Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/106826/Gau-30587.inp" -scrdir="/home/scan-user-1/run/106826/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 30588. 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.8991746.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_4_OPT --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -0.79731 2.48852 -0.00027 Al 0.74598 0.94533 0. Cl -1.712 3.40319 1.82848 Cl -1.71079 3.40165 -1.83039 Cl 1.65995 0.03155 -1.82955 Cl 1.65988 0.03108 1.82935 Br -0.79727 0.94533 0. Br 0.74592 2.48852 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.24 estimate D2E/DX2 ! ! R2 R(1,4) 2.24 estimate D2E/DX2 ! ! R3 R(1,7) 1.5432 estimate D2E/DX2 ! ! R4 R(1,8) 1.5432 estimate D2E/DX2 ! ! R5 R(2,5) 2.24 estimate D2E/DX2 ! ! R6 R(2,6) 2.24 estimate D2E/DX2 ! ! R7 R(2,7) 1.5432 estimate D2E/DX2 ! ! R8 R(2,8) 1.5432 estimate D2E/DX2 ! ! A1 A(3,1,4) 109.5139 estimate D2E/DX2 ! ! A2 A(3,1,7) 114.0921 estimate D2E/DX2 ! ! A3 A(3,1,8) 114.0918 estimate D2E/DX2 ! ! A4 A(4,1,7) 114.067 estimate D2E/DX2 ! ! A5 A(4,1,8) 114.0758 estimate D2E/DX2 ! ! A6 A(7,1,8) 89.9985 estimate D2E/DX2 ! ! A7 A(5,2,6) 109.5156 estimate D2E/DX2 ! ! A8 A(5,2,7) 114.0807 estimate D2E/DX2 ! ! A9 A(5,2,8) 114.0763 estimate D2E/DX2 ! ! A10 A(6,2,7) 114.0787 estimate D2E/DX2 ! ! A11 A(6,2,8) 114.0896 estimate D2E/DX2 ! ! A12 A(7,2,8) 89.9977 estimate D2E/DX2 ! ! A13 A(1,7,2) 90.0016 estimate D2E/DX2 ! ! A14 A(1,8,2) 90.0022 estimate D2E/DX2 ! ! D1 D(3,1,7,2) -116.5703 estimate D2E/DX2 ! ! D2 D(4,1,7,2) 116.5268 estimate D2E/DX2 ! ! D3 D(8,1,7,2) -0.01 estimate D2E/DX2 ! ! D4 D(3,1,8,2) 116.5706 estimate D2E/DX2 ! ! D5 D(4,1,8,2) -116.5189 estimate D2E/DX2 ! ! D6 D(7,1,8,2) 0.01 estimate D2E/DX2 ! ! D7 D(5,2,7,1) -116.53 estimate D2E/DX2 ! ! D8 D(6,2,7,1) 116.5645 estimate D2E/DX2 ! ! D9 D(8,2,7,1) 0.01 estimate D2E/DX2 ! ! D10 D(5,2,8,1) 116.5339 estimate D2E/DX2 ! ! D11 D(6,2,8,1) -116.5547 estimate D2E/DX2 ! ! D12 D(7,2,8,1) -0.01 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.797309 2.488517 -0.000270 2 13 0 0.745981 0.945330 0.000000 3 17 0 -1.711997 3.403191 1.828478 4 17 0 -1.710788 3.401653 -1.830390 5 17 0 1.659951 0.031551 -1.829554 6 17 0 1.659880 0.031078 1.829352 7 35 0 -0.797266 0.945330 0.000000 8 35 0 0.745920 2.488520 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.182469 0.000000 3 Cl 2.240000 3.927603 0.000000 4 Cl 2.240000 3.926775 3.658868 0.000000 5 Cl 3.926969 2.240000 6.009924 4.766495 0.000000 6 Cl 3.927379 2.240000 4.768721 6.009650 3.658906 7 Br 1.543187 1.543247 3.197052 3.196619 3.196901 8 Br 1.543229 1.543190 3.197078 3.196804 3.196782 6 7 8 6 Cl 0.000000 7 Br 3.196867 0.000000 8 Br 3.197011 2.182397 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 -1.091226 -0.000095 0.000044 2 13 0 1.091243 -0.000116 0.000036 3 17 0 -2.384571 -1.828990 0.000143 4 17 0 -2.383046 1.829878 -0.000210 5 17 0 2.383449 1.829585 0.000063 6 17 0 2.384150 -1.829321 -0.000202 7 35 0 -0.000038 -0.000276 -1.091164 8 35 0 0.000040 -0.000205 1.091234 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7702981 0.4826729 0.3807722 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 861.8561328581 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= 695 LenP2D= 4224. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 9.28D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2350.38194127 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0062 ********************************************************************** 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 -- -101.52211-101.52210-101.52209-101.52208 -56.17572 Alpha occ. eigenvalues -- -56.17566 -9.45425 -9.45422 -9.45420 -9.45420 Alpha occ. eigenvalues -- -7.21386 -7.21386 -7.21384 -7.21383 -7.20935 Alpha occ. eigenvalues -- -7.20935 -7.20933 -7.20932 -7.20929 -7.20928 Alpha occ. eigenvalues -- -7.20926 -7.20925 -4.36352 -4.36198 -2.92391 Alpha occ. eigenvalues -- -2.91945 -2.91774 -2.91475 -2.88815 -2.88737 Alpha occ. eigenvalues -- -1.20072 -0.97026 -0.82439 -0.81639 -0.81301 Alpha occ. eigenvalues -- -0.80958 -0.65321 -0.64774 -0.64069 -0.58110 Alpha occ. eigenvalues -- -0.48974 -0.42549 -0.39938 -0.39307 -0.39027 Alpha occ. eigenvalues -- -0.36484 -0.34941 -0.34274 -0.33860 -0.33433 Alpha occ. eigenvalues -- -0.33232 -0.32409 -0.32166 -0.32082 Alpha virt. eigenvalues -- -0.05320 -0.00286 0.00995 0.01674 0.02196 Alpha virt. eigenvalues -- 0.03440 0.05180 0.05489 0.08803 0.08849 Alpha virt. eigenvalues -- 0.11937 0.13932 0.14080 0.19224 0.20069 Alpha virt. eigenvalues -- 0.20246 0.25118 0.27397 0.29774 0.30235 Alpha virt. eigenvalues -- 0.30526 0.35636 0.35705 0.35781 0.39146 Alpha virt. eigenvalues -- 0.41964 0.43016 0.43490 0.44376 0.46761 Alpha virt. eigenvalues -- 0.51820 0.52030 0.53743 0.54500 0.55868 Alpha virt. eigenvalues -- 0.57748 0.58764 0.60223 0.61118 0.65455 Alpha virt. eigenvalues -- 0.67137 0.69295 0.70420 0.71295 0.85291 Alpha virt. eigenvalues -- 0.86449 0.86715 0.86928 0.87035 0.87248 Alpha virt. eigenvalues -- 0.87450 0.88125 0.89719 0.89813 0.90136 Alpha virt. eigenvalues -- 0.91637 0.92157 0.95070 0.95730 0.97843 Alpha virt. eigenvalues -- 0.99947 1.05484 1.13795 1.15972 1.18293 Alpha virt. eigenvalues -- 1.21097 1.28569 1.29856 19.92470 20.66958 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 13.643943 -0.977074 0.376966 0.376918 -0.011216 -0.011191 2 Al -0.977074 13.643915 -0.011208 -0.011201 0.376957 0.376921 3 Cl 0.376966 -0.011208 16.967736 -0.020792 -0.000081 0.000003 4 Cl 0.376918 -0.011201 -0.020792 16.967841 0.000001 -0.000081 5 Cl -0.011216 0.376957 -0.000081 0.000001 16.967775 -0.020790 6 Cl -0.011191 0.376921 0.000003 -0.000081 -0.020790 16.967799 7 Br 0.357327 0.357318 -0.031352 -0.031387 -0.031358 -0.031371 8 Br 0.357304 0.357296 -0.031350 -0.031365 -0.031371 -0.031352 7 8 1 Al 0.357327 0.357304 2 Al 0.357318 0.357296 3 Cl -0.031352 -0.031350 4 Cl -0.031387 -0.031365 5 Cl -0.031358 -0.031371 6 Cl -0.031371 -0.031352 7 Br 5.287537 -0.489530 8 Br -0.489530 5.287564 Mulliken charges: 1 1 Al -1.112977 2 Al -1.112925 3 Cl -0.249923 4 Cl -0.249935 5 Cl -0.249919 6 Cl -0.249939 7 Br 1.612815 8 Br 1.612804 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al -1.112977 2 Al -1.112925 3 Cl -0.249923 4 Cl -0.249935 5 Cl -0.249919 6 Cl -0.249939 7 Br 1.612815 8 Br 1.612804 Electronic spatial extent (au): = 2612.6026 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= -0.0031 Z= 0.0006 Tot= 0.0031 Quadrupole moment (field-independent basis, Debye-Ang): XX= -125.4905 YY= -115.8103 ZZ= -94.8005 XY= 0.0014 XZ= 0.0005 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.4567 YY= -3.7765 ZZ= 17.2333 XY= 0.0014 XZ= 0.0005 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0009 YYY= -0.0292 ZZZ= 0.0034 XYY= 0.0001 XXY= 0.0020 XXZ= 0.0019 XZZ= 0.0001 YZZ= -0.0084 YYZ= 0.0008 XYZ= -0.0025 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2218.8258 YYYY= -1200.3408 ZZZZ= -305.7506 XXXY= 0.0030 XXXZ= 0.0057 YYYX= 0.0125 YYYZ= 0.0038 ZZZX= 0.0044 ZZZY= 0.0035 XXYY= -597.0123 XXZZ= -397.2849 YYZZ= -249.7929 XXYZ= 0.0021 YYXZ= 0.0020 ZZXY= 0.0008 N-N= 8.618561328581D+02 E-N=-7.306507483905D+03 KE= 2.335969408681D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4224. 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 -0.996428791 0.996543556 -0.000365469 2 13 0.996362543 -0.996545245 0.000004488 3 17 0.010602624 -0.010600620 -0.020328873 4 17 0.010573321 -0.010560959 0.020337138 5 17 -0.010582809 0.010578093 0.020335980 6 17 -0.010581489 0.010592965 -0.020332257 7 35 -1.178295555 -1.178550606 0.000172479 8 35 1.178350155 1.178542816 0.000176514 ------------------------------------------------------------------- Cartesian Forces: Max 1.178550606 RMS 0.630118856 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.076965041 RMS 0.372415886 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 --- 0.11574 0.16372 0.17088 0.17088 0.17088 Eigenvalues --- 0.17088 0.19031 0.19031 0.19032 0.19033 Eigenvalues --- 0.19632 0.19968 0.20424 0.25000 1.06534 Eigenvalues --- 1.12434 1.32981 1.33015 RFO step: Lambda=-1.61603130D+00 EMin= 1.15742810D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.403 Iteration 1 RMS(Cart)= 0.04439192 RMS(Int)= 0.00049868 Iteration 2 RMS(Cart)= 0.00071621 RMS(Int)= 0.00002061 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00002061 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23299 -0.02525 0.00000 -0.00569 -0.00569 4.22730 R2 4.23299 -0.02523 0.00000 -0.00568 -0.00568 4.22730 R3 2.91620 1.07697 0.00000 0.14713 0.14713 3.06333 R4 2.91628 1.07680 0.00000 0.14713 0.14713 3.06341 R5 4.23299 -0.02524 0.00000 -0.00569 -0.00569 4.22730 R6 4.23299 -0.02525 0.00000 -0.00569 -0.00569 4.22730 R7 2.91631 1.07675 0.00000 0.14712 0.14712 3.06344 R8 2.91621 1.07695 0.00000 0.14713 0.14713 3.06334 A1 1.91138 0.00433 0.00000 0.00064 0.00058 1.91196 A2 1.99128 -0.02947 0.00000 -0.00629 -0.00630 1.98498 A3 1.99128 -0.02947 0.00000 -0.00629 -0.00630 1.98497 A4 1.99084 -0.02942 0.00000 -0.00628 -0.00629 1.98455 A5 1.99100 -0.02943 0.00000 -0.00628 -0.00629 1.98471 A6 1.57077 0.12564 0.00000 0.02722 0.02723 1.59800 A7 1.91141 0.00433 0.00000 0.00064 0.00058 1.91199 A8 1.99108 -0.02945 0.00000 -0.00628 -0.00630 1.98479 A9 1.99101 -0.02945 0.00000 -0.00628 -0.00630 1.98471 A10 1.99105 -0.02945 0.00000 -0.00629 -0.00630 1.98475 A11 1.99124 -0.02946 0.00000 -0.00629 -0.00630 1.98494 A12 1.57076 0.12566 0.00000 0.02722 0.02723 1.59799 A13 1.57082 -0.12564 0.00000 -0.02722 -0.02723 1.54360 A14 1.57083 -0.12566 0.00000 -0.02722 -0.02723 1.54361 D1 -2.03454 -0.02327 0.00000 -0.00517 -0.00514 -2.03968 D2 2.03378 0.02328 0.00000 0.00517 0.00514 2.03892 D3 -0.00017 0.00001 0.00000 0.00000 0.00000 -0.00017 D4 2.03454 0.02327 0.00000 0.00517 0.00514 2.03968 D5 -2.03364 -0.02331 0.00000 -0.00518 -0.00515 -2.03879 D6 0.00017 -0.00001 0.00000 0.00000 0.00000 0.00017 D7 -2.03383 -0.02330 0.00000 -0.00517 -0.00515 -2.03898 D8 2.03443 0.02327 0.00000 0.00517 0.00514 2.03957 D9 0.00017 -0.00001 0.00000 0.00000 0.00000 0.00017 D10 2.03390 0.02329 0.00000 0.00517 0.00514 2.03905 D11 -2.03426 -0.02329 0.00000 -0.00517 -0.00515 -2.03941 D12 -0.00017 0.00001 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 1.076965 0.000450 NO RMS Force 0.372416 0.000300 NO Maximum Displacement 0.094280 0.001800 NO RMS Displacement 0.044161 0.001200 NO Predicted change in Energy=-5.924444D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.825131 2.516337 -0.000279 2 13 0 0.773800 0.917510 0.000004 3 17 0 -1.738214 3.429405 1.826387 4 17 0 -1.737008 3.427877 -1.828313 5 17 0 1.686171 0.005330 -1.827463 6 17 0 1.686100 0.004864 1.827274 7 35 0 -0.847151 0.895440 0.000003 8 35 0 0.795803 2.538409 0.000003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.261156 0.000000 3 Cl 2.236990 3.994435 0.000000 4 Cl 2.236992 3.993601 3.654700 0.000000 5 Cl 3.993794 2.236991 6.066409 4.840660 0.000000 6 Cl 3.994211 2.236991 4.842872 6.066136 3.654737 7 Br 1.621047 1.621101 3.248177 3.247741 3.248022 8 Br 1.621085 1.621049 3.248199 3.247927 3.247904 6 7 8 6 Cl 0.000000 7 Br 3.247985 0.000000 8 Br 3.248138 2.323500 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 -1.130570 -0.000095 0.000044 2 13 0 1.130586 -0.000110 0.000034 3 17 0 -2.421638 -1.826913 0.000146 4 17 0 -2.420138 1.827786 -0.000211 5 17 0 2.420522 1.827510 0.000057 6 17 0 2.421235 -1.827227 -0.000193 7 35 0 -0.000036 -0.000284 -1.161716 8 35 0 0.000039 -0.000202 1.161784 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7430907 0.4586988 0.3727484 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 848.1602048654 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= 695 LenP2D= 4207. 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 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000000 -0.000002 Ang= 0.00 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) = -2350.94473404 A.U. after 13 cycles NFock= 13 Conv=0.21D-08 -V/T= 2.0070 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4207. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.748077510 0.748150282 -0.000281975 2 13 0.748025754 -0.748156269 0.000002853 3 17 0.010593449 -0.010591475 -0.020026146 4 17 0.010565640 -0.010554089 0.020035429 5 17 -0.010574472 0.010570211 0.020033589 6 17 -0.010573497 0.010584298 -0.020030190 7 35 -0.875042124 -0.875222900 0.000131220 8 35 0.875082759 0.875219943 0.000135221 ------------------------------------------------------------------- Cartesian Forces: Max 0.875222900 RMS 0.470133966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.802047978 RMS 0.276906693 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= -5.63D-01 DEPred=-5.92D-01 R= 9.50D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0106D-01 Trust test= 9.50D-01 RLast= 3.00D-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)= 0.05802639 RMS(Int)= 0.03200800 Iteration 2 RMS(Cart)= 0.03053089 RMS(Int)= 0.00012740 Iteration 3 RMS(Cart)= 0.00005527 RMS(Int)= 0.00012253 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22730 -0.02500 -0.01138 0.00000 -0.01138 4.21592 R2 4.22730 -0.02498 -0.01137 0.00000 -0.01137 4.21594 R3 3.06333 0.80205 0.29427 0.00000 0.29427 3.35760 R4 3.06341 0.80193 0.29425 0.00000 0.29425 3.35766 R5 4.22730 -0.02499 -0.01137 0.00000 -0.01137 4.21593 R6 4.22730 -0.02499 -0.01137 0.00000 -0.01137 4.21593 R7 3.06344 0.80190 0.29425 0.00000 0.29425 3.35769 R8 3.06334 0.80204 0.29426 0.00000 0.29426 3.35760 A1 1.91196 0.00343 0.00116 0.00000 0.00079 1.91275 A2 1.98498 -0.01964 -0.01260 0.00000 -0.01267 1.97231 A3 1.98497 -0.01964 -0.01260 0.00000 -0.01268 1.97230 A4 1.98455 -0.01960 -0.01258 0.00000 -0.01265 1.97190 A5 1.98471 -0.01961 -0.01259 0.00000 -0.01266 1.97205 A6 1.59800 0.08219 0.05445 0.00000 0.05448 1.65248 A7 1.91199 0.00343 0.00116 0.00000 0.00079 1.91278 A8 1.98479 -0.01962 -0.01259 0.00000 -0.01266 1.97212 A9 1.98471 -0.01962 -0.01259 0.00000 -0.01266 1.97205 A10 1.98475 -0.01963 -0.01259 0.00000 -0.01267 1.97208 A11 1.98494 -0.01963 -0.01260 0.00000 -0.01267 1.97227 A12 1.59799 0.08220 0.05446 0.00000 0.05448 1.65247 A13 1.54360 -0.08219 -0.05445 0.00000 -0.05448 1.48912 A14 1.54361 -0.08220 -0.05446 0.00000 -0.05448 1.48912 D1 -2.03968 -0.01463 -0.01028 0.00000 -0.01012 -2.04980 D2 2.03892 0.01465 0.01029 0.00000 0.01013 2.04905 D3 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 D4 2.03968 0.01464 0.01028 0.00000 0.01012 2.04981 D5 -2.03879 -0.01467 -0.01030 0.00000 -0.01014 -2.04893 D6 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D7 -2.03898 -0.01466 -0.01029 0.00000 -0.01013 -2.04911 D8 2.03957 0.01463 0.01028 0.00000 0.01012 2.04969 D9 0.00017 0.00000 0.00000 0.00000 0.00000 0.00017 D10 2.03905 0.01465 0.01029 0.00000 0.01013 2.04917 D11 -2.03941 -0.01465 -0.01029 0.00000 -0.01013 -2.04954 D12 -0.00017 0.00000 0.00000 0.00000 0.00000 -0.00017 Item Value Threshold Converged? Maximum Force 0.802048 0.000450 NO RMS Force 0.276907 0.000300 NO Maximum Displacement 0.193599 0.001800 NO RMS Displacement 0.086982 0.001200 NO Predicted change in Energy=-6.314566D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.877075 2.568277 -0.000296 2 13 0 0.825740 0.865567 0.000013 3 17 0 -1.787186 3.478372 1.821968 4 17 0 -1.785986 3.476864 -1.823921 5 17 0 1.735148 -0.043652 -1.823045 6 17 0 1.735078 -0.044103 1.822880 7 35 0 -0.949587 0.792991 0.000008 8 35 0 0.898238 2.640854 0.000009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.408070 0.000000 3 Cl 2.230969 4.119910 0.000000 4 Cl 2.230977 4.119068 3.645890 0.000000 5 Cl 4.119259 2.230973 6.172327 4.979198 0.000000 6 Cl 4.119689 2.230972 4.981383 6.172054 3.645925 7 Br 1.776766 1.776810 3.351475 3.351037 3.351313 8 Br 1.776796 1.776767 3.351488 3.351222 3.351197 6 7 8 6 Cl 0.000000 7 Br 3.351271 0.000000 8 Br 3.351440 2.613246 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 -1.204027 -0.000095 0.000043 2 13 0 1.204043 -0.000099 0.000032 3 17 0 -2.490878 -1.822521 0.000157 4 17 0 -2.489422 1.823368 -0.000219 5 17 0 2.489776 1.823121 0.000041 6 17 0 2.490505 -1.822804 -0.000170 7 35 0 -0.000031 -0.000302 -1.306590 8 35 0 0.000035 -0.000191 1.306656 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6882485 0.4159354 0.3583228 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 823.8925178186 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= 691 LenP2D= 4165. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.31D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000004 0.000001 -0.000004 Ang= 0.00 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) = -2351.66964667 A.U. after 12 cycles NFock= 12 Conv=0.93D-08 -V/T= 2.0081 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 691 LenP2D= 4165. 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 -0.422140049 0.422162335 -0.000170786 2 13 0.422107798 -0.422172154 -0.000000148 3 17 0.010966246 -0.010964369 -0.019639076 4 17 0.010941429 -0.010931147 0.019651153 5 17 -0.010949051 0.010945431 0.019647786 6 17 -0.010948348 0.010958173 -0.019644571 7 35 -0.475500593 -0.475587746 0.000076040 8 35 0.475522569 0.475589477 0.000079602 ------------------------------------------------------------------- Cartesian Forces: Max 0.475589477 RMS 0.259801392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.439100445 RMS 0.151211204 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 1.68172. Iteration 1 RMS(Cart)= 0.06131997 RMS(Int)= 0.10021614 Iteration 2 RMS(Cart)= 0.06427457 RMS(Int)= 0.03159430 Iteration 3 RMS(Cart)= 0.03010652 RMS(Int)= 0.00036196 Iteration 4 RMS(Cart)= 0.00000474 RMS(Int)= 0.00036195 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.21592 -0.02499 -0.01913 0.00000 -0.01913 4.19679 R2 4.21594 -0.02497 -0.01912 0.00000 -0.01912 4.19682 R3 3.35760 0.43910 0.49487 0.00000 0.49487 3.85247 R4 3.35766 0.43905 0.49485 0.00000 0.49485 3.85250 R5 4.21593 -0.02498 -0.01912 0.00000 -0.01912 4.19680 R6 4.21593 -0.02498 -0.01913 0.00000 -0.01913 4.19680 R7 3.35769 0.43903 0.49484 0.00000 0.49484 3.85253 R8 3.35760 0.43910 0.49487 0.00000 0.49487 3.85247 A1 1.91275 0.00332 0.00134 0.00000 0.00026 1.91301 A2 1.97231 -0.00751 -0.02132 0.00000 -0.02154 1.95077 A3 1.97230 -0.00751 -0.02132 0.00000 -0.02154 1.95075 A4 1.97190 -0.00748 -0.02128 0.00000 -0.02151 1.95039 A5 1.97205 -0.00749 -0.02129 0.00000 -0.02151 1.95053 A6 1.65248 0.02823 0.09162 0.00000 0.09168 1.74416 A7 1.91278 0.00331 0.00133 0.00000 0.00026 1.91304 A8 1.97212 -0.00749 -0.02130 0.00000 -0.02152 1.95060 A9 1.97205 -0.00749 -0.02130 0.00000 -0.02152 1.95052 A10 1.97208 -0.00750 -0.02130 0.00000 -0.02153 1.95056 A11 1.97227 -0.00751 -0.02131 0.00000 -0.02153 1.95074 A12 1.65247 0.02824 0.09163 0.00000 0.09168 1.74415 A13 1.48912 -0.02823 -0.09162 0.00000 -0.09168 1.39744 A14 1.48912 -0.02823 -0.09162 0.00000 -0.09168 1.39744 D1 -2.04980 -0.00387 -0.01702 0.00000 -0.01656 -2.06636 D2 2.04905 0.00388 0.01703 0.00000 0.01657 2.06562 D3 -0.00017 0.00000 0.00001 0.00000 0.00001 -0.00016 D4 2.04981 0.00387 0.01702 0.00000 0.01656 2.06637 D5 -2.04893 -0.00389 -0.01705 0.00000 -0.01659 -2.06551 D6 0.00017 0.00000 -0.00001 0.00000 -0.00001 0.00016 D7 -2.04911 -0.00389 -0.01704 0.00000 -0.01658 -2.06569 D8 2.04969 0.00387 0.01702 0.00000 0.01656 2.06625 D9 0.00017 0.00000 -0.00001 0.00000 -0.00001 0.00016 D10 2.04917 0.00388 0.01704 0.00000 0.01657 2.06575 D11 -2.04954 -0.00388 -0.01704 0.00000 -0.01658 -2.06612 D12 -0.00017 0.00000 0.00001 0.00000 0.00001 -0.00016 Item Value Threshold Converged? Maximum Force 0.439100 0.000450 NO RMS Force 0.151211 0.000300 NO Maximum Displacement 0.339835 0.001800 NO RMS Displacement 0.142607 0.001200 NO Predicted change in Energy=-2.595514D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.952954 2.644150 -0.000321 2 13 0 0.901613 0.789689 0.000026 3 17 0 -1.858763 3.549942 1.813845 4 17 0 -1.857574 3.548469 -1.815836 5 17 0 1.806735 -0.115246 -1.814922 6 17 0 1.806666 -0.115672 1.814793 7 35 0 -1.129398 0.613158 0.000014 8 35 0 1.078046 2.820681 0.000018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.622678 0.000000 3 Cl 2.220844 4.304487 0.000000 4 Cl 2.220861 4.303641 3.629681 0.000000 5 Cl 4.303827 2.220853 6.327513 5.181695 0.000000 6 Cl 4.304272 2.220851 5.183830 6.327246 3.629714 7 Br 2.038641 2.038669 3.527981 3.527548 3.527810 8 Br 2.038657 2.038640 3.527979 3.527728 3.527699 6 7 8 6 Cl 0.000000 7 Br 3.527760 0.000000 8 Br 3.527954 3.121853 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 -1.311332 -0.000093 0.000040 2 13 0 1.311346 -0.000084 0.000028 3 17 0 -2.592082 -1.814433 0.000219 4 17 0 -2.590692 1.815248 -0.000279 5 17 0 2.591004 1.815037 -0.000031 6 17 0 2.591748 -1.814677 -0.000084 7 35 0 -0.000022 -0.000378 -1.560897 8 35 0 0.000027 -0.000127 1.560956 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5978892 0.3567391 0.3385445 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.6365787778 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= 687 LenP2D= 4123. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.88D-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 0.000019 0.000002 -0.000005 Ang= 0.00 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) = -2352.20685780 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0092 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 687 LenP2D= 4123. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.164508887 0.164501558 -0.000080791 2 13 0.164492364 -0.164511255 -0.000003396 3 17 0.012266378 -0.012264752 -0.019223278 4 17 0.012246311 -0.012237570 0.019240984 5 17 -0.012252237 0.012249209 0.019234919 6 17 -0.012251324 0.012260058 -0.019231305 7 35 -0.150764077 -0.150786127 0.000030156 8 35 0.150771473 0.150788879 0.000032711 ------------------------------------------------------------------- Cartesian Forces: Max 0.164511255 RMS 0.091711045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.145315082 RMS 0.050847053 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 2.018 exceeds DXMaxT= 0.505 scaled by 0.500 Quartic linear search produced a step of 0.99994. Iteration 1 RMS(Cart)= 0.06481157 RMS(Int)= 0.10026266 Iteration 2 RMS(Cart)= 0.06251702 RMS(Int)= 0.03164491 Iteration 3 RMS(Cart)= 0.02940964 RMS(Int)= 0.00044432 Iteration 4 RMS(Cart)= 0.00000399 RMS(Int)= 0.00044431 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00044431 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.19679 -0.02571 -0.01913 0.00000 -0.01913 4.17765 R2 4.19682 -0.02570 -0.01912 0.00000 -0.01912 4.17770 R3 3.85247 0.14531 0.49485 0.00000 0.49485 4.34732 R4 3.85250 0.14530 0.49482 0.00000 0.49482 4.34732 R5 4.19680 -0.02570 -0.01912 0.00000 -0.01912 4.17768 R6 4.19680 -0.02571 -0.01913 0.00000 -0.01913 4.17768 R7 3.85253 0.14530 0.49481 0.00000 0.49481 4.34734 R8 3.85247 0.14532 0.49484 0.00000 0.49484 4.34731 A1 1.91301 0.00589 0.00026 0.00000 -0.00107 1.91194 A2 1.95077 0.00112 -0.02154 0.00000 -0.02184 1.92893 A3 1.95075 0.00111 -0.02154 0.00000 -0.02184 1.92892 A4 1.95039 0.00113 -0.02151 0.00000 -0.02180 1.92859 A5 1.95053 0.00112 -0.02151 0.00000 -0.02181 1.92872 A6 1.74416 -0.01173 0.09167 0.00000 0.09171 1.83586 A7 1.91304 0.00588 0.00026 0.00000 -0.00107 1.91197 A8 1.95060 0.00112 -0.02152 0.00000 -0.02182 1.92878 A9 1.95052 0.00113 -0.02152 0.00000 -0.02182 1.92871 A10 1.95056 0.00112 -0.02153 0.00000 -0.02182 1.92874 A11 1.95074 0.00111 -0.02153 0.00000 -0.02183 1.92891 A12 1.74415 -0.01173 0.09168 0.00000 0.09171 1.83586 A13 1.39744 0.01173 -0.09167 0.00000 -0.09171 1.30573 A14 1.39744 0.01173 -0.09168 0.00000 -0.09171 1.30573 D1 -2.06636 0.00468 -0.01656 0.00000 -0.01600 -2.08236 D2 2.06562 -0.00467 0.01657 0.00000 0.01601 2.08163 D3 -0.00016 -0.00001 0.00001 0.00000 0.00001 -0.00016 D4 2.06637 -0.00468 0.01656 0.00000 0.01600 2.08237 D5 -2.06551 0.00466 -0.01659 0.00000 -0.01603 -2.08154 D6 0.00016 0.00001 -0.00001 0.00000 -0.00001 0.00016 D7 -2.06569 0.00467 -0.01658 0.00000 -0.01602 -2.08171 D8 2.06625 -0.00468 0.01656 0.00000 0.01600 2.08225 D9 0.00016 0.00001 -0.00001 0.00000 -0.00001 0.00016 D10 2.06575 -0.00467 0.01657 0.00000 0.01601 2.08176 D11 -2.06612 0.00467 -0.01657 0.00000 -0.01602 -2.08213 D12 -0.00016 -0.00001 0.00001 0.00000 0.00001 -0.00016 Item Value Threshold Converged? Maximum Force 0.145315 0.000450 NO RMS Force 0.050847 0.000300 NO Maximum Displacement 0.356095 0.001800 NO RMS Displacement 0.138863 0.001200 NO Predicted change in Energy=-1.484042D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.013865 2.705056 -0.000343 2 13 0 0.962517 0.728779 0.000036 3 17 0 -1.916218 3.607391 1.804880 4 17 0 -1.915044 3.605955 -1.806901 5 17 0 1.864201 -0.172720 -1.805955 6 17 0 1.864134 -0.173122 1.805857 7 35 0 -1.317813 0.424721 0.000018 8 35 0 1.266457 3.009112 0.000025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.794952 0.000000 3 Cl 2.210720 4.453199 0.000000 4 Cl 2.210745 4.452361 3.611782 0.000000 5 Cl 4.452538 2.210733 6.451275 5.344257 0.000000 6 Cl 4.452993 2.210730 5.346339 6.451018 3.611813 7 Br 2.300502 2.300512 3.707426 3.707006 3.707248 8 Br 2.300505 2.300499 3.707406 3.707176 3.707144 6 7 8 6 Cl 0.000000 7 Br 3.707190 0.000000 8 Br 3.707407 3.654796 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 -1.397470 0.000034 0.000091 2 13 0 1.397481 0.000026 0.000072 3 17 0 -2.673320 -0.000550 1.805496 4 17 0 -2.671989 0.000486 -1.806285 5 17 0 2.672267 0.000730 -1.806101 6 17 0 2.673019 -0.000823 1.805711 7 35 0 -0.000008 -1.827371 -0.000365 8 35 0 0.000015 1.827425 0.000878 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5139891 0.3238165 0.3097442 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 764.6869989216 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= 687 LenP2D= 4066. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 2.70D-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= 0.707255 0.706958 -0.000001 -0.000004 Ang= 89.98 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) = -2352.35780856 A.U. after 12 cycles NFock= 12 Conv=0.97D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 687 LenP2D= 4066. 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 -0.070127525 0.070116461 -0.000046943 2 13 0.070117417 -0.070123977 -0.000004783 3 17 0.013713157 -0.013711788 -0.018704247 4 17 0.013697184 -0.013689766 0.018727079 5 17 -0.013701834 0.013699174 0.018718605 6 17 -0.013700503 0.013708269 -0.018714502 7 35 -0.024096353 -0.024099396 0.000011581 8 35 0.024098456 0.024101023 0.000013210 ------------------------------------------------------------------- Cartesian Forces: Max 0.070127525 RMS 0.032206566 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031885351 RMS 0.017364792 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.670 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 0.66423. Iteration 1 RMS(Cart)= 0.05817059 RMS(Int)= 0.04380865 Iteration 2 RMS(Cart)= 0.03913436 RMS(Int)= 0.00024289 Iteration 3 RMS(Cart)= 0.00006932 RMS(Int)= 0.00024106 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00024106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17765 -0.02647 -0.01271 0.00000 -0.01271 4.16495 R2 4.17770 -0.02647 -0.01270 0.00000 -0.01270 4.16501 R3 4.34732 0.03188 0.32869 0.00000 0.32869 4.67601 R4 4.34732 0.03188 0.32867 0.00000 0.32867 4.67600 R5 4.17768 -0.02647 -0.01270 0.00000 -0.01270 4.16498 R6 4.17768 -0.02647 -0.01270 0.00000 -0.01270 4.16497 R7 4.34734 0.03188 0.32867 0.00000 0.32867 4.67601 R8 4.34731 0.03189 0.32869 0.00000 0.32869 4.67600 A1 1.91194 0.00958 -0.00071 0.00000 -0.00143 1.91052 A2 1.92893 0.00361 -0.01450 0.00000 -0.01468 1.91425 A3 1.92892 0.00361 -0.01451 0.00000 -0.01468 1.91423 A4 1.92859 0.00362 -0.01448 0.00000 -0.01466 1.91393 A5 1.92872 0.00361 -0.01449 0.00000 -0.01466 1.91406 A6 1.83586 -0.02513 0.06092 0.00000 0.06092 1.89678 A7 1.91197 0.00958 -0.00071 0.00000 -0.00143 1.91054 A8 1.92878 0.00361 -0.01449 0.00000 -0.01467 1.91411 A9 1.92871 0.00361 -0.01449 0.00000 -0.01467 1.91404 A10 1.92874 0.00361 -0.01450 0.00000 -0.01467 1.91407 A11 1.92891 0.00360 -0.01450 0.00000 -0.01467 1.91424 A12 1.83586 -0.02513 0.06092 0.00000 0.06092 1.89678 A13 1.30573 0.02513 -0.06092 0.00000 -0.06092 1.24481 A14 1.30573 0.02513 -0.06092 0.00000 -0.06092 1.24481 D1 -2.08236 0.00844 -0.01063 0.00000 -0.01033 -2.09269 D2 2.08163 -0.00843 0.01064 0.00000 0.01034 2.09197 D3 -0.00016 -0.00001 0.00000 0.00000 0.00000 -0.00015 D4 2.08237 -0.00844 0.01063 0.00000 0.01033 2.09270 D5 -2.08154 0.00843 -0.01065 0.00000 -0.01035 -2.09190 D6 0.00016 0.00001 0.00000 0.00000 0.00000 0.00015 D7 -2.08171 0.00843 -0.01064 0.00000 -0.01035 -2.09206 D8 2.08225 -0.00844 0.01063 0.00000 0.01033 2.09258 D9 0.00016 0.00001 0.00000 0.00000 0.00000 0.00015 D10 2.08176 -0.00843 0.01064 0.00000 0.01034 2.09210 D11 -2.08213 0.00844 -0.01064 0.00000 -0.01034 -2.09247 D12 -0.00016 -0.00001 0.00000 0.00000 0.00000 -0.00015 Item Value Threshold Converged? Maximum Force 0.031885 0.000450 NO RMS Force 0.017365 0.000300 NO Maximum Displacement 0.244588 0.001800 NO RMS Displacement 0.090777 0.001200 NO Predicted change in Energy=-1.481139D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.045755 2.736943 -0.000356 2 13 0 0.994402 0.696889 0.000042 3 17 0 -1.946265 3.637436 1.798474 4 17 0 -1.945102 3.636025 -1.800511 5 17 0 1.894257 -0.202782 -1.799547 6 17 0 1.894190 -0.203168 1.799467 7 35 0 -1.447227 0.295290 0.000019 8 35 0 1.395870 3.138538 0.000028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.885145 0.000000 3 Cl 2.203995 4.530860 0.000000 4 Cl 2.204026 4.530032 3.598985 0.000000 5 Cl 4.530203 2.204012 6.514801 5.429283 0.000000 6 Cl 4.530661 2.204008 5.431329 6.514553 3.599014 7 Br 2.474439 2.474436 3.827978 3.827570 3.827797 8 Br 2.474432 2.474434 3.827946 3.827731 3.827699 6 7 8 6 Cl 0.000000 7 Br 3.827733 0.000000 8 Br 3.827963 4.020853 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 -1.442568 0.000029 -0.000122 2 13 0 1.442577 0.000028 0.000276 3 17 0 -2.716069 0.000050 1.798708 4 17 0 -2.714249 -0.000126 -1.800277 5 17 0 2.715034 0.000124 -1.799313 6 17 0 2.715260 -0.000196 1.799701 7 35 0 0.000005 -2.010401 0.000253 8 35 0 0.000003 2.010452 0.000262 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4632718 0.3165718 0.2836954 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 750.6630740011 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= 683 LenP2D= 4006. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 3.40D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000169 0.000071 -0.000002 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) = -2352.36982301 A.U. after 11 cycles NFock= 11 Conv=0.10D-07 -V/T= 2.0099 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 683 LenP2D= 4006. 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 -0.045203504 0.045193998 -0.000037842 2 13 0.045195668 -0.045200080 -0.000005096 3 17 0.014527176 -0.014525996 -0.018191586 4 17 0.014513579 -0.014506987 0.018217117 5 17 -0.014517521 0.014515115 0.018207327 6 17 -0.014516012 0.014523058 -0.018203036 7 35 0.011759904 0.011760786 0.000005973 8 35 -0.011759290 -0.011759894 0.000007144 ------------------------------------------------------------------- Cartesian Forces: Max 0.045203504 RMS 0.022113923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028025961 RMS 0.014536664 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.09424 0.11574 0.14707 0.17088 0.17088 Eigenvalues --- 0.17088 0.17149 0.17982 0.19200 0.19610 Eigenvalues --- 0.21253 0.21253 0.21254 0.21254 0.25923 Eigenvalues --- 1.12025 1.28140 1.32998 RFO step: Lambda=-3.06861160D-02 EMin= 9.42434211D-02 Quartic linear search produced a step of -0.21956. Iteration 1 RMS(Cart)= 0.06781030 RMS(Int)= 0.00307647 Iteration 2 RMS(Cart)= 0.00264015 RMS(Int)= 0.00079456 Iteration 3 RMS(Cart)= 0.00000177 RMS(Int)= 0.00079456 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00079456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.16495 -0.02672 0.00279 -0.13237 -0.12958 4.03537 R2 4.16501 -0.02672 0.00279 -0.13237 -0.12958 4.03542 R3 4.67601 -0.00009 -0.07217 0.01675 -0.05542 4.62060 R4 4.67600 -0.00009 -0.07216 0.01675 -0.05541 4.62059 R5 4.16498 -0.02672 0.00279 -0.13237 -0.12958 4.03540 R6 4.16497 -0.02672 0.00279 -0.13237 -0.12958 4.03539 R7 4.67601 -0.00009 -0.07216 0.01675 -0.05541 4.62060 R8 4.67600 -0.00009 -0.07217 0.01675 -0.05542 4.62059 A1 1.91052 0.01200 0.00031 0.05907 0.05830 1.96881 A2 1.91425 0.00395 0.00322 0.01042 0.01221 1.92647 A3 1.91423 0.00395 0.00322 0.01041 0.01221 1.92645 A4 1.91393 0.00395 0.00322 0.01046 0.01226 1.92619 A5 1.91406 0.00395 0.00322 0.01043 0.01222 1.92628 A6 1.89678 -0.02803 -0.01338 -0.10180 -0.11593 1.78086 A7 1.91054 0.01200 0.00031 0.05906 0.05829 1.96883 A8 1.91411 0.00395 0.00322 0.01044 0.01224 1.92635 A9 1.91404 0.00395 0.00322 0.01045 0.01225 1.92628 A10 1.91407 0.00395 0.00322 0.01044 0.01224 1.92630 A11 1.91424 0.00394 0.00322 0.01039 0.01219 1.92643 A12 1.89678 -0.02803 -0.01338 -0.10180 -0.11593 1.78085 A13 1.24481 0.02803 0.01338 0.10180 0.11593 1.36074 A14 1.24481 0.02803 0.01338 0.10181 0.11593 1.36074 D1 -2.09269 0.00985 0.00227 0.04287 0.04485 -2.04784 D2 2.09197 -0.00984 -0.00227 -0.04282 -0.04480 2.04717 D3 -0.00015 -0.00001 0.00000 -0.00003 -0.00003 -0.00018 D4 2.09270 -0.00985 -0.00227 -0.04287 -0.04485 2.04785 D5 -2.09190 0.00983 0.00227 0.04280 0.04479 -2.04710 D6 0.00015 0.00001 0.00000 0.00003 0.00003 0.00018 D7 -2.09206 0.00984 0.00227 0.04283 0.04482 -2.04724 D8 2.09258 -0.00984 -0.00227 -0.04285 -0.04483 2.04775 D9 0.00015 0.00001 0.00000 0.00003 0.00003 0.00018 D10 2.09210 -0.00984 -0.00227 -0.04283 -0.04481 2.04729 D11 -2.09247 0.00984 0.00227 0.04284 0.04482 -2.04766 D12 -0.00015 -0.00001 0.00000 -0.00003 -0.00003 -0.00018 Item Value Threshold Converged? Maximum Force 0.028026 0.000450 NO RMS Force 0.014537 0.000300 NO Maximum Displacement 0.146660 0.001800 NO RMS Displacement 0.068120 0.001200 NO Predicted change in Energy=-1.787956D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.113364 2.804531 -0.000417 2 13 0 1.061993 0.629286 0.000028 3 17 0 -1.949531 3.640685 1.777704 4 17 0 -1.948422 3.639393 -1.779700 5 17 0 1.897580 -0.206128 -1.778730 6 17 0 1.897490 -0.206410 1.778693 7 35 0 -1.369641 0.372885 0.000012 8 35 0 1.318264 3.060929 0.000028 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.076341 0.000000 3 Cl 2.135425 4.614968 0.000000 4 Cl 2.135454 4.614193 3.557404 0.000000 5 Cl 4.614353 2.135440 6.499727 5.438728 0.000000 6 Cl 4.614785 2.135437 5.440561 6.499492 3.557423 7 Br 2.445114 2.445114 3.764967 3.764630 3.764826 8 Br 2.445109 2.445110 3.764934 3.764743 3.764737 6 7 8 6 Cl 0.000000 7 Br 3.764762 0.000000 8 Br 3.764924 3.801369 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 -1.538167 0.000020 -0.000184 2 13 0 1.538174 0.000017 0.000262 3 17 0 -2.720675 0.000043 1.777937 4 17 0 -2.718978 -0.000087 -1.779467 5 17 0 2.719750 0.000108 -1.778497 6 17 0 2.719886 -0.000156 1.778926 7 35 0 0.000001 -1.900669 0.000245 8 35 0 0.000005 1.900700 0.000261 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4990221 0.3148913 0.2916890 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 758.1828341372 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= 683 LenP2D= 4024. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 4.05D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 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) = -2352.39415482 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 683 LenP2D= 4024. 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 -0.026500945 0.026495220 -0.000026226 2 13 0.026495929 -0.026498778 -0.000002581 3 17 0.006884666 -0.006884083 -0.006032279 4 17 0.006879487 -0.006875881 0.006047268 5 17 -0.006880675 0.006879303 0.006041270 6 17 -0.006879301 0.006883204 -0.006038952 7 35 0.003538095 0.003538280 0.000005239 8 35 -0.003537256 -0.003537265 0.000006261 ------------------------------------------------------------------- Cartesian Forces: Max 0.026500945 RMS 0.011873059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016945687 RMS 0.007995877 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= -2.43D-02 DEPred=-1.79D-02 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 3.97D-01 DXNew= 8.4853D-01 1.1897D+00 Trust test= 1.36D+00 RLast= 3.97D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08859 0.11055 0.11574 0.15406 0.17088 Eigenvalues --- 0.17088 0.17088 0.18892 0.19591 0.19977 Eigenvalues --- 0.20424 0.20424 0.20424 0.20425 0.24027 Eigenvalues --- 1.15707 1.26755 1.32998 RFO step: Lambda=-3.87466326D-03 EMin= 8.85940977D-02 Quartic linear search produced a step of 0.84968. Iteration 1 RMS(Cart)= 0.07187619 RMS(Int)= 0.00417743 Iteration 2 RMS(Cart)= 0.00338908 RMS(Int)= 0.00199878 Iteration 3 RMS(Cart)= 0.00000276 RMS(Int)= 0.00199877 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00199877 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.03537 -0.01041 -0.11010 0.01457 -0.09553 3.93984 R2 4.03542 -0.01042 -0.11010 0.01455 -0.09556 3.93986 R3 4.62060 0.00372 -0.04709 0.06087 0.01379 4.63438 R4 4.62059 0.00372 -0.04708 0.06087 0.01379 4.63437 R5 4.03540 -0.01042 -0.11010 0.01456 -0.09555 3.93985 R6 4.03539 -0.01042 -0.11010 0.01456 -0.09554 3.93985 R7 4.62060 0.00372 -0.04708 0.06087 0.01379 4.63438 R8 4.62059 0.00372 -0.04709 0.06087 0.01379 4.63437 A1 1.96881 0.00889 0.04954 0.03890 0.08610 2.05492 A2 1.92647 0.00140 0.01038 -0.00477 0.00208 1.92855 A3 1.92645 0.00140 0.01038 -0.00476 0.00208 1.92852 A4 1.92619 0.00141 0.01042 -0.00471 0.00218 1.92837 A5 1.92628 0.00140 0.01039 -0.00473 0.00214 1.92842 A6 1.78086 -0.01695 -0.09850 -0.02672 -0.12707 1.65378 A7 1.96883 0.00889 0.04953 0.03890 0.08609 2.05493 A8 1.92635 0.00140 0.01040 -0.00474 0.00214 1.92849 A9 1.92628 0.00141 0.01040 -0.00473 0.00215 1.92844 A10 1.92630 0.00141 0.01040 -0.00474 0.00213 1.92843 A11 1.92643 0.00140 0.01036 -0.00476 0.00207 1.92850 A12 1.78085 -0.01695 -0.09850 -0.02672 -0.12707 1.65378 A13 1.36074 0.01695 0.09850 0.02672 0.12707 1.48781 A14 1.36074 0.01695 0.09850 0.02672 0.12707 1.48781 D1 -2.04784 0.00673 0.03811 0.02164 0.05854 -1.98930 D2 2.04717 -0.00672 -0.03807 -0.02159 -0.05846 1.98871 D3 -0.00018 0.00000 -0.00002 -0.00002 -0.00003 -0.00021 D4 2.04785 -0.00673 -0.03811 -0.02164 -0.05853 1.98932 D5 -2.04710 0.00672 0.03806 0.02158 0.05843 -1.98868 D6 0.00018 0.00000 0.00002 0.00002 0.00003 0.00021 D7 -2.04724 0.00673 0.03808 0.02161 0.05848 -1.98876 D8 2.04775 -0.00673 -0.03810 -0.02162 -0.05851 1.98924 D9 0.00018 0.00000 0.00002 0.00002 0.00003 0.00021 D10 2.04729 -0.00673 -0.03808 -0.02162 -0.05848 1.98880 D11 -2.04766 0.00673 0.03808 0.02160 0.05847 -1.98919 D12 -0.00018 0.00000 -0.00002 -0.00002 -0.00003 -0.00021 Item Value Threshold Converged? Maximum Force 0.016946 0.000450 NO RMS Force 0.007996 0.000300 NO Maximum Displacement 0.163739 0.001800 NO RMS Displacement 0.072502 0.001200 NO Predicted change in Energy=-9.787021D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.200011 2.891152 -0.000508 2 13 0 1.148616 0.542647 0.000017 3 17 0 -1.962728 3.653854 1.783656 4 17 0 -1.961695 3.652735 -1.785608 5 17 0 1.910857 -0.219440 -1.784621 6 17 0 1.910732 -0.219572 1.784651 7 35 0 -1.301681 0.440852 0.000001 8 35 0 1.250280 2.992944 0.000029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.321374 0.000000 3 Cl 2.084873 4.747782 0.000000 4 Cl 2.084887 4.747119 3.569265 0.000000 5 Cl 4.747246 2.084879 6.537558 5.476349 0.000000 6 Cl 4.747644 2.084879 5.477876 6.537370 3.569272 7 Br 2.452409 2.452410 3.733871 3.733660 3.733799 8 Br 2.452404 2.452405 3.733838 3.733712 3.733731 6 7 8 6 Cl 0.000000 7 Br 3.733729 0.000000 8 Br 3.733810 3.609110 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 -1.660685 0.000008 -0.000014 2 13 0 1.660689 0.000005 -0.000013 3 17 0 -2.739037 -0.000267 1.784320 4 17 0 -2.738079 0.000258 -1.784944 5 17 0 2.738270 0.000378 -1.784821 6 17 0 2.738839 -0.000390 1.784451 7 35 0 -0.000001 -1.804552 -0.000064 8 35 0 0.000003 1.804558 0.000557 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5267250 0.3075320 0.2952276 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 758.8122574329 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= 679 LenP2D= 4006. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.15D-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= 1.000000 -0.000083 -0.000079 0.000000 Ang= -0.01 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -2352.40446963 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 4006. 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 -0.005943834 0.005941989 -0.000009648 2 13 0.005941950 -0.005943141 0.000000402 3 17 -0.000259396 0.000259207 0.004753755 4 17 -0.000258050 0.000259047 -0.004750865 5 17 0.000258893 -0.000259396 -0.004752003 6 17 0.000259668 -0.000258474 0.004752538 7 35 -0.001951578 -0.001951792 0.000002546 8 35 0.001952347 0.001952559 0.000003274 ------------------------------------------------------------------- Cartesian Forces: Max 0.005943834 RMS 0.003210531 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004868620 RMS 0.003051212 Search for a local minimum. Step number 8 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.03D-02 DEPred=-9.79D-03 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 3.80D-01 DXNew= 1.4270D+00 1.1388D+00 Trust test= 1.05D+00 RLast= 3.80D-01 DXMaxT set to 1.14D+00 ITU= 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08794 0.09725 0.11574 0.16307 0.17088 Eigenvalues --- 0.17088 0.17088 0.19438 0.19438 0.19438 Eigenvalues --- 0.19439 0.19902 0.20468 0.21824 0.23779 Eigenvalues --- 1.19532 1.25103 1.32998 RFO step: Lambda=-1.81812674D-03 EMin= 8.79441403D-02 Quartic linear search produced a step of 0.19045. Iteration 1 RMS(Cart)= 0.03260877 RMS(Int)= 0.00067575 Iteration 2 RMS(Cart)= 0.00049946 RMS(Int)= 0.00047177 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00047177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.93984 0.00426 -0.01819 0.02576 0.00756 3.94740 R2 3.93986 0.00426 -0.01820 0.02575 0.00755 3.94741 R3 4.63438 0.00411 0.00263 0.03433 0.03696 4.67134 R4 4.63437 0.00411 0.00263 0.03433 0.03696 4.67133 R5 3.93985 0.00426 -0.01820 0.02575 0.00755 3.94741 R6 3.93985 0.00426 -0.01820 0.02575 0.00756 3.94741 R7 4.63438 0.00411 0.00263 0.03433 0.03696 4.67134 R8 4.63437 0.00411 0.00263 0.03433 0.03696 4.67133 A1 2.05492 0.00397 0.01640 0.02379 0.03982 2.09474 A2 1.92855 -0.00024 0.00040 -0.00360 -0.00401 1.92454 A3 1.92852 -0.00024 0.00040 -0.00360 -0.00401 1.92452 A4 1.92837 -0.00023 0.00042 -0.00356 -0.00395 1.92443 A5 1.92842 -0.00024 0.00041 -0.00357 -0.00397 1.92445 A6 1.65378 -0.00487 -0.02420 -0.01862 -0.04327 1.61052 A7 2.05493 0.00397 0.01640 0.02379 0.03982 2.09475 A8 1.92849 -0.00024 0.00041 -0.00358 -0.00398 1.92451 A9 1.92844 -0.00024 0.00041 -0.00357 -0.00397 1.92447 A10 1.92843 -0.00024 0.00041 -0.00357 -0.00398 1.92446 A11 1.92850 -0.00024 0.00039 -0.00359 -0.00400 1.92449 A12 1.65378 -0.00487 -0.02420 -0.01862 -0.04327 1.61052 A13 1.48781 0.00487 0.02420 0.01862 0.04327 1.53108 A14 1.48781 0.00487 0.02420 0.01862 0.04327 1.53108 D1 -1.98930 0.00250 0.01115 0.01317 0.02392 -1.96538 D2 1.98871 -0.00249 -0.01113 -0.01314 -0.02387 1.96484 D3 -0.00021 0.00000 -0.00001 -0.00001 -0.00001 -0.00023 D4 1.98932 -0.00250 -0.01115 -0.01318 -0.02392 1.96540 D5 -1.98868 0.00249 0.01113 0.01313 0.02386 -1.96482 D6 0.00021 0.00000 0.00001 0.00001 0.00001 0.00023 D7 -1.98876 0.00249 0.01114 0.01315 0.02389 -1.96488 D8 1.98924 -0.00250 -0.01114 -0.01316 -0.02390 1.96534 D9 0.00021 0.00000 0.00001 0.00001 0.00001 0.00023 D10 1.98880 -0.00250 -0.01114 -0.01316 -0.02390 1.96491 D11 -1.98919 0.00249 0.01114 0.01315 0.02388 -1.96531 D12 -0.00021 0.00000 -0.00001 -0.00001 -0.00001 -0.00023 Item Value Threshold Converged? Maximum Force 0.004869 0.000450 NO RMS Force 0.003051 0.000300 NO Maximum Displacement 0.069762 0.001800 NO RMS Displacement 0.032757 0.001200 NO Predicted change in Energy=-1.217297D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.236927 2.928059 -0.000552 2 13 0 1.185523 0.505734 0.000019 3 17 0 -1.975755 3.666861 1.808233 4 17 0 -1.974756 3.665830 -1.810174 5 17 0 1.923914 -0.232520 -1.809171 6 17 0 1.923780 -0.232582 1.809239 7 35 0 -1.285955 0.456579 -0.000006 8 35 0 1.234545 2.977211 0.000029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.425773 0.000000 3 Cl 2.088874 4.822451 0.000000 4 Cl 2.088882 4.821863 3.618407 0.000000 5 Cl 4.821958 2.088877 6.595316 5.513326 0.000000 6 Cl 4.822351 2.088879 5.514710 6.595176 3.618410 7 Br 2.471966 2.471967 3.748528 3.748393 3.748492 8 Br 2.471962 2.471963 3.748499 3.748419 3.748440 6 7 8 6 Cl 0.000000 7 Br 3.748428 0.000000 8 Br 3.748473 3.564619 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 -1.712886 0.000038 0.000002 2 13 0 1.712888 0.000033 0.000000 3 17 0 -2.757429 -1.808884 0.011316 4 17 0 -2.756591 1.809452 -0.011317 5 17 0 2.756735 1.809360 -0.011237 6 17 0 2.757281 -1.808981 0.011236 7 35 0 0.000000 -0.011362 -1.782275 8 35 0 0.000001 0.010876 1.782275 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5268584 0.3009326 0.2933268 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 753.0276747475 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= 679 LenP2D= 3990. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.79D-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= 0.709370 -0.704836 -0.000003 -0.000003 Ang= -89.63 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) = -2352.40604076 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3990. 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 -0.001966582 0.001965763 -0.000004555 2 13 0.001965750 -0.001966251 0.000001450 3 17 -0.000183338 0.000182861 0.002201821 4 17 -0.000183121 0.000183687 -0.002200508 5 17 0.000183047 -0.000183542 -0.002201193 6 17 0.000183612 -0.000183086 0.002201055 7 35 -0.001711874 -0.001712016 0.000000812 8 35 0.001712507 0.001712584 0.000001117 ------------------------------------------------------------------- Cartesian Forces: Max 0.002201821 RMS 0.001396991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002036107 RMS 0.001169870 Search for a local minimum. Step number 9 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -1.57D-03 DEPred=-1.22D-03 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.45D-01 DXNew= 1.9152D+00 4.3521D-01 Trust test= 1.29D+00 RLast= 1.45D-01 DXMaxT set to 1.14D+00 ITU= 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06523 0.10783 0.11574 0.16660 0.17088 Eigenvalues --- 0.17088 0.17088 0.19086 0.19086 0.19086 Eigenvalues --- 0.19086 0.19524 0.20255 0.20663 0.24317 Eigenvalues --- 1.20846 1.24569 1.32998 RFO step: Lambda=-1.16678256D-04 EMin= 6.52306578D-02 Quartic linear search produced a step of 0.50278. Iteration 1 RMS(Cart)= 0.01498969 RMS(Int)= 0.00018287 Iteration 2 RMS(Cart)= 0.00009740 RMS(Int)= 0.00015363 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00015363 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94740 0.00204 0.00380 0.00412 0.00792 3.95532 R2 3.94741 0.00204 0.00380 0.00412 0.00792 3.95533 R3 4.67134 0.00202 0.01858 0.01190 0.03048 4.70182 R4 4.67133 0.00202 0.01858 0.01190 0.03048 4.70181 R5 3.94741 0.00204 0.00380 0.00412 0.00792 3.95533 R6 3.94741 0.00204 0.00380 0.00412 0.00792 3.95533 R7 4.67134 0.00202 0.01858 0.01190 0.03048 4.70182 R8 4.67133 0.00202 0.01858 0.01190 0.03048 4.70181 A1 2.09474 0.00165 0.02002 0.00180 0.02175 2.11650 A2 1.92454 -0.00040 -0.00202 -0.00212 -0.00439 1.92014 A3 1.92452 -0.00039 -0.00201 -0.00212 -0.00438 1.92013 A4 1.92443 -0.00039 -0.00198 -0.00211 -0.00434 1.92008 A5 1.92445 -0.00039 -0.00199 -0.00211 -0.00436 1.92009 A6 1.61052 -0.00070 -0.02175 0.00802 -0.01388 1.59663 A7 2.09475 0.00165 0.02002 0.00180 0.02175 2.11650 A8 1.92451 -0.00039 -0.00200 -0.00212 -0.00437 1.92013 A9 1.92447 -0.00039 -0.00199 -0.00211 -0.00436 1.92011 A10 1.92446 -0.00039 -0.00200 -0.00211 -0.00436 1.92009 A11 1.92449 -0.00039 -0.00201 -0.00211 -0.00438 1.92012 A12 1.61052 -0.00070 -0.02175 0.00802 -0.01388 1.59663 A13 1.53108 0.00070 0.02175 -0.00802 0.01388 1.54496 A14 1.53108 0.00070 0.02175 -0.00802 0.01388 1.54496 D1 -1.96538 0.00080 0.01203 -0.00062 0.01124 -1.95414 D2 1.96484 -0.00079 -0.01200 0.00064 -0.01121 1.95363 D3 -0.00023 0.00000 -0.00001 0.00000 0.00000 -0.00023 D4 1.96540 -0.00080 -0.01203 0.00062 -0.01125 1.95415 D5 -1.96482 0.00079 0.01199 -0.00064 0.01120 -1.95362 D6 0.00023 0.00000 0.00001 0.00000 0.00000 0.00023 D7 -1.96488 0.00079 0.01201 -0.00063 0.01122 -1.95366 D8 1.96534 -0.00080 -0.01202 0.00063 -0.01123 1.95412 D9 0.00023 0.00000 0.00001 0.00000 0.00000 0.00023 D10 1.96491 -0.00080 -0.01201 0.00063 -0.01123 1.95368 D11 -1.96531 0.00079 0.01201 -0.00063 0.01121 -1.95410 D12 -0.00023 0.00000 -0.00001 0.00000 0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.002036 0.000450 NO RMS Force 0.001170 0.000300 NO Maximum Displacement 0.031523 0.001800 NO RMS Displacement 0.014995 0.001200 NO Predicted change in Energy=-2.450569D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.253609 2.944737 -0.000580 2 13 0 1.202201 0.489054 0.000024 3 17 0 -1.979916 3.671003 1.823137 4 17 0 -1.978943 3.670041 -1.825073 5 17 0 1.928090 -0.236718 -1.824058 6 17 0 1.927959 -0.236735 1.824153 7 35 0 -1.285685 0.456849 -0.000013 8 35 0 1.234272 2.976939 0.000025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.472950 0.000000 3 Cl 2.093067 4.855348 0.000000 4 Cl 2.093072 4.854825 3.648210 0.000000 5 Cl 4.854888 2.093068 6.621543 5.525185 0.000000 6 Cl 4.855284 2.093070 5.526473 6.621452 3.648211 7 Br 2.488095 2.488094 3.759870 3.759794 3.759857 8 Br 2.488090 2.488091 3.759850 3.759804 3.759821 6 7 8 6 Cl 0.000000 7 Br 3.759807 0.000000 8 Br 3.759833 3.563852 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 -1.736474 0.000048 0.000001 2 13 0 1.736475 0.000043 -0.000001 3 17 0 -2.763284 -1.823846 0.000498 4 17 0 -2.762545 1.824364 -0.000493 5 17 0 2.762640 1.824302 -0.000444 6 17 0 2.763189 -1.823909 0.000450 7 35 0 0.000000 -0.000707 -1.781929 8 35 0 0.000000 0.000231 1.781923 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5228482 0.2980005 0.2918472 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 749.6637029134 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= 679 LenP2D= 3984. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.10D-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 -0.002987 0.000000 -0.000004 Ang= -0.34 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) = -2352.40631127 A.U. after 9 cycles NFock= 9 Conv=0.60D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3984. 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 -0.000125310 0.000124888 -0.000001918 2 13 0.000124891 -0.000125144 0.000001629 3 17 0.000101416 -0.000101717 0.000274652 4 17 0.000100988 -0.000100816 -0.000273553 5 17 -0.000101552 0.000101025 -0.000274239 6 17 -0.000100962 0.000101312 0.000273945 7 35 -0.000373682 -0.000373685 -0.000000427 8 35 0.000374210 0.000374138 -0.000000090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000374210 RMS 0.000204567 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000500891 RMS 0.000256045 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 Update second derivatives using D2CorX and points 7 8 9 10 DE= -2.71D-04 DEPred=-2.45D-04 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 8.27D-02 DXNew= 1.9152D+00 2.4819D-01 Trust test= 1.10D+00 RLast= 8.27D-02 DXMaxT set to 1.14D+00 ITU= 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05884 0.10225 0.11574 0.16797 0.17088 Eigenvalues --- 0.17088 0.17088 0.18189 0.18963 0.18963 Eigenvalues --- 0.18963 0.18964 0.20387 0.20741 0.24819 Eigenvalues --- 1.21362 1.24453 1.32998 RFO step: Lambda=-9.94500050D-06 EMin= 5.88382276D-02 Quartic linear search produced a step of 0.08606. Iteration 1 RMS(Cart)= 0.00271720 RMS(Int)= 0.00000384 Iteration 2 RMS(Cart)= 0.00000365 RMS(Int)= 0.00000331 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000331 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95532 0.00017 0.00068 0.00034 0.00102 3.95634 R2 3.95533 0.00017 0.00068 0.00034 0.00102 3.95635 R3 4.70182 0.00015 0.00262 0.00100 0.00363 4.70544 R4 4.70181 0.00015 0.00262 0.00100 0.00363 4.70543 R5 3.95533 0.00017 0.00068 0.00034 0.00102 3.95635 R6 3.95533 0.00017 0.00068 0.00034 0.00102 3.95635 R7 4.70182 0.00015 0.00262 0.00100 0.00363 4.70544 R8 4.70181 0.00015 0.00262 0.00100 0.00363 4.70544 A1 2.11650 0.00050 0.00187 0.00131 0.00318 2.11968 A2 1.92014 -0.00025 -0.00038 -0.00100 -0.00138 1.91876 A3 1.92013 -0.00025 -0.00038 -0.00100 -0.00138 1.91875 A4 1.92008 -0.00025 -0.00037 -0.00099 -0.00137 1.91872 A5 1.92009 -0.00025 -0.00037 -0.00099 -0.00137 1.91872 A6 1.59663 0.00047 -0.00119 0.00305 0.00185 1.59848 A7 2.11650 0.00050 0.00187 0.00131 0.00318 2.11968 A8 1.92013 -0.00025 -0.00038 -0.00100 -0.00138 1.91875 A9 1.92011 -0.00025 -0.00038 -0.00099 -0.00137 1.91874 A10 1.92009 -0.00025 -0.00038 -0.00099 -0.00137 1.91872 A11 1.92012 -0.00025 -0.00038 -0.00099 -0.00137 1.91874 A12 1.59663 0.00047 -0.00119 0.00305 0.00185 1.59848 A13 1.54496 -0.00047 0.00119 -0.00305 -0.00185 1.54311 A14 1.54496 -0.00047 0.00119 -0.00305 -0.00185 1.54311 D1 -1.95414 0.00012 0.00097 0.00002 0.00099 -1.95316 D2 1.95363 -0.00012 -0.00096 -0.00001 -0.00097 1.95266 D3 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 D4 1.95415 -0.00012 -0.00097 -0.00003 -0.00099 1.95316 D5 -1.95362 0.00012 0.00096 0.00001 0.00097 -1.95265 D6 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D7 -1.95366 0.00012 0.00097 0.00001 0.00098 -1.95268 D8 1.95412 -0.00012 -0.00097 -0.00002 -0.00098 1.95314 D9 0.00023 0.00000 0.00000 0.00000 0.00000 0.00023 D10 1.95368 -0.00012 -0.00097 -0.00002 -0.00098 1.95270 D11 -1.95410 0.00012 0.00097 0.00001 0.00098 -1.95312 D12 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00023 Item Value Threshold Converged? Maximum Force 0.000501 0.000450 NO RMS Force 0.000256 0.000300 YES Maximum Displacement 0.003983 0.001800 NO RMS Displacement 0.002719 0.001200 NO Predicted change in Energy=-6.592317D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.253389 2.944518 -0.000586 2 13 0 1.201982 0.489274 0.000027 3 17 0 -1.977826 3.668905 1.825240 4 17 0 -1.976862 3.667967 -1.827172 5 17 0 1.926002 -0.234639 -1.826155 6 17 0 1.925876 -0.234643 1.826259 7 35 0 -1.287792 0.454742 -0.000019 8 35 0 1.236380 2.979047 0.000022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.472329 0.000000 3 Cl 2.093607 4.853106 0.000000 4 Cl 2.093611 4.852607 3.652413 0.000000 5 Cl 4.852655 2.093608 6.618929 5.519301 0.000000 6 Cl 4.853056 2.093609 5.520560 6.618859 3.652413 7 Br 2.490014 2.490013 3.760129 3.760070 3.760118 8 Br 2.490009 2.490011 3.760113 3.760076 3.760090 6 7 8 6 Cl 0.000000 7 Br 3.760080 0.000000 8 Br 3.760100 3.569812 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 -1.736164 0.000048 0.000001 2 13 0 1.736165 0.000045 0.000000 3 17 0 -2.760317 -1.825958 0.000415 4 17 0 -2.759613 1.826454 -0.000412 5 17 0 2.759687 1.826407 -0.000374 6 17 0 2.760243 -1.826007 0.000379 7 35 0 0.000000 -0.000627 -1.784908 8 35 0 0.000000 0.000158 1.784904 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5213645 0.2982227 0.2919582 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 749.5544788542 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= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.09D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000021 0.000000 -0.000002 Ang= 0.00 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) = -2352.40632026 A.U. after 7 cycles NFock= 7 Conv=0.55D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. 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 -0.000023915 0.000023452 -0.000001269 2 13 0.000023467 -0.000023771 0.000001430 3 17 0.000121098 -0.000121307 0.000045129 4 17 0.000120653 -0.000120507 -0.000044237 5 17 -0.000121129 0.000120733 -0.000044786 6 17 -0.000120679 0.000120971 0.000044564 7 35 -0.000013404 -0.000013378 -0.000000545 8 35 0.000013909 0.000013807 -0.000000287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000121307 RMS 0.000072994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000329586 RMS 0.000150476 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 7 8 9 10 11 DE= -8.99D-06 DEPred=-6.59D-06 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 1.07D-02 DXNew= 1.9152D+00 3.1955D-02 Trust test= 1.36D+00 RLast= 1.07D-02 DXMaxT set to 1.14D+00 ITU= 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.05298 0.10561 0.11574 0.14219 0.16795 Eigenvalues --- 0.17088 0.17088 0.17088 0.18973 0.18973 Eigenvalues --- 0.18973 0.18973 0.20384 0.20741 0.22546 Eigenvalues --- 1.21353 1.24495 1.32998 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-2.09010534D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.54763 -0.54763 Iteration 1 RMS(Cart)= 0.00308516 RMS(Int)= 0.00000203 Iteration 2 RMS(Cart)= 0.00000238 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95634 -0.00004 0.00056 -0.00044 0.00012 3.95646 R2 3.95635 -0.00004 0.00056 -0.00044 0.00012 3.95647 R3 4.70544 -0.00010 0.00199 -0.00131 0.00068 4.70612 R4 4.70543 -0.00010 0.00199 -0.00131 0.00068 4.70611 R5 3.95635 -0.00004 0.00056 -0.00044 0.00012 3.95646 R6 3.95635 -0.00004 0.00056 -0.00044 0.00012 3.95647 R7 4.70544 -0.00010 0.00199 -0.00131 0.00068 4.70612 R8 4.70544 -0.00010 0.00199 -0.00131 0.00068 4.70612 A1 2.11968 0.00033 0.00174 0.00158 0.00333 2.12300 A2 1.91876 -0.00015 -0.00076 -0.00063 -0.00138 1.91738 A3 1.91875 -0.00015 -0.00075 -0.00062 -0.00138 1.91738 A4 1.91872 -0.00015 -0.00075 -0.00062 -0.00137 1.91735 A5 1.91872 -0.00015 -0.00075 -0.00062 -0.00137 1.91736 A6 1.59848 0.00025 0.00101 0.00059 0.00160 1.60008 A7 2.11968 0.00033 0.00174 0.00158 0.00333 2.12301 A8 1.91875 -0.00015 -0.00076 -0.00063 -0.00138 1.91737 A9 1.91874 -0.00015 -0.00075 -0.00062 -0.00137 1.91736 A10 1.91872 -0.00015 -0.00075 -0.00062 -0.00137 1.91736 A11 1.91874 -0.00015 -0.00075 -0.00062 -0.00137 1.91737 A12 1.59848 0.00025 0.00101 0.00059 0.00160 1.60008 A13 1.54311 -0.00025 -0.00101 -0.00059 -0.00160 1.54151 A14 1.54311 -0.00025 -0.00101 -0.00059 -0.00160 1.54151 D1 -1.95316 0.00009 0.00054 0.00055 0.00109 -1.95206 D2 1.95266 -0.00009 -0.00053 -0.00054 -0.00107 1.95159 D3 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00022 D4 1.95316 -0.00009 -0.00054 -0.00055 -0.00109 1.95207 D5 -1.95265 0.00009 0.00053 0.00054 0.00107 -1.95159 D6 0.00023 0.00000 0.00000 0.00000 0.00000 0.00022 D7 -1.95268 0.00009 0.00053 0.00054 0.00108 -1.95161 D8 1.95314 -0.00009 -0.00054 -0.00055 -0.00108 1.95205 D9 0.00023 0.00000 0.00000 0.00000 0.00000 0.00022 D10 1.95270 -0.00009 -0.00054 -0.00054 -0.00108 1.95162 D11 -1.95312 0.00009 0.00053 0.00054 0.00108 -1.95204 D12 -0.00023 0.00000 0.00000 0.00000 0.00000 -0.00022 Item Value Threshold Converged? Maximum Force 0.000330 0.000450 YES RMS Force 0.000150 0.000300 YES Maximum Displacement 0.005627 0.001800 NO RMS Displacement 0.003086 0.001200 NO Predicted change in Energy=-2.986747D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.252555 2.943685 -0.000595 2 13 0 1.201148 0.490108 0.000032 3 17 0 -1.974859 3.665928 1.826999 4 17 0 -1.973908 3.665022 -1.828924 5 17 0 1.923037 -0.231687 -1.827903 6 17 0 1.922917 -0.231674 1.828020 7 35 0 -1.288956 0.453578 -0.000028 8 35 0 1.237545 2.980213 0.000017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.469971 0.000000 3 Cl 2.093670 4.848779 0.000000 4 Cl 2.093672 4.848312 3.655923 0.000000 5 Cl 4.848343 2.093671 6.613871 5.510945 0.000000 6 Cl 4.848748 2.093671 5.512164 6.613828 3.655923 7 Br 2.490373 2.490372 3.758680 3.758642 3.758672 8 Br 2.490368 2.490370 3.758671 3.758646 3.758655 6 7 8 6 Cl 0.000000 7 Br 3.758651 0.000000 8 Br 3.758663 3.573107 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 -1.734985 0.000048 0.000001 2 13 0 1.734986 0.000046 0.000000 3 17 0 -2.756105 -1.827728 0.000263 4 17 0 -2.755449 1.828194 -0.000261 5 17 0 2.755496 1.828164 -0.000238 6 17 0 2.756059 -1.827759 0.000242 7 35 0 0.000000 -0.000479 -1.786555 8 35 0 -0.000001 0.000021 1.786552 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5203845 0.2986731 0.2923845 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 749.7234672606 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= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.06D-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 -0.000040 0.000000 -0.000002 Ang= 0.00 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) = -2352.40632422 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. 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 0.000038221 -0.000038717 -0.000000523 2 13 -0.000038693 0.000038343 0.000001121 3 17 0.000068491 -0.000068593 -0.000032657 4 17 0.000068129 -0.000068025 0.000033223 5 17 -0.000068427 0.000068206 0.000032888 6 17 -0.000068192 0.000068394 -0.000033001 7 35 0.000105145 0.000105179 -0.000000606 8 35 -0.000104674 -0.000104787 -0.000000444 ------------------------------------------------------------------- Cartesian Forces: Max 0.000105179 RMS 0.000061797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139713 RMS 0.000076618 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 7 8 9 10 11 12 DE= -3.96D-06 DEPred=-2.99D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 7.66D-03 DXNew= 1.9152D+00 2.2991D-02 Trust test= 1.32D+00 RLast= 7.66D-03 DXMaxT set to 1.14D+00 ITU= 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.05413 0.08592 0.11574 0.13130 0.16793 Eigenvalues --- 0.17088 0.17088 0.17088 0.18981 0.18981 Eigenvalues --- 0.18981 0.18981 0.20383 0.20407 0.20742 Eigenvalues --- 1.21337 1.24522 1.32998 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-6.19601127D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.30103 -2.00283 0.70181 Iteration 1 RMS(Cart)= 0.00240457 RMS(Int)= 0.00000072 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000026 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95646 -0.00008 -0.00056 0.00020 -0.00036 3.95610 R2 3.95647 -0.00008 -0.00056 0.00020 -0.00037 3.95610 R3 4.70612 -0.00014 -0.00166 -0.00025 -0.00191 4.70421 R4 4.70611 -0.00014 -0.00166 -0.00025 -0.00191 4.70420 R5 3.95646 -0.00008 -0.00056 0.00020 -0.00036 3.95610 R6 3.95647 -0.00008 -0.00056 0.00020 -0.00037 3.95610 R7 4.70612 -0.00014 -0.00166 -0.00025 -0.00191 4.70421 R8 4.70612 -0.00014 -0.00166 -0.00025 -0.00191 4.70421 A1 2.12300 0.00013 0.00210 -0.00017 0.00193 2.12493 A2 1.91738 -0.00006 -0.00083 0.00002 -0.00081 1.91657 A3 1.91738 -0.00006 -0.00083 0.00002 -0.00081 1.91657 A4 1.91735 -0.00006 -0.00082 0.00002 -0.00080 1.91655 A5 1.91736 -0.00006 -0.00082 0.00002 -0.00080 1.91655 A6 1.60008 0.00008 0.00079 0.00020 0.00099 1.60107 A7 2.12301 0.00013 0.00210 -0.00017 0.00193 2.12493 A8 1.91737 -0.00006 -0.00083 0.00002 -0.00081 1.91656 A9 1.91736 -0.00006 -0.00082 0.00002 -0.00081 1.91656 A10 1.91736 -0.00006 -0.00082 0.00002 -0.00080 1.91656 A11 1.91737 -0.00006 -0.00082 0.00002 -0.00081 1.91656 A12 1.60008 0.00008 0.00079 0.00020 0.00099 1.60107 A13 1.54151 -0.00008 -0.00079 -0.00020 -0.00099 1.54052 A14 1.54151 -0.00008 -0.00079 -0.00020 -0.00099 1.54053 D1 -1.95206 0.00004 0.00073 -0.00010 0.00063 -1.95144 D2 1.95159 -0.00004 -0.00071 0.00011 -0.00060 1.95099 D3 -0.00022 0.00000 0.00000 0.00000 0.00001 -0.00021 D4 1.95207 -0.00004 -0.00073 0.00010 -0.00063 1.95144 D5 -1.95159 0.00004 0.00071 -0.00011 0.00060 -1.95099 D6 0.00022 0.00000 0.00000 0.00000 -0.00001 0.00021 D7 -1.95161 0.00004 0.00071 -0.00010 0.00061 -1.95100 D8 1.95205 -0.00004 -0.00072 0.00010 -0.00062 1.95143 D9 0.00022 0.00000 0.00000 0.00000 -0.00001 0.00021 D10 1.95162 -0.00004 -0.00072 0.00010 -0.00062 1.95100 D11 -1.95204 0.00004 0.00072 -0.00010 0.00062 -1.95143 D12 -0.00022 0.00000 0.00000 0.00000 0.00001 -0.00021 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.004629 0.001800 NO RMS Displacement 0.002405 0.001200 NO Predicted change in Energy=-8.224522D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.251435 2.942564 -0.000602 2 13 0 1.200028 0.491229 0.000036 3 17 0 -1.972418 3.663478 1.827817 4 17 0 -1.971484 3.662606 -1.829733 5 17 0 1.920603 -0.229264 -1.828710 6 17 0 1.920485 -0.229232 1.828841 7 35 0 -1.289047 0.453487 -0.000040 8 35 0 1.237637 2.980304 0.000008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.466801 0.000000 3 Cl 2.093477 4.844415 0.000000 4 Cl 2.093479 4.843983 3.657551 0.000000 5 Cl 4.843996 2.093478 6.609027 5.504088 0.000000 6 Cl 4.844401 2.093478 5.505259 6.609008 3.657551 7 Br 2.489362 2.489361 3.756607 3.756586 3.756599 8 Br 2.489357 2.489359 3.756603 3.756586 3.756591 6 7 8 6 Cl 0.000000 7 Br 3.756594 0.000000 8 Br 3.756599 3.573364 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 -1.733401 0.000047 0.000001 2 13 0 1.733401 0.000045 0.000001 3 17 0 -2.752640 -1.828559 0.000114 4 17 0 -2.752034 1.828991 -0.000113 5 17 0 2.752054 1.828978 -0.000103 6 17 0 2.752620 -1.828572 0.000106 7 35 0 0.000000 -0.000329 -1.786683 8 35 0 -0.000001 -0.000112 1.786681 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201226 0.2991205 0.2928715 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 750.0246934207 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= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.03D-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 -0.000039 0.000000 -0.000002 Ang= 0.00 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) = -2352.40632551 A.U. after 7 cycles NFock= 7 Conv=0.32D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. 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 0.000001393 -0.000001869 0.000000032 2 13 -0.000001840 0.000001502 0.000000754 3 17 -0.000000167 0.000000143 0.000001416 4 17 -0.000000411 0.000000462 -0.000001138 5 17 0.000000298 -0.000000374 -0.000001270 6 17 0.000000306 -0.000000209 0.000001284 7 35 0.000004045 0.000004070 -0.000000576 8 35 -0.000003624 -0.000003726 -0.000000501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004070 RMS 0.000001820 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000002921 RMS 0.000001446 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 7 8 9 10 11 12 13 DE= -1.29D-06 DEPred=-8.22D-07 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 5.89D-03 DXNew= 1.9152D+00 1.7670D-02 Trust test= 1.56D+00 RLast= 5.89D-03 DXMaxT set to 1.14D+00 ITU= 1 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.05546 0.07111 0.11574 0.12617 0.16793 Eigenvalues --- 0.17088 0.17088 0.17088 0.18986 0.18986 Eigenvalues --- 0.18986 0.18986 0.19054 0.20382 0.20742 Eigenvalues --- 1.21316 1.24531 1.32998 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.00761 -0.01316 0.00358 0.00197 Iteration 1 RMS(Cart)= 0.00001496 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95610 0.00000 -0.00001 0.00001 0.00001 3.95611 R2 3.95610 0.00000 -0.00001 0.00001 0.00001 3.95611 R3 4.70421 0.00000 -0.00003 0.00000 -0.00003 4.70418 R4 4.70420 0.00000 -0.00003 0.00000 -0.00003 4.70417 R5 3.95610 0.00000 -0.00001 0.00001 0.00001 3.95611 R6 3.95610 0.00000 -0.00001 0.00001 0.00001 3.95611 R7 4.70421 0.00000 -0.00003 0.00000 -0.00003 4.70418 R8 4.70421 0.00000 -0.00003 0.00000 -0.00003 4.70418 A1 2.12493 0.00000 -0.00001 0.00001 0.00000 2.12494 A2 1.91657 0.00000 0.00000 0.00000 0.00000 1.91657 A3 1.91657 0.00000 0.00000 0.00000 0.00000 1.91657 A4 1.91655 0.00000 0.00000 0.00000 0.00000 1.91655 A5 1.91655 0.00000 0.00000 0.00000 0.00000 1.91656 A6 1.60107 0.00000 -0.00001 -0.00002 -0.00002 1.60105 A7 2.12493 0.00000 -0.00001 0.00001 0.00000 2.12494 A8 1.91656 0.00000 0.00000 0.00000 0.00000 1.91656 A9 1.91656 0.00000 0.00000 0.00000 0.00000 1.91656 A10 1.91656 0.00000 0.00000 0.00000 0.00000 1.91656 A11 1.91656 0.00000 0.00000 0.00000 0.00000 1.91656 A12 1.60107 0.00000 -0.00001 -0.00002 -0.00002 1.60105 A13 1.54052 0.00000 0.00001 0.00002 0.00002 1.54055 A14 1.54053 0.00000 0.00001 0.00002 0.00002 1.54055 D1 -1.95144 0.00000 0.00000 0.00001 0.00001 -1.95143 D2 1.95099 0.00000 0.00000 0.00000 0.00000 1.95099 D3 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 D4 1.95144 0.00000 0.00000 -0.00001 -0.00001 1.95143 D5 -1.95099 0.00000 0.00000 0.00000 0.00000 -1.95099 D6 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D7 -1.95100 0.00000 0.00000 0.00001 0.00000 -1.95099 D8 1.95143 0.00000 0.00000 -0.00001 -0.00001 1.95142 D9 0.00021 0.00000 0.00000 0.00000 0.00000 0.00021 D10 1.95100 0.00000 0.00000 -0.00001 0.00000 1.95100 D11 -1.95143 0.00000 0.00000 0.00001 0.00001 -1.95142 D12 -0.00021 0.00000 0.00000 0.00000 0.00000 -0.00021 Item Value Threshold Converged? Maximum Force 0.000003 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000039 0.001800 YES RMS Displacement 0.000015 0.001200 YES Predicted change in Energy=-2.764921D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.0935 -DE/DX = 0.0 ! ! R2 R(1,4) 2.0935 -DE/DX = 0.0 ! ! R3 R(1,7) 2.4894 -DE/DX = 0.0 ! ! R4 R(1,8) 2.4894 -DE/DX = 0.0 ! ! R5 R(2,5) 2.0935 -DE/DX = 0.0 ! ! R6 R(2,6) 2.0935 -DE/DX = 0.0 ! ! R7 R(2,7) 2.4894 -DE/DX = 0.0 ! ! R8 R(2,8) 2.4894 -DE/DX = 0.0 ! ! A1 A(3,1,4) 121.7496 -DE/DX = 0.0 ! ! A2 A(3,1,7) 109.8112 -DE/DX = 0.0 ! ! A3 A(3,1,8) 109.8112 -DE/DX = 0.0 ! ! A4 A(4,1,7) 109.8102 -DE/DX = 0.0 ! ! A5 A(4,1,8) 109.8104 -DE/DX = 0.0 ! ! A6 A(7,1,8) 91.7344 -DE/DX = 0.0 ! ! A7 A(5,2,6) 121.7496 -DE/DX = 0.0 ! ! A8 A(5,2,7) 109.8108 -DE/DX = 0.0 ! ! A9 A(5,2,8) 109.8106 -DE/DX = 0.0 ! ! A10 A(6,2,7) 109.8107 -DE/DX = 0.0 ! ! A11 A(6,2,8) 109.8109 -DE/DX = 0.0 ! ! A12 A(7,2,8) 91.7344 -DE/DX = 0.0 ! ! A13 A(1,7,2) 88.2656 -DE/DX = 0.0 ! ! A14 A(1,8,2) 88.2657 -DE/DX = 0.0 ! ! D1 D(3,1,7,2) -111.809 -DE/DX = 0.0 ! ! D2 D(4,1,7,2) 111.7835 -DE/DX = 0.0 ! ! D3 D(8,1,7,2) -0.0123 -DE/DX = 0.0 ! ! D4 D(3,1,8,2) 111.8091 -DE/DX = 0.0 ! ! D5 D(4,1,8,2) -111.7833 -DE/DX = 0.0 ! ! D6 D(7,1,8,2) 0.0123 -DE/DX = 0.0 ! ! D7 D(5,2,7,1) -111.7838 -DE/DX = 0.0 ! ! D8 D(6,2,7,1) 111.8087 -DE/DX = 0.0 ! ! D9 D(8,2,7,1) 0.0123 -DE/DX = 0.0 ! ! D10 D(5,2,8,1) 111.784 -DE/DX = 0.0 ! ! D11 D(6,2,8,1) -111.8085 -DE/DX = 0.0 ! ! D12 D(7,2,8,1) -0.0123 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.251435 2.942564 -0.000602 2 13 0 1.200028 0.491229 0.000036 3 17 0 -1.972418 3.663478 1.827817 4 17 0 -1.971484 3.662606 -1.829733 5 17 0 1.920603 -0.229264 -1.828710 6 17 0 1.920485 -0.229232 1.828841 7 35 0 -1.289047 0.453487 -0.000040 8 35 0 1.237637 2.980304 0.000008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.466801 0.000000 3 Cl 2.093477 4.844415 0.000000 4 Cl 2.093479 4.843983 3.657551 0.000000 5 Cl 4.843996 2.093478 6.609027 5.504088 0.000000 6 Cl 4.844401 2.093478 5.505259 6.609008 3.657551 7 Br 2.489362 2.489361 3.756607 3.756586 3.756599 8 Br 2.489357 2.489359 3.756603 3.756586 3.756591 6 7 8 6 Cl 0.000000 7 Br 3.756594 0.000000 8 Br 3.756599 3.573364 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 -1.733401 0.000047 0.000001 2 13 0 1.733401 0.000045 0.000001 3 17 0 -2.752640 -1.828559 0.000114 4 17 0 -2.752034 1.828991 -0.000113 5 17 0 2.752054 1.828978 -0.000103 6 17 0 2.752620 -1.828572 0.000106 7 35 0 0.000000 -0.000329 -1.786683 8 35 0 -0.000001 -0.000112 1.786681 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201226 0.2991205 0.2928715 ********************************************************************** 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 -- -101.53735-101.53734-101.53733-101.53733 -56.15907 Alpha occ. eigenvalues -- -56.15907 -9.47113 -9.47111 -9.47109 -9.47109 Alpha occ. eigenvalues -- -7.23077 -7.23077 -7.23075 -7.23075 -7.22606 Alpha occ. eigenvalues -- -7.22605 -7.22603 -7.22603 -7.22587 -7.22585 Alpha occ. eigenvalues -- -7.22585 -7.22584 -4.24816 -4.24815 -2.80226 Alpha occ. eigenvalues -- -2.80226 -2.80143 -2.80143 -2.79926 -2.79925 Alpha occ. eigenvalues -- -0.85443 -0.84201 -0.83147 -0.83134 -0.83025 Alpha occ. eigenvalues -- -0.82361 -0.49395 -0.48452 -0.43059 -0.42575 Alpha occ. eigenvalues -- -0.41812 -0.40559 -0.40316 -0.38053 -0.37062 Alpha occ. eigenvalues -- -0.36916 -0.35834 -0.35662 -0.35471 -0.34942 Alpha occ. eigenvalues -- -0.34690 -0.34239 -0.33789 -0.33500 Alpha virt. eigenvalues -- -0.06868 -0.06248 -0.03017 0.01474 0.01664 Alpha virt. eigenvalues -- 0.02758 0.02919 0.04714 0.08946 0.11973 Alpha virt. eigenvalues -- 0.13534 0.14951 0.16251 0.17930 0.18188 Alpha virt. eigenvalues -- 0.21437 0.32016 0.32840 0.32973 0.33801 Alpha virt. eigenvalues -- 0.34031 0.34117 0.34781 0.41250 0.43198 Alpha virt. eigenvalues -- 0.43428 0.43575 0.45081 0.45511 0.46128 Alpha virt. eigenvalues -- 0.48470 0.50127 0.50686 0.53933 0.55140 Alpha virt. eigenvalues -- 0.55991 0.57299 0.59707 0.60596 0.61071 Alpha virt. eigenvalues -- 0.61897 0.62567 0.62890 0.64003 0.67432 Alpha virt. eigenvalues -- 0.68132 0.68425 0.79571 0.84946 0.85003 Alpha virt. eigenvalues -- 0.85079 0.85220 0.85303 0.85404 0.85561 Alpha virt. eigenvalues -- 0.86536 0.89332 0.90276 0.91714 0.92674 Alpha virt. eigenvalues -- 0.94962 0.95380 0.98987 1.01984 1.20465 Alpha virt. eigenvalues -- 1.21259 1.27167 1.27696 19.05614 19.81302 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.303476 -0.036926 0.412314 0.412311 -0.004221 -0.004220 2 Al -0.036926 11.303476 -0.004220 -0.004221 0.412311 0.412314 3 Cl 0.412314 -0.004220 16.828135 -0.017307 -0.000001 0.000047 4 Cl 0.412311 -0.004221 -0.017307 16.828143 0.000048 -0.000001 5 Cl -0.004221 0.412311 -0.000001 0.000048 16.828141 -0.017307 6 Cl -0.004220 0.412314 0.000047 -0.000001 -0.017307 16.828137 7 Br 0.213337 0.213337 -0.017816 -0.017818 -0.017817 -0.017816 8 Br 0.213337 0.213337 -0.017816 -0.017818 -0.017817 -0.017816 7 8 1 Al 0.213337 0.213337 2 Al 0.213337 0.213337 3 Cl -0.017816 -0.017816 4 Cl -0.017818 -0.017818 5 Cl -0.017817 -0.017817 6 Cl -0.017816 -0.017816 7 Br 6.815820 -0.047307 8 Br -0.047307 6.815817 Mulliken charges: 1 1 Al 0.490591 2 Al 0.490592 3 Cl -0.183336 4 Cl -0.183337 5 Cl -0.183336 6 Cl -0.183337 7 Br -0.123919 8 Br -0.123917 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.490591 2 Al 0.490592 3 Cl -0.183336 4 Cl -0.183337 5 Cl -0.183336 6 Cl -0.183337 7 Br -0.123919 8 Br -0.123917 Electronic spatial extent (au): = 3338.6170 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0004 Z= 0.0000 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.7093 YY= -114.1695 ZZ= -104.1849 XY= 0.0001 XZ= 0.0000 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3547 YY= -2.8149 ZZ= 7.1697 XY= 0.0001 XZ= 0.0000 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0183 ZZZ= 0.0000 XYY= 0.0000 XXY= -0.0028 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0051 YYZ= 0.0000 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2991.3805 YYYY= -1154.9609 ZZZZ= -708.6035 XXXY= 0.0005 XXXZ= -0.0001 YYYX= 0.0005 YYYZ= 0.0118 ZZZX= 0.0000 ZZZY= 0.0142 XXYY= -710.2047 XXZZ= -580.3464 YYZZ= -317.4740 XXYZ= 0.0077 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.500246934207D+02 E-N=-7.084724442338D+03 KE= 2.329846170905D+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_4_OPT\\0,1\Al,-1.2514345047,2.9425643915,-0.0006 015621\Al,1.2000278501,0.4912291574,0.0000360192\Cl,-1.97241765,3.6634 77709,1.8278170136\Cl,-1.9714837336,3.6626055528,-1.8297334702\Cl,1.92 06028456,-0.2292640737,-1.8287099488\Cl,1.920484756,-0.2292322672,1.82 88408629\Br,-1.2890467529,0.4534870013,-0.0000396926\Br,1.2376367095,2 .9803039888,0.000007648\\Version=ES64L-G09RevD.01\State=1-A\HF=-2352.4 063255\RMSD=3.177e-09\RMSF=1.820e-06\Dipole=0.0000052,0.0000035,0.0001 657\Quadrupole=1.0461889,1.0466469,-2.0928357,4.2840591,-0.0001131,0.0 002642\PG=C01 [X(Al2Br2Cl4)]\\@ CHARLIE BROWN.."I CAN'T GET THAT STUPID KITE IN THE AIR... I CAN'T... I C A N N O T..." LUCY.."OH COME NOW CHARLIE BROWN...THAT'S NO WAY TO TALK... THE TROUBLE WITH YOU IS YOU DON'T BELIEVE IN YOURSELF... YOU DON'T BELIEVE IN YOUR OWN ABILITIES... YOU'VE GOT TO SAY TO YOURSELF...'I BELIEVE I CAN FLY THIS KITE.'... GO AHEAD SAY IT...." CHARLIE BROWN.."I BELIEVE THAT I CAN FLY THIS STUPID KITE.....I BELIEVE THAT I CAN FLY THIS KITE........ I A C T U A L L Y B E L I E V E T H A T I C A N ******" LUCY.."I'LL BET YOU TEN-TO-ONE YOU'RE WRONG......." SCHULZ Job cpu time: 0 days 0 hours 13 minutes 56.5 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Wed Mar 4 17:31:27 2015.