Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/66430/Gau-19460.inp -scrdir=/home/scan-user-1/run/66430/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 19461. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 21-Nov-2012 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2967006.cx1b/rwf ----------------------------------------------------- # opt b3lyp/gen geom=connectivity pseudo=read gfinput ----------------------------------------------------- 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=15/3(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=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: Al -4.81611 1.18073 -0.2774 Al -1.66218 2.21687 -0.03424 Br -3.89066 3.23019 -0.13666 Br -2.65906 0.09985 -0.08964 Cl -0.44919 2.63701 1.80145 Cl -0.28295 2.51745 -1.77348 Cl -6.04781 0.71143 1.53375 Cl -5.72818 0.8984 -2.30373 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2531 estimate D2E/DX2 ! ! R2 R(1,4) 2.42 estimate D2E/DX2 ! ! R3 R(1,7) 2.24 estimate D2E/DX2 ! ! R4 R(1,8) 2.24 estimate D2E/DX2 ! ! R5 R(2,3) 2.4502 estimate D2E/DX2 ! ! R6 R(2,4) 2.3406 estimate D2E/DX2 ! ! R7 R(2,5) 2.24 estimate D2E/DX2 ! ! R8 R(2,6) 2.24 estimate D2E/DX2 ! ! A1 A(3,1,4) 92.0241 estimate D2E/DX2 ! ! A2 A(3,1,7) 111.4641 estimate D2E/DX2 ! ! A3 A(3,1,8) 109.7795 estimate D2E/DX2 ! ! A4 A(4,1,7) 109.5 estimate D2E/DX2 ! ! A5 A(4,1,8) 112.137 estimate D2E/DX2 ! ! A6 A(7,1,8) 118.7588 estimate D2E/DX2 ! ! A7 A(3,2,4) 89.1809 estimate D2E/DX2 ! ! A8 A(3,2,5) 116.6924 estimate D2E/DX2 ! ! A9 A(3,2,6) 118.1685 estimate D2E/DX2 ! ! A10 A(4,2,5) 114.8137 estimate D2E/DX2 ! ! A11 A(4,2,6) 111.4215 estimate D2E/DX2 ! ! A12 A(5,2,6) 106.1233 estimate D2E/DX2 ! ! A13 A(1,3,2) 90.0 estimate D2E/DX2 ! ! A14 A(1,4,2) 88.7097 estimate D2E/DX2 ! ! D1 D(4,1,3,2) 2.1882 estimate D2E/DX2 ! ! D2 D(7,1,3,2) 114.0767 estimate D2E/DX2 ! ! D3 D(8,1,3,2) -112.2309 estimate D2E/DX2 ! ! D4 D(3,1,4,2) -2.2912 estimate D2E/DX2 ! ! D5 D(7,1,4,2) -115.9282 estimate D2E/DX2 ! ! D6 D(8,1,4,2) 110.0385 estimate D2E/DX2 ! ! D7 D(4,2,3,1) -2.2612 estimate D2E/DX2 ! ! D8 D(5,2,3,1) -119.8154 estimate D2E/DX2 ! ! D9 D(6,2,3,1) 111.7352 estimate D2E/DX2 ! ! D10 D(3,2,4,1) 2.1058 estimate D2E/DX2 ! ! D11 D(5,2,4,1) 121.3367 estimate D2E/DX2 ! ! D12 D(6,2,4,1) -117.9961 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 -4.816106 1.180735 -0.277401 2 13 0 -1.662185 2.216874 -0.034238 3 35 0 -3.890664 3.230189 -0.136656 4 35 0 -2.659062 0.099850 -0.089639 5 17 0 -0.449193 2.637010 1.801447 6 17 0 -0.282948 2.517448 -1.773480 7 17 0 -6.047806 0.711430 1.533751 8 17 0 -5.728182 0.898401 -2.303729 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.328653 0.000000 3 Br 2.253112 2.450188 0.000000 4 Br 2.420001 2.340646 3.364235 0.000000 5 Cl 5.050967 2.240000 3.993974 3.859652 0.000000 6 Cl 4.957275 2.240000 4.025271 3.784973 3.580786 7 Cl 2.240000 4.894754 3.713174 3.806968 5.926549 8 Cl 2.240000 4.839555 3.675583 3.867734 6.909627 6 7 8 6 Cl 0.000000 7 Cl 6.887166 0.000000 8 Cl 5.705528 3.855304 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 -1.688778 0.009589 -0.030711 2 13 0 1.637942 -0.001982 0.082129 3 35 0 -0.220951 -0.050481 1.677619 4 35 0 0.088829 -0.032588 -1.672276 5 17 0 3.045486 -1.744015 0.123862 6 17 0 2.920895 1.832752 0.008773 7 17 0 -2.872450 -1.887629 -0.161431 8 17 0 -2.783040 1.964098 -0.021524 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5445492 0.2838672 0.2777602 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 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 4 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 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 17 No pseudopotential on this center. 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 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 **** 4 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 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 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 **** 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 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 730.3141927955 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 670 LenP2D= 3940. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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 of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=37523836. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.36844098 A.U. after 12 cycles Convg = 0.8408D-08 -V/T = 2.0098 ********************************************************************** 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 -- -101.53459-101.53444-101.53187-101.53053 -56.18196 Alpha occ. eigenvalues -- -56.17704 -9.46609 -9.46596 -9.46341 -9.46210 Alpha occ. eigenvalues -- -7.22628 -7.22614 -7.22368 -7.22236 -7.22104 Alpha occ. eigenvalues -- -7.22090 -7.22086 -7.22075 -7.21842 -7.21803 Alpha occ. eigenvalues -- -7.21712 -7.21673 -4.26824 -4.26516 -2.82277 Alpha occ. eigenvalues -- -2.82110 -2.81967 -2.81944 -2.81855 -2.81581 Alpha occ. eigenvalues -- -0.89288 -0.85975 -0.82405 -0.82132 -0.81756 Alpha occ. eigenvalues -- -0.81243 -0.52128 -0.50886 -0.46371 -0.43126 Alpha occ. eigenvalues -- -0.42545 -0.40508 -0.40052 -0.39469 -0.38846 Alpha occ. eigenvalues -- -0.37263 -0.34837 -0.34741 -0.34494 -0.34059 Alpha occ. eigenvalues -- -0.33756 -0.33223 -0.33209 -0.32370 Alpha virt. eigenvalues -- -0.09701 -0.07747 -0.03821 -0.00487 0.00440 Alpha virt. eigenvalues -- 0.01577 0.01848 0.02977 0.08072 0.11346 Alpha virt. eigenvalues -- 0.12943 0.13333 0.14776 0.16568 0.17014 Alpha virt. eigenvalues -- 0.19079 0.30518 0.33303 0.33500 0.34026 Alpha virt. eigenvalues -- 0.34486 0.34694 0.36858 0.39454 0.41424 Alpha virt. eigenvalues -- 0.43291 0.44289 0.45491 0.47232 0.47696 Alpha virt. eigenvalues -- 0.48779 0.50533 0.50719 0.52585 0.53323 Alpha virt. eigenvalues -- 0.53919 0.54309 0.57063 0.58105 0.59622 Alpha virt. eigenvalues -- 0.60129 0.60898 0.62960 0.63591 0.65373 Alpha virt. eigenvalues -- 0.66103 0.68391 0.78707 0.85950 0.85969 Alpha virt. eigenvalues -- 0.86152 0.86258 0.86280 0.86438 0.86487 Alpha virt. eigenvalues -- 0.86819 0.87594 0.88152 0.90254 0.90638 Alpha virt. eigenvalues -- 0.91271 0.92587 0.94770 0.98914 1.11889 Alpha virt. eigenvalues -- 1.13976 1.19139 1.20690 19.26079 19.90634 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.334463 -0.058719 0.259137 0.217133 -0.005530 -0.005978 2 Al -0.058719 11.338690 0.209911 0.244959 0.373816 0.374485 3 Br 0.259137 0.209911 6.639281 -0.068338 -0.009700 -0.008935 4 Br 0.217133 0.244959 -0.068338 6.673929 -0.012890 -0.015848 5 Cl -0.005530 0.373816 -0.009700 -0.012890 16.938303 -0.026810 6 Cl -0.005978 0.374485 -0.008935 -0.015848 -0.026810 16.941614 7 Cl 0.374817 -0.005605 -0.018168 -0.015751 0.000020 -0.000001 8 Cl 0.374772 -0.005686 -0.020142 -0.013496 -0.000001 0.000033 7 8 1 Al 0.374817 0.374772 2 Al -0.005605 -0.005686 3 Br -0.018168 -0.020142 4 Br -0.015751 -0.013496 5 Cl 0.000020 -0.000001 6 Cl -0.000001 0.000033 7 Cl 16.943482 -0.013619 8 Cl -0.013619 16.942503 Mulliken atomic charges: 1 1 Al 0.509904 2 Al 0.528149 3 Br 0.016953 4 Br -0.009698 5 Cl -0.257208 6 Cl -0.258561 7 Cl -0.265174 8 Cl -0.264364 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.509904 2 Al 0.528149 3 Br 0.016953 4 Br -0.009698 5 Cl -0.257208 6 Cl -0.258561 7 Cl -0.265174 8 Cl -0.264364 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 3550.2324 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.4526 Y= -0.1902 Z= 0.3794 Tot= 0.6204 Quadrupole moment (field-independent basis, Debye-Ang): XX= -126.9268 YY= -117.8303 ZZ= -101.4959 XY= -0.1702 XZ= -0.4532 YZ= -0.0700 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.5091 YY= -2.4126 ZZ= 13.9217 XY= -0.1702 XZ= -0.4532 YZ= -0.0700 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -11.6728 YYY= -4.0435 ZZZ= 1.0367 XYY= 0.1268 XXY= -0.6664 XXZ= 0.6035 XZZ= -1.6290 YZZ= -1.0465 YYZ= 0.0746 XYZ= 1.1542 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3375.0006 YYYY= -1224.8056 ZZZZ= -620.5696 XXXY= -0.5550 XXXZ= -31.0423 YYYX= 0.4268 YYYZ= -0.9651 ZZZX= -17.6507 ZZZY= -1.2524 XXYY= -793.1370 XXZZ= -618.9560 YYZZ= -313.1365 XXYZ= -0.7140 YYXZ= -9.6171 ZZXY= 0.0445 N-N= 7.303141927955D+02 E-N=-7.044600049094D+03 KE= 2.329457020809D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 670 LenP2D= 3940. 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 -0.058254425 -0.042402543 -0.006209688 2 13 0.061275086 0.022014906 0.002177201 3 35 0.011924457 0.048313174 0.002500013 4 35 0.002399889 -0.027815128 0.000317443 5 17 -0.024956491 -0.006168021 -0.024027661 6 17 -0.026656387 -0.003577302 0.021874558 7 17 0.019411149 0.006691914 -0.028143048 8 17 0.014856722 0.002943001 0.031511182 ------------------------------------------------------------------- Cartesian Forces: Max 0.061275086 RMS 0.027089584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043032008 RMS 0.015367970 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 --- 0.00875 0.08059 0.09530 0.09686 0.10332 Eigenvalues --- 0.12514 0.13731 0.14154 0.14433 0.14551 Eigenvalues --- 0.15827 0.16194 0.17088 0.17088 0.17088 Eigenvalues --- 0.17088 0.17463 0.25000 RFO step: Lambda=-4.15814008D-02 EMin= 8.74707802D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.640 Iteration 1 RMS(Cart)= 0.04391158 RMS(Int)= 0.00048205 Iteration 2 RMS(Cart)= 0.00063705 RMS(Int)= 0.00009842 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00009842 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.25776 0.04303 0.00000 0.16682 0.16685 4.42462 R2 4.57314 0.01126 0.00000 0.05417 0.05417 4.62731 R3 4.23299 -0.03483 0.00000 -0.10494 -0.10494 4.12804 R4 4.23299 -0.03492 0.00000 -0.10522 -0.10522 4.12777 R5 4.63018 0.00627 0.00000 0.03679 0.03679 4.66697 R6 4.42318 0.02108 0.00000 0.10010 0.10007 4.52325 R7 4.23299 -0.03436 0.00000 -0.10352 -0.10352 4.12947 R8 4.23299 -0.03388 0.00000 -0.10207 -0.10207 4.13092 A1 1.60612 0.00413 0.00000 0.00492 0.00495 1.61108 A2 1.94541 0.00029 0.00000 0.00311 0.00308 1.94850 A3 1.91601 0.00138 0.00000 0.00703 0.00703 1.92305 A4 1.91114 -0.00187 0.00000 -0.00395 -0.00398 1.90716 A5 1.95716 -0.00336 0.00000 -0.00968 -0.00972 1.94744 A6 2.07273 0.00026 0.00000 -0.00027 -0.00034 2.07240 A7 1.55650 0.00992 0.00000 0.02367 0.02372 1.58022 A8 2.03667 -0.01022 0.00000 -0.02928 -0.02932 2.00735 A9 2.06243 -0.01046 0.00000 -0.03057 -0.03069 2.03174 A10 2.00388 -0.00373 0.00000 -0.00786 -0.00776 1.99612 A11 1.94467 -0.00225 0.00000 -0.00101 -0.00082 1.94386 A12 1.85220 0.01454 0.00000 0.03952 0.03929 1.89149 A13 1.57080 -0.00889 0.00000 -0.01958 -0.01954 1.55125 A14 1.54828 -0.00516 0.00000 -0.00892 -0.00904 1.53923 D1 0.03819 0.00002 0.00000 -0.00105 -0.00106 0.03713 D2 1.99101 -0.00015 0.00000 -0.00260 -0.00261 1.98840 D3 -1.95880 0.00169 0.00000 0.00598 0.00597 -1.95283 D4 -0.03999 0.00011 0.00000 0.00167 0.00167 -0.03832 D5 -2.02333 -0.00150 0.00000 -0.00289 -0.00287 -2.02619 D6 1.92053 0.00280 0.00000 0.00965 0.00960 1.93013 D7 -0.03947 0.00008 0.00000 0.00153 0.00151 -0.03796 D8 -2.09117 0.00131 0.00000 0.00450 0.00473 -2.08645 D9 1.95015 0.00089 0.00000 0.00727 0.00694 1.95709 D10 0.03675 0.00021 0.00000 -0.00041 -0.00045 0.03630 D11 2.11772 -0.00704 0.00000 -0.02299 -0.02308 2.09465 D12 -2.05942 0.00772 0.00000 0.02273 0.02273 -2.03669 Item Value Threshold Converged? Maximum Force 0.043032 0.000450 NO RMS Force 0.015368 0.000300 NO Maximum Displacement 0.125263 0.001800 NO RMS Displacement 0.043960 0.001200 NO Predicted change in Energy=-1.999504D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.828897 1.172377 -0.278486 2 13 0 -1.634831 2.218172 -0.034291 3 35 0 -3.854379 3.296475 -0.134588 4 35 0 -2.658026 0.055051 -0.091719 5 17 0 -0.490526 2.626398 1.782052 6 17 0 -0.325465 2.526173 -1.757437 7 17 0 -6.029356 0.715419 1.488427 8 17 0 -5.714668 0.881871 -2.253903 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.369774 0.000000 3 Br 2.341406 2.469654 0.000000 4 Br 2.448668 2.393599 3.455420 0.000000 5 Cl 5.018112 2.185219 3.929124 3.849792 0.000000 6 Cl 4.929600 2.185987 3.959828 3.784429 3.544753 7 Cl 2.184467 4.887616 3.745205 3.781376 5.866574 8 Cl 2.184321 4.832954 3.712477 3.834283 6.828174 6 7 8 6 Cl 0.000000 7 Cl 6.807998 0.000000 8 Cl 5.656298 3.759225 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 -1.708048 0.009390 -0.015428 2 13 0 1.660997 -0.000693 0.053947 3 35 0 -0.150572 -0.072517 1.730924 4 35 0 0.051784 -0.008446 -1.717970 5 17 0 2.998852 -1.728470 0.064501 6 17 0 2.879283 1.813932 0.015838 7 17 0 -2.862646 -1.839934 -0.152544 8 17 0 -2.776121 1.914510 0.016078 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5393967 0.2836072 0.2829397 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 736.7117920671 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 671 LenP2D= 3957. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=37523836. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.39002027 A.U. after 11 cycles Convg = 0.4598D-08 -V/T = 2.0098 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 671 LenP2D= 3957. 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 -0.037473487 -0.023759310 -0.003722254 2 13 0.042133378 0.014036909 0.001361515 3 35 0.007123937 0.023722741 0.001237297 4 35 0.001299134 -0.014144480 0.000155225 5 17 -0.018187873 -0.004670619 -0.015865579 6 17 -0.019408352 -0.002870720 0.014389580 7 17 0.013756131 0.005115364 -0.019208854 8 17 0.010757133 0.002570115 0.021653070 ------------------------------------------------------------------- Cartesian Forces: Max 0.042133378 RMS 0.017254746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.024283496 RMS 0.009959253 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= -2.16D-02 DEPred=-2.00D-02 R= 1.08D+00 SS= 1.41D+00 RLast= 3.02D-01 DXNew= 5.0454D-01 9.0625D-01 Trust test= 1.08D+00 RLast= 3.02D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.532 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.77308. Iteration 1 RMS(Cart)= 0.07438299 RMS(Int)= 0.01606965 Iteration 2 RMS(Cart)= 0.01472703 RMS(Int)= 0.00049692 Iteration 3 RMS(Cart)= 0.00005152 RMS(Int)= 0.00049324 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00049324 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.42462 0.02153 0.29584 0.00000 0.29600 4.72062 R2 4.62731 0.00626 0.09605 0.00000 0.09605 4.72336 R3 4.12804 -0.02417 -0.18607 0.00000 -0.18607 3.94197 R4 4.12777 -0.02428 -0.18656 0.00000 -0.18656 3.94121 R5 4.66697 0.00236 0.06522 0.00000 0.06522 4.73219 R6 4.52325 0.01080 0.17743 0.00000 0.17727 4.70052 R7 4.12947 -0.02358 -0.18355 0.00000 -0.18355 3.94591 R8 4.13092 -0.02337 -0.18098 0.00000 -0.18098 3.94994 A1 1.61108 0.00166 0.00878 0.00000 0.00893 1.62001 A2 1.94850 -0.00046 0.00547 0.00000 0.00536 1.95386 A3 1.92305 0.00050 0.01247 0.00000 0.01250 1.93554 A4 1.90716 -0.00081 -0.00706 0.00000 -0.00719 1.89997 A5 1.94744 -0.00223 -0.01724 0.00000 -0.01745 1.92999 A6 2.07240 0.00130 -0.00060 0.00000 -0.00092 2.07148 A7 1.58022 0.00487 0.04206 0.00000 0.04229 1.62251 A8 2.00735 -0.00751 -0.05199 0.00000 -0.05218 1.95517 A9 2.03174 -0.00813 -0.05442 0.00000 -0.05498 1.97676 A10 1.99612 -0.00310 -0.01375 0.00000 -0.01329 1.98283 A11 1.94386 -0.00167 -0.00145 0.00000 -0.00055 1.94330 A12 1.89149 0.01309 0.06966 0.00000 0.06841 1.95990 A13 1.55125 -0.00398 -0.03465 0.00000 -0.03445 1.51680 A14 1.53923 -0.00255 -0.01603 0.00000 -0.01661 1.52262 D1 0.03713 -0.00001 -0.00188 0.00000 -0.00194 0.03519 D2 1.98840 -0.00025 -0.00463 0.00000 -0.00471 1.98369 D3 -1.95283 0.00162 0.01059 0.00000 0.01057 -1.94226 D4 -0.03832 0.00008 0.00295 0.00000 0.00291 -0.03542 D5 -2.02619 0.00007 -0.00508 0.00000 -0.00496 -2.03116 D6 1.93013 0.00090 0.01702 0.00000 0.01675 1.94688 D7 -0.03796 0.00005 0.00268 0.00000 0.00259 -0.03537 D8 -2.08645 0.00287 0.00838 0.00000 0.00959 -2.07686 D9 1.95709 -0.00109 0.01230 0.00000 0.01061 1.96769 D10 0.03630 0.00008 -0.00079 0.00000 -0.00097 0.03533 D11 2.09465 -0.00663 -0.04092 0.00000 -0.04137 2.05328 D12 -2.03669 0.00718 0.04030 0.00000 0.04031 -1.99638 Item Value Threshold Converged? Maximum Force 0.024283 0.000450 NO RMS Force 0.009959 0.000300 NO Maximum Displacement 0.219664 0.001800 NO RMS Displacement 0.078208 0.001200 NO Predicted change in Energy=-1.375545D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.851427 1.157225 -0.280374 2 13 0 -1.588492 2.219637 -0.034649 3 35 0 -3.788057 3.412716 -0.131266 4 35 0 -2.657286 -0.025614 -0.095667 5 17 0 -0.563479 2.609832 1.742204 6 17 0 -0.399547 2.542342 -1.723222 7 17 0 -5.996404 0.721903 1.408094 8 17 0 -5.691454 0.853894 -2.165065 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.440326 0.000000 3 Br 2.498045 2.504169 0.000000 4 Br 2.499496 2.487407 3.619672 0.000000 5 Cl 4.958567 2.088088 3.814763 3.835019 0.000000 6 Cl 4.880532 2.090216 3.843680 3.786914 3.469958 7 Cl 2.086002 4.873850 3.806166 3.737618 5.761300 8 Cl 2.085597 4.820604 3.782437 3.776522 6.681781 6 7 8 6 Cl 0.000000 7 Cl 6.666630 0.000000 8 Cl 5.572285 3.588577 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 -1.741843 -0.021023 0.009303 2 13 0 1.698372 0.005994 0.003168 3 35 0 -0.011921 -1.823131 0.011003 4 35 0 -0.027297 1.795199 -0.086337 5 17 0 2.915533 -0.067408 -1.691896 6 17 0 2.807461 0.106588 1.772012 7 17 0 -2.844968 -0.000878 -1.761040 8 17 0 -2.764041 0.030699 1.826485 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5303860 0.2940976 0.2807537 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 749.3518701496 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 676 LenP2D= 3975. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=37523836. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40390698 A.U. after 13 cycles Convg = 0.5777D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 676 LenP2D= 3975. 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 0.000149897 -0.000974686 0.000432757 2 13 0.004373841 0.001476492 -0.000449633 3 35 0.001989449 -0.004586842 -0.000150221 4 35 -0.000439348 0.003967509 -0.000079946 5 17 -0.003180670 -0.000937300 0.005959996 6 17 -0.002933094 -0.000462646 -0.005701252 7 17 -0.000465597 0.000919681 0.003359601 8 17 0.000505521 0.000597792 -0.003371302 ------------------------------------------------------------------- Cartesian Forces: Max 0.005959996 RMS 0.002706464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.010889257 RMS 0.003293715 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. Eigenvalues --- 0.00901 0.08043 0.08808 0.09436 0.09570 Eigenvalues --- 0.11488 0.14393 0.14680 0.14697 0.14729 Eigenvalues --- 0.14776 0.16036 0.17010 0.17088 0.17088 Eigenvalues --- 0.17090 0.18494 0.24685 RFO step: Lambda=-2.08540581D-03 EMin= 9.00700672D-03 Quartic linear search produced a step of -0.06433. Iteration 1 RMS(Cart)= 0.03311249 RMS(Int)= 0.00062250 Iteration 2 RMS(Cart)= 0.00057584 RMS(Int)= 0.00016966 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00016966 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.72062 -0.00206 -0.01904 0.00618 -0.01290 4.70772 R2 4.72336 -0.00094 -0.00618 -0.00662 -0.01284 4.71052 R3 3.94197 0.00278 0.01197 -0.00248 0.00949 3.95146 R4 3.94121 0.00276 0.01200 -0.00269 0.00931 3.95052 R5 4.73219 -0.00291 -0.00420 -0.02320 -0.02736 4.70483 R6 4.70052 -0.00192 -0.01140 0.00101 -0.01037 4.69015 R7 3.94591 0.00334 0.01181 0.00084 0.01265 3.95856 R8 3.94994 0.00287 0.01164 -0.00150 0.01014 3.96008 A1 1.62001 -0.00245 -0.00057 -0.01493 -0.01562 1.60439 A2 1.95386 -0.00210 -0.00034 -0.01255 -0.01287 1.94099 A3 1.93554 -0.00140 -0.00080 -0.00810 -0.00898 1.92657 A4 1.89997 0.00106 0.00046 0.00683 0.00716 1.90713 A5 1.92999 -0.00019 0.00112 -0.00305 -0.00206 1.92793 A6 2.07148 0.00369 0.00006 0.02311 0.02310 2.09458 A7 1.62251 -0.00205 -0.00272 -0.01009 -0.01299 1.60952 A8 1.95517 -0.00282 0.00336 -0.02156 -0.01854 1.93662 A9 1.97676 -0.00383 0.00354 -0.02660 -0.02324 1.95352 A10 1.98283 -0.00315 0.00085 -0.02077 -0.02026 1.96257 A11 1.94330 -0.00190 0.00004 -0.01021 -0.01055 1.93276 A12 1.95990 0.01089 -0.00440 0.07100 0.06672 2.02663 A13 1.51680 0.00246 0.00222 0.01381 0.01617 1.53296 A14 1.52262 0.00205 0.00107 0.01159 0.01278 1.53540 D1 0.03519 -0.00007 0.00012 -0.00517 -0.00505 0.03014 D2 1.98369 -0.00046 0.00030 -0.00709 -0.00670 1.97699 D3 -1.94226 0.00151 -0.00068 0.00645 0.00570 -1.93656 D4 -0.03542 0.00008 -0.00019 0.00538 0.00519 -0.03023 D5 -2.03116 0.00310 0.00032 0.02339 0.02380 -2.00735 D6 1.94688 -0.00255 -0.00108 -0.01056 -0.01163 1.93525 D7 -0.03537 0.00006 -0.00017 0.00524 0.00509 -0.03028 D8 -2.07686 0.00529 -0.00062 0.03885 0.03789 -2.03897 D9 1.96769 -0.00406 -0.00068 -0.01798 -0.01827 1.94943 D10 0.03533 -0.00007 0.00006 -0.00514 -0.00508 0.03026 D11 2.05328 -0.00513 0.00266 -0.04005 -0.03706 2.01622 D12 -1.99638 0.00558 -0.00259 0.03143 0.02867 -1.96771 Item Value Threshold Converged? Maximum Force 0.010889 0.000450 NO RMS Force 0.003294 0.000300 NO Maximum Displacement 0.087418 0.001800 NO RMS Displacement 0.033144 0.001200 NO Predicted change in Energy=-1.116006D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.847153 1.148941 -0.279404 2 13 0 -1.572185 2.221894 -0.036687 3 35 0 -3.768454 3.390073 -0.138278 4 35 0 -2.649094 -0.013259 -0.102240 5 17 0 -0.609739 2.592869 1.786548 6 17 0 -0.432062 2.547242 -1.764614 7 17 0 -5.980703 0.745899 1.430860 8 17 0 -5.676756 0.858276 -2.176127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.454788 0.000000 3 Br 2.491221 2.489691 0.000000 4 Br 2.492701 2.481922 3.582867 0.000000 5 Cl 4.930392 2.094782 3.783909 3.810301 0.000000 6 Cl 4.863551 2.095582 3.806160 3.772915 3.555897 7 Cl 2.091023 4.875170 3.787861 3.745174 5.690788 8 Cl 2.090523 4.825366 3.768878 3.771911 6.662302 6 7 8 6 Cl 0.000000 7 Cl 6.651564 0.000000 8 Cl 5.525284 3.621514 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 -1.742352 -0.012910 0.007887 2 13 0 1.712375 0.007215 0.003826 3 35 0 -0.003333 -1.793947 0.107374 4 35 0 -0.017810 1.778114 -0.170290 5 17 0 2.866963 -0.156832 -1.736324 6 17 0 2.773922 0.181176 1.802248 7 17 0 -2.823471 -0.110171 -1.779318 8 17 0 -2.750963 0.122779 1.833969 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5280908 0.2953217 0.2859080 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 748.9946634482 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 676 LenP2D= 3976. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=37523836. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40556635 A.U. after 10 cycles Convg = 0.7233D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 676 LenP2D= 3976. 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 -0.000621023 -0.000781999 0.000274738 2 13 0.004567248 0.001655370 -0.000041514 3 35 0.000331384 -0.001401806 -0.000146324 4 35 -0.000029716 0.001014141 -0.000007442 5 17 -0.002501796 -0.001033688 0.001924181 6 17 -0.002405597 -0.000495355 -0.001978681 7 17 0.000112147 0.000706689 0.001315730 8 17 0.000547354 0.000336648 -0.001340687 ------------------------------------------------------------------- Cartesian Forces: Max 0.004567248 RMS 0.001489282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006061546 RMS 0.001676976 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 2 3 4 DE= -1.66D-03 DEPred=-1.12D-03 R= 1.49D+00 SS= 1.41D+00 RLast= 1.18D-01 DXNew= 8.4853D-01 3.5502D-01 Trust test= 1.49D+00 RLast= 1.18D-01 DXMaxT set to 5.05D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00898 0.06655 0.08153 0.09353 0.09715 Eigenvalues --- 0.09932 0.11562 0.14365 0.14445 0.14480 Eigenvalues --- 0.14510 0.16389 0.16814 0.17087 0.17088 Eigenvalues --- 0.17221 0.17666 0.24770 RFO step: Lambda=-2.33965727D-04 EMin= 8.97603586D-03 Quartic linear search produced a step of 1.01612. Iteration 1 RMS(Cart)= 0.04255416 RMS(Int)= 0.00117729 Iteration 2 RMS(Cart)= 0.00104501 RMS(Int)= 0.00038343 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00038343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70772 -0.00074 -0.01310 0.01213 -0.00105 4.70668 R2 4.71052 -0.00013 -0.01305 0.00864 -0.00450 4.70602 R3 3.95146 0.00088 0.00964 -0.00806 0.00158 3.95304 R4 3.95052 0.00095 0.00946 -0.00703 0.00243 3.95294 R5 4.70483 -0.00073 -0.02780 0.01523 -0.01248 4.69235 R6 4.69015 -0.00042 -0.01053 0.01385 0.00339 4.69354 R7 3.95856 0.00034 0.01285 -0.01746 -0.00461 3.95395 R8 3.96008 0.00025 0.01030 -0.01613 -0.00583 3.95425 A1 1.60439 -0.00067 -0.01587 0.00356 -0.01258 1.59181 A2 1.94099 -0.00136 -0.01307 -0.00554 -0.01855 1.92244 A3 1.92657 -0.00082 -0.00912 -0.00181 -0.01111 1.91546 A4 1.90713 0.00048 0.00728 0.00188 0.00887 1.91600 A5 1.92793 -0.00038 -0.00210 -0.00397 -0.00638 1.92155 A6 2.09458 0.00205 0.02347 0.00528 0.02855 2.12313 A7 1.60952 -0.00061 -0.01320 0.00173 -0.01187 1.59765 A8 1.93662 -0.00148 -0.01884 -0.00294 -0.02268 1.91395 A9 1.95352 -0.00222 -0.02361 -0.00738 -0.03144 1.92208 A10 1.96257 -0.00224 -0.02058 -0.01152 -0.03284 1.92973 A11 1.93276 -0.00124 -0.01072 -0.00362 -0.01512 1.91763 A12 2.02663 0.00606 0.06780 0.01899 0.08700 2.11362 A13 1.53296 0.00073 0.01643 -0.00294 0.01378 1.54674 A14 1.53540 0.00054 0.01298 -0.00195 0.01124 1.54663 D1 0.03014 -0.00005 -0.00513 -0.00645 -0.01162 0.01851 D2 1.97699 -0.00007 -0.00681 -0.00392 -0.01057 1.96642 D3 -1.93656 0.00080 0.00579 -0.00328 0.00236 -1.93421 D4 -0.03023 0.00005 0.00527 0.00646 0.01172 -0.01851 D5 -2.00735 0.00169 0.02419 0.01067 0.03508 -1.97227 D6 1.93525 -0.00120 -0.01182 0.00523 -0.00659 1.92867 D7 -0.03028 0.00004 0.00517 0.00652 0.01171 -0.01857 D8 -2.03897 0.00309 0.03850 0.01901 0.05683 -1.98214 D9 1.94943 -0.00208 -0.01856 0.00172 -0.01603 1.93340 D10 0.03026 -0.00005 -0.00516 -0.00649 -0.01169 0.01857 D11 2.01622 -0.00247 -0.03765 -0.01152 -0.04831 1.96791 D12 -1.96771 0.00290 0.02914 0.00159 0.03029 -1.93741 Item Value Threshold Converged? Maximum Force 0.006062 0.000450 NO RMS Force 0.001677 0.000300 NO Maximum Displacement 0.132334 0.001800 NO RMS Displacement 0.042437 0.001200 NO Predicted change in Energy=-6.611677D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.840322 1.139359 -0.277560 2 13 0 -1.549383 2.227843 -0.039693 3 35 0 -3.748776 3.374696 -0.154202 4 35 0 -2.634399 -0.005027 -0.116368 5 17 0 -0.679767 2.558482 1.834431 6 17 0 -0.473168 2.556655 -1.803833 7 17 0 -5.951120 0.783132 1.458846 8 17 0 -5.659212 0.856796 -2.181565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.474429 0.000000 3 Br 2.490667 2.483085 0.000000 4 Br 2.490320 2.483716 3.558903 0.000000 5 Cl 4.876949 2.092341 3.746956 3.767994 0.000000 6 Cl 4.838416 2.092497 3.757669 3.752422 3.644125 7 Cl 2.091859 4.869096 3.764100 3.755414 5.574953 8 Cl 2.091808 4.833021 3.754969 3.762616 6.619580 6 7 8 6 Cl 0.000000 7 Cl 6.618037 0.000000 8 Cl 5.470581 3.652838 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 -1.741228 0.003664 0.002420 2 13 0 1.733194 0.004009 -0.004945 3 35 0 0.005183 -0.140813 1.772334 4 35 0 -0.003066 0.102512 -1.778232 5 17 0 2.788735 -1.799560 -0.109176 6 17 0 2.734875 1.837425 0.112384 7 17 0 -2.786184 -1.803804 -0.127975 8 17 0 -2.735642 1.838927 0.138841 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5235576 0.2981613 0.2922396 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 749.9372721959 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3982. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=37523836. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40627602 A.U. after 12 cycles Convg = 0.6823D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3982. 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 0.000664119 0.000353087 0.000119156 2 13 0.000489080 0.000400367 0.000004480 3 35 -0.000965893 0.000675367 -0.000129754 4 35 -0.000023057 -0.001021573 0.000018147 5 17 0.000024840 -0.000302033 0.000601139 6 17 0.000041864 -0.000009176 -0.000573974 7 17 -0.000157111 0.000021670 0.000402348 8 17 -0.000073842 -0.000117710 -0.000441541 ------------------------------------------------------------------- Cartesian Forces: Max 0.001021573 RMS 0.000438540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000822382 RMS 0.000403435 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -7.10D-04 DEPred=-6.61D-04 R= 1.07D+00 SS= 1.41D+00 RLast= 1.46D-01 DXNew= 8.4853D-01 4.3808D-01 Trust test= 1.07D+00 RLast= 1.46D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00890 0.06072 0.08294 0.09247 0.09930 Eigenvalues --- 0.10318 0.11570 0.14059 0.14179 0.14281 Eigenvalues --- 0.14372 0.16747 0.16767 0.17088 0.17088 Eigenvalues --- 0.17274 0.17589 0.25045 RFO step: Lambda=-3.68155332D-05 EMin= 8.89921416D-03 Quartic linear search produced a step of 0.06551. Iteration 1 RMS(Cart)= 0.00754693 RMS(Int)= 0.00003252 Iteration 2 RMS(Cart)= 0.00002979 RMS(Int)= 0.00001523 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001523 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70668 -0.00006 -0.00007 -0.00008 -0.00015 4.70653 R2 4.70602 0.00009 -0.00029 0.00167 0.00137 4.70739 R3 3.95304 0.00041 0.00010 0.00233 0.00244 3.95548 R4 3.95294 0.00045 0.00016 0.00251 0.00267 3.95562 R5 4.69235 0.00081 -0.00082 0.01011 0.00929 4.70165 R6 4.69354 0.00056 0.00022 0.00583 0.00606 4.69960 R7 3.95395 0.00050 -0.00030 0.00312 0.00281 3.95677 R8 3.95425 0.00050 -0.00038 0.00310 0.00272 3.95697 A1 1.59181 0.00082 -0.00082 0.00433 0.00349 1.59530 A2 1.92244 -0.00033 -0.00122 -0.00165 -0.00286 1.91958 A3 1.91546 -0.00008 -0.00073 0.00019 -0.00054 1.91492 A4 1.91600 -0.00012 0.00058 -0.00008 0.00049 1.91649 A5 1.92155 -0.00034 -0.00042 -0.00207 -0.00250 1.91905 A6 2.12313 0.00020 0.00187 0.00031 0.00217 2.12530 A7 1.59765 0.00053 -0.00078 0.00121 0.00041 1.59807 A8 1.91395 0.00012 -0.00149 0.00167 0.00014 1.91409 A9 1.92208 -0.00024 -0.00206 -0.00087 -0.00294 1.91914 A10 1.92973 -0.00074 -0.00215 -0.00463 -0.00681 1.92292 A11 1.91763 -0.00029 -0.00099 -0.00116 -0.00218 1.91546 A12 2.11362 0.00059 0.00570 0.00318 0.00888 2.12251 A13 1.54674 -0.00069 0.00090 -0.00297 -0.00206 1.54469 A14 1.54663 -0.00067 0.00074 -0.00244 -0.00170 1.54493 D1 0.01851 -0.00001 -0.00076 -0.00361 -0.00438 0.01414 D2 1.96642 0.00014 -0.00069 -0.00223 -0.00293 1.96349 D3 -1.93421 0.00004 0.00015 -0.00313 -0.00298 -1.93718 D4 -0.01851 0.00001 0.00077 0.00359 0.00437 -0.01414 D5 -1.97227 0.00006 0.00230 0.00367 0.00598 -1.96629 D6 1.92867 0.00020 -0.00043 0.00520 0.00476 1.93343 D7 -0.01857 0.00002 0.00077 0.00364 0.00441 -0.01416 D8 -1.98214 0.00058 0.00372 0.00785 0.01155 -1.97060 D9 1.93340 -0.00013 -0.00105 0.00273 0.00171 1.93511 D10 0.01857 -0.00002 -0.00077 -0.00365 -0.00441 0.01416 D11 1.96791 0.00020 -0.00317 -0.00216 -0.00529 1.96262 D12 -1.93741 0.00008 0.00198 -0.00300 -0.00103 -1.93844 Item Value Threshold Converged? Maximum Force 0.000822 0.000450 NO RMS Force 0.000403 0.000300 NO Maximum Displacement 0.018776 0.001800 NO RMS Displacement 0.007557 0.001200 NO Predicted change in Energy=-2.084610D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.838084 1.139957 -0.277335 2 13 0 -1.547941 2.230105 -0.040346 3 35 0 -3.751929 3.378192 -0.160729 4 35 0 -2.632084 -0.006596 -0.121504 5 17 0 -0.689330 2.548546 1.842605 6 17 0 -0.472894 2.559755 -1.806749 7 17 0 -5.944018 0.789880 1.464971 8 17 0 -5.659866 0.852097 -2.180857 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.474137 0.000000 3 Br 2.490587 2.488003 0.000000 4 Br 2.491045 2.486923 3.565443 0.000000 5 Cl 4.867282 2.093830 3.752489 3.763081 0.000000 6 Cl 4.838369 2.093937 3.759161 3.753440 3.655784 7 Cl 2.093150 4.864743 3.761318 3.757683 5.554031 8 Cl 2.093223 4.836179 3.755302 3.761084 6.616073 6 7 8 6 Cl 0.000000 7 Cl 6.615875 0.000000 8 Cl 5.473640 3.657413 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 -1.738692 0.002849 0.000278 2 13 0 1.735445 0.002915 -0.001911 3 35 0 0.001351 -0.097050 1.779405 4 35 0 0.000206 0.067623 -1.782232 5 17 0 2.776942 -1.812072 -0.074233 6 17 0 2.736516 1.840341 0.077442 7 17 0 -2.777074 -1.812457 -0.087476 8 17 0 -2.737106 1.840364 0.091337 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5214475 0.2984110 0.2925242 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 749.6755665610 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3982. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=37523836. SCF Done: E(RB3LYP) = -2352.40630090 A.U. after 8 cycles Convg = 0.8295D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3982. 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 0.000394808 0.000222142 0.000041119 2 13 0.000175652 0.000247801 0.000007400 3 35 -0.000354160 0.000253492 -0.000072263 4 35 -0.000095692 -0.000487895 0.000009772 5 17 -0.000058136 -0.000185886 -0.000069440 6 17 -0.000098216 0.000000301 0.000073579 7 17 0.000017650 0.000018784 0.000015042 8 17 0.000018093 -0.000068740 -0.000005210 ------------------------------------------------------------------- Cartesian Forces: Max 0.000487895 RMS 0.000183168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000516728 RMS 0.000196280 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -2.49D-05 DEPred=-2.08D-05 R= 1.19D+00 SS= 1.41D+00 RLast= 2.55D-02 DXNew= 8.4853D-01 7.6460D-02 Trust test= 1.19D+00 RLast= 2.55D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00819 0.05531 0.08184 0.09043 0.09897 Eigenvalues --- 0.10329 0.11049 0.13266 0.14126 0.14262 Eigenvalues --- 0.14361 0.16767 0.16993 0.17087 0.17090 Eigenvalues --- 0.17340 0.19157 0.22060 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-3.75563620D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.46644 -0.46644 Iteration 1 RMS(Cart)= 0.00671397 RMS(Int)= 0.00001732 Iteration 2 RMS(Cart)= 0.00001815 RMS(Int)= 0.00000373 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000373 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.70653 -0.00010 -0.00007 -0.00059 -0.00066 4.70587 R2 4.70739 -0.00009 0.00064 -0.00176 -0.00112 4.70627 R3 3.95548 0.00000 0.00114 -0.00078 0.00036 3.95584 R4 3.95562 0.00001 0.00125 -0.00079 0.00045 3.95607 R5 4.70165 0.00022 0.00434 0.00012 0.00446 4.70610 R6 4.69960 0.00024 0.00283 0.00148 0.00431 4.70391 R7 3.95677 -0.00011 0.00131 -0.00181 -0.00050 3.95627 R8 3.95697 -0.00011 0.00127 -0.00182 -0.00056 3.95641 A1 1.59530 0.00052 0.00163 0.00223 0.00386 1.59916 A2 1.91958 -0.00014 -0.00134 -0.00046 -0.00179 1.91778 A3 1.91492 0.00002 -0.00025 0.00069 0.00044 1.91536 A4 1.91649 -0.00009 0.00023 -0.00024 -0.00001 1.91648 A5 1.91905 -0.00020 -0.00117 -0.00107 -0.00224 1.91681 A6 2.12530 0.00003 0.00101 -0.00044 0.00057 2.12587 A7 1.59807 0.00038 0.00019 0.00137 0.00156 1.59963 A8 1.91409 0.00009 0.00007 0.00089 0.00096 1.91505 A9 1.91914 -0.00013 -0.00137 -0.00059 -0.00196 1.91717 A10 1.92292 -0.00034 -0.00318 -0.00150 -0.00468 1.91824 A11 1.91546 -0.00006 -0.00101 0.00043 -0.00058 1.91487 A12 2.12251 0.00011 0.00414 -0.00019 0.00395 2.12645 A13 1.54469 -0.00044 -0.00096 -0.00175 -0.00272 1.54197 A14 1.54493 -0.00045 -0.00079 -0.00179 -0.00259 1.54234 D1 0.01414 -0.00001 -0.00204 -0.00240 -0.00445 0.00969 D2 1.96349 0.00007 -0.00137 -0.00185 -0.00322 1.96027 D3 -1.93718 0.00000 -0.00139 -0.00225 -0.00364 -1.94083 D4 -0.01414 0.00001 0.00204 0.00241 0.00445 -0.00969 D5 -1.96629 -0.00003 0.00279 0.00206 0.00485 -1.96144 D6 1.93343 0.00020 0.00222 0.00387 0.00609 1.93952 D7 -0.01416 0.00001 0.00205 0.00242 0.00447 -0.00969 D8 -1.97060 0.00020 0.00539 0.00334 0.00872 -1.96187 D9 1.93511 0.00008 0.00080 0.00333 0.00413 1.93924 D10 0.01416 -0.00001 -0.00206 -0.00241 -0.00447 0.00969 D11 1.96262 0.00019 -0.00247 -0.00116 -0.00362 1.95899 D12 -1.93844 -0.00001 -0.00048 -0.00240 -0.00287 -1.94131 Item Value Threshold Converged? Maximum Force 0.000517 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.016215 0.001800 NO RMS Displacement 0.006720 0.001200 NO Predicted change in Energy=-6.409666D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.835288 1.141237 -0.277273 2 13 0 -1.548719 2.231326 -0.040969 3 35 0 -3.753845 3.381700 -0.167318 4 35 0 -2.631248 -0.008513 -0.126815 5 17 0 -0.697910 2.539983 1.846854 6 17 0 -0.471718 2.563303 -1.805396 7 17 0 -5.936252 0.795711 1.469312 8 17 0 -5.661165 0.847189 -2.178339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.470688 0.000000 3 Br 2.490237 2.490363 0.000000 4 Br 2.490453 2.489201 3.571471 0.000000 5 Cl 4.856573 2.093566 3.755545 3.758723 0.000000 6 Cl 4.837166 2.093643 3.758381 3.754390 3.659322 7 Cl 2.093338 4.857199 3.758829 3.757319 5.534008 8 Cl 2.093463 4.836983 3.755771 3.757841 6.610721 6 7 8 6 Cl 0.000000 7 Cl 6.611295 0.000000 8 Cl 5.478549 3.658371 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 -1.735427 0.001939 -0.000123 2 13 0 1.735261 0.001922 -0.000273 3 35 0 -0.000096 -0.058196 1.784896 4 35 0 0.000739 0.037930 -1.785282 5 17 0 2.766401 -1.819555 -0.044920 6 17 0 2.739276 1.838537 0.046023 7 17 0 -2.767603 -1.818521 -0.051120 8 17 0 -2.739271 1.838311 0.051114 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5202295 0.2988837 0.2927907 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 749.8438335342 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=37523836. SCF Done: E(RB3LYP) = -2352.40630687 A.U. after 8 cycles Convg = 0.5424D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000234935 0.000110982 -0.000001603 2 13 -0.000167833 0.000029549 -0.000007132 3 35 -0.000002504 -0.000043995 -0.000028466 4 35 -0.000062025 -0.000069721 0.000005616 5 17 0.000014604 -0.000045730 -0.000080197 6 17 -0.000011323 0.000038963 0.000091777 7 17 0.000004553 0.000006405 -0.000014689 8 17 -0.000010407 -0.000026453 0.000034695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000234935 RMS 0.000073369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000163359 RMS 0.000074532 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -5.96D-06 DEPred=-6.41D-06 R= 9.30D-01 SS= 1.41D+00 RLast= 2.01D-02 DXNew= 8.4853D-01 6.0154D-02 Trust test= 9.30D-01 RLast= 2.01D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00720 0.06046 0.08203 0.09022 0.09500 Eigenvalues --- 0.10301 0.10496 0.12633 0.14285 0.14320 Eigenvalues --- 0.14441 0.16746 0.16996 0.17087 0.17093 Eigenvalues --- 0.17214 0.19291 0.20217 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-5.82392265D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.56489 -0.77921 0.21431 Iteration 1 RMS(Cart)= 0.00400109 RMS(Int)= 0.00000531 Iteration 2 RMS(Cart)= 0.00000582 RMS(Int)= 0.00000131 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000131 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.70587 -0.00010 -0.00034 -0.00118 -0.00153 4.70434 R2 4.70627 -0.00010 -0.00092 -0.00079 -0.00172 4.70456 R3 3.95584 -0.00002 -0.00032 0.00056 0.00024 3.95607 R4 3.95607 -0.00002 -0.00032 0.00050 0.00019 3.95626 R5 4.70610 -0.00008 0.00053 -0.00105 -0.00053 4.70557 R6 4.70391 0.00001 0.00113 -0.00041 0.00072 4.70463 R7 3.95627 -0.00007 -0.00088 0.00064 -0.00024 3.95603 R8 3.95641 -0.00008 -0.00090 0.00062 -0.00028 3.95613 A1 1.59916 0.00016 0.00143 0.00045 0.00187 1.60104 A2 1.91778 -0.00005 -0.00040 -0.00023 -0.00064 1.91715 A3 1.91536 0.00003 0.00037 0.00026 0.00062 1.91599 A4 1.91648 -0.00002 -0.00011 0.00010 -0.00001 1.91648 A5 1.91681 -0.00004 -0.00073 -0.00001 -0.00075 1.91606 A6 2.12587 -0.00003 -0.00014 -0.00034 -0.00048 2.12539 A7 1.59963 0.00014 0.00079 0.00033 0.00112 1.60075 A8 1.91505 0.00005 0.00051 0.00053 0.00105 1.91610 A9 1.91717 -0.00004 -0.00048 -0.00001 -0.00049 1.91668 A10 1.91824 -0.00007 -0.00119 -0.00012 -0.00130 1.91694 A11 1.91487 0.00006 0.00014 0.00057 0.00071 1.91558 A12 2.12645 -0.00008 0.00033 -0.00094 -0.00061 2.12584 A13 1.54197 -0.00014 -0.00109 -0.00027 -0.00136 1.54060 A14 1.54234 -0.00016 -0.00110 -0.00048 -0.00158 1.54075 D1 0.00969 0.00000 -0.00158 -0.00143 -0.00301 0.00668 D2 1.96027 0.00003 -0.00119 -0.00118 -0.00238 1.95789 D3 -1.94083 -0.00003 -0.00142 -0.00164 -0.00306 -1.94389 D4 -0.00969 0.00000 0.00158 0.00144 0.00301 -0.00668 D5 -1.96144 -0.00001 0.00146 0.00149 0.00295 -1.95850 D6 1.93952 0.00010 0.00242 0.00189 0.00430 1.94382 D7 -0.00969 0.00000 0.00158 0.00143 0.00301 -0.00668 D8 -1.96187 0.00001 0.00245 0.00134 0.00379 -1.95809 D9 1.93924 0.00011 0.00196 0.00218 0.00414 1.94338 D10 0.00969 0.00000 -0.00158 -0.00144 -0.00301 0.00668 D11 1.95899 0.00010 -0.00091 -0.00075 -0.00166 1.95733 D12 -1.94131 -0.00002 -0.00140 -0.00165 -0.00306 -1.94437 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.008778 0.001800 NO RMS Displacement 0.004003 0.001200 NO Predicted change in Energy=-1.067140D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.833666 1.141988 -0.277420 2 13 0 -1.550212 2.231341 -0.041328 3 35 0 -3.754254 3.382737 -0.171709 4 35 0 -2.631313 -0.009483 -0.130500 5 17 0 -0.702231 2.536118 1.848256 6 17 0 -0.469285 2.566072 -1.802654 7 17 0 -5.931607 0.798839 1.471685 8 17 0 -5.663578 0.844324 -2.176273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.467492 0.000000 3 Br 2.489429 2.490083 0.000000 4 Br 2.489544 2.489583 3.573492 0.000000 5 Cl 4.850861 2.093439 3.756577 3.757248 0.000000 6 Cl 4.837579 2.093494 3.757385 3.755522 3.658457 7 Cl 2.093465 4.851586 3.757411 3.756637 5.523252 8 Cl 2.093562 4.837519 3.755973 3.756169 6.608628 6 7 8 6 Cl 0.000000 7 Cl 6.609188 0.000000 8 Cl 5.484951 3.658074 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 -1.733549 0.001331 0.000127 2 13 0 1.733943 0.001302 0.000066 3 35 0 -0.000242 -0.029719 1.786727 4 35 0 0.000138 0.015735 -1.786476 5 17 0 2.761307 -1.822574 -0.021971 6 17 0 2.742750 1.835573 0.021896 7 17 0 -2.761944 -1.821966 -0.024070 8 17 0 -2.742200 1.835746 0.023482 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5200048 0.2991133 0.2928896 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 749.9953420265 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=37523836. SCF Done: E(RB3LYP) = -2352.40630766 A.U. after 8 cycles Convg = 0.2683D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000026738 -0.000002450 -0.000015996 2 13 -0.000092061 -0.000018464 -0.000002809 3 35 0.000059150 -0.000052198 -0.000010024 4 35 -0.000001503 0.000038934 0.000003478 5 17 0.000006541 -0.000006055 -0.000025402 6 17 -0.000000889 0.000026025 0.000034433 7 17 0.000009487 0.000012169 -0.000018812 8 17 -0.000007463 0.000002038 0.000035133 ------------------------------------------------------------------- Cartesian Forces: Max 0.000092061 RMS 0.000030365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000076508 RMS 0.000025037 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 -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -7.93D-07 DEPred=-1.07D-06 R= 7.44D-01 SS= 1.41D+00 RLast= 1.20D-02 DXNew= 8.4853D-01 3.5882D-02 Trust test= 7.44D-01 RLast= 1.20D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00538 0.05738 0.07744 0.09142 0.10104 Eigenvalues --- 0.10157 0.10805 0.12238 0.14291 0.14354 Eigenvalues --- 0.14531 0.16681 0.16963 0.17087 0.17088 Eigenvalues --- 0.17231 0.18607 0.21692 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-8.08614808D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.49632 -0.59950 0.09766 0.00552 Iteration 1 RMS(Cart)= 0.00256712 RMS(Int)= 0.00000220 Iteration 2 RMS(Cart)= 0.00000241 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 (DIIS) (GDIIS) (Total) R1 4.70434 -0.00003 -0.00069 0.00006 -0.00062 4.70372 R2 4.70456 -0.00002 -0.00075 0.00012 -0.00062 4.70393 R3 3.95607 -0.00002 0.00007 -0.00011 -0.00005 3.95603 R4 3.95626 -0.00003 0.00003 -0.00014 -0.00011 3.95615 R5 4.70557 -0.00008 -0.00077 -0.00033 -0.00110 4.70447 R6 4.70463 -0.00003 -0.00012 -0.00011 -0.00023 4.70440 R7 3.95603 -0.00002 -0.00008 0.00000 -0.00008 3.95594 R8 3.95613 -0.00003 -0.00010 -0.00002 -0.00012 3.95601 A1 1.60104 0.00000 0.00051 -0.00013 0.00038 1.60141 A2 1.91715 -0.00002 -0.00011 -0.00025 -0.00037 1.91678 A3 1.91599 0.00002 0.00027 0.00004 0.00030 1.91629 A4 1.91648 0.00001 0.00000 0.00016 0.00016 1.91664 A5 1.91606 0.00002 -0.00013 0.00009 -0.00003 1.91603 A6 2.12539 -0.00002 -0.00031 0.00004 -0.00027 2.12512 A7 1.60075 0.00001 0.00039 0.00000 0.00040 1.60115 A8 1.91610 0.00001 0.00042 0.00000 0.00042 1.91651 A9 1.91668 -0.00002 -0.00003 -0.00024 -0.00026 1.91642 A10 1.91694 0.00000 -0.00013 -0.00022 -0.00035 1.91659 A11 1.91558 0.00005 0.00042 0.00017 0.00060 1.91618 A12 2.12584 -0.00004 -0.00076 0.00022 -0.00054 2.12530 A13 1.54060 0.00000 -0.00039 0.00010 -0.00029 1.54032 A14 1.54075 -0.00001 -0.00051 0.00004 -0.00047 1.54029 D1 0.00668 0.00000 -0.00101 -0.00104 -0.00205 0.00463 D2 1.95789 0.00000 -0.00083 -0.00096 -0.00179 1.95610 D3 -1.94389 -0.00003 -0.00113 -0.00110 -0.00222 -1.94611 D4 -0.00668 0.00000 0.00101 0.00104 0.00205 -0.00463 D5 -1.95850 0.00002 0.00093 0.00134 0.00227 -1.95623 D6 1.94382 0.00002 0.00148 0.00105 0.00253 1.94634 D7 -0.00668 0.00000 0.00101 0.00104 0.00205 -0.00463 D8 -1.95809 0.00000 0.00092 0.00128 0.00219 -1.95589 D9 1.94338 0.00005 0.00162 0.00119 0.00280 1.94618 D10 0.00668 0.00000 -0.00101 -0.00104 -0.00205 0.00463 D11 1.95733 0.00002 -0.00042 -0.00108 -0.00150 1.95583 D12 -1.94437 0.00000 -0.00121 -0.00082 -0.00203 -1.94640 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.005486 0.001800 NO RMS Displacement 0.002567 0.001200 NO Predicted change in Energy=-2.242793D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.833139 1.142063 -0.277611 2 13 0 -1.550815 2.231171 -0.041523 3 35 0 -3.753973 3.382689 -0.174613 4 35 0 -2.631192 -0.009771 -0.133069 5 17 0 -0.704969 2.534372 1.849222 6 17 0 -0.467139 2.567926 -1.800697 7 17 0 -5.928877 0.800669 1.473189 8 17 0 -5.666042 0.842818 -2.174843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.466345 0.000000 3 Br 2.489099 2.489500 0.000000 4 Br 2.489214 2.489462 3.573674 0.000000 5 Cl 4.848065 2.093395 3.756590 3.756658 0.000000 6 Cl 4.838888 2.093431 3.756497 3.756146 3.657814 7 Cl 2.093440 4.848517 3.756632 3.756542 5.516914 8 Cl 2.093506 4.838768 3.756045 3.755804 6.608079 6 7 8 6 Cl 0.000000 7 Cl 6.608488 0.000000 8 Cl 5.490408 3.657731 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 -1.733032 0.000925 0.000147 2 13 0 1.733313 0.000902 0.000040 3 35 0 -0.000093 -0.013260 1.786857 4 35 0 -0.000093 0.003577 -1.786777 5 17 0 2.758282 -1.824384 -0.008462 6 17 0 2.745463 1.833369 0.008332 7 17 0 -2.758632 -1.824057 -0.008626 8 17 0 -2.744945 1.833609 0.008449 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5200453 0.2991858 0.2929291 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 750.0642302679 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=37523836. SCF Done: E(RB3LYP) = -2352.40630778 A.U. after 7 cycles Convg = 0.9303D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000032538 -0.000028835 -0.000014482 2 13 -0.000017591 -0.000016042 0.000002225 3 35 0.000031407 -0.000008914 -0.000004555 4 35 0.000013932 0.000033307 0.000000668 5 17 0.000004215 0.000002055 0.000004921 6 17 0.000006891 0.000009648 0.000001044 7 17 0.000002938 0.000004456 0.000000008 8 17 -0.000009254 0.000004325 0.000010172 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033307 RMS 0.000015119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000037465 RMS 0.000014798 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 Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 DE= -1.22D-07 DEPred=-2.24D-07 R= 5.43D-01 Trust test= 5.43D-01 RLast= 7.72D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00338 0.05361 0.08221 0.09156 0.09893 Eigenvalues --- 0.10148 0.11005 0.12135 0.13829 0.14371 Eigenvalues --- 0.14415 0.16593 0.16967 0.17087 0.17088 Eigenvalues --- 0.17298 0.19070 0.23012 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.44588961D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.15973 -1.53666 0.39117 0.01385 -0.02808 Iteration 1 RMS(Cart)= 0.00250144 RMS(Int)= 0.00000208 Iteration 2 RMS(Cart)= 0.00000231 RMS(Int)= 0.00000050 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000050 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.70372 0.00002 -0.00016 0.00022 0.00006 4.70377 R2 4.70393 0.00001 -0.00005 0.00010 0.00005 4.70398 R3 3.95603 0.00000 -0.00007 0.00005 -0.00002 3.95601 R4 3.95615 -0.00001 -0.00011 0.00003 -0.00008 3.95607 R5 4.70447 -0.00002 -0.00075 0.00018 -0.00057 4.70390 R6 4.70440 -0.00002 -0.00031 0.00001 -0.00030 4.70410 R7 3.95594 0.00001 0.00007 -0.00002 0.00005 3.95599 R8 3.95601 0.00000 0.00003 -0.00002 0.00001 3.95602 A1 1.60141 -0.00004 -0.00011 -0.00006 -0.00018 1.60124 A2 1.91678 0.00000 -0.00029 0.00002 -0.00027 1.91651 A3 1.91629 0.00001 0.00011 0.00009 0.00020 1.91649 A4 1.91664 0.00001 0.00020 -0.00005 0.00015 1.91679 A5 1.91603 0.00003 0.00014 0.00005 0.00019 1.91622 A6 2.12512 -0.00001 -0.00006 -0.00005 -0.00011 2.12501 A7 1.60115 -0.00002 0.00007 -0.00003 0.00004 1.60118 A8 1.91651 0.00000 0.00011 0.00007 0.00018 1.91669 A9 1.91642 0.00000 -0.00023 0.00009 -0.00014 1.91628 A10 1.91659 0.00001 -0.00017 0.00001 -0.00015 1.91644 A11 1.91618 0.00002 0.00035 0.00005 0.00040 1.91658 A12 2.12530 -0.00001 -0.00009 -0.00015 -0.00024 2.12506 A13 1.54032 0.00003 0.00009 0.00002 0.00011 1.54042 A14 1.54029 0.00003 -0.00003 0.00008 0.00005 1.54034 D1 0.00463 0.00000 -0.00143 -0.00062 -0.00205 0.00258 D2 1.95610 -0.00001 -0.00131 -0.00069 -0.00200 1.95410 D3 -1.94611 -0.00002 -0.00156 -0.00066 -0.00222 -1.94833 D4 -0.00463 0.00000 0.00143 0.00062 0.00205 -0.00258 D5 -1.95623 0.00002 0.00175 0.00063 0.00239 -1.95384 D6 1.94634 0.00000 0.00153 0.00070 0.00222 1.94857 D7 -0.00463 0.00000 0.00143 0.00062 0.00205 -0.00258 D8 -1.95589 0.00000 0.00156 0.00060 0.00217 -1.95373 D9 1.94618 0.00001 0.00180 0.00067 0.00247 1.94865 D10 0.00463 0.00000 -0.00143 -0.00062 -0.00205 0.00258 D11 1.95583 -0.00001 -0.00132 -0.00055 -0.00187 1.95396 D12 -1.94640 0.00000 -0.00127 -0.00071 -0.00198 -1.94838 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.005705 0.001800 NO RMS Displacement 0.002501 0.001200 NO Predicted change in Energy=-5.851175D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.833154 1.141897 -0.277852 2 13 0 -1.550866 2.231093 -0.041673 3 35 0 -3.753586 3.382482 -0.177432 4 35 0 -2.630916 -0.009730 -0.135693 5 17 0 -0.707548 2.533133 1.850415 6 17 0 -0.464547 2.569449 -1.798918 7 17 0 -5.926468 0.802052 1.474752 8 17 0 -5.669061 0.841561 -2.173544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.466344 0.000000 3 Br 2.489130 2.489197 0.000000 4 Br 2.489238 2.489305 3.573406 0.000000 5 Cl 4.846202 2.093420 3.756581 3.756345 0.000000 6 Cl 4.841102 2.093438 3.756064 3.756546 3.657595 7 Cl 2.093431 4.846401 3.756295 3.756753 5.511342 8 Cl 2.093464 4.840992 3.756299 3.756043 6.608349 6 7 8 6 Cl 0.000000 7 Cl 6.608570 0.000000 8 Cl 5.496627 3.657579 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 -1.733141 0.000521 0.000024 2 13 0 1.733203 0.000508 0.000004 3 35 0 -0.000007 -0.002621 1.786643 4 35 0 -0.000027 -0.002771 -1.786764 5 17 0 2.755560 -1.826292 -0.000248 6 17 0 2.748436 1.831296 0.000354 7 17 0 -2.755783 -1.826131 0.000513 8 17 0 -2.748191 1.831440 -0.000392 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201113 0.2991730 0.2929215 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 750.0655134425 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=37523836. SCF Done: E(RB3LYP) = -2352.40630790 A.U. after 7 cycles Convg = 0.4689D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000028426 -0.000017937 -0.000007471 2 13 0.000019567 -0.000001519 0.000004254 3 35 0.000001133 0.000011583 -0.000002199 4 35 0.000002803 0.000009378 -0.000002193 5 17 0.000000246 0.000003129 0.000006117 6 17 0.000005772 -0.000003155 -0.000003497 7 17 0.000003336 -0.000003378 0.000004606 8 17 -0.000004431 0.000001900 0.000000383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028426 RMS 0.000009128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000023576 RMS 0.000010059 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 Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 DE= -1.17D-07 DEPred=-5.85D-08 R= 2.00D+00 Trust test= 2.00D+00 RLast= 7.45D-03 DXMaxT set to 5.05D-01 ITU= 0 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00186 0.05443 0.07826 0.09045 0.09593 Eigenvalues --- 0.10178 0.10866 0.12690 0.14046 0.14369 Eigenvalues --- 0.14863 0.16472 0.17023 0.17086 0.17090 Eigenvalues --- 0.17416 0.19393 0.20405 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.08871203D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.43385 -2.38970 1.18941 -0.25304 0.01949 Iteration 1 RMS(Cart)= 0.00222436 RMS(Int)= 0.00000161 Iteration 2 RMS(Cart)= 0.00000181 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 (DIIS) (GDIIS) (Total) R1 4.70377 0.00002 0.00034 0.00004 0.00038 4.70415 R2 4.70398 0.00001 0.00028 -0.00010 0.00018 4.70416 R3 3.95601 0.00000 0.00007 -0.00007 0.00000 3.95601 R4 3.95607 0.00000 0.00002 -0.00008 -0.00005 3.95602 R5 4.70390 0.00001 0.00002 0.00006 0.00008 4.70398 R6 4.70410 0.00000 -0.00012 0.00006 -0.00006 4.70404 R7 3.95599 0.00001 0.00010 -0.00005 0.00005 3.95604 R8 3.95602 0.00001 0.00008 -0.00006 0.00002 3.95605 A1 1.60124 -0.00002 -0.00025 0.00000 -0.00026 1.60098 A2 1.91651 0.00001 -0.00016 0.00006 -0.00010 1.91641 A3 1.91649 0.00000 0.00013 0.00001 0.00014 1.91663 A4 1.91679 -0.00001 0.00007 -0.00009 -0.00002 1.91676 A5 1.91622 0.00001 0.00017 0.00001 0.00018 1.91641 A6 2.12501 0.00000 -0.00002 0.00001 -0.00001 2.12501 A7 1.60118 -0.00002 -0.00010 -0.00004 -0.00014 1.60104 A8 1.91669 0.00000 0.00008 -0.00004 0.00004 1.91673 A9 1.91628 0.00001 -0.00002 0.00007 0.00005 1.91633 A10 1.91644 0.00001 -0.00010 0.00005 -0.00005 1.91638 A11 1.91658 0.00000 0.00019 -0.00005 0.00014 1.91672 A12 2.12506 0.00000 -0.00005 -0.00001 -0.00006 2.12500 A13 1.54042 0.00002 0.00016 0.00001 0.00016 1.54059 A14 1.54034 0.00002 0.00020 0.00004 0.00024 1.54057 D1 0.00258 0.00000 -0.00159 -0.00024 -0.00183 0.00075 D2 1.95410 -0.00002 -0.00165 -0.00033 -0.00198 1.95212 D3 -1.94833 -0.00001 -0.00170 -0.00026 -0.00195 -1.95028 D4 -0.00258 0.00000 0.00159 0.00024 0.00183 -0.00075 D5 -1.95384 0.00000 0.00185 0.00020 0.00205 -1.95179 D6 1.94857 0.00000 0.00166 0.00025 0.00191 1.95048 D7 -0.00258 0.00000 0.00159 0.00024 0.00183 -0.00075 D8 -1.95373 0.00000 0.00172 0.00021 0.00194 -1.95179 D9 1.94865 -0.00001 0.00175 0.00019 0.00194 1.95059 D10 0.00258 0.00000 -0.00159 -0.00024 -0.00183 0.00075 D11 1.95396 -0.00001 -0.00156 -0.00029 -0.00185 1.95210 D12 -1.94838 -0.00001 -0.00156 -0.00030 -0.00186 -1.95024 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.005414 0.001800 NO RMS Displacement 0.002224 0.001200 NO Predicted change in Energy=-2.896076D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.833383 1.141766 -0.278079 2 13 0 -1.550676 2.231148 -0.041786 3 35 0 -3.753346 3.382446 -0.179907 4 35 0 -2.630729 -0.009539 -0.138099 5 17 0 -0.709815 2.532285 1.851567 6 17 0 -0.461968 2.570403 -1.797393 7 17 0 -5.924304 0.802853 1.476195 8 17 0 -5.671926 0.840573 -2.172441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.466808 0.000000 3 Br 2.489330 2.489241 0.000000 4 Br 2.489334 2.489270 3.573175 0.000000 5 Cl 4.844869 2.093446 3.756693 3.756268 0.000000 6 Cl 4.843407 2.093450 3.756174 3.756712 3.657567 7 Cl 2.093429 4.844886 3.756333 3.756802 5.506608 8 Cl 2.093437 4.843356 3.756629 3.756344 6.608864 6 7 8 6 Cl 0.000000 7 Cl 6.608913 0.000000 8 Cl 5.502421 3.657548 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 -1.733431 0.000154 -0.000046 2 13 0 1.733377 0.000152 0.000001 3 35 0 0.000013 0.002274 1.786552 4 35 0 0.000044 -0.003824 -1.786618 5 17 0 2.753259 -1.828059 0.002662 6 17 0 2.751218 1.829504 -0.002567 7 17 0 -2.753349 -1.828014 0.003555 8 17 0 -2.751204 1.829527 -0.003479 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201504 0.2991309 0.2928909 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 750.0384345813 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=37523836. SCF Done: E(RB3LYP) = -2352.40630797 A.U. after 6 cycles Convg = 0.8035D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000001298 0.000002441 -0.000000430 2 13 0.000013265 0.000005444 0.000002398 3 35 -0.000006674 0.000001752 -0.000000507 4 35 -0.000005641 -0.000003490 -0.000002679 5 17 -0.000003029 0.000003585 0.000000124 6 17 0.000001046 -0.000006520 0.000000036 7 17 0.000002781 -0.000004832 0.000003576 8 17 -0.000000449 0.000001620 -0.000002518 ------------------------------------------------------------------- Cartesian Forces: Max 0.000013265 RMS 0.000004267 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000010596 RMS 0.000005119 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 Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 11 DE= -7.17D-08 DEPred=-2.90D-08 R= 2.47D+00 Trust test= 2.47D+00 RLast= 6.63D-03 DXMaxT set to 5.05D-01 ITU= 0 0 0 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00152 0.05467 0.06466 0.08938 0.09900 Eigenvalues --- 0.10074 0.10417 0.12689 0.14132 0.14315 Eigenvalues --- 0.14843 0.16301 0.16973 0.17088 0.17088 Eigenvalues --- 0.17154 0.18911 0.20173 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.57741093D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.81209 -1.57426 1.09183 -0.38532 0.05566 Iteration 1 RMS(Cart)= 0.00065179 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.70415 0.00000 0.00014 -0.00007 0.00007 4.70422 R2 4.70416 0.00000 0.00000 -0.00002 -0.00002 4.70414 R3 3.95601 0.00000 -0.00002 0.00003 0.00002 3.95603 R4 3.95602 0.00000 -0.00003 0.00003 0.00001 3.95603 R5 4.70398 0.00001 0.00017 -0.00003 0.00014 4.70412 R6 4.70404 0.00001 0.00006 0.00001 0.00007 4.70411 R7 3.95604 0.00000 -0.00001 0.00001 -0.00001 3.95604 R8 3.95605 0.00000 -0.00002 0.00001 -0.00001 3.95604 A1 1.60098 0.00000 -0.00005 0.00001 -0.00004 1.60094 A2 1.91641 0.00001 0.00004 0.00001 0.00005 1.91646 A3 1.91663 0.00000 0.00003 -0.00004 -0.00001 1.91662 A4 1.91676 -0.00001 -0.00008 -0.00003 -0.00012 1.91665 A5 1.91641 0.00000 0.00003 0.00002 0.00006 1.91647 A6 2.12501 0.00000 0.00001 0.00002 0.00003 2.12504 A7 1.60104 0.00000 -0.00007 0.00000 -0.00007 1.60097 A8 1.91673 -0.00001 -0.00002 -0.00005 -0.00007 1.91666 A9 1.91633 0.00001 0.00009 0.00003 0.00011 1.91644 A10 1.91638 0.00001 0.00003 0.00002 0.00006 1.91644 A11 1.91672 -0.00001 -0.00004 -0.00004 -0.00008 1.91665 A12 2.12500 0.00000 -0.00001 0.00003 0.00002 2.12502 A13 1.54059 0.00000 0.00004 0.00001 0.00004 1.54063 A14 1.54057 0.00000 0.00009 -0.00001 0.00007 1.54065 D1 0.00075 0.00000 -0.00044 -0.00010 -0.00053 0.00021 D2 1.95212 -0.00001 -0.00054 -0.00012 -0.00066 1.95145 D3 -1.95028 0.00000 -0.00046 -0.00012 -0.00058 -1.95086 D4 -0.00075 0.00000 0.00044 0.00010 0.00053 -0.00021 D5 -1.95179 0.00000 0.00043 0.00008 0.00051 -1.95128 D6 1.95048 0.00000 0.00045 0.00007 0.00052 1.95100 D7 -0.00075 0.00000 0.00044 0.00010 0.00053 -0.00021 D8 -1.95179 0.00000 0.00044 0.00008 0.00051 -1.95128 D9 1.95059 -0.00001 0.00039 0.00006 0.00044 1.95104 D10 0.00075 0.00000 -0.00044 -0.00010 -0.00053 0.00021 D11 1.95210 -0.00001 -0.00048 -0.00014 -0.00063 1.95148 D12 -1.95024 -0.00001 -0.00050 -0.00012 -0.00061 -1.95085 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001571 0.001800 YES RMS Displacement 0.000652 0.001200 YES Predicted change in Energy=-4.446219D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.4893 -DE/DX = 0.0 ! ! R2 R(1,4) 2.4893 -DE/DX = 0.0 ! ! R3 R(1,7) 2.0934 -DE/DX = 0.0 ! ! R4 R(1,8) 2.0934 -DE/DX = 0.0 ! ! R5 R(2,3) 2.4892 -DE/DX = 0.0 ! ! R6 R(2,4) 2.4893 -DE/DX = 0.0 ! ! R7 R(2,5) 2.0934 -DE/DX = 0.0 ! ! R8 R(2,6) 2.0935 -DE/DX = 0.0 ! ! A1 A(3,1,4) 91.7294 -DE/DX = 0.0 ! ! A2 A(3,1,7) 109.802 -DE/DX = 0.0 ! ! A3 A(3,1,8) 109.8147 -DE/DX = 0.0 ! ! A4 A(4,1,7) 109.8224 -DE/DX = 0.0 ! ! A5 A(4,1,8) 109.802 -DE/DX = 0.0 ! ! A6 A(7,1,8) 121.7539 -DE/DX = 0.0 ! ! A7 A(3,2,4) 91.733 -DE/DX = 0.0 ! ! A8 A(3,2,5) 109.8205 -DE/DX = 0.0 ! ! A9 A(3,2,6) 109.7976 -DE/DX = 0.0 ! ! A10 A(4,2,5) 109.8008 -DE/DX = 0.0 ! ! A11 A(4,2,6) 109.8201 -DE/DX = 0.0 ! ! A12 A(5,2,6) 121.7534 -DE/DX = 0.0 ! ! A13 A(1,3,2) 88.2691 -DE/DX = 0.0 ! ! A14 A(1,4,2) 88.2684 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) 0.0427 -DE/DX = 0.0 ! ! D2 D(7,1,3,2) 111.848 -DE/DX = 0.0 ! ! D3 D(8,1,3,2) -111.7428 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) -0.0427 -DE/DX = 0.0 ! ! D5 D(7,1,4,2) -111.8296 -DE/DX = 0.0 ! ! D6 D(8,1,4,2) 111.7543 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) -0.0427 -DE/DX = 0.0 ! ! D8 D(5,2,3,1) -111.8294 -DE/DX = 0.0 ! ! D9 D(6,2,3,1) 111.7607 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) 0.0427 -DE/DX = 0.0 ! ! D11 D(5,2,4,1) 111.8472 -DE/DX = 0.0 ! ! D12 D(6,2,4,1) -111.7405 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -4.833383 1.141766 -0.278079 2 13 0 -1.550676 2.231148 -0.041786 3 35 0 -3.753346 3.382446 -0.179907 4 35 0 -2.630729 -0.009539 -0.138099 5 17 0 -0.709815 2.532285 1.851567 6 17 0 -0.461968 2.570403 -1.797393 7 17 0 -5.924304 0.802853 1.476195 8 17 0 -5.671926 0.840573 -2.172441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.466808 0.000000 3 Br 2.489330 2.489241 0.000000 4 Br 2.489334 2.489270 3.573175 0.000000 5 Cl 4.844869 2.093446 3.756693 3.756268 0.000000 6 Cl 4.843407 2.093450 3.756174 3.756712 3.657567 7 Cl 2.093429 4.844886 3.756333 3.756802 5.506608 8 Cl 2.093437 4.843356 3.756629 3.756344 6.608864 6 7 8 6 Cl 0.000000 7 Cl 6.608913 0.000000 8 Cl 5.502421 3.657548 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 -1.733431 0.000154 -0.000046 2 13 0 1.733377 0.000152 0.000001 3 35 0 0.000013 0.002274 1.786552 4 35 0 0.000044 -0.003824 -1.786618 5 17 0 2.753259 -1.828059 0.002662 6 17 0 2.751218 1.829504 -0.002567 7 17 0 -2.753349 -1.828014 0.003555 8 17 0 -2.751204 1.829527 -0.003479 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201504 0.2991309 0.2928909 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.53735-101.53735-101.53734-101.53733 -56.15906 Alpha occ. eigenvalues -- -56.15905 -9.47114 -9.47112 -9.47109 -9.47109 Alpha occ. eigenvalues -- -7.23078 -7.23077 -7.23075 -7.23075 -7.22607 Alpha occ. eigenvalues -- -7.22606 -7.22604 -7.22603 -7.22588 -7.22586 Alpha occ. eigenvalues -- -7.22585 -7.22585 -4.24815 -4.24814 -2.80225 Alpha occ. eigenvalues -- -2.80224 -2.80142 -2.80141 -2.79925 -2.79924 Alpha occ. eigenvalues -- -0.85444 -0.84201 -0.83147 -0.83134 -0.83026 Alpha occ. eigenvalues -- -0.82360 -0.49395 -0.48452 -0.43059 -0.42575 Alpha occ. eigenvalues -- -0.41812 -0.40559 -0.40316 -0.38053 -0.37062 Alpha occ. eigenvalues -- -0.36916 -0.35835 -0.35662 -0.35471 -0.34942 Alpha occ. eigenvalues -- -0.34690 -0.34239 -0.33789 -0.33500 Alpha virt. eigenvalues -- -0.06866 -0.06245 -0.03017 0.01474 0.01666 Alpha virt. eigenvalues -- 0.02758 0.02921 0.04715 0.08945 0.11972 Alpha virt. eigenvalues -- 0.13535 0.14951 0.16251 0.17930 0.18188 Alpha virt. eigenvalues -- 0.21437 0.32016 0.32839 0.32972 0.33800 Alpha virt. eigenvalues -- 0.34031 0.34116 0.34780 0.41248 0.43199 Alpha virt. eigenvalues -- 0.43428 0.43574 0.45080 0.45510 0.46126 Alpha virt. eigenvalues -- 0.48468 0.50127 0.50687 0.53933 0.55141 Alpha virt. eigenvalues -- 0.55991 0.57300 0.59706 0.60594 0.61071 Alpha virt. eigenvalues -- 0.61897 0.62566 0.62891 0.64005 0.67435 Alpha virt. eigenvalues -- 0.68135 0.68425 0.79571 0.84946 0.85002 Alpha virt. eigenvalues -- 0.85079 0.85220 0.85303 0.85405 0.85561 Alpha virt. eigenvalues -- 0.86536 0.89333 0.90278 0.91714 0.92674 Alpha virt. eigenvalues -- 0.94964 0.95381 0.98987 1.01985 1.20468 Alpha virt. eigenvalues -- 1.21261 1.27168 1.27698 19.05621 19.81318 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.303517 -0.036933 0.213342 0.213346 -0.004219 -0.004222 2 Al -0.036933 11.303515 0.213363 0.213352 0.412336 0.412327 3 Br 0.213342 0.213363 6.815789 -0.047325 -0.017808 -0.017835 4 Br 0.213346 0.213352 -0.047325 6.815795 -0.017827 -0.017811 5 Cl -0.004219 0.412336 -0.017808 -0.017827 16.828087 -0.017304 6 Cl -0.004222 0.412327 -0.017835 -0.017811 -0.017304 16.828109 7 Cl 0.412340 -0.004219 -0.017825 -0.017804 0.000047 -0.000001 8 Cl 0.412329 -0.004222 -0.017815 -0.017828 -0.000001 0.000048 7 8 1 Al 0.412340 0.412329 2 Al -0.004219 -0.004222 3 Br -0.017825 -0.017815 4 Br -0.017804 -0.017828 5 Cl 0.000047 -0.000001 6 Cl -0.000001 0.000048 7 Cl 16.828051 -0.017305 8 Cl -0.017305 16.828085 Mulliken atomic charges: 1 1 Al 0.490499 2 Al 0.490480 3 Br -0.123886 4 Br -0.123897 5 Cl -0.183310 6 Cl -0.183310 7 Cl -0.183285 8 Cl -0.183291 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.490499 2 Al 0.490480 3 Br -0.123886 4 Br -0.123897 5 Cl -0.183310 6 Cl -0.183310 7 Cl -0.183285 8 Cl -0.183291 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 3338.4945 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0007 Y= -0.0016 Z= -0.0003 Tot= 0.0018 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.7061 YY= -114.1683 ZZ= -104.1848 XY= 0.0002 XZ= 0.0002 YZ= 0.0167 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3530 YY= -2.8152 ZZ= 7.1683 XY= 0.0002 XZ= 0.0002 YZ= 0.0167 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0027 YYY= -0.0643 ZZZ= -0.0019 XYY= -0.0016 XXY= -0.0100 XXZ= -0.0022 XZZ= 0.0000 YZZ= -0.0177 YYZ= -0.0004 XYZ= -0.0059 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2991.2173 YYYY= -1154.9535 ZZZZ= -708.5477 XXXY= 0.0012 XXXZ= -0.0022 YYYX= 0.0013 YYYZ= 0.3311 ZZZX= -0.0018 ZZZY= 0.4007 XXYY= -710.1742 XXZZ= -580.3117 YYZZ= -317.4628 XXYZ= 0.2155 YYXZ= -0.0014 ZZXY= 0.0001 N-N= 7.500384345813D+02 E-N=-7.084752102281D+03 KE= 2.329846402223D+03 1\1\GINC-CX1-14-33-1\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\21-Nov-2012 \0\\# opt b3lyp/gen geom=connectivity pseudo=read gfinput\\Title Card Required\\0,1\Al,-4.8333834541,1.1417664119,-0.2780790819\Al,-1.550675 5582,2.231147949,-0.0417864899\Br,-3.753345579,3.3824459239,-0.1799072 846\Br,-2.630728694,-0.0095387187,-0.138098943\Cl,-0.7098148923,2.5322 849747,1.8515670569\Cl,-0.4619677794,2.5704033856,-1.7973933467\Cl,-5. 9243041311,0.8028530918,1.4761946582\Cl,-5.6719262418,0.8405730218,-2. 1724407891\\Version=EM64L-G09RevC.01\State=1-A\HF=-2352.406308\RMSD=8. 035e-09\RMSF=4.267e-06\Dipole=-0.0002446,-0.0002108,0.000612\Quadrupol e=-2.3855991,4.4830094,-2.0974103,-2.5537551,-0.0467208,-0.1067355\PG= C01 [X(Al2Br2Cl4)]\\@ THE REASON MAN'S BEST FRIEND IS A DOG IS BECAUSE HE WAGS HIS TAIL INSTEAD OF HIS TONGUE. Job cpu time: 0 days 0 hours 10 minutes 13.1 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 21 13:59:31 2012.