Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/88862/Gau-24273.inp" -scrdir="/home/scan-user-1/run/88862/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 24274. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 2-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6623259.cx1b/rwf ------------------------------------------------------------------ # opt(maxcycle=50) b3lyp/gen geom=connectivity pseudo=read gfinput ------------------------------------------------------------------ 1/6=50,14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/6=50,14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/6=50,14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Isomer2optimisation ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -0.29508 0.11475 0. Al 1.2481 1.65794 0. Cl -0.29512 1.65794 -0.00027 Cl 2.16173 2.57239 1.82939 Cl 2.1621 2.57159 -1.82961 Cl -1.20923 -0.79963 -1.82916 Br -1.26974 -0.86056 1.95216 Br 1.24817 0.11475 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5432 estimate D2E/DX2 ! ! R2 R(1,6) 2.24 estimate D2E/DX2 ! ! R3 R(1,7) 2.39 estimate D2E/DX2 ! ! R4 R(1,8) 1.5432 estimate D2E/DX2 ! ! R5 R(2,3) 1.5432 estimate D2E/DX2 ! ! R6 R(2,4) 2.24 estimate D2E/DX2 ! ! R7 R(2,5) 2.24 estimate D2E/DX2 ! ! R8 R(2,8) 1.5432 estimate D2E/DX2 ! ! A1 A(3,1,6) 114.0826 estimate D2E/DX2 ! ! A2 A(3,1,7) 114.0925 estimate D2E/DX2 ! ! A3 A(3,1,8) 90.0016 estimate D2E/DX2 ! ! A4 A(6,1,7) 109.5109 estimate D2E/DX2 ! ! A5 A(6,1,8) 114.0856 estimate D2E/DX2 ! ! A6 A(7,1,8) 114.0671 estimate D2E/DX2 ! ! A7 A(3,2,4) 114.0802 estimate D2E/DX2 ! ! A8 A(3,2,5) 114.0724 estimate D2E/DX2 ! ! A9 A(3,2,8) 90.0022 estimate D2E/DX2 ! ! A10 A(4,2,5) 109.5196 estimate D2E/DX2 ! ! A11 A(4,2,8) 114.093 estimate D2E/DX2 ! ! A12 A(5,2,8) 114.0706 estimate D2E/DX2 ! ! A13 A(1,3,2) 89.9985 estimate D2E/DX2 ! ! A14 A(1,8,2) 89.9977 estimate D2E/DX2 ! ! D1 D(6,1,3,2) -116.5628 estimate D2E/DX2 ! ! D2 D(7,1,3,2) 116.5243 estimate D2E/DX2 ! ! D3 D(8,1,3,2) -0.01 estimate D2E/DX2 ! ! D4 D(3,1,8,2) 0.01 estimate D2E/DX2 ! ! D5 D(6,1,8,2) 116.5601 estimate D2E/DX2 ! ! D6 D(7,1,8,2) -116.547 estimate D2E/DX2 ! ! D7 D(4,2,3,1) -116.5508 estimate D2E/DX2 ! ! D8 D(5,2,3,1) 116.544 estimate D2E/DX2 ! ! D9 D(8,2,3,1) 0.01 estimate D2E/DX2 ! ! D10 D(3,2,8,1) -0.01 estimate D2E/DX2 ! ! D11 D(4,2,8,1) 116.5393 estimate D2E/DX2 ! ! D12 D(5,2,8,1) -116.5456 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 50 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.295082 0.114754 0.000000 2 13 0 1.248104 1.657944 0.000000 3 17 0 -0.295125 1.657941 -0.000270 4 17 0 2.161735 2.572392 1.829389 5 17 0 2.162097 2.571590 -1.829609 6 17 0 -1.209228 -0.799632 -1.829163 7 35 0 -1.269738 -0.860557 1.952156 8 35 0 1.248165 0.114754 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.182397 0.000000 3 Cl 1.543187 1.543229 0.000000 4 Cl 3.927162 2.240000 3.196879 0.000000 5 Cl 3.926989 2.240000 3.196744 3.658997 0.000000 6 Cl 2.240000 3.927339 3.196888 6.009903 4.767700 7 Br 2.390000 4.061193 3.332367 4.855432 6.152956 8 Br 1.543247 1.543190 2.182469 3.197070 3.196683 6 7 8 6 Cl 0.000000 7 Br 3.782294 0.000000 8 Br 3.196985 3.331964 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.699849 0.469560 -0.116148 2 13 0 -1.371237 -0.218251 -0.135641 3 17 0 -0.321110 0.112754 -1.216948 4 17 0 -2.021681 -2.361671 -0.119082 5 17 0 -3.173995 1.110682 -0.175622 6 17 0 1.350672 2.612861 -0.133108 7 35 0 2.623287 -0.948397 -0.072765 8 35 0 -0.350374 0.138807 0.965170 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7375777 0.3864397 0.2911725 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 930.2374928700 Hartrees. 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= 700 LenP2D= 4355. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 9.82D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=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) = -2350.78185819 A.U. after 13 cycles NFock= 13 Conv=0.85D-08 -V/T= 2.0059 ********************************************************************** 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 -- -101.62395-101.52296-101.52268-101.52246 -56.15864 Alpha occ. eigenvalues -- -56.15613 -9.61434 -9.45502 -9.45474 -9.45453 Alpha occ. eigenvalues -- -7.36760 -7.36752 -7.36120 -7.21466 -7.21439 Alpha occ. eigenvalues -- -7.21416 -7.21014 -7.21006 -7.20987 -7.20979 Alpha occ. eigenvalues -- -7.20966 -7.20958 -4.33244 -4.33104 -2.89634 Alpha occ. eigenvalues -- -2.89079 -2.88517 -2.88080 -2.86265 -2.86178 Alpha occ. eigenvalues -- -1.19636 -1.00060 -0.82180 -0.81490 -0.81081 Alpha occ. eigenvalues -- -0.76638 -0.66721 -0.66398 -0.64841 -0.59574 Alpha occ. eigenvalues -- -0.50954 -0.43305 -0.42238 -0.39268 -0.38453 Alpha occ. eigenvalues -- -0.35745 -0.34654 -0.34159 -0.33501 -0.33335 Alpha occ. eigenvalues -- -0.32930 -0.32140 -0.31013 -0.30518 Alpha virt. eigenvalues -- -0.05856 -0.00547 -0.00111 0.01079 0.01916 Alpha virt. eigenvalues -- 0.03113 0.04855 0.04998 0.07320 0.08078 Alpha virt. eigenvalues -- 0.11031 0.13912 0.14833 0.18002 0.18339 Alpha virt. eigenvalues -- 0.20009 0.24398 0.25165 0.26414 0.28594 Alpha virt. eigenvalues -- 0.29631 0.31618 0.36332 0.36710 0.39711 Alpha virt. eigenvalues -- 0.40697 0.42213 0.43971 0.45410 0.47631 Alpha virt. eigenvalues -- 0.51687 0.52427 0.53173 0.54318 0.56666 Alpha virt. eigenvalues -- 0.58249 0.60170 0.60378 0.61173 0.63759 Alpha virt. eigenvalues -- 0.66225 0.67344 0.68186 0.69135 0.80040 Alpha virt. eigenvalues -- 0.81560 0.82995 0.86385 0.86927 0.87013 Alpha virt. eigenvalues -- 0.87464 0.87679 0.87980 0.89548 0.91559 Alpha virt. eigenvalues -- 0.92957 0.93349 0.94840 1.00259 1.02471 Alpha virt. eigenvalues -- 1.04055 1.08928 1.12100 1.20596 1.23995 Alpha virt. eigenvalues -- 1.41929 1.50496 1.62180 19.38200 20.43237 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 12.915360 -0.687423 0.301214 -0.013258 -0.016333 0.386537 2 Al -0.687423 12.845800 0.329332 0.387436 0.391706 -0.017665 3 Cl 0.301214 0.329332 15.914816 -0.025104 -0.025473 -0.025565 4 Cl -0.013258 0.387436 -0.025104 16.963342 -0.021364 -0.000068 5 Cl -0.016333 0.391706 -0.025473 -0.021364 16.964132 -0.000067 6 Cl 0.386537 -0.017665 -0.025565 -0.000068 -0.000067 16.970058 7 Br 0.436617 -0.012840 -0.023792 -0.000135 -0.000067 -0.022176 8 Br 0.382563 0.378472 -0.294339 -0.032775 -0.033842 -0.032731 7 8 1 Al 0.436617 0.382563 2 Al -0.012840 0.378472 3 Cl -0.023792 -0.294339 4 Cl -0.000135 -0.032775 5 Cl -0.000067 -0.033842 6 Cl -0.022176 -0.032731 7 Br 6.860702 -0.033317 8 Br -0.033317 5.214703 Mulliken charges: 1 1 Al -0.705278 2 Al -0.614817 3 Cl 0.848911 4 Cl -0.258074 5 Cl -0.258693 6 Cl -0.258323 7 Br -0.204992 8 Br 1.451266 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al -0.705278 2 Al -0.614817 3 Cl 0.848911 4 Cl -0.258074 5 Cl -0.258693 6 Cl -0.258323 7 Br -0.204992 8 Br 1.451266 Electronic spatial extent (au): = 2496.0063 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0935 Y= 0.0404 Z= 0.0427 Tot= 0.1104 Quadrupole moment (field-independent basis, Debye-Ang): XX= -125.5606 YY= -117.6033 ZZ= -94.9995 XY= -2.7100 XZ= -0.3558 YZ= 0.2225 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.8395 YY= -4.8821 ZZ= 17.7216 XY= -2.7100 XZ= -0.3558 YZ= 0.2225 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 95.0738 YYY= -31.9796 ZZZ= 27.9793 XYY= 28.8342 XXY= -9.7632 XXZ= 14.0915 XZZ= 21.9106 YZZ= -7.8685 YYZ= 13.0246 XYZ= 0.1218 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2380.4122 YYYY= -1355.9855 ZZZZ= -295.2065 XXXY= -86.9876 XXXZ= -23.3752 YYYX= -124.8972 YYYZ= 8.0543 ZZZX= -17.3170 ZZZY= 6.8992 XXYY= -627.8239 XXZZ= -420.4040 YYZZ= -270.5833 XXYZ= 2.9972 YYXZ= -6.8948 ZZXY= -29.0020 N-N= 9.302374928700D+02 E-N=-7.444044642199D+03 KE= 2.336907283073D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4355. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -1.000064534 -0.718019181 -0.007107562 2 13 0.721924591 1.004331102 -0.000318830 3 17 -0.835422747 0.836689545 -0.000766348 4 17 -0.012567496 -0.009786852 -0.020865251 5 17 -0.012414100 -0.009597697 0.020744705 6 17 0.009790332 0.012555261 0.020392285 7 35 0.004499054 0.007219836 -0.011504121 8 35 1.124254900 -1.123392013 -0.000574876 ------------------------------------------------------------------- Cartesian Forces: Max 1.124254900 RMS 0.538971520 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.028832288 RMS 0.317301280 Search for a local minimum. Step number 1 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.08882 0.10827 0.15851 0.17088 0.17088 Eigenvalues --- 0.17088 0.18584 0.18656 0.18699 0.18762 Eigenvalues --- 0.19465 0.19724 0.20233 0.25000 1.16679 Eigenvalues --- 1.20884 2.55649 2.61278 RFO step: Lambda=-1.18707628D+00 EMin= 8.88201650D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.455 Iteration 1 RMS(Cart)= 0.04655972 RMS(Int)= 0.00087835 Iteration 2 RMS(Cart)= 0.00120164 RMS(Int)= 0.00050549 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00050549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91620 0.79339 0.00000 0.09036 0.08975 3.00595 R2 4.23299 -0.02577 0.00000 -0.00863 -0.00863 4.22436 R3 4.51645 -0.01418 0.00000 -0.00505 -0.00505 4.51139 R4 2.91631 1.02883 0.00000 0.18454 0.18513 3.10144 R5 2.91628 0.79235 0.00000 0.09025 0.08963 3.00591 R6 4.23299 -0.02616 0.00000 -0.00876 -0.00876 4.22423 R7 4.23299 -0.02592 0.00000 -0.00868 -0.00868 4.22431 R8 2.91621 1.02826 0.00000 0.18438 0.18498 3.10118 A1 1.99112 -0.02386 0.00000 -0.00753 -0.00755 1.98357 A2 1.99129 -0.02257 0.00000 -0.00711 -0.00713 1.98416 A3 1.57082 0.08536 0.00000 0.02721 0.02719 1.59801 A4 1.91132 0.00355 0.00000 0.00072 0.00066 1.91198 A5 1.99117 -0.01795 0.00000 -0.00555 -0.00554 1.98562 A6 1.99085 -0.01640 0.00000 -0.00504 -0.00503 1.98581 A7 1.99107 -0.02339 0.00000 -0.00736 -0.00738 1.98370 A8 1.99094 -0.02351 0.00000 -0.00739 -0.00741 1.98353 A9 1.57083 0.08591 0.00000 0.02730 0.02728 1.59811 A10 1.91148 0.00390 0.00000 0.00083 0.00077 1.91225 A11 1.99130 -0.01737 0.00000 -0.00534 -0.00533 1.98597 A12 1.99091 -0.01744 0.00000 -0.00536 -0.00535 1.98556 A13 1.57077 -0.00483 0.00000 0.00503 0.00315 1.57392 A14 1.57076 -0.16644 0.00000 -0.05954 -0.05762 1.51314 D1 -2.03440 -0.01752 0.00000 -0.00579 -0.00574 -2.04014 D2 2.03373 0.01902 0.00000 0.00630 0.00625 2.03998 D3 -0.00017 -0.00026 0.00000 -0.00009 -0.00009 -0.00026 D4 0.00017 0.00025 0.00000 0.00008 0.00008 0.00026 D5 2.03436 0.01222 0.00000 0.00401 0.00399 2.03835 D6 -2.03413 -0.01348 0.00000 -0.00444 -0.00443 -2.03855 D7 -2.03420 -0.01802 0.00000 -0.00594 -0.00589 -2.04009 D8 2.03408 0.01842 0.00000 0.00608 0.00603 2.04011 D9 0.00017 0.00026 0.00000 0.00009 0.00009 0.00026 D10 -0.00017 -0.00025 0.00000 -0.00008 -0.00008 -0.00026 D11 2.03399 0.01266 0.00000 0.00415 0.00413 2.03812 D12 -2.03410 -0.01297 0.00000 -0.00425 -0.00423 -2.03834 Item Value Threshold Converged? Maximum Force 1.028832 0.000450 NO RMS Force 0.317301 0.000300 NO Maximum Displacement 0.140672 0.001800 NO RMS Displacement 0.046005 0.001200 NO Predicted change in Energy=-4.705269D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.317937 0.087861 0.000116 2 13 0 1.274914 1.681318 -0.000284 3 17 0 -0.315744 1.678538 -0.000046 4 17 0 2.170548 2.609061 1.825637 5 17 0 2.169670 2.608816 -1.826813 6 17 0 -1.245625 -0.807790 -1.825910 7 35 0 -1.307503 -0.869551 1.950360 8 35 0 1.322605 0.040936 -0.000556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.253061 0.000000 3 Cl 1.590679 1.590661 0.000000 4 Cl 3.985165 2.235365 3.221900 0.000000 5 Cl 3.985107 2.235408 3.221767 3.652450 0.000000 6 Cl 2.235434 3.985183 3.221845 6.056311 4.830884 7 Br 2.387327 4.120780 3.358635 4.920685 6.201355 8 Br 1.641214 1.641075 2.316448 3.263320 3.262934 6 7 8 6 Cl 0.000000 7 Br 3.777282 0.000000 8 Br 3.263136 3.398902 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.736592 0.469114 -0.121457 2 13 0 -1.410619 -0.212892 -0.146664 3 17 0 -0.318120 0.110081 -1.256771 4 17 0 -2.086383 -2.343667 -0.146361 5 17 0 -3.190888 1.136975 -0.221167 6 17 0 1.413053 2.599250 -0.167109 7 35 0 2.639107 -0.972669 -0.089341 8 35 0 -0.357332 0.147648 1.059041 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7162679 0.3721135 0.2861019 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 914.5272543842 Hartrees. 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= 700 LenP2D= 4344. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.10D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.001009 0.000475 0.005825 Ang= 0.68 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) = -2351.24439524 A.U. after 14 cycles NFock= 14 Conv=0.46D-08 -V/T= 2.0067 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4344. 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 -0.708423963 -0.581110601 -0.006744859 2 13 0.584718372 0.713054150 -0.000354608 3 17 -0.666624570 0.667426703 -0.000431663 4 17 -0.011917493 -0.010440866 -0.020397091 5 17 -0.011789205 -0.010287655 0.020313983 6 17 0.010423732 0.011896823 0.019940951 7 35 0.005217776 0.006865804 -0.011362875 8 35 0.798395352 -0.797404358 -0.000963838 ------------------------------------------------------------------- Cartesian Forces: Max 0.798395352 RMS 0.400793692 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.730325328 RMS 0.235179781 Search for a local minimum. Step number 2 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.63D-01 DEPred=-4.71D-01 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0094D-01 Trust test= 9.83D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05570206 RMS(Int)= 0.03930245 Iteration 2 RMS(Cart)= 0.03879986 RMS(Int)= 0.00273734 Iteration 3 RMS(Cart)= 0.00068019 RMS(Int)= 0.00271138 Iteration 4 RMS(Cart)= 0.00000071 RMS(Int)= 0.00271138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.00595 0.63155 0.17949 0.00000 0.17650 3.18245 R2 4.22436 -0.02538 -0.01726 0.00000 -0.01726 4.20710 R3 4.51139 -0.01420 -0.01010 0.00000 -0.01010 4.50129 R4 3.10144 0.73033 0.37026 0.00000 0.37301 3.47445 R5 3.00591 0.63069 0.17927 0.00000 0.17627 3.18218 R6 4.22423 -0.02577 -0.01752 0.00000 -0.01752 4.20671 R7 4.22431 -0.02558 -0.01736 0.00000 -0.01736 4.20695 R8 3.10118 0.72988 0.36995 0.00000 0.37270 3.47388 A1 1.98357 -0.01617 -0.01510 0.00000 -0.01514 1.96843 A2 1.98416 -0.01497 -0.01426 0.00000 -0.01434 1.96982 A3 1.59801 0.05523 0.05438 0.00000 0.05405 1.65207 A4 1.91198 0.00322 0.00131 0.00000 0.00093 1.91291 A5 1.98562 -0.01208 -0.01109 0.00000 -0.01099 1.97463 A6 1.98581 -0.01067 -0.01006 0.00000 -0.00999 1.97582 A7 1.98370 -0.01569 -0.01476 0.00000 -0.01481 1.96888 A8 1.98353 -0.01585 -0.01482 0.00000 -0.01488 1.96864 A9 1.59811 0.05566 0.05456 0.00000 0.05423 1.65234 A10 1.91225 0.00357 0.00153 0.00000 0.00115 1.91340 A11 1.98597 -0.01154 -0.01066 0.00000 -0.01057 1.97540 A12 1.98556 -0.01163 -0.01070 0.00000 -0.01062 1.97494 A13 1.57392 -0.03237 0.00630 0.00000 -0.00375 1.57017 A14 1.51314 -0.07852 -0.11524 0.00000 -0.10453 1.40861 D1 -2.04014 -0.01052 -0.01148 0.00000 -0.01115 -2.05130 D2 2.03998 0.01192 0.01250 0.00000 0.01219 2.05217 D3 -0.00026 -0.00026 -0.00018 0.00000 -0.00019 -0.00045 D4 0.00026 0.00025 0.00016 0.00000 0.00017 0.00042 D5 2.03835 0.00706 0.00799 0.00000 0.00783 2.04618 D6 -2.03855 -0.00828 -0.00885 0.00000 -0.00873 -2.04729 D7 -2.04009 -0.01095 -0.01178 0.00000 -0.01145 -2.05154 D8 2.04011 0.01131 0.01206 0.00000 0.01174 2.05185 D9 0.00026 0.00026 0.00018 0.00000 0.00019 0.00045 D10 -0.00026 -0.00025 -0.00016 0.00000 -0.00017 -0.00042 D11 2.03812 0.00748 0.00826 0.00000 0.00812 2.04624 D12 -2.03834 -0.00775 -0.00847 0.00000 -0.00833 -2.04667 Item Value Threshold Converged? Maximum Force 0.730325 0.000450 NO RMS Force 0.235180 0.000300 NO Maximum Displacement 0.281185 0.001800 NO RMS Displacement 0.088744 0.001200 NO Predicted change in Energy=-4.924159D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.361246 0.041268 0.000348 2 13 0 1.321377 1.725607 -0.000847 3 17 0 -0.362561 1.725347 0.000368 4 17 0 2.185500 2.674656 1.817971 5 17 0 2.182435 2.675413 -1.820879 6 17 0 -1.310649 -0.821555 -1.819154 7 35 0 -1.375329 -0.884990 1.946502 8 35 0 1.471402 -0.106558 -0.001806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.380803 0.000000 3 Cl 1.684079 1.683938 0.000000 4 Cl 4.089547 2.226095 3.270701 0.000000 5 Cl 4.089731 2.226223 3.270561 3.638851 0.000000 6 Cl 2.226301 4.089235 3.270510 6.138015 4.942714 7 Br 2.381981 4.228429 3.409839 5.036577 6.287075 8 Br 1.838602 1.838297 2.592161 3.399510 3.399111 6 7 8 6 Cl 0.000000 7 Br 3.766746 0.000000 8 Br 3.399086 3.536346 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.802424 0.467602 -0.136379 2 13 0 -1.480999 -0.205365 -0.172630 3 17 0 -0.311325 0.100013 -1.344917 4 17 0 -2.195150 -2.313680 -0.194799 5 17 0 -3.221809 1.175407 -0.310906 6 17 0 1.518520 2.573264 -0.235442 7 35 0 2.669534 -1.011378 -0.117608 8 35 0 -0.372749 0.168402 1.245614 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6726211 0.3462031 0.2773634 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 886.9064186000 Hartrees. 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= 700 LenP2D= 4307. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.36D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 0.002937 0.001148 0.009234 Ang= 1.12 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) = -2351.82210820 A.U. after 14 cycles NFock= 14 Conv=0.39D-08 -V/T= 2.0079 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4307. 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 -0.349728340 -0.396796865 -0.006326931 2 13 0.400138206 0.354526046 -0.000425863 3 17 -0.426797279 0.427146145 -0.000132588 4 17 -0.011183119 -0.011544599 -0.019484840 5 17 -0.011091343 -0.011467233 0.019460249 6 17 0.011499810 0.011153241 0.019080665 7 35 0.006517392 0.006639980 -0.011123236 8 35 0.380644674 -0.379656715 -0.001047457 ------------------------------------------------------------------- Cartesian Forces: Max 0.427146145 RMS 0.225586259 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.408580043 RMS 0.131167861 Search for a local minimum. Step number 3 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.199 exceeds DXMaxT= 0.505 scaled by 0.842 Quartic linear search produced a step of 1.68319. Iteration 1 RMS(Cart)= 0.06094054 RMS(Int)= 0.10390881 Iteration 2 RMS(Cart)= 0.05281111 RMS(Int)= 0.04834992 Iteration 3 RMS(Cart)= 0.04409084 RMS(Int)= 0.00641393 Iteration 4 RMS(Cart)= 0.00058185 RMS(Int)= 0.00640628 Iteration 5 RMS(Cart)= 0.00000080 RMS(Int)= 0.00640628 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.18245 0.40858 0.29708 0.00000 0.29108 3.47353 R2 4.20710 -0.02482 -0.02905 0.00000 -0.02905 4.17805 R3 4.50129 -0.01444 -0.01700 0.00000 -0.01700 4.48429 R4 3.47445 0.35180 0.62784 0.00000 0.63293 4.10738 R5 3.18218 0.40794 0.29669 0.00000 0.29069 3.47287 R6 4.20671 -0.02519 -0.02949 0.00000 -0.02949 4.17722 R7 4.20695 -0.02509 -0.02921 0.00000 -0.02921 4.17774 R8 3.47388 0.35138 0.62732 0.00000 0.63239 4.10627 A1 1.96843 -0.00560 -0.02548 0.00000 -0.02547 1.94295 A2 1.96982 -0.00450 -0.02414 0.00000 -0.02426 1.94556 A3 1.65207 0.01348 0.09098 0.00000 0.08953 1.74159 A4 1.91291 0.00365 0.00157 0.00000 0.00045 1.91336 A5 1.97463 -0.00396 -0.01850 0.00000 -0.01811 1.95652 A6 1.97582 -0.00276 -0.01682 0.00000 -0.01651 1.95931 A7 1.96888 -0.00510 -0.02493 0.00000 -0.02497 1.94391 A8 1.96864 -0.00530 -0.02505 0.00000 -0.02510 1.94355 A9 1.65234 0.01380 0.09128 0.00000 0.08982 1.74216 A10 1.91340 0.00402 0.00194 0.00000 0.00081 1.91421 A11 1.97540 -0.00350 -0.01779 0.00000 -0.01742 1.95798 A12 1.97494 -0.00366 -0.01787 0.00000 -0.01753 1.95741 A13 1.57017 -0.03962 -0.00632 0.00000 -0.02991 1.54026 A14 1.40861 0.01234 -0.17594 0.00000 -0.14943 1.25917 D1 -2.05130 -0.00100 -0.01877 0.00000 -0.01774 -2.06904 D2 2.05217 0.00221 0.02051 0.00000 0.01952 2.07169 D3 -0.00045 -0.00025 -0.00032 0.00000 -0.00036 -0.00081 D4 0.00042 0.00025 0.00028 0.00000 0.00030 0.00072 D5 2.04618 -0.00028 0.01318 0.00000 0.01269 2.05888 D6 -2.04729 -0.00087 -0.01470 0.00000 -0.01431 -2.06160 D7 -2.05154 -0.00134 -0.01928 0.00000 -0.01825 -2.06979 D8 2.05185 0.00160 0.01977 0.00000 0.01876 2.07061 D9 0.00045 0.00025 0.00032 0.00000 0.00036 0.00081 D10 -0.00042 -0.00025 -0.00028 0.00000 -0.00030 -0.00072 D11 2.04624 0.00012 0.01367 0.00000 0.01321 2.05946 D12 -2.04667 -0.00033 -0.01402 0.00000 -0.01357 -2.06024 Item Value Threshold Converged? Maximum Force 0.408580 0.000450 NO RMS Force 0.131168 0.000300 NO Maximum Displacement 0.471570 0.001800 NO RMS Displacement 0.142182 0.001200 NO Predicted change in Energy=-1.564907D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.426619 -0.018843 0.000752 2 13 0 1.381383 1.792474 -0.001752 3 17 0 -0.456187 1.819033 0.000988 4 17 0 2.203990 2.765566 1.804538 5 17 0 2.197976 2.767695 -1.809954 6 17 0 -1.400493 -0.838336 -1.807068 7 35 0 -1.470067 -0.904629 1.939218 8 35 0 1.720946 -0.353772 -0.004218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.559247 0.000000 3 Cl 1.838114 1.837764 0.000000 4 Cl 4.233990 2.210491 3.350411 0.000000 5 Cl 4.234613 2.210763 3.350231 3.614497 0.000000 6 Cl 2.210930 4.233103 3.349983 6.246927 5.094354 7 Br 2.372983 4.378641 3.493283 5.194917 6.402874 8 Br 2.173532 2.172943 3.075877 3.638020 3.637553 6 7 8 6 Cl 0.000000 7 Br 3.747518 0.000000 8 Br 3.637094 3.776632 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.893950 0.462061 -0.173312 2 13 0 -1.577242 -0.201500 -0.224729 3 17 0 -0.296012 0.061392 -1.515742 4 17 0 -2.332151 -2.278937 -0.249942 5 17 0 -3.264394 1.206562 -0.466293 6 17 0 1.654115 2.529483 -0.363387 7 35 0 2.716123 -1.057795 -0.145527 8 35 0 -0.403657 0.223459 1.553976 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5989778 0.3092943 0.2659740 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 849.1964727510 Hartrees. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4245. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.92D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999890 0.009964 0.002684 0.010618 Ang= 1.70 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) = -2352.22934353 A.U. after 13 cycles NFock= 13 Conv=0.64D-08 -V/T= 2.0090 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4245. 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 -0.106090392 -0.223704752 -0.005705766 2 13 0.226968997 0.110350008 -0.000439997 3 17 -0.198124860 0.198237528 -0.000130753 4 17 -0.010733300 -0.013325487 -0.018013082 5 17 -0.010670349 -0.013342265 0.018043676 6 17 0.013251038 0.010693039 0.017696661 7 35 0.008739217 0.006909131 -0.010831892 8 35 0.076659648 -0.075817203 -0.000618847 ------------------------------------------------------------------- Cartesian Forces: Max 0.226968997 RMS 0.095148994 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.200467838 RMS 0.053884770 Search for a local minimum. Step number 4 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.016 exceeds DXMaxT= 0.505 scaled by 0.501 Quartic linear search produced a step of 1.00128. Iteration 1 RMS(Cart)= 0.06230803 RMS(Int)= 0.10587315 Iteration 2 RMS(Cart)= 0.04851892 RMS(Int)= 0.05217679 Iteration 3 RMS(Cart)= 0.04308196 RMS(Int)= 0.00602060 Iteration 4 RMS(Cart)= 0.00132060 RMS(Int)= 0.00576041 Iteration 5 RMS(Cart)= 0.00000777 RMS(Int)= 0.00576041 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00576041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.47353 0.20047 0.29146 0.00000 0.28690 3.76043 R2 4.17805 -0.02427 -0.02909 0.00000 -0.02909 4.14897 R3 4.48429 -0.01527 -0.01703 0.00000 -0.01703 4.46726 R4 4.10738 0.08022 0.63374 0.00000 0.63736 4.74474 R5 3.47287 0.20012 0.29106 0.00000 0.28650 3.75937 R6 4.17722 -0.02458 -0.02952 0.00000 -0.02952 4.14770 R7 4.17774 -0.02458 -0.02925 0.00000 -0.02925 4.14848 R8 4.10627 0.07955 0.63320 0.00000 0.63681 4.74308 A1 1.94295 0.00310 -0.02551 0.00000 -0.02549 1.91746 A2 1.94556 0.00413 -0.02429 0.00000 -0.02443 1.92113 A3 1.74159 -0.01972 0.08964 0.00000 0.08791 1.82950 A4 1.91336 0.00633 0.00045 0.00000 -0.00088 1.91248 A5 1.95652 0.00168 -0.01813 0.00000 -0.01770 1.93883 A6 1.95931 0.00264 -0.01653 0.00000 -0.01622 1.94309 A7 1.94391 0.00357 -0.02500 0.00000 -0.02505 1.91886 A8 1.94355 0.00337 -0.02513 0.00000 -0.02519 1.91836 A9 1.74216 -0.01942 0.08993 0.00000 0.08820 1.83036 A10 1.91421 0.00672 0.00081 0.00000 -0.00052 1.91369 A11 1.95798 0.00207 -0.01744 0.00000 -0.01705 1.94093 A12 1.95741 0.00182 -0.01755 0.00000 -0.01717 1.94024 A13 1.54026 -0.00945 -0.02995 0.00000 -0.05099 1.48926 A14 1.25917 0.04859 -0.14963 0.00000 -0.12511 1.13406 D1 -2.06904 0.00715 -0.01776 0.00000 -0.01655 -2.08559 D2 2.07169 -0.00622 0.01955 0.00000 0.01839 2.09009 D3 -0.00081 -0.00026 -0.00036 0.00000 -0.00040 -0.00121 D4 0.00072 0.00024 0.00030 0.00000 0.00033 0.00105 D5 2.05888 -0.00634 0.01271 0.00000 0.01218 2.07106 D6 -2.06160 0.00534 -0.01433 0.00000 -0.01391 -2.07551 D7 -2.06979 0.00691 -0.01827 0.00000 -0.01707 -2.08686 D8 2.07061 -0.00676 0.01878 0.00000 0.01759 2.08820 D9 0.00081 0.00026 0.00036 0.00000 0.00040 0.00121 D10 -0.00072 -0.00024 -0.00030 0.00000 -0.00033 -0.00105 D11 2.05946 -0.00602 0.01323 0.00000 0.01274 2.07220 D12 -2.06024 0.00586 -0.01359 0.00000 -0.01310 -2.07334 Item Value Threshold Converged? Maximum Force 0.200468 0.000450 NO RMS Force 0.053885 0.000300 NO Maximum Displacement 0.470479 0.001800 NO RMS Displacement 0.136742 0.001200 NO Predicted change in Energy=-3.139812D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.482057 -0.059975 0.001162 2 13 0 1.422550 1.849230 -0.002575 3 17 0 -0.565248 1.928217 0.001543 4 17 0 2.214721 2.836644 1.790446 5 17 0 2.206510 2.839838 -1.797950 6 17 0 -1.470378 -0.847608 -1.794179 7 35 0 -1.545083 -0.916875 1.930947 8 35 0 1.969913 -0.600283 -0.006890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.696777 0.000000 3 Cl 1.989933 1.989371 0.000000 4 Cl 4.343334 2.194868 3.428358 0.000000 5 Cl 4.344435 2.195284 3.428100 3.588407 0.000000 6 Cl 2.195539 4.341867 3.427693 6.324808 5.207377 7 Br 2.363974 4.494073 3.574525 5.314582 6.487836 8 Br 2.510808 2.509928 3.580562 3.886234 3.885654 6 7 8 6 Cl 0.000000 7 Br 3.726518 0.000000 8 Br 3.884736 4.026244 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.965418 0.445559 -0.232187 2 13 0 -1.648534 -0.215979 -0.279424 3 17 0 -0.272948 -0.054342 -1.707442 4 17 0 -2.426281 -2.267508 -0.217913 5 17 0 -3.293668 1.185818 -0.663831 6 17 0 1.752887 2.466674 -0.571859 7 35 0 2.756101 -1.093629 -0.119370 8 35 0 -0.442938 0.362044 1.844762 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5287445 0.2789642 0.2576677 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 819.4911010070 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= 695 LenP2D= 4188. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 2.66D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999542 0.029256 0.004048 0.006552 Ang= 3.47 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) = -2352.33832982 A.U. after 13 cycles NFock= 13 Conv=0.85D-08 -V/T= 2.0095 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4188. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.039428132 -0.128681366 -0.004904157 2 13 0.131551230 0.042998422 -0.000354561 3 17 -0.081253739 0.081540552 -0.000289396 4 17 -0.010324549 -0.014956211 -0.016307935 5 17 -0.010283167 -0.015023337 0.016371994 6 17 0.014837018 0.010280114 0.016088792 7 35 0.010911414 0.007150444 -0.010381556 8 35 -0.016010075 0.016691382 -0.000223181 ------------------------------------------------------------------- Cartesian Forces: Max 0.131551230 RMS 0.047053462 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.093303542 RMS 0.026822000 Search for a local minimum. Step number 5 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.810 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 0.80325. Iteration 1 RMS(Cart)= 0.05916392 RMS(Int)= 0.07512769 Iteration 2 RMS(Cart)= 0.04128884 RMS(Int)= 0.02508661 Iteration 3 RMS(Cart)= 0.02027030 RMS(Int)= 0.00292717 Iteration 4 RMS(Cart)= 0.00008023 RMS(Int)= 0.00292691 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00292691 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.76043 0.09330 0.23045 0.00000 0.22843 3.98885 R2 4.14897 -0.02352 -0.02336 0.00000 -0.02336 4.12560 R3 4.46726 -0.01597 -0.01368 0.00000 -0.01368 4.45359 R4 4.74474 -0.00234 0.51196 0.00000 0.51350 5.25823 R5 3.75937 0.09295 0.23013 0.00000 0.22810 3.98747 R6 4.14770 -0.02378 -0.02372 0.00000 -0.02372 4.12398 R7 4.14848 -0.02384 -0.02350 0.00000 -0.02350 4.12499 R8 4.74308 -0.00316 0.51152 0.00000 0.51305 5.25613 A1 1.91746 0.00674 -0.02047 0.00000 -0.02051 1.89695 A2 1.92113 0.00776 -0.01962 0.00000 -0.01977 1.90136 A3 1.82950 -0.03033 0.07061 0.00000 0.06960 1.89910 A4 1.91248 0.00977 -0.00071 0.00000 -0.00161 1.91087 A5 1.93883 0.00209 -0.01421 0.00000 -0.01398 1.92485 A6 1.94309 0.00273 -0.01303 0.00000 -0.01289 1.93021 A7 1.91886 0.00716 -0.02012 0.00000 -0.02020 1.89866 A8 1.91836 0.00695 -0.02023 0.00000 -0.02032 1.89803 A9 1.83036 -0.03000 0.07085 0.00000 0.06984 1.90020 A10 1.91369 0.01019 -0.00042 0.00000 -0.00133 1.91236 A11 1.94093 0.00234 -0.01369 0.00000 -0.01349 1.92744 A12 1.94024 0.00209 -0.01379 0.00000 -0.01360 1.92664 A13 1.48926 0.01659 -0.04096 0.00000 -0.05156 1.43770 A14 1.13406 0.04374 -0.10050 0.00000 -0.08787 1.04618 D1 -2.08559 0.01099 -0.01330 0.00000 -0.01250 -2.09810 D2 2.09009 -0.01040 0.01477 0.00000 0.01402 2.10411 D3 -0.00121 -0.00024 -0.00032 0.00000 -0.00034 -0.00155 D4 0.00105 0.00022 0.00027 0.00000 0.00029 0.00134 D5 2.07106 -0.00841 0.00978 0.00000 0.00948 2.08053 D6 -2.07551 0.00754 -0.01117 0.00000 -0.01094 -2.08645 D7 -2.08686 0.01087 -0.01371 0.00000 -0.01293 -2.09979 D8 2.08820 -0.01076 0.01413 0.00000 0.01335 2.10155 D9 0.00121 0.00024 0.00032 0.00000 0.00034 0.00155 D10 -0.00105 -0.00022 -0.00027 0.00000 -0.00029 -0.00135 D11 2.07220 -0.00815 0.01024 0.00000 0.00996 2.08216 D12 -2.07334 0.00806 -0.01053 0.00000 -0.01026 -2.08360 Item Value Threshold Converged? Maximum Force 0.093304 0.000450 NO RMS Force 0.026822 0.000300 NO Maximum Displacement 0.377498 0.001800 NO RMS Displacement 0.107536 0.001200 NO Predicted change in Energy=-2.399259D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.518905 -0.081110 0.001485 2 13 0 1.443804 1.887031 -0.003162 3 17 0 -0.661762 2.024860 0.001954 4 17 0 2.217493 2.881473 1.778692 5 17 0 2.207949 2.885361 -1.787609 6 17 0 -1.514173 -0.849331 -1.783323 7 35 0 -1.593154 -0.921098 1.923624 8 35 0 2.169677 -0.797999 -0.009157 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.779537 0.000000 3 Cl 2.110810 2.110078 0.000000 4 Cl 4.407180 2.182318 3.490084 0.000000 5 Cl 4.408689 2.182850 3.489733 3.566316 0.000000 6 Cl 2.183176 4.405255 3.489240 6.366488 5.272772 7 Br 2.356737 4.563026 3.638540 5.385311 6.535347 8 Br 2.782538 2.781422 3.998212 4.091113 4.090415 6 7 8 6 Cl 0.000000 7 Br 3.708482 0.000000 8 Br 4.089138 4.231984 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 1.010182 0.369361 -0.352988 2 13 0 -1.688331 -0.292931 -0.280690 3 17 0 -0.245538 -0.507725 -1.805368 4 17 0 -2.475861 -2.264525 0.224410 5 17 0 -3.305884 0.973409 -1.018752 6 17 0 1.812036 2.234438 -1.155965 7 35 0 2.783143 -1.109813 0.119094 8 35 0 -0.483854 0.869848 1.940457 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4766636 0.2594876 0.2516941 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 800.0122160615 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= 695 LenP2D= 4150. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 3.35D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993263 0.115752 0.004894 0.002561 Ang= 13.31 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) = -2352.34580316 A.U. after 14 cycles NFock= 14 Conv=0.22D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4150. 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 -0.028619726 -0.081071933 -0.004121367 2 13 0.083428322 0.031752276 -0.000290810 3 17 -0.028494770 0.028965790 -0.000389875 4 17 -0.009762279 -0.015906897 -0.014548446 5 17 -0.009734602 -0.015988567 0.014647145 6 17 0.015744460 0.009737582 0.014451336 7 35 0.012317621 0.007093236 -0.009698186 8 35 -0.034879026 0.035418513 -0.000049797 ------------------------------------------------------------------- Cartesian Forces: Max 0.083428322 RMS 0.029910991 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044084516 RMS 0.018952278 Search for a local minimum. Step number 6 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06053 0.08891 0.10735 0.14129 0.17088 Eigenvalues --- 0.17088 0.17124 0.17550 0.18895 0.19309 Eigenvalues --- 0.21070 0.21088 0.21109 0.21130 0.25664 Eigenvalues --- 1.18311 2.35187 2.63311 RFO step: Lambda=-3.35498065D-02 EMin= 6.05283135D-02 Quartic linear search produced a step of -0.34160. Iteration 1 RMS(Cart)= 0.08589448 RMS(Int)= 0.00427081 Iteration 2 RMS(Cart)= 0.00412455 RMS(Int)= 0.00121293 Iteration 3 RMS(Cart)= 0.00000459 RMS(Int)= 0.00121293 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00121293 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98885 0.04408 -0.07803 0.02750 -0.05044 3.93841 R2 4.12560 -0.02242 0.00798 -0.11123 -0.10325 4.02236 R3 4.45359 -0.01605 0.00467 -0.13061 -0.12594 4.32765 R4 5.25823 -0.02010 -0.17541 -0.00214 -0.17763 5.08060 R5 3.98747 0.04364 -0.07792 0.02732 -0.05050 3.93697 R6 4.12398 -0.02259 0.00810 -0.11219 -0.10409 4.01990 R7 4.12499 -0.02270 0.00803 -0.11266 -0.10464 4.02035 R8 5.25613 -0.02089 -0.17526 -0.00281 -0.17814 5.07799 A1 1.89695 0.00833 0.00701 0.02481 0.02914 1.92609 A2 1.90136 0.00934 0.00675 0.02936 0.03365 1.93501 A3 1.89910 -0.03235 -0.02378 -0.11370 -0.13832 1.76079 A4 1.91087 0.01240 0.00055 0.06133 0.06015 1.97101 A5 1.92485 0.00093 0.00478 -0.00224 0.00132 1.92617 A6 1.93021 0.00134 0.00440 0.00023 0.00374 1.93394 A7 1.89866 0.00872 0.00690 0.02691 0.03119 1.92985 A8 1.89803 0.00853 0.00694 0.02617 0.03049 1.92853 A9 1.90020 -0.03200 -0.02386 -0.11356 -0.13827 1.76192 A10 1.91236 0.01286 0.00045 0.06325 0.06197 1.97433 A11 1.92744 0.00104 0.00461 -0.00111 0.00239 1.92983 A12 1.92664 0.00083 0.00465 -0.00194 0.00161 1.92825 A13 1.43770 0.02843 0.01761 0.13187 0.15081 1.58851 A14 1.04618 0.03592 0.03002 0.09538 0.12577 1.17196 D1 -2.09810 0.01279 0.00427 0.05393 0.05892 -2.03918 D2 2.10411 -0.01243 -0.00479 -0.05149 -0.05726 2.04686 D3 -0.00155 -0.00022 0.00012 -0.00108 -0.00088 -0.00242 D4 0.00134 0.00019 -0.00010 0.00089 0.00069 0.00204 D5 2.08053 -0.00892 -0.00324 -0.03983 -0.04180 2.03873 D6 -2.08645 0.00815 0.00374 0.03586 0.03843 -2.04802 D7 -2.09979 0.01281 0.00442 0.05394 0.05918 -2.04061 D8 2.10155 -0.01269 -0.00456 -0.05306 -0.05844 2.04311 D9 0.00155 0.00022 -0.00012 0.00108 0.00088 0.00242 D10 -0.00135 -0.00019 0.00010 -0.00090 -0.00069 -0.00204 D11 2.08216 -0.00873 -0.00340 -0.03900 -0.04115 2.04101 D12 -2.08360 0.00865 0.00350 0.03841 0.04066 -2.04293 Item Value Threshold Converged? Maximum Force 0.044085 0.000450 NO RMS Force 0.018952 0.000300 NO Maximum Displacement 0.248273 0.001800 NO RMS Displacement 0.085454 0.001200 NO Predicted change in Energy=-1.999745D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.597738 -0.140163 0.004153 2 13 0 1.502013 1.964301 -0.002553 3 17 0 -0.581239 1.943887 0.001606 4 17 0 2.244146 2.875360 1.770679 5 17 0 2.234503 2.876039 -1.779728 6 17 0 -1.508002 -0.875605 -1.773832 7 35 0 -1.581051 -0.945838 1.909018 8 35 0 2.038297 -0.668793 -0.006839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.972838 0.000000 3 Cl 2.084118 2.083355 0.000000 4 Cl 4.504475 2.127238 3.461221 0.000000 5 Cl 4.505696 2.127478 3.459835 3.550420 0.000000 6 Cl 2.128540 4.501408 3.458411 6.380588 5.299170 7 Br 2.290094 4.650623 3.603936 5.408587 6.540034 8 Br 2.688540 2.687155 3.699748 3.970260 3.968308 6 7 8 6 Cl 0.000000 7 Br 3.684243 0.000000 8 Br 3.967527 4.104503 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 1.107334 0.435637 -0.282053 2 13 0 -1.788106 -0.237611 -0.312559 3 17 0 -0.271451 -0.134575 -1.737168 4 17 0 -2.523608 -2.226717 -0.146325 5 17 0 -3.311951 1.183319 -0.742693 6 17 0 1.847885 2.389304 -0.688809 7 35 0 2.771111 -1.124816 -0.078676 8 35 0 -0.449535 0.462903 1.909672 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5156280 0.2654588 0.2507732 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 807.6195992153 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= 695 LenP2D= 4168. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 4.09D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995548 -0.094041 -0.002887 0.005719 Ang= -10.82 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -2352.37348810 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4168. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.006787965 -0.071175071 -0.004741521 2 13 0.073516712 0.009508955 -0.000311084 3 17 -0.041187130 0.041617463 -0.000249646 4 17 -0.004851272 -0.007559829 -0.004688226 5 17 -0.004818890 -0.007554421 0.004752428 6 17 0.007501433 0.004860400 0.004558585 7 35 0.004226891 0.002160381 0.000680657 8 35 -0.027599779 0.028142123 -0.000001194 ------------------------------------------------------------------- Cartesian Forces: Max 0.073516712 RMS 0.025772296 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051251561 RMS 0.015489921 Search for a local minimum. Step number 7 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.77D-02 DEPred=-2.00D-02 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 4.74D-01 DXNew= 8.4853D-01 1.4234D+00 Trust test= 1.38D+00 RLast= 4.74D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05260 0.09485 0.10709 0.12082 0.14977 Eigenvalues --- 0.17088 0.17088 0.18365 0.18638 0.19603 Eigenvalues --- 0.20057 0.20112 0.20196 0.20216 0.23677 Eigenvalues --- 1.21148 2.19934 2.67595 RFO step: Lambda=-7.97071422D-03 EMin= 5.25977089D-02 Quartic linear search produced a step of 0.84858. Iteration 1 RMS(Cart)= 0.08773606 RMS(Int)= 0.00562679 Iteration 2 RMS(Cart)= 0.00436927 RMS(Int)= 0.00294561 Iteration 3 RMS(Cart)= 0.00000528 RMS(Int)= 0.00294561 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00294561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.93841 0.05125 -0.04280 0.06180 0.01873 3.95715 R2 4.02236 -0.00870 -0.08761 -0.00069 -0.08830 3.93406 R3 4.32765 -0.00201 -0.10687 0.09100 -0.01587 4.31178 R4 5.08060 -0.01678 -0.15073 0.07327 -0.07727 5.00334 R5 3.93697 0.05085 -0.04285 0.06155 0.01845 3.95542 R6 4.01990 -0.00884 -0.08833 -0.00144 -0.08976 3.93013 R7 4.02035 -0.00887 -0.08879 -0.00129 -0.09008 3.93027 R8 5.07799 -0.01748 -0.15117 0.07255 -0.07841 4.99958 A1 1.92609 0.00292 0.02473 -0.00407 0.01399 1.94008 A2 1.93501 0.00371 0.02856 -0.00069 0.02171 1.95672 A3 1.76079 -0.01852 -0.11737 -0.03082 -0.15047 1.61031 A4 1.97101 0.00877 0.05104 0.04417 0.09136 2.06238 A5 1.92617 -0.00009 0.00112 -0.00980 -0.01176 1.91442 A6 1.93394 0.00035 0.00317 -0.00751 -0.00661 1.92733 A7 1.92985 0.00322 0.02646 -0.00272 0.01720 1.94705 A8 1.92853 0.00313 0.02588 -0.00257 0.01689 1.94542 A9 1.76192 -0.01824 -0.11734 -0.03060 -0.15027 1.61166 A10 1.97433 0.00897 0.05259 0.04435 0.09311 2.06744 A11 1.92983 0.00007 0.00203 -0.00867 -0.00948 1.92035 A12 1.92825 -0.00003 0.00136 -0.00857 -0.00992 1.91832 A13 1.58851 0.00912 0.12798 0.03612 0.16532 1.75383 A14 1.17196 0.02763 0.10673 0.02529 0.13542 1.30737 D1 -2.03918 0.00830 0.05000 0.02822 0.07869 -1.96049 D2 2.04686 -0.00797 -0.04859 -0.02558 -0.07537 1.97149 D3 -0.00242 -0.00011 -0.00074 -0.00037 -0.00089 -0.00331 D4 0.00204 0.00010 0.00059 0.00029 0.00063 0.00267 D5 2.03873 -0.00608 -0.03547 -0.02407 -0.05615 1.98259 D6 -2.04802 0.00548 0.03261 0.02047 0.05006 -1.99796 D7 -2.04061 0.00821 0.05022 0.02732 0.07825 -1.96237 D8 2.04311 -0.00809 -0.04959 -0.02630 -0.07669 1.96643 D9 0.00242 0.00011 0.00074 0.00037 0.00089 0.00331 D10 -0.00204 -0.00010 -0.00059 -0.00029 -0.00063 -0.00267 D11 2.04101 -0.00589 -0.03492 -0.02287 -0.05446 1.98655 D12 -2.04293 0.00577 0.03451 0.02195 0.05323 -1.98970 Item Value Threshold Converged? Maximum Force 0.051252 0.000450 NO RMS Force 0.015490 0.000300 NO Maximum Displacement 0.211120 0.001800 NO RMS Displacement 0.087466 0.001200 NO Predicted change in Energy=-1.284029D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.695923 -0.212843 0.000134 2 13 0 1.578308 2.065211 -0.005551 3 17 0 -0.505925 1.872547 -0.003935 4 17 0 2.272356 2.873996 1.780358 5 17 0 2.266386 2.874657 -1.793554 6 17 0 -1.499703 -0.897650 -1.794001 7 35 0 -1.593809 -0.989657 1.948596 8 35 0 1.929238 -0.557073 -0.009543 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.218958 0.000000 3 Cl 2.094032 2.093119 0.000000 4 Cl 4.637721 2.079737 3.450427 0.000000 5 Cl 4.639531 2.079810 3.448575 3.573917 0.000000 6 Cl 2.081812 4.631549 3.444695 6.421042 5.330453 7 Br 2.281697 4.818011 3.631540 5.468395 6.621006 8 Br 2.647652 2.645664 3.439928 3.885062 3.882413 6 7 8 6 Cl 0.000000 7 Br 3.744910 0.000000 8 Br 3.880454 4.053800 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 1.215807 0.490051 -0.265425 2 13 0 -1.917584 -0.245216 -0.319604 3 17 0 -0.298486 -0.005368 -1.624265 4 17 0 -2.542556 -2.226960 -0.233538 5 17 0 -3.350982 1.234396 -0.605482 6 17 0 1.835545 2.461509 -0.516857 7 35 0 2.814257 -1.132657 -0.131573 8 35 0 -0.437593 0.330838 1.796367 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5419419 0.2666653 0.2435740 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 808.2112753624 Hartrees. Warning! Br atom 7 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= 694 LenP2D= 4149. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.33D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999528 -0.030601 -0.002453 -0.001084 Ang= -3.52 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) = -2352.38795945 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0095 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4149. 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 0.009009390 -0.053781835 0.004594094 2 13 0.052105045 -0.011098476 -0.000140209 3 17 -0.044900809 0.044511801 0.000186366 4 17 0.000594655 0.000885321 0.005395236 5 17 0.000613535 0.000939884 -0.005397157 6 17 -0.000920607 -0.000591981 -0.004935923 7 35 0.001273023 0.001346388 0.000083812 8 35 -0.017774232 0.017788898 0.000213781 ------------------------------------------------------------------- Cartesian Forces: Max 0.053781835 RMS 0.020968588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047666182 RMS 0.012537718 Search for a local minimum. Step number 8 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.45D-02 DEPred=-1.28D-02 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 4.26D-01 DXNew= 1.4270D+00 1.2795D+00 Trust test= 1.13D+00 RLast= 4.26D-01 DXMaxT set to 1.28D+00 ITU= 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06003 0.09153 0.10078 0.10674 0.16059 Eigenvalues --- 0.17088 0.17088 0.18569 0.18684 0.18862 Eigenvalues --- 0.18866 0.19780 0.19909 0.20474 0.23915 Eigenvalues --- 1.23955 1.92447 2.71979 RFO step: Lambda=-4.53302133D-03 EMin= 6.00336533D-02 Quartic linear search produced a step of 0.28179. Iteration 1 RMS(Cart)= 0.03640854 RMS(Int)= 0.00115840 Iteration 2 RMS(Cart)= 0.00079447 RMS(Int)= 0.00087679 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00087679 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95715 0.04740 0.00528 0.05480 0.06008 4.01723 R2 3.93406 0.00480 -0.02488 0.02481 -0.00007 3.93398 R3 4.31178 -0.00089 -0.00447 -0.02966 -0.03413 4.27765 R4 5.00334 -0.01270 -0.02177 0.06165 0.03987 5.04320 R5 3.95542 0.04767 0.00520 0.05488 0.06009 4.01551 R6 3.93013 0.00517 -0.02529 0.02757 0.00227 3.93240 R7 3.93027 0.00521 -0.02538 0.02776 0.00238 3.93265 R8 4.99958 -0.01276 -0.02209 0.06153 0.03944 5.03902 A1 1.94008 -0.00051 0.00394 -0.00483 -0.00275 1.93733 A2 1.95672 -0.00091 0.00612 -0.00750 -0.00316 1.95356 A3 1.61031 -0.00300 -0.04240 -0.00929 -0.05242 1.55789 A4 2.06238 0.00310 0.02575 0.02349 0.04841 2.11079 A5 1.91442 0.00006 -0.00331 -0.00428 -0.00863 1.90578 A6 1.92733 -0.00017 -0.00186 -0.00586 -0.00863 1.91870 A7 1.94705 -0.00080 0.00485 -0.00676 -0.00381 1.94323 A8 1.94542 -0.00067 0.00476 -0.00600 -0.00308 1.94234 A9 1.61166 -0.00306 -0.04234 -0.00931 -0.05240 1.55926 A10 2.06744 0.00339 0.02624 0.02552 0.05094 2.11838 A11 1.92035 -0.00032 -0.00267 -0.00672 -0.01043 1.90992 A12 1.91832 -0.00010 -0.00280 -0.00567 -0.00946 1.90887 A13 1.75383 -0.00992 0.04659 0.00992 0.05725 1.81108 A14 1.30737 0.01598 0.03816 0.00869 0.04758 1.35495 D1 -1.96049 0.00150 0.02218 0.01050 0.03239 -1.92810 D2 1.97149 -0.00161 -0.02124 -0.01150 -0.03259 1.93890 D3 -0.00331 0.00016 -0.00025 0.00084 0.00062 -0.00269 D4 0.00267 -0.00009 0.00018 -0.00068 -0.00053 0.00213 D5 1.98259 -0.00186 -0.01582 -0.01053 -0.02525 1.95734 D6 -1.99796 0.00221 0.01411 0.01272 0.02579 -1.97216 D7 -1.96237 0.00172 0.02205 0.01208 0.03385 -1.92851 D8 1.96643 -0.00176 -0.02161 -0.01241 -0.03378 1.93264 D9 0.00331 -0.00016 0.00025 -0.00084 -0.00062 0.00270 D10 -0.00267 0.00009 -0.00018 0.00068 0.00053 -0.00213 D11 1.98655 -0.00211 -0.01535 -0.01192 -0.02613 1.96042 D12 -1.98970 0.00210 0.01500 0.01220 0.02610 -1.96360 Item Value Threshold Converged? Maximum Force 0.047666 0.000450 NO RMS Force 0.012538 0.000300 NO Maximum Displacement 0.094229 0.001800 NO RMS Displacement 0.036550 0.001200 NO Predicted change in Energy=-3.094902D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.745787 -0.253406 0.001889 2 13 0 1.616835 2.113529 -0.004714 3 17 0 -0.492571 1.857281 -0.002226 4 17 0 2.288424 2.881883 1.808821 5 17 0 2.282342 2.882739 -1.820273 6 17 0 -1.511288 -0.916535 -1.816916 7 35 0 -1.594852 -0.999223 1.963238 8 35 0 1.907826 -0.537081 -0.007315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.344309 0.000000 3 Cl 2.125826 2.124915 0.000000 4 Cl 4.722444 2.080939 3.473274 0.000000 5 Cl 4.724960 2.081067 3.472319 3.629099 0.000000 6 Cl 2.081774 4.717045 3.467699 6.481647 5.368996 7 Br 2.263635 4.886409 3.638364 5.492419 6.664624 8 Br 2.668749 2.666537 3.390414 3.890054 3.888734 6 7 8 6 Cl 0.000000 7 Br 3.781981 0.000000 8 Br 3.887028 4.045418 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 1.278157 0.504300 -0.264597 2 13 0 -1.979508 -0.249615 -0.324922 3 17 0 -0.301940 0.018731 -1.601253 4 17 0 -2.560508 -2.246308 -0.247700 5 17 0 -3.372941 1.275233 -0.577946 6 17 0 1.855369 2.492531 -0.482650 7 35 0 2.820043 -1.148479 -0.142304 8 35 0 -0.432103 0.305791 1.774478 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5399274 0.2647938 0.2392069 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 801.7370258550 Hartrees. Warning! Br atom 7 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= 694 LenP2D= 4132. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.14D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.006322 -0.000655 0.001503 Ang= -0.75 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) = -2352.39237992 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0095 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4132. 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 0.015526333 -0.039827703 0.000820239 2 13 0.039676520 -0.015957903 -0.000157652 3 17 -0.037955397 0.037943947 0.000086661 4 17 0.000675063 0.001523010 0.003431919 5 17 0.000684435 0.001549547 -0.003392425 6 17 -0.001601094 -0.000764806 -0.003673264 7 35 -0.001185789 -0.000434646 0.002739947 8 35 -0.015820071 0.015968553 0.000144575 ------------------------------------------------------------------- Cartesian Forces: Max 0.039827703 RMS 0.017196438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037719286 RMS 0.010251112 Search for a local minimum. Step number 9 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -4.42D-03 DEPred=-3.09D-03 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 1.87D-01 DXNew= 2.1518D+00 5.6101D-01 Trust test= 1.43D+00 RLast= 1.87D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05924 0.08712 0.10050 0.10660 0.16490 Eigenvalues --- 0.17088 0.17095 0.18225 0.18248 0.18437 Eigenvalues --- 0.18446 0.19283 0.20321 0.20716 0.24943 Eigenvalues --- 1.24994 1.28642 2.73575 RFO step: Lambda=-2.29928527D-03 EMin= 5.92428314D-02 Quartic linear search produced a step of 0.96490. Iteration 1 RMS(Cart)= 0.03489073 RMS(Int)= 0.00089666 Iteration 2 RMS(Cart)= 0.00062868 RMS(Int)= 0.00062996 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00062996 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.01723 0.03772 0.05797 0.01848 0.07643 4.09366 R2 3.93398 0.00404 -0.00007 0.00891 0.00884 3.94283 R3 4.27765 0.00296 -0.03293 0.04552 0.01259 4.29024 R4 5.04320 -0.01299 0.03847 -0.01344 0.02504 5.06825 R5 4.01551 0.03769 0.05798 0.01836 0.07632 4.09183 R6 3.93240 0.00377 0.00219 0.00457 0.00676 3.93916 R7 3.93265 0.00375 0.00229 0.00417 0.00647 3.93911 R8 5.03902 -0.01319 0.03806 -0.01383 0.02425 5.06327 A1 1.93733 -0.00117 -0.00265 -0.00674 -0.01046 1.92687 A2 1.95356 -0.00136 -0.00305 -0.00636 -0.01049 1.94307 A3 1.55789 0.00216 -0.05058 0.00926 -0.04190 1.51599 A4 2.11079 0.00068 0.04671 0.00478 0.05120 2.16199 A5 1.90578 0.00016 -0.00833 0.00028 -0.00893 1.89686 A6 1.91870 -0.00001 -0.00833 0.00019 -0.00904 1.90966 A7 1.94323 -0.00127 -0.00368 -0.00647 -0.01130 1.93193 A8 1.94234 -0.00119 -0.00297 -0.00614 -0.01020 1.93214 A9 1.55926 0.00221 -0.05056 0.00938 -0.04177 1.51749 A10 2.11838 0.00056 0.04915 0.00315 0.05200 2.17038 A11 1.90992 0.00004 -0.01007 0.00085 -0.01016 1.89976 A12 1.90887 0.00018 -0.00912 0.00130 -0.00871 1.90015 A13 1.81108 -0.01450 0.05524 -0.01862 0.03713 1.84821 A14 1.35495 0.01013 0.04591 -0.00002 0.04654 1.40149 D1 -1.92810 -0.00081 0.03125 -0.00309 0.02757 -1.90052 D2 1.93890 0.00079 -0.03144 0.00335 -0.02750 1.91140 D3 -0.00269 0.00008 0.00059 0.00009 0.00066 -0.00203 D4 0.00213 -0.00003 -0.00051 -0.00005 -0.00053 0.00160 D5 1.95734 -0.00046 -0.02436 -0.00377 -0.02738 1.92996 D6 -1.97216 0.00059 0.02489 0.00315 0.02728 -1.94488 D7 -1.92851 -0.00086 0.03267 -0.00402 0.02802 -1.90049 D8 1.93264 0.00087 -0.03260 0.00436 -0.02765 1.90499 D9 0.00270 -0.00008 -0.00060 -0.00009 -0.00066 0.00203 D10 -0.00213 0.00003 0.00051 0.00005 0.00053 -0.00160 D11 1.96042 -0.00049 -0.02521 -0.00321 -0.02759 1.93283 D12 -1.96360 0.00046 0.02519 0.00291 0.02732 -1.93628 Item Value Threshold Converged? Maximum Force 0.037719 0.000450 NO RMS Force 0.010251 0.000300 NO Maximum Displacement 0.076147 0.001800 NO RMS Displacement 0.034927 0.001200 NO Predicted change in Energy=-2.430544D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.786082 -0.292868 0.000616 2 13 0 1.656174 2.153736 -0.005243 3 17 0 -0.488115 1.852812 -0.002798 4 17 0 2.299548 2.884006 1.838120 5 17 0 2.295341 2.886832 -1.848915 6 17 0 -1.515023 -0.928903 -1.848004 7 35 0 -1.597547 -1.010725 1.995724 8 35 0 1.886633 -0.515702 -0.006997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.456952 0.000000 3 Cl 2.166273 2.165302 0.000000 4 Cl 4.794795 2.084516 3.496198 0.000000 5 Cl 4.798586 2.084489 3.496422 3.687038 0.000000 6 Cl 2.086454 4.791129 3.492457 6.532742 5.392467 7 Br 2.270297 4.960280 3.663983 5.511907 6.717646 8 Br 2.682000 2.679369 3.353999 3.890111 3.890623 6 7 8 6 Cl 0.000000 7 Br 3.845484 0.000000 8 Br 3.889898 4.049130 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 1.328436 0.529377 -0.259084 2 13 0 -2.036030 -0.262321 -0.323126 3 17 0 -0.307461 0.039180 -1.591858 4 17 0 -2.557517 -2.279434 -0.255939 5 17 0 -3.399132 1.298053 -0.551771 6 17 0 1.847229 2.540928 -0.453516 7 35 0 2.838863 -1.161977 -0.148723 8 35 0 -0.430700 0.286261 1.750756 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5348867 0.2629638 0.2346603 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 794.7645668059 Hartrees. Warning! Br atom 7 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= 690 LenP2D= 4097. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.90D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.004941 -0.000572 -0.001254 Ang= -0.59 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) = -2352.39585143 A.U. after 11 cycles NFock= 11 Conv=0.55D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4097. 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 0.018691332 -0.027294458 0.000834359 2 13 0.026790642 -0.019519539 -0.000042083 3 17 -0.030295874 0.030255781 0.000098590 4 17 0.000751656 0.001810623 0.000931944 5 17 0.000758700 0.001816139 -0.000941607 6 17 -0.001717446 -0.000716155 -0.000915859 7 35 -0.001152400 -0.000243763 -0.000079727 8 35 -0.013826611 0.013891372 0.000114382 ------------------------------------------------------------------- Cartesian Forces: Max 0.030295874 RMS 0.013580608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026985024 RMS 0.008161912 Search for a local minimum. Step number 10 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 DE= -3.47D-03 DEPred=-2.43D-03 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 2.1518D+00 5.4032D-01 Trust test= 1.43D+00 RLast= 1.80D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06046 0.08897 0.10016 0.10655 0.16840 Eigenvalues --- 0.17088 0.17095 0.17892 0.18080 0.18130 Eigenvalues --- 0.18151 0.19052 0.20679 0.20929 0.26060 Eigenvalues --- 0.84149 1.25913 2.74712 RFO step: Lambda=-2.33445157D-03 EMin= 6.04602998D-02 Quartic linear search produced a step of 0.67690. Iteration 1 RMS(Cart)= 0.02061289 RMS(Int)= 0.00037778 Iteration 2 RMS(Cart)= 0.00024810 RMS(Int)= 0.00028515 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00028515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09366 0.02698 0.05174 0.01541 0.06710 4.16076 R2 3.94283 0.00163 0.00599 0.00112 0.00711 3.94993 R3 4.29024 0.00042 0.00852 -0.02753 -0.01901 4.27123 R4 5.06825 -0.01315 0.01695 -0.02891 -0.01191 5.05633 R5 4.09183 0.02699 0.05166 0.01545 0.06705 4.15888 R6 3.93916 0.00169 0.00458 0.00326 0.00783 3.94700 R7 3.93911 0.00170 0.00438 0.00344 0.00782 3.94693 R8 5.06327 -0.01326 0.01641 -0.02908 -0.01262 5.05065 A1 1.92687 -0.00099 -0.00708 -0.00447 -0.01191 1.91496 A2 1.94307 -0.00127 -0.00710 -0.00619 -0.01368 1.92940 A3 1.51599 0.00638 -0.02836 0.01425 -0.01438 1.50160 A4 2.16199 -0.00195 0.03466 -0.00120 0.03338 2.19537 A5 1.89686 0.00045 -0.00604 0.00218 -0.00432 1.89254 A6 1.90966 0.00022 -0.00612 0.00095 -0.00565 1.90401 A7 1.93193 -0.00106 -0.00765 -0.00519 -0.01324 1.91869 A8 1.93214 -0.00104 -0.00690 -0.00495 -0.01222 1.91992 A9 1.51749 0.00641 -0.02827 0.01430 -0.01425 1.50324 A10 2.17038 -0.00220 0.03520 -0.00176 0.03336 2.20375 A11 1.89976 0.00041 -0.00688 0.00151 -0.00584 1.89392 A12 1.90015 0.00047 -0.00590 0.00191 -0.00445 1.89571 A13 1.84821 -0.01730 0.02513 -0.02722 -0.00204 1.84617 A14 1.40149 0.00450 0.03150 -0.00132 0.03068 1.43218 D1 -1.90052 -0.00275 0.01867 -0.00690 0.01140 -1.88912 D2 1.91140 0.00272 -0.01861 0.00660 -0.01163 1.89977 D3 -0.00203 0.00006 0.00045 0.00046 0.00088 -0.00115 D4 0.00160 -0.00002 -0.00036 -0.00033 -0.00068 0.00092 D5 1.92996 0.00113 -0.01853 -0.00006 -0.01832 1.91164 D6 -1.94488 -0.00098 0.01847 0.00108 0.01926 -1.92563 D7 -1.90049 -0.00286 0.01897 -0.00714 0.01145 -1.88905 D8 1.90499 0.00281 -0.01872 0.00668 -0.01167 1.89332 D9 0.00203 -0.00006 -0.00045 -0.00046 -0.00088 0.00115 D10 -0.00160 0.00002 0.00036 0.00033 0.00068 -0.00092 D11 1.93283 0.00114 -0.01868 -0.00013 -0.01849 1.91434 D12 -1.93628 -0.00112 0.01849 0.00050 0.01871 -1.91757 Item Value Threshold Converged? Maximum Force 0.026985 0.000450 NO RMS Force 0.008162 0.000300 NO Maximum Displacement 0.046457 0.001800 NO RMS Displacement 0.020537 0.001200 NO Predicted change in Energy=-1.783626D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.801355 -0.317452 0.001562 2 13 0 1.679018 2.167317 -0.004607 3 17 0 -0.500719 1.863704 -0.001259 4 17 0 2.302092 2.876130 1.858687 5 17 0 2.298260 2.879953 -1.867683 6 17 0 -1.510299 -0.934085 -1.865564 7 35 0 -1.584257 -1.007711 2.006375 8 35 0 1.868188 -0.498669 -0.005008 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.510892 0.000000 3 Cl 2.201779 2.200783 0.000000 4 Cl 4.824859 2.088661 3.512856 0.000000 5 Cl 4.829605 2.088627 3.514340 3.726374 0.000000 6 Cl 2.090214 4.822197 3.510343 6.551496 5.389991 7 Br 2.260236 4.977330 3.667379 5.496339 6.722811 8 Br 2.675695 2.672689 3.345526 3.879549 3.881959 6 7 8 6 Cl 0.000000 7 Br 3.873345 0.000000 8 Br 3.881421 4.027923 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 1.355641 0.540479 -0.248056 2 13 0 -2.060518 -0.266931 -0.313665 3 17 0 -0.306914 0.049072 -1.605355 4 17 0 -2.546274 -2.297522 -0.256680 5 17 0 -3.402471 1.318823 -0.530251 6 17 0 1.840434 2.565453 -0.430951 7 35 0 2.831787 -1.168375 -0.150691 8 35 0 -0.425438 0.272228 1.730616 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5324302 0.2638846 0.2336636 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.9279274272 Hartrees. Warning! Br atom 7 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= 690 LenP2D= 4089. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.21D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003151 -0.000433 -0.000190 Ang= -0.37 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) = -2352.39871444 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4089. 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 0.020872657 -0.016732333 -0.002430444 2 13 0.017267390 -0.020555151 -0.000012728 3 17 -0.023555401 0.023781354 -0.000001300 4 17 0.000869622 0.001779699 -0.001001770 5 17 0.000857762 0.001742543 0.001002818 6 17 -0.001650893 -0.000823553 0.000774666 7 35 -0.002486918 -0.001581810 0.001653565 8 35 -0.012174219 0.012389250 0.000015193 ------------------------------------------------------------------- Cartesian Forces: Max 0.023781354 RMS 0.010972443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019064157 RMS 0.006794196 Search for a local minimum. Step number 11 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 11 DE= -2.86D-03 DEPred=-1.78D-03 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 2.1518D+00 3.8075D-01 Trust test= 1.61D+00 RLast= 1.27D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05816 0.09312 0.10291 0.10667 0.16982 Eigenvalues --- 0.17088 0.17095 0.17773 0.17940 0.18040 Eigenvalues --- 0.18145 0.18770 0.20834 0.21021 0.27475 Eigenvalues --- 0.44914 1.26368 2.75011 RFO step: Lambda=-2.94837916D-03 EMin= 5.81630037D-02 Quartic linear search produced a step of 1.52976. Iteration 1 RMS(Cart)= 0.03672112 RMS(Int)= 0.00070938 Iteration 2 RMS(Cart)= 0.00108070 RMS(Int)= 0.00025229 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00025229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.16076 0.01906 0.10264 0.00751 0.11004 4.27080 R2 3.94993 0.00011 0.01087 -0.00057 0.01030 3.96023 R3 4.27123 0.00281 -0.02908 0.03944 0.01036 4.28159 R4 5.05633 -0.01271 -0.01823 -0.06266 -0.08078 4.97555 R5 4.15888 0.01886 0.10257 0.00740 0.10985 4.26873 R6 3.94700 -0.00003 0.01198 -0.00170 0.01028 3.95728 R7 3.94693 -0.00005 0.01196 -0.00197 0.00999 3.95692 R8 5.05065 -0.01297 -0.01931 -0.06318 -0.08240 4.96825 A1 1.91496 -0.00055 -0.01822 -0.00271 -0.02111 1.89385 A2 1.92940 -0.00057 -0.02092 -0.00234 -0.02351 1.90589 A3 1.50160 0.00786 -0.02201 0.01322 -0.00898 1.49262 A4 2.19537 -0.00363 0.05106 -0.00583 0.04508 2.24045 A5 1.89254 0.00052 -0.00661 0.00207 -0.00499 1.88755 A6 1.90401 0.00051 -0.00864 0.00266 -0.00645 1.89756 A7 1.91869 -0.00043 -0.02026 -0.00218 -0.02267 1.89602 A8 1.91992 -0.00050 -0.01869 -0.00224 -0.02110 1.89882 A9 1.50324 0.00796 -0.02180 0.01338 -0.00864 1.49460 A10 2.20375 -0.00399 0.05104 -0.00715 0.04375 2.24749 A11 1.89392 0.00070 -0.00893 0.00302 -0.00634 1.88758 A12 1.89571 0.00063 -0.00680 0.00292 -0.00433 1.89138 A13 1.84617 -0.01699 -0.00313 -0.03099 -0.03439 1.81177 A14 1.43218 0.00117 0.04694 0.00439 0.05201 1.48419 D1 -1.88912 -0.00333 0.01744 -0.00669 0.01042 -1.87870 D2 1.89977 0.00342 -0.01780 0.00772 -0.00974 1.89003 D3 -0.00115 -0.00002 0.00134 0.00007 0.00135 0.00020 D4 0.00092 0.00003 -0.00104 -0.00004 -0.00109 -0.00017 D5 1.91164 0.00206 -0.02802 0.00154 -0.02642 1.88522 D6 -1.92563 -0.00210 0.02946 -0.00225 0.02709 -1.89854 D7 -1.88905 -0.00357 0.01751 -0.00800 0.00921 -1.87984 D8 1.89332 0.00354 -0.01786 0.00776 -0.00978 1.88353 D9 0.00115 0.00002 -0.00134 -0.00007 -0.00136 -0.00020 D10 -0.00092 -0.00003 0.00104 0.00004 0.00109 0.00017 D11 1.91434 0.00219 -0.02829 0.00232 -0.02586 1.88847 D12 -1.91757 -0.00218 0.02863 -0.00221 0.02636 -1.89120 Item Value Threshold Converged? Maximum Force 0.019064 0.000450 NO RMS Force 0.006794 0.000300 NO Maximum Displacement 0.080893 0.001800 NO RMS Displacement 0.036675 0.001200 NO Predicted change in Energy=-2.840744D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.805274 -0.346715 -0.000105 2 13 0 1.707378 2.169945 -0.004854 3 17 0 -0.534989 1.897073 -0.000982 4 17 0 2.301901 2.850229 1.884330 5 17 0 2.300162 2.856494 -1.892109 6 17 0 -1.486015 -0.935566 -1.892632 7 35 0 -1.557617 -1.005781 2.032896 8 35 0 1.825382 -0.456492 -0.004041 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.556265 0.000000 3 Cl 2.260008 2.258913 0.000000 4 Cl 4.840050 2.094102 3.537069 0.000000 5 Cl 4.846025 2.093913 3.540471 3.776445 0.000000 6 Cl 2.095665 4.837940 3.536472 6.553320 5.358625 7 Br 2.265719 4.989775 3.689036 5.457725 6.723488 8 Br 2.632948 2.629087 3.333261 3.837632 3.842668 6 7 8 6 Cl 0.000000 7 Br 3.926809 0.000000 8 Br 3.842087 3.986917 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 1.373551 0.566001 -0.222777 2 13 0 -2.079895 -0.280507 -0.287259 3 17 0 -0.308688 0.064313 -1.646160 4 17 0 -2.503758 -2.330883 -0.247747 5 17 0 -3.404897 1.328821 -0.484505 6 17 0 1.796980 2.611789 -0.387921 7 35 0 2.828031 -1.169576 -0.146995 8 35 0 -0.418641 0.250430 1.680084 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5311679 0.2672096 0.2332364 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 786.7899571242 Hartrees. Warning! Br atom 7 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= 690 LenP2D= 4079. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.33D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.004483 -0.000717 -0.003166 Ang= -0.63 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -2352.40297071 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4079. 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 0.019868283 -0.003242651 -0.002728466 2 13 0.003728172 -0.019534122 0.000110320 3 17 -0.013931749 0.014151474 -0.000054383 4 17 0.001323559 0.001826711 -0.003265044 5 17 0.001284255 0.001737085 0.003234060 6 17 -0.001650868 -0.001241141 0.003041877 7 35 -0.002535641 -0.001986547 -0.000256483 8 35 -0.008086012 0.008289191 -0.000081882 ------------------------------------------------------------------- Cartesian Forces: Max 0.019868283 RMS 0.007614402 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015052022 RMS 0.005359020 Search for a local minimum. Step number 12 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 DE= -4.26D-03 DEPred=-2.84D-03 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 2.26D-01 DXNew= 2.1518D+00 6.7860D-01 Trust test= 1.50D+00 RLast= 2.26D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05023 0.09241 0.10321 0.10698 0.17088 Eigenvalues --- 0.17093 0.17108 0.17700 0.17821 0.17977 Eigenvalues --- 0.18041 0.18269 0.20985 0.21102 0.27631 Eigenvalues --- 0.36233 1.26899 2.74913 RFO step: Lambda=-2.75530570D-03 EMin= 5.02284315D-02 Quartic linear search produced a step of 0.77557. Iteration 1 RMS(Cart)= 0.03556824 RMS(Int)= 0.00068199 Iteration 2 RMS(Cart)= 0.00125114 RMS(Int)= 0.00012305 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00012305 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.27080 0.00824 0.08534 0.00135 0.08677 4.35756 R2 3.96023 -0.00186 0.00799 -0.00167 0.00632 3.96655 R3 4.28159 0.00119 0.00804 -0.01438 -0.00634 4.27525 R4 4.97555 -0.01039 -0.06265 -0.04843 -0.11114 4.86441 R5 4.26873 0.00806 0.08520 0.00137 0.08664 4.35536 R6 3.95728 -0.00198 0.00797 -0.00103 0.00695 3.96423 R7 3.95692 -0.00198 0.00775 -0.00094 0.00681 3.96373 R8 4.96825 -0.01062 -0.06390 -0.04863 -0.11260 4.85566 A1 1.89385 0.00048 -0.01637 0.00241 -0.01408 1.87977 A2 1.90589 0.00054 -0.01823 0.00140 -0.01701 1.88888 A3 1.49262 0.00920 -0.00697 0.02390 0.01692 1.50954 A4 2.24045 -0.00605 0.03497 -0.01971 0.01501 2.25546 A5 1.88755 0.00079 -0.00387 0.00447 0.00046 1.88801 A6 1.89756 0.00091 -0.00500 0.00436 -0.00075 1.89681 A7 1.89602 0.00069 -0.01758 0.00247 -0.01530 1.88072 A8 1.89882 0.00051 -0.01636 0.00204 -0.01445 1.88438 A9 1.49460 0.00930 -0.00670 0.02398 0.01727 1.51187 A10 2.24749 -0.00641 0.03393 -0.02048 0.01320 2.26070 A11 1.88758 0.00111 -0.00492 0.00491 -0.00011 1.88746 A12 1.89138 0.00088 -0.00336 0.00436 0.00086 1.89224 A13 1.81177 -0.01505 -0.02667 -0.03861 -0.06497 1.74681 A14 1.48419 -0.00345 0.04034 -0.00927 0.03078 1.51497 D1 -1.87870 -0.00392 0.00808 -0.01247 -0.00436 -1.88306 D2 1.89003 0.00404 -0.00755 0.01292 0.00530 1.89532 D3 0.00020 -0.00007 0.00105 0.00011 0.00111 0.00131 D4 -0.00017 0.00006 -0.00085 -0.00010 -0.00099 -0.00116 D5 1.88522 0.00351 -0.02049 0.01018 -0.01035 1.87487 D6 -1.89854 -0.00359 0.02101 -0.00964 0.01136 -1.88717 D7 -1.87984 -0.00418 0.00714 -0.01327 -0.00605 -1.88589 D8 1.88353 0.00411 -0.00759 0.01254 0.00491 1.88844 D9 -0.00020 0.00007 -0.00105 -0.00011 -0.00111 -0.00131 D10 0.00017 -0.00006 0.00085 0.00010 0.00099 0.00116 D11 1.88847 0.00368 -0.02006 0.01050 -0.00955 1.87893 D12 -1.89120 -0.00364 0.02045 -0.00996 0.01054 -1.88066 Item Value Threshold Converged? Maximum Force 0.015052 0.000450 NO RMS Force 0.005359 0.000300 NO Maximum Displacement 0.090635 0.001800 NO RMS Displacement 0.035873 0.001200 NO Predicted change in Energy=-2.167892D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.784456 -0.353361 -0.000220 2 13 0 1.712780 2.147476 -0.004418 3 17 0 -0.582951 1.943740 0.000562 4 17 0 2.299553 2.819726 1.894121 5 17 0 2.297968 2.826421 -1.900772 6 17 0 -1.456412 -0.934490 -1.901958 7 35 0 -1.524342 -0.999422 2.037783 8 35 0 1.788789 -0.420902 -0.002594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.534174 0.000000 3 Cl 2.305923 2.304758 0.000000 4 Cl 4.813328 2.097778 3.558335 0.000000 5 Cl 4.819175 2.097515 3.562848 3.794899 0.000000 6 Cl 2.099010 4.810712 3.559034 6.527758 5.314115 7 Br 2.262363 4.955049 3.701175 5.406358 6.690243 8 Br 2.574133 2.569503 3.349133 3.789469 3.795715 6 7 8 6 Cl 0.000000 7 Br 3.940862 0.000000 8 Br 3.795087 3.933785 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 1.362314 0.574985 -0.198755 2 13 0 -2.065189 -0.284609 -0.259628 3 17 0 -0.307226 0.070444 -1.707182 4 17 0 -2.464960 -2.343751 -0.231516 5 17 0 -3.391004 1.330316 -0.443486 6 17 0 1.760874 2.630134 -0.351573 7 35 0 2.809955 -1.162531 -0.138216 8 35 0 -0.410619 0.235208 1.636298 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5331949 0.2719989 0.2355768 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 785.9366108488 Hartrees. Warning! Br atom 7 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= 690 LenP2D= 4084. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.99D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002630 -0.000517 -0.002133 Ang= -0.39 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40630786 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4084. 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 0.015578864 0.005561283 -0.004316434 2 13 -0.004608885 -0.014564797 0.000163963 3 17 -0.005654279 0.005999115 -0.000158882 4 17 0.001579793 0.001638407 -0.004290668 5 17 0.001526668 0.001519290 0.004256091 6 17 -0.001458452 -0.001494209 0.003974050 7 35 -0.003045214 -0.002828161 0.000559711 8 35 -0.003918493 0.004169072 -0.000187831 ------------------------------------------------------------------- Cartesian Forces: Max 0.015578864 RMS 0.005440972 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010358109 RMS 0.004255749 Search for a local minimum. Step number 13 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 12 13 DE= -3.34D-03 DEPred=-2.17D-03 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 2.1518D+00 6.5641D-01 Trust test= 1.54D+00 RLast= 2.19D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04267 0.09426 0.10233 0.10737 0.17075 Eigenvalues --- 0.17088 0.17093 0.17414 0.17839 0.17916 Eigenvalues --- 0.18037 0.18241 0.20932 0.21052 0.26029 Eigenvalues --- 0.32848 1.27011 2.74091 RFO step: Lambda=-1.89912121D-03 EMin= 4.26651651D-02 Quartic linear search produced a step of 0.76567. Iteration 1 RMS(Cart)= 0.03267378 RMS(Int)= 0.00075612 Iteration 2 RMS(Cart)= 0.00091656 RMS(Int)= 0.00037066 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00037066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35756 0.00122 0.06643 -0.01029 0.05646 4.41402 R2 3.96655 -0.00272 0.00484 -0.00496 -0.00012 3.96643 R3 4.27525 0.00231 -0.00486 0.01902 0.01416 4.28941 R4 4.86441 -0.00668 -0.08510 -0.01720 -0.10260 4.76181 R5 4.35536 0.00093 0.06633 -0.01033 0.05632 4.41168 R6 3.96423 -0.00292 0.00532 -0.00530 0.00002 3.96424 R7 3.96373 -0.00293 0.00521 -0.00530 -0.00009 3.96364 R8 4.85566 -0.00692 -0.08621 -0.01722 -0.10373 4.75193 A1 1.87977 0.00125 -0.01078 0.00774 -0.00330 1.87647 A2 1.88888 0.00155 -0.01302 0.00872 -0.00460 1.88428 A3 1.50954 0.00766 0.01296 0.02033 0.03328 1.54282 A4 2.25546 -0.00699 0.01149 -0.02915 -0.01789 2.23756 A5 1.88801 0.00090 0.00035 0.00495 0.00524 1.89325 A6 1.89681 0.00125 -0.00058 0.00647 0.00590 1.90271 A7 1.88072 0.00159 -0.01171 0.00881 -0.00322 1.87750 A8 1.88438 0.00133 -0.01106 0.00792 -0.00342 1.88095 A9 1.51187 0.00779 0.01322 0.02039 0.03362 1.54548 A10 2.26070 -0.00728 0.01011 -0.02963 -0.01975 2.24095 A11 1.88746 0.00136 -0.00009 0.00650 0.00639 1.89385 A12 1.89224 0.00102 0.00066 0.00531 0.00591 1.89816 A13 1.74681 -0.01036 -0.04974 -0.02396 -0.07235 1.67446 A14 1.51497 -0.00509 0.02357 -0.01676 0.00545 1.52042 D1 -1.88306 -0.00354 -0.00334 -0.01237 -0.01559 -1.89865 D2 1.89532 0.00377 0.00406 0.01340 0.01728 1.91260 D3 0.00131 -0.00013 0.00085 -0.00046 0.00037 0.00168 D4 -0.00116 0.00011 -0.00076 0.00040 -0.00039 -0.00155 D5 1.87487 0.00395 -0.00793 0.01535 0.00753 1.88240 D6 -1.88717 -0.00416 0.00870 -0.01594 -0.00738 -1.89456 D7 -1.88589 -0.00384 -0.00463 -0.01322 -0.01770 -1.90359 D8 1.88844 0.00377 0.00376 0.01296 0.01660 1.90504 D9 -0.00131 0.00013 -0.00085 0.00046 -0.00037 -0.00168 D10 0.00116 -0.00011 0.00076 -0.00040 0.00039 0.00155 D11 1.87893 0.00416 -0.00731 0.01578 0.00863 1.88756 D12 -1.88066 -0.00413 0.00807 -0.01574 -0.00780 -1.88847 Item Value Threshold Converged? Maximum Force 0.010358 0.000450 NO RMS Force 0.004256 0.000300 NO Maximum Displacement 0.092105 0.001800 NO RMS Displacement 0.032945 0.001200 NO Predicted change in Energy=-1.742088D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.751442 -0.340230 -0.001376 2 13 0 1.700020 2.114360 -0.004716 3 17 0 -0.631353 1.992480 0.000634 4 17 0 2.302842 2.798015 1.884710 5 17 0 2.300672 2.804003 -1.892305 6 17 0 -1.432064 -0.936039 -1.895402 7 35 0 -1.505454 -1.004060 2.034072 8 35 0 1.767706 -0.399341 -0.003112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.469105 0.000000 3 Cl 2.335800 2.334563 0.000000 4 Cl 4.768076 2.097786 3.578844 0.000000 5 Cl 4.772547 2.097470 3.583093 3.777020 0.000000 6 Cl 2.098946 4.763358 3.579430 6.494761 5.284055 7 Br 2.269857 4.914902 3.725342 5.383419 6.663660 8 Br 2.519842 2.514613 3.387670 3.751443 3.756929 6 7 8 6 Cl 0.000000 7 Br 3.930748 0.000000 8 Br 3.755973 3.902483 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 1.328999 0.573477 -0.183946 2 13 0 -2.032595 -0.281656 -0.239815 3 17 0 -0.307453 0.070193 -1.772874 4 17 0 -2.446873 -2.337960 -0.213449 5 17 0 -3.379726 1.316546 -0.414090 6 17 0 1.738505 2.627068 -0.327618 7 35 0 2.803435 -1.151360 -0.127164 8 35 0 -0.407119 0.228986 1.609604 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5367949 0.2747892 0.2381073 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 786.7572905455 Hartrees. Warning! Br atom 7 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= 690 LenP2D= 4091. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.46D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000690 -0.000222 -0.001534 Ang= -0.19 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) = -2352.40869041 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4091. 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 0.008099604 0.008781075 -0.002548694 2 13 -0.008260136 -0.007416851 0.000204734 3 17 0.001101254 -0.000846016 -0.000163176 4 17 0.001480256 0.001293750 -0.003760019 5 17 0.001439098 0.001195250 0.003695805 6 17 -0.001173283 -0.001433792 0.003516235 7 35 -0.002125408 -0.002212468 -0.000769847 8 35 -0.000561385 0.000639054 -0.000175038 ------------------------------------------------------------------- Cartesian Forces: Max 0.008781075 RMS 0.003742548 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006366768 RMS 0.002982517 Search for a local minimum. Step number 14 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 13 14 DE= -2.38D-03 DEPred=-1.74D-03 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.94D-01 DXNew= 2.1518D+00 5.8193D-01 Trust test= 1.37D+00 RLast= 1.94D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04516 0.09081 0.10452 0.10769 0.16411 Eigenvalues --- 0.16909 0.17088 0.17104 0.18115 0.18163 Eigenvalues --- 0.18226 0.18541 0.20717 0.20901 0.23427 Eigenvalues --- 0.29114 1.26768 2.72838 RFO step: Lambda=-1.15977967D-03 EMin= 4.51591315D-02 Quartic linear search produced a step of 0.54141. Iteration 1 RMS(Cart)= 0.02399992 RMS(Int)= 0.00049313 Iteration 2 RMS(Cart)= 0.00038022 RMS(Int)= 0.00029953 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00029953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.41402 -0.00322 0.03057 -0.02286 0.00789 4.42191 R2 3.96643 -0.00239 -0.00007 -0.00375 -0.00382 3.96262 R3 4.28941 0.00066 0.00767 -0.00550 0.00217 4.29157 R4 4.76181 -0.00253 -0.05555 0.00664 -0.04909 4.71273 R5 4.41168 -0.00344 0.03049 -0.02285 0.00783 4.41952 R6 3.96424 -0.00254 0.00001 -0.00396 -0.00395 3.96029 R7 3.96364 -0.00252 -0.00005 -0.00368 -0.00373 3.95992 R8 4.75193 -0.00260 -0.05616 0.00699 -0.04934 4.70259 A1 1.87647 0.00163 -0.00179 0.00978 0.00762 1.88409 A2 1.88428 0.00189 -0.00249 0.01046 0.00757 1.89185 A3 1.54282 0.00423 0.01802 0.01229 0.03014 1.57296 A4 2.23756 -0.00621 -0.00969 -0.02936 -0.03913 2.19843 A5 1.89325 0.00097 0.00284 0.00557 0.00812 1.90138 A6 1.90271 0.00128 0.00319 0.00642 0.00934 1.91205 A7 1.87750 0.00189 -0.00174 0.01051 0.00835 1.88585 A8 1.88095 0.00165 -0.00185 0.00960 0.00736 1.88831 A9 1.54548 0.00430 0.01820 0.01225 0.03029 1.57577 A10 2.24095 -0.00637 -0.01069 -0.02938 -0.04016 2.20079 A11 1.89385 0.00133 0.00346 0.00663 0.00979 1.90364 A12 1.89816 0.00104 0.00320 0.00551 0.00842 1.90658 A13 1.67446 -0.00438 -0.03917 -0.00644 -0.04461 1.62985 A14 1.52042 -0.00416 0.00295 -0.01809 -0.01582 1.50460 D1 -1.89865 -0.00263 -0.00844 -0.01107 -0.01969 -1.91834 D2 1.91260 0.00281 0.00936 0.01130 0.02081 1.93341 D3 0.00168 -0.00011 0.00020 -0.00047 -0.00028 0.00140 D4 -0.00155 0.00010 -0.00021 0.00044 0.00024 -0.00132 D5 1.88240 0.00335 0.00408 0.01542 0.01977 1.90217 D6 -1.89456 -0.00351 -0.00400 -0.01556 -0.01985 -1.91440 D7 -1.90359 -0.00285 -0.00959 -0.01137 -0.02114 -1.92473 D8 1.90504 0.00277 0.00899 0.01114 0.02030 1.92535 D9 -0.00168 0.00011 -0.00020 0.00047 0.00028 -0.00140 D10 0.00155 -0.00010 0.00021 -0.00044 -0.00024 0.00132 D11 1.88756 0.00349 0.00467 0.01544 0.02042 1.90798 D12 -1.88847 -0.00345 -0.00422 -0.01536 -0.01987 -1.90834 Item Value Threshold Converged? Maximum Force 0.006367 0.000450 NO RMS Force 0.002983 0.000300 NO Maximum Displacement 0.050681 0.001800 NO RMS Displacement 0.024064 0.001200 NO Predicted change in Energy=-9.505796D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.725917 -0.319676 -0.000942 2 13 0 1.680126 2.089045 -0.004670 3 17 0 -0.657536 2.019299 0.000852 4 17 0 2.313098 2.797141 1.863456 5 17 0 2.308987 2.800941 -1.872517 6 17 0 -1.428416 -0.944238 -1.875380 7 35 0 -1.506134 -1.015373 2.015174 8 35 0 1.766720 -0.397952 -0.003469 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.404555 0.000000 3 Cl 2.339975 2.338709 0.000000 4 Cl 4.735625 2.095697 3.591517 0.000000 5 Cl 4.738322 2.095499 3.594543 3.735978 0.000000 6 Cl 2.096926 4.728995 3.591247 6.478868 5.290988 7 Br 2.271003 4.885636 3.739899 5.398594 6.650831 8 Br 2.493867 2.488505 3.423469 3.740663 3.744371 6 7 8 6 Cl 0.000000 7 Br 3.891980 0.000000 8 Br 3.743176 3.894573 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 1.299485 0.556893 -0.182562 2 13 0 -2.003357 -0.267435 -0.234700 3 17 0 -0.307567 0.064686 -1.810629 4 17 0 -2.469369 -2.310417 -0.202992 5 17 0 -3.373457 1.308832 -0.405938 6 17 0 1.757294 2.598422 -0.322816 7 35 0 2.801380 -1.145428 -0.120387 8 35 0 -0.406152 0.230890 1.607382 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5417985 0.2745080 0.2396573 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 788.2984706266 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= 694 LenP2D= 4105. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.04D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000812 0.000024 0.001638 Ang= 0.21 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) = -2352.41002038 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4105. 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 0.003061387 0.007743745 -0.001693973 2 13 -0.007364118 -0.002468466 0.000157632 3 17 0.004102165 -0.003873899 -0.000143273 4 17 0.001040981 0.000849786 -0.002357374 5 17 0.001020535 0.000788043 0.002303356 6 17 -0.000782788 -0.001028736 0.002208796 7 35 -0.001481441 -0.001607348 -0.000343343 8 35 0.000403280 -0.000403124 -0.000131821 ------------------------------------------------------------------- Cartesian Forces: Max 0.007743745 RMS 0.002817582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004517661 RMS 0.001944317 Search for a local minimum. Step number 15 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 14 15 DE= -1.33D-03 DEPred=-9.51D-04 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 2.1518D+00 3.8021D-01 Trust test= 1.40D+00 RLast= 1.27D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04668 0.08026 0.10317 0.10778 0.15572 Eigenvalues --- 0.16642 0.17088 0.17098 0.18375 0.18418 Eigenvalues --- 0.18457 0.18919 0.19885 0.20463 0.20746 Eigenvalues --- 0.28687 1.26345 2.71790 RFO step: Lambda=-6.17312045D-04 EMin= 4.66789180D-02 Quartic linear search produced a step of 0.74842. Iteration 1 RMS(Cart)= 0.02385425 RMS(Int)= 0.00051741 Iteration 2 RMS(Cart)= 0.00040858 RMS(Int)= 0.00028737 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00028737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.42191 -0.00432 0.00591 -0.03134 -0.02538 4.39653 R2 3.96262 -0.00141 -0.00286 -0.00134 -0.00420 3.95842 R3 4.29157 0.00070 0.00162 0.00770 0.00933 4.30090 R4 4.71273 -0.00037 -0.03674 0.01061 -0.02618 4.68654 R5 4.41952 -0.00452 0.00586 -0.03134 -0.02542 4.39410 R6 3.96029 -0.00150 -0.00295 -0.00148 -0.00443 3.95586 R7 3.95992 -0.00148 -0.00279 -0.00131 -0.00409 3.95583 R8 4.70259 -0.00036 -0.03693 0.01105 -0.02593 4.67667 A1 1.88409 0.00139 0.00571 0.00836 0.01368 1.89777 A2 1.89185 0.00162 0.00567 0.00953 0.01477 1.90662 A3 1.57296 0.00108 0.02256 -0.00246 0.01984 1.59280 A4 2.19843 -0.00420 -0.02929 -0.01872 -0.04802 2.15042 A5 1.90138 0.00081 0.00608 0.00399 0.00963 1.91101 A6 1.91205 0.00106 0.00699 0.00489 0.01143 1.92349 A7 1.88585 0.00157 0.00625 0.00901 0.01482 1.90068 A8 1.88831 0.00140 0.00551 0.00834 0.01345 1.90176 A9 1.57577 0.00112 0.02267 -0.00255 0.01986 1.59563 A10 2.20079 -0.00423 -0.03006 -0.01822 -0.04829 2.15250 A11 1.90364 0.00106 0.00733 0.00477 0.01164 1.91528 A12 1.90658 0.00086 0.00630 0.00401 0.00988 1.91646 A13 1.62985 -0.00025 -0.03339 0.01200 -0.02087 1.60898 A14 1.50460 -0.00195 -0.01184 -0.00699 -0.01882 1.48578 D1 -1.91834 -0.00148 -0.01474 -0.00487 -0.01995 -1.93830 D2 1.93341 0.00162 0.01557 0.00504 0.02098 1.95439 D3 0.00140 -0.00009 -0.00021 -0.00050 -0.00073 0.00067 D4 -0.00132 0.00008 0.00018 0.00048 0.00068 -0.00063 D5 1.90217 0.00206 0.01479 0.00896 0.02406 1.92622 D6 -1.91440 -0.00219 -0.01485 -0.00941 -0.02459 -1.93900 D7 -1.92473 -0.00162 -0.01582 -0.00479 -0.02099 -1.94572 D8 1.92535 0.00157 0.01520 0.00491 0.02046 1.94581 D9 -0.00140 0.00009 0.00021 0.00050 0.00073 -0.00067 D10 0.00132 -0.00008 -0.00018 -0.00048 -0.00068 0.00063 D11 1.90798 0.00213 0.01528 0.00878 0.02440 1.93238 D12 -1.90834 -0.00211 -0.01487 -0.00895 -0.02413 -1.93247 Item Value Threshold Converged? Maximum Force 0.004518 0.000450 NO RMS Force 0.001944 0.000300 NO Maximum Displacement 0.050285 0.001800 NO RMS Displacement 0.023980 0.001200 NO Predicted change in Energy=-6.240125D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.708021 -0.298856 -0.000490 2 13 0 1.660750 2.072123 -0.004862 3 17 0 -0.664070 2.027273 0.000345 4 17 0 2.328874 2.809579 1.836846 5 17 0 2.322726 2.810988 -1.848204 6 17 0 -1.437479 -0.957308 -1.850387 7 35 0 -1.521765 -1.034356 1.993690 8 35 0 1.769913 -0.400253 -0.004434 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.351512 0.000000 3 Cl 2.326544 2.325258 0.000000 4 Cl 4.718146 2.093352 3.597562 0.000000 5 Cl 4.719174 2.093333 3.598929 3.685055 0.000000 6 Cl 2.094704 4.709823 3.595983 6.478467 5.323458 7 Br 2.275938 4.875738 3.752684 5.443147 6.657847 8 Br 2.480011 2.474785 3.437612 3.742428 3.743950 6 7 8 6 Cl 0.000000 7 Br 3.845773 0.000000 8 Br 3.742354 3.902528 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 1.275072 0.536866 -0.187185 2 13 0 -1.982272 -0.250501 -0.236118 3 17 0 -0.309825 0.058352 -1.821790 4 17 0 -2.513710 -2.274885 -0.196568 5 17 0 -3.376550 1.301552 -0.406889 6 17 0 1.795103 2.561208 -0.326437 7 35 0 2.809703 -1.142344 -0.116060 8 35 0 -0.407466 0.236383 1.609820 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5489974 0.2722861 0.2398024 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.1042940450 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= 694 LenP2D= 4111. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.74D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001425 0.000094 0.002747 Ang= 0.35 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) = -2352.41081964 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4111. 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 -0.000645500 0.003969168 -0.000033241 2 13 -0.004025337 0.000765230 0.000068272 3 17 0.003867914 -0.003740532 -0.000065088 4 17 0.000447862 0.000370838 -0.000684477 5 17 0.000448729 0.000347720 0.000660317 6 17 -0.000364529 -0.000472209 0.000683166 7 35 -0.000397837 -0.000479611 -0.000583304 8 35 0.000668698 -0.000760604 -0.000045646 ------------------------------------------------------------------- Cartesian Forces: Max 0.004025337 RMS 0.001659141 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003239145 RMS 0.001056098 Search for a local minimum. Step number 16 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 14 15 16 DE= -7.99D-04 DEPred=-6.24D-04 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.20D-01 DXNew= 2.1518D+00 3.5909D-01 Trust test= 1.28D+00 RLast= 1.20D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04792 0.06192 0.10246 0.10781 0.13353 Eigenvalues --- 0.16403 0.17088 0.17098 0.18564 0.18614 Eigenvalues --- 0.18643 0.18749 0.19233 0.20234 0.20605 Eigenvalues --- 0.29118 1.25902 2.71019 RFO step: Lambda=-2.60886764D-04 EMin= 4.79196292D-02 Quartic linear search produced a step of 0.42664. Iteration 1 RMS(Cart)= 0.01581750 RMS(Int)= 0.00014752 Iteration 2 RMS(Cart)= 0.00014289 RMS(Int)= 0.00008540 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008540 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.39653 -0.00312 -0.01083 -0.02322 -0.03404 4.36249 R2 3.95842 -0.00033 -0.00179 0.00026 -0.00153 3.95689 R3 4.30090 -0.00021 0.00398 -0.00378 0.00019 4.30109 R4 4.68654 0.00078 -0.01117 0.01925 0.00807 4.69462 R5 4.39410 -0.00324 -0.01084 -0.02320 -0.03404 4.36006 R6 3.95586 -0.00033 -0.00189 0.00034 -0.00155 3.95431 R7 3.95583 -0.00032 -0.00175 0.00041 -0.00134 3.95448 R8 4.67667 0.00087 -0.01106 0.01966 0.00860 4.68526 A1 1.89777 0.00079 0.00584 0.00431 0.01004 1.90781 A2 1.90662 0.00088 0.00630 0.00495 0.01113 1.91775 A3 1.59280 -0.00085 0.00846 -0.00712 0.00126 1.59406 A4 2.15042 -0.00167 -0.02049 -0.00542 -0.02590 2.12452 A5 1.91101 0.00052 0.00411 0.00144 0.00542 1.91643 A6 1.92349 0.00061 0.00488 0.00160 0.00633 1.92982 A7 1.90068 0.00081 0.00632 0.00439 0.01060 1.91127 A8 1.90176 0.00076 0.00574 0.00419 0.00982 1.91158 A9 1.59563 -0.00084 0.00847 -0.00723 0.00116 1.59679 A10 2.15250 -0.00157 -0.02060 -0.00457 -0.02517 2.12733 A11 1.91528 0.00058 0.00496 0.00145 0.00627 1.92155 A12 1.91646 0.00051 0.00422 0.00123 0.00531 1.92177 A13 1.60898 0.00177 -0.00890 0.01682 0.00802 1.61699 A14 1.48578 -0.00009 -0.00803 -0.00246 -0.01043 1.47534 D1 -1.93830 -0.00039 -0.00851 0.00020 -0.00843 -1.94673 D2 1.95439 0.00044 0.00895 -0.00046 0.00862 1.96301 D3 0.00067 -0.00003 -0.00031 -0.00024 -0.00056 0.00011 D4 -0.00063 0.00003 0.00029 0.00024 0.00053 -0.00010 D5 1.92622 0.00063 0.01026 0.00233 0.01267 1.93889 D6 -1.93900 -0.00068 -0.01049 -0.00250 -0.01309 -1.95209 D7 -1.94572 -0.00040 -0.00895 0.00072 -0.00836 -1.95408 D8 1.94581 0.00038 0.00873 -0.00050 0.00835 1.95415 D9 -0.00067 0.00003 0.00031 0.00024 0.00057 -0.00011 D10 0.00063 -0.00003 -0.00029 -0.00024 -0.00053 0.00010 D11 1.93238 0.00061 0.01041 0.00188 0.01238 1.94477 D12 -1.93247 -0.00060 -0.01030 -0.00209 -0.01246 -1.94493 Item Value Threshold Converged? Maximum Force 0.003239 0.000450 NO RMS Force 0.001056 0.000300 NO Maximum Displacement 0.029804 0.001800 NO RMS Displacement 0.015822 0.001200 NO Predicted change in Energy=-2.125187D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.706165 -0.290701 0.000381 2 13 0 1.653411 2.070873 -0.004832 3 17 0 -0.653204 2.017223 0.000190 4 17 0 2.338827 2.824599 1.822952 5 17 0 2.331495 2.824582 -1.835459 6 17 0 -1.451361 -0.966333 -1.836084 7 35 0 -1.537536 -1.045602 1.980106 8 35 0 1.775461 -0.405454 -0.004750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.338362 0.000000 3 Cl 2.308531 2.307245 0.000000 4 Cl 4.722163 2.092532 3.595353 0.000000 5 Cl 4.722571 2.092623 3.595813 3.658418 0.000000 6 Cl 2.093896 4.713567 3.593127 6.490395 5.355468 7 Br 2.276041 4.882063 3.752733 5.479903 6.671301 8 Br 2.484283 2.479333 3.430424 3.753814 3.754172 6 7 8 6 Cl 0.000000 7 Br 3.817986 0.000000 8 Br 3.752432 3.914766 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 1.269977 0.524351 -0.193058 2 13 0 -1.979208 -0.240590 -0.241225 3 17 0 -0.311371 0.054483 -1.807951 4 17 0 -2.548563 -2.253698 -0.197413 5 17 0 -3.382893 1.301657 -0.415048 6 17 0 1.827365 2.537709 -0.334872 7 35 0 2.817049 -1.143299 -0.116408 8 35 0 -0.408967 0.241257 1.615994 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5533796 0.2701260 0.2390327 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.9968778240 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= 694 LenP2D= 4116. 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= 0.999997 0.001061 0.000097 0.002260 Ang= 0.29 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) = -2352.41107191 A.U. after 10 cycles NFock= 10 Conv=0.64D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4116. 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 -0.000525536 0.000659470 0.000196068 2 13 -0.000752250 0.000561204 -0.000003503 3 17 0.001428741 -0.001330394 -0.000019695 4 17 0.000073216 0.000093061 0.000079945 5 17 0.000082272 0.000085667 -0.000073397 6 17 -0.000108869 -0.000104178 -0.000050682 7 35 -0.000053433 -0.000044325 -0.000123304 8 35 -0.000144140 0.000079495 -0.000005433 ------------------------------------------------------------------- Cartesian Forces: Max 0.001428741 RMS 0.000481072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001158274 RMS 0.000395680 Search for a local minimum. Step number 17 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 13 14 15 16 17 DE= -2.52D-04 DEPred=-2.13D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 7.38D-02 DXNew= 2.1518D+00 2.2128D-01 Trust test= 1.19D+00 RLast= 7.38D-02 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04371 0.06160 0.10016 0.10756 0.10867 Eigenvalues --- 0.16329 0.17088 0.17098 0.18592 0.18642 Eigenvalues --- 0.18654 0.18682 0.19243 0.20161 0.20566 Eigenvalues --- 0.29108 1.25717 2.70941 RFO step: Lambda=-3.00277705D-05 EMin= 4.37060740D-02 Quartic linear search produced a step of 0.23947. Iteration 1 RMS(Cart)= 0.00541512 RMS(Int)= 0.00001471 Iteration 2 RMS(Cart)= 0.00002158 RMS(Int)= 0.00000705 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000705 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36249 -0.00083 -0.00815 -0.00440 -0.01255 4.34994 R2 3.95689 0.00012 -0.00037 0.00105 0.00069 3.95758 R3 4.30109 -0.00007 0.00005 0.00027 0.00031 4.30141 R4 4.69462 0.00018 0.00193 0.00094 0.00286 4.69748 R5 4.36006 -0.00092 -0.00815 -0.00442 -0.01257 4.34749 R6 3.95431 0.00013 -0.00037 0.00107 0.00070 3.95501 R7 3.95448 0.00012 -0.00032 0.00101 0.00069 3.95517 R8 4.68526 0.00024 0.00206 0.00102 0.00307 4.68833 A1 1.90781 0.00022 0.00240 -0.00004 0.00237 1.91018 A2 1.91775 0.00026 0.00267 0.00018 0.00284 1.92059 A3 1.59406 -0.00086 0.00030 -0.00598 -0.00568 1.58838 A4 2.12452 -0.00024 -0.00620 0.00331 -0.00290 2.12162 A5 1.91643 0.00022 0.00130 -0.00002 0.00127 1.91770 A6 1.92982 0.00025 0.00152 0.00001 0.00152 1.93134 A7 1.91127 0.00020 0.00254 -0.00017 0.00236 1.91363 A8 1.91158 0.00020 0.00235 -0.00006 0.00229 1.91387 A9 1.59679 -0.00086 0.00028 -0.00601 -0.00573 1.59106 A10 2.12733 -0.00014 -0.00603 0.00382 -0.00221 2.12512 A11 1.92155 0.00021 0.00150 -0.00020 0.00130 1.92285 A12 1.92177 0.00020 0.00127 -0.00008 0.00118 1.92296 A13 1.61699 0.00116 0.00192 0.00760 0.00955 1.62654 A14 1.47534 0.00056 -0.00250 0.00438 0.00186 1.47720 D1 -1.94673 0.00006 -0.00202 0.00233 0.00031 -1.94642 D2 1.96301 -0.00004 0.00206 -0.00236 -0.00029 1.96272 D3 0.00011 -0.00001 -0.00014 0.00000 -0.00014 -0.00003 D4 -0.00010 0.00001 0.00013 0.00000 0.00013 0.00003 D5 1.93889 -0.00006 0.00303 -0.00240 0.00064 1.93953 D6 -1.95209 0.00003 -0.00313 0.00228 -0.00086 -1.95294 D7 -1.95408 0.00008 -0.00200 0.00260 0.00060 -1.95348 D8 1.95415 -0.00008 0.00200 -0.00246 -0.00046 1.95370 D9 -0.00011 0.00001 0.00014 0.00000 0.00014 0.00003 D10 0.00010 -0.00001 -0.00013 0.00000 -0.00013 -0.00003 D11 1.94477 -0.00010 0.00297 -0.00264 0.00033 1.94509 D12 -1.94493 0.00009 -0.00299 0.00250 -0.00049 -1.94542 Item Value Threshold Converged? Maximum Force 0.001158 0.000450 NO RMS Force 0.000396 0.000300 NO Maximum Displacement 0.015362 0.001800 NO RMS Displacement 0.005408 0.001200 NO Predicted change in Energy=-2.509302D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.708889 -0.291621 0.000655 2 13 0 1.654611 2.073843 -0.004869 3 17 0 -0.645075 2.009384 0.000135 4 17 0 2.341233 2.829607 1.822045 5 17 0 2.333775 2.829378 -1.834760 6 17 0 -1.456387 -0.968764 -1.834733 7 35 0 -1.542692 -1.048415 1.978825 8 35 0 1.774352 -0.404224 -0.004795 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.343888 0.000000 3 Cl 2.301890 2.300595 0.000000 4 Cl 4.728929 2.092903 3.593071 0.000000 5 Cl 4.729396 2.092988 3.593435 3.656813 0.000000 6 Cl 2.094261 4.720612 3.590869 6.497813 5.365745 7 Br 2.276207 4.889405 3.751141 5.490766 6.678900 8 Br 2.485799 2.480959 3.417478 3.757174 3.757380 6 7 8 6 Cl 0.000000 7 Br 3.815366 0.000000 8 Br 3.755670 3.918228 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 1.272652 0.522789 -0.193925 2 13 0 -1.982902 -0.239190 -0.242329 3 17 0 -0.312282 0.055101 -1.796407 4 17 0 -2.557109 -2.251319 -0.199116 5 17 0 -3.386527 1.303530 -0.416832 6 17 0 1.835369 2.535006 -0.336268 7 35 0 2.820332 -1.144534 -0.117519 8 35 0 -0.409401 0.241499 1.614602 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5546961 0.2695729 0.2384704 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 791.0903412735 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= 694 LenP2D= 4116. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.75D-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 -0.000015 -0.000004 0.000487 Ang= -0.06 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) = -2352.41109795 A.U. after 8 cycles NFock= 8 Conv=0.18D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4116. 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 -0.000125264 -0.000268204 0.000120710 2 13 0.000192766 0.000165417 -0.000009090 3 17 -0.000009484 0.000091950 -0.000005973 4 17 -0.000007385 0.000032356 -0.000000747 5 17 0.000005033 0.000028892 0.000006356 6 17 -0.000046918 -0.000018066 0.000012813 7 35 -0.000010703 0.000023244 -0.000126323 8 35 0.000001956 -0.000055589 0.000002254 ------------------------------------------------------------------- Cartesian Forces: Max 0.000268204 RMS 0.000091238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000184729 RMS 0.000088672 Search for a local minimum. Step number 18 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 DE= -2.60D-05 DEPred=-2.51D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.33D-02 DXNew= 2.1518D+00 6.9803D-02 Trust test= 1.04D+00 RLast= 2.33D-02 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.04764 0.05953 0.10149 0.10416 0.10779 Eigenvalues --- 0.16356 0.17088 0.17098 0.18491 0.18553 Eigenvalues --- 0.18617 0.18643 0.19129 0.20188 0.20583 Eigenvalues --- 0.28265 1.25745 2.71081 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 RFO step: Lambda=-5.80087198D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04821 -0.04821 Iteration 1 RMS(Cart)= 0.00092707 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34994 0.00018 -0.00061 0.00099 0.00039 4.35033 R2 3.95758 0.00001 0.00003 -0.00009 -0.00005 3.95752 R3 4.30141 -0.00011 0.00002 -0.00105 -0.00103 4.30038 R4 4.69748 0.00009 0.00014 0.00174 0.00187 4.69935 R5 4.34749 0.00010 -0.00061 0.00096 0.00036 4.34785 R6 3.95501 0.00001 0.00003 -0.00012 -0.00009 3.95492 R7 3.95517 0.00001 0.00003 -0.00013 -0.00010 3.95507 R8 4.68833 0.00014 0.00015 0.00177 0.00192 4.69025 A1 1.91018 0.00003 0.00011 -0.00015 -0.00004 1.91014 A2 1.92059 0.00005 0.00014 -0.00007 0.00007 1.92066 A3 1.58838 -0.00018 -0.00027 -0.00060 -0.00087 1.58751 A4 2.12162 -0.00011 -0.00014 0.00013 -0.00001 2.12162 A5 1.91770 0.00009 0.00006 0.00022 0.00028 1.91798 A6 1.93134 0.00010 0.00007 0.00026 0.00034 1.93168 A7 1.91363 0.00001 0.00011 -0.00025 -0.00014 1.91350 A8 1.91387 0.00002 0.00011 -0.00019 -0.00008 1.91379 A9 1.59106 -0.00018 -0.00028 -0.00060 -0.00088 1.59018 A10 2.12512 -0.00004 -0.00011 0.00042 0.00031 2.12543 A11 1.92285 0.00008 0.00006 0.00015 0.00021 1.92306 A12 1.92296 0.00008 0.00006 0.00018 0.00024 1.92320 A13 1.62654 0.00018 0.00046 0.00079 0.00125 1.62779 A14 1.47720 0.00017 0.00009 0.00041 0.00050 1.47770 D1 -1.94642 -0.00003 0.00001 0.00002 0.00004 -1.94638 D2 1.96272 0.00004 -0.00001 0.00003 0.00002 1.96274 D3 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00004 D4 0.00003 0.00000 0.00001 0.00000 0.00001 0.00004 D5 1.93953 -0.00002 0.00003 -0.00037 -0.00034 1.93919 D6 -1.95294 0.00001 -0.00004 0.00027 0.00023 -1.95271 D7 -1.95348 -0.00001 0.00003 0.00012 0.00015 -1.95333 D8 1.95370 0.00002 -0.00002 -0.00007 -0.00009 1.95361 D9 0.00003 0.00000 0.00001 0.00000 0.00001 0.00004 D10 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00004 D11 1.94509 -0.00005 0.00002 -0.00049 -0.00047 1.94462 D12 -1.94542 0.00004 -0.00002 0.00042 0.00039 -1.94503 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.002010 0.001800 NO RMS Displacement 0.000927 0.001200 YES Predicted change in Energy=-7.024219D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.709543 -0.292502 0.000791 2 13 0 1.655557 2.074561 -0.004880 3 17 0 -0.644278 2.008667 0.000198 4 17 0 2.341486 2.830544 1.822149 5 17 0 2.334023 2.830293 -1.834888 6 17 0 -1.457451 -0.969146 -1.834582 7 35 0 -1.543582 -1.048678 1.978469 8 35 0 1.774716 -0.404551 -0.004753 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.346150 0.000000 3 Cl 2.302095 2.300785 0.000000 4 Cl 4.730702 2.092855 3.593018 0.000000 5 Cl 4.731265 2.092935 3.593452 3.657045 0.000000 6 Cl 2.094232 4.722581 3.590966 6.499326 5.367589 7 Br 2.275661 4.891093 3.750955 5.492409 6.680115 8 Br 2.486791 2.481974 3.416897 3.758275 3.758515 6 7 8 6 Cl 0.000000 7 Br 3.814852 0.000000 8 Br 3.756853 3.919078 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 1.273804 0.522502 -0.193736 2 13 0 -1.984186 -0.238991 -0.242235 3 17 0 -0.312346 0.054947 -1.795349 4 17 0 -2.558560 -2.251033 -0.199494 5 17 0 -3.387059 1.304247 -0.417568 6 17 0 1.837020 2.534491 -0.336882 7 35 0 2.820679 -1.144842 -0.117754 8 35 0 -0.409507 0.241678 1.615057 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5546924 0.2694288 0.2383627 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.9893292154 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= 694 LenP2D= 4116. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.77D-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 0.000030 0.000006 0.000112 Ang= 0.01 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) = -2352.41109884 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4116. 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 0.000059469 -0.000161071 0.000012504 2 13 0.000111763 0.000007720 -0.000007727 3 17 -0.000033152 0.000114468 -0.000006915 4 17 0.000006395 0.000028966 -0.000001435 5 17 0.000017890 0.000025148 0.000006955 6 17 -0.000036579 -0.000023385 0.000007782 7 35 -0.000048516 -0.000023833 -0.000012273 8 35 -0.000077270 0.000031987 0.000001108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161071 RMS 0.000054157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000156944 RMS 0.000054921 Search for a local minimum. Step number 19 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 DE= -8.92D-07 DEPred=-7.02D-07 R= 1.27D+00 Trust test= 1.27D+00 RLast= 3.59D-03 DXMaxT set to 1.28D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.05765 0.06314 0.09844 0.10705 0.10786 Eigenvalues --- 0.14073 0.16429 0.17088 0.17102 0.18547 Eigenvalues --- 0.18610 0.18640 0.19029 0.20198 0.20412 Eigenvalues --- 0.21840 1.25691 2.70907 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 RFO step: Lambda=-2.70085861D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.42404 -0.41786 -0.00618 Iteration 1 RMS(Cart)= 0.00099623 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35033 0.00016 0.00009 0.00063 0.00072 4.35105 R2 3.95752 0.00001 -0.00002 0.00005 0.00003 3.95755 R3 4.30038 0.00002 -0.00044 0.00037 -0.00006 4.30031 R4 4.69935 -0.00003 0.00081 -0.00075 0.00006 4.69942 R5 4.34785 0.00008 0.00007 0.00060 0.00067 4.34852 R6 3.95492 0.00001 -0.00003 0.00002 -0.00001 3.95491 R7 3.95507 0.00001 -0.00004 0.00001 -0.00002 3.95505 R8 4.69025 0.00002 0.00083 -0.00071 0.00012 4.69037 A1 1.91014 0.00003 0.00000 0.00009 0.00009 1.91023 A2 1.92066 0.00004 0.00005 0.00021 0.00026 1.92092 A3 1.58751 -0.00010 -0.00040 -0.00044 -0.00085 1.58667 A4 2.12162 -0.00009 -0.00002 -0.00062 -0.00064 2.12097 A5 1.91798 0.00006 0.00013 0.00036 0.00048 1.91846 A6 1.93168 0.00007 0.00015 0.00047 0.00062 1.93230 A7 1.91350 0.00002 -0.00004 0.00003 -0.00001 1.91348 A8 1.91379 0.00002 -0.00002 0.00008 0.00006 1.91385 A9 1.59018 -0.00009 -0.00041 -0.00044 -0.00085 1.58933 A10 2.12543 -0.00005 0.00012 -0.00036 -0.00024 2.12519 A11 1.92306 0.00005 0.00010 0.00033 0.00043 1.92349 A12 1.92320 0.00005 0.00011 0.00035 0.00045 1.92365 A13 1.62779 0.00008 0.00059 0.00018 0.00077 1.62857 A14 1.47770 0.00012 0.00022 0.00070 0.00092 1.47862 D1 -1.94638 -0.00003 0.00002 -0.00024 -0.00022 -1.94660 D2 1.96274 0.00004 0.00001 0.00035 0.00036 1.96310 D3 -0.00004 0.00000 0.00000 -0.00001 -0.00002 -0.00005 D4 0.00004 0.00000 0.00000 0.00001 0.00002 0.00005 D5 1.93919 0.00000 -0.00014 -0.00001 -0.00015 1.93905 D6 -1.95271 -0.00001 0.00009 -0.00011 -0.00002 -1.95273 D7 -1.95333 -0.00002 0.00007 -0.00018 -0.00011 -1.95345 D8 1.95361 0.00002 -0.00004 0.00022 0.00018 1.95379 D9 0.00004 0.00000 0.00000 0.00001 0.00002 0.00005 D10 -0.00004 0.00000 0.00000 -0.00001 -0.00002 -0.00005 D11 1.94462 -0.00001 -0.00020 -0.00010 -0.00030 1.94432 D12 -1.94503 0.00000 0.00016 0.00002 0.00019 -1.94484 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.002264 0.001800 NO RMS Displacement 0.000996 0.001200 YES Predicted change in Energy=-3.698901D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.709871 -0.293276 0.000906 2 13 0 1.656470 2.075032 -0.004937 3 17 0 -0.643695 2.008250 0.000223 4 17 0 2.342140 2.831546 1.821962 5 17 0 2.334692 2.831270 -1.834813 6 17 0 -1.458499 -0.969865 -1.834210 7 35 0 -1.544780 -1.049571 1.978132 8 35 0 1.774472 -0.404199 -0.004760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.347907 0.000000 3 Cl 2.302477 2.301139 0.000000 4 Cl 4.732392 2.092849 3.593294 0.000000 5 Cl 4.733076 2.092923 3.593815 3.656783 0.000000 6 Cl 2.094246 4.724475 3.591409 6.501013 5.370002 7 Br 2.275627 4.893231 3.751579 5.495054 6.682049 8 Br 2.486825 2.482038 3.415767 3.758884 3.759149 6 7 8 6 Cl 0.000000 7 Br 3.814151 0.000000 8 Br 3.757521 3.919924 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 1.274575 0.522162 -0.193330 2 13 0 -1.985372 -0.238678 -0.241855 3 17 0 -0.312601 0.054898 -1.794560 4 17 0 -2.560499 -2.250509 -0.199626 5 17 0 -3.387958 1.304740 -0.417760 6 17 0 1.838873 2.533822 -0.337057 7 35 0 2.821587 -1.145032 -0.117842 8 35 0 -0.409658 0.241733 1.614712 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5548850 0.2692546 0.2382207 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.8856250116 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= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.78D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 0.000000 0.000105 Ang= 0.01 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) = -2352.41109930 A.U. after 6 cycles NFock= 6 Conv=0.94D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. 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 0.000068552 -0.000073890 -0.000002920 2 13 0.000017085 -0.000009525 -0.000005165 3 17 -0.000032318 0.000103914 -0.000004965 4 17 0.000009247 0.000013707 -0.000001035 5 17 0.000019544 0.000009754 0.000005838 6 17 -0.000014939 -0.000017639 0.000004958 7 35 -0.000029723 -0.000018853 0.000000483 8 35 -0.000037447 -0.000007468 0.000002807 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103914 RMS 0.000033225 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104626 RMS 0.000026039 Search for a local minimum. Step number 20 out of a maximum of 50 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 DE= -4.58D-07 DEPred=-3.70D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 2.41D-03 DXMaxT set to 1.28D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.05114 0.06138 0.07961 0.10776 0.11188 Eigenvalues --- 0.12081 0.16498 0.17088 0.17101 0.18549 Eigenvalues --- 0.18605 0.18640 0.19044 0.20125 0.20235 Eigenvalues --- 0.21089 1.25648 2.70643 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 RFO step: Lambda=-6.84956619D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.65071 -0.83015 0.14771 0.03173 Iteration 1 RMS(Cart)= 0.00059692 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35105 0.00010 0.00080 -0.00001 0.00079 4.35184 R2 3.95755 0.00001 0.00001 0.00002 0.00002 3.95758 R3 4.30031 0.00002 0.00013 -0.00003 0.00010 4.30041 R4 4.69942 -0.00003 -0.00039 0.00016 -0.00023 4.69919 R5 4.34852 0.00004 0.00077 -0.00004 0.00073 4.34926 R6 3.95491 0.00001 -0.00001 0.00003 0.00002 3.95493 R7 3.95505 0.00001 -0.00002 0.00003 0.00001 3.95506 R8 4.69037 0.00002 -0.00036 0.00020 -0.00016 4.69021 A1 1.91023 0.00002 -0.00001 0.00014 0.00013 1.91036 A2 1.92092 0.00002 0.00007 0.00018 0.00024 1.92116 A3 1.58667 -0.00001 -0.00021 0.00010 -0.00011 1.58656 A4 2.12097 -0.00005 -0.00033 -0.00043 -0.00076 2.12021 A5 1.91846 0.00001 0.00022 0.00007 0.00029 1.91876 A6 1.93230 0.00002 0.00030 0.00011 0.00041 1.93271 A7 1.91348 0.00001 -0.00006 0.00013 0.00008 1.91356 A8 1.91385 0.00002 -0.00002 0.00015 0.00014 1.91399 A9 1.58933 -0.00001 -0.00021 0.00010 -0.00012 1.58922 A10 2.12519 -0.00003 -0.00014 -0.00036 -0.00050 2.12469 A11 1.92349 0.00001 0.00020 0.00005 0.00025 1.92374 A12 1.92365 0.00001 0.00021 0.00006 0.00027 1.92392 A13 1.62857 -0.00001 -0.00002 -0.00007 -0.00009 1.62848 A14 1.47862 0.00003 0.00045 -0.00014 0.00032 1.47893 D1 -1.94660 -0.00002 -0.00016 -0.00014 -0.00030 -1.94690 D2 1.96310 0.00002 0.00024 0.00018 0.00042 1.96352 D3 -0.00005 0.00000 -0.00001 -0.00001 -0.00001 -0.00007 D4 0.00005 0.00000 0.00000 0.00001 0.00001 0.00006 D5 1.93905 0.00002 -0.00006 0.00020 0.00015 1.93920 D6 -1.95273 -0.00002 -0.00003 -0.00025 -0.00028 -1.95301 D7 -1.95345 -0.00001 -0.00012 -0.00011 -0.00023 -1.95367 D8 1.95379 0.00001 0.00015 0.00013 0.00028 1.95406 D9 0.00005 0.00000 0.00001 0.00001 0.00001 0.00007 D10 -0.00005 0.00000 0.00000 -0.00001 -0.00001 -0.00006 D11 1.94432 0.00001 -0.00012 0.00019 0.00007 1.94439 D12 -1.94484 -0.00002 0.00007 -0.00022 -0.00015 -1.94500 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001369 0.001800 YES RMS Displacement 0.000597 0.001200 YES Predicted change in Energy=-1.135021D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.3025 -DE/DX = 0.0001 ! ! R2 R(1,6) 2.0942 -DE/DX = 0.0 ! ! R3 R(1,7) 2.2756 -DE/DX = 0.0 ! ! R4 R(1,8) 2.4868 -DE/DX = 0.0 ! ! R5 R(2,3) 2.3011 -DE/DX = 0.0 ! ! R6 R(2,4) 2.0928 -DE/DX = 0.0 ! ! R7 R(2,5) 2.0929 -DE/DX = 0.0 ! ! R8 R(2,8) 2.482 -DE/DX = 0.0 ! ! A1 A(3,1,6) 109.448 -DE/DX = 0.0 ! ! A2 A(3,1,7) 110.0604 -DE/DX = 0.0 ! ! A3 A(3,1,8) 90.9095 -DE/DX = 0.0 ! ! A4 A(6,1,7) 121.5228 -DE/DX = -0.0001 ! ! A5 A(6,1,8) 109.9199 -DE/DX = 0.0 ! ! A6 A(7,1,8) 110.7126 -DE/DX = 0.0 ! ! A7 A(3,2,4) 109.6346 -DE/DX = 0.0 ! ! A8 A(3,2,5) 109.6555 -DE/DX = 0.0 ! ! A9 A(3,2,8) 91.062 -DE/DX = 0.0 ! ! A10 A(4,2,5) 121.7646 -DE/DX = 0.0 ! ! A11 A(4,2,8) 110.208 -DE/DX = 0.0 ! ! A12 A(5,2,8) 110.2171 -DE/DX = 0.0 ! ! A13 A(1,3,2) 93.3101 -DE/DX = 0.0 ! ! A14 A(1,8,2) 84.7185 -DE/DX = 0.0 ! ! D1 D(6,1,3,2) -111.5321 -DE/DX = 0.0 ! ! D2 D(7,1,3,2) 112.4774 -DE/DX = 0.0 ! ! D3 D(8,1,3,2) -0.0031 -DE/DX = 0.0 ! ! D4 D(3,1,8,2) 0.0029 -DE/DX = 0.0 ! ! D5 D(6,1,8,2) 111.0992 -DE/DX = 0.0 ! ! D6 D(7,1,8,2) -111.8832 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) -111.9242 -DE/DX = 0.0 ! ! D8 D(5,2,3,1) 111.9437 -DE/DX = 0.0 ! ! D9 D(8,2,3,1) 0.0031 -DE/DX = 0.0 ! ! D10 D(3,2,8,1) -0.0029 -DE/DX = 0.0 ! ! D11 D(4,2,8,1) 111.4013 -DE/DX = 0.0 ! ! D12 D(5,2,8,1) -111.4312 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.709871 -0.293276 0.000906 2 13 0 1.656470 2.075032 -0.004937 3 17 0 -0.643695 2.008250 0.000223 4 17 0 2.342140 2.831546 1.821962 5 17 0 2.334692 2.831270 -1.834813 6 17 0 -1.458499 -0.969865 -1.834210 7 35 0 -1.544780 -1.049571 1.978132 8 35 0 1.774472 -0.404199 -0.004760 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.347907 0.000000 3 Cl 2.302477 2.301139 0.000000 4 Cl 4.732392 2.092849 3.593294 0.000000 5 Cl 4.733076 2.092923 3.593815 3.656783 0.000000 6 Cl 2.094246 4.724475 3.591409 6.501013 5.370002 7 Br 2.275627 4.893231 3.751579 5.495054 6.682049 8 Br 2.486825 2.482038 3.415767 3.758884 3.759149 6 7 8 6 Cl 0.000000 7 Br 3.814151 0.000000 8 Br 3.757521 3.919924 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 1.274575 0.522162 -0.193330 2 13 0 -1.985372 -0.238678 -0.241855 3 17 0 -0.312601 0.054898 -1.794560 4 17 0 -2.560499 -2.250509 -0.199626 5 17 0 -3.387958 1.304740 -0.417760 6 17 0 1.838873 2.533822 -0.337057 7 35 0 2.821587 -1.145032 -0.117842 8 35 0 -0.409658 0.241733 1.614712 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5548850 0.2692546 0.2382207 ********************************************************************** 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 -- -101.59196-101.53750-101.53707-101.53700 -56.16136 Alpha occ. eigenvalues -- -56.16104 -9.52765 -9.47127 -9.47084 -9.47079 Alpha occ. eigenvalues -- -7.28577 -7.28468 -7.28131 -7.23091 -7.23047 Alpha occ. eigenvalues -- -7.23042 -7.22621 -7.22601 -7.22579 -7.22573 Alpha occ. eigenvalues -- -7.22559 -7.22554 -4.25039 -4.24902 -2.80432 Alpha occ. eigenvalues -- -2.80357 -2.80320 -2.80230 -2.80173 -2.80026 Alpha occ. eigenvalues -- -0.90109 -0.84316 -0.83839 -0.83123 -0.82854 Alpha occ. eigenvalues -- -0.77972 -0.50594 -0.49658 -0.44596 -0.43212 Alpha occ. eigenvalues -- -0.42675 -0.40574 -0.39827 -0.39197 -0.38526 Alpha occ. eigenvalues -- -0.36602 -0.35885 -0.35621 -0.35052 -0.34868 Alpha occ. eigenvalues -- -0.34404 -0.33881 -0.32219 -0.31884 Alpha virt. eigenvalues -- -0.06705 -0.05426 -0.03097 0.01308 0.01842 Alpha virt. eigenvalues -- 0.02909 0.02980 0.04928 0.08648 0.11695 Alpha virt. eigenvalues -- 0.13433 0.14709 0.15642 0.17580 0.18227 Alpha virt. eigenvalues -- 0.20599 0.29661 0.32480 0.33238 0.33571 Alpha virt. eigenvalues -- 0.33703 0.34490 0.36734 0.39391 0.39701 Alpha virt. eigenvalues -- 0.43024 0.43555 0.44025 0.46703 0.47130 Alpha virt. eigenvalues -- 0.49451 0.50942 0.51700 0.53548 0.53898 Alpha virt. eigenvalues -- 0.56057 0.57063 0.58867 0.59652 0.60954 Alpha virt. eigenvalues -- 0.61456 0.62799 0.64021 0.64568 0.65284 Alpha virt. eigenvalues -- 0.66670 0.68800 0.74481 0.81034 0.82834 Alpha virt. eigenvalues -- 0.83897 0.85055 0.85180 0.85417 0.85527 Alpha virt. eigenvalues -- 0.85965 0.87232 0.91803 0.92486 0.93953 Alpha virt. eigenvalues -- 0.96252 0.97552 1.00928 1.05265 1.09494 Alpha virt. eigenvalues -- 1.23108 1.24796 1.27597 19.27207 19.58457 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.308518 -0.041182 0.191645 -0.004019 -0.004088 0.413516 2 Al -0.041182 11.287596 0.196513 0.417760 0.418384 -0.004826 3 Cl 0.191645 0.196513 16.896487 -0.018475 -0.018362 -0.018505 4 Cl -0.004019 0.417760 -0.018475 16.822844 -0.017277 -0.000002 5 Cl -0.004088 0.418384 -0.018362 -0.017277 16.823045 0.000043 6 Cl 0.413516 -0.004826 -0.018505 -0.000002 0.000043 16.829363 7 Br 0.443714 -0.002373 -0.018386 0.000021 -0.000002 -0.017177 8 Br 0.216687 0.220420 -0.048835 -0.017892 -0.017801 -0.017844 7 8 1 Al 0.443714 0.216687 2 Al -0.002373 0.220420 3 Cl -0.018386 -0.048835 4 Cl 0.000021 -0.017892 5 Cl -0.000002 -0.017801 6 Cl -0.017177 -0.017844 7 Br 6.761986 -0.017980 8 Br -0.017980 6.802810 Mulliken charges: 1 1 Al 0.475210 2 Al 0.507708 3 Cl -0.162082 4 Cl -0.182959 5 Cl -0.183942 6 Cl -0.184568 7 Br -0.149802 8 Br -0.119565 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.475210 2 Al 0.507708 3 Cl -0.162082 4 Cl -0.182959 5 Cl -0.183942 6 Cl -0.184568 7 Br -0.149802 8 Br -0.119565 Electronic spatial extent (au): = 3151.7524 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1134 Y= 0.0668 Z= -0.0455 Tot= 0.1392 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.2125 YY= -114.3311 ZZ= -103.5565 XY= -0.2039 XZ= -0.3066 YZ= 0.5636 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8458 YY= -2.9644 ZZ= 7.8102 XY= -0.2039 XZ= -0.3066 YZ= 0.5636 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 90.3532 YYY= -34.6320 ZZZ= 48.6250 XYY= 30.2113 XXY= -11.2664 XXZ= 21.1882 XZZ= 26.3866 YZZ= -10.2267 YYZ= 19.2197 XYZ= 0.1749 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3049.6310 YYYY= -1301.0910 ZZZZ= -635.6413 XXXY= -117.4845 XXXZ= -41.7457 YYYX= -138.7985 YYYZ= 17.5458 ZZZX= -32.4210 ZZZY= 18.7443 XXYY= -733.7413 XXZZ= -583.1834 YYZZ= -327.4571 XXYZ= 8.2235 YYXZ= -10.7602 ZZXY= -33.8483 N-N= 7.908856250116D+02 E-N=-7.165827329873D+03 KE= 2.329888257191D+03 1\1\GINC-CX1-15-34-1\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\02-Mar-2014 \0\\# opt(maxcycle=50) b3lyp/gen geom=connectivity pseudo=read gfinput \\Isomer2optimisation\\0,1\Al,-0.7098711469,-0.2932755565,0.000905604\ Al,1.6564696709,2.0750319781,-0.0049366195\Cl,-0.6436946852,2.00824975 84,0.000223311\Cl,2.3421404365,2.8315460365,1.8219624064\Cl,2.33469164 45,2.8312701864,-1.8348128162\Cl,-1.45849881,-0.9698645164,-1.83420974 52\Br,-1.5447804629,-1.0495711388,1.9781316738\Br,1.7744719431,-0.4041 991077,-0.0047600944\\Version=ES64L-G09RevD.01\State=1-A\HF=-2352.4110 993\RMSD=9.359e-09\RMSF=3.323e-05\Dipole=0.0158159,0.0374244,-0.036750 7\Quadrupole=1.10172,1.1340057,-2.2357256,-4.7165107,0.1371534,0.12002 51\PG=C01 [X(Al2Br2Cl4)]\\@ THOSE WITH THE GOLD MAKE THE RULES. -- PETER'S GOLDEN RULE Job cpu time: 0 days 0 hours 14 minutes 46.8 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Mar 2 10:44:08 2014.