------------------ # opt(maxcycle=50) b3lyp/gen geom=connectivity pseudo=read gfinput ------------------------------------------------------------------ 1/6=50,14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/6=50,14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/6=50,14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Isomer4optimisation ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -0.13115 -0.11475 0. Al 1.41204 1.42844 0. Cl -0.13119 1.42843 -0.00027 Cl 1.4121 -0.11475 0. Cl -1.04529 -1.02914 -1.82916 Cl 2.32567 2.34288 1.82939 Br 2.38724 2.40326 -1.95213 Br -1.1058 -1.09006 1.95216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5432 estimate D2E/DX2 ! ! R2 R(1,4) 1.5432 estimate D2E/DX2 ! ! R3 R(1,5) 2.24 estimate D2E/DX2 ! ! R4 R(1,8) 2.39 estimate D2E/DX2 ! ! R5 R(2,3) 1.5432 estimate D2E/DX2 ! ! R6 R(2,4) 1.5432 estimate D2E/DX2 ! ! R7 R(2,6) 2.24 estimate D2E/DX2 ! ! R8 R(2,7) 2.39 estimate D2E/DX2 ! ! A1 A(3,1,4) 90.0016 estimate D2E/DX2 ! ! A2 A(3,1,5) 114.0826 estimate D2E/DX2 ! ! A3 A(3,1,8) 114.0925 estimate D2E/DX2 ! ! A4 A(4,1,5) 114.0856 estimate D2E/DX2 ! ! A5 A(4,1,8) 114.0671 estimate D2E/DX2 ! ! A6 A(5,1,8) 109.5109 estimate D2E/DX2 ! ! A7 A(3,2,4) 90.0022 estimate D2E/DX2 ! ! A8 A(3,2,6) 114.0802 estimate D2E/DX2 ! ! A9 A(3,2,7) 114.0724 estimate D2E/DX2 ! ! A10 A(4,2,6) 114.093 estimate D2E/DX2 ! ! A11 A(4,2,7) 114.0706 estimate D2E/DX2 ! ! A12 A(6,2,7) 109.5196 estimate D2E/DX2 ! ! A13 A(1,3,2) 89.9985 estimate D2E/DX2 ! ! A14 A(1,4,2) 89.9977 estimate D2E/DX2 ! ! D1 D(4,1,3,2) -0.01 estimate D2E/DX2 ! ! D2 D(5,1,3,2) -116.5628 estimate D2E/DX2 ! ! D3 D(8,1,3,2) 116.5243 estimate D2E/DX2 ! ! D4 D(3,1,4,2) 0.01 estimate D2E/DX2 ! ! D5 D(5,1,4,2) 116.5601 estimate D2E/DX2 ! ! D6 D(8,1,4,2) -116.547 estimate D2E/DX2 ! ! D7 D(4,2,3,1) 0.01 estimate D2E/DX2 ! ! D8 D(6,2,3,1) -116.5508 estimate D2E/DX2 ! ! D9 D(7,2,3,1) 116.544 estimate D2E/DX2 ! ! D10 D(3,2,4,1) -0.01 estimate D2E/DX2 ! ! D11 D(6,2,4,1) 116.5393 estimate D2E/DX2 ! ! D12 D(7,2,4,1) -116.5456 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 50 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.131148 -0.114754 0.000000 2 13 0 1.412038 1.428436 0.000000 3 17 0 -0.131191 1.428433 -0.000270 4 17 0 1.412099 -0.114754 0.000000 5 17 0 -1.045293 -1.029140 -1.829163 6 17 0 2.325669 2.342884 1.829389 7 35 0 2.387236 2.403264 -1.952127 8 35 0 -1.105804 -1.090065 1.952156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.182397 0.000000 3 Cl 1.543187 1.543229 0.000000 4 Cl 1.543247 1.543190 2.182469 0.000000 5 Cl 2.240000 3.927339 3.196888 3.196985 0.000000 6 Cl 3.927162 2.240000 3.196879 3.197070 6.009903 7 Br 4.061215 2.390000 3.332044 3.331982 4.855798 8 Br 2.390000 4.061193 3.332367 3.331964 3.782294 6 7 8 6 Cl 0.000000 7 Br 3.782499 0.000000 8 Br 4.855432 6.296674 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 0.970402 -0.498984 0.000219 2 13 0 -0.970444 0.499002 0.000009 3 17 0 -0.000178 -0.000132 1.091341 4 17 0 0.000002 -0.000086 -1.091128 5 17 0 1.283805 -2.716951 0.000297 6 17 0 -1.283461 2.717024 0.000339 7 35 0 -3.089390 -0.606516 -0.000256 8 35 0 3.089324 0.606579 -0.000241 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7537816 0.2877424 0.2235938 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 8 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 8 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 997.9094959582 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= 4510. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.05D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2351.17218451 A.U. after 14 cycles NFock= 14 Conv=0.57D-08 -V/T= 2.0057 ********************************************************************** 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 -- -101.62141-101.62139-101.52367-101.52366 -56.13810 Alpha occ. eigenvalues -- -56.13804 -9.61158 -9.61152 -9.45565 -9.45562 Alpha occ. eigenvalues -- -7.36500 -7.36499 -7.36456 -7.36444 -7.35859 Alpha occ. eigenvalues -- -7.35853 -7.21530 -7.21529 -7.21079 -7.21078 Alpha occ. eigenvalues -- -7.21065 -7.21064 -4.30067 -4.29962 -2.86094 Alpha occ. eigenvalues -- -2.85738 -2.85645 -2.85305 -2.83636 -2.83566 Alpha occ. eigenvalues -- -1.19054 -1.03446 -0.81883 -0.81356 -0.76990 Alpha occ. eigenvalues -- -0.76282 -0.68111 -0.67145 -0.64739 -0.61946 Alpha occ. eigenvalues -- -0.53107 -0.47295 -0.41924 -0.39227 -0.37701 Alpha occ. eigenvalues -- -0.35392 -0.34148 -0.34053 -0.33318 -0.33222 Alpha occ. eigenvalues -- -0.31498 -0.30874 -0.30555 -0.30553 Alpha virt. eigenvalues -- -0.06340 -0.00723 -0.00456 -0.00315 0.01689 Alpha virt. eigenvalues -- 0.02547 0.04035 0.04969 0.06230 0.07432 Alpha virt. eigenvalues -- 0.10002 0.13821 0.15562 0.15814 0.17106 Alpha virt. eigenvalues -- 0.20537 0.22672 0.24419 0.24486 0.26847 Alpha virt. eigenvalues -- 0.27351 0.27393 0.36815 0.37214 0.39256 Alpha virt. eigenvalues -- 0.40209 0.42524 0.43587 0.45200 0.46622 Alpha virt. eigenvalues -- 0.49444 0.52830 0.53813 0.53913 0.57427 Alpha virt. eigenvalues -- 0.58493 0.58968 0.59617 0.60886 0.64513 Alpha virt. eigenvalues -- 0.66393 0.66956 0.69569 0.70138 0.71290 Alpha virt. eigenvalues -- 0.76998 0.82899 0.84195 0.84840 0.85842 Alpha virt. eigenvalues -- 0.86955 0.87192 0.87890 0.88827 0.93652 Alpha virt. eigenvalues -- 0.95513 0.96347 1.02448 1.04585 1.09726 Alpha virt. eigenvalues -- 1.11949 1.18211 1.21539 1.28993 1.46239 Alpha virt. eigenvalues -- 1.55806 1.68794 1.69946 19.28608 19.50231 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 12.329219 -0.471609 0.318917 0.318933 0.396064 -0.018658 2 Al -0.471609 12.329150 0.318945 0.318942 -0.018657 0.396061 3 Cl 0.318917 0.318945 15.881462 -0.189188 -0.026882 -0.026879 4 Cl 0.318933 0.318942 -0.189188 15.881460 -0.026873 -0.026865 5 Cl 0.396064 -0.018657 -0.026882 -0.026873 16.963882 -0.000055 6 Cl -0.018658 0.396061 -0.026879 -0.026865 -0.000055 16.963851 7 Br -0.015393 0.444638 -0.026426 -0.026433 -0.000184 -0.022617 8 Br 0.444654 -0.015400 -0.026406 -0.026434 -0.022629 -0.000185 7 8 1 Al -0.015393 0.444654 2 Al 0.444638 -0.015400 3 Cl -0.026426 -0.026406 4 Cl -0.026433 -0.026434 5 Cl -0.000184 -0.022629 6 Cl -0.022617 -0.000185 7 Br 6.856174 -0.000053 8 Br -0.000053 6.856144 Mulliken charges: 1 1 Al -0.302128 2 Al -0.302069 3 Cl 0.776455 4 Cl 0.776457 5 Cl -0.264665 6 Cl -0.264654 7 Br -0.209705 8 Br -0.209691 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al -0.302128 2 Al -0.302069 3 Cl 0.776455 4 Cl 0.776457 5 Cl -0.264665 6 Cl -0.264654 7 Br -0.209705 8 Br -0.209691 Electronic spatial extent (au): = 2100.0406 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0007 Y= -0.0002 Z= 0.0004 Tot= 0.0008 Quadrupole moment (field-independent basis, Debye-Ang): XX= -125.6133 YY= -119.3877 ZZ= -95.2889 XY= 3.6224 XZ= -0.0001 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.1834 YY= -5.9577 ZZ= 18.1411 XY= 3.6224 XZ= -0.0001 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0008 YYY= 0.0017 ZZZ= -0.0134 XYY= -0.0041 XXY= 0.0028 XXZ= -0.0034 XZZ= -0.0019 YZZ= -0.0005 YYZ= -0.0103 XYZ= 0.0024 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2480.4830 YYYY= -1468.6613 ZZZZ= -275.0349 XXXY= 141.0202 XXXZ= -0.0088 YYYX= 174.2187 YYYZ= 0.0030 ZZZX= -0.0004 ZZZY= -0.0009 XXYY= -647.7777 XXZZ= -438.0072 YYZZ= -282.2211 XXYZ= -0.0021 YYXZ= -0.0018 ZZXY= 42.2476 N-N= 9.979094959582D+02 E-N=-7.580194325531D+03 KE= 2.337832887745D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 708 LenP2D= 4510. 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 -0.723329650 -0.723543926 -0.006875494 2 13 0.723374089 0.723525065 0.007101366 3 17 -0.799136856 0.799215089 -0.000244910 4 17 0.799087926 -0.799209283 0.000027438 5 17 0.011915203 0.011918730 0.021161832 6 17 -0.011906300 -0.011921921 -0.021170516 7 35 -0.006667278 -0.006663875 0.012228286 8 35 0.006662865 0.006680122 -0.012228001 ------------------------------------------------------------------- Cartesian Forces: Max 0.799215089 RMS 0.440178008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.752081593 RMS 0.258963310 Search for a local minimum. Step number 1 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.08882 0.08882 0.10119 0.15436 0.17088 Eigenvalues --- 0.17088 0.18384 0.18385 0.18385 0.18386 Eigenvalues --- 0.19050 0.19422 0.19938 0.25000 2.21012 Eigenvalues --- 2.34775 2.84057 2.84151 RFO step: Lambda=-6.65256102D-01 EMin= 8.88201649D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.662 Iteration 1 RMS(Cart)= 0.04066181 RMS(Int)= 0.00078015 Iteration 2 RMS(Cart)= 0.00111229 RMS(Int)= 0.00005123 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00005123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91620 0.75208 0.00000 0.14197 0.14197 3.05817 R2 2.91631 0.75192 0.00000 0.14199 0.14199 3.05830 R3 4.23299 -0.02700 0.00000 -0.02138 -0.02138 4.21161 R4 4.51645 -0.01544 0.00000 -0.01355 -0.01355 4.50289 R5 2.91628 0.75196 0.00000 0.14198 0.14198 3.05826 R6 2.91621 0.75208 0.00000 0.14197 0.14197 3.05818 R7 4.23299 -0.02700 0.00000 -0.02138 -0.02138 4.21161 R8 4.51645 -0.01544 0.00000 -0.01355 -0.01355 4.50289 A1 1.57082 0.05836 0.00000 0.04261 0.04262 1.61345 A2 1.99112 -0.01479 0.00000 -0.01051 -0.01053 1.98059 A3 1.99129 -0.01370 0.00000 -0.00964 -0.00967 1.98162 A4 1.99117 -0.01478 0.00000 -0.01051 -0.01053 1.98064 A5 1.99085 -0.01369 0.00000 -0.00962 -0.00966 1.98119 A6 1.91132 0.00379 0.00000 0.00174 0.00159 1.91292 A7 1.57083 0.05834 0.00000 0.04261 0.04262 1.61346 A8 1.99107 -0.01479 0.00000 -0.01052 -0.01053 1.98054 A9 1.99094 -0.01367 0.00000 -0.00962 -0.00965 1.98129 A10 1.99130 -0.01479 0.00000 -0.01052 -0.01054 1.98076 A11 1.99091 -0.01367 0.00000 -0.00962 -0.00965 1.98126 A12 1.91148 0.00378 0.00000 0.00173 0.00158 1.91306 A13 1.57077 -0.05836 0.00000 -0.04261 -0.04262 1.52815 A14 1.57076 -0.05834 0.00000 -0.04261 -0.04262 1.52813 D1 -0.00017 0.00001 0.00000 0.00001 0.00001 -0.00017 D2 -2.03440 -0.00932 0.00000 -0.00718 -0.00711 -2.04151 D3 2.03373 0.01082 0.00000 0.00839 0.00833 2.04206 D4 0.00017 -0.00001 0.00000 -0.00001 -0.00001 0.00017 D5 2.03436 0.00932 0.00000 0.00718 0.00711 2.04147 D6 -2.03413 -0.01078 0.00000 -0.00836 -0.00830 -2.04243 D7 0.00017 -0.00001 0.00000 -0.00001 -0.00001 0.00017 D8 -2.03420 -0.00932 0.00000 -0.00718 -0.00711 -2.04130 D9 2.03408 0.01079 0.00000 0.00838 0.00831 2.04239 D10 -0.00017 0.00001 0.00000 0.00001 0.00001 -0.00017 D11 2.03399 0.00934 0.00000 0.00720 0.00712 2.04112 D12 -2.03410 -0.01079 0.00000 -0.00837 -0.00831 -2.04242 Item Value Threshold Converged? Maximum Force 0.752082 0.000450 NO RMS Force 0.258963 0.000300 NO Maximum Displacement 0.103245 0.001800 NO RMS Displacement 0.040518 0.001200 NO Predicted change in Energy=-3.247206D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.151282 -0.134899 0.000480 2 13 0 1.432173 1.448573 -0.000484 3 17 0 -0.185823 1.483048 -0.000281 4 17 0 1.466734 -0.169378 0.000005 5 17 0 -1.059441 -1.043300 -1.820813 6 17 0 2.339822 2.357022 1.821037 7 35 0 2.403727 2.419777 -1.947462 8 35 0 -1.122302 -1.106539 1.947503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.239355 0.000000 3 Cl 1.618316 1.618364 0.000000 4 Cl 1.618384 1.618319 2.336976 0.000000 5 Cl 2.228688 3.966253 3.234189 3.234297 0.000000 6 Cl 3.966068 2.228687 3.234178 3.234368 6.031604 7 Br 4.104743 2.382829 3.372646 3.372581 4.899232 8 Br 2.382827 4.104704 3.372954 3.372555 3.769370 6 7 8 6 Cl 0.000000 7 Br 3.769562 0.000000 8 Br 4.898831 6.327601 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 1.001426 -0.500782 0.000209 2 13 0 -1.001464 0.500789 0.000005 3 17 0 -0.000172 -0.000144 1.168587 4 17 0 0.000003 -0.000087 -1.168389 5 17 0 1.334754 -2.704403 0.000282 6 17 0 -1.334396 2.704467 0.000327 7 35 0 -3.101428 -0.625277 -0.000244 8 35 0 3.101350 0.625356 -0.000227 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7414319 0.2818650 0.2213054 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 974.6329375225 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= 4494. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.15D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 -0.000001 0.000000 -0.004416 Ang= -0.51 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2351.54937836 A.U. after 13 cycles NFock= 13 Conv=0.75D-08 -V/T= 2.0067 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 708 LenP2D= 4494. 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 -0.534960516 -0.535149269 -0.006194132 2 13 0.534998374 0.535130213 0.006352292 3 17 -0.582877697 0.582938543 -0.000173038 4 17 0.582835616 -0.582931534 0.000021916 5 17 0.011238108 0.011241278 0.019538262 6 17 -0.011229463 -0.011243895 -0.019546093 7 35 -0.006421288 -0.006418190 0.011281463 8 35 0.006416867 0.006432854 -0.011280671 ------------------------------------------------------------------- Cartesian Forces: Max 0.582938543 RMS 0.323135203 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.550780802 RMS 0.189303214 Search for a local minimum. Step number 2 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.77D-01 DEPred=-3.25D-01 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0241D-01 Trust test= 1.16D+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)= 0.05895557 RMS(Int)= 0.02801578 Iteration 2 RMS(Cart)= 0.02590852 RMS(Int)= 0.00030644 Iteration 3 RMS(Cart)= 0.00007747 RMS(Int)= 0.00030257 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00030257 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.05817 0.55078 0.28395 0.00000 0.28395 3.34212 R2 3.05830 0.55065 0.28398 0.00000 0.28398 3.34228 R3 4.21161 -0.02512 -0.04275 0.00000 -0.04275 4.16886 R4 4.50289 -0.01447 -0.02711 0.00000 -0.02711 4.47578 R5 3.05826 0.55068 0.28397 0.00000 0.28397 3.34223 R6 3.05818 0.55078 0.28395 0.00000 0.28395 3.34213 R7 4.21161 -0.02512 -0.04276 0.00000 -0.04276 4.16885 R8 4.50289 -0.01446 -0.02710 0.00000 -0.02710 4.47579 A1 1.61345 0.02735 0.08525 0.00000 0.08532 1.69877 A2 1.98059 -0.00771 -0.02105 0.00000 -0.02114 1.95945 A3 1.98162 -0.00680 -0.01935 0.00000 -0.01956 1.96205 A4 1.98064 -0.00771 -0.02105 0.00000 -0.02113 1.95951 A5 1.98119 -0.00678 -0.01932 0.00000 -0.01953 1.96166 A6 1.91292 0.00338 0.00318 0.00000 0.00230 1.91522 A7 1.61346 0.02734 0.08525 0.00000 0.08533 1.69878 A8 1.98054 -0.00771 -0.02106 0.00000 -0.02114 1.95940 A9 1.98129 -0.00677 -0.01930 0.00000 -0.01952 1.96177 A10 1.98076 -0.00771 -0.02107 0.00000 -0.02115 1.95961 A11 1.98126 -0.00677 -0.01930 0.00000 -0.01952 1.96174 A12 1.91306 0.00337 0.00316 0.00000 0.00228 1.91534 A13 1.52815 -0.02735 -0.08525 0.00000 -0.08533 1.44282 A14 1.52813 -0.02734 -0.08525 0.00000 -0.08533 1.44281 D1 -0.00017 0.00001 0.00001 0.00000 0.00001 -0.00015 D2 -2.04151 -0.00319 -0.01421 0.00000 -0.01377 -2.05528 D3 2.04206 0.00452 0.01666 0.00000 0.01630 2.05836 D4 0.00017 -0.00001 -0.00001 0.00000 -0.00001 0.00015 D5 2.04147 0.00319 0.01421 0.00000 0.01377 2.05523 D6 -2.04243 -0.00449 -0.01660 0.00000 -0.01624 -2.05867 D7 0.00017 -0.00001 -0.00001 0.00000 -0.00001 0.00015 D8 -2.04130 -0.00319 -0.01421 0.00000 -0.01377 -2.05507 D9 2.04239 0.00451 0.01663 0.00000 0.01627 2.05866 D10 -0.00017 0.00001 0.00001 0.00000 0.00001 -0.00015 D11 2.04112 0.00320 0.01424 0.00000 0.01379 2.05491 D12 -2.04242 -0.00451 -0.01662 0.00000 -0.01627 -2.05868 Item Value Threshold Converged? Maximum Force 0.550781 0.000450 NO RMS Force 0.189303 0.000300 NO Maximum Displacement 0.213192 0.001800 NO RMS Displacement 0.080369 0.001200 NO Predicted change in Energy=-3.981469D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.185490 -0.169126 0.001445 2 13 0 1.466382 1.482784 -0.001459 3 17 0 -0.298635 1.595824 -0.000299 4 17 0 1.579551 -0.282169 0.000017 5 17 0 -1.082209 -1.066092 -1.803567 6 17 0 2.362602 2.379771 1.803785 7 35 0 2.431335 2.447427 -1.937450 8 35 0 -1.149927 -1.134116 1.937513 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.336128 0.000000 3 Cl 1.768573 1.768633 0.000000 4 Cl 1.768657 1.768579 2.656019 0.000000 5 Cl 2.206065 4.029849 3.309314 3.309443 0.000000 6 Cl 4.029649 2.206060 3.309301 3.309483 6.062481 7 Br 4.177731 2.368487 3.454058 3.453985 4.970687 8 Br 2.368481 4.177661 3.454328 3.453948 3.742311 6 7 8 6 Cl 0.000000 7 Br 3.742478 0.000000 8 Br 4.970226 6.377165 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 1.054285 -0.502830 0.000189 2 13 0 -1.054311 0.502815 -0.000001 3 17 0 -0.000158 -0.000167 1.328094 4 17 0 0.000004 -0.000085 -1.327925 5 17 0 1.419363 -2.678477 0.000250 6 17 0 -1.418984 2.678525 0.000306 7 35 0 -3.120685 -0.654695 -0.000222 8 35 0 3.120585 0.654800 -0.000200 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7161097 0.2714268 0.2177440 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 934.1973791021 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= 4430. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.34D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.000002 0.000000 -0.007202 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=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.01559540 A.U. after 14 cycles NFock= 14 Conv=0.53D-08 -V/T= 2.0080 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 708 LenP2D= 4430. 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 -0.294593766 -0.294729374 -0.005012341 2 13 0.294619790 0.294712226 0.005085845 3 17 -0.296444776 0.296479959 -0.000081775 4 17 0.296415155 -0.296472813 0.000012769 5 17 0.010196918 0.010199196 0.016158388 6 17 -0.010188720 -0.010200975 -0.016164576 7 35 -0.006256322 -0.006253766 0.009414967 8 35 0.006251723 0.006265547 -0.009413277 ------------------------------------------------------------------- Cartesian Forces: Max 0.296479959 RMS 0.170803011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.287367820 RMS 0.098872111 Search for a local minimum. Step number 3 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.200 exceeds DXMaxT= 0.505 scaled by 0.841 Quartic linear search produced a step of 1.68151. Iteration 1 RMS(Cart)= 0.08255128 RMS(Int)= 0.09284161 Iteration 2 RMS(Cart)= 0.06192201 RMS(Int)= 0.02418361 Iteration 3 RMS(Cart)= 0.02233392 RMS(Int)= 0.00088244 Iteration 4 RMS(Cart)= 0.00000625 RMS(Int)= 0.00088244 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088244 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34212 0.28737 0.47746 0.00000 0.47746 3.81957 R2 3.34228 0.28728 0.47751 0.00000 0.47751 3.81979 R3 4.16886 -0.02151 -0.07189 0.00000 -0.07189 4.09697 R4 4.47578 -0.01280 -0.04559 0.00000 -0.04559 4.43020 R5 3.34223 0.28730 0.47750 0.00000 0.47750 3.81973 R6 3.34213 0.28736 0.47746 0.00000 0.47746 3.81959 R7 4.16885 -0.02151 -0.07190 0.00000 -0.07190 4.09695 R8 4.47579 -0.01280 -0.04557 0.00000 -0.04557 4.43022 A1 1.69877 -0.01310 0.14347 0.00000 0.14362 1.84239 A2 1.95945 0.00151 -0.03554 0.00000 -0.03582 1.92364 A3 1.96205 0.00219 -0.03290 0.00000 -0.03358 1.92848 A4 1.95951 0.00151 -0.03553 0.00000 -0.03581 1.92370 A5 1.96166 0.00222 -0.03284 0.00000 -0.03352 1.92814 A6 1.91522 0.00411 0.00387 0.00000 0.00127 1.91649 A7 1.69878 -0.01311 0.14348 0.00000 0.14362 1.84240 A8 1.95940 0.00152 -0.03555 0.00000 -0.03582 1.92358 A9 1.96177 0.00222 -0.03282 0.00000 -0.03351 1.92826 A10 1.95961 0.00150 -0.03557 0.00000 -0.03585 1.92376 A11 1.96174 0.00222 -0.03282 0.00000 -0.03350 1.92824 A12 1.91534 0.00410 0.00384 0.00000 0.00124 1.91659 A13 1.44282 0.01310 -0.14348 0.00000 -0.14362 1.29920 A14 1.44281 0.01311 -0.14348 0.00000 -0.14362 1.29919 D1 -0.00015 0.00001 0.00002 0.00000 0.00003 -0.00013 D2 -2.05528 0.00469 -0.02315 0.00000 -0.02187 -2.07715 D3 2.05836 -0.00367 0.02740 0.00000 0.02636 2.08472 D4 0.00015 -0.00001 -0.00002 0.00000 -0.00003 0.00013 D5 2.05523 -0.00469 0.02315 0.00000 0.02187 2.07711 D6 -2.05867 0.00369 -0.02731 0.00000 -0.02628 -2.08494 D7 0.00015 -0.00001 -0.00002 0.00000 -0.00003 0.00013 D8 -2.05507 0.00469 -0.02315 0.00000 -0.02188 -2.07695 D9 2.05866 -0.00368 0.02736 0.00000 0.02632 2.08499 D10 -0.00015 0.00001 0.00002 0.00000 0.00003 -0.00013 D11 2.05491 -0.00468 0.02319 0.00000 0.02192 2.07682 D12 -2.05868 0.00368 -0.02735 0.00000 -0.02632 -2.08500 Item Value Threshold Converged? Maximum Force 0.287368 0.000450 NO RMS Force 0.098872 0.000300 NO Maximum Displacement 0.376336 0.001800 NO RMS Displacement 0.134533 0.001200 NO Predicted change in Energy=-9.773313D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.224046 -0.207712 0.003022 2 13 0 1.504940 1.521345 -0.003051 3 17 0 -0.497775 1.794896 -0.000321 4 17 0 1.778699 -0.481268 0.000045 5 17 0 -1.103075 -1.086992 -1.773070 6 17 0 2.383493 2.400608 1.773271 7 35 0 2.460764 2.476921 -1.918608 8 35 0 -1.179391 -1.163494 1.918698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.445214 0.000000 3 Cl 2.021232 2.021313 0.000000 4 Cl 2.021343 2.021241 3.219201 0.000000 5 Cl 2.168024 4.091226 3.437194 3.437362 0.000000 6 Cl 4.091011 2.168012 3.437182 3.437341 6.074211 7 Br 4.255364 2.344372 3.591369 3.591284 5.042183 8 Br 2.344358 4.255246 3.591560 3.591234 3.693349 6 7 8 6 Cl 0.000000 7 Br 3.693475 0.000000 8 Br 5.041638 6.420924 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 1.114514 -0.502634 0.000153 2 13 0 -1.114522 0.502585 -0.000008 3 17 0 -0.000125 -0.000199 1.609661 4 17 0 0.000000 -0.000068 -1.609541 5 17 0 1.512470 -2.633821 0.000191 6 17 0 -1.512064 2.633838 0.000278 7 35 0 -3.137026 -0.682977 -0.000185 8 35 0 3.136893 0.683116 -0.000155 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6712313 0.2575732 0.2148171 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 880.6863244530 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 706 LenP2D= 4391. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.60D-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= 0.999969 -0.000004 -0.000001 -0.007904 Ang= -0.91 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.31760674 A.U. after 13 cycles NFock= 13 Conv=0.87D-08 -V/T= 2.0092 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 706 LenP2D= 4391. 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 -0.116970642 -0.117036196 -0.002663531 2 13 0.116982910 0.117025024 0.002677759 3 17 -0.067822489 0.067835895 -0.000015906 4 17 0.067807550 -0.067831218 0.000002083 5 17 0.008866607 0.008867129 0.009826374 6 17 -0.008859110 -0.008867821 -0.009829707 7 35 -0.006472131 -0.006470560 0.006115968 8 35 0.006467304 0.006477746 -0.006113039 ------------------------------------------------------------------- Cartesian Forces: Max 0.117036196 RMS 0.055499296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081691912 RMS 0.033234454 Search for a local minimum. Step number 4 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.019 exceeds DXMaxT= 0.505 scaled by 0.500 Quartic linear search produced a step of 0.99981. Iteration 1 RMS(Cart)= 0.09427380 RMS(Int)= 0.09283813 Iteration 2 RMS(Cart)= 0.05906713 RMS(Int)= 0.02419020 Iteration 3 RMS(Cart)= 0.02144332 RMS(Int)= 0.00106876 Iteration 4 RMS(Cart)= 0.00000549 RMS(Int)= 0.00106875 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00106875 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.81957 0.08169 0.47736 0.00000 0.47736 4.29694 R2 3.81979 0.08165 0.47742 0.00000 0.47742 4.29720 R3 4.09697 -0.01524 -0.07187 0.00000 -0.07187 4.02510 R4 4.43020 -0.01027 -0.04558 0.00000 -0.04558 4.38462 R5 3.81973 0.08167 0.47740 0.00000 0.47740 4.29713 R6 3.81959 0.08169 0.47737 0.00000 0.47737 4.29696 R7 4.09695 -0.01524 -0.07189 0.00000 -0.07189 4.02506 R8 4.43022 -0.01028 -0.04556 0.00000 -0.04556 4.38466 A1 1.84239 -0.04591 0.14359 0.00000 0.14364 1.98603 A2 1.92364 0.00884 -0.03581 0.00000 -0.03621 1.88743 A3 1.92848 0.00938 -0.03357 0.00000 -0.03449 1.89398 A4 1.92370 0.00884 -0.03580 0.00000 -0.03620 1.88750 A5 1.92814 0.00941 -0.03351 0.00000 -0.03442 1.89372 A6 1.91649 0.00792 0.00127 0.00000 -0.00188 1.91461 A7 1.84240 -0.04592 0.14359 0.00000 0.14364 1.98604 A8 1.92358 0.00885 -0.03581 0.00000 -0.03621 1.88737 A9 1.92826 0.00940 -0.03350 0.00000 -0.03442 1.89384 A10 1.92376 0.00883 -0.03584 0.00000 -0.03624 1.88753 A11 1.92824 0.00940 -0.03349 0.00000 -0.03442 1.89382 A12 1.91659 0.00792 0.00124 0.00000 -0.00191 1.91468 A13 1.29920 0.04591 -0.14359 0.00000 -0.14364 1.15556 A14 1.29919 0.04591 -0.14359 0.00000 -0.14364 1.15555 D1 -0.00013 0.00000 0.00003 0.00000 0.00003 -0.00010 D2 -2.07715 0.01131 -0.02187 0.00000 -0.02037 -2.09752 D3 2.08472 -0.01072 0.02636 0.00000 0.02512 2.10984 D4 0.00013 0.00000 -0.00003 0.00000 -0.00003 0.00010 D5 2.07711 -0.01131 0.02187 0.00000 0.02038 2.09748 D6 -2.08494 0.01073 -0.02627 0.00000 -0.02505 -2.10999 D7 0.00013 0.00000 -0.00003 0.00000 -0.00003 0.00010 D8 -2.07695 0.01131 -0.02187 0.00000 -0.02038 -2.09732 D9 2.08499 -0.01072 0.02632 0.00000 0.02509 2.11008 D10 -0.00013 0.00000 0.00003 0.00000 0.00003 -0.00010 D11 2.07682 -0.01131 0.02191 0.00000 0.02041 2.09724 D12 -2.08500 0.01072 -0.02631 0.00000 -0.02509 -2.11009 Item Value Threshold Converged? Maximum Force 0.081692 0.000450 NO RMS Force 0.033234 0.000300 NO Maximum Displacement 0.394529 0.001800 NO RMS Displacement 0.136815 0.001200 NO Predicted change in Energy=-7.985427D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.237697 -0.221389 0.004374 2 13 0 1.518593 1.534997 -0.004420 3 17 0 -0.706543 2.003587 -0.000334 4 17 0 1.987475 -0.689985 0.000082 5 17 0 -1.100790 -1.084734 -1.741067 6 17 0 2.381239 2.398296 1.741242 7 35 0 2.467671 2.483884 -1.897164 8 35 0 -1.186339 -1.170353 1.897271 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.483852 0.000000 3 Cl 2.273842 2.273945 0.000000 4 Cl 2.273981 2.273855 3.809602 0.000000 5 Cl 2.129991 4.091467 3.566975 3.567185 0.000000 6 Cl 4.091245 2.129972 3.566971 3.567095 6.031791 7 Br 4.272395 2.320261 3.728845 3.728749 5.049090 8 Br 2.320240 4.272237 3.728942 3.728696 3.640351 6 7 8 6 Cl 0.000000 7 Br 3.640439 0.000000 8 Br 5.048486 6.411160 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 1.137352 -0.498858 0.000112 2 13 0 -1.137344 0.498779 -0.000010 3 17 0 -0.000080 -0.000234 1.904837 4 17 0 -0.000014 -0.000025 -1.904764 5 17 0 1.546878 -2.589109 0.000118 6 17 0 -1.546460 2.589092 0.000268 7 35 0 -3.130832 -0.688493 -0.000150 8 35 0 3.130672 0.688657 -0.000111 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6238274 0.2479017 0.2158588 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 840.8887372139 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 706 LenP2D= 4317. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.78D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000006 -0.000002 -0.003407 Ang= -0.39 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.35780707 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 706 LenP2D= 4317. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.060696619 -0.060719904 0.000554494 2 13 0.060701232 0.060714552 -0.000557035 3 17 0.014655975 -0.014649593 0.000002990 4 17 -0.014662681 0.014651585 -0.000004298 5 17 0.007311914 0.007310575 0.002285682 6 17 -0.007305265 -0.007310194 -0.002285744 7 35 -0.006667428 -0.006666885 0.002256645 8 35 0.006662872 0.006669865 -0.002252734 ------------------------------------------------------------------- Cartesian Forces: Max 0.060719904 RMS 0.025830929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061095859 RMS 0.023524616 Search for a local minimum. Step number 5 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08882 0.08888 0.10119 0.13151 0.14440 Eigenvalues --- 0.16584 0.17088 0.17281 0.18525 0.18828 Eigenvalues --- 0.21412 0.21412 0.21452 0.21452 0.27566 Eigenvalues --- 2.17980 2.72698 2.84104 RFO step: Lambda=-6.10171674D-02 EMin= 8.88201652D-02 Quartic linear search produced a step of -0.23365. Iteration 1 RMS(Cart)= 0.12866254 RMS(Int)= 0.01015610 Iteration 2 RMS(Cart)= 0.01265484 RMS(Int)= 0.00177595 Iteration 3 RMS(Cart)= 0.00009551 RMS(Int)= 0.00177479 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00177479 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29694 0.00937 -0.11153 0.05106 -0.06047 4.23647 R2 4.29720 0.00936 -0.11155 0.05106 -0.06048 4.23672 R3 4.02510 -0.00780 0.01679 -0.04186 -0.02506 4.00004 R4 4.38462 -0.00729 0.01065 -0.05175 -0.04110 4.34352 R5 4.29713 0.00937 -0.11154 0.05106 -0.06048 4.23665 R6 4.29696 0.00937 -0.11154 0.05106 -0.06047 4.23649 R7 4.02506 -0.00779 0.01680 -0.04184 -0.02505 4.00002 R8 4.38466 -0.00729 0.01065 -0.05177 -0.04113 4.34353 A1 1.98603 -0.06109 -0.03356 -0.18698 -0.22186 1.76417 A2 1.88743 0.01222 0.00846 0.03155 0.03690 1.92433 A3 1.89398 0.01277 0.00806 0.03368 0.03882 1.93280 A4 1.88750 0.01221 0.00846 0.03153 0.03687 1.92438 A5 1.89372 0.01278 0.00804 0.03374 0.03887 1.93258 A6 1.91461 0.01286 0.00044 0.06322 0.05997 1.97459 A7 1.98604 -0.06110 -0.03356 -0.18699 -0.22186 1.76418 A8 1.88737 0.01222 0.00846 0.03155 0.03690 1.92428 A9 1.89384 0.01277 0.00804 0.03371 0.03884 1.93267 A10 1.88753 0.01221 0.00847 0.03152 0.03688 1.92441 A11 1.89382 0.01278 0.00804 0.03373 0.03885 1.93267 A12 1.91468 0.01286 0.00045 0.06320 0.05996 1.97464 A13 1.15556 0.06109 0.03356 0.18699 0.22186 1.37743 A14 1.15555 0.06109 0.03356 0.18698 0.22186 1.37741 D1 -0.00010 0.00000 -0.00001 0.00001 0.00000 -0.00010 D2 -2.09752 0.01483 0.00476 0.05685 0.06170 -2.03583 D3 2.10984 -0.01456 -0.00587 -0.05526 -0.06135 2.04849 D4 0.00010 0.00000 0.00001 -0.00001 0.00000 0.00010 D5 2.09748 -0.01483 -0.00476 -0.05684 -0.06169 2.03579 D6 -2.10999 0.01456 0.00585 0.05527 0.06134 -2.04865 D7 0.00010 0.00000 0.00001 -0.00001 0.00000 0.00010 D8 -2.09732 0.01482 0.00476 0.05683 0.06168 -2.03565 D9 2.11008 -0.01456 -0.00586 -0.05526 -0.06134 2.04874 D10 -0.00010 0.00000 -0.00001 0.00001 0.00000 -0.00010 D11 2.09724 -0.01482 -0.00477 -0.05683 -0.06169 2.03555 D12 -2.11009 0.01456 0.00586 0.05526 0.06135 -2.04874 Item Value Threshold Converged? Maximum Force 0.061096 0.000450 NO RMS Force 0.023525 0.000300 NO Maximum Displacement 0.244413 0.001800 NO RMS Displacement 0.139544 0.001200 NO Predicted change in Energy=-3.736466D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.367009 -0.350727 0.005780 2 13 0 1.647906 1.664329 -0.005816 3 17 0 -0.583570 1.880623 -0.000307 4 17 0 1.864499 -0.567029 0.000058 5 17 0 -1.187484 -1.171481 -1.764451 6 17 0 2.467996 2.485032 1.764607 7 35 0 2.547961 2.564218 -1.919761 8 35 0 -1.266690 -1.250662 1.919875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.849643 0.000000 3 Cl 2.241842 2.241941 0.000000 4 Cl 2.241975 2.241853 3.461798 0.000000 5 Cl 2.116728 4.378819 3.576626 3.576794 0.000000 6 Cl 4.378613 2.116719 3.576631 3.576719 6.259942 7 Br 4.549908 2.298497 3.736054 3.735978 5.285179 8 Br 2.298492 4.549761 3.736133 3.735960 3.686028 6 7 8 6 Cl 0.000000 7 Br 3.686087 0.000000 8 Br 5.284638 6.621758 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 1.321841 -0.531890 0.000103 2 13 0 -1.321828 0.531821 -0.000019 3 17 0 -0.000057 -0.000202 1.730926 4 17 0 -0.000026 -0.000058 -1.730871 5 17 0 1.729244 -2.609042 0.000108 6 17 0 -1.728872 2.609034 0.000212 7 35 0 -3.222296 -0.760970 -0.000115 8 35 0 3.222151 0.761126 -0.000098 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6385425 0.2347853 0.2001577 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 836.0024053984 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= 702 LenP2D= 4273. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 3.25D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 0.000005 -0.000001 -0.012570 Ang= 1.44 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40165491 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4273. 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 -0.030576202 -0.030599470 -0.000444557 2 13 0.030581337 0.030594136 0.000444370 3 17 0.002156425 -0.002148877 0.000000941 4 17 -0.002163802 0.002150974 -0.000001679 5 17 0.004646148 0.004645557 0.001607774 6 17 -0.004641935 -0.004645315 -0.001608028 7 35 -0.003781920 -0.003781694 0.000732329 8 35 0.003779948 0.003784689 -0.000731150 ------------------------------------------------------------------- Cartesian Forces: Max 0.030599470 RMS 0.012765798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023765792 RMS 0.009866672 Search for a local minimum. Step number 6 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.38D-02 DEPred=-3.74D-02 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 5.15D-01 DXNew= 8.4853D-01 1.5446D+00 Trust test= 1.17D+00 RLast= 5.15D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08882 0.08911 0.10119 0.12610 0.14475 Eigenvalues --- 0.16392 0.17088 0.17786 0.18362 0.19496 Eigenvalues --- 0.19773 0.19773 0.19818 0.19818 0.25439 Eigenvalues --- 2.37793 2.65914 2.84104 RFO step: Lambda=-2.72663652D-03 EMin= 8.88201654D-02 Quartic linear search produced a step of 1.03026. Iteration 1 RMS(Cart)= 0.11340384 RMS(Int)= 0.01222100 Iteration 2 RMS(Cart)= 0.01523666 RMS(Int)= 0.00466723 Iteration 3 RMS(Cart)= 0.00012117 RMS(Int)= 0.00466615 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00466615 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23647 0.00879 -0.06230 0.03230 -0.03000 4.20647 R2 4.23672 0.00877 -0.06231 0.03230 -0.03001 4.20670 R3 4.00004 -0.00495 -0.02582 -0.02292 -0.04874 3.95130 R4 4.34352 -0.00357 -0.04234 -0.02633 -0.06867 4.27485 R5 4.23665 0.00878 -0.06231 0.03230 -0.03001 4.20665 R6 4.23649 0.00879 -0.06230 0.03230 -0.03000 4.20649 R7 4.00002 -0.00495 -0.02580 -0.02291 -0.04871 3.95131 R8 4.34353 -0.00357 -0.04237 -0.02632 -0.06869 4.27484 A1 1.76417 -0.02376 -0.22857 0.00556 -0.22658 1.53759 A2 1.92433 0.00288 0.03802 -0.01579 0.01382 1.93816 A3 1.93280 0.00327 0.03999 -0.01401 0.01817 1.95097 A4 1.92438 0.00288 0.03799 -0.01581 0.01379 1.93817 A5 1.93258 0.00328 0.04004 -0.01397 0.01825 1.95084 A6 1.97459 0.00820 0.06179 0.04814 0.10134 2.07593 A7 1.76418 -0.02377 -0.22858 0.00556 -0.22658 1.53760 A8 1.92428 0.00288 0.03802 -0.01578 0.01384 1.93811 A9 1.93267 0.00327 0.04001 -0.01399 0.01821 1.95089 A10 1.92441 0.00288 0.03799 -0.01580 0.01379 1.93820 A11 1.93267 0.00328 0.04003 -0.01398 0.01823 1.95090 A12 1.97464 0.00819 0.06177 0.04812 0.10131 2.07595 A13 1.37743 0.02376 0.22858 -0.00556 0.22658 1.60401 A14 1.37741 0.02377 0.22857 -0.00556 0.22658 1.60399 D1 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00009 D2 -2.03583 0.00770 0.06356 0.02156 0.08348 -1.95234 D3 2.04849 -0.00742 -0.06321 -0.01893 -0.08103 1.96746 D4 0.00010 0.00000 0.00000 0.00000 0.00000 0.00009 D5 2.03579 -0.00770 -0.06356 -0.02155 -0.08346 1.95233 D6 -2.04865 0.00742 0.06320 0.01896 0.08107 -1.96758 D7 0.00010 0.00000 0.00000 0.00000 0.00000 0.00009 D8 -2.03565 0.00770 0.06354 0.02155 0.08346 -1.95219 D9 2.04874 -0.00742 -0.06320 -0.01894 -0.08103 1.96771 D10 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00009 D11 2.03555 -0.00770 -0.06355 -0.02154 -0.08345 1.95210 D12 -2.04874 0.00742 0.06320 0.01894 0.08105 -1.96769 Item Value Threshold Converged? Maximum Force 0.023766 0.000450 NO RMS Force 0.009867 0.000300 NO Maximum Displacement 0.244824 0.001800 NO RMS Displacement 0.125276 0.001200 NO Predicted change in Energy=-5.832644D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.490826 -0.474580 0.007594 2 13 0 1.771720 1.788166 -0.007618 3 17 0 -0.454020 1.751069 -0.000269 4 17 0 1.734944 -0.437495 0.000034 5 17 0 -1.235640 -1.219717 -1.798518 6 17 0 2.516257 2.533235 1.798642 7 35 0 2.591038 2.607365 -1.950538 8 35 0 -1.309864 -1.293739 1.950657 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.199901 0.000000 3 Cl 2.225967 2.226061 0.000000 4 Cl 2.226092 2.225977 3.095379 0.000000 5 Cl 2.090936 4.615073 3.559523 3.559639 0.000000 6 Cl 4.614905 2.090942 3.559551 3.559589 6.411001 7 Br 4.778132 2.262146 3.716068 3.716019 5.414160 8 Br 2.262155 4.777985 3.716106 3.716039 3.750640 6 7 8 6 Cl 0.000000 7 Br 3.750658 0.000000 8 Br 5.413691 6.756846 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 1.491954 -0.577920 0.000077 2 13 0 -1.491927 0.577857 -0.000029 3 17 0 -0.000025 -0.000170 1.547699 4 17 0 -0.000037 -0.000084 -1.547681 5 17 0 1.812213 -2.644185 0.000063 6 17 0 -1.811905 2.644171 0.000132 7 35 0 -3.280687 -0.806932 -0.000060 8 35 0 3.280557 0.807086 -0.000062 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6509189 0.2279653 0.1901157 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 836.9496553367 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4258. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.28D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.000004 -0.000001 -0.005629 Ang= 0.65 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41187001 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= 702 LenP2D= 4258. 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 -0.009651390 -0.009670550 -0.001748431 2 13 0.009656854 0.009667103 0.001752687 3 17 -0.017530203 0.017537424 -0.000002387 4 17 0.017523532 -0.017535410 0.000001373 5 17 -0.000177805 -0.000178793 -0.002254281 6 17 0.000178263 0.000177686 0.002252659 7 35 0.001062500 0.001062425 -0.004102530 8 35 -0.001061753 -0.001059885 0.004100911 ------------------------------------------------------------------- Cartesian Forces: Max 0.017537424 RMS 0.008310082 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014166440 RMS 0.005576670 Search for a local minimum. Step number 7 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.02D-02 DEPred=-5.83D-03 R= 1.75D+00 TightC=F SS= 1.41D+00 RLast= 5.48D-01 DXNew= 1.4270D+00 1.6429D+00 Trust test= 1.75D+00 RLast= 5.48D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08882 0.08988 0.10119 0.11533 0.15468 Eigenvalues --- 0.16182 0.17088 0.17867 0.17867 0.17914 Eigenvalues --- 0.17914 0.17976 0.20130 0.20414 0.24551 Eigenvalues --- 2.53153 2.56181 2.84104 RFO step: Lambda=-4.46511105D-03 EMin= 8.88201654D-02 Quartic linear search produced a step of -0.22453. Iteration 1 RMS(Cart)= 0.03129007 RMS(Int)= 0.00078233 Iteration 2 RMS(Cart)= 0.00084771 RMS(Int)= 0.00064160 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00064160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.20647 0.01417 0.00674 0.07752 0.08426 4.29072 R2 4.20670 0.01415 0.00674 0.07752 0.08426 4.29097 R3 3.95130 0.00207 0.01094 -0.00641 0.00453 3.95583 R4 4.27485 0.00429 0.01542 0.01794 0.03336 4.30822 R5 4.20665 0.01416 0.00674 0.07752 0.08426 4.29091 R6 4.20649 0.01416 0.00674 0.07752 0.08426 4.29074 R7 3.95131 0.00207 0.01094 -0.00641 0.00452 3.95583 R8 4.27484 0.00430 0.01542 0.01796 0.03338 4.30822 A1 1.53759 0.00660 0.05087 -0.00785 0.04361 1.58120 A2 1.93816 -0.00185 -0.00310 -0.00796 -0.00989 1.92827 A3 1.95097 -0.00187 -0.00408 -0.00686 -0.00989 1.94109 A4 1.93817 -0.00185 -0.00310 -0.00797 -0.00990 1.92827 A5 1.95084 -0.00186 -0.00410 -0.00683 -0.00986 1.94097 A6 2.07593 0.00182 -0.02275 0.02675 0.00472 2.08065 A7 1.53760 0.00659 0.05087 -0.00785 0.04361 1.58121 A8 1.93811 -0.00185 -0.00311 -0.00796 -0.00989 1.92822 A9 1.95089 -0.00186 -0.00409 -0.00684 -0.00987 1.94102 A10 1.93820 -0.00185 -0.00310 -0.00798 -0.00990 1.92830 A11 1.95090 -0.00186 -0.00409 -0.00683 -0.00987 1.94104 A12 2.07595 0.00182 -0.02275 0.02673 0.00472 2.08067 A13 1.60401 -0.00660 -0.05087 0.00785 -0.04361 1.56040 A14 1.60399 -0.00659 -0.05087 0.00785 -0.04361 1.56038 D1 -0.00009 0.00000 0.00000 0.00001 0.00001 -0.00009 D2 -1.95234 -0.00043 -0.01874 0.01270 -0.00556 -1.95790 D3 1.96746 0.00050 0.01819 -0.01159 0.00621 1.97367 D4 0.00009 0.00000 0.00000 -0.00001 -0.00001 0.00009 D5 1.95233 0.00043 0.01874 -0.01268 0.00556 1.95790 D6 -1.96758 -0.00050 -0.01820 0.01163 -0.00619 -1.97377 D7 0.00009 0.00000 0.00000 -0.00001 -0.00001 0.00009 D8 -1.95219 -0.00043 -0.01874 0.01269 -0.00556 -1.95775 D9 1.96771 0.00050 0.01819 -0.01161 0.00620 1.97391 D10 -0.00009 0.00000 0.00000 0.00001 0.00001 -0.00009 D11 1.95210 0.00043 0.01874 -0.01267 0.00558 1.95768 D12 -1.96769 -0.00050 -0.01820 0.01161 -0.00620 -1.97389 Item Value Threshold Converged? Maximum Force 0.014166 0.000450 NO RMS Force 0.005577 0.000300 NO Maximum Displacement 0.088484 0.001800 NO RMS Displacement 0.031594 0.001200 NO Predicted change in Energy=-3.299114D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.488876 -0.472636 0.006246 2 13 0 1.769769 1.786216 -0.006272 3 17 0 -0.500843 1.797876 -0.000267 4 17 0 1.781767 -0.484307 0.000042 5 17 0 -1.230125 -1.214221 -1.805562 6 17 0 2.510758 2.527714 1.805680 7 35 0 2.593716 2.610062 -1.965844 8 35 0 -1.312558 -1.296401 1.965963 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.194377 0.000000 3 Cl 2.270553 2.270650 0.000000 4 Cl 2.270682 2.270564 3.227797 0.000000 5 Cl 2.093334 4.608626 3.586596 3.586708 0.000000 6 Cl 4.608456 2.093335 3.586621 3.586646 6.406040 7 Br 4.784824 2.279811 3.754922 3.754875 5.410415 8 Br 2.279809 4.784660 3.754929 3.754889 3.773320 6 7 8 6 Cl 0.000000 7 Br 3.773335 0.000000 8 Br 5.409925 6.780748 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 1.485050 -0.587985 0.000066 2 13 0 -1.485017 0.587918 -0.000030 3 17 0 -0.000014 -0.000166 1.613902 4 17 0 -0.000040 -0.000082 -1.613895 5 17 0 1.784872 -2.659736 0.000044 6 17 0 -1.784557 2.659712 0.000114 7 35 0 -3.295160 -0.798053 -0.000045 8 35 0 3.295020 0.798211 -0.000049 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6355263 0.2257602 0.1893195 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 828.2505466642 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4241. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.27D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000000 0.000000 0.002779 Ang= 0.32 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41567709 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 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 -0.005800101 -0.005814757 0.001193537 2 13 0.005805445 0.005812373 -0.001192905 3 17 -0.004123805 0.004130709 -0.000000150 4 17 0.004118245 -0.004128705 0.000000059 5 17 0.000393910 0.000393016 -0.001101536 6 17 -0.000392926 -0.000393562 0.001100880 7 35 -0.000894355 -0.000894194 0.000168351 8 35 0.000893587 0.000895120 -0.000168236 ------------------------------------------------------------------- Cartesian Forces: Max 0.005814757 RMS 0.002973226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004327261 RMS 0.001667080 Search for a local minimum. Step number 8 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -3.81D-03 DEPred=-3.30D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.98D-01 DXNew= 2.4000D+00 5.9531D-01 Trust test= 1.15D+00 RLast= 1.98D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08672 0.08882 0.09763 0.10119 0.13948 Eigenvalues --- 0.15911 0.17088 0.17244 0.18207 0.18207 Eigenvalues --- 0.18256 0.18256 0.19878 0.20272 0.24514 Eigenvalues --- 2.51928 2.59188 2.84104 RFO step: Lambda=-6.52519436D-04 EMin= 8.67226816D-02 Quartic linear search produced a step of 0.30954. Iteration 1 RMS(Cart)= 0.01392297 RMS(Int)= 0.00010375 Iteration 2 RMS(Cart)= 0.00010349 RMS(Int)= 0.00002162 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29072 0.00433 0.02608 0.02224 0.04833 4.33905 R2 4.29097 0.00431 0.02608 0.02224 0.04832 4.33929 R3 3.95583 0.00067 0.00140 -0.00069 0.00071 3.95654 R4 4.30822 -0.00079 0.01033 -0.02381 -0.01348 4.29473 R5 4.29091 0.00432 0.02608 0.02224 0.04833 4.33923 R6 4.29074 0.00433 0.02608 0.02224 0.04832 4.33907 R7 3.95583 0.00067 0.00140 -0.00069 0.00071 3.95654 R8 4.30822 -0.00079 0.01033 -0.02382 -0.01349 4.29473 A1 1.58120 -0.00038 0.01350 -0.01891 -0.00543 1.57577 A2 1.92827 -0.00054 -0.00306 -0.00325 -0.00635 1.92192 A3 1.94109 -0.00061 -0.00306 -0.00359 -0.00669 1.93440 A4 1.92827 -0.00055 -0.00306 -0.00327 -0.00636 1.92190 A5 1.94097 -0.00061 -0.00305 -0.00356 -0.00665 1.93432 A6 2.08065 0.00201 0.00146 0.02173 0.02316 2.10382 A7 1.58121 -0.00038 0.01350 -0.01891 -0.00543 1.57578 A8 1.92822 -0.00054 -0.00306 -0.00325 -0.00635 1.92187 A9 1.94102 -0.00061 -0.00305 -0.00357 -0.00667 1.93435 A10 1.92830 -0.00054 -0.00307 -0.00326 -0.00636 1.92193 A11 1.94104 -0.00061 -0.00305 -0.00357 -0.00666 1.93438 A12 2.08067 0.00201 0.00146 0.02172 0.02315 2.10382 A13 1.56040 0.00038 -0.01350 0.01891 0.00543 1.56583 A14 1.56038 0.00038 -0.01350 0.01891 0.00543 1.56581 D1 -0.00009 0.00000 0.00000 0.00000 0.00001 -0.00008 D2 -1.95790 0.00083 -0.00172 0.01177 0.01004 -1.94786 D3 1.97367 -0.00094 0.00192 -0.01256 -0.01063 1.96304 D4 0.00009 0.00000 0.00000 0.00000 -0.00001 0.00008 D5 1.95790 -0.00083 0.00172 -0.01176 -0.01003 1.94787 D6 -1.97377 0.00094 -0.00191 0.01259 0.01066 -1.96311 D7 0.00009 0.00000 0.00000 0.00000 -0.00001 0.00008 D8 -1.95775 0.00083 -0.00172 0.01176 0.01003 -1.94772 D9 1.97391 -0.00094 0.00192 -0.01257 -0.01064 1.96326 D10 -0.00009 0.00000 0.00000 0.00000 0.00001 -0.00008 D11 1.95768 -0.00083 0.00173 -0.01175 -0.01001 1.94767 D12 -1.97389 0.00094 -0.00192 0.01258 0.01065 -1.96324 Item Value Threshold Converged? Maximum Force 0.004327 0.000450 NO RMS Force 0.001667 0.000300 NO Maximum Displacement 0.029961 0.001800 NO RMS Displacement 0.013885 0.001200 NO Predicted change in Energy=-4.969426D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.504720 -0.488491 0.006190 2 13 0 1.785613 1.802065 -0.006214 3 17 0 -0.510596 1.807618 -0.000257 4 17 0 1.791518 -0.494054 0.000042 5 17 0 -1.231478 -1.215612 -1.817747 6 17 0 2.512156 2.529078 1.817853 7 35 0 2.590617 2.606996 -1.973218 8 35 0 -1.309501 -1.293296 1.973336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.239201 0.000000 3 Cl 2.296125 2.296223 0.000000 4 Cl 2.296253 2.296136 3.255369 0.000000 5 Cl 2.093711 4.635824 3.600397 3.600487 0.000000 6 Cl 4.635664 2.093713 3.600424 3.600428 6.423012 7 Br 4.804290 2.272674 3.761529 3.761493 5.407856 8 Br 2.272675 4.804125 3.761514 3.761516 3.792682 6 7 8 6 Cl 0.000000 7 Br 3.792683 0.000000 8 Br 5.407382 6.782218 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 1.505125 -0.598166 0.000054 2 13 0 -1.505087 0.598098 -0.000034 3 17 0 -0.000001 -0.000153 1.627680 4 17 0 -0.000044 -0.000086 -1.627689 5 17 0 1.778955 -2.673893 0.000017 6 17 0 -1.778657 2.673861 0.000078 7 35 0 -3.294814 -0.802590 -0.000020 8 35 0 3.294677 0.802746 -0.000029 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6274860 0.2253027 0.1887197 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.9060767746 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.58D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 0.000169 Ang= 0.02 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41625914 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000634733 -0.000646063 -0.000387056 2 13 0.000639096 0.000643992 0.000387260 3 17 -0.000030891 0.000037310 0.000000437 4 17 0.000026126 -0.000035465 -0.000000082 5 17 0.000274278 0.000273644 -0.000383953 6 17 -0.000273572 -0.000273933 0.000383732 7 35 -0.000076415 -0.000076303 -0.000763672 8 35 0.000076111 0.000076818 0.000763336 ------------------------------------------------------------------- Cartesian Forces: Max 0.000763672 RMS 0.000394304 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000988461 RMS 0.000392082 Search for a local minimum. Step number 9 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 9 DE= -5.82D-04 DEPred=-4.97D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 2.4000D+00 3.2988D-01 Trust test= 1.17D+00 RLast= 1.10D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07224 0.08882 0.09606 0.10119 0.13381 Eigenvalues --- 0.16014 0.17088 0.17203 0.18137 0.18137 Eigenvalues --- 0.18183 0.18183 0.19976 0.20335 0.25025 Eigenvalues --- 2.53094 2.59447 2.84104 RFO step: Lambda=-3.93898701D-05 EMin= 7.22353646D-02 Quartic linear search produced a step of 0.13031. Iteration 1 RMS(Cart)= 0.00523909 RMS(Int)= 0.00001839 Iteration 2 RMS(Cart)= 0.00001401 RMS(Int)= 0.00000950 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000950 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33905 0.00017 0.00630 -0.00028 0.00602 4.34506 R2 4.33929 0.00016 0.00630 -0.00029 0.00601 4.34530 R3 3.95654 0.00014 0.00009 0.00031 0.00041 3.95695 R4 4.29473 0.00061 -0.00176 0.00859 0.00683 4.30157 R5 4.33923 0.00016 0.00630 -0.00028 0.00601 4.34525 R6 4.33907 0.00016 0.00630 -0.00028 0.00602 4.34508 R7 3.95654 0.00014 0.00009 0.00031 0.00041 3.95695 R8 4.29473 0.00061 -0.00176 0.00859 0.00684 4.30157 A1 1.57577 -0.00023 -0.00071 -0.00357 -0.00428 1.57149 A2 1.92192 -0.00028 -0.00083 -0.00135 -0.00219 1.91973 A3 1.93440 -0.00028 -0.00087 -0.00124 -0.00213 1.93227 A4 1.92190 -0.00028 -0.00083 -0.00136 -0.00220 1.91970 A5 1.93432 -0.00028 -0.00087 -0.00123 -0.00211 1.93220 A6 2.10382 0.00099 0.00302 0.00601 0.00903 2.11284 A7 1.57578 -0.00023 -0.00071 -0.00357 -0.00428 1.57150 A8 1.92187 -0.00028 -0.00083 -0.00135 -0.00219 1.91968 A9 1.93435 -0.00028 -0.00087 -0.00124 -0.00212 1.93223 A10 1.92193 -0.00028 -0.00083 -0.00135 -0.00220 1.91974 A11 1.93438 -0.00028 -0.00087 -0.00124 -0.00212 1.93226 A12 2.10382 0.00099 0.00302 0.00601 0.00903 2.11284 A13 1.56583 0.00023 0.00071 0.00357 0.00428 1.57011 A14 1.56581 0.00023 0.00071 0.00357 0.00428 1.57009 D1 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D2 -1.94786 0.00044 0.00131 0.00308 0.00437 -1.94349 D3 1.96304 -0.00044 -0.00138 -0.00301 -0.00438 1.95866 D4 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D5 1.94787 -0.00044 -0.00131 -0.00307 -0.00436 1.94351 D6 -1.96311 0.00044 0.00139 0.00302 0.00440 -1.95872 D7 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D8 -1.94772 0.00044 0.00131 0.00307 0.00436 -1.94336 D9 1.96326 -0.00044 -0.00139 -0.00302 -0.00439 1.95887 D10 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D11 1.94767 -0.00044 -0.00130 -0.00307 -0.00436 1.94331 D12 -1.96324 0.00044 0.00139 0.00302 0.00440 -1.95884 Item Value Threshold Converged? Maximum Force 0.000988 0.000450 NO RMS Force 0.000392 0.000300 NO Maximum Displacement 0.013856 0.001800 NO RMS Displacement 0.005237 0.001200 NO Predicted change in Energy=-2.664362D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.508773 -0.492547 0.005666 2 13 0 1.789665 1.806120 -0.005689 3 17 0 -0.509733 1.806754 -0.000250 4 17 0 1.790654 -0.493192 0.000043 5 17 0 -1.229305 -1.213458 -1.823444 6 17 0 2.510007 2.526914 1.823545 7 35 0 2.590142 2.606535 -1.980550 8 35 0 -1.309048 -1.292822 1.980665 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.250663 0.000000 3 Cl 2.299309 2.299405 0.000000 4 Cl 2.299434 2.299319 3.252927 0.000000 5 Cl 2.093926 4.640718 3.600487 3.600562 0.000000 6 Cl 4.640566 2.093927 3.600512 3.600509 6.424435 7 Br 4.811719 2.276292 3.764368 3.764338 5.404184 8 Br 2.276291 4.811555 3.764347 3.764363 3.805772 6 7 8 6 Cl 0.000000 7 Br 3.805772 0.000000 8 Br 5.403726 6.789690 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 1.508557 -0.605027 0.000050 2 13 0 -1.508518 0.604962 -0.000036 3 17 0 0.000001 -0.000144 1.626457 4 17 0 -0.000044 -0.000087 -1.626471 5 17 0 1.766465 -2.683009 0.000005 6 17 0 -1.766177 2.682977 0.000061 7 35 0 -3.299195 -0.800378 -0.000010 8 35 0 3.299062 0.800530 -0.000021 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6251382 0.2251276 0.1883452 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.2366591846 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4229. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.66D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000001 0.000000 0.001085 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41628695 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4229. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000078180 -0.000088904 0.000271772 2 13 0.000082641 0.000087178 -0.000272040 3 17 0.000138156 -0.000131881 0.000000423 4 17 -0.000142625 0.000133707 0.000000027 5 17 0.000166576 0.000166161 -0.000059218 6 17 -0.000166085 -0.000166349 0.000059009 7 35 -0.000301755 -0.000301643 0.000265782 8 35 0.000301273 0.000301730 -0.000265756 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301755 RMS 0.000190802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000473657 RMS 0.000234157 Search for a local minimum. Step number 10 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -2.78D-05 DEPred=-2.66D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.58D-02 DXNew= 2.4000D+00 7.7383D-02 Trust test= 1.04D+00 RLast= 2.58D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05814 0.08882 0.10119 0.11907 0.13192 Eigenvalues --- 0.16107 0.17088 0.17160 0.18093 0.18093 Eigenvalues --- 0.18138 0.18138 0.20026 0.20367 0.24973 Eigenvalues --- 2.53493 2.59317 2.84104 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-4.18689007D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01234 -0.01234 Iteration 1 RMS(Cart)= 0.00273965 RMS(Int)= 0.00000248 Iteration 2 RMS(Cart)= 0.00000256 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34506 -0.00026 0.00007 0.00015 0.00023 4.34529 R2 4.34530 -0.00027 0.00007 0.00015 0.00022 4.34552 R3 3.95695 -0.00006 0.00001 -0.00025 -0.00025 3.95670 R4 4.30157 -0.00044 0.00008 -0.00350 -0.00342 4.29815 R5 4.34525 -0.00026 0.00007 0.00015 0.00022 4.34547 R6 4.34508 -0.00026 0.00007 0.00015 0.00022 4.34531 R7 3.95695 -0.00006 0.00001 -0.00025 -0.00025 3.95670 R8 4.30157 -0.00044 0.00008 -0.00350 -0.00342 4.29815 A1 1.57149 0.00025 -0.00005 0.00017 0.00012 1.57161 A2 1.91973 -0.00018 -0.00003 -0.00107 -0.00110 1.91863 A3 1.93227 -0.00022 -0.00003 -0.00130 -0.00133 1.93094 A4 1.91970 -0.00018 -0.00003 -0.00108 -0.00110 1.91860 A5 1.93220 -0.00022 -0.00003 -0.00130 -0.00132 1.93088 A6 2.11284 0.00047 0.00011 0.00352 0.00363 2.11647 A7 1.57150 0.00025 -0.00005 0.00017 0.00012 1.57162 A8 1.91968 -0.00018 -0.00003 -0.00107 -0.00110 1.91859 A9 1.93223 -0.00022 -0.00003 -0.00130 -0.00133 1.93090 A10 1.91974 -0.00018 -0.00003 -0.00107 -0.00110 1.91864 A11 1.93226 -0.00022 -0.00003 -0.00130 -0.00133 1.93093 A12 2.11284 0.00047 0.00011 0.00352 0.00363 2.11647 A13 1.57011 -0.00025 0.00005 -0.00017 -0.00012 1.56999 A14 1.57009 -0.00024 0.00005 -0.00017 -0.00012 1.56997 D1 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D2 -1.94349 0.00013 0.00005 0.00124 0.00129 -1.94219 D3 1.95866 -0.00017 -0.00005 -0.00153 -0.00158 1.95707 D4 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D5 1.94351 -0.00012 -0.00005 -0.00124 -0.00129 1.94222 D6 -1.95872 0.00017 0.00005 0.00154 0.00159 -1.95713 D7 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D8 -1.94336 0.00012 0.00005 0.00123 0.00129 -1.94207 D9 1.95887 -0.00017 -0.00005 -0.00154 -0.00159 1.95728 D10 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D11 1.94331 -0.00012 -0.00005 -0.00123 -0.00128 1.94202 D12 -1.95884 0.00017 0.00005 0.00154 0.00159 -1.95725 Item Value Threshold Converged? Maximum Force 0.000474 0.000450 NO RMS Force 0.000234 0.000300 YES Maximum Displacement 0.006300 0.001800 NO RMS Displacement 0.002739 0.001200 NO Predicted change in Energy=-5.036952D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.508762 -0.492537 0.005549 2 13 0 1.789654 1.806110 -0.005570 3 17 0 -0.509862 1.806884 -0.000246 4 17 0 1.790782 -0.493321 0.000044 5 17 0 -1.227031 -1.211195 -1.825188 6 17 0 2.507749 2.524646 1.825285 7 35 0 2.586808 2.603209 -1.981031 8 35 0 -1.305729 -1.289492 1.981143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.250634 0.000000 3 Cl 2.299428 2.299523 0.000000 4 Cl 2.299551 2.299438 3.253291 0.000000 5 Cl 2.093795 4.638484 3.599104 3.599169 0.000000 6 Cl 4.638337 2.093797 3.599128 3.599121 6.421141 7 Br 4.807567 2.274482 3.761251 3.761225 5.396234 8 Br 2.274481 4.807409 3.761230 3.761253 3.807950 6 7 8 6 Cl 0.000000 7 Br 3.807948 0.000000 8 Br 5.395791 6.782610 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 1.507938 -0.606525 0.000048 2 13 0 -1.507900 0.606463 -0.000038 3 17 0 0.000002 -0.000138 1.626637 4 17 0 -0.000044 -0.000088 -1.626654 5 17 0 1.760353 -2.685050 -0.000002 6 17 0 -1.760076 2.685018 0.000050 7 35 0 -3.295753 -0.799543 -0.000004 8 35 0 3.295624 0.799691 -0.000016 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6246017 0.2256449 0.1886640 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.4558328897 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.66D-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 0.000000 0.000000 0.000306 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41629395 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000196777 0.000186283 -0.000057219 2 13 -0.000192514 -0.000188037 0.000056947 3 17 0.000127445 -0.000121296 0.000000398 4 17 -0.000131761 0.000123055 0.000000117 5 17 0.000087531 0.000087255 -0.000050270 6 17 -0.000087178 -0.000087369 0.000050132 7 35 -0.000072121 -0.000072055 -0.000078701 8 35 0.000071821 0.000072164 0.000078596 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196777 RMS 0.000108876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000261938 RMS 0.000146159 Search for a local minimum. Step number 11 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -7.00D-06 DEPred=-5.04D-06 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 8.87D-03 DXNew= 2.4000D+00 2.6617D-02 Trust test= 1.39D+00 RLast= 8.87D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05761 0.08882 0.10119 0.11372 0.13626 Eigenvalues --- 0.15590 0.16541 0.17088 0.17619 0.18090 Eigenvalues --- 0.18090 0.18134 0.18134 0.20035 0.20373 Eigenvalues --- 2.53527 2.59325 2.84103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-2.14366821D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.57639 -0.54611 -0.03029 Iteration 1 RMS(Cart)= 0.00355717 RMS(Int)= 0.00000235 Iteration 2 RMS(Cart)= 0.00000236 RMS(Int)= 0.00000031 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34529 -0.00023 0.00031 -0.00185 -0.00154 4.34375 R2 4.34552 -0.00024 0.00031 -0.00185 -0.00154 4.34398 R3 3.95670 -0.00002 -0.00013 0.00014 0.00001 3.95671 R4 4.29815 0.00002 -0.00176 0.00150 -0.00026 4.29788 R5 4.34547 -0.00024 0.00031 -0.00185 -0.00154 4.34393 R6 4.34531 -0.00024 0.00031 -0.00185 -0.00154 4.34377 R7 3.95670 -0.00002 -0.00013 0.00014 0.00001 3.95672 R8 4.29815 0.00002 -0.00176 0.00150 -0.00026 4.29788 A1 1.57161 0.00022 -0.00006 0.00126 0.00120 1.57281 A2 1.91863 -0.00012 -0.00070 -0.00057 -0.00127 1.91736 A3 1.93094 -0.00014 -0.00083 -0.00071 -0.00154 1.92940 A4 1.91860 -0.00012 -0.00070 -0.00057 -0.00128 1.91733 A5 1.93088 -0.00014 -0.00083 -0.00071 -0.00154 1.92935 A6 2.11647 0.00026 0.00236 0.00124 0.00361 2.12008 A7 1.57162 0.00022 -0.00006 0.00126 0.00120 1.57281 A8 1.91859 -0.00012 -0.00070 -0.00057 -0.00127 1.91732 A9 1.93090 -0.00014 -0.00083 -0.00071 -0.00154 1.92935 A10 1.91864 -0.00012 -0.00070 -0.00057 -0.00127 1.91737 A11 1.93093 -0.00014 -0.00083 -0.00071 -0.00154 1.92939 A12 2.11647 0.00026 0.00236 0.00124 0.00361 2.12008 A13 1.56999 -0.00022 0.00006 -0.00126 -0.00120 1.56879 A14 1.56997 -0.00022 0.00006 -0.00126 -0.00120 1.56877 D1 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D2 -1.94219 0.00006 0.00088 0.00021 0.00109 -1.94110 D3 1.95707 -0.00008 -0.00105 -0.00036 -0.00141 1.95567 D4 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D5 1.94222 -0.00006 -0.00087 -0.00020 -0.00108 1.94114 D6 -1.95713 0.00008 0.00105 0.00037 0.00141 -1.95571 D7 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D8 -1.94207 0.00006 0.00087 0.00020 0.00108 -1.94099 D9 1.95728 -0.00008 -0.00105 -0.00037 -0.00142 1.95586 D10 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D11 1.94202 -0.00006 -0.00087 -0.00020 -0.00107 1.94095 D12 -1.95725 0.00008 0.00105 0.00037 0.00142 -1.95583 Item Value Threshold Converged? Maximum Force 0.000262 0.000450 YES RMS Force 0.000146 0.000300 YES Maximum Displacement 0.007004 0.001800 NO RMS Displacement 0.003558 0.001200 NO Predicted change in Energy=-3.290884D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.507667 -0.491443 0.005248 2 13 0 1.788559 1.805016 -0.005267 3 17 0 -0.510142 1.807165 -0.000239 4 17 0 1.791060 -0.493601 0.000047 5 17 0 -1.223619 -1.207797 -1.827307 6 17 0 2.504358 2.521244 1.827398 7 35 0 2.583102 2.599514 -1.982667 8 35 0 -1.302044 -1.285793 1.982773 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.247535 0.000000 3 Cl 2.298615 2.298707 0.000000 4 Cl 2.298734 2.298624 3.254083 0.000000 5 Cl 2.093803 4.633583 3.596835 3.596886 0.000000 6 Cl 4.633444 2.093804 3.596857 3.596846 6.415640 7 Br 4.801944 2.274343 3.758456 3.758436 5.386175 8 Br 2.274342 4.801794 3.758435 3.758466 3.811685 6 7 8 6 Cl 0.000000 7 Br 3.811682 0.000000 8 Br 5.385756 6.776037 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 1.505343 -0.608815 0.000046 2 13 0 -1.505306 0.608756 -0.000039 3 17 0 0.000003 -0.000127 1.627032 4 17 0 -0.000043 -0.000087 -1.627051 5 17 0 1.750464 -2.688219 -0.000011 6 17 0 -1.750203 2.688188 0.000036 7 35 0 -3.292898 -0.797355 0.000004 8 35 0 3.292777 0.797496 -0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6239218 0.2262231 0.1890185 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.8141752297 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.63D-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 0.000001 0.000000 0.000641 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41629813 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000138837 0.000128624 -0.000080444 2 13 -0.000134776 -0.000130298 0.000080038 3 17 0.000042786 -0.000036805 0.000000346 4 17 -0.000046849 0.000038459 0.000000231 5 17 0.000014248 0.000014170 0.000003945 6 17 -0.000014064 -0.000014180 -0.000004020 7 35 0.000013132 0.000013141 -0.000059094 8 35 -0.000013314 -0.000013110 0.000058998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138837 RMS 0.000064291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093137 RMS 0.000048362 Search for a local minimum. Step number 12 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 DE= -4.18D-06 DEPred=-3.29D-06 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 8.37D-03 DXNew= 2.4000D+00 2.5101D-02 Trust test= 1.27D+00 RLast= 8.37D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05989 0.08824 0.08882 0.10119 0.13818 Eigenvalues --- 0.14165 0.16204 0.17088 0.17487 0.18095 Eigenvalues --- 0.18096 0.18139 0.18139 0.20038 0.20375 Eigenvalues --- 2.53482 2.59363 2.84103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-2.51574544D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.51526 -0.80897 0.24269 0.05102 Iteration 1 RMS(Cart)= 0.00104214 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34375 -0.00008 -0.00116 0.00005 -0.00111 4.34264 R2 4.34398 -0.00009 -0.00117 0.00005 -0.00112 4.34286 R3 3.95671 -0.00001 0.00006 -0.00010 -0.00004 3.95668 R4 4.29788 0.00006 0.00052 0.00002 0.00054 4.29842 R5 4.34393 -0.00009 -0.00117 0.00005 -0.00112 4.34281 R6 4.34377 -0.00008 -0.00116 0.00005 -0.00112 4.34265 R7 3.95672 -0.00001 0.00006 -0.00010 -0.00004 3.95668 R8 4.29788 0.00006 0.00052 0.00002 0.00054 4.29843 A1 1.57281 0.00009 0.00080 0.00004 0.00084 1.57365 A2 1.91736 -0.00002 -0.00022 0.00001 -0.00020 1.91716 A3 1.92940 -0.00003 -0.00030 -0.00003 -0.00033 1.92907 A4 1.91733 -0.00002 -0.00022 0.00001 -0.00021 1.91712 A5 1.92935 -0.00003 -0.00029 -0.00003 -0.00032 1.92902 A6 2.12008 0.00003 0.00033 0.00001 0.00034 2.12042 A7 1.57281 0.00009 0.00080 0.00004 0.00084 1.57365 A8 1.91732 -0.00002 -0.00022 0.00001 -0.00020 1.91712 A9 1.92935 -0.00003 -0.00030 -0.00003 -0.00033 1.92903 A10 1.91737 -0.00002 -0.00022 0.00001 -0.00021 1.91716 A11 1.92939 -0.00003 -0.00030 -0.00003 -0.00033 1.92907 A12 2.12008 0.00003 0.00033 0.00001 0.00034 2.12042 A13 1.56879 -0.00009 -0.00080 -0.00004 -0.00084 1.56795 A14 1.56877 -0.00009 -0.00080 -0.00004 -0.00084 1.56793 D1 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D2 -1.94110 -0.00001 -0.00004 -0.00003 -0.00007 -1.94118 D3 1.95567 0.00000 -0.00004 -0.00002 -0.00006 1.95561 D4 0.00008 0.00000 0.00000 0.00000 0.00000 0.00007 D5 1.94114 0.00001 0.00005 0.00003 0.00007 1.94122 D6 -1.95571 0.00000 0.00004 0.00002 0.00006 -1.95565 D7 0.00008 0.00000 0.00000 0.00000 0.00000 0.00007 D8 -1.94099 -0.00001 -0.00005 -0.00003 -0.00008 -1.94107 D9 1.95586 0.00000 -0.00004 -0.00002 -0.00006 1.95580 D10 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D11 1.94095 0.00001 0.00005 0.00003 0.00008 1.94103 D12 -1.95583 0.00000 0.00004 0.00002 0.00007 -1.95576 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.001884 0.001800 NO RMS Displacement 0.001042 0.001200 YES Predicted change in Energy=-4.003389D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.506888 -0.490665 0.005118 2 13 0 1.787781 1.804238 -0.005137 3 17 0 -0.510328 1.807351 -0.000235 4 17 0 1.791246 -0.493787 0.000049 5 17 0 -1.222622 -1.206805 -1.827582 6 17 0 2.503372 2.520253 1.827670 7 35 0 2.582168 2.598583 -1.982989 8 35 0 -1.301120 -1.284863 1.983091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245333 0.000000 3 Cl 2.298025 2.298115 0.000000 4 Cl 2.298141 2.298034 3.254609 0.000000 5 Cl 2.093782 4.631437 3.596068 3.596113 0.000000 6 Cl 4.631305 2.093783 3.596088 3.596076 6.413646 7 Br 4.799822 2.274629 3.757777 3.757759 5.383452 8 Br 2.274628 4.799677 3.757755 3.757789 3.812281 6 7 8 6 Cl 0.000000 7 Br 3.812279 0.000000 8 Br 5.383050 6.774280 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 1.503985 -0.609231 0.000044 2 13 0 -1.503950 0.609175 -0.000039 3 17 0 0.000003 -0.000121 1.627295 4 17 0 -0.000042 -0.000085 -1.627314 5 17 0 1.747783 -2.688771 -0.000014 6 17 0 -1.747532 2.688741 0.000031 7 35 0 -3.292178 -0.796590 0.000006 8 35 0 3.292062 0.796726 -0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6238425 0.2263814 0.1891302 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.9691086098 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.61D-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 0.000000 0.000000 0.000185 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41629861 A.U. after 7 cycles NFock= 7 Conv=0.16D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000005405 -0.000004561 -0.000011873 2 13 -0.000001510 0.000002988 0.000011428 3 17 0.000000805 0.000005076 0.000000309 4 17 -0.000004680 -0.000003509 0.000000261 5 17 0.000000118 0.000000104 -0.000001077 6 17 0.000000012 -0.000000079 0.000001008 7 35 0.000000484 0.000000468 0.000002449 8 35 -0.000000634 -0.000000487 -0.000002506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011873 RMS 0.000004129 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004868 RMS 0.000002716 Search for a local minimum. Step number 13 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 DE= -4.77D-07 DEPred=-4.00D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 3.04D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05902 0.08605 0.08882 0.10119 0.13549 Eigenvalues --- 0.14031 0.16346 0.17088 0.17477 0.18102 Eigenvalues --- 0.18102 0.18145 0.18145 0.20034 0.20373 Eigenvalues --- 2.53426 2.59388 2.84098 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.10940 -0.16638 0.08921 -0.02714 -0.00510 Iteration 1 RMS(Cart)= 0.00002322 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34264 0.00000 0.00000 0.00000 0.00000 4.34264 R2 4.34286 0.00000 0.00000 0.00000 0.00000 4.34286 R3 3.95668 0.00000 -0.00001 0.00001 -0.00001 3.95667 R4 4.29842 0.00000 0.00000 0.00000 0.00000 4.29843 R5 4.34281 0.00000 0.00000 0.00000 0.00000 4.34281 R6 4.34265 0.00000 0.00000 0.00000 0.00000 4.34266 R7 3.95668 0.00000 -0.00001 0.00001 -0.00001 3.95667 R8 4.29843 0.00000 0.00000 0.00000 0.00000 4.29843 A1 1.57365 0.00000 0.00001 0.00000 0.00000 1.57365 A2 1.91716 0.00000 0.00000 0.00002 0.00002 1.91718 A3 1.92907 0.00000 0.00000 -0.00002 -0.00002 1.92905 A4 1.91712 0.00000 0.00000 0.00002 0.00002 1.91714 A5 1.92902 0.00000 0.00000 -0.00002 -0.00002 1.92900 A6 2.12042 0.00000 -0.00001 0.00000 -0.00001 2.12041 A7 1.57365 0.00000 0.00001 0.00000 0.00000 1.57366 A8 1.91712 0.00000 0.00000 0.00002 0.00002 1.91714 A9 1.92903 0.00000 0.00000 -0.00002 -0.00002 1.92901 A10 1.91716 0.00000 0.00000 0.00002 0.00002 1.91718 A11 1.92907 0.00000 0.00000 -0.00002 -0.00002 1.92905 A12 2.12042 0.00000 -0.00001 0.00000 -0.00001 2.12041 A13 1.56795 0.00000 -0.00001 0.00000 0.00000 1.56794 A14 1.56793 0.00000 -0.00001 0.00000 0.00000 1.56793 D1 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D2 -1.94118 0.00000 -0.00001 -0.00002 -0.00003 -1.94120 D3 1.95561 0.00000 0.00000 -0.00002 -0.00002 1.95559 D4 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D5 1.94122 0.00000 0.00001 0.00002 0.00003 1.94124 D6 -1.95565 0.00000 0.00000 0.00002 0.00002 -1.95563 D7 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D8 -1.94107 0.00000 -0.00001 -0.00002 -0.00003 -1.94110 D9 1.95580 0.00000 0.00000 -0.00002 -0.00002 1.95577 D10 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D11 1.94103 0.00000 0.00001 0.00003 0.00003 1.94106 D12 -1.95576 0.00000 0.00000 0.00002 0.00002 -1.95574 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000053 0.001800 YES RMS Displacement 0.000023 0.001200 YES Predicted change in Energy=-6.046442D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.298 -DE/DX = 0.0 ! ! R2 R(1,4) 2.2981 -DE/DX = 0.0 ! ! R3 R(1,5) 2.0938 -DE/DX = 0.0 ! ! R4 R(1,8) 2.2746 -DE/DX = 0.0 ! ! R5 R(2,3) 2.2981 -DE/DX = 0.0 ! ! R6 R(2,4) 2.298 -DE/DX = 0.0 ! ! R7 R(2,6) 2.0938 -DE/DX = 0.0 ! ! R8 R(2,7) 2.2746 -DE/DX = 0.0 ! ! A1 A(3,1,4) 90.1633 -DE/DX = 0.0 ! ! A2 A(3,1,5) 109.8452 -DE/DX = 0.0 ! ! A3 A(3,1,8) 110.5275 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.8428 -DE/DX = 0.0 ! ! A5 A(4,1,8) 110.5248 -DE/DX = 0.0 ! ! A6 A(5,1,8) 121.4912 -DE/DX = 0.0 ! ! A7 A(3,2,4) 90.1637 -DE/DX = 0.0 ! ! A8 A(3,2,6) 109.8426 -DE/DX = 0.0 ! ! A9 A(3,2,7) 110.5252 -DE/DX = 0.0 ! ! A10 A(4,2,6) 109.8452 -DE/DX = 0.0 ! ! A11 A(4,2,7) 110.5273 -DE/DX = 0.0 ! ! A12 A(6,2,7) 121.491 -DE/DX = 0.0 ! ! A13 A(1,3,2) 89.8369 -DE/DX = 0.0 ! ! A14 A(1,4,2) 89.8361 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) -0.0042 -DE/DX = 0.0 ! ! D2 D(5,1,3,2) -111.2213 -DE/DX = 0.0 ! ! D3 D(8,1,3,2) 112.0482 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) 0.0042 -DE/DX = 0.0 ! ! D5 D(5,1,4,2) 111.2234 -DE/DX = 0.0 ! ! D6 D(8,1,4,2) -112.0507 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) 0.0042 -DE/DX = 0.0 ! ! D8 D(6,2,3,1) -111.2152 -DE/DX = 0.0 ! ! D9 D(7,2,3,1) 112.059 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) -0.0042 -DE/DX = 0.0 ! ! D11 D(6,2,4,1) 111.2129 -DE/DX = 0.0 ! ! D12 D(7,2,4,1) -112.057 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.506888 -0.490665 0.005118 2 13 0 1.787781 1.804238 -0.005137 3 17 0 -0.510328 1.807351 -0.000235 4 17 0 1.791246 -0.493787 0.000049 5 17 0 -1.222622 -1.206805 -1.827582 6 17 0 2.503372 2.520253 1.827670 7 35 0 2.582168 2.598583 -1.982989 8 35 0 -1.301120 -1.284863 1.983091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245333 0.000000 3 Cl 2.298025 2.298115 0.000000 4 Cl 2.298141 2.298034 3.254609 0.000000 5 Cl 2.093782 4.631437 3.596068 3.596113 0.000000 6 Cl 4.631305 2.093783 3.596088 3.596076 6.413646 7 Br 4.799822 2.274629 3.757777 3.757759 5.383452 8 Br 2.274628 4.799677 3.757755 3.757789 3.812281 6 7 8 6 Cl 0.000000 7 Br 3.812279 0.000000 8 Br 5.383050 6.774280 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 1.503985 -0.609231 0.000044 2 13 0 -1.503950 0.609175 -0.000039 3 17 0 0.000003 -0.000121 1.627295 4 17 0 -0.000042 -0.000085 -1.627314 5 17 0 1.747783 -2.688771 -0.000014 6 17 0 -1.747532 2.688741 0.000031 7 35 0 -3.292178 -0.796590 0.000006 8 35 0 3.292062 0.796726 -0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6238425 0.2263814 0.1891302 ********************************************************************** 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 -- -101.59185-101.59183-101.53721-101.53720 -56.16347 Alpha occ. eigenvalues -- -56.16345 -9.52758 -9.52752 -9.47098 -9.47096 Alpha occ. eigenvalues -- -7.28555 -7.28553 -7.28467 -7.28466 -7.28124 Alpha occ. eigenvalues -- -7.28121 -7.23059 -7.23059 -7.22593 -7.22593 Alpha occ. eigenvalues -- -7.22572 -7.22571 -4.25131 -4.25130 -2.80530 Alpha occ. eigenvalues -- -2.80530 -2.80451 -2.80448 -2.80280 -2.80279 Alpha occ. eigenvalues -- -0.91068 -0.88778 -0.83727 -0.83553 -0.78031 Alpha occ. eigenvalues -- -0.77930 -0.51124 -0.50848 -0.46395 -0.43352 Alpha occ. eigenvalues -- -0.42997 -0.41238 -0.40893 -0.40143 -0.38860 Alpha occ. eigenvalues -- -0.37179 -0.35663 -0.35271 -0.34931 -0.34823 Alpha occ. eigenvalues -- -0.32584 -0.32054 -0.32036 -0.31845 Alpha virt. eigenvalues -- -0.06385 -0.04768 -0.03206 0.01408 0.01971 Alpha virt. eigenvalues -- 0.02806 0.03035 0.05056 0.08428 0.11544 Alpha virt. eigenvalues -- 0.13242 0.14618 0.15181 0.16957 0.18324 Alpha virt. eigenvalues -- 0.19617 0.27902 0.32943 0.33017 0.33246 Alpha virt. eigenvalues -- 0.33674 0.35194 0.37259 0.37423 0.37830 Alpha virt. eigenvalues -- 0.41233 0.43375 0.44135 0.47425 0.47873 Alpha virt. eigenvalues -- 0.49369 0.52523 0.53268 0.53314 0.53585 Alpha virt. eigenvalues -- 0.54344 0.55200 0.55377 0.58853 0.61792 Alpha virt. eigenvalues -- 0.61941 0.63476 0.63954 0.64568 0.64677 Alpha virt. eigenvalues -- 0.67047 0.68884 0.74317 0.79833 0.80541 Alpha virt. eigenvalues -- 0.81851 0.84457 0.84683 0.84805 0.85501 Alpha virt. eigenvalues -- 0.85655 0.86736 0.89814 0.95096 0.95469 Alpha virt. eigenvalues -- 0.96896 0.97993 1.05161 1.06564 1.09200 Alpha virt. eigenvalues -- 1.14466 1.25526 1.25847 19.29769 19.40994 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.291021 -0.044004 0.199195 0.199152 0.419848 -0.004646 2 Al -0.044004 11.291023 0.199156 0.199192 -0.004646 0.419847 3 Cl 0.199195 0.199156 16.883710 -0.050041 -0.018517 -0.018516 4 Cl 0.199152 0.199192 -0.050041 16.883730 -0.018515 -0.018517 5 Cl 0.419848 -0.004646 -0.018517 -0.018515 16.823162 -0.000003 6 Cl -0.004646 0.419847 -0.018516 -0.018517 -0.000003 16.823167 7 Br -0.001672 0.448375 -0.018000 -0.018001 0.000001 -0.017330 8 Br 0.448373 -0.001671 -0.018001 -0.018000 -0.017330 0.000001 7 8 1 Al -0.001672 0.448373 2 Al 0.448375 -0.001671 3 Cl -0.018000 -0.018001 4 Cl -0.018001 -0.018000 5 Cl 0.000001 -0.017330 6 Cl -0.017330 0.000001 7 Br 6.756364 -0.000003 8 Br -0.000003 6.756364 Mulliken charges: 1 1 Al 0.492734 2 Al 0.492728 3 Cl -0.158987 4 Cl -0.159002 5 Cl -0.184001 6 Cl -0.184004 7 Br -0.149734 8 Br -0.149733 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492734 2 Al 0.492728 3 Cl -0.158987 4 Cl -0.159002 5 Cl -0.184001 6 Cl -0.184004 7 Br -0.149734 8 Br -0.149733 Electronic spatial extent (au): = 2636.8345 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.9630 YY= -114.5757 ZZ= -102.9046 XY= 0.3469 XZ= 0.0004 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4819 YY= -3.0946 ZZ= 8.5765 XY= 0.3469 XZ= 0.0004 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0028 YYY= 0.0050 ZZZ= 0.0003 XYY= -0.0020 XXY= 0.0021 XXZ= 0.0000 XZZ= -0.0012 YZZ= 0.0013 YYZ= 0.0000 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3051.9543 YYYY= -1434.0189 ZZZZ= -521.3806 XXXY= 194.1657 XXXZ= -0.0005 YYYX= 216.1931 YYYZ= 0.0003 ZZZX= -0.0015 ZZZY= -0.0006 XXYY= -743.5481 XXZZ= -568.9873 YYZZ= -325.7472 XXYZ= -0.0017 YYXZ= -0.0006 ZZXY= 54.2078 N-N= 8.239691086098D+02 E-N=-7.231366143377D+03 KE= 2.329924571794D+03 1\1\GINC-CX1-15-34-2\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\02-Mar-2014 \0\\# opt(maxcycle=50) b3lyp/gen geom=connectivity pseudo=read gfinput \\Isomer4optimisation\\0,1\Al,-0.5068875564,-0.4906651715,0.0051184104 \Al,1.7877805345,1.8042380593,-0.0051367305\Cl,-0.5103276161,1.8073514 785,-0.0002347402\Cl,1.7912456388,-0.4937874122,0.0000492014\Cl,-1.222 6219206,-1.2068052711,-1.8275823179\Cl,2.5033720697,2.5202526739,1.827 6698737\Br,2.5821676375,2.5985827754,-1.9829893862\Br,-1.3011198775,-1 .2848634123,1.9830909793\\Version=ES64L-G09RevD.01\State=1-A\HF=-2352. 4162986\RMSD=1.626e-09\RMSF=4.129e-06\Dipole=-0.0000458,-0.0000066,-0. 000064\Quadrupole=1.1882175,1.185968,-2.3741856,-5.1893133,0.3099389,0 .3089053\PG=C01 [X(Al2Br2Cl4)]\\@ THE MEEK SHALL INHERIT THE EARTH. (THE REST OF US WILL ESCAPE TO THE STARS) Job cpu time: 0 days 0 hours 9 minutes 53.4 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 2 10:51:43 2014.