Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/89483/Gau-8800.inp" -scrdir="/home/scan-user-1/run/89483/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 8801. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 6-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6647887.cx1b/rwf ----------------------------------------------------- # opt b3lyp/gen geom=connectivity gfinput pseudo=read ----------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- Isomer 5 Optimisation --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.25993 0.43171 0.21948 Al 2.80311 1.9749 0.21948 Cl 0.34644 -0.48239 2.04911 Cl 3.71711 2.88855 -1.61013 Br 0.28457 -0.54391 -1.73218 Cl 2.80317 0.43171 0.21948 Br 3.77792 2.95058 2.17137 Cl 1.25988 1.9749 0.21921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.24 estimate D2E/DX2 ! ! R2 R(1,5) 2.39 estimate D2E/DX2 ! ! R3 R(1,6) 1.5432 estimate D2E/DX2 ! ! R4 R(1,8) 1.5432 estimate D2E/DX2 ! ! R5 R(2,4) 2.24 estimate D2E/DX2 ! ! R6 R(2,6) 1.5432 estimate D2E/DX2 ! ! R7 R(2,7) 2.39 estimate D2E/DX2 ! ! R8 R(2,8) 1.5432 estimate D2E/DX2 ! ! A1 A(3,1,5) 109.5109 estimate D2E/DX2 ! ! A2 A(3,1,6) 114.0671 estimate D2E/DX2 ! ! A3 A(3,1,8) 114.0925 estimate D2E/DX2 ! ! A4 A(5,1,6) 114.0856 estimate D2E/DX2 ! ! A5 A(5,1,8) 114.0826 estimate D2E/DX2 ! ! A6 A(6,1,8) 90.0016 estimate D2E/DX2 ! ! A7 A(4,2,6) 114.0706 estimate D2E/DX2 ! ! A8 A(4,2,7) 109.5196 estimate D2E/DX2 ! ! A9 A(4,2,8) 114.0724 estimate D2E/DX2 ! ! A10 A(6,2,7) 114.093 estimate D2E/DX2 ! ! A11 A(6,2,8) 90.0022 estimate D2E/DX2 ! ! A12 A(7,2,8) 114.0802 estimate D2E/DX2 ! ! A13 A(1,6,2) 89.9977 estimate D2E/DX2 ! ! A14 A(1,8,2) 89.9985 estimate D2E/DX2 ! ! D1 D(3,1,6,2) -116.547 estimate D2E/DX2 ! ! D2 D(5,1,6,2) 116.5601 estimate D2E/DX2 ! ! D3 D(8,1,6,2) 0.01 estimate D2E/DX2 ! ! D4 D(3,1,8,2) 116.5243 estimate D2E/DX2 ! ! D5 D(5,1,8,2) -116.5628 estimate D2E/DX2 ! ! D6 D(6,1,8,2) -0.01 estimate D2E/DX2 ! ! D7 D(4,2,6,1) -116.5456 estimate D2E/DX2 ! ! D8 D(7,2,6,1) 116.5393 estimate D2E/DX2 ! ! D9 D(8,2,6,1) -0.01 estimate D2E/DX2 ! ! D10 D(4,2,8,1) 116.544 estimate D2E/DX2 ! ! D11 D(6,2,8,1) 0.01 estimate D2E/DX2 ! ! D12 D(7,2,8,1) -116.5508 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.259926 0.431710 0.219476 2 13 0 2.803112 1.974900 0.219476 3 17 0 0.346441 -0.482389 2.049112 4 17 0 3.717106 2.888546 -1.610133 5 35 0 0.284566 -0.543907 -1.732176 6 17 0 2.803173 0.431710 0.219476 7 35 0 3.777924 2.950584 2.171368 8 17 0 1.259883 1.974897 0.219206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.182397 0.000000 3 Cl 2.240000 3.926967 0.000000 4 Cl 3.926989 2.240000 6.009547 0.000000 5 Br 2.390000 4.061577 3.782294 4.855817 0.000000 6 Cl 1.543247 1.543190 3.196667 3.196683 3.332290 7 Br 4.061394 2.390000 4.855442 3.782499 6.297037 8 Cl 1.543187 1.543229 3.197059 3.196744 3.332193 6 7 8 6 Cl 0.000000 7 Br 3.332379 0.000000 8 Cl 2.182469 3.332181 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 0.970438 -0.498815 -0.000088 2 13 0 -0.970534 0.498924 0.000130 3 17 0 1.283311 -2.716857 0.000346 4 17 0 -1.283455 2.716959 0.000375 5 35 0 3.089625 0.606241 -0.000188 6 17 0 0.000049 0.000093 1.091263 7 35 0 -3.089528 -0.606502 -0.000205 8 17 0 -0.000032 0.000261 -1.091206 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7538602 0.2877137 0.2235834 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 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 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 17 No pseudopotential on this center. ====================================================================================================== 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 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 **** 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 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 **** There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 997.9193143836 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 708 LenP2D= 4510. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.05D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2351.17218654 A.U. after 14 cycles NFock= 14 Conv=0.57D-08 -V/T= 2.0057 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.62141-101.62139-101.52366-101.52365 -56.13810 Alpha occ. eigenvalues -- -56.13804 -9.61158 -9.61151 -9.45564 -9.45561 Alpha occ. eigenvalues -- -7.36500 -7.36499 -7.36455 -7.36444 -7.35858 Alpha occ. eigenvalues -- -7.35853 -7.21529 -7.21529 -7.21078 -7.21077 Alpha occ. eigenvalues -- -7.21064 -7.21064 -4.30067 -4.29962 -2.86094 Alpha occ. eigenvalues -- -2.85738 -2.85644 -2.85305 -2.83636 -2.83566 Alpha occ. eigenvalues -- -1.19054 -1.03446 -0.81883 -0.81355 -0.76990 Alpha occ. eigenvalues -- -0.76283 -0.68111 -0.67145 -0.64739 -0.61946 Alpha occ. eigenvalues -- -0.53107 -0.47295 -0.41923 -0.39227 -0.37701 Alpha occ. eigenvalues -- -0.35392 -0.34148 -0.34052 -0.33317 -0.33222 Alpha occ. eigenvalues -- -0.31499 -0.30875 -0.30555 -0.30553 Alpha virt. eigenvalues -- -0.06340 -0.00725 -0.00456 -0.00313 0.01689 Alpha virt. eigenvalues -- 0.02547 0.04035 0.04969 0.06230 0.07433 Alpha virt. eigenvalues -- 0.10002 0.13820 0.15562 0.15814 0.17106 Alpha virt. eigenvalues -- 0.20537 0.22672 0.24420 0.24486 0.26848 Alpha virt. eigenvalues -- 0.27352 0.27393 0.36815 0.37213 0.39255 Alpha virt. eigenvalues -- 0.40210 0.42524 0.43586 0.45199 0.46624 Alpha virt. eigenvalues -- 0.49442 0.52830 0.53811 0.53914 0.57426 Alpha virt. eigenvalues -- 0.58493 0.58969 0.59617 0.60886 0.64513 Alpha virt. eigenvalues -- 0.66395 0.66955 0.69568 0.70140 0.71292 Alpha virt. eigenvalues -- 0.76998 0.82899 0.84199 0.84839 0.85845 Alpha virt. eigenvalues -- 0.86956 0.87192 0.87889 0.88829 0.93646 Alpha virt. eigenvalues -- 0.95511 0.96346 1.02448 1.04590 1.09728 Alpha virt. eigenvalues -- 1.11954 1.18208 1.21536 1.28991 1.46240 Alpha virt. eigenvalues -- 1.55807 1.68798 1.69949 19.28593 19.50226 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 12.329239 -0.471637 0.396037 -0.018641 0.444685 0.318939 2 Al -0.471637 12.329175 -0.018648 0.396022 -0.015415 0.318956 3 Cl 0.396037 -0.018648 16.963923 -0.000055 -0.022628 -0.026894 4 Cl -0.018641 0.396022 -0.000055 16.963955 -0.000184 -0.026893 5 Br 0.444685 -0.015415 -0.022628 -0.000184 6.856103 -0.026415 6 Cl 0.318939 0.318956 -0.026894 -0.026893 -0.026415 15.881443 7 Br -0.015408 0.444669 -0.000184 -0.022617 -0.000053 -0.026406 8 Cl 0.318917 0.318951 -0.026864 -0.026886 -0.026423 -0.189191 7 8 1 Al -0.015408 0.318917 2 Al 0.444669 0.318951 3 Cl -0.000184 -0.026864 4 Cl -0.022617 -0.026886 5 Br -0.000053 -0.026423 6 Cl -0.026406 -0.189191 7 Br 6.856077 -0.026420 8 Cl -0.026420 15.881463 Mulliken charges: 1 1 Al -0.302130 2 Al -0.302072 3 Cl -0.264686 4 Cl -0.264702 5 Br -0.209669 6 Cl 0.776462 7 Br -0.209658 8 Cl 0.776453 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al -0.302130 2 Al -0.302072 3 Cl -0.264686 4 Cl -0.264702 5 Br -0.209669 6 Cl 0.776462 7 Br -0.209658 8 Cl 0.776453 Electronic spatial extent (au): = 2099.9671 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= 0.0007 Z= -0.0005 Tot= 0.0009 Quadrupole moment (field-independent basis, Debye-Ang): XX= -125.6105 YY= -119.3896 ZZ= -95.2889 XY= 3.6240 XZ= -0.0002 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.1808 YY= -5.9599 ZZ= 18.1408 XY= 3.6240 XZ= -0.0002 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0014 YYY= -0.0106 ZZZ= -0.0125 XYY= 0.0038 XXY= -0.0029 XXZ= -0.0026 XZZ= 0.0011 YZZ= -0.0009 YYZ= -0.0090 XYZ= 0.0031 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2480.6150 YYYY= -1468.5566 ZZZZ= -275.0351 XXXY= 141.0019 XXXZ= 0.0088 YYYX= 174.1967 YYYZ= -0.0062 ZZZX= 0.0024 ZZZY= -0.0011 XXYY= -647.7860 XXZZ= -438.0337 YYZZ= -282.2022 XXYZ= 0.0007 YYXZ= 0.0035 ZZXY= 42.2396 N-N= 9.979193143836D+02 E-N=-7.580214308959D+03 KE= 2.337832909954D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 708 LenP2D= 4510. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.723325569 -0.723542804 0.007125053 2 13 0.723375325 0.723520210 -0.006900306 3 17 0.011896317 0.011917281 -0.021165974 4 17 -0.011903340 -0.011897999 0.021165950 5 35 0.006677917 0.006680280 0.012226527 6 17 0.799088018 -0.799209191 0.000027702 7 35 -0.006671809 -0.006683112 -0.012233534 8 17 -0.799136859 0.799215336 -0.000245418 ------------------------------------------------------------------- Cartesian Forces: Max 0.799215336 RMS 0.440177429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.752081618 RMS 0.258963259 Search for a local minimum. Step number 1 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.08882 0.08882 0.10119 0.15436 0.17088 Eigenvalues --- 0.17088 0.18384 0.18385 0.18385 0.18386 Eigenvalues --- 0.19050 0.19422 0.19938 0.25000 2.21012 Eigenvalues --- 2.34775 2.84057 2.84151 RFO step: Lambda=-6.65255466D-01 EMin= 8.88201650D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.662 Iteration 1 RMS(Cart)= 0.04066157 RMS(Int)= 0.00078016 Iteration 2 RMS(Cart)= 0.00111229 RMS(Int)= 0.00005122 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00005122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23299 -0.02699 0.00000 -0.02137 -0.02137 4.21162 R2 4.51645 -0.01545 0.00000 -0.01356 -0.01356 4.50289 R3 2.91631 0.75192 0.00000 0.14199 0.14199 3.05830 R4 2.91620 0.75208 0.00000 0.14197 0.14197 3.05817 R5 4.23299 -0.02699 0.00000 -0.02137 -0.02137 4.21162 R6 2.91621 0.75208 0.00000 0.14197 0.14197 3.05818 R7 4.51645 -0.01545 0.00000 -0.01356 -0.01356 4.50288 R8 2.91628 0.75196 0.00000 0.14198 0.14198 3.05826 A1 1.91132 0.00379 0.00000 0.00174 0.00159 1.91292 A2 1.99085 -0.01478 0.00000 -0.01051 -0.01052 1.98033 A3 1.99129 -0.01479 0.00000 -0.01052 -0.01053 1.98076 A4 1.99117 -0.01369 0.00000 -0.00963 -0.00967 1.98150 A5 1.99112 -0.01370 0.00000 -0.00963 -0.00967 1.98145 A6 1.57082 0.05836 0.00000 0.04261 0.04262 1.61345 A7 1.99091 -0.01476 0.00000 -0.01050 -0.01051 1.98040 A8 1.91148 0.00378 0.00000 0.00173 0.00158 1.91306 A9 1.99094 -0.01476 0.00000 -0.01050 -0.01051 1.98043 A10 1.99130 -0.01370 0.00000 -0.00964 -0.00968 1.98162 A11 1.57083 0.05834 0.00000 0.04261 0.04262 1.61346 A12 1.99107 -0.01370 0.00000 -0.00964 -0.00967 1.98140 A13 1.57076 -0.05834 0.00000 -0.04261 -0.04262 1.52813 A14 1.57077 -0.05836 0.00000 -0.04261 -0.04262 1.52815 D1 -2.03413 -0.00931 0.00000 -0.00718 -0.00710 -2.04123 D2 2.03436 0.01078 0.00000 0.00837 0.00830 2.04266 D3 0.00017 -0.00001 0.00000 -0.00001 -0.00001 0.00017 D4 2.03373 0.00935 0.00000 0.00721 0.00713 2.04086 D5 -2.03440 -0.01078 0.00000 -0.00837 -0.00830 -2.04271 D6 -0.00017 0.00001 0.00000 0.00001 0.00001 -0.00017 D7 -2.03410 -0.00933 0.00000 -0.00719 -0.00712 -2.04122 D8 2.03399 0.01080 0.00000 0.00838 0.00832 2.04231 D9 -0.00017 0.00001 0.00000 0.00001 0.00001 -0.00017 D10 2.03408 0.00933 0.00000 0.00719 0.00712 2.04119 D11 0.00017 -0.00001 0.00000 -0.00001 -0.00001 0.00017 D12 -2.03420 -0.01078 0.00000 -0.00837 -0.00830 -2.04250 Item Value Threshold Converged? Maximum Force 0.752082 0.000450 NO RMS Force 0.258963 0.000300 NO Maximum Displacement 0.103246 0.001800 NO RMS Displacement 0.040518 0.001200 NO Predicted change in Energy=-3.247205D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.239792 0.411566 0.219000 2 13 0 2.823248 1.995037 0.219947 3 17 0 0.332281 -0.496526 2.040773 4 17 0 3.731258 2.902720 -1.601783 5 35 0 0.268080 -0.560406 -1.727509 6 17 0 2.857809 0.377087 0.219481 7 35 0 3.794414 2.967060 2.166701 8 17 0 1.205251 2.029513 0.219195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.239355 0.000000 3 Cl 2.228691 3.965881 0.000000 4 Cl 3.965918 2.228693 6.031263 0.000000 5 Br 2.382825 4.105089 3.769370 4.899250 0.000000 6 Cl 1.618384 1.618320 3.233975 3.233998 3.372885 7 Br 4.104897 2.382823 4.898841 3.769563 6.327947 8 Cl 1.618316 1.618364 3.234362 3.234063 3.372777 6 7 8 6 Cl 0.000000 7 Br 3.372959 0.000000 8 Cl 2.336977 3.372764 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 1.001458 -0.500610 -0.000086 2 13 0 -1.001552 0.500721 0.000129 3 17 0 1.334247 -2.704314 0.000326 4 17 0 -1.334417 2.704416 0.000360 5 35 0 3.101654 0.625013 -0.000179 6 17 0 0.000046 0.000094 1.168518 7 35 0 -3.101545 -0.625278 -0.000199 8 17 0 -0.000029 0.000265 -1.168458 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7415040 0.2818387 0.2212956 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 974.6419559173 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 708 LenP2D= 4494. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.15D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000000 0.000000 -0.004416 Ang= -0.51 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2351.54938037 A.U. after 13 cycles NFock= 13 Conv=0.75D-08 -V/T= 2.0067 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 708 LenP2D= 4494. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.534956523 -0.535147978 0.006380781 2 13 0.534999148 0.535125616 -0.006223649 3 17 0.011220660 0.011240001 -0.019542595 4 17 -0.011227437 -0.011222625 0.019543040 5 35 0.006430721 0.006432807 0.011278832 6 17 0.582835383 -0.582931178 0.000022253 7 35 -0.006424690 -0.006435159 -0.011285100 8 17 -0.582877263 0.582938515 -0.000173563 ------------------------------------------------------------------- Cartesian Forces: Max 0.582938515 RMS 0.323134516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.550780558 RMS 0.189303069 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.77D-01 DEPred=-3.25D-01 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0241D-01 Trust test= 1.16D+00 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05895481 RMS(Int)= 0.02801591 Iteration 2 RMS(Cart)= 0.02590866 RMS(Int)= 0.00030638 Iteration 3 RMS(Cart)= 0.00007747 RMS(Int)= 0.00030251 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00030251 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.21162 -0.02511 -0.04274 0.00000 -0.04274 4.16887 R2 4.50289 -0.01447 -0.02712 0.00000 -0.02712 4.47577 R3 3.05830 0.55065 0.28398 0.00000 0.28398 3.34228 R4 3.05817 0.55078 0.28395 0.00000 0.28395 3.34212 R5 4.21162 -0.02511 -0.04274 0.00000 -0.04274 4.16888 R6 3.05818 0.55078 0.28395 0.00000 0.28395 3.34213 R7 4.50288 -0.01447 -0.02713 0.00000 -0.02713 4.47576 R8 3.05826 0.55068 0.28397 0.00000 0.28397 3.34223 A1 1.91292 0.00338 0.00318 0.00000 0.00230 1.91522 A2 1.98033 -0.00770 -0.02104 0.00000 -0.02112 1.95921 A3 1.98076 -0.00772 -0.02107 0.00000 -0.02115 1.95961 A4 1.98150 -0.00679 -0.01933 0.00000 -0.01954 1.96196 A5 1.98145 -0.00679 -0.01934 0.00000 -0.01955 1.96190 A6 1.61345 0.02735 0.08525 0.00000 0.08533 1.69877 A7 1.98040 -0.00769 -0.02102 0.00000 -0.02111 1.95929 A8 1.91306 0.00337 0.00316 0.00000 0.00228 1.91534 A9 1.98043 -0.00769 -0.02103 0.00000 -0.02111 1.95932 A10 1.98162 -0.00680 -0.01935 0.00000 -0.01957 1.96206 A11 1.61346 0.02734 0.08525 0.00000 0.08533 1.69879 A12 1.98140 -0.00679 -0.01934 0.00000 -0.01955 1.96185 A13 1.52813 -0.02734 -0.08525 0.00000 -0.08533 1.44281 A14 1.52815 -0.02735 -0.08525 0.00000 -0.08533 1.44282 D1 -2.04123 -0.00319 -0.01420 0.00000 -0.01376 -2.05499 D2 2.04266 0.00450 0.01661 0.00000 0.01625 2.05891 D3 0.00017 -0.00001 -0.00001 0.00000 -0.00001 0.00015 D4 2.04086 0.00322 0.01426 0.00000 0.01382 2.05468 D5 -2.04271 -0.00450 -0.01661 0.00000 -0.01625 -2.05896 D6 -0.00017 0.00001 0.00001 0.00000 0.00001 -0.00015 D7 -2.04122 -0.00320 -0.01423 0.00000 -0.01378 -2.05500 D8 2.04231 0.00451 0.01664 0.00000 0.01628 2.05859 D9 -0.00017 0.00001 0.00001 0.00000 0.00001 -0.00015 D10 2.04119 0.00320 0.01424 0.00000 0.01379 2.05498 D11 0.00017 -0.00001 -0.00001 0.00000 -0.00001 0.00015 D12 -2.04250 -0.00449 -0.01661 0.00000 -0.01625 -2.05875 Item Value Threshold Converged? Maximum Force 0.550781 0.000450 NO RMS Force 0.189303 0.000300 NO Maximum Displacement 0.213193 0.001800 NO RMS Displacement 0.080369 0.001200 NO Predicted change in Energy=-3.981460D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.205585 0.377340 0.218044 2 13 0 2.857456 2.029250 0.220895 3 17 0 0.309484 -0.519275 2.023547 4 17 0 3.754036 2.925540 -1.584539 5 35 0 0.240484 -0.588027 -1.717496 6 17 0 2.970625 0.264296 0.219494 7 35 0 3.822021 2.994639 2.156684 8 17 0 1.092440 2.142290 0.219176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.336128 0.000000 3 Cl 2.206072 4.029478 0.000000 4 Cl 4.029545 2.206078 6.062175 0.000000 5 Br 2.368474 4.178043 3.742310 4.970703 0.000000 6 Cl 1.768658 1.768579 3.309118 3.309152 3.454281 7 Br 4.177836 2.368468 4.970234 3.742478 6.377474 8 Cl 1.768573 1.768634 3.309487 3.309224 3.454151 6 7 8 6 Cl 0.000000 7 Br 3.454323 0.000000 8 Cl 2.656020 3.454136 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 1.054308 -0.502650 -0.000079 2 13 0 -1.054397 0.502765 0.000126 3 17 0 1.418842 -2.678396 0.000285 4 17 0 -1.419060 2.678495 0.000330 5 35 0 3.120892 0.654458 -0.000162 6 17 0 0.000036 0.000094 1.328043 7 35 0 -3.120760 -0.654725 -0.000186 8 17 0 -0.000022 0.000269 -1.327977 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7161693 0.2714050 0.2177355 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 934.2048242443 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 708 LenP2D= 4430. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.34D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.000000 0.000001 -0.007204 Ang= -0.83 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.01559685 A.U. after 14 cycles NFock= 14 Conv=0.53D-08 -V/T= 2.0080 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 708 LenP2D= 4430. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.294590368 -0.294728068 0.005116240 2 13 0.294620364 0.294708512 -0.005043595 3 17 0.010182321 0.010198834 -0.016163372 4 17 -0.010188806 -0.010184994 0.016164756 5 35 0.006263293 0.006264687 0.009410419 6 17 0.296414735 -0.296472342 0.000013176 7 35 -0.006257331 -0.006266374 -0.009415370 8 17 -0.296444209 0.296479744 -0.000082254 ------------------------------------------------------------------- Cartesian Forces: Max 0.296479744 RMS 0.170802378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.287367427 RMS 0.098871935 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.200 exceeds DXMaxT= 0.505 scaled by 0.841 Quartic linear search produced a step of 1.68151. Iteration 1 RMS(Cart)= 0.08255008 RMS(Int)= 0.09284182 Iteration 2 RMS(Cart)= 0.06192203 RMS(Int)= 0.02418381 Iteration 3 RMS(Cart)= 0.02233412 RMS(Int)= 0.00088225 Iteration 4 RMS(Cart)= 0.00000625 RMS(Int)= 0.00088224 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088224 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.16887 -0.02150 -0.07187 0.00000 -0.07187 4.09700 R2 4.47577 -0.01280 -0.04560 0.00000 -0.04560 4.43017 R3 3.34228 0.28728 0.47751 0.00000 0.47751 3.81979 R4 3.34212 0.28737 0.47746 0.00000 0.47746 3.81958 R5 4.16888 -0.02150 -0.07186 0.00000 -0.07186 4.09702 R6 3.34213 0.28736 0.47746 0.00000 0.47746 3.81959 R7 4.47576 -0.01281 -0.04561 0.00000 -0.04561 4.43014 R8 3.34223 0.28730 0.47750 0.00000 0.47750 3.81973 A1 1.91522 0.00411 0.00387 0.00000 0.00127 1.91649 A2 1.95921 0.00152 -0.03551 0.00000 -0.03578 1.92343 A3 1.95961 0.00150 -0.03557 0.00000 -0.03584 1.92376 A4 1.96196 0.00221 -0.03286 0.00000 -0.03354 1.92842 A5 1.96190 0.00221 -0.03287 0.00000 -0.03355 1.92835 A6 1.69877 -0.01310 0.14348 0.00000 0.14362 1.84239 A7 1.95929 0.00152 -0.03549 0.00000 -0.03577 1.92352 A8 1.91534 0.00410 0.00384 0.00000 0.00124 1.91659 A9 1.95932 0.00152 -0.03550 0.00000 -0.03577 1.92354 A10 1.96206 0.00220 -0.03290 0.00000 -0.03358 1.92848 A11 1.69879 -0.01311 0.14348 0.00000 0.14362 1.84240 A12 1.96185 0.00221 -0.03288 0.00000 -0.03355 1.92830 A13 1.44281 0.01311 -0.14348 0.00000 -0.14362 1.29919 A14 1.44282 0.01310 -0.14348 0.00000 -0.14362 1.29920 D1 -2.05499 0.00469 -0.02313 0.00000 -0.02187 -2.07686 D2 2.05891 -0.00369 0.02732 0.00000 0.02629 2.08520 D3 0.00015 -0.00001 -0.00002 0.00000 -0.00003 0.00013 D4 2.05468 -0.00467 0.02323 0.00000 0.02195 2.07663 D5 -2.05896 0.00369 -0.02732 0.00000 -0.02628 -2.08524 D6 -0.00015 0.00001 0.00002 0.00000 0.00003 -0.00013 D7 -2.05500 0.00468 -0.02318 0.00000 -0.02191 -2.07691 D8 2.05859 -0.00368 0.02737 0.00000 0.02633 2.08492 D9 -0.00015 0.00001 0.00002 0.00000 0.00003 -0.00013 D10 2.05498 -0.00467 0.02319 0.00000 0.02191 2.07690 D11 0.00015 -0.00001 -0.00002 0.00000 -0.00003 0.00013 D12 -2.05875 0.00369 -0.02732 0.00000 -0.02629 -2.08503 Item Value Threshold Converged? Maximum Force 0.287367 0.000450 NO RMS Force 0.098872 0.000300 NO Maximum Displacement 0.376337 0.001800 NO RMS Displacement 0.134532 0.001200 NO Predicted change in Energy=-9.773144D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.167029 0.338755 0.216481 2 13 0 2.896015 2.067812 0.222443 3 17 0 0.288563 -0.540114 1.993073 4 17 0 3.774922 2.946488 -1.554043 5 35 0 0.211076 -0.617471 -1.698651 6 17 0 3.169774 0.065198 0.219525 7 35 0 3.851453 3.024019 2.137825 8 17 0 0.893299 2.341365 0.219151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.445213 0.000000 3 Cl 2.168039 4.090869 0.000000 4 Cl 4.090982 2.168052 6.073970 0.000000 5 Br 2.344343 4.255613 3.693347 5.042193 0.000000 6 Cl 2.021344 2.021241 3.437041 3.437088 3.591563 7 Br 4.255389 2.344330 5.041644 3.693475 6.421163 8 Cl 2.021233 2.021314 3.437357 3.437170 3.591393 6 7 8 6 Cl 0.000000 7 Br 3.591543 0.000000 8 Cl 3.219204 3.591378 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 1.114527 -0.502443 -0.000067 2 13 0 -1.114605 0.502564 0.000118 3 17 0 1.511948 -2.633745 0.000218 4 17 0 -1.512230 2.633841 0.000283 5 35 0 3.137190 0.682789 -0.000132 6 17 0 0.000013 0.000086 1.609640 7 35 0 -3.137028 -0.683053 -0.000167 8 17 0 -0.000005 0.000268 -1.609564 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6712720 0.2575579 0.2148107 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 880.6912387570 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 706 LenP2D= 4391. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.60D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999969 -0.000001 0.000001 -0.007909 Ang= -0.91 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.31760712 A.U. after 13 cycles NFock= 13 Conv=0.87D-08 -V/T= 2.0092 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 706 LenP2D= 4391. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.116968758 -0.117035734 0.002705806 2 13 0.116983676 0.117023454 -0.002692210 3 17 0.008856804 0.008868965 -0.009832807 4 17 -0.008862836 -0.008860690 0.009835828 5 35 0.006475237 0.006475388 0.006108103 6 17 0.067807308 -0.067830855 0.000002185 7 35 -0.006469307 -0.006476158 -0.006110998 8 17 -0.067822124 0.067835629 -0.000015907 ------------------------------------------------------------------- Cartesian Forces: Max 0.117035734 RMS 0.055499083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081691634 RMS 0.033234434 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.019 exceeds DXMaxT= 0.505 scaled by 0.500 Quartic linear search produced a step of 0.99981. Iteration 1 RMS(Cart)= 0.09427298 RMS(Int)= 0.09283833 Iteration 2 RMS(Cart)= 0.05906709 RMS(Int)= 0.02419038 Iteration 3 RMS(Cart)= 0.02144351 RMS(Int)= 0.00106850 Iteration 4 RMS(Cart)= 0.00000550 RMS(Int)= 0.00106850 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00106850 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09700 -0.01524 -0.07186 0.00000 -0.07186 4.02514 R2 4.43017 -0.01027 -0.04559 0.00000 -0.04559 4.38457 R3 3.81979 0.08165 0.47742 0.00000 0.47742 4.29720 R4 3.81958 0.08169 0.47737 0.00000 0.47737 4.29694 R5 4.09702 -0.01524 -0.07185 0.00000 -0.07185 4.02518 R6 3.81959 0.08169 0.47737 0.00000 0.47737 4.29696 R7 4.43014 -0.01027 -0.04560 0.00000 -0.04560 4.38454 R8 3.81973 0.08167 0.47741 0.00000 0.47741 4.29714 A1 1.91649 0.00792 0.00127 0.00000 -0.00188 1.91461 A2 1.92343 0.00885 -0.03578 0.00000 -0.03617 1.88725 A3 1.92376 0.00882 -0.03584 0.00000 -0.03624 1.88753 A4 1.92842 0.00940 -0.03353 0.00000 -0.03445 1.89397 A5 1.92835 0.00940 -0.03354 0.00000 -0.03446 1.89389 A6 1.84239 -0.04591 0.14359 0.00000 0.14364 1.98603 A7 1.92352 0.00884 -0.03576 0.00000 -0.03616 1.88736 A8 1.91659 0.00792 0.00124 0.00000 -0.00191 1.91468 A9 1.92354 0.00884 -0.03577 0.00000 -0.03617 1.88737 A10 1.92848 0.00939 -0.03357 0.00000 -0.03449 1.89399 A11 1.84240 -0.04592 0.14359 0.00000 0.14364 1.98605 A12 1.92830 0.00941 -0.03355 0.00000 -0.03446 1.89383 A13 1.29919 0.04591 -0.14359 0.00000 -0.14364 1.15555 A14 1.29920 0.04591 -0.14359 0.00000 -0.14364 1.15556 D1 -2.07686 0.01131 -0.02186 0.00000 -0.02037 -2.09723 D2 2.08520 -0.01073 0.02628 0.00000 0.02505 2.11025 D3 0.00013 0.00000 -0.00003 0.00000 -0.00003 0.00010 D4 2.07663 -0.01130 0.02195 0.00000 0.02045 2.09708 D5 -2.08524 0.01073 -0.02628 0.00000 -0.02505 -2.11029 D6 -0.00013 0.00000 0.00003 0.00000 0.00003 -0.00010 D7 -2.07691 0.01130 -0.02190 0.00000 -0.02041 -2.09732 D8 2.08492 -0.01073 0.02632 0.00000 0.02509 2.11001 D9 -0.00013 0.00000 0.00003 0.00000 0.00003 -0.00010 D10 2.07690 -0.01130 0.02191 0.00000 0.02042 2.09731 D11 0.00013 0.00000 -0.00003 0.00000 -0.00003 0.00010 D12 -2.08503 0.01073 -0.02628 0.00000 -0.02505 -2.11009 Item Value Threshold Converged? Maximum Force 0.081692 0.000450 NO RMS Force 0.033234 0.000300 NO Maximum Displacement 0.394529 0.001800 NO RMS Displacement 0.136814 0.001200 NO Predicted change in Energy=-7.985488D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.153379 0.325080 0.215139 2 13 0 2.909667 2.081465 0.223768 3 17 0 0.290786 -0.537806 1.961081 4 17 0 3.772660 2.944277 -1.522038 5 35 0 0.204194 -0.624383 -1.677207 6 17 0 3.378550 -0.143518 0.219565 7 35 0 3.858365 3.030877 2.116360 8 17 0 0.684531 2.550059 0.219135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.483850 0.000000 3 Cl 2.130013 4.091134 0.000000 4 Cl 4.091285 2.130033 6.031622 0.000000 5 Br 2.320216 4.272576 3.640349 5.049095 0.000000 6 Cl 2.273982 2.273855 3.566880 3.566929 3.729010 7 Br 4.272345 2.320197 5.048488 3.640437 6.411322 8 Cl 2.273843 2.273946 3.567116 3.567020 3.728796 6 7 8 6 Cl 0.000000 7 Br 3.728919 0.000000 8 Cl 3.809605 3.728789 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 1.137358 -0.498657 -0.000052 2 13 0 -1.137422 0.498784 0.000108 3 17 0 1.546378 -2.589030 0.000153 4 17 0 -1.546708 2.589125 0.000237 5 35 0 3.130947 0.688359 -0.000099 6 17 0 -0.000021 0.000069 1.904845 7 35 0 -3.130762 -0.688611 -0.000153 8 17 0 0.000021 0.000256 -1.904760 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6238523 0.2478920 0.2158546 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 840.8912944794 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 706 LenP2D= 4317. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.78D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000001 0.000002 -0.003413 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) = -2352.35780702 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 706 LenP2D= 4317. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.060696575 -0.060720787 -0.000528695 2 13 0.060702662 0.060715558 0.000525716 3 17 0.007307138 0.007314936 -0.002293644 4 17 -0.007312361 -0.007311780 0.002298537 5 35 0.006667218 0.006666132 0.002245734 6 17 -0.014662771 0.014651890 -0.000004427 7 35 -0.006661500 -0.006666037 -0.002246485 8 17 0.014656187 -0.014649912 0.000003263 ------------------------------------------------------------------- Cartesian Forces: Max 0.060720787 RMS 0.025831267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061096350 RMS 0.023524815 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08882 0.08888 0.10119 0.13151 0.14440 Eigenvalues --- 0.16584 0.17088 0.17281 0.18525 0.18828 Eigenvalues --- 0.21411 0.21411 0.21453 0.21453 0.27566 Eigenvalues --- 2.17980 2.72699 2.84104 RFO step: Lambda=-6.10176174D-02 EMin= 8.88201651D-02 Quartic linear search produced a step of -0.23365. Iteration 1 RMS(Cart)= 0.12866325 RMS(Int)= 0.01015634 Iteration 2 RMS(Cart)= 0.01265553 RMS(Int)= 0.00177594 Iteration 3 RMS(Cart)= 0.00009552 RMS(Int)= 0.00177477 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00177477 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.02514 -0.00780 0.01679 -0.04187 -0.02508 4.00006 R2 4.38457 -0.00729 0.01065 -0.05173 -0.04108 4.34350 R3 4.29720 0.00936 -0.11155 0.05106 -0.06048 4.23672 R4 4.29694 0.00937 -0.11154 0.05106 -0.06047 4.23647 R5 4.02518 -0.00781 0.01679 -0.04189 -0.02510 4.00008 R6 4.29696 0.00937 -0.11154 0.05106 -0.06047 4.23649 R7 4.38454 -0.00728 0.01066 -0.05171 -0.04106 4.34348 R8 4.29714 0.00937 -0.11154 0.05106 -0.06048 4.23666 A1 1.91461 0.01286 0.00044 0.06322 0.05997 1.97459 A2 1.88725 0.01222 0.00845 0.03156 0.03690 1.92416 A3 1.88753 0.01220 0.00847 0.03149 0.03685 1.92438 A4 1.89397 0.01278 0.00805 0.03371 0.03884 1.93280 A5 1.89389 0.01278 0.00805 0.03373 0.03887 1.93276 A6 1.98603 -0.06109 -0.03356 -0.18698 -0.22186 1.76417 A7 1.88736 0.01221 0.00845 0.03155 0.03689 1.92425 A8 1.91468 0.01286 0.00045 0.06320 0.05996 1.97464 A9 1.88737 0.01221 0.00845 0.03153 0.03687 1.92425 A10 1.89399 0.01277 0.00806 0.03370 0.03884 1.93283 A11 1.98605 -0.06110 -0.03356 -0.18699 -0.22187 1.76418 A12 1.89383 0.01278 0.00805 0.03373 0.03887 1.93270 A13 1.15555 0.06110 0.03356 0.18698 0.22186 1.37741 A14 1.15556 0.06109 0.03356 0.18699 0.22186 1.37743 D1 -2.09723 0.01482 0.00476 0.05682 0.06167 -2.03556 D2 2.11025 -0.01456 -0.00585 -0.05529 -0.06137 2.04888 D3 0.00010 0.00000 0.00001 -0.00001 0.00000 0.00010 D4 2.09708 -0.01482 -0.00478 -0.05682 -0.06168 2.03540 D5 -2.11029 0.01456 0.00585 0.05530 0.06137 -2.04892 D6 -0.00010 0.00000 -0.00001 0.00001 0.00000 -0.00010 D7 -2.09732 0.01482 0.00477 0.05681 0.06167 -2.03565 D8 2.11001 -0.01456 -0.00586 -0.05528 -0.06136 2.04864 D9 -0.00010 0.00000 -0.00001 0.00001 0.00000 -0.00010 D10 2.09731 -0.01482 -0.00477 -0.05681 -0.06166 2.03565 D11 0.00010 0.00000 0.00001 -0.00001 0.00000 0.00010 D12 -2.11009 0.01456 0.00585 0.05528 0.06135 -2.04874 Item Value Threshold Converged? Maximum Force 0.061096 0.000450 NO RMS Force 0.023525 0.000300 NO Maximum Displacement 0.244415 0.001800 NO RMS Displacement 0.139545 0.001200 NO Predicted change in Energy=-3.736489D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.024064 0.195741 0.213775 2 13 0 3.038979 2.210798 0.225144 3 17 0 0.204039 -0.624512 1.984464 4 17 0 3.859349 3.031009 -1.545414 5 35 0 0.123895 -0.704736 -1.699819 6 17 0 3.255573 -0.020561 0.219541 7 35 0 3.938730 3.111219 2.138950 8 17 0 0.807504 2.427093 0.219163 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.849643 0.000000 3 Cl 2.116742 4.378479 0.000000 4 Cl 4.378622 2.116750 6.259726 0.000000 5 Br 2.298479 4.550114 3.686028 5.285192 0.000000 6 Cl 2.241975 2.241854 3.576530 3.576548 3.736234 7 Br 4.549900 2.298470 5.284645 3.686092 6.621981 8 Cl 2.241843 2.241941 3.576695 3.576620 3.736063 6 7 8 6 Cl 0.000000 7 Br 3.736158 0.000000 8 Cl 3.461799 3.736066 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 1.321837 -0.531722 -0.000049 2 13 0 -1.321897 0.531826 0.000095 3 17 0 1.728738 -2.608987 0.000148 4 17 0 -1.729046 2.609049 0.000173 5 35 0 3.222450 0.760824 -0.000085 6 17 0 -0.000019 0.000100 1.730937 7 35 0 -3.222280 -0.761043 -0.000124 8 17 0 0.000022 0.000209 -1.730862 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6385738 0.2347735 0.2001522 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 836.0061034366 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4273. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 3.25D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999921 0.000007 0.000000 -0.012564 Ang= 1.44 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40165506 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4273. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.030575757 -0.030599570 0.000463703 2 13 0.030582147 0.030594324 -0.000464461 3 17 0.004641806 0.004647183 -0.001612804 4 17 -0.004644448 -0.004644144 0.001614912 5 35 0.003783873 0.003783246 0.000727266 6 17 -0.002163765 0.002151100 -0.000001791 7 35 -0.003780347 -0.003783165 -0.000727921 8 17 0.002156489 -0.002148974 0.000001096 ------------------------------------------------------------------- Cartesian Forces: Max 0.030599570 RMS 0.012765975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023765711 RMS 0.009866665 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.38D-02 DEPred=-3.74D-02 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 5.15D-01 DXNew= 8.4853D-01 1.5446D+00 Trust test= 1.17D+00 RLast= 5.15D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08882 0.08911 0.10119 0.12610 0.14475 Eigenvalues --- 0.16392 0.17088 0.17786 0.18361 0.19496 Eigenvalues --- 0.19773 0.19773 0.19818 0.19818 0.25439 Eigenvalues --- 2.37793 2.65914 2.84104 RFO step: Lambda=-2.72643732D-03 EMin= 8.88201651D-02 Quartic linear search produced a step of 1.03027. Iteration 1 RMS(Cart)= 0.11340421 RMS(Int)= 0.01222179 Iteration 2 RMS(Cart)= 0.01523886 RMS(Int)= 0.00466714 Iteration 3 RMS(Cart)= 0.00012120 RMS(Int)= 0.00466606 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00466606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.00006 -0.00495 -0.02584 -0.02292 -0.04876 3.95131 R2 4.34350 -0.00357 -0.04232 -0.02633 -0.06865 4.27484 R3 4.23672 0.00877 -0.06231 0.03230 -0.03002 4.20670 R4 4.23647 0.00879 -0.06230 0.03230 -0.03000 4.20647 R5 4.00008 -0.00495 -0.02586 -0.02292 -0.04878 3.95130 R6 4.23649 0.00879 -0.06230 0.03230 -0.03001 4.20648 R7 4.34348 -0.00357 -0.04230 -0.02632 -0.06862 4.27486 R8 4.23666 0.00878 -0.06231 0.03230 -0.03001 4.20664 A1 1.97459 0.00820 0.06179 0.04814 0.10134 2.07593 A2 1.92416 0.00288 0.03802 -0.01575 0.01387 1.93803 A3 1.92438 0.00287 0.03797 -0.01579 0.01379 1.93816 A4 1.93280 0.00327 0.04001 -0.01402 0.01817 1.95098 A5 1.93276 0.00327 0.04004 -0.01401 0.01821 1.95096 A6 1.76417 -0.02376 -0.22858 0.00556 -0.22658 1.53758 A7 1.92425 0.00288 0.03800 -0.01576 0.01385 1.93810 A8 1.97464 0.00819 0.06177 0.04812 0.10131 2.07595 A9 1.92425 0.00288 0.03799 -0.01577 0.01383 1.93808 A10 1.93283 0.00327 0.04002 -0.01402 0.01818 1.95101 A11 1.76418 -0.02377 -0.22858 0.00556 -0.22659 1.53759 A12 1.93270 0.00328 0.04004 -0.01400 0.01822 1.95092 A13 1.37741 0.02377 0.22858 -0.00556 0.22658 1.60399 A14 1.37743 0.02376 0.22858 -0.00556 0.22659 1.60401 D1 -2.03556 0.00770 0.06354 0.02152 0.08343 -1.95213 D2 2.04888 -0.00743 -0.06322 -0.01899 -0.08110 1.96778 D3 0.00010 0.00000 0.00000 0.00000 0.00000 0.00009 D4 2.03540 -0.00770 -0.06355 -0.02149 -0.08339 1.95200 D5 -2.04892 0.00743 0.06323 0.01900 0.08113 -1.96779 D6 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00009 D7 -2.03565 0.00770 0.06354 0.02150 0.08341 -1.95224 D8 2.04864 -0.00742 -0.06322 -0.01897 -0.08109 1.96755 D9 -0.00010 0.00000 0.00000 0.00000 0.00000 -0.00009 D10 2.03565 -0.00770 -0.06353 -0.02150 -0.08339 1.95226 D11 0.00010 0.00000 0.00000 0.00000 0.00000 0.00009 D12 -2.04874 0.00743 0.06321 0.01899 0.08110 -1.96764 Item Value Threshold Converged? Maximum Force 0.023766 0.000450 NO RMS Force 0.009867 0.000300 NO Maximum Displacement 0.244835 0.001800 NO RMS Displacement 0.125278 0.001200 NO Predicted change in Energy=-5.832109D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.900243 0.071886 0.212048 2 13 0 3.162792 2.334636 0.226881 3 17 0 0.155760 -0.672697 2.018530 4 17 0 3.907534 3.079261 -1.579471 5 35 0 0.080845 -0.747865 -1.730609 6 17 0 3.126012 0.108977 0.219518 7 35 0 3.981891 3.154317 2.169706 8 17 0 0.937055 2.297536 0.219202 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.199904 0.000000 3 Cl 2.090942 4.614791 0.000000 4 Cl 4.614936 2.090936 6.410819 0.000000 5 Br 2.262150 4.778282 3.750641 5.414174 0.000000 6 Cl 2.226090 2.225975 3.559473 3.559455 3.716209 7 Br 4.778112 2.262159 5.413701 3.750665 6.757043 8 Cl 2.225966 2.226060 3.559535 3.559503 3.716090 6 7 8 6 Cl 0.000000 7 Br 3.716161 0.000000 8 Cl 3.095371 3.716122 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 1.491937 -0.577814 -0.000042 2 13 0 -1.491977 0.577888 0.000073 3 17 0 1.811776 -2.644148 0.000100 4 17 0 -1.812061 2.644179 0.000084 5 35 0 3.280818 0.806826 -0.000052 6 17 0 -0.000014 0.000121 1.547716 7 35 0 -3.280675 -0.807002 -0.000079 8 17 0 0.000036 0.000155 -1.547655 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6509460 0.2279556 0.1901111 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 836.9535882275 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. 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= 702 LenP2D= 4258. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.28D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.000006 0.000000 -0.005632 Ang= 0.65 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41186981 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0095 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4258. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.009651020 -0.009670074 0.001757756 2 13 0.009657518 0.009667103 -0.001752997 3 17 -0.000180336 -0.000178189 0.002253591 4 17 0.000180664 0.000180681 -0.002254995 5 35 -0.001059802 -0.001061105 -0.004100963 6 17 0.017524414 -0.017536242 0.000001382 7 35 0.001059540 0.001059586 0.004098635 8 17 -0.017530978 0.017538239 -0.000002409 ------------------------------------------------------------------- Cartesian Forces: Max 0.017538239 RMS 0.008310360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014166897 RMS 0.005576822 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -1.02D-02 DEPred=-5.83D-03 R= 1.75D+00 TightC=F SS= 1.41D+00 RLast= 5.48D-01 DXNew= 1.4270D+00 1.6429D+00 Trust test= 1.75D+00 RLast= 5.48D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08882 0.08988 0.10119 0.11533 0.15467 Eigenvalues --- 0.16182 0.17088 0.17867 0.17867 0.17914 Eigenvalues --- 0.17914 0.17977 0.20130 0.20414 0.24551 Eigenvalues --- 2.53153 2.56181 2.84104 RFO step: Lambda=-4.46509605D-03 EMin= 8.88201652D-02 Quartic linear search produced a step of -0.22455. Iteration 1 RMS(Cart)= 0.03129021 RMS(Int)= 0.00078239 Iteration 2 RMS(Cart)= 0.00084792 RMS(Int)= 0.00064160 Iteration 3 RMS(Cart)= 0.00000039 RMS(Int)= 0.00064160 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95131 0.00207 0.01095 -0.00642 0.00453 3.95584 R2 4.27484 0.00429 0.01542 0.01794 0.03336 4.30820 R3 4.20670 0.01415 0.00674 0.07753 0.08427 4.29097 R4 4.20647 0.01417 0.00674 0.07752 0.08426 4.29072 R5 3.95130 0.00207 0.01095 -0.00641 0.00454 3.95584 R6 4.20648 0.01417 0.00674 0.07752 0.08426 4.29074 R7 4.27486 0.00429 0.01541 0.01793 0.03334 4.30820 R8 4.20664 0.01416 0.00674 0.07753 0.08426 4.29091 A1 2.07593 0.00182 -0.02276 0.02675 0.00472 2.08065 A2 1.93803 -0.00185 -0.00311 -0.00793 -0.00988 1.92815 A3 1.93816 -0.00185 -0.00310 -0.00797 -0.00990 1.92827 A4 1.95098 -0.00187 -0.00408 -0.00687 -0.00989 1.94109 A5 1.95096 -0.00187 -0.00409 -0.00685 -0.00988 1.94108 A6 1.53758 0.00660 0.05088 -0.00785 0.04362 1.58120 A7 1.93810 -0.00185 -0.00311 -0.00794 -0.00988 1.92822 A8 2.07595 0.00182 -0.02275 0.02673 0.00472 2.08066 A9 1.93808 -0.00185 -0.00311 -0.00795 -0.00988 1.92820 A10 1.95101 -0.00187 -0.00408 -0.00687 -0.00989 1.94112 A11 1.53759 0.00659 0.05088 -0.00785 0.04362 1.58121 A12 1.95092 -0.00187 -0.00409 -0.00685 -0.00988 1.94104 A13 1.60399 -0.00659 -0.05088 0.00785 -0.04362 1.56038 A14 1.60401 -0.00660 -0.05088 0.00785 -0.04362 1.56040 D1 -1.95213 -0.00043 -0.01873 0.01267 -0.00557 -1.95770 D2 1.96778 0.00050 0.01821 -0.01163 0.00618 1.97397 D3 0.00009 0.00000 0.00000 -0.00001 -0.00001 0.00009 D4 1.95200 0.00044 0.01873 -0.01264 0.00559 1.95760 D5 -1.96779 -0.00049 -0.01822 0.01165 -0.00618 -1.97397 D6 -0.00009 0.00000 0.00000 0.00001 0.00001 -0.00009 D7 -1.95224 -0.00043 -0.01873 0.01266 -0.00558 -1.95782 D8 1.96755 0.00050 0.01821 -0.01162 0.00620 1.97375 D9 -0.00009 0.00000 0.00000 0.00001 0.00001 -0.00009 D10 1.95226 0.00044 0.01872 -0.01265 0.00558 1.95784 D11 0.00009 0.00000 0.00000 -0.00001 -0.00001 0.00009 D12 -1.96764 -0.00049 -0.01821 0.01164 -0.00618 -1.97382 Item Value Threshold Converged? Maximum Force 0.014167 0.000450 NO RMS Force 0.005577 0.000300 NO Maximum Displacement 0.088492 0.001800 NO RMS Displacement 0.031595 0.001200 NO Predicted change in Energy=-3.299286D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.902196 0.073834 0.213408 2 13 0 3.160839 2.332685 0.225520 3 17 0 0.161245 -0.667181 2.025578 4 17 0 3.902033 3.073778 -1.586517 5 35 0 0.078187 -0.750546 -1.745905 6 17 0 3.172840 0.062161 0.219526 7 35 0 3.984564 3.156971 2.184992 8 17 0 0.890227 2.344348 0.219203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.194374 0.000000 3 Cl 2.093340 4.608359 0.000000 4 Cl 4.608516 2.093339 6.405896 0.000000 5 Br 2.279803 4.784932 3.773319 5.410421 0.000000 6 Cl 2.270682 2.270564 3.586568 3.586552 3.755035 7 Br 4.784754 2.279803 5.409928 3.773329 6.780886 8 Cl 2.270553 2.270651 3.586602 3.586596 3.754920 6 7 8 6 Cl 0.000000 7 Br 3.754970 0.000000 8 Cl 3.227801 3.754944 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 1.485027 -0.587877 -0.000039 2 13 0 -1.485066 0.587950 0.000066 3 17 0 1.784460 -2.659690 0.000083 4 17 0 -1.784759 2.659725 0.000061 5 35 0 3.295254 0.797973 -0.000041 6 17 0 -0.000019 0.000122 1.613929 7 35 0 -3.295104 -0.798146 -0.000067 8 17 0 0.000039 0.000142 -1.613872 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6355472 0.2257533 0.1893166 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 828.2534439310 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. 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= 702 LenP2D= 4241. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.27D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.000001 0.000000 0.002775 Ang= 0.32 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41567707 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4241. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.005800294 -0.005815188 -0.001185743 2 13 0.005804983 0.005812294 0.001186395 3 17 0.000391913 0.000393509 0.001100225 4 17 -0.000392304 -0.000392198 -0.001100651 5 35 0.000895670 0.000895085 0.000166873 6 17 0.004118078 -0.004128638 0.000000045 7 35 -0.000894350 -0.000895299 -0.000166993 8 17 -0.004123696 0.004130435 -0.000000152 ------------------------------------------------------------------- Cartesian Forces: Max 0.005815188 RMS 0.002972949 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004327137 RMS 0.001667102 Search for a local minimum. Step number 8 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -3.81D-03 DEPred=-3.30D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 1.98D-01 DXNew= 2.4000D+00 5.9533D-01 Trust test= 1.15D+00 RLast= 1.98D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08673 0.08882 0.09762 0.10119 0.13948 Eigenvalues --- 0.15911 0.17088 0.17244 0.18207 0.18207 Eigenvalues --- 0.18256 0.18256 0.19878 0.20273 0.24514 Eigenvalues --- 2.51928 2.59188 2.84104 RFO step: Lambda=-6.52488893D-04 EMin= 8.67267290D-02 Quartic linear search produced a step of 0.30954. Iteration 1 RMS(Cart)= 0.01392695 RMS(Int)= 0.00010378 Iteration 2 RMS(Cart)= 0.00010349 RMS(Int)= 0.00002163 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002163 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95584 0.00067 0.00140 -0.00069 0.00071 3.95655 R2 4.30820 -0.00079 0.01033 -0.02381 -0.01348 4.29472 R3 4.29097 0.00431 0.02608 0.02224 0.04832 4.33929 R4 4.29072 0.00433 0.02608 0.02224 0.04832 4.33905 R5 3.95584 0.00067 0.00141 -0.00069 0.00071 3.95655 R6 4.29074 0.00433 0.02608 0.02224 0.04832 4.33907 R7 4.30820 -0.00079 0.01032 -0.02379 -0.01347 4.29473 R8 4.29091 0.00432 0.02608 0.02224 0.04832 4.33923 A1 2.08065 0.00201 0.00146 0.02173 0.02316 2.10382 A2 1.92815 -0.00054 -0.00306 -0.00323 -0.00632 1.92183 A3 1.92827 -0.00054 -0.00306 -0.00325 -0.00635 1.92191 A4 1.94109 -0.00062 -0.00306 -0.00360 -0.00670 1.93439 A5 1.94108 -0.00061 -0.00306 -0.00358 -0.00668 1.93440 A6 1.58120 -0.00038 0.01350 -0.01891 -0.00543 1.57577 A7 1.92822 -0.00054 -0.00306 -0.00323 -0.00633 1.92189 A8 2.08066 0.00201 0.00146 0.02172 0.02315 2.10381 A9 1.92820 -0.00054 -0.00306 -0.00324 -0.00633 1.92186 A10 1.94112 -0.00062 -0.00306 -0.00359 -0.00670 1.93442 A11 1.58121 -0.00038 0.01350 -0.01891 -0.00543 1.57578 A12 1.94104 -0.00061 -0.00306 -0.00358 -0.00668 1.93436 A13 1.56038 0.00038 -0.01350 0.01891 0.00543 1.56581 A14 1.56040 0.00038 -0.01350 0.01891 0.00543 1.56583 D1 -1.95770 0.00083 -0.00172 0.01174 0.01001 -1.94769 D2 1.97397 -0.00094 0.00191 -0.01260 -0.01067 1.96329 D3 0.00009 0.00000 0.00000 0.00000 -0.00001 0.00008 D4 1.95760 -0.00083 0.00173 -0.01172 -0.00998 1.94762 D5 -1.97397 0.00094 -0.00191 0.01261 0.01069 -1.96329 D6 -0.00009 0.00000 0.00000 0.00000 0.00001 -0.00008 D7 -1.95782 0.00083 -0.00173 0.01174 0.01001 -1.94781 D8 1.97375 -0.00094 0.00192 -0.01259 -0.01066 1.96309 D9 -0.00009 0.00000 0.00000 0.00000 0.00001 -0.00008 D10 1.95784 -0.00083 0.00173 -0.01173 -0.01000 1.94784 D11 0.00009 0.00000 0.00000 0.00000 -0.00001 0.00008 D12 -1.97382 0.00094 -0.00191 0.01260 0.01067 -1.96315 Item Value Threshold Converged? Maximum Force 0.004327 0.000450 NO RMS Force 0.001667 0.000300 NO Maximum Displacement 0.029962 0.001800 NO RMS Displacement 0.013890 0.001200 NO Predicted change in Energy=-4.969288D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.886350 0.057979 0.213499 2 13 0 3.176682 2.348535 0.225431 3 17 0 0.159826 -0.668553 2.037769 4 17 0 3.903412 3.075187 -1.598710 5 35 0 0.081310 -0.747460 -1.753278 6 17 0 3.182588 0.052415 0.219528 7 35 0 3.981489 3.153859 2.192353 8 17 0 0.880475 2.354089 0.219212 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.239200 0.000000 3 Cl 2.093716 4.635603 0.000000 4 Cl 4.635764 2.093717 6.422928 0.000000 5 Br 2.272670 4.804353 3.792680 5.407863 0.000000 6 Cl 2.296253 2.296135 3.600400 3.600378 3.761607 7 Br 4.804189 2.272673 5.407387 3.792684 6.782307 8 Cl 2.296125 2.296222 3.600395 3.600413 3.761514 6 7 8 6 Cl 0.000000 7 Br 3.761547 0.000000 8 Cl 3.255368 3.761543 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 1.505098 -0.598077 -0.000038 2 13 0 -1.505130 0.598143 0.000055 3 17 0 1.778596 -2.673853 0.000055 4 17 0 -1.778889 2.673885 0.000023 5 35 0 3.294873 0.802543 -0.000022 6 17 0 -0.000019 0.000126 1.627707 7 35 0 -3.294730 -0.802704 -0.000044 8 17 0 0.000044 0.000122 -1.627661 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6274982 0.2252983 0.1887177 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.9076675431 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. 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= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.58D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 0.000000 0.000165 Ang= 0.02 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -2352.41625913 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000634767 -0.000645987 0.000391078 2 13 0.000639518 0.000644357 -0.000390748 3 17 0.000273049 0.000273785 0.000382948 4 17 -0.000273556 -0.000273437 -0.000382980 5 35 0.000077252 0.000076558 -0.000764139 6 17 0.000026249 -0.000035595 -0.000000128 7 35 -0.000076802 -0.000077048 0.000763518 8 17 -0.000030943 0.000037367 0.000000451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000764139 RMS 0.000394615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000988477 RMS 0.000392067 Search for a local minimum. Step number 9 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 9 DE= -5.82D-04 DEPred=-4.97D-04 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 2.4000D+00 3.2987D-01 Trust test= 1.17D+00 RLast= 1.10D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07224 0.08882 0.09605 0.10119 0.13381 Eigenvalues --- 0.16014 0.17088 0.17203 0.18137 0.18137 Eigenvalues --- 0.18183 0.18183 0.19975 0.20335 0.25025 Eigenvalues --- 2.53094 2.59447 2.84104 RFO step: Lambda=-3.93793375D-05 EMin= 7.22350649D-02 Quartic linear search produced a step of 0.13036. Iteration 1 RMS(Cart)= 0.00523780 RMS(Int)= 0.00001839 Iteration 2 RMS(Cart)= 0.00001402 RMS(Int)= 0.00000950 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000950 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95655 0.00014 0.00009 0.00031 0.00040 3.95695 R2 4.29472 0.00061 -0.00176 0.00859 0.00684 4.30156 R3 4.33929 0.00016 0.00630 -0.00029 0.00601 4.34530 R4 4.33905 0.00017 0.00630 -0.00028 0.00602 4.34506 R5 3.95655 0.00014 0.00009 0.00031 0.00040 3.95695 R6 4.33907 0.00016 0.00630 -0.00028 0.00602 4.34508 R7 4.29473 0.00061 -0.00176 0.00859 0.00683 4.30156 R8 4.33923 0.00016 0.00630 -0.00029 0.00601 4.34525 A1 2.10382 0.00099 0.00302 0.00601 0.00903 2.11284 A2 1.92183 -0.00028 -0.00082 -0.00134 -0.00218 1.91966 A3 1.92191 -0.00028 -0.00083 -0.00135 -0.00219 1.91972 A4 1.93439 -0.00028 -0.00087 -0.00125 -0.00214 1.93225 A5 1.93440 -0.00028 -0.00087 -0.00124 -0.00213 1.93228 A6 1.57577 -0.00023 -0.00071 -0.00356 -0.00428 1.57149 A7 1.92189 -0.00028 -0.00082 -0.00134 -0.00218 1.91971 A8 2.10381 0.00099 0.00302 0.00601 0.00903 2.11284 A9 1.92186 -0.00028 -0.00083 -0.00135 -0.00219 1.91968 A10 1.93442 -0.00028 -0.00087 -0.00125 -0.00213 1.93229 A11 1.57578 -0.00023 -0.00071 -0.00357 -0.00428 1.57150 A12 1.93436 -0.00028 -0.00087 -0.00124 -0.00213 1.93223 A13 1.56581 0.00023 0.00071 0.00357 0.00428 1.57009 A14 1.56583 0.00023 0.00071 0.00356 0.00428 1.57011 D1 -1.94769 0.00044 0.00131 0.00306 0.00435 -1.94334 D2 1.96329 -0.00044 -0.00139 -0.00302 -0.00440 1.95889 D3 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D4 1.94762 -0.00044 -0.00130 -0.00305 -0.00434 1.94327 D5 -1.96329 0.00044 0.00139 0.00303 0.00441 -1.95887 D6 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D7 -1.94781 0.00044 0.00130 0.00306 0.00436 -1.94346 D8 1.96309 -0.00044 -0.00139 -0.00302 -0.00440 1.95869 D9 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D10 1.94784 -0.00044 -0.00130 -0.00306 -0.00435 1.94349 D11 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D12 -1.96315 0.00044 0.00139 0.00303 0.00440 -1.95874 Item Value Threshold Converged? Maximum Force 0.000988 0.000450 NO RMS Force 0.000392 0.000300 NO Maximum Displacement 0.013849 0.001800 NO RMS Displacement 0.005236 0.001200 NO Predicted change in Energy=-2.664345D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.882296 0.053924 0.214040 2 13 0 3.180735 2.352590 0.224892 3 17 0 0.161966 -0.666394 2.043467 4 17 0 3.901251 3.073039 -1.604411 5 35 0 0.081798 -0.746992 -1.760606 6 17 0 3.181724 0.053278 0.219529 7 35 0 3.981025 3.153379 2.199674 8 17 0 0.881337 2.353227 0.219219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.250663 0.000000 3 Cl 2.093929 4.640522 0.000000 4 Cl 4.640680 2.093929 6.424378 0.000000 5 Br 2.276288 4.811759 3.805772 5.404189 0.000000 6 Cl 2.299434 2.299319 3.600502 3.600477 3.764426 7 Br 4.811599 2.276289 5.403728 3.805769 6.789748 8 Cl 2.299309 2.299405 3.600484 3.600505 3.764349 6 7 8 6 Cl 0.000000 7 Br 3.764370 0.000000 8 Cl 3.252929 3.764374 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 1.508528 -0.604949 -0.000039 2 13 0 -1.508558 0.605010 0.000050 3 17 0 1.766136 -2.682971 0.000043 4 17 0 -1.766422 2.683001 0.000007 5 35 0 3.299234 0.800348 -0.000013 6 17 0 -0.000017 0.000126 1.626483 7 35 0 -3.299096 -0.800501 -0.000033 8 17 0 0.000042 0.000112 -1.626445 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6251465 0.2251247 0.1883440 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.2377262433 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. 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= 702 LenP2D= 4229. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.66D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000001 0.000000 0.001083 Ang= 0.12 deg. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41628695 A.U. after 8 cycles NFock= 8 Conv=0.40D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4229. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000078242 -0.000088979 -0.000269448 2 13 0.000082511 0.000087193 0.000269108 3 17 0.000165672 0.000166137 0.000058540 4 17 -0.000166077 -0.000165970 -0.000058708 5 35 0.000302240 0.000301915 0.000265257 6 17 -0.000142687 0.000133672 -0.000000013 7 35 -0.000301623 -0.000301964 -0.000265165 8 17 0.000138206 -0.000132002 0.000000429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000302240 RMS 0.000190461 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000473657 RMS 0.000234178 Search for a local minimum. Step number 10 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -2.78D-05 DEPred=-2.66D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.58D-02 DXNew= 2.4000D+00 7.7387D-02 Trust test= 1.04D+00 RLast= 2.58D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05813 0.08882 0.10119 0.11904 0.13192 Eigenvalues --- 0.16109 0.17088 0.17161 0.18092 0.18093 Eigenvalues --- 0.18138 0.18138 0.20026 0.20367 0.24973 Eigenvalues --- 2.53493 2.59318 2.84104 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-4.18798102D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01251 -0.01251 Iteration 1 RMS(Cart)= 0.00274171 RMS(Int)= 0.00000248 Iteration 2 RMS(Cart)= 0.00000256 RMS(Int)= 0.00000036 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000036 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95695 -0.00006 0.00001 -0.00025 -0.00025 3.95670 R2 4.30156 -0.00044 0.00009 -0.00350 -0.00342 4.29814 R3 4.34530 -0.00027 0.00008 0.00015 0.00022 4.34552 R4 4.34506 -0.00026 0.00008 0.00015 0.00023 4.34529 R5 3.95695 -0.00006 0.00001 -0.00025 -0.00025 3.95670 R6 4.34508 -0.00026 0.00008 0.00015 0.00023 4.34531 R7 4.30156 -0.00044 0.00009 -0.00350 -0.00342 4.29814 R8 4.34525 -0.00026 0.00008 0.00015 0.00022 4.34547 A1 2.11284 0.00047 0.00011 0.00352 0.00363 2.11647 A2 1.91966 -0.00018 -0.00003 -0.00106 -0.00109 1.91857 A3 1.91972 -0.00018 -0.00003 -0.00107 -0.00110 1.91863 A4 1.93225 -0.00022 -0.00003 -0.00131 -0.00134 1.93092 A5 1.93228 -0.00022 -0.00003 -0.00130 -0.00133 1.93094 A6 1.57149 0.00025 -0.00005 0.00017 0.00012 1.57161 A7 1.91971 -0.00018 -0.00003 -0.00106 -0.00109 1.91862 A8 2.11284 0.00047 0.00011 0.00352 0.00363 2.11647 A9 1.91968 -0.00018 -0.00003 -0.00107 -0.00109 1.91858 A10 1.93229 -0.00022 -0.00003 -0.00131 -0.00134 1.93095 A11 1.57150 0.00025 -0.00005 0.00017 0.00012 1.57162 A12 1.93223 -0.00022 -0.00003 -0.00130 -0.00133 1.93090 A13 1.57009 -0.00024 0.00005 -0.00017 -0.00012 1.56997 A14 1.57011 -0.00025 0.00005 -0.00017 -0.00012 1.56999 D1 -1.94334 0.00012 0.00005 0.00123 0.00128 -1.94205 D2 1.95889 -0.00017 -0.00006 -0.00154 -0.00160 1.95729 D3 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D4 1.94327 -0.00012 -0.00005 -0.00122 -0.00128 1.94200 D5 -1.95887 0.00017 0.00006 0.00155 0.00160 -1.95727 D6 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D7 -1.94346 0.00012 0.00005 0.00123 0.00129 -1.94217 D8 1.95869 -0.00017 -0.00006 -0.00154 -0.00159 1.95710 D9 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D10 1.94349 -0.00012 -0.00005 -0.00123 -0.00128 1.94221 D11 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D12 -1.95874 0.00017 0.00006 0.00154 0.00160 -1.95714 Item Value Threshold Converged? Maximum Force 0.000474 0.000450 NO RMS Force 0.000234 0.000300 YES Maximum Displacement 0.006316 0.001800 NO RMS Displacement 0.002741 0.001200 NO Predicted change in Energy=-5.038872D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.882306 0.053933 0.214168 2 13 0 3.180724 2.352581 0.224766 3 17 0 0.164219 -0.664131 2.045212 4 17 0 3.898984 3.070780 -1.606158 5 35 0 0.085141 -0.743661 -1.761086 6 17 0 3.181851 0.053149 0.219530 7 35 0 3.977700 3.150043 2.200151 8 17 0 0.881208 2.353356 0.219223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.250634 0.000000 3 Cl 2.093797 4.638306 0.000000 4 Cl 4.638459 2.093798 6.421101 0.000000 5 Br 2.274479 4.807594 3.807950 5.396236 0.000000 6 Cl 2.299551 2.299438 3.599126 3.599099 3.761297 7 Br 4.807441 2.274480 5.395792 3.807948 6.782650 8 Cl 2.299429 2.299523 3.599102 3.599123 3.761231 6 7 8 6 Cl 0.000000 7 Br 3.761248 0.000000 8 Cl 3.253292 3.761256 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 1.507909 -0.606455 -0.000041 2 13 0 -1.507938 0.606513 0.000047 3 17 0 1.760046 -2.685015 0.000036 4 17 0 -1.760322 2.685045 -0.000002 5 35 0 3.295780 0.799522 -0.000008 6 17 0 -0.000015 0.000125 1.626662 7 35 0 -3.295648 -0.799670 -0.000027 8 17 0 0.000041 0.000106 -1.626629 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6246072 0.2256429 0.1886632 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.4565337438 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. 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= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.66D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000304 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41629395 A.U. after 7 cycles NFock= 7 Conv=0.45D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000196939 0.000186500 0.000058786 2 13 -0.000192643 -0.000188113 -0.000059017 3 17 0.000086855 0.000087209 0.000049774 4 17 -0.000087178 -0.000087110 -0.000049904 5 35 0.000072400 0.000072126 -0.000079083 6 17 -0.000131817 0.000123042 0.000000076 7 35 -0.000072073 -0.000072248 0.000078950 8 17 0.000127518 -0.000121407 0.000000417 ------------------------------------------------------------------- Cartesian Forces: Max 0.000196939 RMS 0.000109005 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000261884 RMS 0.000146185 Search for a local minimum. Step number 11 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -7.00D-06 DEPred=-5.04D-06 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 8.88D-03 DXNew= 2.4000D+00 2.6626D-02 Trust test= 1.39D+00 RLast= 8.88D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05760 0.08882 0.10119 0.11373 0.13627 Eigenvalues --- 0.15580 0.16552 0.17088 0.17620 0.18090 Eigenvalues --- 0.18090 0.18134 0.18134 0.20035 0.20373 Eigenvalues --- 2.53527 2.59325 2.84103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-2.14456342D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.57625 -0.54598 -0.03027 Iteration 1 RMS(Cart)= 0.00355827 RMS(Int)= 0.00000236 Iteration 2 RMS(Cart)= 0.00000236 RMS(Int)= 0.00000032 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000032 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95670 -0.00002 -0.00013 0.00014 0.00001 3.95672 R2 4.29814 0.00002 -0.00176 0.00150 -0.00026 4.29788 R3 4.34552 -0.00024 0.00031 -0.00185 -0.00154 4.34398 R4 4.34529 -0.00023 0.00031 -0.00185 -0.00154 4.34375 R5 3.95670 -0.00002 -0.00013 0.00014 0.00001 3.95672 R6 4.34531 -0.00024 0.00031 -0.00185 -0.00154 4.34377 R7 4.29814 0.00002 -0.00176 0.00150 -0.00026 4.29788 R8 4.34547 -0.00024 0.00031 -0.00185 -0.00154 4.34393 A1 2.11647 0.00026 0.00237 0.00124 0.00361 2.12008 A2 1.91857 -0.00012 -0.00069 -0.00056 -0.00126 1.91731 A3 1.91863 -0.00012 -0.00070 -0.00057 -0.00127 1.91736 A4 1.93092 -0.00014 -0.00084 -0.00072 -0.00155 1.92936 A5 1.93094 -0.00014 -0.00083 -0.00071 -0.00155 1.92940 A6 1.57161 0.00022 -0.00006 0.00126 0.00120 1.57281 A7 1.91862 -0.00012 -0.00070 -0.00057 -0.00126 1.91736 A8 2.11647 0.00026 0.00236 0.00124 0.00361 2.12008 A9 1.91858 -0.00012 -0.00070 -0.00057 -0.00126 1.91732 A10 1.93095 -0.00014 -0.00083 -0.00072 -0.00155 1.92940 A11 1.57162 0.00022 -0.00006 0.00126 0.00120 1.57281 A12 1.93090 -0.00014 -0.00083 -0.00071 -0.00155 1.92936 A13 1.56997 -0.00022 0.00006 -0.00126 -0.00120 1.56877 A14 1.56999 -0.00022 0.00006 -0.00126 -0.00120 1.56879 D1 -1.94205 0.00006 0.00087 0.00020 0.00107 -1.94099 D2 1.95729 -0.00008 -0.00105 -0.00037 -0.00143 1.95587 D3 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D4 1.94200 -0.00006 -0.00087 -0.00019 -0.00106 1.94094 D5 -1.95727 0.00008 0.00106 0.00038 0.00143 -1.95584 D6 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D7 -1.94217 0.00006 0.00087 0.00020 0.00107 -1.94110 D8 1.95710 -0.00008 -0.00105 -0.00037 -0.00142 1.95568 D9 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00008 D10 1.94221 -0.00006 -0.00087 -0.00020 -0.00107 1.94114 D11 0.00008 0.00000 0.00000 0.00000 0.00000 0.00008 D12 -1.95714 0.00008 0.00105 0.00037 0.00142 -1.95572 Item Value Threshold Converged? Maximum Force 0.000262 0.000450 YES RMS Force 0.000146 0.000300 YES Maximum Displacement 0.007024 0.001800 NO RMS Displacement 0.003559 0.001200 NO Predicted change in Energy=-3.292586D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.883400 0.055027 0.214482 2 13 0 3.179629 2.351487 0.224453 3 17 0 0.167602 -0.660734 2.047330 4 17 0 3.895581 3.067387 -1.608281 5 35 0 0.088858 -0.739959 -1.762719 6 17 0 3.182128 0.052869 0.219532 7 35 0 3.974007 3.146337 2.201778 8 17 0 0.880928 2.353637 0.219230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.247536 0.000000 3 Cl 2.093803 4.633429 0.000000 4 Cl 4.633574 2.093804 6.415622 0.000000 5 Br 2.274341 4.801954 3.811686 5.386175 0.000000 6 Cl 2.298734 2.298624 3.596866 3.596836 3.758487 7 Br 4.801811 2.274342 5.385756 3.811684 6.776055 8 Cl 2.298616 2.298708 3.596834 3.596856 3.758435 6 7 8 6 Cl 0.000000 7 Br 3.758445 0.000000 8 Cl 3.254083 3.758458 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 1.505313 -0.608754 -0.000043 2 13 0 -1.505340 0.608809 0.000044 3 17 0 1.750189 -2.688189 0.000026 4 17 0 -1.750449 2.688217 -0.000014 5 35 0 3.292911 0.797346 -0.000001 6 17 0 -0.000012 0.000122 1.627054 7 35 0 -3.292787 -0.797486 -0.000018 8 17 0 0.000038 0.000097 -1.627028 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6239241 0.2262222 0.1890181 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.8144456624 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. 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= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.63D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000639 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41629813 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000138965 0.000128809 0.000080806 2 13 -0.000134858 -0.000130333 -0.000081186 3 17 0.000013888 0.000014107 -0.000004209 4 17 -0.000014102 -0.000014093 0.000004125 5 35 -0.000013014 -0.000013105 -0.000059181 6 17 -0.000046886 0.000038430 0.000000191 7 35 0.000013166 0.000013078 0.000059081 8 17 0.000042841 -0.000036892 0.000000374 ------------------------------------------------------------------- Cartesian Forces: Max 0.000138965 RMS 0.000064411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000093191 RMS 0.000048391 Search for a local minimum. Step number 12 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 DE= -4.18D-06 DEPred=-3.29D-06 R= 1.27D+00 TightC=F SS= 1.41D+00 RLast= 8.37D-03 DXNew= 2.4000D+00 2.5112D-02 Trust test= 1.27D+00 RLast= 8.37D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05987 0.08822 0.08882 0.10119 0.13818 Eigenvalues --- 0.14165 0.16211 0.17088 0.17487 0.18095 Eigenvalues --- 0.18096 0.18139 0.18139 0.20038 0.20375 Eigenvalues --- 2.53482 2.59363 2.84103 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-2.51926674D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.51539 -0.80903 0.24255 0.05109 Iteration 1 RMS(Cart)= 0.00104265 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95672 -0.00002 0.00006 -0.00010 -0.00004 3.95668 R2 4.29788 0.00006 0.00052 0.00002 0.00054 4.29842 R3 4.34398 -0.00009 -0.00117 0.00005 -0.00112 4.34286 R4 4.34375 -0.00008 -0.00117 0.00005 -0.00112 4.34264 R5 3.95672 -0.00002 0.00006 -0.00010 -0.00004 3.95668 R6 4.34377 -0.00008 -0.00117 0.00005 -0.00112 4.34265 R7 4.29788 0.00006 0.00052 0.00002 0.00054 4.29842 R8 4.34393 -0.00009 -0.00117 0.00005 -0.00112 4.34281 A1 2.12008 0.00003 0.00033 0.00001 0.00034 2.12042 A2 1.91731 -0.00002 -0.00022 0.00002 -0.00020 1.91711 A3 1.91736 -0.00002 -0.00022 0.00001 -0.00020 1.91716 A4 1.92936 -0.00003 -0.00030 -0.00003 -0.00033 1.92903 A5 1.92940 -0.00003 -0.00030 -0.00003 -0.00033 1.92907 A6 1.57281 0.00009 0.00080 0.00004 0.00084 1.57365 A7 1.91736 -0.00002 -0.00022 0.00001 -0.00020 1.91716 A8 2.12008 0.00003 0.00033 0.00001 0.00034 2.12042 A9 1.91732 -0.00002 -0.00022 0.00001 -0.00020 1.91712 A10 1.92940 -0.00003 -0.00030 -0.00003 -0.00033 1.92907 A11 1.57281 0.00009 0.00080 0.00004 0.00084 1.57365 A12 1.92936 -0.00003 -0.00030 -0.00003 -0.00033 1.92903 A13 1.56877 -0.00009 -0.00080 -0.00004 -0.00084 1.56793 A14 1.56879 -0.00009 -0.00080 -0.00004 -0.00084 1.56795 D1 -1.94099 -0.00001 -0.00005 -0.00003 -0.00008 -1.94107 D2 1.95587 0.00000 -0.00004 -0.00003 -0.00007 1.95580 D3 0.00008 0.00000 0.00000 0.00000 0.00000 0.00007 D4 1.94094 0.00001 0.00005 0.00004 0.00009 1.94102 D5 -1.95584 0.00000 0.00004 0.00003 0.00007 -1.95577 D6 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D7 -1.94110 -0.00001 -0.00005 -0.00003 -0.00008 -1.94118 D8 1.95568 0.00000 -0.00004 -0.00002 -0.00006 1.95562 D9 -0.00008 0.00000 0.00000 0.00000 0.00000 -0.00007 D10 1.94114 0.00001 0.00005 0.00003 0.00008 1.94121 D11 0.00008 0.00000 0.00000 0.00000 0.00000 0.00007 D12 -1.95572 0.00000 0.00004 0.00002 0.00006 -1.95566 Item Value Threshold Converged? Maximum Force 0.000093 0.000450 YES RMS Force 0.000048 0.000300 YES Maximum Displacement 0.001878 0.001800 NO RMS Displacement 0.001043 0.001200 YES Predicted change in Energy=-4.009795D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.884180 0.055806 0.214616 2 13 0 3.178850 2.350709 0.224320 3 17 0 0.168585 -0.659745 2.047602 4 17 0 3.894587 3.066396 -1.608558 5 35 0 0.089796 -0.739026 -1.763041 6 17 0 3.182313 0.052683 0.219535 7 35 0 3.973079 3.145405 2.202095 8 17 0 0.880742 2.353824 0.219234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245333 0.000000 3 Cl 2.093783 4.631294 0.000000 4 Cl 4.631433 2.093784 6.413636 0.000000 5 Br 2.274627 4.799825 3.812282 5.383451 0.000000 6 Cl 2.298141 2.298034 3.596100 3.596071 3.757801 7 Br 4.799687 2.274628 5.383048 3.812279 6.774289 8 Cl 2.298026 2.298116 3.596067 3.596088 3.757756 6 7 8 6 Cl 0.000000 7 Br 3.757763 0.000000 8 Cl 3.254609 3.757777 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 1.503955 -0.609175 -0.000042 2 13 0 -1.503981 0.609227 0.000042 3 17 0 1.747523 -2.688742 0.000023 4 17 0 -1.747773 2.688769 -0.000018 5 35 0 3.292185 0.796585 0.000001 6 17 0 -0.000012 0.000119 1.627316 7 35 0 -3.292066 -0.796720 -0.000014 8 17 0 0.000037 0.000092 -1.627293 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6238437 0.2263810 0.1891300 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.9693369603 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. 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= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.61D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000184 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41629861 A.U. after 7 cycles NFock= 7 Conv=0.16D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000005426 -0.000004497 0.000011871 2 13 -0.000001523 0.000003043 -0.000012299 3 17 -0.000000127 0.000000034 0.000000919 4 17 -0.000000035 -0.000000056 -0.000000981 5 35 -0.000000434 -0.000000451 0.000002385 6 17 -0.000004679 -0.000003575 0.000000221 7 35 0.000000553 0.000000473 -0.000002454 8 17 0.000000819 0.000005029 0.000000339 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012299 RMS 0.000004226 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000004838 RMS 0.000002807 Search for a local minimum. Step number 13 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 13 DE= -4.78D-07 DEPred=-4.01D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 3.05D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05900 0.08597 0.08882 0.10119 0.13544 Eigenvalues --- 0.14033 0.16365 0.17088 0.17477 0.18102 Eigenvalues --- 0.18102 0.18145 0.18145 0.20034 0.20373 Eigenvalues --- 2.53426 2.59388 2.84098 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.11535 -0.17534 0.09392 -0.02853 -0.00540 Iteration 1 RMS(Cart)= 0.00002431 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95668 0.00000 -0.00001 0.00001 -0.00001 3.95667 R2 4.29842 0.00000 0.00000 0.00000 0.00000 4.29842 R3 4.34286 0.00000 0.00000 0.00000 0.00000 4.34286 R4 4.34264 0.00000 0.00000 0.00000 0.00000 4.34264 R5 3.95668 0.00000 -0.00001 0.00001 -0.00001 3.95667 R6 4.34265 0.00000 0.00000 0.00000 0.00000 4.34266 R7 4.29842 0.00000 0.00000 0.00000 0.00000 4.29843 R8 4.34281 0.00000 0.00000 0.00000 0.00000 4.34281 A1 2.12042 0.00000 -0.00001 0.00000 -0.00001 2.12042 A2 1.91711 0.00000 0.00000 0.00002 0.00002 1.91713 A3 1.91716 0.00000 0.00000 0.00002 0.00002 1.91718 A4 1.92903 0.00000 0.00000 -0.00002 -0.00002 1.92901 A5 1.92907 0.00000 0.00000 -0.00002 -0.00002 1.92905 A6 1.57365 0.00000 0.00001 0.00000 0.00000 1.57365 A7 1.91716 0.00000 0.00000 0.00002 0.00002 1.91718 A8 2.12042 0.00000 -0.00001 0.00000 -0.00001 2.12041 A9 1.91712 0.00000 0.00000 0.00002 0.00002 1.91714 A10 1.92907 0.00000 0.00000 -0.00002 -0.00002 1.92905 A11 1.57365 0.00000 0.00001 0.00000 0.00000 1.57366 A12 1.92903 0.00000 0.00000 -0.00002 -0.00002 1.92901 A13 1.56793 0.00000 -0.00001 0.00000 0.00000 1.56793 A14 1.56795 0.00000 -0.00001 0.00000 0.00000 1.56794 D1 -1.94107 0.00000 -0.00001 -0.00002 -0.00003 -1.94110 D2 1.95580 0.00000 0.00000 -0.00003 -0.00003 1.95578 D3 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D4 1.94102 0.00000 0.00001 0.00003 0.00003 1.94105 D5 -1.95577 0.00000 0.00000 0.00003 0.00003 -1.95574 D6 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D7 -1.94118 0.00000 -0.00001 -0.00002 -0.00003 -1.94120 D8 1.95562 0.00000 0.00000 -0.00002 -0.00002 1.95560 D9 -0.00007 0.00000 0.00000 0.00000 0.00000 -0.00007 D10 1.94121 0.00000 0.00001 0.00002 0.00003 1.94124 D11 0.00007 0.00000 0.00000 0.00000 0.00000 0.00007 D12 -1.95566 0.00000 0.00000 0.00002 0.00002 -1.95564 Item Value Threshold Converged? Maximum Force 0.000005 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000056 0.001800 YES RMS Displacement 0.000024 0.001200 YES Predicted change in Energy=-6.557639D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.0938 -DE/DX = 0.0 ! ! R2 R(1,5) 2.2746 -DE/DX = 0.0 ! ! R3 R(1,6) 2.2981 -DE/DX = 0.0 ! ! R4 R(1,8) 2.298 -DE/DX = 0.0 ! ! R5 R(2,4) 2.0938 -DE/DX = 0.0 ! ! R6 R(2,6) 2.298 -DE/DX = 0.0 ! ! R7 R(2,7) 2.2746 -DE/DX = 0.0 ! ! R8 R(2,8) 2.2981 -DE/DX = 0.0 ! ! A1 A(3,1,5) 121.4912 -DE/DX = 0.0 ! ! A2 A(3,1,6) 109.8423 -DE/DX = 0.0 ! ! A3 A(3,1,8) 109.8451 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.5254 -DE/DX = 0.0 ! ! A5 A(5,1,8) 110.5275 -DE/DX = 0.0 ! ! A6 A(6,1,8) 90.1633 -DE/DX = 0.0 ! ! A7 A(4,2,6) 109.845 -DE/DX = 0.0 ! ! A8 A(4,2,7) 121.491 -DE/DX = 0.0 ! ! A9 A(4,2,8) 109.8426 -DE/DX = 0.0 ! ! A10 A(6,2,7) 110.5275 -DE/DX = 0.0 ! ! A11 A(6,2,8) 90.1638 -DE/DX = 0.0 ! ! A12 A(7,2,8) 110.5252 -DE/DX = 0.0 ! ! A13 A(1,6,2) 89.836 -DE/DX = 0.0 ! ! A14 A(1,8,2) 89.8369 -DE/DX = 0.0 ! ! D1 D(3,1,6,2) -111.2149 -DE/DX = 0.0 ! ! D2 D(5,1,6,2) 112.0591 -DE/DX = 0.0 ! ! D3 D(8,1,6,2) 0.0042 -DE/DX = 0.0 ! ! D4 D(3,1,8,2) 111.2123 -DE/DX = 0.0 ! ! D5 D(5,1,8,2) -112.0571 -DE/DX = 0.0 ! ! D6 D(6,1,8,2) -0.0042 -DE/DX = 0.0 ! ! D7 D(4,2,6,1) -111.2211 -DE/DX = 0.0 ! ! D8 D(7,2,6,1) 112.0487 -DE/DX = 0.0 ! ! D9 D(8,2,6,1) -0.0042 -DE/DX = 0.0 ! ! D10 D(4,2,8,1) 111.2233 -DE/DX = 0.0 ! ! D11 D(6,2,8,1) 0.0042 -DE/DX = 0.0 ! ! D12 D(7,2,8,1) -112.0509 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.884180 0.055806 0.214616 2 13 0 3.178850 2.350709 0.224320 3 17 0 0.168585 -0.659745 2.047602 4 17 0 3.894587 3.066396 -1.608558 5 35 0 0.089796 -0.739026 -1.763041 6 17 0 3.182313 0.052683 0.219535 7 35 0 3.973079 3.145405 2.202095 8 17 0 0.880742 2.353824 0.219234 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245333 0.000000 3 Cl 2.093783 4.631294 0.000000 4 Cl 4.631433 2.093784 6.413636 0.000000 5 Br 2.274627 4.799825 3.812282 5.383451 0.000000 6 Cl 2.298141 2.298034 3.596100 3.596071 3.757801 7 Br 4.799687 2.274628 5.383048 3.812279 6.774289 8 Cl 2.298026 2.298116 3.596067 3.596088 3.757756 6 7 8 6 Cl 0.000000 7 Br 3.757763 0.000000 8 Cl 3.254609 3.757777 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 1.503955 -0.609175 -0.000042 2 13 0 -1.503981 0.609227 0.000042 3 17 0 1.747523 -2.688742 0.000023 4 17 0 -1.747773 2.688769 -0.000018 5 35 0 3.292185 0.796585 0.000001 6 17 0 -0.000012 0.000119 1.627316 7 35 0 -3.292066 -0.796720 -0.000014 8 17 0 0.000037 0.000092 -1.627293 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6238437 0.2263810 0.1891300 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.59185-101.59183-101.53721-101.53720 -56.16347 Alpha occ. eigenvalues -- -56.16345 -9.52758 -9.52752 -9.47097 -9.47096 Alpha occ. eigenvalues -- -7.28555 -7.28553 -7.28467 -7.28466 -7.28124 Alpha occ. eigenvalues -- -7.28121 -7.23059 -7.23059 -7.22593 -7.22593 Alpha occ. eigenvalues -- -7.22572 -7.22571 -4.25131 -4.25130 -2.80530 Alpha occ. eigenvalues -- -2.80530 -2.80451 -2.80448 -2.80280 -2.80279 Alpha occ. eigenvalues -- -0.91068 -0.88778 -0.83727 -0.83553 -0.78031 Alpha occ. eigenvalues -- -0.77930 -0.51124 -0.50848 -0.46395 -0.43352 Alpha occ. eigenvalues -- -0.42997 -0.41238 -0.40893 -0.40143 -0.38860 Alpha occ. eigenvalues -- -0.37179 -0.35663 -0.35271 -0.34931 -0.34823 Alpha occ. eigenvalues -- -0.32584 -0.32054 -0.32036 -0.31845 Alpha virt. eigenvalues -- -0.06385 -0.04768 -0.03206 0.01408 0.01971 Alpha virt. eigenvalues -- 0.02806 0.03035 0.05056 0.08428 0.11544 Alpha virt. eigenvalues -- 0.13242 0.14618 0.15181 0.16957 0.18324 Alpha virt. eigenvalues -- 0.19617 0.27902 0.32943 0.33017 0.33246 Alpha virt. eigenvalues -- 0.33674 0.35194 0.37258 0.37423 0.37830 Alpha virt. eigenvalues -- 0.41233 0.43375 0.44135 0.47425 0.47873 Alpha virt. eigenvalues -- 0.49369 0.52523 0.53268 0.53314 0.53585 Alpha virt. eigenvalues -- 0.54344 0.55200 0.55377 0.58853 0.61792 Alpha virt. eigenvalues -- 0.61941 0.63476 0.63954 0.64568 0.64677 Alpha virt. eigenvalues -- 0.67047 0.68884 0.74317 0.79833 0.80541 Alpha virt. eigenvalues -- 0.81851 0.84457 0.84683 0.84805 0.85501 Alpha virt. eigenvalues -- 0.85655 0.86736 0.89814 0.95096 0.95469 Alpha virt. eigenvalues -- 0.96896 0.97993 1.05161 1.06564 1.09200 Alpha virt. eigenvalues -- 1.14466 1.25526 1.25847 19.29769 19.40994 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.291021 -0.044004 0.419847 -0.004646 0.448375 0.199151 2 Al -0.044004 11.291022 -0.004646 0.419848 -0.001672 0.199193 3 Cl 0.419847 -0.004646 16.823165 -0.000003 -0.017330 -0.018515 4 Cl -0.004646 0.419848 -0.000003 16.823166 0.000001 -0.018517 5 Br 0.448375 -0.001672 -0.017330 0.000001 6.756360 -0.017999 6 Cl 0.199151 0.199193 -0.018515 -0.018517 -0.017999 16.883730 7 Br -0.001671 0.448373 0.000001 -0.017330 -0.000003 -0.018001 8 Cl 0.199194 0.199157 -0.018517 -0.018516 -0.018001 -0.050041 7 8 1 Al -0.001671 0.199194 2 Al 0.448373 0.199157 3 Cl 0.000001 -0.018517 4 Cl -0.017330 -0.018516 5 Br -0.000003 -0.018001 6 Cl -0.018001 -0.050041 7 Br 6.756366 -0.018000 8 Cl -0.018000 16.883710 Mulliken charges: 1 1 Al 0.492733 2 Al 0.492728 3 Cl -0.184003 4 Cl -0.184004 5 Br -0.149731 6 Cl -0.159002 7 Br -0.149735 8 Cl -0.158987 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492733 2 Al 0.492728 3 Cl -0.184003 4 Cl -0.184004 5 Br -0.149731 6 Cl -0.159002 7 Br -0.149735 8 Cl -0.158987 Electronic spatial extent (au): = 2636.8318 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0001 Z= -0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.9629 YY= -114.5757 ZZ= -102.9046 XY= 0.3469 XZ= -0.0004 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4818 YY= -3.0946 ZZ= 8.5765 XY= 0.3469 XZ= -0.0004 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0043 YYY= -0.0054 ZZZ= -0.0008 XYY= 0.0025 XXY= -0.0021 XXZ= -0.0001 XZZ= 0.0014 YZZ= -0.0013 YYZ= -0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3051.9555 YYYY= -1434.0172 ZZZZ= -521.3807 XXXY= 194.1653 XXXZ= 0.0007 YYYX= 216.1925 YYYZ= -0.0003 ZZZX= 0.0017 ZZZY= 0.0005 XXYY= -743.5481 XXZZ= -568.9877 YYZZ= -325.7469 XXYZ= 0.0017 YYXZ= 0.0007 ZZXY= 54.2076 N-N= 8.239693369603D+02 E-N=-7.231366607237D+03 KE= 2.329924571548D+03 1\1\GINC-CX1-29-9-4\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\06-Mar-2014\ 0\\# opt b3lyp/gen geom=connectivity gfinput pseudo=read\\Isomer 5 Opt imisation\\0,1\Al,0.8841797822,0.0558055914,0.2146160173\Al,3.17884955 88,2.350708953,0.2243202331\Cl,0.1685854032,-0.6597453498,2.0476020788 \Cl,3.894587374,3.0663962454,-1.6085575209\Br,0.0897961307,-0.73902605 45,-1.7630406454\Cl,3.1823132049,0.052682999,0.2195351122\Br,3.9730791 093,3.1454047971,2.2020947148\Cl,0.8807415571,2.3538239184,0.21923418\ \Version=ES64L-G09RevD.01\State=1-A\HF=-2352.4162986\RMSD=1.623e-09\RM SF=4.226e-06\Dipole=-0.0000401,-0.000002,-0.0000684\Quadrupole=1.18821 3,1.1858245,-2.3740374,-5.18938,-0.3085947,-0.3097588\PG=C01 [X(Al2Br2 Cl4)]\\@ THE WORLD OF CHEMICAL REACTIONS IS LIKE A STAGE, ON WHICH SCENE AFTER SCENE IS CEASELESSLY PLAYED. THE ACTORS ON IT ARE THE ELEMENTS. -- CLEMENS WINKLER BER. 30,13(1897) (DISCOVERER OF GERMANIUM, FEB 6, 1886) Job cpu time: 0 days 0 hours 8 minutes 30.9 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 6 17:10:36 2014.