Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/106824/Gau-30130.inp" -scrdir="/home/scan-user-1/run/106824/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 30131. 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 4-Mar-2015 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8991673.cx1b/rwf ---------------------------------------------------------------------- # opt b3lyp/gen geom=connectivity pseudo=read gfinput integral=grid=ul trafine ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,75=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------- LL_isomer_2_OPT --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -1.11622 2.26073 -0.00027 Al 0.42707 0.71754 0. Cl -1.11617 0.71754 0. Cl 0.42701 2.26073 0. Cl 1.34097 -0.19671 1.82935 Cl -2.0297 3.17386 -1.83039 Br 1.40225 -0.25743 -1.95207 Br -2.09216 3.23665 1.95094 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(1,6) 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(2,5) 2.24 estimate D2E/DX2 ! ! R8 R(2,7) 2.39 estimate D2E/DX2 ! ! A1 A(3,1,4) 89.9985 estimate D2E/DX2 ! ! A2 A(3,1,6) 114.067 estimate D2E/DX2 ! ! A3 A(3,1,8) 114.0921 estimate D2E/DX2 ! ! A4 A(4,1,6) 114.0758 estimate D2E/DX2 ! ! A5 A(4,1,8) 114.0918 estimate D2E/DX2 ! ! A6 A(6,1,8) 109.5139 estimate D2E/DX2 ! ! A7 A(3,2,4) 89.9977 estimate D2E/DX2 ! ! A8 A(3,2,5) 114.0787 estimate D2E/DX2 ! ! A9 A(3,2,7) 114.0807 estimate D2E/DX2 ! ! A10 A(4,2,5) 114.0896 estimate D2E/DX2 ! ! A11 A(4,2,7) 114.0763 estimate D2E/DX2 ! ! A12 A(5,2,7) 109.5156 estimate D2E/DX2 ! ! A13 A(1,3,2) 90.0016 estimate D2E/DX2 ! ! A14 A(1,4,2) 90.0022 estimate D2E/DX2 ! ! D1 D(4,1,3,2) -0.01 estimate D2E/DX2 ! ! D2 D(6,1,3,2) 116.5268 estimate D2E/DX2 ! ! D3 D(8,1,3,2) -116.5703 estimate D2E/DX2 ! ! D4 D(3,1,4,2) 0.01 estimate D2E/DX2 ! ! D5 D(6,1,4,2) -116.5189 estimate D2E/DX2 ! ! D6 D(8,1,4,2) 116.5706 estimate D2E/DX2 ! ! D7 D(4,2,3,1) 0.01 estimate D2E/DX2 ! ! D8 D(5,2,3,1) 116.5645 estimate D2E/DX2 ! ! D9 D(7,2,3,1) -116.53 estimate D2E/DX2 ! ! D10 D(3,2,4,1) -0.01 estimate D2E/DX2 ! ! D11 D(5,2,4,1) -116.5547 estimate D2E/DX2 ! ! D12 D(7,2,4,1) 116.5339 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.116216 2.260727 -0.000270 2 13 0 0.427074 0.717540 0.000000 3 17 0 -1.116173 0.717540 0.000000 4 17 0 0.427013 2.260730 0.000000 5 17 0 1.340973 -0.196713 1.829352 6 17 0 -2.029695 3.173863 -1.830390 7 35 0 1.402248 -0.257430 -1.952068 8 35 0 -2.092155 3.236651 1.950939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.182469 0.000000 3 Cl 1.543187 1.543247 0.000000 4 Cl 1.543229 1.543190 2.182397 0.000000 5 Cl 3.927379 2.240000 3.196867 3.197011 0.000000 6 Cl 2.240000 3.926775 3.196619 3.196804 6.009650 7 Br 4.061193 2.390000 3.332203 3.332083 3.782404 8 Br 2.390000 4.061847 3.332360 3.332385 4.856865 6 7 8 6 Cl 0.000000 7 Br 4.854565 0.000000 8 Br 3.782366 6.297056 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 0.970496 -0.498604 0.000021 2 13 0 -0.970545 0.499158 0.000026 3 17 0 0.000084 0.000400 -1.091180 4 17 0 0.000003 0.000387 1.091217 5 17 0 -1.284191 2.717091 -0.000223 6 17 0 1.282824 -2.716723 -0.000222 7 35 0 -3.089255 -0.606811 0.000084 8 35 0 3.089895 0.606045 0.000098 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7538542 0.2877105 0.2235799 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 997.9156125559 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2351.17217494 A.U. after 13 cycles NFock= 13 Conv=0.27D-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 -- -101.62142-101.62140-101.52369-101.52367 -56.13809 Alpha occ. eigenvalues -- -56.13803 -9.61158 -9.61152 -9.45567 -9.45563 Alpha occ. eigenvalues -- -7.36501 -7.36499 -7.36456 -7.36445 -7.35859 Alpha occ. eigenvalues -- -7.35853 -7.21532 -7.21530 -7.21081 -7.21079 Alpha occ. eigenvalues -- -7.21068 -7.21065 -4.30067 -4.29962 -2.86094 Alpha occ. eigenvalues -- -2.85738 -2.85644 -2.85305 -2.83636 -2.83566 Alpha occ. eigenvalues -- -1.19056 -1.03444 -0.81884 -0.81357 -0.76990 Alpha occ. eigenvalues -- -0.76283 -0.68112 -0.67146 -0.64739 -0.61946 Alpha occ. eigenvalues -- -0.53106 -0.47290 -0.41924 -0.39228 -0.37702 Alpha occ. eigenvalues -- -0.35393 -0.34148 -0.34054 -0.33318 -0.33224 Alpha occ. eigenvalues -- -0.31499 -0.30876 -0.30555 -0.30553 Alpha virt. eigenvalues -- -0.06341 -0.00727 -0.00455 -0.00290 0.01688 Alpha virt. eigenvalues -- 0.02552 0.04038 0.04972 0.06253 0.07434 Alpha virt. eigenvalues -- 0.10006 0.13820 0.15550 0.15814 0.17107 Alpha virt. eigenvalues -- 0.20527 0.22678 0.24420 0.24490 0.26850 Alpha virt. eigenvalues -- 0.27352 0.27394 0.36813 0.37223 0.39251 Alpha virt. eigenvalues -- 0.40208 0.42524 0.43586 0.45199 0.46623 Alpha virt. eigenvalues -- 0.49439 0.52831 0.53811 0.53912 0.57427 Alpha virt. eigenvalues -- 0.58490 0.58972 0.59618 0.60884 0.64521 Alpha virt. eigenvalues -- 0.66396 0.66961 0.69570 0.70157 0.71291 Alpha virt. eigenvalues -- 0.76998 0.82900 0.84196 0.84839 0.85849 Alpha virt. eigenvalues -- 0.86954 0.87191 0.87889 0.88829 0.93645 Alpha virt. eigenvalues -- 0.95515 0.96345 1.02456 1.04589 1.09728 Alpha virt. eigenvalues -- 1.11955 1.18210 1.21537 1.28987 1.46242 Alpha virt. eigenvalues -- 1.55805 1.68788 1.69939 19.28595 19.50226 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 12.331202 -0.473413 0.318879 0.318843 -0.018703 0.396143 2 Al -0.473413 12.331238 0.318851 0.318858 0.396156 -0.018719 3 Cl 0.318879 0.318851 15.881488 -0.189260 -0.026889 -0.026892 4 Cl 0.318843 0.318858 -0.189260 15.881510 -0.026877 -0.026878 5 Cl -0.018703 0.396156 -0.026889 -0.026877 16.963867 -0.000055 6 Cl 0.396143 -0.018719 -0.026892 -0.026878 -0.000055 16.963923 7 Br -0.015561 0.444751 -0.026407 -0.026415 -0.022619 -0.000181 8 Br 0.444791 -0.015567 -0.026412 -0.026411 -0.000179 -0.022620 7 8 1 Al -0.015561 0.444791 2 Al 0.444751 -0.015567 3 Cl -0.026407 -0.026412 4 Cl -0.026415 -0.026411 5 Cl -0.022619 -0.000179 6 Cl -0.000181 -0.022620 7 Br 6.856253 -0.000053 8 Br -0.000053 6.856193 Mulliken charges: 1 1 Al -0.302182 2 Al -0.302157 3 Cl 0.776641 4 Cl 0.776630 5 Cl -0.264701 6 Cl -0.264721 7 Br -0.209768 8 Br -0.209742 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al -0.302182 2 Al -0.302157 3 Cl 0.776641 4 Cl 0.776630 5 Cl -0.264701 6 Cl -0.264721 7 Br -0.209768 8 Br -0.209742 Electronic spatial extent (au): = 2100.0098 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0014 Y= 0.0029 Z= 0.0006 Tot= 0.0033 Quadrupole moment (field-independent basis, Debye-Ang): XX= -125.6162 YY= -119.3888 ZZ= -95.2894 XY= 3.6238 XZ= -0.0003 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.1847 YY= -5.9574 ZZ= 18.1421 XY= 3.6238 XZ= -0.0003 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0212 YYY= -0.0286 ZZZ= 0.0067 XYY= 0.0174 XXY= -0.0117 XXZ= 0.0011 XZZ= 0.0077 YZZ= -0.0043 YYZ= 0.0046 XYZ= -0.0020 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2480.7912 YYYY= -1468.5772 ZZZZ= -275.0261 XXXY= 141.0093 XXXZ= -0.0012 YYYX= 174.2076 YYYZ= 0.0004 ZZZX= 0.0001 ZZZY= 0.0002 XXYY= -647.8019 XXZZ= -438.0421 YYZZ= -282.2010 XXYZ= -0.0001 YYXZ= 0.0000 ZZXY= 42.2426 N-N= 9.979156125559D+02 E-N=-7.580205704858D+03 KE= 2.337832520835D+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 -0.723478418 0.723565844 -0.007357997 2 13 0.723425171 -0.723573700 0.007088503 3 17 -0.799182844 -0.799381443 0.000127265 4 17 0.799229239 0.799376293 0.000130291 5 17 -0.011936110 0.011945824 -0.021124016 6 17 0.011927336 -0.011916563 0.021131410 7 35 -0.006673619 0.006670908 0.012229300 8 35 0.006689245 -0.006687162 -0.012224756 ------------------------------------------------------------------- Cartesian Forces: Max 0.799381443 RMS 0.440236172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.752171232 RMS 0.258994381 Search for a local minimum. Step number 1 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.08882 0.08882 0.10119 0.15436 0.17088 Eigenvalues --- 0.17088 0.18384 0.18384 0.18385 0.18386 Eigenvalues --- 0.19050 0.19422 0.19938 0.25000 2.21018 Eigenvalues --- 2.34769 2.84057 2.84151 RFO step: Lambda=-6.65417427D-01 EMin= 8.88201646D-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)= 0.04064444 RMS(Int)= 0.00078112 Iteration 2 RMS(Cart)= 0.00111357 RMS(Int)= 0.00005135 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00005135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91620 0.75217 0.00000 0.14196 0.14196 3.05816 R2 2.91628 0.75204 0.00000 0.14197 0.14197 3.05825 R3 4.23299 -0.02699 0.00000 -0.02136 -0.02136 4.21163 R4 4.51645 -0.01544 0.00000 -0.01355 -0.01355 4.50290 R5 2.91631 0.75200 0.00000 0.14197 0.14197 3.05828 R6 2.91621 0.75216 0.00000 0.14196 0.14196 3.05816 R7 4.23299 -0.02700 0.00000 -0.02137 -0.02137 4.21162 R8 4.51645 -0.01543 0.00000 -0.01354 -0.01354 4.50290 A1 1.57077 0.05843 0.00000 0.04266 0.04267 1.61344 A2 1.99084 -0.01478 0.00000 -0.01051 -0.01052 1.98032 A3 1.99128 -0.01376 0.00000 -0.00968 -0.00971 1.98157 A4 1.99100 -0.01479 0.00000 -0.01052 -0.01053 1.98047 A5 1.99128 -0.01376 0.00000 -0.00968 -0.00972 1.98156 A6 1.91138 0.00385 0.00000 0.00178 0.00164 1.91301 A7 1.57076 0.05845 0.00000 0.04266 0.04267 1.61343 A8 1.99105 -0.01481 0.00000 -0.01052 -0.01054 1.98051 A9 1.99108 -0.01374 0.00000 -0.00966 -0.00970 1.98138 A10 1.99124 -0.01482 0.00000 -0.01053 -0.01054 1.98070 A11 1.99101 -0.01374 0.00000 -0.00966 -0.00970 1.98131 A12 1.91141 0.00385 0.00000 0.00178 0.00163 1.91304 A13 1.57082 -0.05843 0.00000 -0.04266 -0.04267 1.52815 A14 1.57083 -0.05845 0.00000 -0.04266 -0.04267 1.52816 D1 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D2 2.03378 0.00934 0.00000 0.00720 0.00712 2.04090 D3 -2.03454 -0.01075 0.00000 -0.00833 -0.00827 -2.04281 D4 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D5 -2.03364 -0.00936 0.00000 -0.00721 -0.00714 -2.04077 D6 2.03454 0.01075 0.00000 0.00834 0.00828 2.04282 D7 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D8 2.03443 0.00933 0.00000 0.00719 0.00711 2.04154 D9 -2.03383 -0.01077 0.00000 -0.00835 -0.00829 -2.04212 D10 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D11 -2.03426 -0.00934 0.00000 -0.00720 -0.00712 -2.04138 D12 2.03390 0.01077 0.00000 0.00835 0.00829 2.04219 Item Value Threshold Converged? Maximum Force 0.752171 0.000450 NO RMS Force 0.258994 0.000300 NO Maximum Displacement 0.103263 0.001800 NO RMS Displacement 0.040502 0.001200 NO Predicted change in Energy=-3.247716D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.136336 2.280837 0.000179 2 13 0 0.447188 0.697424 -0.000461 3 17 0 -1.170818 0.662897 -0.000002 4 17 0 0.481650 2.315368 0.000000 5 17 0 1.355082 -0.210804 1.821056 6 17 0 -2.043808 3.187991 -1.822088 7 35 0 1.418686 -0.273872 -1.947426 8 35 0 -2.108575 3.253066 1.946304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.239363 0.000000 3 Cl 1.618308 1.618374 0.000000 4 Cl 1.618354 1.618311 2.336944 0.000000 5 Cl 3.966236 2.228693 3.234157 3.234297 0.000000 6 Cl 2.228697 3.965642 3.233916 3.234102 6.031315 7 Br 4.104613 2.382834 3.372762 3.372635 3.769547 8 Br 2.382830 4.105255 3.372902 3.372927 4.900102 6 7 8 6 Cl 0.000000 7 Br 4.897864 0.000000 8 Br 3.769510 6.327874 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 1.001457 -0.500446 0.000016 2 13 0 -1.001512 0.500984 0.000024 3 17 0 0.000086 0.000397 -1.168458 4 17 0 0.000000 0.000383 1.168486 5 17 0 -1.334940 2.704594 -0.000212 6 17 0 1.333604 -2.704254 -0.000209 7 35 0 -3.101249 -0.625517 0.000080 8 35 0 3.101877 0.624773 0.000096 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7414801 0.2818469 0.2212980 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 974.6431898591 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 0.000000 0.000000 -0.004401 Ang= 0.50 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2351.54933654 A.U. after 12 cycles NFock= 12 Conv=0.32D-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 -0.534996464 0.535070626 -0.006578906 2 13 0.534950739 -0.535080166 0.006372887 3 17 -0.582804896 -0.582965186 0.000094741 4 17 0.582844539 0.582962790 0.000098649 5 17 -0.011258726 0.011267523 -0.019510124 6 17 0.011250885 -0.011240977 0.019517624 7 35 -0.006423647 0.006420987 0.011289969 8 35 0.006437570 -0.006435597 -0.011284840 ------------------------------------------------------------------- Cartesian Forces: Max 0.582965186 RMS 0.323125396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.550754054 RMS 0.189293848 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -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 9.0240D-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)= 0.05895641 RMS(Int)= 0.02800248 Iteration 2 RMS(Cart)= 0.02589390 RMS(Int)= 0.00030710 Iteration 3 RMS(Cart)= 0.00007754 RMS(Int)= 0.00030323 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00030323 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.05816 0.55075 0.28392 0.00000 0.28392 3.34207 R2 3.05825 0.55065 0.28393 0.00000 0.28393 3.34218 R3 4.21163 -0.02512 -0.04272 0.00000 -0.04272 4.16891 R4 4.50290 -0.01447 -0.02710 0.00000 -0.02710 4.47580 R5 3.05828 0.55061 0.28394 0.00000 0.28394 3.34222 R6 3.05816 0.55075 0.28392 0.00000 0.28392 3.34208 R7 4.21162 -0.02513 -0.04274 0.00000 -0.04274 4.16888 R8 4.50290 -0.01446 -0.02708 0.00000 -0.02708 4.47582 A1 1.61344 0.02738 0.08535 0.00000 0.08543 1.69887 A2 1.98032 -0.00770 -0.02105 0.00000 -0.02113 1.95919 A3 1.98157 -0.00683 -0.01942 0.00000 -0.01963 1.96194 A4 1.98047 -0.00771 -0.02106 0.00000 -0.02115 1.95932 A5 1.98156 -0.00683 -0.01943 0.00000 -0.01964 1.96192 A6 1.91301 0.00342 0.00327 0.00000 0.00239 1.91540 A7 1.61343 0.02740 0.08534 0.00000 0.08542 1.69885 A8 1.98051 -0.00772 -0.02108 0.00000 -0.02116 1.95935 A9 1.98138 -0.00682 -0.01940 0.00000 -0.01961 1.96178 A10 1.98070 -0.00773 -0.02109 0.00000 -0.02117 1.95952 A11 1.98131 -0.00682 -0.01939 0.00000 -0.01961 1.96170 A12 1.91304 0.00342 0.00327 0.00000 0.00238 1.91543 A13 1.52815 -0.02738 -0.08535 0.00000 -0.08542 1.44273 A14 1.52816 -0.02739 -0.08534 0.00000 -0.08542 1.44274 D1 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D2 2.04090 0.00320 0.01424 0.00000 0.01380 2.05469 D3 -2.04281 -0.00446 -0.01655 0.00000 -0.01618 -2.05899 D4 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D5 -2.04077 -0.00322 -0.01427 0.00000 -0.01382 -2.05459 D6 2.04282 0.00446 0.01655 0.00000 0.01619 2.05900 D7 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D8 2.04154 0.00319 0.01422 0.00000 0.01377 2.05531 D9 -2.04212 -0.00448 -0.01658 0.00000 -0.01622 -2.05834 D10 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D11 -2.04138 -0.00320 -0.01424 0.00000 -0.01379 -2.05518 D12 2.04219 0.00448 0.01657 0.00000 0.01621 2.05840 Item Value Threshold Converged? Maximum Force 0.550754 0.000450 NO RMS Force 0.189294 0.000300 NO Maximum Displacement 0.213231 0.001800 NO RMS Displacement 0.080342 0.001200 NO Predicted change in Energy=-3.979366D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.170507 2.314989 0.001083 2 13 0 0.481348 0.663263 -0.001387 3 17 0 -1.283654 0.550063 -0.000006 4 17 0 0.594471 2.428193 0.000000 5 17 0 1.377766 -0.233456 1.803914 6 17 0 -2.066503 3.210717 -1.804934 7 35 0 1.446181 -0.301376 -1.937459 8 35 0 -2.136032 3.280516 1.936351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.335985 0.000000 3 Cl 1.768549 1.768629 0.000000 4 Cl 1.768605 1.768552 2.656074 0.000000 5 Cl 4.029698 2.206078 3.309258 3.309385 0.000000 6 Cl 2.206092 4.029126 3.309033 3.309217 6.062104 7 Br 4.177363 2.368503 3.454081 3.453940 3.742615 8 Br 2.368489 4.177980 3.454186 3.454209 4.971148 6 7 8 6 Cl 0.000000 7 Br 4.969035 0.000000 8 Br 3.742582 6.377194 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 1.054183 -0.502578 0.000005 2 13 0 -1.054245 0.503085 0.000022 3 17 0 0.000091 0.000390 -1.328030 4 17 0 -0.000006 0.000376 1.328043 5 17 0 -1.419171 2.678771 -0.000191 6 17 0 1.417900 -2.678480 -0.000184 7 35 0 -3.120404 -0.654842 0.000073 8 35 0 3.121004 0.654140 0.000093 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7161101 0.2714361 0.2177510 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 934.2163571063 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 0.000000 0.000000 -0.007176 Ang= 0.82 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.01552929 A.U. after 13 cycles NFock= 13 Conv=0.56D-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 -0.294631047 0.294680030 -0.005270609 2 13 0.294598523 -0.294690261 0.005146702 3 17 -0.296373658 -0.296473807 0.000052341 4 17 0.296401417 0.296474284 0.000056399 5 17 -0.010207952 0.010215098 -0.016156191 6 17 0.010202482 -0.010194130 0.016164548 7 35 -0.006248240 0.006245550 0.009429463 8 35 0.006258475 -0.006256764 -0.009422653 ------------------------------------------------------------------- Cartesian Forces: Max 0.296474284 RMS 0.170793063 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.287347417 RMS 0.098865386 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.200 exceeds DXMaxT= 0.505 scaled by 0.841 Quartic linear search produced a step of 1.68151. Iteration 1 RMS(Cart)= 0.08263801 RMS(Int)= 0.09281651 Iteration 2 RMS(Cart)= 0.06191559 RMS(Int)= 0.02415833 Iteration 3 RMS(Cart)= 0.02230853 RMS(Int)= 0.00088403 Iteration 4 RMS(Cart)= 0.00000625 RMS(Int)= 0.00088403 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34207 0.28735 0.47741 0.00000 0.47741 3.81948 R2 3.34218 0.28728 0.47743 0.00000 0.47743 3.81961 R3 4.16891 -0.02152 -0.07183 0.00000 -0.07183 4.09708 R4 4.47580 -0.01280 -0.04557 0.00000 -0.04557 4.43023 R5 3.34222 0.28726 0.47745 0.00000 0.47745 3.81967 R6 3.34208 0.28735 0.47741 0.00000 0.47741 3.81948 R7 4.16888 -0.02152 -0.07186 0.00000 -0.07186 4.09702 R8 4.47582 -0.01280 -0.04554 0.00000 -0.04554 4.43028 A1 1.69887 -0.01313 0.14364 0.00000 0.14379 1.84266 A2 1.95919 0.00154 -0.03553 0.00000 -0.03580 1.92339 A3 1.96194 0.00220 -0.03302 0.00000 -0.03368 1.92826 A4 1.95932 0.00152 -0.03556 0.00000 -0.03584 1.92348 A5 1.96192 0.00220 -0.03303 0.00000 -0.03369 1.92822 A6 1.91540 0.00411 0.00401 0.00000 0.00141 1.91681 A7 1.69885 -0.01312 0.14364 0.00000 0.14378 1.84263 A8 1.95935 0.00152 -0.03558 0.00000 -0.03585 1.92350 A9 1.96178 0.00220 -0.03297 0.00000 -0.03364 1.92814 A10 1.95952 0.00151 -0.03560 0.00000 -0.03588 1.92365 A11 1.96170 0.00221 -0.03297 0.00000 -0.03363 1.92807 A12 1.91543 0.00411 0.00401 0.00000 0.00141 1.91683 A13 1.44273 0.01313 -0.14364 0.00000 -0.14379 1.29894 A14 1.44274 0.01312 -0.14364 0.00000 -0.14379 1.29895 D1 -0.00017 0.00000 0.00001 0.00000 0.00000 -0.00017 D2 2.05469 -0.00467 0.02320 0.00000 0.02193 2.07662 D3 -2.05899 0.00371 -0.02721 0.00000 -0.02616 -2.08516 D4 0.00017 0.00000 -0.00001 0.00000 0.00000 0.00017 D5 -2.05459 0.00466 -0.02324 0.00000 -0.02196 -2.07656 D6 2.05900 -0.00371 0.02722 0.00000 0.02617 2.08518 D7 0.00017 0.00000 -0.00001 0.00000 0.00000 0.00017 D8 2.05531 -0.00468 0.02315 0.00000 0.02188 2.07719 D9 -2.05834 0.00370 -0.02727 0.00000 -0.02622 -2.08456 D10 -0.00017 0.00000 0.00001 0.00000 0.00000 -0.00017 D11 -2.05518 0.00467 -0.02319 0.00000 -0.02191 -2.07709 D12 2.05840 -0.00370 0.02726 0.00000 0.02621 2.08461 Item Value Threshold Converged? Maximum Force 0.287347 0.000450 NO RMS Force 0.098865 0.000300 NO Maximum Displacement 0.376403 0.001800 NO RMS Displacement 0.134511 0.001200 NO Predicted change in Energy=-9.761316D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.208973 2.353423 0.002559 2 13 0 0.519795 0.624812 -0.002897 3 17 0 -1.482838 0.350883 -0.000015 4 17 0 0.793629 2.627358 -0.000001 5 17 0 1.398472 -0.254109 1.773581 6 17 0 -2.087230 3.231493 -1.774581 7 35 0 1.475397 -0.330608 -1.918682 8 35 0 -2.165184 3.309656 1.917599 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.444742 0.000000 3 Cl 2.021181 2.021283 0.000000 4 Cl 2.021252 2.021184 3.219416 0.000000 5 Cl 4.090783 2.168052 3.437093 3.437191 0.000000 6 Cl 2.168080 4.090260 3.436901 3.437072 6.073631 7 Br 4.254530 2.344405 3.591221 3.591059 3.693857 8 Br 2.344376 4.255092 3.591263 3.591280 5.041905 6 7 8 6 Cl 0.000000 7 Br 5.040004 0.000000 8 Br 3.693830 6.420467 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 1.114166 -0.502517 -0.000012 2 13 0 -1.114232 0.502973 0.000018 3 17 0 0.000104 0.000374 -1.609714 4 17 0 -0.000012 0.000365 1.609702 5 17 0 -1.511662 2.634287 -0.000157 6 17 0 1.510504 -2.634062 -0.000142 7 35 0 -3.136535 -0.682995 0.000060 8 35 0 3.137077 0.682358 0.000089 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6711604 0.2576279 0.2148523 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 880.7220340010 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 0.000000 0.000001 -0.007866 Ang= 0.90 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.31749389 A.U. after 13 cycles NFock= 13 Conv=0.48D-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 -0.117046158 0.117064043 -0.002777333 2 13 0.117029245 -0.117070827 0.002716468 3 17 -0.067806726 -0.067847035 0.000018609 4 17 0.067820578 0.067848057 0.000021190 5 17 -0.008867295 0.008871844 -0.009853729 6 17 0.008866466 -0.008860498 0.009864583 7 35 -0.006457783 0.006454907 0.006132995 8 35 0.006461673 -0.006460490 -0.006122783 ------------------------------------------------------------------- Cartesian Forces: Max 0.117070827 RMS 0.055518428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081718077 RMS 0.033254551 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.019 exceeds DXMaxT= 0.505 scaled by 0.500 Quartic linear search produced a step of 0.99981. Iteration 1 RMS(Cart)= 0.09439506 RMS(Int)= 0.09281268 Iteration 2 RMS(Cart)= 0.05905668 RMS(Int)= 0.02416457 Iteration 3 RMS(Cart)= 0.02141757 RMS(Int)= 0.00107016 Iteration 4 RMS(Cart)= 0.00000550 RMS(Int)= 0.00107015 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00107015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.81948 0.08172 0.47731 0.00000 0.47731 4.29679 R2 3.81961 0.08169 0.47734 0.00000 0.47734 4.29696 R3 4.09708 -0.01527 -0.07182 0.00000 -0.07182 4.02526 R4 4.43023 -0.01027 -0.04556 0.00000 -0.04556 4.38467 R5 3.81967 0.08168 0.47736 0.00000 0.47736 4.29703 R6 3.81948 0.08172 0.47731 0.00000 0.47731 4.29680 R7 4.09702 -0.01526 -0.07185 0.00000 -0.07185 4.02518 R8 4.43028 -0.01027 -0.04553 0.00000 -0.04553 4.38475 A1 1.84266 -0.04599 0.14376 0.00000 0.14382 1.98647 A2 1.92339 0.00887 -0.03580 0.00000 -0.03620 1.88719 A3 1.92826 0.00942 -0.03367 0.00000 -0.03457 1.89368 A4 1.92348 0.00886 -0.03583 0.00000 -0.03624 1.88725 A5 1.92822 0.00942 -0.03369 0.00000 -0.03459 1.89363 A6 1.91681 0.00789 0.00141 0.00000 -0.00174 1.91507 A7 1.84263 -0.04598 0.14376 0.00000 0.14381 1.98645 A8 1.92350 0.00887 -0.03584 0.00000 -0.03624 1.88726 A9 1.92814 0.00942 -0.03363 0.00000 -0.03454 1.89360 A10 1.92365 0.00886 -0.03587 0.00000 -0.03627 1.88738 A11 1.92807 0.00943 -0.03363 0.00000 -0.03453 1.89354 A12 1.91683 0.00789 0.00141 0.00000 -0.00175 1.91509 A13 1.29894 0.04598 -0.14376 0.00000 -0.14381 1.15513 A14 1.29895 0.04598 -0.14376 0.00000 -0.14381 1.15514 D1 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00016 D2 2.07662 -0.01130 0.02192 0.00000 0.02043 2.09705 D3 -2.08516 0.01072 -0.02616 0.00000 -0.02492 -2.11008 D4 0.00017 0.00000 0.00000 0.00000 0.00000 0.00016 D5 -2.07656 0.01130 -0.02196 0.00000 -0.02046 -2.09702 D6 2.08518 -0.01072 0.02617 0.00000 0.02493 2.11010 D7 0.00017 0.00000 0.00000 0.00000 0.00000 0.00016 D8 2.07719 -0.01131 0.02188 0.00000 0.02038 2.09757 D9 -2.08456 0.01071 -0.02622 0.00000 -0.02498 -2.10954 D10 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00016 D11 -2.07709 0.01131 -0.02191 0.00000 -0.02041 -2.09750 D12 2.08461 -0.01071 0.02621 0.00000 0.02497 2.10958 Item Value Threshold Converged? Maximum Force 0.081718 0.000450 NO RMS Force 0.033255 0.000300 NO Maximum Displacement 0.394591 0.001800 NO RMS Displacement 0.136832 0.001200 NO Predicted change in Energy=-7.985697D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.222494 2.366914 0.003818 2 13 0 0.533299 0.611304 -0.004188 3 17 0 -1.691647 0.142080 -0.000026 4 17 0 1.002412 2.836149 -0.000003 5 17 0 1.395999 -0.251586 1.741724 6 17 0 -2.084779 3.229091 -1.742704 7 35 0 1.482058 -0.337287 -1.897300 8 35 0 -2.171779 3.316242 1.896243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.482950 0.000000 3 Cl 2.273765 2.273889 0.000000 4 Cl 2.273851 2.273767 3.809982 0.000000 5 Cl 4.090644 2.130033 3.566823 3.566880 0.000000 6 Cl 2.130076 4.090181 3.566667 3.566813 6.030934 7 Br 4.271013 2.320311 3.728518 3.728336 3.641051 8 Br 2.320267 4.271507 3.728495 3.728501 5.048001 6 7 8 6 Cl 0.000000 7 Br 5.046313 0.000000 8 Br 3.641030 6.410130 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 1.136713 -0.498866 -0.000029 2 13 0 -1.136776 0.499276 0.000014 3 17 0 0.000122 0.000353 -1.905009 4 17 0 -0.000014 0.000354 1.904972 5 17 0 -1.545426 2.589741 -0.000128 6 17 0 1.544388 -2.589566 -0.000099 7 35 0 -3.130094 -0.688380 0.000047 8 35 0 3.130569 0.687800 0.000086 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6237043 0.2480015 0.2159291 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 840.9450166995 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= 1.77D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000001 0.000001 -0.003369 Ang= 0.39 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.35770689 A.U. after 12 cycles NFock= 12 Conv=0.71D-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 -0.060825439 0.060825787 0.000512525 2 13 0.060816992 -0.060827050 -0.000552242 3 17 0.014625949 0.014612665 0.000005778 4 17 -0.014619525 -0.014612732 0.000006780 5 17 -0.007306021 0.007307960 -0.002298018 6 17 0.007309854 -0.007306106 0.002311863 7 35 -0.006668445 0.006665476 0.002280692 8 35 0.006666634 -0.006666002 -0.002267377 ------------------------------------------------------------------- Cartesian Forces: Max 0.060827050 RMS 0.025872900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061205422 RMS 0.023564511 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08882 0.08888 0.10119 0.13150 0.14436 Eigenvalues --- 0.16582 0.17088 0.17279 0.18527 0.18827 Eigenvalues --- 0.21414 0.21414 0.21454 0.21455 0.27572 Eigenvalues --- 2.17939 2.72708 2.84104 RFO step: Lambda=-6.11650491D-02 EMin= 8.88201645D-02 Quartic linear search produced a step of -0.23342. Iteration 1 RMS(Cart)= 0.12873230 RMS(Int)= 0.01019435 Iteration 2 RMS(Cart)= 0.01277218 RMS(Int)= 0.00177543 Iteration 3 RMS(Cart)= 0.00009681 RMS(Int)= 0.00177423 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00177423 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29679 0.00943 -0.11141 0.05123 -0.06018 4.23661 R2 4.29696 0.00943 -0.11142 0.05123 -0.06019 4.23677 R3 4.02526 -0.00781 0.01676 -0.04192 -0.02516 4.00010 R4 4.38467 -0.00730 0.01063 -0.05178 -0.04115 4.34352 R5 4.29703 0.00942 -0.11142 0.05123 -0.06019 4.23684 R6 4.29680 0.00943 -0.11141 0.05123 -0.06018 4.23662 R7 4.02518 -0.00780 0.01677 -0.04189 -0.02512 4.00006 R8 4.38475 -0.00731 0.01063 -0.05183 -0.04120 4.34355 A1 1.98647 -0.06121 -0.03357 -0.18716 -0.22204 1.76443 A2 1.88719 0.01225 0.00845 0.03163 0.03697 1.92416 A3 1.89368 0.01281 0.00807 0.03377 0.03893 1.93261 A4 1.88725 0.01224 0.00846 0.03159 0.03695 1.92419 A5 1.89363 0.01281 0.00807 0.03377 0.03893 1.93256 A6 1.91507 0.01284 0.00041 0.06310 0.05982 1.97489 A7 1.98645 -0.06120 -0.03357 -0.18716 -0.22204 1.76441 A8 1.88726 0.01225 0.00846 0.03161 0.03696 1.92422 A9 1.89360 0.01280 0.00806 0.03376 0.03891 1.93251 A10 1.88738 0.01224 0.00847 0.03159 0.03694 1.92432 A11 1.89354 0.01281 0.00806 0.03379 0.03894 1.93247 A12 1.91509 0.01284 0.00041 0.06310 0.05981 1.97490 A13 1.15513 0.06120 0.03357 0.18716 0.22204 1.37717 A14 1.15514 0.06120 0.03357 0.18716 0.22204 1.37718 D1 -0.00016 0.00000 0.00000 -0.00001 -0.00001 -0.00018 D2 2.09705 -0.01482 -0.00477 -0.05678 -0.06165 2.03540 D3 -2.11008 0.01456 0.00582 0.05524 0.06128 -2.04879 D4 0.00016 0.00000 0.00000 0.00001 0.00001 0.00018 D5 -2.09702 0.01482 0.00478 0.05677 0.06164 -2.03538 D6 2.11010 -0.01456 -0.00582 -0.05523 -0.06128 2.04883 D7 0.00016 0.00000 0.00000 0.00001 0.00001 0.00018 D8 2.09757 -0.01483 -0.00476 -0.05681 -0.06166 2.03592 D9 -2.10954 0.01455 0.00583 0.05520 0.06125 -2.04829 D10 -0.00016 0.00000 0.00000 -0.00001 -0.00001 -0.00018 D11 -2.09750 0.01483 0.00476 0.05681 0.06167 -2.03584 D12 2.10958 -0.01456 -0.00583 -0.05520 -0.06126 2.04832 Item Value Threshold Converged? Maximum Force 0.061205 0.000450 NO RMS Force 0.023565 0.000300 NO Maximum Displacement 0.244778 0.001800 NO RMS Displacement 0.139743 0.001200 NO Predicted change in Energy=-3.746880D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.352025 2.496433 0.005156 2 13 0 0.662825 0.481785 -0.005589 3 17 0 -1.568702 0.265015 -0.000037 4 17 0 0.879467 2.713208 -0.000010 5 17 0 1.482990 -0.338548 1.764994 6 17 0 -2.171784 3.316117 -1.765943 7 35 0 1.562683 -0.417930 -1.919724 8 35 0 -2.252385 3.396828 1.918716 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.849305 0.000000 3 Cl 2.241919 2.242038 0.000000 4 Cl 2.242002 2.241921 3.462250 0.000000 5 Cl 4.378522 2.116738 3.576653 3.576687 0.000000 6 Cl 2.116761 4.378046 3.576500 3.576611 6.259509 7 Br 4.549088 2.298509 3.735931 3.735788 3.686434 8 Br 2.298494 4.549602 3.735946 3.735953 5.284855 6 7 8 6 Cl 0.000000 7 Br 5.283275 0.000000 8 Br 3.686424 6.621235 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 1.321540 -0.531858 -0.000032 2 13 0 -1.321630 0.532189 0.000019 3 17 0 0.000092 0.000338 -1.731143 4 17 0 -0.000010 0.000339 1.731108 5 17 0 -1.728676 2.609421 -0.000105 6 17 0 1.727701 -2.609287 -0.000080 7 35 0 -3.221767 -0.761110 0.000042 8 35 0 3.222235 0.760593 0.000070 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6384353 0.2348309 0.2001889 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 836.0086081829 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= 0.999920 0.000000 -0.000001 -0.012644 Ang= 1.45 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40164041 A.U. after 11 cycles NFock= 11 Conv=0.50D-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 -0.030584080 0.030588787 -0.000469754 2 13 0.030575474 -0.030589872 0.000445539 3 17 0.002180314 0.002164735 0.000004691 4 17 -0.002173417 -0.002164502 0.000005603 5 17 -0.004636274 0.004637675 -0.001607984 6 17 0.004637447 -0.004634959 0.001615868 7 35 -0.003781786 0.003780004 0.000735956 8 35 0.003782322 -0.003781867 -0.000729918 ------------------------------------------------------------------- Cartesian Forces: Max 0.030589872 RMS 0.012764517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023788873 RMS 0.009871771 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.39D-02 DEPred=-3.75D-02 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 5.15D-01 DXNew= 8.4853D-01 1.5451D+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 0.12616 0.14474 Eigenvalues --- 0.16396 0.17088 0.17782 0.18361 0.19495 Eigenvalues --- 0.19774 0.19775 0.19819 0.19819 0.25449 Eigenvalues --- 2.37781 2.65923 2.84104 RFO step: Lambda=-2.71162078D-03 EMin= 8.88201651D-02 Quartic linear search produced a step of 1.03293. Iteration 1 RMS(Cart)= 0.11343169 RMS(Int)= 0.01238413 Iteration 2 RMS(Cart)= 0.01566313 RMS(Int)= 0.00468259 Iteration 3 RMS(Cart)= 0.00012674 RMS(Int)= 0.00468139 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00468139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23661 0.00878 -0.06216 0.03178 -0.03038 4.20623 R2 4.23677 0.00877 -0.06217 0.03178 -0.03039 4.20638 R3 4.00010 -0.00494 -0.02599 -0.02282 -0.04881 3.95129 R4 4.34352 -0.00357 -0.04250 -0.02638 -0.06888 4.27464 R5 4.23684 0.00877 -0.06217 0.03178 -0.03039 4.20644 R6 4.23662 0.00878 -0.06216 0.03178 -0.03038 4.20624 R7 4.00006 -0.00494 -0.02595 -0.02281 -0.04876 3.95130 R8 4.34355 -0.00357 -0.04256 -0.02638 -0.06894 4.27461 A1 1.76443 -0.02379 -0.22936 0.00559 -0.22734 1.53709 A2 1.92416 0.00289 0.03819 -0.01577 0.01400 1.93815 A3 1.93261 0.00328 0.04021 -0.01406 0.01831 1.95092 A4 1.92419 0.00289 0.03816 -0.01579 0.01396 1.93815 A5 1.93256 0.00328 0.04021 -0.01406 0.01831 1.95087 A6 1.97489 0.00818 0.06179 0.04820 0.10136 2.07625 A7 1.76441 -0.02379 -0.22935 0.00559 -0.22733 1.53707 A8 1.92422 0.00289 0.03818 -0.01581 0.01394 1.93815 A9 1.93251 0.00328 0.04019 -0.01402 0.01834 1.95085 A10 1.92432 0.00288 0.03816 -0.01583 0.01391 1.93823 A11 1.93247 0.00328 0.04022 -0.01401 0.01838 1.95085 A12 1.97490 0.00818 0.06178 0.04820 0.10136 2.07626 A13 1.37717 0.02379 0.22935 -0.00559 0.22734 1.60450 A14 1.37718 0.02379 0.22935 -0.00559 0.22734 1.60452 D1 -0.00018 0.00000 -0.00001 -0.00002 -0.00003 -0.00020 D2 2.03540 -0.00770 -0.06368 -0.02153 -0.08358 1.95183 D3 -2.04879 0.00742 0.06330 0.01902 0.08123 -1.96757 D4 0.00018 0.00000 0.00001 0.00002 0.00003 0.00020 D5 -2.03538 0.00769 0.06367 0.02152 0.08355 -1.95183 D6 2.04883 -0.00742 -0.06329 -0.01902 -0.08121 1.96761 D7 0.00018 0.00000 0.00001 0.00002 0.00003 0.00020 D8 2.03592 -0.00770 -0.06369 -0.02156 -0.08361 1.95231 D9 -2.04829 0.00742 0.06327 0.01898 0.08116 -1.96713 D10 -0.00018 0.00000 -0.00001 -0.00002 -0.00003 -0.00020 D11 -2.03584 0.00770 0.06370 0.02155 0.08360 -1.95224 D12 2.04832 -0.00742 -0.06328 -0.01900 -0.08118 1.96713 Item Value Threshold Converged? Maximum Force 0.023789 0.000450 NO RMS Force 0.009872 0.000300 NO Maximum Displacement 0.245799 0.001800 NO RMS Displacement 0.125716 0.001200 NO Predicted change in Energy=-5.768418D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.476201 2.620585 0.006859 2 13 0 0.786989 0.357631 -0.007396 3 17 0 -1.438638 0.395070 -0.000062 4 17 0 0.749395 2.583146 -0.000029 5 17 0 1.531485 -0.386993 1.799059 6 17 0 -2.220334 3.364717 -1.799945 7 35 0 1.606083 -0.461370 -1.950357 8 35 0 -2.295710 3.440122 1.949433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.200499 0.000000 3 Cl 2.225843 2.225954 0.000000 4 Cl 2.225921 2.225845 3.094376 0.000000 5 Cl 4.615590 2.090937 3.559506 3.559509 0.000000 6 Cl 2.090934 4.615170 3.559414 3.559472 6.411263 7 Br 4.778034 2.262028 3.715839 3.715746 3.750895 8 Br 2.262041 4.778490 3.715838 3.715841 5.414502 6 7 8 6 Cl 0.000000 7 Br 5.413228 0.000000 8 Br 3.750894 6.756774 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 1.492155 -0.577933 -0.000040 2 13 0 -1.492257 0.578128 0.000028 3 17 0 0.000073 0.000297 -1.547205 4 17 0 0.000008 0.000306 1.547171 5 17 0 -1.812416 2.644409 -0.000067 6 17 0 1.811625 -2.644317 -0.000038 7 35 0 -3.280371 -0.807304 0.000027 8 35 0 3.280754 0.806895 0.000046 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6509259 0.2279794 0.1901106 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 836.9766234506 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 0.000001 -0.000001 -0.005692 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=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41182685 A.U. after 10 cycles NFock= 10 Conv=0.95D-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 -0.009643226 0.009650208 -0.001767704 2 13 0.009636292 -0.009650656 0.001765474 3 17 -0.017615486 -0.017631928 0.000002682 4 17 0.017621870 0.017632006 0.000003790 5 17 0.000192262 -0.000191684 0.002261602 6 17 -0.000192871 0.000193730 -0.002262845 7 35 0.001076262 -0.001076784 -0.004133140 8 35 -0.001075103 0.001075108 0.004130141 ------------------------------------------------------------------- Cartesian Forces: Max 0.017632006 RMS 0.008341951 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014216946 RMS 0.005606595 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.02D-02 DEPred=-5.77D-03 R= 1.77D+00 TightC=F SS= 1.41D+00 RLast= 5.49D-01 DXNew= 1.4270D+00 1.6477D+00 Trust test= 1.77D+00 RLast= 5.49D-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 0.11541 0.15472 Eigenvalues --- 0.16186 0.17088 0.17863 0.17863 0.17909 Eigenvalues --- 0.17909 0.17974 0.20134 0.20416 0.24551 Eigenvalues --- 2.53180 2.56152 2.84104 RFO step: Lambda=-4.48023841D-03 EMin= 8.88201651D-02 Quartic linear search produced a step of -0.22702. Iteration 1 RMS(Cart)= 0.03155545 RMS(Int)= 0.00079526 Iteration 2 RMS(Cart)= 0.00086464 RMS(Int)= 0.00065018 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00065018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.20623 0.01422 0.00690 0.07763 0.08452 4.29076 R2 4.20638 0.01421 0.00690 0.07763 0.08453 4.29091 R3 3.95129 0.00209 0.01108 -0.00641 0.00467 3.95596 R4 4.27464 0.00433 0.01564 0.01795 0.03359 4.30823 R5 4.20644 0.01420 0.00690 0.07763 0.08453 4.29097 R6 4.20624 0.01422 0.00690 0.07763 0.08453 4.29076 R7 3.95130 0.00209 0.01107 -0.00641 0.00466 3.95595 R8 4.27461 0.00433 0.01565 0.01797 0.03362 4.30823 A1 1.53709 0.00668 0.05161 -0.00796 0.04424 1.58133 A2 1.93815 -0.00186 -0.00318 -0.00793 -0.00992 1.92823 A3 1.95092 -0.00188 -0.00416 -0.00687 -0.00995 1.94097 A4 1.93815 -0.00186 -0.00317 -0.00795 -0.00993 1.92821 A5 1.95087 -0.00188 -0.00416 -0.00687 -0.00995 1.94092 A6 2.07625 0.00181 -0.02301 0.02680 0.00453 2.08078 A7 1.53707 0.00668 0.05161 -0.00796 0.04424 1.58132 A8 1.93815 -0.00186 -0.00316 -0.00796 -0.00993 1.92822 A9 1.95085 -0.00188 -0.00416 -0.00685 -0.00994 1.94091 A10 1.93823 -0.00186 -0.00316 -0.00797 -0.00994 1.92829 A11 1.95085 -0.00187 -0.00417 -0.00684 -0.00994 1.94091 A12 2.07626 0.00181 -0.02301 0.02680 0.00453 2.08079 A13 1.60450 -0.00668 -0.05161 0.00796 -0.04424 1.56026 A14 1.60452 -0.00668 -0.05161 0.00796 -0.04424 1.56028 D1 -0.00020 0.00000 0.00001 0.00000 0.00000 -0.00020 D2 1.95183 0.00045 0.01897 -0.01270 0.00578 1.95760 D3 -1.96757 -0.00052 -0.01844 0.01168 -0.00636 -1.97393 D4 0.00020 0.00000 -0.00001 0.00000 0.00000 0.00020 D5 -1.95183 -0.00046 -0.01897 0.01268 -0.00579 -1.95762 D6 1.96761 0.00052 0.01844 -0.01168 0.00636 1.97397 D7 0.00020 0.00000 -0.00001 0.00000 0.00000 0.00020 D8 1.95231 0.00045 0.01898 -0.01272 0.00576 1.95807 D9 -1.96713 -0.00052 -0.01842 0.01165 -0.00638 -1.97351 D10 -0.00020 0.00000 0.00001 0.00000 0.00000 -0.00020 D11 -1.95224 -0.00045 -0.01898 0.01271 -0.00577 -1.95800 D12 1.96713 0.00052 0.01843 -0.01166 0.00637 1.97351 Item Value Threshold Converged? Maximum Force 0.014217 0.000450 NO RMS Force 0.005607 0.000300 NO Maximum Displacement 0.089281 0.001800 NO RMS Displacement 0.031869 0.001200 NO Predicted change in Energy=-3.336093D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.473980 2.618358 0.005487 2 13 0 0.784765 0.359855 -0.006025 3 17 0 -1.485881 0.347825 -0.000066 4 17 0 0.796634 2.630390 -0.000028 5 17 0 1.525861 -0.381354 1.806077 6 17 0 -2.214710 3.359109 -1.806955 7 35 0 1.608656 -0.463956 -1.965645 8 35 0 -2.298276 3.442681 1.964719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.194197 0.000000 3 Cl 2.270572 2.270686 0.000000 4 Cl 2.270652 2.270574 3.227999 0.000000 5 Cl 4.608627 2.093401 3.586703 3.586696 0.000000 6 Cl 2.093404 4.608223 3.586625 3.586672 6.406008 7 Br 4.784210 2.279819 3.754817 3.754732 3.773535 8 Br 2.279817 4.784641 3.754797 3.754799 5.410401 6 7 8 6 Cl 0.000000 7 Br 5.409172 0.000000 8 Br 3.773526 6.780391 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 1.484852 -0.587948 -0.000044 2 13 0 -1.484948 0.588141 0.000030 3 17 0 0.000077 0.000292 -1.614018 4 17 0 0.000015 0.000306 1.613982 5 17 0 -1.784790 2.659957 -0.000056 6 17 0 1.784026 -2.659863 -0.000024 7 35 0 -3.294731 -0.798314 0.000021 8 35 0 3.295093 0.797907 0.000040 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6354523 0.2257865 0.1893347 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 828.2479764523 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 0.002799 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=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41567284 A.U. after 10 cycles NFock= 10 Conv=0.95D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 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 -0.005832638 0.005838052 0.001179825 2 13 0.005826919 -0.005838124 -0.001183797 3 17 -0.004142191 -0.004154298 0.000000801 4 17 0.004147757 0.004154312 0.000001360 5 17 -0.000392023 0.000392467 0.001093867 6 17 0.000391924 -0.000391349 -0.001093397 7 35 -0.000894815 0.000894161 0.000159876 8 35 0.000895067 -0.000895222 -0.000158534 ------------------------------------------------------------------- Cartesian Forces: Max 0.005838124 RMS 0.002986572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004351699 RMS 0.001674653 Search for a local minimum. Step number 8 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -3.85D-03 DEPred=-3.34D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.00D-01 DXNew= 2.4000D+00 5.9878D-01 Trust test= 1.15D+00 RLast= 2.00D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08678 0.08882 0.09765 0.10119 0.13942 Eigenvalues --- 0.15911 0.17088 0.17244 0.18208 0.18208 Eigenvalues --- 0.18257 0.18257 0.19878 0.20272 0.24510 Eigenvalues --- 2.51923 2.59194 2.84104 RFO step: Lambda=-6.60260159D-04 EMin= 8.67794162D-02 Quartic linear search produced a step of 0.30842. Iteration 1 RMS(Cart)= 0.01397283 RMS(Int)= 0.00010378 Iteration 2 RMS(Cart)= 0.00010333 RMS(Int)= 0.00002184 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002184 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29076 0.00435 0.02607 0.02252 0.04859 4.33934 R2 4.29091 0.00435 0.02607 0.02252 0.04859 4.33950 R3 3.95596 0.00067 0.00144 -0.00075 0.00068 3.95665 R4 4.30823 -0.00078 0.01036 -0.02376 -0.01340 4.29483 R5 4.29097 0.00434 0.02607 0.02251 0.04858 4.33956 R6 4.29076 0.00435 0.02607 0.02252 0.04859 4.33935 R7 3.95595 0.00067 0.00144 -0.00075 0.00068 3.95664 R8 4.30823 -0.00078 0.01037 -0.02378 -0.01341 4.29482 A1 1.58133 -0.00039 0.01364 -0.01900 -0.00538 1.57595 A2 1.92823 -0.00054 -0.00306 -0.00324 -0.00633 1.92190 A3 1.94097 -0.00061 -0.00307 -0.00360 -0.00671 1.93426 A4 1.92821 -0.00054 -0.00306 -0.00325 -0.00635 1.92187 A5 1.94092 -0.00061 -0.00307 -0.00359 -0.00671 1.93421 A6 2.08078 0.00201 0.00140 0.02180 0.02316 2.10394 A7 1.58132 -0.00039 0.01364 -0.01900 -0.00538 1.57594 A8 1.92822 -0.00054 -0.00306 -0.00325 -0.00635 1.92187 A9 1.94091 -0.00061 -0.00307 -0.00359 -0.00670 1.93421 A10 1.92829 -0.00054 -0.00307 -0.00326 -0.00636 1.92193 A11 1.94091 -0.00061 -0.00306 -0.00357 -0.00668 1.93423 A12 2.08079 0.00201 0.00140 0.02180 0.02316 2.10395 A13 1.56026 0.00039 -0.01364 0.01900 0.00538 1.56564 A14 1.56028 0.00039 -0.01364 0.01900 0.00538 1.56565 D1 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00019 D2 1.95760 -0.00083 0.00178 -0.01178 -0.00999 1.94761 D3 -1.97393 0.00094 -0.00196 0.01265 0.01067 -1.96325 D4 0.00020 0.00000 0.00000 0.00000 0.00000 0.00019 D5 -1.95762 0.00083 -0.00178 0.01177 0.00998 -1.94764 D6 1.97397 -0.00094 0.00196 -0.01265 -0.01067 1.96330 D7 0.00020 0.00000 0.00000 0.00000 0.00000 0.00019 D8 1.95807 -0.00083 0.00178 -0.01180 -0.01002 1.94805 D9 -1.97351 0.00094 -0.00197 0.01262 0.01064 -1.96288 D10 -0.00020 0.00000 0.00000 0.00000 0.00000 -0.00019 D11 -1.95800 0.00083 -0.00178 0.01179 0.01001 -1.94800 D12 1.97351 -0.00094 0.00197 -0.01263 -0.01065 1.96286 Item Value Threshold Converged? Maximum Force 0.004352 0.000450 NO RMS Force 0.001675 0.000300 NO Maximum Displacement 0.030028 0.001800 NO RMS Displacement 0.013935 0.001200 NO Predicted change in Energy=-5.010693D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.489870 2.634242 0.005383 2 13 0 0.800652 0.343971 -0.005944 3 17 0 -1.495728 0.337974 -0.000079 4 17 0 0.806479 2.640240 -0.000036 5 17 0 1.527270 -0.382742 1.818271 6 17 0 -2.216135 3.360558 -1.819134 7 35 0 1.605621 -0.460944 -1.973025 8 35 0 -2.295219 3.439608 1.972127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.239130 0.000000 3 Cl 2.296282 2.296395 0.000000 4 Cl 2.296363 2.296284 3.255854 0.000000 5 Cl 4.635934 2.093763 3.600603 3.600584 0.000000 6 Cl 2.093766 4.635565 3.600550 3.600579 6.423090 7 Br 4.803784 2.272723 3.761535 3.761470 3.792912 8 Br 2.272726 4.804181 3.761505 3.761508 5.407907 6 7 8 6 Cl 0.000000 7 Br 5.406789 0.000000 8 Br 3.792909 6.781967 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 1.504971 -0.598178 -0.000045 2 13 0 -1.505064 0.598338 0.000035 3 17 0 0.000073 0.000273 -1.627943 4 17 0 0.000021 0.000292 1.627911 5 17 0 -1.778928 2.674114 -0.000039 6 17 0 1.778231 -2.674036 -0.000003 7 35 0 -3.294450 -0.802864 0.000011 8 35 0 3.294777 0.802492 0.000028 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6273772 0.2253180 0.1887284 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 823.8761282964 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 0.000000 0.000000 0.000165 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=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41626038 A.U. after 10 cycles NFock= 10 Conv=0.31D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 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 -0.000657551 0.000662287 -0.000389312 2 13 0.000652723 -0.000662145 0.000389584 3 17 -0.000025672 -0.000035115 -0.000000535 4 17 0.000030456 0.000035182 -0.000000262 5 17 -0.000272011 0.000272285 0.000380394 6 17 0.000271982 -0.000271838 -0.000379829 7 35 -0.000080753 0.000080404 -0.000764552 8 35 0.000080828 -0.000081061 0.000764511 ------------------------------------------------------------------- Cartesian Forces: Max 0.000764552 RMS 0.000399111 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000989852 RMS 0.000393901 Search for a local minimum. Step number 9 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 9 DE= -5.88D-04 DEPred=-5.01D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 2.4000D+00 3.3117D-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 --- 0.07220 0.08882 0.09600 0.10119 0.13384 Eigenvalues --- 0.16013 0.17088 0.17203 0.18138 0.18138 Eigenvalues --- 0.18184 0.18184 0.19975 0.20334 0.25013 Eigenvalues --- 2.53090 2.59458 2.84104 RFO step: Lambda=-3.98457063D-05 EMin= 7.21956519D-02 Quartic linear search produced a step of 0.13206. Iteration 1 RMS(Cart)= 0.00527580 RMS(Int)= 0.00001874 Iteration 2 RMS(Cart)= 0.00001427 RMS(Int)= 0.00000970 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000970 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33934 0.00017 0.00642 -0.00029 0.00613 4.34547 R2 4.33950 0.00017 0.00642 -0.00029 0.00613 4.34562 R3 3.95665 0.00014 0.00009 0.00030 0.00039 3.95704 R4 4.29483 0.00060 -0.00177 0.00857 0.00680 4.30163 R5 4.33956 0.00016 0.00642 -0.00029 0.00612 4.34568 R6 4.33935 0.00017 0.00642 -0.00029 0.00613 4.34548 R7 3.95664 0.00014 0.00009 0.00030 0.00039 3.95703 R8 4.29482 0.00061 -0.00177 0.00858 0.00681 4.30163 A1 1.57595 -0.00025 -0.00071 -0.00368 -0.00440 1.57156 A2 1.92190 -0.00028 -0.00084 -0.00132 -0.00217 1.91973 A3 1.93426 -0.00028 -0.00089 -0.00124 -0.00214 1.93212 A4 1.92187 -0.00028 -0.00084 -0.00133 -0.00218 1.91969 A5 1.93421 -0.00028 -0.00089 -0.00124 -0.00214 1.93207 A6 2.10394 0.00099 0.00306 0.00604 0.00910 2.11304 A7 1.57594 -0.00025 -0.00071 -0.00368 -0.00440 1.57154 A8 1.92187 -0.00028 -0.00084 -0.00133 -0.00218 1.91969 A9 1.93421 -0.00028 -0.00088 -0.00124 -0.00214 1.93207 A10 1.92193 -0.00028 -0.00084 -0.00133 -0.00218 1.91974 A11 1.93423 -0.00028 -0.00088 -0.00124 -0.00213 1.93210 A12 2.10395 0.00099 0.00306 0.00604 0.00910 2.11304 A13 1.56564 0.00025 0.00071 0.00368 0.00440 1.57004 A14 1.56565 0.00025 0.00071 0.00368 0.00440 1.57005 D1 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D2 1.94761 -0.00044 -0.00132 -0.00308 -0.00438 1.94323 D3 -1.96325 0.00045 0.00141 0.00307 0.00447 -1.95879 D4 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D5 -1.94764 0.00044 0.00132 0.00308 0.00438 -1.94326 D6 1.96330 -0.00045 -0.00141 -0.00307 -0.00447 1.95883 D7 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D8 1.94805 -0.00044 -0.00132 -0.00309 -0.00440 1.94365 D9 -1.96288 0.00045 0.00140 0.00306 0.00445 -1.95842 D10 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D11 -1.94800 0.00044 0.00132 0.00309 0.00439 -1.94360 D12 1.96286 -0.00045 -0.00141 -0.00306 -0.00446 1.95840 Item Value Threshold Converged? Maximum Force 0.000990 0.000450 NO RMS Force 0.000394 0.000300 NO Maximum Displacement 0.013893 0.001800 NO RMS Displacement 0.005274 0.001200 NO Predicted change in Energy=-2.708870D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.494020 2.638392 0.004830 2 13 0 0.804801 0.339823 -0.005397 3 17 0 -1.494828 0.338872 -0.000088 4 17 0 0.805579 2.639343 -0.000042 5 17 0 1.525169 -0.380632 1.824011 6 17 0 -2.214043 3.358475 -1.824863 7 35 0 1.605183 -0.460518 -1.980367 8 35 0 -2.294773 3.439153 1.979479 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.250862 0.000000 3 Cl 2.299525 2.299636 0.000000 4 Cl 2.299604 2.299527 3.253312 0.000000 5 Cl 4.641058 2.093972 3.600751 3.600726 0.000000 6 Cl 2.093975 4.640704 3.600705 3.600728 6.424711 7 Br 4.811373 2.276326 3.764386 3.764331 3.806058 8 Br 2.276326 4.811750 3.764350 3.764357 5.404339 6 7 8 6 Cl 0.000000 7 Br 5.403275 0.000000 8 Br 3.806053 6.789512 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 1.508531 -0.605089 -0.000043 2 13 0 -1.508621 0.605239 0.000037 3 17 0 0.000072 0.000262 -1.626670 4 17 0 0.000024 0.000285 1.626642 5 17 0 -1.766548 2.683266 -0.000031 6 17 0 1.765883 -2.683189 0.000006 7 35 0 -3.298863 -0.800711 0.000006 8 35 0 3.299172 0.800352 0.000022 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6250128 0.2251368 0.1883464 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 823.1930706116 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 0.000000 0.000000 0.001076 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41628840 A.U. after 8 cycles NFock= 8 Conv=0.41D-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 -0.000085843 0.000090467 0.000268578 2 13 0.000081353 -0.000090451 -0.000268099 3 17 0.000142790 0.000133825 -0.000000792 4 17 -0.000138193 -0.000133802 -0.000000608 5 17 -0.000163998 0.000164228 0.000055790 6 17 0.000163901 -0.000163861 -0.000055497 7 35 -0.000303795 0.000303578 0.000263139 8 35 0.000303785 -0.000303984 -0.000262509 ------------------------------------------------------------------- Cartesian Forces: Max 0.000303984 RMS 0.000190474 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000473092 RMS 0.000233538 Search for a local minimum. Step number 10 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -2.80D-05 DEPred=-2.71D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.61D-02 DXNew= 2.4000D+00 7.8224D-02 Trust test= 1.03D+00 RLast= 2.61D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05810 0.08882 0.10119 0.11881 0.13180 Eigenvalues --- 0.16109 0.17088 0.17166 0.18093 0.18093 Eigenvalues --- 0.18138 0.18138 0.20026 0.20367 0.25015 Eigenvalues --- 2.53497 2.59324 2.84104 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-4.16938529D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01223 -0.01223 Iteration 1 RMS(Cart)= 0.00272218 RMS(Int)= 0.00000247 Iteration 2 RMS(Cart)= 0.00000255 RMS(Int)= 0.00000037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34547 -0.00026 0.00007 0.00015 0.00023 4.34570 R2 4.34562 -0.00026 0.00007 0.00015 0.00022 4.34585 R3 3.95704 -0.00006 0.00000 -0.00026 -0.00025 3.95679 R4 4.30163 -0.00044 0.00008 -0.00353 -0.00345 4.29818 R5 4.34568 -0.00026 0.00007 0.00015 0.00022 4.34590 R6 4.34548 -0.00026 0.00007 0.00015 0.00023 4.34570 R7 3.95703 -0.00006 0.00000 -0.00026 -0.00025 3.95678 R8 4.30163 -0.00044 0.00008 -0.00353 -0.00345 4.29818 A1 1.57156 0.00024 -0.00005 0.00015 0.00010 1.57165 A2 1.91973 -0.00018 -0.00003 -0.00105 -0.00107 1.91865 A3 1.93212 -0.00022 -0.00003 -0.00131 -0.00133 1.93078 A4 1.91969 -0.00018 -0.00003 -0.00105 -0.00107 1.91862 A5 1.93207 -0.00022 -0.00003 -0.00130 -0.00133 1.93074 A6 2.11304 0.00047 0.00011 0.00350 0.00361 2.11665 A7 1.57154 0.00024 -0.00005 0.00015 0.00010 1.57164 A8 1.91969 -0.00018 -0.00003 -0.00105 -0.00107 1.91862 A9 1.93207 -0.00022 -0.00003 -0.00131 -0.00133 1.93074 A10 1.91974 -0.00018 -0.00003 -0.00105 -0.00108 1.91867 A11 1.93210 -0.00022 -0.00003 -0.00130 -0.00133 1.93077 A12 2.11304 0.00047 0.00011 0.00350 0.00361 2.11666 A13 1.57004 -0.00024 0.00005 -0.00015 -0.00010 1.56994 A14 1.57005 -0.00024 0.00005 -0.00015 -0.00010 1.56995 D1 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D2 1.94323 -0.00012 -0.00005 -0.00121 -0.00126 1.94197 D3 -1.95879 0.00018 0.00005 0.00155 0.00161 -1.95718 D4 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D5 -1.94326 0.00012 0.00005 0.00121 0.00126 -1.94200 D6 1.95883 -0.00018 -0.00005 -0.00156 -0.00161 1.95722 D7 0.00019 0.00000 0.00000 0.00000 0.00000 0.00019 D8 1.94365 -0.00012 -0.00005 -0.00122 -0.00128 1.94238 D9 -1.95842 0.00017 0.00005 0.00154 0.00160 -1.95683 D10 -0.00019 0.00000 0.00000 0.00000 0.00000 -0.00019 D11 -1.94360 0.00012 0.00005 0.00122 0.00127 -1.94233 D12 1.95840 -0.00017 -0.00005 -0.00155 -0.00160 1.95680 Item Value Threshold Converged? Maximum Force 0.000473 0.000450 NO RMS Force 0.000234 0.000300 YES Maximum Displacement 0.006296 0.001800 NO RMS Displacement 0.002722 0.001200 NO Predicted change in Energy=-5.023074D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.494023 2.638396 0.004694 2 13 0 0.804805 0.339819 -0.005264 3 17 0 -1.494943 0.338757 -0.000095 4 17 0 0.805695 2.639459 -0.000048 5 17 0 1.522939 -0.378397 1.825750 6 17 0 -2.211820 3.356256 -1.826595 7 35 0 1.601863 -0.457204 -1.980815 8 35 0 -2.291447 3.435821 1.979937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.250872 0.000000 3 Cl 2.299645 2.299754 0.000000 4 Cl 2.299723 2.299647 3.253639 0.000000 5 Cl 4.638895 2.093839 3.599393 3.599366 0.000000 6 Cl 2.093841 4.638552 3.599349 3.599370 6.421502 7 Br 4.807234 2.274500 3.761251 3.761203 3.808199 8 Br 2.274501 4.807601 3.761217 3.761226 5.396441 6 7 8 6 Cl 0.000000 7 Br 5.395409 0.000000 8 Br 3.808195 6.782408 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 1.507940 -0.606582 -0.000041 2 13 0 -1.508027 0.606726 0.000038 3 17 0 0.000070 0.000253 -1.626831 4 17 0 0.000023 0.000277 1.626808 5 17 0 -1.760542 2.685283 -0.000027 6 17 0 1.759898 -2.685209 0.000010 7 35 0 -3.295405 -0.799911 0.000003 8 35 0 3.295705 0.799565 0.000018 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6244783 0.2256536 0.1886645 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 823.4105949586 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 0.000296 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41629528 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 0.000191580 -0.000187029 -0.000062064 2 13 -0.000195993 0.000187035 0.000063087 3 17 0.000130316 0.000121571 -0.000000802 4 17 -0.000125884 -0.000121539 -0.000000659 5 17 -0.000085703 0.000085898 0.000048173 6 17 0.000085601 -0.000085584 -0.000047938 7 35 -0.000072629 0.000072507 -0.000085552 8 35 0.000072711 -0.000072859 0.000085755 ------------------------------------------------------------------- Cartesian Forces: Max 0.000195993 RMS 0.000108989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263012 RMS 0.000146127 Search for a local minimum. Step number 11 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -6.88D-06 DEPred=-5.02D-06 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 8.87D-03 DXNew= 2.4000D+00 2.6614D-02 Trust test= 1.37D+00 RLast= 8.87D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05742 0.08882 0.10119 0.11363 0.13627 Eigenvalues --- 0.15626 0.16638 0.17088 0.17627 0.18090 Eigenvalues --- 0.18090 0.18134 0.18134 0.20036 0.20373 Eigenvalues --- 2.53532 2.59331 2.84103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-2.13503752D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.56612 -0.53551 -0.03061 Iteration 1 RMS(Cart)= 0.00353339 RMS(Int)= 0.00000235 Iteration 2 RMS(Cart)= 0.00000235 RMS(Int)= 0.00000034 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34570 -0.00023 0.00032 -0.00183 -0.00151 4.34419 R2 4.34585 -0.00024 0.00031 -0.00183 -0.00151 4.34433 R3 3.95679 -0.00002 -0.00013 0.00014 0.00001 3.95680 R4 4.29818 0.00002 -0.00174 0.00149 -0.00025 4.29793 R5 4.34590 -0.00024 0.00031 -0.00183 -0.00152 4.34439 R6 4.34570 -0.00023 0.00032 -0.00183 -0.00151 4.34419 R7 3.95678 -0.00002 -0.00013 0.00014 0.00001 3.95679 R8 4.29818 0.00002 -0.00175 0.00149 -0.00025 4.29793 A1 1.57165 0.00022 -0.00008 0.00125 0.00117 1.57282 A2 1.91865 -0.00012 -0.00067 -0.00057 -0.00124 1.91741 A3 1.93078 -0.00014 -0.00082 -0.00073 -0.00156 1.92923 A4 1.91862 -0.00012 -0.00067 -0.00057 -0.00124 1.91737 A5 1.93074 -0.00014 -0.00082 -0.00073 -0.00155 1.92919 A6 2.11665 0.00026 0.00232 0.00128 0.00360 2.12025 A7 1.57164 0.00022 -0.00008 0.00125 0.00117 1.57281 A8 1.91862 -0.00012 -0.00067 -0.00057 -0.00124 1.91737 A9 1.93074 -0.00014 -0.00082 -0.00073 -0.00155 1.92919 A10 1.91867 -0.00012 -0.00068 -0.00057 -0.00125 1.91742 A11 1.93077 -0.00014 -0.00082 -0.00073 -0.00155 1.92922 A12 2.11666 0.00026 0.00232 0.00128 0.00360 2.12026 A13 1.56994 -0.00022 0.00008 -0.00125 -0.00117 1.56877 A14 1.56995 -0.00022 0.00008 -0.00125 -0.00117 1.56878 D1 -0.00019 0.00000 0.00000 0.00001 0.00001 -0.00018 D2 1.94197 -0.00006 -0.00085 -0.00020 -0.00105 1.94092 D3 -1.95718 0.00008 0.00105 0.00040 0.00145 -1.95573 D4 0.00019 0.00000 0.00000 -0.00001 -0.00001 0.00018 D5 -1.94200 0.00006 0.00085 0.00020 0.00105 -1.94095 D6 1.95722 -0.00008 -0.00105 -0.00040 -0.00145 1.95576 D7 0.00019 0.00000 0.00000 -0.00001 -0.00001 0.00018 D8 1.94238 -0.00006 -0.00086 -0.00021 -0.00107 1.94131 D9 -1.95683 0.00008 0.00104 0.00039 0.00143 -1.95540 D10 -0.00019 0.00000 0.00000 0.00001 0.00001 -0.00018 D11 -1.94233 0.00006 0.00086 0.00021 0.00106 -1.94127 D12 1.95680 -0.00008 -0.00104 -0.00039 -0.00143 1.95537 Item Value Threshold Converged? Maximum Force 0.000263 0.000450 YES RMS Force 0.000146 0.000300 YES Maximum Displacement 0.006993 0.001800 NO RMS Displacement 0.003534 0.001200 NO Predicted change in Energy=-3.268633D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.492949 2.637325 0.004365 2 13 0 0.803731 0.340891 -0.004938 3 17 0 -1.495214 0.338485 -0.000108 4 17 0 0.805968 2.639733 -0.000059 5 17 0 1.519575 -0.375026 1.827878 6 17 0 -2.208468 3.352910 -1.828711 7 35 0 1.598181 -0.453531 -1.982434 8 35 0 -2.287755 3.432120 1.981569 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.247836 0.000000 3 Cl 2.298846 2.298951 0.000000 4 Cl 2.298923 2.298848 3.254409 0.000000 5 Cl 4.634088 2.093845 3.597163 3.597133 0.000000 6 Cl 2.093847 4.633762 3.597121 3.597140 6.416110 7 Br 4.801650 2.274367 3.758456 3.758416 3.811931 8 Br 2.274369 4.801999 3.758423 3.758437 5.386441 6 7 8 6 Cl 0.000000 7 Br 5.385461 0.000000 8 Br 3.811928 6.775847 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 1.505376 -0.608888 -0.000038 2 13 0 -1.505459 0.609023 0.000038 3 17 0 0.000067 0.000239 -1.627214 4 17 0 0.000023 0.000265 1.627195 5 17 0 -1.750745 2.688451 -0.000022 6 17 0 1.750133 -2.688380 0.000016 7 35 0 -3.292558 -0.797755 -0.000001 8 35 0 3.292842 0.797426 0.000013 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6237916 0.2262296 0.1890163 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 823.7633668832 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 0.000000 0.000000 0.000633 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41629932 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 0.000136334 -0.000131865 -0.000082353 2 13 -0.000140560 0.000131836 0.000083492 3 17 0.000045980 0.000037494 -0.000000757 4 17 -0.000041789 -0.000037476 -0.000000669 5 17 -0.000013611 0.000013753 -0.000005596 6 17 0.000013488 -0.000013492 0.000005772 7 35 0.000012104 -0.000012121 -0.000064610 8 35 -0.000011946 0.000011871 0.000064721 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140560 RMS 0.000065600 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093780 RMS 0.000049744 Search for a local minimum. Step number 12 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 DE= -4.04D-06 DEPred=-3.27D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 8.33D-03 DXNew= 2.4000D+00 2.4979D-02 Trust test= 1.24D+00 RLast= 8.33D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05963 0.08812 0.08882 0.10119 0.13815 Eigenvalues --- 0.14202 0.16223 0.17088 0.17483 0.18096 Eigenvalues --- 0.18096 0.18138 0.18138 0.20038 0.20375 Eigenvalues --- 2.53488 2.59368 2.84103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-2.65999391D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.53284 -0.82999 0.24570 0.05146 Iteration 1 RMS(Cart)= 0.00109145 RMS(Int)= 0.00000085 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34419 -0.00009 -0.00119 0.00006 -0.00113 4.34306 R2 4.34433 -0.00009 -0.00119 0.00006 -0.00113 4.34320 R3 3.95680 -0.00001 0.00006 -0.00010 -0.00004 3.95676 R4 4.29793 0.00007 0.00054 0.00002 0.00056 4.29850 R5 4.34439 -0.00009 -0.00119 0.00005 -0.00114 4.34325 R6 4.34419 -0.00009 -0.00119 0.00006 -0.00113 4.34306 R7 3.95679 -0.00001 0.00006 -0.00010 -0.00004 3.95675 R8 4.29793 0.00007 0.00054 0.00002 0.00056 4.29849 A1 1.57282 0.00009 0.00082 0.00005 0.00087 1.57369 A2 1.91741 -0.00002 -0.00023 0.00001 -0.00022 1.91719 A3 1.92923 -0.00003 -0.00032 -0.00004 -0.00036 1.92887 A4 1.91737 -0.00002 -0.00023 0.00001 -0.00022 1.91716 A5 1.92919 -0.00003 -0.00032 -0.00003 -0.00035 1.92883 A6 2.12025 0.00003 0.00038 0.00001 0.00038 2.12064 A7 1.57281 0.00009 0.00082 0.00005 0.00087 1.57368 A8 1.91737 -0.00002 -0.00023 0.00001 -0.00022 1.91716 A9 1.92919 -0.00003 -0.00032 -0.00004 -0.00036 1.92883 A10 1.91742 -0.00002 -0.00023 0.00001 -0.00022 1.91720 A11 1.92922 -0.00003 -0.00032 -0.00004 -0.00036 1.92886 A12 2.12026 0.00003 0.00038 0.00001 0.00038 2.12064 A13 1.56877 -0.00009 -0.00082 -0.00005 -0.00087 1.56790 A14 1.56878 -0.00009 -0.00082 -0.00005 -0.00087 1.56791 D1 -0.00018 0.00000 0.00000 0.00000 0.00001 -0.00017 D2 1.94092 0.00001 0.00004 0.00004 0.00008 1.94100 D3 -1.95573 0.00000 0.00006 0.00003 0.00009 -1.95564 D4 0.00018 0.00000 0.00000 0.00000 -0.00001 0.00017 D5 -1.94095 -0.00001 -0.00004 -0.00004 -0.00008 -1.94103 D6 1.95576 0.00000 -0.00006 -0.00003 -0.00010 1.95567 D7 0.00018 0.00000 0.00000 0.00000 -0.00001 0.00017 D8 1.94131 0.00001 0.00004 0.00003 0.00007 1.94138 D9 -1.95540 0.00000 0.00006 0.00002 0.00008 -1.95532 D10 -0.00018 0.00000 0.00000 0.00000 0.00001 -0.00017 D11 -1.94127 -0.00001 -0.00004 -0.00003 -0.00007 -1.94134 D12 1.95537 0.00000 -0.00006 -0.00002 -0.00008 1.95529 Item Value Threshold Converged? Maximum Force 0.000094 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.001971 0.001800 NO RMS Displacement 0.001091 0.001200 YES Predicted change in Energy=-4.230793D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.492151 2.636528 0.004219 2 13 0 0.802932 0.341689 -0.004794 3 17 0 -1.495411 0.338287 -0.000116 4 17 0 0.806166 2.639932 -0.000067 5 17 0 1.518535 -0.373983 1.828189 6 17 0 -2.207438 3.351882 -1.829013 7 35 0 1.597201 -0.452554 -1.982776 8 35 0 -2.286765 3.431128 1.981921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245577 0.000000 3 Cl 2.298248 2.298351 0.000000 4 Cl 2.298323 2.298250 3.254970 0.000000 5 Cl 4.631875 2.093825 3.596373 3.596342 0.000000 6 Cl 2.093826 4.631562 3.596332 3.596349 6.414053 7 Br 4.799445 2.274665 3.757741 3.757705 3.812587 8 Br 2.274666 4.799781 3.757710 3.757725 5.383569 6 7 8 6 Cl 0.000000 7 Br 5.382626 0.000000 8 Br 3.812583 6.773995 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 1.503974 -0.609348 -0.000037 2 13 0 -1.504054 0.609478 0.000038 3 17 0 0.000065 0.000229 -1.627494 4 17 0 0.000022 0.000256 1.627477 5 17 0 -1.747921 2.689053 -0.000020 6 17 0 1.747332 -2.688984 0.000018 7 35 0 -3.291803 -0.796954 -0.000002 8 35 0 3.292077 0.796637 0.000011 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6236979 0.2263962 0.1891330 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 823.9218136311 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= 5.62D-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 0.000194 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41629979 A.U. after 7 cycles NFock= 7 Conv=0.17D-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 0.000001115 0.000003324 -0.000010692 2 13 -0.000005150 -0.000003337 0.000011710 3 17 0.000004255 -0.000004045 -0.000000697 4 17 -0.000000249 0.000004042 -0.000000632 5 17 0.000001123 -0.000001020 -0.000001204 6 17 -0.000001268 0.000001252 0.000001366 7 35 -0.000000591 0.000000601 0.000000160 8 35 0.000000766 -0.000000818 -0.000000010 ------------------------------------------------------------------- Cartesian Forces: Max 0.000011710 RMS 0.000003894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004833 RMS 0.000002860 Search for a local minimum. Step number 13 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 DE= -4.67D-07 DEPred=-4.23D-07 R= 1.10D+00 Trust test= 1.10D+00 RLast= 3.13D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05873 0.08570 0.08882 0.10122 0.13530 Eigenvalues --- 0.14049 0.16386 0.17088 0.17474 0.18102 Eigenvalues --- 0.18102 0.18144 0.18144 0.20034 0.20373 Eigenvalues --- 2.53432 2.59394 2.84099 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: 1.11476 -0.17632 0.09557 -0.02862 -0.00538 Iteration 1 RMS(Cart)= 0.00002578 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34306 0.00000 0.00000 0.00000 0.00000 4.34306 R2 4.34320 0.00000 0.00000 0.00000 0.00000 4.34320 R3 3.95676 0.00000 -0.00001 0.00001 -0.00001 3.95675 R4 4.29850 0.00000 0.00000 0.00000 0.00000 4.29850 R5 4.34325 0.00000 0.00000 0.00000 0.00000 4.34325 R6 4.34306 0.00000 0.00000 0.00000 0.00000 4.34307 R7 3.95675 0.00000 -0.00001 0.00001 -0.00001 3.95675 R8 4.29849 0.00000 0.00000 0.00000 0.00000 4.29850 A1 1.57369 0.00000 0.00001 0.00000 0.00001 1.57370 A2 1.91719 0.00000 0.00000 0.00002 0.00002 1.91722 A3 1.92887 0.00000 0.00000 -0.00002 -0.00002 1.92885 A4 1.91716 0.00000 0.00000 0.00002 0.00002 1.91718 A5 1.92883 0.00000 0.00000 -0.00002 -0.00002 1.92881 A6 2.12064 0.00000 -0.00001 0.00000 -0.00001 2.12063 A7 1.57368 0.00000 0.00001 0.00000 0.00001 1.57369 A8 1.91716 0.00000 0.00000 0.00002 0.00003 1.91718 A9 1.92883 0.00000 0.00000 -0.00002 -0.00002 1.92881 A10 1.91720 0.00000 0.00000 0.00002 0.00002 1.91723 A11 1.92886 0.00000 0.00000 -0.00002 -0.00002 1.92884 A12 2.12064 0.00000 -0.00001 0.00000 -0.00001 2.12064 A13 1.56790 0.00000 -0.00001 0.00000 -0.00001 1.56790 A14 1.56791 0.00000 -0.00001 0.00000 -0.00001 1.56791 D1 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D2 1.94100 0.00000 0.00001 0.00003 0.00004 1.94103 D3 -1.95564 0.00000 0.00000 0.00003 0.00003 -1.95561 D4 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D5 -1.94103 0.00000 -0.00001 -0.00003 -0.00004 -1.94107 D6 1.95567 0.00000 0.00000 -0.00003 -0.00003 1.95564 D7 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D8 1.94138 0.00000 0.00001 0.00002 0.00003 1.94140 D9 -1.95532 0.00000 0.00000 0.00002 0.00002 -1.95530 D10 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D11 -1.94134 0.00000 -0.00001 -0.00002 -0.00003 -1.94137 D12 1.95529 0.00000 0.00000 -0.00002 -0.00002 1.95527 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000059 0.001800 YES RMS Displacement 0.000026 0.001200 YES Predicted change in Energy=-7.221458D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2982 -DE/DX = 0.0 ! ! R2 R(1,4) 2.2983 -DE/DX = 0.0 ! ! R3 R(1,6) 2.0938 -DE/DX = 0.0 ! ! R4 R(1,8) 2.2747 -DE/DX = 0.0 ! ! R5 R(2,3) 2.2984 -DE/DX = 0.0 ! ! R6 R(2,4) 2.2983 -DE/DX = 0.0 ! ! R7 R(2,5) 2.0938 -DE/DX = 0.0 ! ! R8 R(2,7) 2.2747 -DE/DX = 0.0 ! ! A1 A(3,1,4) 90.166 -DE/DX = 0.0 ! ! A2 A(3,1,6) 109.8471 -DE/DX = 0.0 ! ! A3 A(3,1,8) 110.516 -DE/DX = 0.0 ! ! A4 A(4,1,6) 109.845 -DE/DX = 0.0 ! ! A5 A(4,1,8) 110.514 -DE/DX = 0.0 ! ! A6 A(6,1,8) 121.5036 -DE/DX = 0.0 ! ! A7 A(3,2,4) 90.1652 -DE/DX = 0.0 ! ! A8 A(3,2,5) 109.8452 -DE/DX = 0.0 ! ! A9 A(3,2,7) 110.5138 -DE/DX = 0.0 ! ! A10 A(4,2,5) 109.8476 -DE/DX = 0.0 ! ! A11 A(4,2,7) 110.5158 -DE/DX = 0.0 ! ! A12 A(5,2,7) 121.5039 -DE/DX = 0.0 ! ! A13 A(1,3,2) 89.8341 -DE/DX = 0.0 ! ! A14 A(1,4,2) 89.8347 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) -0.0097 -DE/DX = 0.0 ! ! D2 D(6,1,3,2) 111.211 -DE/DX = 0.0 ! ! D3 D(8,1,3,2) -112.0497 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) 0.0097 -DE/DX = 0.0 ! ! D5 D(6,1,4,2) -111.2129 -DE/DX = 0.0 ! ! D6 D(8,1,4,2) 112.0516 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) 0.0097 -DE/DX = 0.0 ! ! D8 D(5,2,3,1) 111.2326 -DE/DX = 0.0 ! ! D9 D(7,2,3,1) -112.0315 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) -0.0097 -DE/DX = 0.0 ! ! D11 D(5,2,4,1) -111.2304 -DE/DX = 0.0 ! ! D12 D(7,2,4,1) 112.0297 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.492151 2.636528 0.004219 2 13 0 0.802932 0.341689 -0.004794 3 17 0 -1.495411 0.338287 -0.000116 4 17 0 0.806166 2.639932 -0.000067 5 17 0 1.518535 -0.373983 1.828189 6 17 0 -2.207438 3.351882 -1.829013 7 35 0 1.597201 -0.452554 -1.982776 8 35 0 -2.286765 3.431128 1.981921 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245577 0.000000 3 Cl 2.298248 2.298351 0.000000 4 Cl 2.298323 2.298250 3.254970 0.000000 5 Cl 4.631875 2.093825 3.596373 3.596342 0.000000 6 Cl 2.093826 4.631562 3.596332 3.596349 6.414053 7 Br 4.799445 2.274665 3.757741 3.757705 3.812587 8 Br 2.274666 4.799781 3.757710 3.757725 5.383569 6 7 8 6 Cl 0.000000 7 Br 5.382626 0.000000 8 Br 3.812583 6.773995 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 1.503974 -0.609348 -0.000037 2 13 0 -1.504054 0.609478 0.000038 3 17 0 0.000065 0.000229 -1.627494 4 17 0 0.000022 0.000256 1.627477 5 17 0 -1.747921 2.689053 -0.000020 6 17 0 1.747332 -2.688984 0.000018 7 35 0 -3.291803 -0.796954 -0.000002 8 35 0 3.292077 0.796637 0.000011 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6236979 0.2263962 0.1891330 ********************************************************************** 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 -- -101.59183-101.59181-101.53723-101.53722 -56.16349 Alpha occ. eigenvalues -- -56.16348 -9.52755 -9.52750 -9.47099 -9.47097 Alpha occ. eigenvalues -- -7.28553 -7.28551 -7.28465 -7.28464 -7.28122 Alpha occ. eigenvalues -- -7.28118 -7.23061 -7.23061 -7.22595 -7.22594 Alpha occ. eigenvalues -- -7.22573 -7.22573 -4.25133 -4.25131 -2.80532 Alpha occ. eigenvalues -- -2.80531 -2.80453 -2.80450 -2.80282 -2.80281 Alpha occ. eigenvalues -- -0.91063 -0.88775 -0.83728 -0.83554 -0.78031 Alpha occ. eigenvalues -- -0.77930 -0.51120 -0.50844 -0.46390 -0.43349 Alpha occ. eigenvalues -- -0.42997 -0.41236 -0.40892 -0.40140 -0.38860 Alpha occ. eigenvalues -- -0.37179 -0.35664 -0.35272 -0.34932 -0.34824 Alpha occ. eigenvalues -- -0.32584 -0.32053 -0.32037 -0.31846 Alpha virt. eigenvalues -- -0.06388 -0.04773 -0.03207 0.01406 0.01970 Alpha virt. eigenvalues -- 0.02804 0.03035 0.05054 0.08431 0.11545 Alpha virt. eigenvalues -- 0.13243 0.14620 0.15181 0.16956 0.18328 Alpha virt. eigenvalues -- 0.19618 0.27904 0.32943 0.33017 0.33247 Alpha virt. eigenvalues -- 0.33677 0.35197 0.37259 0.37427 0.37832 Alpha virt. eigenvalues -- 0.41236 0.43378 0.44138 0.47424 0.47873 Alpha virt. eigenvalues -- 0.49370 0.52523 0.53264 0.53313 0.53583 Alpha virt. eigenvalues -- 0.54344 0.55207 0.55374 0.58852 0.61790 Alpha virt. eigenvalues -- 0.61940 0.63473 0.63952 0.64568 0.64674 Alpha virt. eigenvalues -- 0.67044 0.68874 0.74315 0.79834 0.80542 Alpha virt. eigenvalues -- 0.81850 0.84457 0.84682 0.84804 0.85498 Alpha virt. eigenvalues -- 0.85653 0.86734 0.89809 0.95093 0.95464 Alpha virt. eigenvalues -- 0.96891 0.97989 1.05151 1.06555 1.09193 Alpha virt. eigenvalues -- 1.14454 1.25521 1.25843 19.29789 19.40997 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.291029 -0.044097 0.199138 0.199106 -0.004634 0.419851 2 Al -0.044097 11.291026 0.199103 0.199140 0.419854 -0.004634 3 Cl 0.199138 0.199103 16.883991 -0.049999 -0.018510 -0.018512 4 Cl 0.199106 0.199140 -0.049999 16.883976 -0.018511 -0.018511 5 Cl -0.004634 0.419854 -0.018510 -0.018511 16.823070 -0.000003 6 Cl 0.419851 -0.004634 -0.018512 -0.018511 -0.000003 16.823079 7 Br -0.001678 0.448315 -0.018001 -0.018003 -0.017316 0.000001 8 Br 0.448321 -0.001680 -0.018002 -0.018002 0.000001 -0.017316 7 8 1 Al -0.001678 0.448321 2 Al 0.448315 -0.001680 3 Cl -0.018001 -0.018002 4 Cl -0.018003 -0.018002 5 Cl -0.017316 0.000001 6 Cl 0.000001 -0.017316 7 Br 6.756496 -0.000003 8 Br -0.000003 6.756495 Mulliken charges: 1 1 Al 0.492964 2 Al 0.492974 3 Cl -0.159208 4 Cl -0.159197 5 Cl -0.183952 6 Cl -0.183957 7 Br -0.149812 8 Br -0.149813 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492964 2 Al 0.492974 3 Cl -0.159208 4 Cl -0.159197 5 Cl -0.183952 6 Cl -0.183957 7 Br -0.149812 8 Br -0.149813 Electronic spatial extent (au): = 2637.0526 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0004 Z= 0.0001 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.9617 YY= -114.5733 ZZ= -102.9083 XY= 0.3420 XZ= -0.0004 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4806 YY= -3.0922 ZZ= 8.5728 XY= 0.3420 XZ= -0.0004 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0071 YYY= -0.0118 ZZZ= 0.0006 XYY= 0.0049 XXY= -0.0050 XXZ= 0.0001 XZZ= 0.0030 YZZ= -0.0030 YYZ= 0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3051.8093 YYYY= -1434.2805 ZZZZ= -521.4864 XXXY= 194.1588 XXXZ= 0.0006 YYYX= 216.2092 YYYZ= -0.0002 ZZZX= 0.0015 ZZZY= 0.0005 XXYY= -743.5401 XXZZ= -568.9679 YYZZ= -325.8104 XXYZ= 0.0015 YYXZ= 0.0006 ZZXY= 54.2113 N-N= 8.239218136311D+02 E-N=-7.231270954372D+03 KE= 2.329923703053D+03 1\1\GINC-CX1-27-4-2\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\04-Mar-2015\ 0\\# opt b3lyp/gen geom=connectivity pseudo=read gfinput integral=grid =ultrafine\\LL_isomer_2_OPT\\0,1\Al,-1.4921505652,2.6365279799,0.00421 9418\Al,0.802931879,0.3416892192,-0.0047940736\Cl,-1.495411383,0.33828 65236,-0.0001164643\Cl,0.8061663837,2.6399321289,-0.0000670513\Cl,1.51 85347349,-0.3739833233,1.8281888648\Cl,-2.2074381045,3.3518819997,-1.8 290129014\Br,1.597201164,-0.4525543787,-1.9827761446\Br,-2.2867652789, 3.4311277908,1.9819212723\\Version=ES64L-G09RevD.01\State=1-A\HF=-2352 .4162998\RMSD=1.708e-09\RMSF=3.894e-06\Dipole=0.0000602,-0.0000312,0.0 001521\Quadrupole=1.1874212,1.1874233,-2.3748445,5.1862427,0.3112515,- 0.311029\PG=C01 [X(Al2Br2Cl4)]\\@ GOD GAVE US TWO ENDS... ONE TO SIT ON... AND THE OTHER TO THINK WITH... YOUR SUCCESS DEPENDS UPON WHICH END YOU USE THE MOST... IT'S A CASE OF HEADS YOU WIN TAILS YOU LOSE. SOURCE UNKNOWN(IT'S JUST AS WELL.) Job cpu time: 0 days 0 hours 14 minutes 53.2 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Wed Mar 4 17:31:04 2015.