Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/89455/Gau-5549.inp" -scrdir="/home/scan-user-1/run/89455/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 5550. 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 6-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6647553.cx1b/rwf ----------------------------------------------------- # opt b3lyp/gen geom=connectivity gfinput pseudo=read ----------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- Isomer 2 Optimisation --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.25993 0.43171 0.21948 Al 2.80311 1.9749 0.21948 Cl 0.34644 -0.48239 2.04911 Cl 0.34578 -0.48268 -1.60969 Cl 1.25988 1.9749 0.21921 Cl 2.80317 0.43171 0.21948 Br 3.77792 2.95058 2.17137 Br 3.77831 2.94973 -1.73265 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(1,5) 1.5432 estimate D2E/DX2 ! ! R4 R(1,6) 1.5432 estimate D2E/DX2 ! ! R5 R(2,5) 1.5432 estimate D2E/DX2 ! ! R6 R(2,6) 1.5432 estimate D2E/DX2 ! ! R7 R(2,7) 2.39 estimate D2E/DX2 ! ! R8 R(2,8) 2.39 estimate D2E/DX2 ! ! A1 A(3,1,4) 109.5109 estimate D2E/DX2 ! ! A2 A(3,1,5) 114.0925 estimate D2E/DX2 ! ! A3 A(3,1,6) 114.0671 estimate D2E/DX2 ! ! A4 A(4,1,5) 114.0826 estimate D2E/DX2 ! ! A5 A(4,1,6) 114.0856 estimate D2E/DX2 ! ! A6 A(5,1,6) 90.0016 estimate D2E/DX2 ! ! A7 A(5,2,6) 90.0022 estimate D2E/DX2 ! ! A8 A(5,2,7) 114.0802 estimate D2E/DX2 ! ! A9 A(5,2,8) 114.0724 estimate D2E/DX2 ! ! A10 A(6,2,7) 114.093 estimate D2E/DX2 ! ! A11 A(6,2,8) 114.0706 estimate D2E/DX2 ! ! A12 A(7,2,8) 109.5196 estimate D2E/DX2 ! ! A13 A(1,5,2) 89.9985 estimate D2E/DX2 ! ! A14 A(1,6,2) 89.9977 estimate D2E/DX2 ! ! D1 D(3,1,5,2) 116.5243 estimate D2E/DX2 ! ! D2 D(4,1,5,2) -116.5628 estimate D2E/DX2 ! ! D3 D(6,1,5,2) -0.01 estimate D2E/DX2 ! ! D4 D(3,1,6,2) -116.547 estimate D2E/DX2 ! ! D5 D(4,1,6,2) 116.5601 estimate D2E/DX2 ! ! D6 D(5,1,6,2) 0.01 estimate D2E/DX2 ! ! D7 D(6,2,5,1) 0.01 estimate D2E/DX2 ! ! D8 D(7,2,5,1) -116.5508 estimate D2E/DX2 ! ! D9 D(8,2,5,1) 116.544 estimate D2E/DX2 ! ! D10 D(5,2,6,1) -0.01 estimate D2E/DX2 ! ! D11 D(7,2,6,1) 116.5393 estimate D2E/DX2 ! ! D12 D(8,2,6,1) -116.5456 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.259926 0.431710 0.219476 2 13 0 2.803112 1.974900 0.219476 3 17 0 0.346441 -0.482389 2.049112 4 17 0 0.345781 -0.482676 -1.609687 5 17 0 1.259883 1.974897 0.219206 6 17 0 2.803173 0.431710 0.219476 7 35 0 3.777924 2.950584 2.171368 8 35 0 3.778310 2.949728 -1.732651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.182397 0.000000 3 Cl 2.240000 3.926967 0.000000 4 Cl 2.240000 3.927339 3.658799 0.000000 5 Cl 1.543187 1.543229 3.197059 3.196888 0.000000 6 Cl 1.543247 1.543190 3.196667 3.196985 2.182469 7 Br 4.061394 2.390000 4.855442 6.153312 3.332181 8 Br 4.061215 2.390000 6.152957 4.855798 3.332044 6 7 8 6 Cl 0.000000 7 Br 3.332379 0.000000 8 Br 3.331982 3.904020 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 1.651362 0.000080 0.000143 2 13 0 -0.531035 0.000013 -0.000061 3 17 0 2.943603 1.829755 -0.000420 4 17 0 2.944385 -1.829044 0.000348 5 17 0 0.560091 -0.000074 1.091268 6 17 0 0.560225 -0.000104 -1.091201 7 35 0 -1.910303 1.951863 0.000156 8 35 0 -1.909852 -1.952157 -0.000185 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5500701 0.3698421 0.2385367 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 1003.9588030945 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 707 LenP2D= 4507. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.04D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2351.17228561 A.U. after 14 cycles NFock= 14 Conv=0.60D-08 -V/T= 2.0057 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.62135-101.62133-101.52320-101.52319 -56.14038 Alpha occ. eigenvalues -- -56.13562 -9.61153 -9.61147 -9.45517 -9.45516 Alpha occ. eigenvalues -- -7.36495 -7.36494 -7.36450 -7.36439 -7.35854 Alpha occ. eigenvalues -- -7.35848 -7.21482 -7.21481 -7.21033 -7.21031 Alpha occ. eigenvalues -- -7.21020 -7.21018 -4.30075 -4.29942 -2.86091 Alpha occ. eigenvalues -- -2.85764 -2.85607 -2.85295 -2.83643 -2.83547 Alpha occ. eigenvalues -- -1.19051 -1.03446 -0.82008 -0.81068 -0.77248 Alpha occ. eigenvalues -- -0.76176 -0.68108 -0.67142 -0.64738 -0.61943 Alpha occ. eigenvalues -- -0.53106 -0.47296 -0.41951 -0.38665 -0.38314 Alpha occ. eigenvalues -- -0.35160 -0.34496 -0.34077 -0.33111 -0.32175 Alpha occ. eigenvalues -- -0.32070 -0.31769 -0.30777 -0.29868 Alpha virt. eigenvalues -- -0.06351 -0.00706 -0.00466 -0.00310 0.01734 Alpha virt. eigenvalues -- 0.02582 0.04052 0.04964 0.06332 0.07362 Alpha virt. eigenvalues -- 0.10009 0.13836 0.15558 0.15816 0.17127 Alpha virt. eigenvalues -- 0.20536 0.22679 0.24422 0.24514 0.26866 Alpha virt. eigenvalues -- 0.27357 0.27391 0.36998 0.37072 0.39320 Alpha virt. eigenvalues -- 0.41059 0.41470 0.42446 0.46776 0.47151 Alpha virt. eigenvalues -- 0.48468 0.51939 0.55148 0.55570 0.56324 Alpha virt. eigenvalues -- 0.56825 0.60677 0.60761 0.60782 0.62089 Alpha virt. eigenvalues -- 0.66539 0.67877 0.68669 0.70462 0.71710 Alpha virt. eigenvalues -- 0.77112 0.80728 0.83088 0.84282 0.86869 Alpha virt. eigenvalues -- 0.86964 0.87695 0.87779 0.90691 0.93146 Alpha virt. eigenvalues -- 0.93901 0.99653 1.02938 1.03176 1.09926 Alpha virt. eigenvalues -- 1.13603 1.14525 1.24971 1.28931 1.46217 Alpha virt. eigenvalues -- 1.55845 1.66926 1.71312 19.35450 19.42842 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 12.259525 -0.488128 0.400128 0.400148 0.343400 0.343422 2 Al -0.488128 12.433498 -0.017210 -0.017214 0.293198 0.293199 3 Cl 0.400128 -0.017210 16.958467 -0.021896 -0.026789 -0.026819 4 Cl 0.400148 -0.017214 -0.021896 16.958429 -0.026806 -0.026798 5 Cl 0.343400 0.293198 -0.026789 -0.026806 15.882047 -0.189046 6 Cl 0.343422 0.293199 -0.026819 -0.026798 -0.189046 15.882028 7 Br -0.017648 0.442031 -0.000192 -0.000053 -0.026530 -0.026516 8 Br -0.017629 0.441991 -0.000053 -0.000192 -0.026536 -0.026543 7 8 1 Al -0.017648 -0.017629 2 Al 0.442031 0.441991 3 Cl -0.000192 -0.000053 4 Cl -0.000053 -0.000192 5 Cl -0.026530 -0.026536 6 Cl -0.026516 -0.026543 7 Br 6.861396 -0.023366 8 Br -0.023366 6.861502 Mulliken charges: 1 1 Al -0.223220 2 Al -0.381365 3 Cl -0.265636 4 Cl -0.265618 5 Cl 0.777061 6 Cl 0.777073 7 Br -0.209121 8 Br -0.209174 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al -0.223220 2 Al -0.381365 3 Cl -0.265636 4 Cl -0.265618 5 Cl 0.777061 6 Cl 0.777073 7 Br -0.209121 8 Br -0.209174 Electronic spatial extent (au): = 2406.8314 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1316 Y= -0.0004 Z= 0.0005 Tot= 0.1316 Quadrupole moment (field-independent basis, Debye-Ang): XX= -127.1412 YY= -117.7267 ZZ= -95.2827 XY= -0.0027 XZ= 0.0006 YZ= 0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -13.7577 YY= -4.3431 ZZ= 18.1008 XY= -0.0027 XZ= 0.0006 YZ= 0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -162.4168 YYY= -0.0133 ZZZ= 0.0004 XYY= -49.3762 XXY= -0.0027 XXZ= 0.0010 XZZ= -36.8081 YZZ= -0.0043 YYZ= -0.0003 XYZ= 0.0050 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2624.2965 YYYY= -1397.5845 ZZZZ= -275.0105 XXXY= -0.0182 XXXZ= -0.0014 YYYX= -0.0349 YYYZ= 0.0239 ZZZX= 0.0018 ZZZY= 0.0233 XXYY= -692.2558 XXZZ= -451.1085 YYZZ= -280.4029 XXYZ= 0.0163 YYXZ= -0.0037 ZZXY= -0.0055 N-N= 1.003958803094D+03 E-N=-7.592307242257D+03 KE= 2.337834399312D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 707 LenP2D= 4507. 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 -0.727376762 -0.727595812 0.000125369 2 13 0.719364028 0.719511252 0.000100567 3 17 0.011856091 0.011877160 -0.021447660 4 17 0.011874795 0.011878479 0.021443580 5 17 -0.800209024 0.798180140 -0.000245080 6 17 0.798053155 -0.800281158 0.000028343 7 35 -0.006783475 -0.006794757 -0.011727207 8 35 -0.006778809 -0.006775304 0.011722088 ------------------------------------------------------------------- Cartesian Forces: Max 0.800281158 RMS 0.440187512 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.752860947 RMS 0.258959233 Search for a local minimum. Step number 1 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.08882 0.08882 0.10119 0.15436 0.17088 Eigenvalues --- 0.17088 0.18384 0.18385 0.18385 0.18386 Eigenvalues --- 0.19050 0.19422 0.19938 0.25000 2.21012 Eigenvalues --- 2.34775 2.84057 2.84151 RFO step: Lambda=-6.65252708D-01 EMin= 8.88201649D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.662 Iteration 1 RMS(Cart)= 0.04059544 RMS(Int)= 0.00078091 Iteration 2 RMS(Cart)= 0.00111349 RMS(Int)= 0.00005107 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00005107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23299 -0.02720 0.00000 -0.02153 -0.02153 4.21145 R2 4.23299 -0.02721 0.00000 -0.02154 -0.02154 4.21145 R3 2.91620 0.75126 0.00000 0.14177 0.14177 3.05797 R4 2.91631 0.75111 0.00000 0.14179 0.14179 3.05810 R5 2.91628 0.75275 0.00000 0.14215 0.14215 3.05843 R6 2.91621 0.75286 0.00000 0.14214 0.14214 3.05835 R7 4.51645 -0.01512 0.00000 -0.01327 -0.01327 4.50317 R8 4.51645 -0.01510 0.00000 -0.01326 -0.01326 4.50319 A1 1.91132 0.00424 0.00000 0.00207 0.00192 1.91325 A2 1.99129 -0.01452 0.00000 -0.01022 -0.01024 1.98105 A3 1.99085 -0.01451 0.00000 -0.01020 -0.01023 1.98062 A4 1.99112 -0.01452 0.00000 -0.01021 -0.01023 1.98088 A5 1.99117 -0.01451 0.00000 -0.01021 -0.01023 1.98094 A6 1.57082 0.05896 0.00000 0.04276 0.04278 1.61360 A7 1.57083 0.05784 0.00000 0.04251 0.04253 1.61336 A8 1.99107 -0.01414 0.00000 -0.01007 -0.01009 1.98098 A9 1.99094 -0.01412 0.00000 -0.01005 -0.01007 1.98087 A10 1.99130 -0.01415 0.00000 -0.01007 -0.01010 1.98120 A11 1.99091 -0.01412 0.00000 -0.01005 -0.01007 1.98084 A12 1.91148 0.00382 0.00000 0.00177 0.00162 1.91310 A13 1.57077 -0.05841 0.00000 -0.04264 -0.04265 1.52812 A14 1.57076 -0.05839 0.00000 -0.04264 -0.04265 1.52810 D1 2.03373 0.01001 0.00000 0.00769 0.00762 2.04135 D2 -2.03440 -0.00998 0.00000 -0.00767 -0.00759 -2.04200 D3 -0.00017 0.00001 0.00000 0.00001 0.00001 -0.00017 D4 -2.03413 -0.00997 0.00000 -0.00766 -0.00759 -2.04172 D5 2.03436 0.00998 0.00000 0.00767 0.00759 2.04195 D6 0.00017 -0.00001 0.00000 -0.00001 -0.00001 0.00017 D7 0.00017 -0.00001 0.00000 -0.00001 -0.00001 0.00017 D8 -2.03420 -0.00993 0.00000 -0.00774 -0.00767 -2.04186 D9 2.03408 0.00995 0.00000 0.00775 0.00768 2.04176 D10 -0.00017 0.00001 0.00000 0.00001 0.00001 -0.00017 D11 2.03399 0.00995 0.00000 0.00775 0.00768 2.04168 D12 -2.03410 -0.00994 0.00000 -0.00775 -0.00768 -2.04178 Item Value Threshold Converged? Maximum Force 0.752861 0.000450 NO RMS Force 0.258959 0.000300 NO Maximum Displacement 0.104293 0.001800 NO RMS Displacement 0.040454 0.001200 NO Predicted change in Energy=-3.247014D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.239359 0.411132 0.219478 2 13 0 2.822781 1.994571 0.219469 3 17 0 0.331746 -0.497059 2.041045 4 17 0 0.331099 -0.497371 -1.601608 5 17 0 1.204694 2.028971 0.219194 6 17 0 2.857266 0.376530 0.219481 7 35 0 3.793609 2.966255 2.166750 8 35 0 3.793997 2.965436 -1.728036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.239309 0.000000 3 Cl 2.228605 3.966311 0.000000 4 Cl 2.228603 3.966684 3.642654 0.000000 5 Cl 1.618210 1.618453 3.234503 3.234331 0.000000 6 Cl 1.618278 1.618409 3.234116 3.234439 2.336997 7 Br 4.104231 2.382977 4.898453 6.179499 3.372530 8 Br 4.104078 2.382984 6.179161 4.898845 3.372412 6 7 8 6 Cl 0.000000 7 Br 3.372725 0.000000 8 Br 3.372347 3.894786 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 1.685357 0.000059 0.000138 2 13 0 -0.553952 0.000013 -0.000062 3 17 0 2.969295 1.821648 -0.000399 4 17 0 2.970033 -1.821006 0.000334 5 17 0 0.565775 -0.000084 1.168528 6 17 0 0.565902 -0.000115 -1.168469 7 35 0 -1.927547 1.947272 0.000149 8 35 0 -1.927178 -1.947514 -0.000175 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5457291 0.3599789 0.2362699 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 980.7932191391 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 707 LenP2D= 4485. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.15D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000008 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=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2351.54941406 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0067 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 707 LenP2D= 4485. 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 -0.538968508 -0.539161181 0.000094007 2 13 0.531061780 0.531189874 0.000064113 3 17 0.011212447 0.011231805 -0.019807915 4 17 0.011229658 0.011232994 0.019803652 5 17 -0.583569754 0.582128584 -0.000173517 6 17 0.582025871 -0.583623364 0.000023189 7 35 -0.006497515 -0.006507912 -0.010815771 8 35 -0.006493981 -0.006490800 0.010812242 ------------------------------------------------------------------- Cartesian Forces: Max 0.583623364 RMS 0.323126673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.551295138 RMS 0.189287991 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.77D-01 DEPred=-3.25D-01 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0235D-01 Trust test= 1.16D+00 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05887931 RMS(Int)= 0.02800401 Iteration 2 RMS(Cart)= 0.02589702 RMS(Int)= 0.00030525 Iteration 3 RMS(Cart)= 0.00007753 RMS(Int)= 0.00030137 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00030137 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.21145 -0.02533 -0.04307 0.00000 -0.04307 4.16839 R2 4.21145 -0.02534 -0.04307 0.00000 -0.04307 4.16837 R3 3.05797 0.55017 0.28354 0.00000 0.28354 3.34151 R4 3.05810 0.55004 0.28357 0.00000 0.28357 3.34167 R5 3.05843 0.55120 0.28431 0.00000 0.28431 3.34274 R6 3.05835 0.55130 0.28428 0.00000 0.28429 3.34264 R7 4.50317 -0.01414 -0.02654 0.00000 -0.02654 4.47663 R8 4.50319 -0.01413 -0.02652 0.00000 -0.02652 4.47667 A1 1.91325 0.00380 0.00384 0.00000 0.00295 1.91620 A2 1.98105 -0.00747 -0.02048 0.00000 -0.02062 1.96043 A3 1.98062 -0.00744 -0.02045 0.00000 -0.02059 1.96003 A4 1.98088 -0.00745 -0.02047 0.00000 -0.02060 1.96028 A5 1.98094 -0.00745 -0.02046 0.00000 -0.02060 1.96034 A6 1.61360 0.02769 0.08556 0.00000 0.08564 1.69925 A7 1.61336 0.02695 0.08506 0.00000 0.08514 1.69850 A8 1.98098 -0.00716 -0.02018 0.00000 -0.02033 1.96066 A9 1.98087 -0.00715 -0.02015 0.00000 -0.02029 1.96057 A10 1.98120 -0.00717 -0.02020 0.00000 -0.02034 1.96086 A11 1.98084 -0.00715 -0.02014 0.00000 -0.02029 1.96054 A12 1.91310 0.00339 0.00325 0.00000 0.00237 1.91547 A13 1.52812 -0.02733 -0.08531 0.00000 -0.08539 1.44273 A14 1.52810 -0.02731 -0.08531 0.00000 -0.08539 1.44271 D1 2.04135 0.00375 0.01524 0.00000 0.01482 2.05617 D2 -2.04200 -0.00373 -0.01519 0.00000 -0.01477 -2.05677 D3 -0.00017 0.00001 0.00001 0.00000 0.00001 -0.00015 D4 -2.04172 -0.00372 -0.01518 0.00000 -0.01476 -2.05648 D5 2.04195 0.00373 0.01519 0.00000 0.01477 2.05672 D6 0.00017 -0.00001 -0.00001 0.00000 -0.00001 0.00015 D7 0.00017 -0.00001 -0.00001 0.00000 -0.00001 0.00015 D8 -2.04186 -0.00376 -0.01534 0.00000 -0.01493 -2.05680 D9 2.04176 0.00377 0.01536 0.00000 0.01496 2.05671 D10 -0.00017 0.00001 0.00001 0.00000 0.00001 -0.00015 D11 2.04168 0.00377 0.01537 0.00000 0.01496 2.05664 D12 -2.04178 -0.00377 -0.01535 0.00000 -0.01495 -2.05673 Item Value Threshold Converged? Maximum Force 0.551295 0.000450 NO RMS Force 0.189288 0.000300 NO Maximum Displacement 0.215325 0.001800 NO RMS Displacement 0.080253 0.001200 NO Predicted change in Energy=-3.979810D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.204291 0.376045 0.219483 2 13 0 2.856051 2.027844 0.219455 3 17 0 0.307820 -0.520936 2.024305 4 17 0 0.307201 -0.521294 -1.584846 5 17 0 1.090749 2.140649 0.219174 6 17 0 2.968986 0.262606 0.219495 7 35 0 3.819532 2.992149 2.156892 8 35 0 3.819923 2.991401 -1.718184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.335969 0.000000 3 Cl 2.205815 4.030788 0.000000 4 Cl 2.205809 4.031159 3.609152 0.000000 5 Cl 1.768253 1.768903 3.309911 3.309740 0.000000 6 Cl 1.768337 1.768847 3.309544 3.309871 2.656091 7 Br 4.175768 2.368932 4.969051 6.219434 3.453412 8 Br 4.175664 2.368952 6.219132 4.969509 3.453335 6 7 8 6 Cl 0.000000 7 Br 3.453598 0.000000 8 Br 3.453262 3.875076 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 1.743076 0.000024 0.000126 2 13 0 -0.592894 0.000013 -0.000063 3 17 0 3.011251 1.804837 -0.000358 4 17 0 3.011915 -1.804314 0.000307 5 17 0 0.575475 -0.000100 1.328067 6 17 0 0.575585 -0.000132 -1.328024 7 35 0 -1.956029 1.937460 0.000135 8 35 0 -1.955805 -1.937615 -0.000155 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5355699 0.3428469 0.2327867 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 940.5688122617 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 707 LenP2D= 4425. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.34D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000001 0.000013 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=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.01553962 A.U. after 14 cycles NFock= 14 Conv=0.29D-08 -V/T= 2.0080 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 707 LenP2D= 4425. 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 -0.298204806 -0.298343464 0.000052740 2 13 0.291154522 0.291243778 0.000020957 3 17 0.010210679 0.010227082 -0.016364532 4 17 0.010225007 0.010227463 0.016359633 5 17 -0.296844940 0.296049870 -0.000082474 6 17 0.295985161 -0.296872790 0.000013992 7 35 -0.006263384 -0.006272276 -0.009054744 8 35 -0.006262239 -0.006259664 0.009054428 ------------------------------------------------------------------- Cartesian Forces: Max 0.298343464 RMS 0.170819877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.287681010 RMS 0.098876970 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 1.68150. Iteration 1 RMS(Cart)= 0.08261455 RMS(Int)= 0.09281923 Iteration 2 RMS(Cart)= 0.06191855 RMS(Int)= 0.02416109 Iteration 3 RMS(Cart)= 0.02231336 RMS(Int)= 0.00087736 Iteration 4 RMS(Cart)= 0.00000606 RMS(Int)= 0.00087736 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00087736 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.16839 -0.02170 -0.07242 0.00000 -0.07242 4.09597 R2 4.16837 -0.02170 -0.07243 0.00000 -0.07243 4.09594 R3 3.34151 0.28707 0.47678 0.00000 0.47677 3.81829 R4 3.34167 0.28698 0.47683 0.00000 0.47682 3.81850 R5 3.34274 0.28762 0.47807 0.00000 0.47807 3.82081 R6 3.34264 0.28768 0.47803 0.00000 0.47804 3.82067 R7 4.47663 -0.01251 -0.04463 0.00000 -0.04463 4.43200 R8 4.47667 -0.01250 -0.04459 0.00000 -0.04459 4.43208 A1 1.91620 0.00449 0.00497 0.00000 0.00236 1.91856 A2 1.96043 0.00170 -0.03467 0.00000 -0.03511 1.92532 A3 1.96003 0.00173 -0.03462 0.00000 -0.03505 1.92498 A4 1.96028 0.00172 -0.03464 0.00000 -0.03508 1.92520 A5 1.96034 0.00172 -0.03464 0.00000 -0.03507 1.92527 A6 1.69925 -0.01298 0.14401 0.00000 0.14418 1.84343 A7 1.69850 -0.01334 0.14316 0.00000 0.14330 1.84181 A8 1.96066 0.00194 -0.03418 0.00000 -0.03464 1.92601 A9 1.96057 0.00194 -0.03412 0.00000 -0.03460 1.92598 A10 1.96086 0.00193 -0.03421 0.00000 -0.03467 1.92619 A11 1.96054 0.00195 -0.03412 0.00000 -0.03459 1.92595 A12 1.91547 0.00403 0.00399 0.00000 0.00140 1.91688 A13 1.44273 0.01316 -0.14358 0.00000 -0.14374 1.29898 A14 1.44271 0.01317 -0.14358 0.00000 -0.14374 1.29897 D1 2.05617 -0.00431 0.02492 0.00000 0.02373 2.07990 D2 -2.05677 0.00433 -0.02484 0.00000 -0.02365 -2.08042 D3 -0.00015 0.00001 0.00003 0.00000 0.00003 -0.00013 D4 -2.05648 0.00433 -0.02482 0.00000 -0.02364 -2.08013 D5 2.05672 -0.00433 0.02484 0.00000 0.02365 2.08038 D6 0.00015 -0.00001 -0.00003 0.00000 -0.00003 0.00013 D7 0.00015 -0.00001 -0.00003 0.00000 -0.00003 0.00013 D8 -2.05680 0.00420 -0.02511 0.00000 -0.02396 -2.08076 D9 2.05671 -0.00418 0.02515 0.00000 0.02400 2.08071 D10 -0.00015 0.00001 0.00003 0.00000 0.00003 -0.00013 D11 2.05664 -0.00419 0.02516 0.00000 0.02400 2.08064 D12 -2.05673 0.00419 -0.02514 0.00000 -0.02399 -2.08072 Item Value Threshold Converged? Maximum Force 0.287681 0.000450 NO RMS Force 0.098877 0.000300 NO Maximum Displacement 0.380052 0.001800 NO RMS Displacement 0.134386 0.001200 NO Predicted change in Energy=-9.774908D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.164308 0.336033 0.219490 2 13 0 2.893001 2.064799 0.219431 3 17 0 0.284846 -0.543825 1.994434 4 17 0 0.284282 -0.544249 -1.554947 5 17 0 0.889634 2.337826 0.219148 6 17 0 3.166237 0.061534 0.219528 7 35 0 3.845926 3.018491 2.138522 8 35 0 3.846317 3.017856 -1.699832 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.444792 0.000000 3 Cl 2.167494 4.093656 0.000000 4 Cl 2.167480 4.094016 3.549381 0.000000 5 Cl 2.020550 2.021886 3.438215 3.438055 0.000000 6 Cl 2.020661 2.021813 3.437902 3.438226 3.219383 7 Br 4.250804 2.345315 5.039062 6.246610 3.589842 8 Br 4.250781 2.345357 6.246379 5.039611 3.589832 6 7 8 6 Cl 0.000000 7 Br 3.590001 0.000000 8 Br 3.589748 3.838354 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 1.807940 -0.000025 0.000103 2 13 0 -0.636852 0.000012 -0.000063 3 17 0 3.052036 1.774870 -0.000293 4 17 0 3.052597 -1.774511 0.000259 5 17 0 0.586539 -0.000114 1.609699 6 17 0 0.586606 -0.000145 -1.609684 7 35 0 -1.984959 1.919155 0.000114 8 35 0 -1.984937 -1.919199 -0.000121 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5142042 0.3207178 0.2301173 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 887.3805295201 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 705 LenP2D= 4384. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.60D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000002 0.000017 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=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.31749923 A.U. after 13 cycles NFock= 13 Conv=0.70D-08 -V/T= 2.0092 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 705 LenP2D= 4384. 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 -0.119257339 -0.119324654 0.000021991 2 13 0.114784031 0.114824122 -0.000006765 3 17 0.008902954 0.008914962 -0.009836996 4 17 0.008912545 0.008913154 0.009830574 5 17 -0.068088413 0.067615528 -0.000016232 6 17 0.067587126 -0.068097132 0.000002388 7 35 -0.006419083 -0.006425785 -0.006014341 8 35 -0.006421822 -0.006420195 0.006019382 ------------------------------------------------------------------- Cartesian Forces: Max 0.119324654 RMS 0.055521075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081935268 RMS 0.033252333 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.019 exceeds DXMaxT= 0.505 scaled by 0.500 Quartic linear search produced a step of 0.99981. Iteration 1 RMS(Cart)= 0.09441671 RMS(Int)= 0.09281476 Iteration 2 RMS(Cart)= 0.05905815 RMS(Int)= 0.02416656 Iteration 3 RMS(Cart)= 0.02142183 RMS(Int)= 0.00106005 Iteration 4 RMS(Cart)= 0.00000537 RMS(Int)= 0.00106005 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00106005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09597 -0.01529 -0.07240 0.00000 -0.07240 4.02357 R2 4.09594 -0.01529 -0.07242 0.00000 -0.07242 4.02353 R3 3.81829 0.08150 0.47668 0.00000 0.47668 4.29497 R4 3.81850 0.08147 0.47673 0.00000 0.47674 4.29523 R5 3.82081 0.08191 0.47798 0.00000 0.47797 4.29878 R6 3.82067 0.08194 0.47794 0.00000 0.47794 4.29861 R7 4.43200 -0.01014 -0.04462 0.00000 -0.04462 4.38738 R8 4.43208 -0.01014 -0.04458 0.00000 -0.04458 4.38750 A1 1.91856 0.00835 0.00236 0.00000 -0.00081 1.91775 A2 1.92532 0.00897 -0.03510 0.00000 -0.03572 1.88960 A3 1.92498 0.00899 -0.03504 0.00000 -0.03565 1.88933 A4 1.92520 0.00899 -0.03508 0.00000 -0.03569 1.88951 A5 1.92527 0.00898 -0.03507 0.00000 -0.03568 1.88959 A6 1.84343 -0.04587 0.14415 0.00000 0.14426 1.98769 A7 1.84181 -0.04606 0.14328 0.00000 0.14331 1.98512 A8 1.92601 0.00924 -0.03464 0.00000 -0.03527 1.89074 A9 1.92598 0.00923 -0.03459 0.00000 -0.03524 1.89074 A10 1.92619 0.00922 -0.03466 0.00000 -0.03531 1.89088 A11 1.92595 0.00923 -0.03458 0.00000 -0.03523 1.89072 A12 1.91688 0.00761 0.00140 0.00000 -0.00173 1.91514 A13 1.29898 0.04596 -0.14371 0.00000 -0.14379 1.15520 A14 1.29897 0.04597 -0.14371 0.00000 -0.14379 1.15518 D1 2.07990 -0.01118 0.02373 0.00000 0.02233 2.10223 D2 -2.08042 0.01119 -0.02365 0.00000 -0.02226 -2.10268 D3 -0.00013 0.00000 0.00003 0.00000 0.00003 -0.00010 D4 -2.08013 0.01119 -0.02364 0.00000 -0.02225 -2.10238 D5 2.08038 -0.01119 0.02365 0.00000 0.02226 2.10264 D6 0.00013 0.00000 -0.00003 0.00000 -0.00003 0.00010 D7 0.00013 0.00000 -0.00003 0.00000 -0.00003 0.00010 D8 -2.08076 0.01091 -0.02395 0.00000 -0.02259 -2.10335 D9 2.08071 -0.01090 0.02399 0.00000 0.02263 2.10334 D10 -0.00013 0.00000 0.00003 0.00000 0.00003 -0.00010 D11 2.08064 -0.01090 0.02400 0.00000 0.02263 2.10327 D12 -2.08072 0.01090 -0.02399 0.00000 -0.02263 -2.10335 Item Value Threshold Converged? Maximum Force 0.081935 0.000450 NO RMS Force 0.033252 0.000300 NO Maximum Displacement 0.398442 0.001800 NO RMS Displacement 0.136748 0.001200 NO Predicted change in Energy=-7.982358D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.149260 0.320960 0.219495 2 13 0 2.905000 2.076798 0.219409 3 17 0 0.284796 -0.543786 1.962574 4 17 0 0.284295 -0.544265 -1.523072 5 17 0 0.678788 2.544533 0.219130 6 17 0 3.373028 -0.149260 0.219571 7 35 0 3.849498 3.022008 2.118041 8 35 0 3.849887 3.021477 -1.679373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.483060 0.000000 3 Cl 2.129180 4.095308 0.000000 4 Cl 2.129159 4.095644 3.485646 0.000000 5 Cl 2.272800 2.274818 3.568268 3.568132 0.000000 6 Cl 2.272938 2.274727 3.568036 3.568347 3.809914 7 Br 4.265141 2.321703 5.044418 6.219861 3.726560 8 Br 4.265194 2.321767 6.219706 5.045036 3.726615 6 7 8 6 Cl 0.000000 7 Br 3.726681 0.000000 8 Br 3.726521 3.797414 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 1.830453 -0.000068 0.000077 2 13 0 -0.652607 0.000009 -0.000061 3 17 0 3.053303 1.742932 -0.000234 4 17 0 3.053767 -1.742715 0.000208 5 17 0 0.590665 -0.000118 1.904951 6 17 0 0.590666 -0.000143 -1.904963 7 35 0 -1.988709 1.898729 0.000099 8 35 0 -1.988857 -1.898685 -0.000086 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4881755 0.3054820 0.2316109 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 847.8626648268 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 705 LenP2D= 4309. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.77D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000003 0.000014 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=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.35772440 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 705 LenP2D= 4309. 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 -0.061304574 -0.061328640 0.000013795 2 13 0.060308217 0.060321061 -0.000014314 3 17 0.007355988 0.007363649 -0.001969529 4 17 0.007360593 0.007359168 0.001961426 5 17 0.014391390 -0.014820863 0.000003161 6 17 -0.014834134 0.014386865 -0.000004752 7 35 -0.006635762 -0.006640206 -0.002498612 8 35 -0.006641718 -0.006641034 0.002508825 ------------------------------------------------------------------- Cartesian Forces: Max 0.061328640 RMS 0.025870062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061273577 RMS 0.023556498 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08882 0.08884 0.10119 0.13155 0.14441 Eigenvalues --- 0.16587 0.17088 0.17275 0.18530 0.18830 Eigenvalues --- 0.21425 0.21426 0.21438 0.21438 0.27576 Eigenvalues --- 2.17971 2.72706 2.84104 RFO step: Lambda=-6.11480003D-02 EMin= 8.88201626D-02 Quartic linear search produced a step of -0.23333. Iteration 1 RMS(Cart)= 0.12866209 RMS(Int)= 0.01018309 Iteration 2 RMS(Cart)= 0.01274144 RMS(Int)= 0.00178053 Iteration 3 RMS(Cart)= 0.00009634 RMS(Int)= 0.00177935 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00177935 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.02357 -0.00759 0.01689 -0.04121 -0.02431 3.99925 R2 4.02353 -0.00759 0.01690 -0.04119 -0.02430 3.99923 R3 4.29497 0.00917 -0.11122 0.05107 -0.06011 4.23486 R4 4.29523 0.00915 -0.11123 0.05107 -0.06012 4.23511 R5 4.29878 0.00968 -0.11152 0.05139 -0.06017 4.23861 R6 4.29861 0.00968 -0.11152 0.05139 -0.06016 4.23845 R7 4.38738 -0.00745 0.01041 -0.05235 -0.04194 4.34544 R8 4.38750 -0.00746 0.01040 -0.05241 -0.04201 4.34549 A1 1.91775 0.01350 0.00019 0.06557 0.06206 1.97981 A2 1.88960 0.01230 0.00833 0.03202 0.03723 1.92683 A3 1.88933 0.01232 0.00832 0.03208 0.03728 1.92661 A4 1.88951 0.01232 0.00833 0.03208 0.03728 1.92678 A5 1.88959 0.01231 0.00833 0.03205 0.03725 1.92683 A6 1.98769 -0.06108 -0.03366 -0.18727 -0.22225 1.76544 A7 1.98512 -0.06127 -0.03344 -0.18694 -0.22171 1.76341 A8 1.89074 0.01265 0.00823 0.03303 0.03834 1.92907 A9 1.89074 0.01264 0.00822 0.03301 0.03831 1.92905 A10 1.89088 0.01264 0.00824 0.03300 0.03831 1.92920 A11 1.89072 0.01265 0.00822 0.03302 0.03832 1.92905 A12 1.91514 0.01235 0.00040 0.06134 0.05807 1.97322 A13 1.15520 0.06118 0.03355 0.18711 0.22198 1.37718 A14 1.15518 0.06118 0.03355 0.18711 0.22198 1.37716 D1 2.10223 -0.01496 -0.00521 -0.05709 -0.06239 2.03984 D2 -2.10268 0.01496 0.00519 0.05712 0.06240 -2.04028 D3 -0.00010 0.00000 -0.00001 0.00001 0.00000 -0.00010 D4 -2.10238 0.01496 0.00519 0.05709 0.06237 -2.04001 D5 2.10264 -0.01496 -0.00519 -0.05711 -0.06240 2.04024 D6 0.00010 0.00000 0.00001 -0.00001 0.00000 0.00010 D7 0.00010 0.00000 0.00001 -0.00001 0.00000 0.00010 D8 -2.10335 0.01449 0.00527 0.05520 0.06068 -2.04267 D9 2.10334 -0.01448 -0.00528 -0.05517 -0.06066 2.04268 D10 -0.00010 0.00000 -0.00001 0.00001 0.00000 -0.00010 D11 2.10327 -0.01449 -0.00528 -0.05520 -0.06068 2.04258 D12 -2.10335 0.01449 0.00528 0.05518 0.06067 -2.04268 Item Value Threshold Converged? Maximum Force 0.061274 0.000450 NO RMS Force 0.023556 0.000300 NO Maximum Displacement 0.246717 0.001800 NO RMS Displacement 0.139638 0.001200 NO Predicted change in Energy=-3.745635D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.020829 0.192505 0.219515 2 13 0 3.035537 2.207355 0.219399 3 17 0 0.199974 -0.628568 1.988928 4 17 0 0.199525 -0.629090 -1.549431 5 17 0 0.802938 2.422878 0.219156 6 17 0 3.251359 -0.025126 0.219546 7 35 0 3.932036 3.104525 2.137502 8 35 0 3.932354 3.103986 -1.698840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.849328 0.000000 3 Cl 2.116314 4.383390 0.000000 4 Cl 2.116301 4.383736 3.538360 0.000000 5 Cl 2.240990 2.242977 3.578684 3.578619 0.000000 6 Cl 2.241123 2.242889 3.578521 3.578791 3.462295 7 Br 4.542429 2.299509 5.280752 6.439331 3.733088 8 Br 4.542442 2.299537 6.439119 5.281305 3.733076 6 7 8 6 Cl 0.000000 7 Br 3.733174 0.000000 8 Br 3.733002 3.836342 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 2.037640 -0.000033 0.000072 2 13 0 -0.811688 0.000000 -0.000060 3 17 0 3.198750 1.769320 -0.000195 4 17 0 3.199252 -1.769040 0.000168 5 17 0 0.614459 -0.000114 1.731139 6 17 0 0.614446 -0.000131 -1.731156 7 35 0 -2.079904 1.918168 0.000086 8 35 0 -2.079947 -1.918173 -0.000069 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5007520 0.2868175 0.2148653 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 842.9716154762 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4274. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 3.25D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 -0.000001 -0.000007 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=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40163830 A.U. after 11 cycles NFock= 11 Conv=0.89D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4274. 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 -0.031323208 -0.031347079 0.000010197 2 13 0.029864160 0.029876271 -0.000008789 3 17 0.004716048 0.004721380 -0.001720671 4 17 0.004720455 0.004719846 0.001715739 5 17 0.001924009 -0.002429155 0.000000985 6 17 -0.002444125 0.001918484 -0.000002004 7 35 -0.003727905 -0.003730576 -0.000637190 8 35 -0.003729433 -0.003729172 0.000641734 ------------------------------------------------------------------- Cartesian Forces: Max 0.031347079 RMS 0.012778471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023901824 RMS 0.009875718 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.39D-02 DEPred=-3.75D-02 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 5.15D-01 DXNew= 8.4853D-01 1.5450D+00 Trust test= 1.17D+00 RLast= 5.15D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08882 0.08913 0.10119 0.12620 0.14480 Eigenvalues --- 0.16375 0.17088 0.17779 0.18367 0.19498 Eigenvalues --- 0.19791 0.19792 0.19797 0.19797 0.25467 Eigenvalues --- 2.37805 2.65924 2.84104 RFO step: Lambda=-2.71954261D-03 EMin= 8.88201651D-02 Quartic linear search produced a step of 1.04017. Iteration 1 RMS(Cart)= 0.11345445 RMS(Int)= 0.01275292 Iteration 2 RMS(Cart)= 0.01658333 RMS(Int)= 0.00474054 Iteration 3 RMS(Cart)= 0.00013864 RMS(Int)= 0.00473908 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00473908 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99925 -0.00510 -0.02529 -0.02563 -0.05092 3.94834 R2 3.99923 -0.00510 -0.02527 -0.02563 -0.05090 3.94833 R3 4.23486 0.00853 -0.06253 0.03131 -0.03116 4.20370 R4 4.23511 0.00851 -0.06254 0.03130 -0.03117 4.20393 R5 4.23861 0.00900 -0.06259 0.03158 -0.03107 4.20755 R6 4.23845 0.00901 -0.06258 0.03158 -0.03106 4.20739 R7 4.34544 -0.00344 -0.04362 -0.02271 -0.06634 4.27911 R8 4.34549 -0.00344 -0.04370 -0.02272 -0.06642 4.27908 A1 1.97981 0.00846 0.06456 0.04854 0.10436 2.08418 A2 1.92683 0.00295 0.03872 -0.01503 0.01525 1.94207 A3 1.92661 0.00297 0.03877 -0.01499 0.01533 1.94194 A4 1.92678 0.00296 0.03877 -0.01503 0.01529 1.94207 A5 1.92683 0.00296 0.03874 -0.01504 0.01525 1.94208 A6 1.76544 -0.02368 -0.23117 0.00565 -0.22913 1.53631 A7 1.76341 -0.02390 -0.23062 0.00549 -0.22878 1.53463 A8 1.92907 0.00317 0.03988 -0.01490 0.01695 1.94602 A9 1.92905 0.00317 0.03985 -0.01489 0.01694 1.94599 A10 1.92920 0.00317 0.03985 -0.01492 0.01691 1.94611 A11 1.92905 0.00317 0.03986 -0.01488 0.01696 1.94601 A12 1.97322 0.00798 0.06041 0.04821 0.09992 2.07314 A13 1.37718 0.02379 0.23090 -0.00557 0.22896 1.60613 A14 1.37716 0.02379 0.23090 -0.00557 0.22895 1.60611 D1 2.03984 -0.00764 -0.06489 -0.02036 -0.08367 1.95617 D2 -2.04028 0.00765 0.06491 0.02043 0.08376 -1.95652 D3 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D4 -2.04001 0.00764 0.06488 0.02040 0.08370 -1.95630 D5 2.04024 -0.00764 -0.06490 -0.02042 -0.08374 1.95651 D6 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D7 0.00010 0.00000 0.00000 0.00000 0.00000 0.00010 D8 -2.04267 0.00750 0.06311 0.02033 0.08220 -1.96048 D9 2.04268 -0.00750 -0.06310 -0.02027 -0.08213 1.96055 D10 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00010 D11 2.04258 -0.00750 -0.06312 -0.02031 -0.08219 1.96040 D12 -2.04268 0.00750 0.06311 0.02028 0.08215 -1.96054 Item Value Threshold Converged? Maximum Force 0.023902 0.000450 NO RMS Force 0.009876 0.000300 NO Maximum Displacement 0.250636 0.001800 NO RMS Displacement 0.126579 0.001200 NO Predicted change in Energy=-5.665717D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.897348 0.068990 0.219558 2 13 0 3.161740 2.333581 0.219366 3 17 0 0.152386 -0.676060 2.023832 4 17 0 0.152061 -0.676636 -1.584338 5 17 0 0.935569 2.293164 0.219191 6 17 0 3.121640 0.107488 0.219520 7 35 0 3.976785 3.149215 2.168206 8 35 0 3.977023 3.148722 -1.729561 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.202474 0.000000 3 Cl 2.089371 4.622796 0.000000 4 Cl 2.089365 4.623085 3.608169 0.000000 5 Cl 2.224502 2.226538 3.561796 3.561785 0.000000 6 Cl 2.224626 2.226453 3.561736 3.561903 3.091292 7 Br 4.771577 2.264406 5.411063 6.583861 3.712206 8 Br 4.771605 2.264390 6.583674 5.411542 3.712150 6 7 8 6 Cl 0.000000 7 Br 3.712243 0.000000 8 Br 3.712102 3.897768 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 2.226078 -0.000008 0.000057 2 13 0 -0.976396 -0.000018 -0.000056 3 17 0 3.279778 1.804206 -0.000118 4 17 0 3.280211 -1.803963 0.000096 5 17 0 0.626202 -0.000116 1.545632 6 17 0 0.626166 -0.000122 -1.545660 7 35 0 -2.129350 1.948887 0.000059 8 35 0 -2.129391 -1.948880 -0.000035 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5083286 0.2777430 0.2038127 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 843.8912709232 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= 703 LenP2D= 4263. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.32D-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 -0.000001 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=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41178747 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0095 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4263. 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 -0.010212398 -0.010231791 0.000005066 2 13 0.009150088 0.009159796 0.000001163 3 17 -0.000269772 -0.000267637 0.002169750 4 17 -0.000267309 -0.000268337 -0.002170453 5 17 -0.018034913 0.017677632 -0.000002641 6 17 0.017663735 -0.018040208 0.000001504 7 35 0.000983629 0.000983752 0.004109484 8 35 0.000986940 0.000986794 -0.004113872 ------------------------------------------------------------------- Cartesian Forces: Max 0.018040208 RMS 0.008414332 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014491485 RMS 0.005672393 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.01D-02 DEPred=-5.67D-03 R= 1.79D+00 TightC=F SS= 1.41D+00 RLast= 5.53D-01 DXNew= 1.4270D+00 1.6583D+00 Trust test= 1.79D+00 RLast= 5.53D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08882 0.08973 0.10119 0.11542 0.15514 Eigenvalues --- 0.16202 0.17088 0.17870 0.17870 0.17870 Eigenvalues --- 0.17870 0.17957 0.20160 0.20421 0.24573 Eigenvalues --- 2.53284 2.56064 2.84104 RFO step: Lambda=-4.51501299D-03 EMin= 8.88201652D-02 Quartic linear search produced a step of -0.23148. Iteration 1 RMS(Cart)= 0.03210553 RMS(Int)= 0.00082432 Iteration 2 RMS(Cart)= 0.00090758 RMS(Int)= 0.00066956 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00066956 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94834 0.00207 0.01179 -0.00695 0.00483 3.95317 R2 3.94833 0.00207 0.01178 -0.00695 0.00483 3.95316 R3 4.20370 0.01419 0.00721 0.07779 0.08500 4.28869 R4 4.20393 0.01417 0.00722 0.07779 0.08500 4.28894 R5 4.20755 0.01448 0.00719 0.07815 0.08535 4.29289 R6 4.20739 0.01449 0.00719 0.07815 0.08534 4.29273 R7 4.27911 0.00425 0.01536 0.01703 0.03238 4.31149 R8 4.27908 0.00425 0.01537 0.01705 0.03243 4.31150 A1 2.08418 0.00158 -0.02416 0.02692 0.00352 2.08770 A2 1.94207 -0.00184 -0.00353 -0.00750 -0.00984 1.93223 A3 1.94194 -0.00183 -0.00355 -0.00746 -0.00982 1.93212 A4 1.94207 -0.00184 -0.00354 -0.00749 -0.00984 1.93223 A5 1.94208 -0.00184 -0.00353 -0.00750 -0.00984 1.93224 A6 1.53631 0.00696 0.05304 -0.00789 0.04577 1.58207 A7 1.53463 0.00682 0.05296 -0.00801 0.04556 1.58019 A8 1.94602 -0.00195 -0.00392 -0.00747 -0.01025 1.93578 A9 1.94599 -0.00195 -0.00392 -0.00745 -0.01023 1.93576 A10 1.94611 -0.00195 -0.00391 -0.00749 -0.01026 1.93585 A11 1.94601 -0.00195 -0.00393 -0.00745 -0.01023 1.93578 A12 2.07314 0.00196 -0.02313 0.02699 0.00462 2.07776 A13 1.60613 -0.00689 -0.05300 0.00795 -0.04566 1.56047 A14 1.60611 -0.00689 -0.05300 0.00795 -0.04566 1.56045 D1 1.95617 0.00063 0.01937 -0.01216 0.00672 1.96290 D2 -1.95652 -0.00062 -0.01939 0.01222 -0.00669 -1.96321 D3 -0.00010 0.00000 0.00000 0.00001 0.00001 -0.00009 D4 -1.95630 -0.00062 -0.01938 0.01220 -0.00670 -1.96300 D5 1.95651 0.00062 0.01938 -0.01220 0.00670 1.96320 D6 0.00010 0.00000 0.00000 -0.00001 -0.00001 0.00009 D7 0.00010 0.00000 0.00000 -0.00001 -0.00001 0.00009 D8 -1.96048 -0.00045 -0.01903 0.01230 -0.00629 -1.96676 D9 1.96055 0.00046 0.01901 -0.01227 0.00630 1.96686 D10 -0.00010 0.00000 0.00000 0.00001 0.00001 -0.00009 D11 1.96040 0.00045 0.01902 -0.01228 0.00630 1.96670 D12 -1.96054 -0.00046 -0.01901 0.01227 -0.00630 -1.96684 Item Value Threshold Converged? Maximum Force 0.014491 0.000450 NO RMS Force 0.005672 0.000300 NO Maximum Displacement 0.093317 0.001800 NO RMS Displacement 0.032447 0.001200 NO Predicted change in Energy=-3.414316D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.899131 0.070767 0.219565 2 13 0 3.157865 2.329707 0.219360 3 17 0 0.155487 -0.672928 2.027901 4 17 0 0.155195 -0.673523 -1.588400 5 17 0 0.886188 2.340210 0.219192 6 17 0 3.168703 0.058119 0.219531 7 35 0 3.975869 3.148281 2.185634 8 35 0 3.976115 3.147830 -1.747008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.194477 0.000000 3 Cl 2.091930 4.615291 0.000000 4 Cl 2.091923 4.615561 3.616301 0.000000 5 Cl 2.269480 2.271701 3.589478 3.589474 0.000000 6 Cl 2.269607 2.271614 3.589444 3.589588 3.227664 7 Br 4.775231 2.281541 5.405722 6.591439 3.750467 8 Br 4.775307 2.281549 6.591307 5.406230 3.750446 6 7 8 6 Cl 0.000000 7 Br 3.750491 0.000000 8 Br 3.750401 3.932643 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 2.223350 -0.000028 0.000051 2 13 0 -0.971128 -0.000009 -0.000053 3 17 0 3.275184 1.808235 -0.000096 4 17 0 3.275558 -1.808066 0.000075 5 17 0 0.627638 -0.000118 1.613816 6 17 0 0.627590 -0.000122 -1.613848 7 35 0 -2.128226 1.966346 0.000050 8 35 0 -2.128356 -1.966297 -0.000024 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4949517 0.2759617 0.2031180 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 835.1380685751 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= 703 LenP2D= 4244. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.30D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000007 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=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41570403 A.U. after 11 cycles NFock= 11 Conv=0.46D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4244. 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 -0.005241657 -0.005256339 0.000003949 2 13 0.006354516 0.006361755 -0.000003572 3 17 0.000376470 0.000378071 0.001155668 4 17 0.000378485 0.000377544 -0.001156962 5 17 -0.004183492 0.004077531 -0.000000267 6 17 0.004065055 -0.004188467 -0.000000054 7 35 -0.000874687 -0.000875566 -0.000134850 8 35 -0.000874690 -0.000874529 0.000136087 ------------------------------------------------------------------- Cartesian Forces: Max 0.006361755 RMS 0.002961521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004390261 RMS 0.001674074 Search for a local minimum. Step number 8 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -3.92D-03 DEPred=-3.41D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.02D-01 DXNew= 2.4000D+00 6.0510D-01 Trust test= 1.15D+00 RLast= 2.02D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08680 0.08882 0.09759 0.10119 0.14011 Eigenvalues --- 0.15913 0.17088 0.17244 0.18227 0.18227 Eigenvalues --- 0.18229 0.18229 0.19891 0.20271 0.24525 Eigenvalues --- 2.51954 2.59185 2.84104 RFO step: Lambda=-6.62360975D-04 EMin= 8.68049668D-02 Quartic linear search produced a step of 0.30113. Iteration 1 RMS(Cart)= 0.01388761 RMS(Int)= 0.00010432 Iteration 2 RMS(Cart)= 0.00010531 RMS(Int)= 0.00002280 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002280 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95317 0.00073 0.00146 -0.00029 0.00116 3.95434 R2 3.95316 0.00073 0.00146 -0.00029 0.00117 3.95433 R3 4.28869 0.00430 0.02559 0.02255 0.04814 4.33684 R4 4.28894 0.00428 0.02560 0.02254 0.04814 4.33708 R5 4.29289 0.00438 0.02570 0.02265 0.04835 4.34125 R6 4.29273 0.00439 0.02570 0.02265 0.04835 4.34108 R7 4.31149 -0.00074 0.00975 -0.02273 -0.01298 4.29851 R8 4.31150 -0.00074 0.00976 -0.02275 -0.01299 4.29851 A1 2.08770 0.00197 0.00106 0.02202 0.02305 2.11075 A2 1.93223 -0.00057 -0.00296 -0.00348 -0.00649 1.92574 A3 1.93212 -0.00056 -0.00296 -0.00345 -0.00645 1.92566 A4 1.93223 -0.00057 -0.00296 -0.00348 -0.00648 1.92575 A5 1.93224 -0.00057 -0.00296 -0.00349 -0.00650 1.92574 A6 1.58207 -0.00039 0.01378 -0.01924 -0.00547 1.57660 A7 1.58019 -0.00043 0.01372 -0.01924 -0.00554 1.57465 A8 1.93578 -0.00058 -0.00309 -0.00341 -0.00653 1.92925 A9 1.93576 -0.00058 -0.00308 -0.00340 -0.00652 1.92923 A10 1.93585 -0.00059 -0.00309 -0.00342 -0.00655 1.92930 A11 1.93578 -0.00058 -0.00308 -0.00340 -0.00651 1.92926 A12 2.07776 0.00206 0.00139 0.02192 0.02328 2.10104 A13 1.56047 0.00041 -0.01375 0.01924 0.00551 1.56598 A14 1.56045 0.00041 -0.01375 0.01924 0.00551 1.56596 D1 1.96290 -0.00087 0.00202 -0.01228 -0.01025 1.95265 D2 -1.96321 0.00087 -0.00201 0.01233 0.01030 -1.95290 D3 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00008 D4 -1.96300 0.00087 -0.00202 0.01230 0.01028 -1.95273 D5 1.96320 -0.00087 0.00202 -0.01232 -0.01029 1.95291 D6 0.00009 0.00000 0.00000 0.00000 0.00000 0.00008 D7 0.00009 0.00000 0.00000 0.00000 0.00000 0.00008 D8 -1.96676 0.00091 -0.00189 0.01233 0.01043 -1.95634 D9 1.96686 -0.00091 0.00190 -0.01230 -0.01040 1.95646 D10 -0.00009 0.00000 0.00000 0.00000 0.00000 -0.00008 D11 1.96670 -0.00091 0.00190 -0.01232 -0.01041 1.95628 D12 -1.96684 0.00091 -0.00190 0.01231 0.01040 -1.95643 Item Value Threshold Converged? Maximum Force 0.004390 0.000450 NO RMS Force 0.001674 0.000300 NO Maximum Displacement 0.031957 0.001800 NO RMS Displacement 0.013851 0.001200 NO Predicted change in Energy=-4.976963D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.884297 0.055924 0.219581 2 13 0 3.174770 2.346618 0.219344 3 17 0 0.155182 -0.673184 2.040443 4 17 0 0.154956 -0.673801 -1.600938 5 17 0 0.877485 2.350870 0.219200 6 17 0 3.179370 0.049422 0.219532 7 35 0 3.974134 3.146512 2.193003 8 35 0 3.974359 3.146104 -1.754390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.239374 0.000000 3 Cl 2.092545 4.642577 0.000000 4 Cl 2.092541 4.642805 3.641380 0.000000 5 Cl 2.294956 2.297288 3.603270 3.603274 0.000000 6 Cl 2.295083 2.297201 3.603275 3.603366 3.255048 7 Br 4.795125 2.274674 5.403494 6.601129 3.757417 8 Br 4.795232 2.274676 6.601048 5.403986 3.757403 6 7 8 6 Cl 0.000000 7 Br 3.757420 0.000000 8 Br 3.757368 3.947394 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 2.243721 -0.000035 0.000044 2 13 0 -0.995653 -0.000012 -0.000050 3 17 0 3.274987 1.820744 -0.000058 4 17 0 3.275291 -1.820636 0.000038 5 17 0 0.625640 -0.000120 1.627507 6 17 0 0.625582 -0.000121 -1.627541 7 35 0 -2.126341 1.973738 0.000035 8 35 0 -2.126528 -1.973656 -0.000007 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4897367 0.2751599 0.2023047 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 830.6625408678 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= 703 LenP2D= 4240. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.61D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000005 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=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41628846 A.U. after 10 cycles NFock= 10 Conv=0.44D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4240. 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 -0.000668030 -0.000679380 0.000002144 2 13 0.000701683 0.000706563 -0.000001371 3 17 0.000271011 0.000271739 0.000261632 4 17 0.000272282 0.000271626 -0.000262644 5 17 -0.000221452 -0.000138356 0.000000435 6 17 -0.000149536 -0.000226115 -0.000000143 7 35 -0.000103157 -0.000103358 0.000812756 8 35 -0.000102802 -0.000102719 -0.000812810 ------------------------------------------------------------------- Cartesian Forces: Max 0.000812810 RMS 0.000399865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001090673 RMS 0.000400117 Search for a local minimum. Step number 9 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 9 DE= -5.84D-04 DEPred=-4.98D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 2.4000D+00 3.2918D-01 Trust test= 1.17D+00 RLast= 1.10D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07217 0.08882 0.09572 0.10119 0.13420 Eigenvalues --- 0.16017 0.17088 0.17242 0.18154 0.18154 Eigenvalues --- 0.18158 0.18158 0.19989 0.20338 0.25029 Eigenvalues --- 2.53129 2.59439 2.84104 RFO step: Lambda=-4.07699841D-05 EMin= 7.21688744D-02 Quartic linear search produced a step of 0.13421. Iteration 1 RMS(Cart)= 0.00539871 RMS(Int)= 0.00001919 Iteration 2 RMS(Cart)= 0.00001521 RMS(Int)= 0.00000986 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000986 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95434 0.00004 0.00016 -0.00044 -0.00028 3.95406 R2 3.95433 0.00004 0.00016 -0.00043 -0.00028 3.95405 R3 4.33684 0.00002 0.00646 -0.00028 0.00618 4.34301 R4 4.33708 0.00001 0.00646 -0.00029 0.00617 4.34325 R5 4.34125 0.00034 0.00649 -0.00014 0.00635 4.34760 R6 4.34108 0.00034 0.00649 -0.00014 0.00635 4.34743 R7 4.29851 0.00063 -0.00174 0.00892 0.00718 4.30569 R8 4.29851 0.00063 -0.00174 0.00893 0.00718 4.30570 A1 2.11075 0.00088 0.00309 0.00544 0.00853 2.11928 A2 1.92574 -0.00025 -0.00087 -0.00110 -0.00198 1.92376 A3 1.92566 -0.00025 -0.00087 -0.00109 -0.00197 1.92369 A4 1.92575 -0.00025 -0.00087 -0.00110 -0.00199 1.92376 A5 1.92574 -0.00026 -0.00087 -0.00111 -0.00200 1.92374 A6 1.57660 -0.00017 -0.00073 -0.00363 -0.00438 1.57222 A7 1.57465 -0.00032 -0.00074 -0.00369 -0.00445 1.57020 A8 1.92925 -0.00030 -0.00088 -0.00146 -0.00235 1.92689 A9 1.92923 -0.00030 -0.00088 -0.00146 -0.00235 1.92688 A10 1.92930 -0.00030 -0.00088 -0.00147 -0.00236 1.92694 A11 1.92926 -0.00030 -0.00087 -0.00146 -0.00235 1.92692 A12 2.10104 0.00109 0.00312 0.00659 0.00972 2.11076 A13 1.56598 0.00025 0.00074 0.00366 0.00441 1.57039 A14 1.56596 0.00025 0.00074 0.00366 0.00441 1.57037 D1 1.95265 -0.00038 -0.00138 -0.00281 -0.00417 1.94848 D2 -1.95290 0.00039 0.00138 0.00283 0.00420 -1.94870 D3 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D4 -1.95273 0.00038 0.00138 0.00281 0.00418 -1.94854 D5 1.95291 -0.00038 -0.00138 -0.00282 -0.00419 1.94872 D6 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D7 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D8 -1.95634 0.00050 0.00140 0.00331 0.00469 -1.95164 D9 1.95646 -0.00050 -0.00140 -0.00330 -0.00468 1.95178 D10 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D11 1.95628 -0.00050 -0.00140 -0.00330 -0.00469 1.95159 D12 -1.95643 0.00050 0.00140 0.00330 0.00468 -1.95175 Item Value Threshold Converged? Maximum Force 0.001091 0.000450 NO RMS Force 0.000400 0.000300 NO Maximum Displacement 0.016596 0.001800 NO RMS Displacement 0.005398 0.001200 NO Predicted change in Energy=-2.770785D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.880097 0.051722 0.219590 2 13 0 3.178950 2.350801 0.219338 3 17 0 0.156512 -0.671835 2.044697 4 17 0 0.156320 -0.672456 -1.605191 5 17 0 0.878302 2.349945 0.219205 6 17 0 3.178444 0.050239 0.219533 7 35 0 3.972855 3.145218 2.201775 8 35 0 3.973071 3.144829 -1.763173 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.251229 0.000000 3 Cl 2.092397 4.647945 0.000000 4 Cl 2.092394 4.648148 3.649887 0.000000 5 Cl 2.298224 2.300648 3.603409 3.603413 0.000000 6 Cl 2.298348 2.300562 3.603428 3.603490 3.252584 7 Br 4.802493 2.278473 5.399912 6.605571 3.760226 8 Br 4.802619 2.278477 6.605521 5.400390 3.760220 6 7 8 6 Cl 0.000000 7 Br 3.760222 0.000000 8 Br 3.760191 3.964948 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 2.249265 -0.000040 0.000043 2 13 0 -1.001964 -0.000010 -0.000048 3 17 0 3.272706 1.824978 -0.000042 4 17 0 3.272965 -1.824909 0.000022 5 17 0 0.625319 -0.000120 1.626276 6 17 0 0.625261 -0.000120 -1.626308 7 35 0 -2.124907 1.982525 0.000028 8 35 0 -2.125127 -1.982423 -0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4867721 0.2753546 0.2018566 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 829.9711894410 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= 703 LenP2D= 4236. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.71D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000003 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41631664 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4236. 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 0.000238656 0.000227953 0.000001268 2 13 0.000392482 0.000397170 -0.000001545 3 17 0.000139712 0.000140169 0.000076811 4 17 0.000140614 0.000140171 -0.000077494 5 17 0.000011867 -0.000265838 0.000000418 6 17 -0.000276570 0.000007346 -0.000000024 7 35 -0.000323310 -0.000323634 -0.000285382 8 35 -0.000323450 -0.000323337 0.000285948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000397170 RMS 0.000227322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000535747 RMS 0.000240712 Search for a local minimum. Step number 10 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -2.82D-05 DEPred=-2.77D-05 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.65D-02 DXNew= 2.4000D+00 7.9428D-02 Trust test= 1.02D+00 RLast= 2.65D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05784 0.08882 0.10119 0.12039 0.13271 Eigenvalues --- 0.16072 0.17088 0.17196 0.18107 0.18107 Eigenvalues --- 0.18113 0.18113 0.20041 0.20339 0.25023 Eigenvalues --- 2.53395 2.59307 2.84104 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-4.34797908D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.99826 0.00174 Iteration 1 RMS(Cart)= 0.00267975 RMS(Int)= 0.00000255 Iteration 2 RMS(Cart)= 0.00000286 RMS(Int)= 0.00000029 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000029 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95406 -0.00003 0.00000 -0.00016 -0.00016 3.95389 R2 3.95405 -0.00003 0.00000 -0.00016 -0.00016 3.95389 R3 4.34301 -0.00037 -0.00001 0.00020 0.00019 4.34320 R4 4.34325 -0.00038 -0.00001 0.00019 0.00018 4.34343 R5 4.34760 -0.00015 -0.00001 0.00031 0.00030 4.34790 R6 4.34743 -0.00014 -0.00001 0.00032 0.00030 4.34774 R7 4.30569 -0.00047 -0.00001 -0.00367 -0.00369 4.30201 R8 4.30570 -0.00047 -0.00001 -0.00368 -0.00369 4.30201 A1 2.11928 0.00041 -0.00001 0.00317 0.00316 2.12244 A2 1.92376 -0.00019 0.00000 -0.00106 -0.00106 1.92270 A3 1.92369 -0.00019 0.00000 -0.00105 -0.00105 1.92264 A4 1.92376 -0.00019 0.00000 -0.00106 -0.00106 1.92271 A5 1.92374 -0.00019 0.00000 -0.00107 -0.00106 1.92268 A6 1.57222 0.00029 0.00001 0.00011 0.00011 1.57234 A7 1.57020 0.00019 0.00001 0.00005 0.00006 1.57026 A8 1.92689 -0.00021 0.00000 -0.00133 -0.00133 1.92556 A9 1.92688 -0.00021 0.00000 -0.00133 -0.00132 1.92556 A10 1.92694 -0.00021 0.00000 -0.00133 -0.00133 1.92561 A11 1.92692 -0.00021 0.00000 -0.00133 -0.00132 1.92559 A12 2.11076 0.00054 -0.00002 0.00402 0.00400 2.11477 A13 1.57039 -0.00024 -0.00001 -0.00008 -0.00009 1.57030 A14 1.57037 -0.00024 -0.00001 -0.00008 -0.00009 1.57028 D1 1.94848 -0.00011 0.00001 -0.00125 -0.00124 1.94724 D2 -1.94870 0.00011 -0.00001 0.00127 0.00126 -1.94745 D3 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D4 -1.94854 0.00011 -0.00001 0.00125 0.00124 -1.94730 D5 1.94872 -0.00011 0.00001 -0.00126 -0.00125 1.94747 D6 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D7 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D8 -1.95164 0.00018 -0.00001 0.00161 0.00160 -1.95004 D9 1.95178 -0.00018 0.00001 -0.00161 -0.00160 1.95018 D10 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D11 1.95159 -0.00018 0.00001 -0.00161 -0.00160 1.94999 D12 -1.95175 0.00018 -0.00001 0.00161 0.00160 -1.95015 Item Value Threshold Converged? Maximum Force 0.000536 0.000450 NO RMS Force 0.000241 0.000300 YES Maximum Displacement 0.005884 0.001800 NO RMS Displacement 0.002679 0.001200 NO Predicted change in Energy=-5.217554D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.880445 0.052070 0.219595 2 13 0 3.179327 2.351178 0.219334 3 17 0 0.158916 -0.669420 2.046235 4 17 0 0.158746 -0.670041 -1.606730 5 17 0 0.878518 2.350392 0.219209 6 17 0 3.178889 0.050455 0.219534 7 35 0 3.969751 3.142105 2.202318 8 35 0 3.969958 3.141723 -1.763720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.251270 0.000000 3 Cl 2.092311 4.645908 0.000000 4 Cl 2.092309 4.646094 3.652964 0.000000 5 Cl 2.298323 2.300809 3.602098 3.602103 0.000000 6 Cl 2.298445 2.300723 3.602123 3.602169 3.252909 7 Br 4.798262 2.276523 5.392082 6.600383 3.757027 8 Br 4.798394 2.276525 6.600349 5.392544 3.757022 6 7 8 6 Cl 0.000000 7 Br 3.757019 0.000000 8 Br 3.756997 3.966038 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 2.247782 -0.000041 0.000043 2 13 0 -1.003488 -0.000010 -0.000047 3 17 0 3.268314 1.826507 -0.000033 4 17 0 3.268546 -1.826457 0.000012 5 17 0 0.623860 -0.000119 1.626439 6 17 0 0.623804 -0.000118 -1.626470 7 35 0 -2.121494 1.983074 0.000023 8 35 0 -2.121726 -1.982964 0.000003 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4864109 0.2760282 0.2021620 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 830.1659633363 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= 703 LenP2D= 4236. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.70D-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= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41632368 A.U. after 7 cycles NFock= 7 Conv=0.59D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4236. 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 0.000378139 0.000367654 0.000000782 2 13 -0.000030706 -0.000026166 -0.000001002 3 17 0.000066984 0.000067330 0.000046797 4 17 0.000067650 0.000067353 -0.000047278 5 17 -0.000023712 -0.000278708 0.000000410 6 17 -0.000289156 -0.000028173 0.000000083 7 35 -0.000084591 -0.000084746 0.000097081 8 35 -0.000084607 -0.000084544 -0.000096871 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378139 RMS 0.000146123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000382281 RMS 0.000155802 Search for a local minimum. Step number 11 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -7.04D-06 DEPred=-5.22D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 9.03D-03 DXNew= 2.4000D+00 2.7086D-02 Trust test= 1.35D+00 RLast= 9.03D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05741 0.08882 0.10119 0.11465 0.13768 Eigenvalues --- 0.16082 0.16259 0.17088 0.17640 0.18103 Eigenvalues --- 0.18103 0.18110 0.18110 0.20050 0.20519 Eigenvalues --- 2.52967 2.59313 2.84103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-2.22675704D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.53592 -0.50065 -0.03527 Iteration 1 RMS(Cart)= 0.00351523 RMS(Int)= 0.00000257 Iteration 2 RMS(Cart)= 0.00000253 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95389 -0.00001 -0.00010 0.00019 0.00009 3.95399 R2 3.95389 -0.00001 -0.00010 0.00019 0.00009 3.95398 R3 4.34320 -0.00037 0.00032 -0.00192 -0.00160 4.34160 R4 4.34343 -0.00038 0.00032 -0.00193 -0.00161 4.34182 R5 4.34790 -0.00011 0.00039 -0.00178 -0.00139 4.34651 R6 4.34774 -0.00010 0.00039 -0.00177 -0.00139 4.34635 R7 4.30201 0.00003 -0.00172 0.00140 -0.00032 4.30168 R8 4.30201 0.00003 -0.00172 0.00140 -0.00033 4.30168 A1 2.12244 0.00021 0.00199 0.00091 0.00290 2.12534 A2 1.92270 -0.00012 -0.00064 -0.00054 -0.00117 1.92153 A3 1.92264 -0.00012 -0.00063 -0.00053 -0.00116 1.92148 A4 1.92271 -0.00012 -0.00064 -0.00054 -0.00117 1.92153 A5 1.92268 -0.00012 -0.00064 -0.00054 -0.00118 1.92149 A6 1.57234 0.00028 -0.00009 0.00129 0.00120 1.57353 A7 1.57026 0.00016 -0.00012 0.00122 0.00109 1.57136 A8 1.92556 -0.00013 -0.00079 -0.00079 -0.00159 1.92398 A9 1.92556 -0.00013 -0.00079 -0.00079 -0.00158 1.92398 A10 1.92561 -0.00013 -0.00080 -0.00079 -0.00159 1.92402 A11 1.92559 -0.00013 -0.00079 -0.00079 -0.00158 1.92401 A12 2.11477 0.00032 0.00249 0.00172 0.00421 2.11898 A13 1.57030 -0.00022 0.00011 -0.00125 -0.00114 1.56916 A14 1.57028 -0.00022 0.00011 -0.00125 -0.00114 1.56914 D1 1.94724 -0.00003 -0.00081 -0.00014 -0.00095 1.94629 D2 -1.94745 0.00004 0.00082 0.00015 0.00097 -1.94647 D3 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D4 -1.94730 0.00003 0.00081 0.00014 0.00096 -1.94634 D5 1.94747 -0.00003 -0.00082 -0.00015 -0.00097 1.94651 D6 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D7 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D8 -1.95004 0.00010 0.00102 0.00048 0.00151 -1.94853 D9 1.95018 -0.00010 -0.00102 -0.00048 -0.00150 1.94868 D10 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D11 1.94999 -0.00010 -0.00102 -0.00048 -0.00150 1.94849 D12 -1.95015 0.00010 0.00102 0.00048 0.00151 -1.94864 Item Value Threshold Converged? Maximum Force 0.000382 0.000450 YES RMS Force 0.000156 0.000300 YES Maximum Displacement 0.007123 0.001800 NO RMS Displacement 0.003516 0.001200 NO Predicted change in Energy=-3.320766D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.881804 0.053428 0.219601 2 13 0 3.178576 2.350429 0.219330 3 17 0 0.162117 -0.666205 2.047755 4 17 0 0.161977 -0.666825 -1.608252 5 17 0 0.878502 2.350899 0.219215 6 17 0 3.179393 0.050439 0.219537 7 35 0 3.965994 3.138335 2.204514 8 35 0 3.966189 3.137963 -1.765924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.248288 0.000000 3 Cl 2.092360 4.641363 0.000000 4 Cl 2.092358 4.641525 3.656007 0.000000 5 Cl 2.297473 2.300074 3.599956 3.599959 0.000000 6 Cl 2.297591 2.299990 3.599988 3.600011 3.253646 7 Br 4.792573 2.276352 5.382247 6.594465 3.754207 8 Br 4.792713 2.276352 6.594453 5.382685 3.754205 6 7 8 6 Cl 0.000000 7 Br 3.754194 0.000000 8 Br 3.754185 3.970438 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 2.244671 -0.000043 0.000043 2 13 0 -1.003617 -0.000009 -0.000046 3 17 0 3.262596 1.828016 -0.000021 4 17 0 3.262790 -1.827992 0.000000 5 17 0 0.622323 -0.000116 1.626809 6 17 0 0.622269 -0.000115 -1.626837 7 35 0 -2.117353 1.985279 0.000017 8 35 0 -2.117600 -1.985159 0.000008 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4855460 0.2769050 0.2024952 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 830.4937412429 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= 703 LenP2D= 4238. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.68D-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 0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41632779 A.U. after 7 cycles NFock= 7 Conv=0.87D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4238. 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 0.000290320 0.000280099 0.000000194 2 13 -0.000005099 -0.000000573 -0.000000508 3 17 0.000006071 0.000006283 -0.000007504 4 17 0.000006422 0.000006333 0.000007270 5 17 -0.000108224 -0.000193966 0.000000372 6 17 -0.000203993 -0.000112618 0.000000215 7 35 0.000007250 0.000007173 0.000075569 8 35 0.000007254 0.000007268 -0.000075606 ------------------------------------------------------------------- Cartesian Forces: Max 0.000290320 RMS 0.000107684 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000234993 RMS 0.000072468 Search for a local minimum. Step number 12 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 DE= -4.10D-06 DEPred=-3.32D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 8.30D-03 DXNew= 2.4000D+00 2.4913D-02 Trust test= 1.24D+00 RLast= 8.30D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05960 0.08834 0.08882 0.10119 0.13806 Eigenvalues --- 0.14517 0.16085 0.17088 0.17418 0.18107 Eigenvalues --- 0.18107 0.18116 0.18116 0.20052 0.20562 Eigenvalues --- 2.52408 2.59349 2.84103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-3.57947945D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.57389 -0.87807 0.25245 0.05173 Iteration 1 RMS(Cart)= 0.00121412 RMS(Int)= 0.00000089 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95399 -0.00001 0.00012 -0.00010 0.00001 3.95400 R2 3.95398 -0.00001 0.00012 -0.00010 0.00001 3.95400 R3 4.34160 -0.00023 -0.00130 0.00001 -0.00129 4.34031 R4 4.34182 -0.00023 -0.00130 0.00000 -0.00130 4.34052 R5 4.34651 0.00004 -0.00122 0.00011 -0.00111 4.34540 R6 4.34635 0.00005 -0.00122 0.00011 -0.00110 4.34525 R7 4.30168 0.00007 0.00056 0.00000 0.00056 4.30225 R8 4.30168 0.00007 0.00056 0.00000 0.00057 4.30225 A1 2.12534 0.00001 0.00026 -0.00007 0.00020 2.12553 A2 1.92153 -0.00003 -0.00025 0.00001 -0.00024 1.92129 A3 1.92148 -0.00003 -0.00025 0.00001 -0.00024 1.92124 A4 1.92153 -0.00003 -0.00025 0.00001 -0.00024 1.92129 A5 1.92149 -0.00003 -0.00025 0.00001 -0.00024 1.92125 A6 1.57353 0.00016 0.00088 0.00008 0.00095 1.57449 A7 1.57136 0.00003 0.00084 0.00003 0.00087 1.57222 A8 1.92398 -0.00003 -0.00039 -0.00003 -0.00041 1.92357 A9 1.92398 -0.00003 -0.00038 -0.00003 -0.00041 1.92357 A10 1.92402 -0.00003 -0.00039 -0.00003 -0.00041 1.92361 A11 1.92401 -0.00003 -0.00038 -0.00003 -0.00041 1.92361 A12 2.11898 0.00006 0.00070 0.00007 0.00076 2.11974 A13 1.56916 -0.00010 -0.00086 -0.00005 -0.00091 1.56824 A14 1.56914 -0.00010 -0.00086 -0.00005 -0.00091 1.56823 D1 1.94629 0.00002 0.00005 0.00004 0.00009 1.94639 D2 -1.94647 -0.00002 -0.00004 -0.00004 -0.00008 -1.94655 D3 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D4 -1.94634 -0.00002 -0.00005 -0.00004 -0.00009 -1.94643 D5 1.94651 0.00002 0.00004 0.00004 0.00008 1.94659 D6 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D7 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D8 -1.94853 0.00002 0.00014 0.00002 0.00016 -1.94837 D9 1.94868 -0.00002 -0.00013 -0.00002 -0.00016 1.94852 D10 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D11 1.94849 -0.00002 -0.00013 -0.00002 -0.00016 1.94833 D12 -1.94864 0.00002 0.00013 0.00002 0.00016 -1.94848 Item Value Threshold Converged? Maximum Force 0.000235 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.002241 0.001800 NO RMS Displacement 0.001214 0.001200 NO Predicted change in Energy=-5.031749D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.882734 0.054357 0.219603 2 13 0 3.177824 2.349679 0.219328 3 17 0 0.163164 -0.665152 2.047860 4 17 0 0.163039 -0.665769 -1.608361 5 17 0 0.878336 2.351144 0.219220 6 17 0 3.179636 0.050273 0.219539 7 35 0 3.964815 3.137152 2.205196 8 35 0 3.965003 3.136781 -1.766612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245912 0.000000 3 Cl 2.092366 4.639064 0.000000 4 Cl 2.092366 4.639213 3.656221 0.000000 5 Cl 2.296791 2.299489 3.599089 3.599092 0.000000 6 Cl 2.296906 2.299406 3.599124 3.599138 3.254226 7 Br 4.790138 2.276650 5.379110 6.592338 3.753433 8 Br 4.790279 2.276651 6.592335 5.379531 3.753434 6 7 8 6 Cl 0.000000 7 Br 3.753419 0.000000 8 Br 3.753416 3.971808 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 2.242984 -0.000043 0.000042 2 13 0 -1.002928 -0.000008 -0.000045 3 17 0 3.260741 1.828117 -0.000016 4 17 0 3.260916 -1.828104 -0.000005 5 17 0 0.621894 -0.000113 1.627100 6 17 0 0.621842 -0.000112 -1.627126 7 35 0 -2.116052 1.985965 0.000015 8 35 0 -2.116302 -1.985843 0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4853023 0.2771980 0.2026201 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 830.6609179794 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= 703 LenP2D= 4238. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.66D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41632834 A.U. after 6 cycles NFock= 6 Conv=0.91D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4238. 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 0.000158313 0.000148355 -0.000000017 2 13 0.000148277 0.000152842 -0.000000481 3 17 -0.000005278 -0.000005130 -0.000002116 4 17 -0.000005057 -0.000005074 0.000001977 5 17 -0.000144787 -0.000139632 0.000000331 6 17 -0.000149353 -0.000149165 0.000000251 7 35 -0.000001020 -0.000001088 0.000000842 8 35 -0.000001097 -0.000001107 -0.000000788 ------------------------------------------------------------------- Cartesian Forces: Max 0.000158313 RMS 0.000086013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000132997 RMS 0.000047155 Search for a local minimum. Step number 13 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 DE= -5.57D-07 DEPred=-5.03D-07 R= 1.11D+00 Trust test= 1.11D+00 RLast= 3.37D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05866 0.08561 0.08882 0.10119 0.13614 Eigenvalues --- 0.14278 0.16080 0.17088 0.17415 0.18113 Eigenvalues --- 0.18113 0.18124 0.18124 0.20048 0.20679 Eigenvalues --- 2.46240 2.59377 2.84100 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-4.92512536D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.22351 -0.33103 0.16598 -0.04918 -0.00929 Iteration 1 RMS(Cart)= 0.00005576 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95400 0.00000 -0.00002 0.00003 0.00001 3.95401 R2 3.95400 0.00000 -0.00002 0.00003 0.00001 3.95401 R3 4.34031 -0.00012 -0.00005 -0.00005 -0.00010 4.34021 R4 4.34052 -0.00013 -0.00005 -0.00006 -0.00010 4.34042 R5 4.34540 0.00013 -0.00002 0.00005 0.00003 4.34543 R6 4.34525 0.00013 -0.00002 0.00005 0.00003 4.34528 R7 4.30225 0.00000 0.00001 -0.00001 0.00000 4.30225 R8 4.30225 0.00000 0.00001 -0.00001 0.00000 4.30225 A1 2.12553 -0.00001 0.00000 -0.00005 -0.00005 2.12548 A2 1.92129 -0.00001 -0.00001 0.00001 0.00000 1.92129 A3 1.92124 -0.00001 -0.00001 0.00001 0.00001 1.92125 A4 1.92129 -0.00001 -0.00001 0.00001 0.00000 1.92130 A5 1.92125 -0.00001 -0.00001 0.00001 0.00000 1.92126 A6 1.57449 0.00006 0.00005 0.00002 0.00007 1.57456 A7 1.57222 -0.00006 0.00004 -0.00003 0.00001 1.57223 A8 1.92357 0.00001 -0.00002 -0.00001 -0.00003 1.92354 A9 1.92357 0.00001 -0.00002 -0.00001 -0.00003 1.92354 A10 1.92361 0.00001 -0.00002 -0.00001 -0.00003 1.92358 A11 1.92361 0.00001 -0.00002 -0.00001 -0.00003 1.92358 A12 2.11974 0.00000 0.00004 0.00004 0.00008 2.11982 A13 1.56824 0.00000 -0.00004 0.00001 -0.00004 1.56821 A14 1.56823 0.00000 -0.00004 0.00001 -0.00004 1.56819 D1 1.94639 0.00002 0.00001 0.00003 0.00004 1.94642 D2 -1.94655 -0.00001 -0.00001 -0.00002 -0.00003 -1.94658 D3 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D4 -1.94643 -0.00002 -0.00001 -0.00002 -0.00004 -1.94647 D5 1.94659 0.00001 0.00001 0.00002 0.00003 1.94662 D6 0.00008 0.00000 0.00000 0.00000 0.00000 0.00007 D7 0.00008 0.00000 0.00000 0.00000 0.00000 0.00007 D8 -1.94837 0.00001 0.00001 0.00002 0.00003 -1.94834 D9 1.94852 -0.00001 -0.00001 -0.00002 -0.00003 1.94849 D10 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D11 1.94833 -0.00001 -0.00001 -0.00002 -0.00003 1.94830 D12 -1.94848 0.00001 0.00001 0.00002 0.00003 -1.94845 Item Value Threshold Converged? Maximum Force 0.000133 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.000122 0.001800 YES RMS Displacement 0.000056 0.001200 YES Predicted change in Energy=-1.662682D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.0924 -DE/DX = 0.0 ! ! R2 R(1,4) 2.0924 -DE/DX = 0.0 ! ! R3 R(1,5) 2.2968 -DE/DX = -0.0001 ! ! R4 R(1,6) 2.2969 -DE/DX = -0.0001 ! ! R5 R(2,5) 2.2995 -DE/DX = 0.0001 ! ! R6 R(2,6) 2.2994 -DE/DX = 0.0001 ! ! R7 R(2,7) 2.2767 -DE/DX = 0.0 ! ! R8 R(2,8) 2.2767 -DE/DX = 0.0 ! ! A1 A(3,1,4) 121.7841 -DE/DX = 0.0 ! ! A2 A(3,1,5) 110.0817 -DE/DX = 0.0 ! ! A3 A(3,1,6) 110.079 -DE/DX = 0.0 ! ! A4 A(4,1,5) 110.0819 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.0796 -DE/DX = 0.0 ! ! A6 A(5,1,6) 90.2116 -DE/DX = 0.0001 ! ! A7 A(5,2,6) 90.0817 -DE/DX = -0.0001 ! ! A8 A(5,2,7) 110.2123 -DE/DX = 0.0 ! ! A9 A(5,2,8) 110.2123 -DE/DX = 0.0 ! ! A10 A(6,2,7) 110.2147 -DE/DX = 0.0 ! ! A11 A(6,2,8) 110.2145 -DE/DX = 0.0 ! ! A12 A(7,2,8) 121.4522 -DE/DX = 0.0 ! ! A13 A(1,5,2) 89.8538 -DE/DX = 0.0 ! ! A14 A(1,6,2) 89.853 -DE/DX = 0.0 ! ! D1 D(3,1,5,2) 111.5197 -DE/DX = 0.0 ! ! D2 D(4,1,5,2) -111.529 -DE/DX = 0.0 ! ! D3 D(6,1,5,2) -0.0043 -DE/DX = 0.0 ! ! D4 D(3,1,6,2) -111.5222 -DE/DX = 0.0 ! ! D5 D(4,1,6,2) 111.5312 -DE/DX = 0.0 ! ! D6 D(5,1,6,2) 0.0043 -DE/DX = 0.0 ! ! D7 D(6,2,5,1) 0.0043 -DE/DX = 0.0 ! ! D8 D(7,2,5,1) -111.6335 -DE/DX = 0.0 ! ! D9 D(8,2,5,1) 111.642 -DE/DX = 0.0 ! ! D10 D(5,2,6,1) -0.0043 -DE/DX = 0.0 ! ! D11 D(7,2,6,1) 111.6313 -DE/DX = 0.0 ! ! D12 D(8,2,6,1) -111.64 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.882734 0.054357 0.219603 2 13 0 3.177824 2.349679 0.219328 3 17 0 0.163164 -0.665152 2.047860 4 17 0 0.163039 -0.665769 -1.608361 5 17 0 0.878336 2.351144 0.219220 6 17 0 3.179636 0.050273 0.219539 7 35 0 3.964815 3.137152 2.205196 8 35 0 3.965003 3.136781 -1.766612 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245912 0.000000 3 Cl 2.092366 4.639064 0.000000 4 Cl 2.092366 4.639213 3.656221 0.000000 5 Cl 2.296791 2.299489 3.599089 3.599092 0.000000 6 Cl 2.296906 2.299406 3.599124 3.599138 3.254226 7 Br 4.790138 2.276650 5.379110 6.592338 3.753433 8 Br 4.790279 2.276651 6.592335 5.379531 3.753434 6 7 8 6 Cl 0.000000 7 Br 3.753419 0.000000 8 Br 3.753416 3.971808 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 2.242984 -0.000043 0.000042 2 13 0 -1.002928 -0.000008 -0.000045 3 17 0 3.260741 1.828117 -0.000016 4 17 0 3.260916 -1.828104 -0.000005 5 17 0 0.621894 -0.000113 1.627100 6 17 0 0.621842 -0.000112 -1.627126 7 35 0 -2.116052 1.985965 0.000015 8 35 0 -2.116302 -1.985843 0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4853023 0.2771980 0.2026201 ********************************************************************** 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 -- -101.59173-101.59171-101.53695-101.53695 -56.16349 Alpha occ. eigenvalues -- -56.16324 -9.52747 -9.52741 -9.47071 -9.47071 Alpha occ. eigenvalues -- -7.28544 -7.28543 -7.28456 -7.28455 -7.28113 Alpha occ. eigenvalues -- -7.28110 -7.23034 -7.23032 -7.22569 -7.22567 Alpha occ. eigenvalues -- -7.22547 -7.22545 -4.25242 -4.25000 -2.80617 Alpha occ. eigenvalues -- -2.80544 -2.80424 -2.80407 -2.80330 -2.80138 Alpha occ. eigenvalues -- -0.91061 -0.88769 -0.84045 -0.83121 -0.78514 Alpha occ. eigenvalues -- -0.77545 -0.51172 -0.50781 -0.46388 -0.43368 Alpha occ. eigenvalues -- -0.43038 -0.41226 -0.40206 -0.40135 -0.39706 Alpha occ. eigenvalues -- -0.36809 -0.35855 -0.35698 -0.34666 -0.34010 Alpha occ. eigenvalues -- -0.33059 -0.32863 -0.31885 -0.31291 Alpha virt. eigenvalues -- -0.06618 -0.04470 -0.03244 0.01262 0.02143 Alpha virt. eigenvalues -- 0.02842 0.02960 0.05097 0.08385 0.11549 Alpha virt. eigenvalues -- 0.13460 0.14631 0.14971 0.17045 0.18287 Alpha virt. eigenvalues -- 0.19591 0.27892 0.32439 0.32598 0.33279 Alpha virt. eigenvalues -- 0.34207 0.36342 0.36672 0.37528 0.37807 Alpha virt. eigenvalues -- 0.41415 0.43043 0.43268 0.47036 0.48973 Alpha virt. eigenvalues -- 0.51587 0.51786 0.52023 0.53836 0.54735 Alpha virt. eigenvalues -- 0.54960 0.55371 0.55527 0.57972 0.60419 Alpha virt. eigenvalues -- 0.62342 0.62491 0.63268 0.64093 0.65917 Alpha virt. eigenvalues -- 0.66316 0.69515 0.75098 0.79511 0.80660 Alpha virt. eigenvalues -- 0.81889 0.82511 0.84970 0.85091 0.85140 Alpha virt. eigenvalues -- 0.85256 0.85667 0.89876 0.92643 0.96392 Alpha virt. eigenvalues -- 0.98007 1.01090 1.05224 1.06997 1.09214 Alpha virt. eigenvalues -- 1.14474 1.24631 1.27705 19.30725 19.39553 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.269053 -0.045356 0.423974 0.423974 0.204124 0.204081 2 Al -0.045356 11.316597 -0.003772 -0.003772 0.194023 0.194058 3 Cl 0.423974 -0.003772 16.817001 -0.017233 -0.018312 -0.018311 4 Cl 0.423974 -0.003772 -0.017233 16.816998 -0.018312 -0.018310 5 Cl 0.204124 0.194023 -0.018312 -0.018312 16.884027 -0.050101 6 Cl 0.204081 0.194058 -0.018311 -0.018310 -0.050101 16.884048 7 Br -0.002433 0.443870 -0.000004 -0.000002 -0.018284 -0.018285 8 Br -0.002435 0.443873 -0.000002 -0.000004 -0.018284 -0.018285 7 8 1 Al -0.002433 -0.002435 2 Al 0.443870 0.443873 3 Cl -0.000004 -0.000002 4 Cl -0.000002 -0.000004 5 Cl -0.018284 -0.018284 6 Cl -0.018285 -0.018285 7 Br 6.763389 -0.017732 8 Br -0.017732 6.763387 Mulliken charges: 1 1 Al 0.525018 2 Al 0.460477 3 Cl -0.183341 4 Cl -0.183340 5 Cl -0.158882 6 Cl -0.158897 7 Br -0.150518 8 Br -0.150518 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.525018 2 Al 0.460477 3 Cl -0.183341 4 Cl -0.183340 5 Cl -0.158882 6 Cl -0.158897 7 Br -0.150518 8 Br -0.150518 Electronic spatial extent (au): = 3014.9421 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2154 Y= -0.0002 Z= 0.0001 Tot= 0.2154 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.5840 YY= -114.6676 ZZ= -102.9050 XY= -0.0001 XZ= 0.0005 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1985 YY= -3.2821 ZZ= 8.4805 XY= -0.0001 XZ= 0.0005 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -159.4367 YYY= 0.0041 ZZZ= 0.0012 XYY= -52.5658 XXY= 0.0025 XXZ= 0.0009 XZZ= -45.4170 YZZ= 0.0012 YYZ= 0.0004 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3215.2966 YYYY= -1366.0433 ZZZZ= -521.3091 XXXY= 0.0107 XXXZ= 0.0010 YYYX= 0.0089 YYYZ= 0.0003 ZZZX= -0.0014 ZZZY= 0.0003 XXYY= -778.4361 XXZZ= -587.9722 YYZZ= -322.9593 XXYZ= 0.0002 YYXZ= -0.0017 ZZXY= 0.0024 N-N= 8.306609179794D+02 E-N=-7.244761689110D+03 KE= 2.329925080838D+03 1\1\GINC-CX1-29-9-4\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\06-Mar-2014\ 0\\# opt b3lyp/gen geom=connectivity gfinput pseudo=read\\Isomer 2 Opt imisation\\0,1\Al,0.8827340503,0.0543569947,0.2196034041\Al,3.17782439 95,2.3496787047,0.2193284815\Cl,0.1631640714,-0.6651524464,2.047860158 7\Cl,0.1630391882,-0.6657689192,-1.6083605651\Cl,0.878336338,2.3511440 645,0.2192195268\Cl,3.1796362646,0.0502730668,0.2195394305\Br,3.964814 8286,3.1371515979,2.2051959571\Br,3.9650029693,3.136780867,-1.76661207 36\\Version=ES64L-G09RevD.01\State=1-A\HF=-2352.4163283\RMSD=9.102e-09 \RMSF=8.601e-05\Dipole=-0.0599394,-0.059909,-0.0000629\Quadrupole=1.22 12349,1.2189085,-2.4401434,-5.0849979,0.0007708,-0.000433\PG=C01 [X(Al 2Br2Cl4)]\\@ ... SUBJECTS WHICH DISCLOSE THEIR FULL POWER, MEANING AND BEAUTY AS SOON AS THEY ARE PRESENTED TO THE MIND HAVE VERY LITTLE OF THOSE QUALITIES TO DISCLOSE. -- CHARLES DUTTON (1882) Job cpu time: 0 days 0 hours 8 minutes 31.6 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 6 15:59:34 2014.