Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/102320/Gau-28440.inp" -scrdir="/home/scan-user-1/run/102320/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 28441. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 17-Nov-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8295101.cx1b/rwf ---------------------------------------------------------------------- # opt b3lyp/gen geom=connectivity gfinput integral=grid=ultrafine pseu do=cards ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,75=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------- Al2Cl4Br2 Isomer 4 Optimisation ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -1.05751 1.21457 0.26382 Al 1.06709 -1.20571 0.65902 Cl 1.78556 -1.59958 2.58603 Br 1.74266 -2.42983 -1.13521 Cl -1.22457 -1.03575 0.70023 Br 1.23364 1.04183 0.20836 Cl -1.85846 1.67937 -1.7758 Cl -1.68841 2.38746 2.0649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 2.2983 estimate D2E/DX2 ! ! R2 R(1,6) 2.2983 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) 2.094 estimate D2E/DX2 ! ! R6 R(2,4) 2.2747 estimate D2E/DX2 ! ! R7 R(2,5) 2.2983 estimate D2E/DX2 ! ! R8 R(2,6) 2.2983 estimate D2E/DX2 ! ! A1 A(5,1,6) 90.1981 estimate D2E/DX2 ! ! A2 A(5,1,7) 110.4918 estimate D2E/DX2 ! ! A3 A(5,1,8) 109.8479 estimate D2E/DX2 ! ! A4 A(6,1,7) 110.4918 estimate D2E/DX2 ! ! A5 A(6,1,8) 109.8479 estimate D2E/DX2 ! ! A6 A(7,1,8) 121.5182 estimate D2E/DX2 ! ! A7 A(3,2,4) 121.5182 estimate D2E/DX2 ! ! A8 A(3,2,5) 109.8479 estimate D2E/DX2 ! ! A9 A(3,2,6) 109.8479 estimate D2E/DX2 ! ! A10 A(4,2,5) 110.4918 estimate D2E/DX2 ! ! A11 A(4,2,6) 110.4918 estimate D2E/DX2 ! ! A12 A(5,2,6) 90.1981 estimate D2E/DX2 ! ! A13 A(1,5,2) 89.8008 estimate D2E/DX2 ! ! A14 A(1,6,2) 89.8008 estimate D2E/DX2 ! ! D1 D(6,1,5,2) 0.3619 estimate D2E/DX2 ! ! D2 D(7,1,5,2) 112.3872 estimate D2E/DX2 ! ! D3 D(8,1,5,2) -110.8745 estimate D2E/DX2 ! ! D4 D(5,1,6,2) -0.3619 estimate D2E/DX2 ! ! D5 D(7,1,6,2) -112.3872 estimate D2E/DX2 ! ! D6 D(8,1,6,2) 110.8745 estimate D2E/DX2 ! ! D7 D(3,2,5,1) 110.8745 estimate D2E/DX2 ! ! D8 D(4,2,5,1) -112.3872 estimate D2E/DX2 ! ! D9 D(6,2,5,1) -0.3619 estimate D2E/DX2 ! ! D10 D(3,2,6,1) -110.8745 estimate D2E/DX2 ! ! D11 D(4,2,6,1) 112.3872 estimate D2E/DX2 ! ! D12 D(5,2,6,1) 0.3619 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.057512 1.214566 0.263817 2 13 0 1.067092 -1.205714 0.659022 3 17 0 1.785557 -1.599584 2.586034 4 35 0 1.742655 -2.429834 -1.135211 5 17 0 -1.224572 -1.035753 0.700235 6 35 0 1.233644 1.041834 0.208362 7 17 0 -1.858455 1.679365 -1.775803 8 17 0 -1.688409 2.387458 2.064898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.244670 0.000000 3 Cl 4.625491 2.093968 0.000000 4 Br 4.804151 2.274671 3.812981 0.000000 5 Cl 2.298327 2.298327 3.596528 3.757227 0.000000 6 Br 2.298327 2.298327 3.596528 3.757227 3.255938 7 Cl 2.240000 4.776074 6.561704 5.501261 3.728866 8 Cl 2.240000 4.741325 5.313805 6.724522 3.714273 6 7 8 6 Br 0.000000 7 Cl 3.728866 0.000000 8 Cl 3.714273 3.909130 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 1.916002 -0.237785 -0.205518 2 13 0 -1.235861 0.531950 -0.171646 3 17 0 -1.770402 2.556042 -0.216566 4 35 0 -2.806857 -1.111534 -0.100524 5 17 0 0.310233 0.096497 -1.815508 6 35 0 0.366470 0.183570 1.438780 7 17 0 2.544085 -2.387421 -0.158856 8 17 0 3.420304 1.420445 -0.275882 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5655304 0.2796800 0.2374767 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 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 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 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 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 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 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 **** 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 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 784.7301568766 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 692 LenP2D= 4101. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.24D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.38925935 A.U. after 12 cycles NFock= 12 Conv=0.37D-08 -V/T= 2.0097 ********************************************************************** 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 -- -101.59518-101.53847-101.53270-101.53207 -56.17802 Alpha occ. eigenvalues -- -56.15981 -9.53096 -9.47230 -9.46414 -9.46351 Alpha occ. eigenvalues -- -7.28909 -7.28793 -7.28465 -7.23188 -7.22728 Alpha occ. eigenvalues -- -7.22706 -7.22437 -7.22373 -7.21907 -7.21892 Alpha occ. eigenvalues -- -7.21844 -7.21829 -4.26308 -4.25139 -2.81775 Alpha occ. eigenvalues -- -2.81651 -2.81400 -2.80545 -2.80447 -2.80246 Alpha occ. eigenvalues -- -0.90988 -0.87092 -0.83786 -0.82092 -0.81529 Alpha occ. eigenvalues -- -0.78139 -0.51960 -0.51041 -0.46706 -0.43617 Alpha occ. eigenvalues -- -0.42703 -0.40627 -0.40491 -0.39886 -0.39011 Alpha occ. eigenvalues -- -0.37177 -0.35477 -0.35236 -0.34365 -0.34130 Alpha occ. eigenvalues -- -0.33499 -0.33045 -0.32388 -0.32042 Alpha virt. eigenvalues -- -0.07649 -0.05006 -0.03581 0.00478 0.02140 Alpha virt. eigenvalues -- 0.02484 0.03066 0.04066 0.08397 0.11432 Alpha virt. eigenvalues -- 0.13221 0.14223 0.14710 0.17197 0.17474 Alpha virt. eigenvalues -- 0.19407 0.28740 0.32528 0.33084 0.33885 Alpha virt. eigenvalues -- 0.34503 0.34650 0.37065 0.38727 0.39488 Alpha virt. eigenvalues -- 0.41862 0.43543 0.44353 0.47080 0.47368 Alpha virt. eigenvalues -- 0.49053 0.50433 0.52598 0.52679 0.53785 Alpha virt. eigenvalues -- 0.54631 0.56554 0.58089 0.58972 0.59089 Alpha virt. eigenvalues -- 0.60759 0.62586 0.64000 0.64143 0.65623 Alpha virt. eigenvalues -- 0.67441 0.69738 0.74025 0.81443 0.82689 Alpha virt. eigenvalues -- 0.84231 0.85507 0.85885 0.86210 0.86304 Alpha virt. eigenvalues -- 0.86561 0.87098 0.90068 0.90785 0.93565 Alpha virt. eigenvalues -- 0.94135 0.95619 0.97440 1.04904 1.08937 Alpha virt. eigenvalues -- 1.16954 1.19114 1.24682 19.31692 19.81856 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.288272 -0.053017 -0.005775 -0.002871 0.202647 0.253407 2 Al -0.053017 11.344757 0.420354 0.451503 0.195647 0.245520 3 Cl -0.005775 0.420354 16.829342 -0.017320 -0.018312 -0.022902 4 Br -0.002871 0.451503 -0.017320 6.760884 -0.017961 -0.023823 5 Cl 0.202647 0.195647 -0.018312 -0.017961 16.882926 -0.063240 6 Br 0.253407 0.245520 -0.022902 -0.023823 -0.063240 6.602319 7 Cl 0.375016 -0.005210 -0.000002 0.000019 -0.014407 -0.018205 8 Cl 0.375686 -0.005322 0.000047 -0.000003 -0.014881 -0.018825 7 8 1 Al 0.375016 0.375686 2 Al -0.005210 -0.005322 3 Cl -0.000002 0.000047 4 Br 0.000019 -0.000003 5 Cl -0.014407 -0.014881 6 Br -0.018205 -0.018825 7 Cl 16.938306 -0.011627 8 Cl -0.011627 16.940909 Mulliken charges: 1 1 Al 0.566635 2 Al 0.405767 3 Cl -0.185432 4 Br -0.150428 5 Cl -0.152419 6 Br 0.045749 7 Cl -0.263889 8 Cl -0.265985 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.566635 2 Al 0.405767 3 Cl -0.185432 4 Br -0.150428 5 Cl -0.152419 6 Br 0.045749 7 Cl -0.263889 8 Cl -0.265985 Electronic spatial extent (au): = 3170.6780 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.6733 Y= 0.2296 Z= 0.5072 Tot= 0.8737 Quadrupole moment (field-independent basis, Debye-Ang): XX= -120.3719 YY= -116.7179 ZZ= -102.1166 XY= 0.3724 XZ= 0.5769 YZ= 0.4174 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.3031 YY= -3.6491 ZZ= 10.9522 XY= 0.3724 XZ= 0.5769 YZ= 0.4174 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -107.2745 YYY= -32.1521 ZZZ= 47.0445 XYY= -37.3244 XXY= -12.0327 XXZ= 19.2042 XZZ= -27.5199 YZZ= -9.7383 YYZ= 18.1621 XYZ= 0.2614 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3076.3930 YYYY= -1392.9380 ZZZZ= -568.9052 XXXY= 108.7166 XXXZ= 36.2308 YYYX= 142.3694 YYYZ= 12.6867 ZZZX= 28.4806 ZZZY= 13.5959 XXYY= -759.9643 XXZZ= -569.7102 YYZZ= -330.5407 XXYZ= 6.0117 YYXZ= 10.8126 ZZXY= 32.6085 N-N= 7.847301568766D+02 E-N=-7.153183738714D+03 KE= 2.329771982742D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 692 LenP2D= 4101. 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 -0.050228864 0.023634738 -0.001960616 2 13 -0.002117016 -0.031191426 0.006261311 3 17 0.000091615 -0.001209170 0.000682523 4 35 0.000099688 -0.001426277 -0.000264571 5 17 -0.005305551 -0.000338904 0.000087383 6 35 0.036901722 0.035898334 -0.008679267 7 17 0.011800400 -0.007142860 0.032843832 8 17 0.008758005 -0.018224435 -0.028970594 ------------------------------------------------------------------- Cartesian Forces: Max 0.050228864 RMS 0.019766521 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035606946 RMS 0.012078090 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 --- 0.00897 0.10500 0.11355 0.11430 0.11441 Eigenvalues --- 0.13824 0.13833 0.13896 0.13927 0.14886 Eigenvalues --- 0.15300 0.16365 0.16984 0.17088 0.17088 Eigenvalues --- 0.18051 0.25000 0.25724 RFO step: Lambda=-2.92374772D-02 EMin= 8.96970311D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.714 Iteration 1 RMS(Cart)= 0.05111646 RMS(Int)= 0.00056102 Iteration 2 RMS(Cart)= 0.00113753 RMS(Int)= 0.00026373 Iteration 3 RMS(Cart)= 0.00000025 RMS(Int)= 0.00026373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34321 -0.00009 0.00000 0.00603 0.00580 4.34901 R2 4.34321 0.03081 0.00000 0.15292 0.15314 4.49635 R3 4.23299 -0.03561 0.00000 -0.12704 -0.12704 4.10595 R4 4.23299 -0.03530 0.00000 -0.12596 -0.12596 4.10703 R5 3.95703 0.00089 0.00000 0.00221 0.00221 3.95924 R6 4.29850 0.00101 0.00000 0.00500 0.00500 4.30350 R7 4.34321 0.00395 0.00000 0.02134 0.02110 4.36431 R8 4.34321 0.03536 0.00000 0.17515 0.17537 4.51858 A1 1.57425 0.00555 0.00000 0.01739 0.01735 1.59160 A2 1.92845 -0.00156 0.00000 -0.00520 -0.00526 1.92318 A3 1.91721 -0.00106 0.00000 -0.00314 -0.00323 1.91398 A4 1.92845 0.00026 0.00000 0.00283 0.00284 1.93128 A5 1.91721 0.00089 0.00000 0.00543 0.00542 1.92263 A6 2.12089 -0.00199 0.00000 -0.00971 -0.00976 2.11113 A7 2.12089 -0.00133 0.00000 -0.00613 -0.00619 2.11471 A8 1.91721 -0.00133 0.00000 -0.00463 -0.00467 1.91254 A9 1.91721 0.00096 0.00000 0.00522 0.00522 1.92242 A10 1.92845 -0.00147 0.00000 -0.00473 -0.00478 1.92366 A11 1.92845 0.00095 0.00000 0.00576 0.00576 1.93421 A12 1.57425 0.00357 0.00000 0.00872 0.00871 1.58296 A13 1.56732 0.00259 0.00000 0.02144 0.02044 1.58776 A14 1.56732 -0.01171 0.00000 -0.04755 -0.04650 1.52082 D1 0.00632 0.00012 0.00000 0.00020 0.00020 0.00652 D2 1.96153 0.00240 0.00000 0.00948 0.00943 1.97096 D3 -1.93513 -0.00284 0.00000 -0.01194 -0.01190 -1.94703 D4 -0.00632 -0.00007 0.00000 0.00002 0.00001 -0.00630 D5 -1.96153 -0.00067 0.00000 -0.00185 -0.00188 -1.96341 D6 1.93513 0.00108 0.00000 0.00420 0.00425 1.93937 D7 1.93513 0.00211 0.00000 0.00815 0.00811 1.94323 D8 -1.96153 -0.00235 0.00000 -0.00918 -0.00913 -1.97066 D9 -0.00632 -0.00011 0.00000 -0.00017 -0.00017 -0.00649 D10 -1.93513 -0.00003 0.00000 0.00078 0.00078 -1.93435 D11 1.96153 0.00008 0.00000 -0.00073 -0.00071 1.96082 D12 0.00632 0.00007 0.00000 -0.00004 -0.00004 0.00628 Item Value Threshold Converged? Maximum Force 0.035607 0.000450 NO RMS Force 0.012078 0.000300 NO Maximum Displacement 0.143683 0.001800 NO RMS Displacement 0.050776 0.001200 NO Predicted change in Energy=-1.475351D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.074287 1.236233 0.261694 2 13 0 1.078836 -1.216459 0.660270 3 17 0 1.777988 -1.635261 2.590398 4 35 0 1.733456 -2.466369 -1.127288 5 17 0 -1.221910 -1.018908 0.696395 6 35 0 1.301119 1.117868 0.192280 7 17 0 -1.877723 1.674247 -1.708987 8 17 0 -1.717479 2.360987 2.006592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.287933 0.000000 3 Cl 4.669456 2.095138 0.000000 4 Br 4.849944 2.277315 3.809713 0.000000 5 Cl 2.301395 2.309495 3.600907 3.762334 0.000000 6 Br 2.379366 2.391131 3.682132 3.843817 3.344491 7 Cl 2.172774 4.765585 6.542307 5.524824 3.670018 8 Cl 2.173347 4.736041 5.341266 6.710702 3.658674 6 7 8 6 Br 0.000000 7 Cl 3.745585 0.000000 8 Cl 3.734837 3.781907 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 1.944298 -0.233176 -0.219978 2 13 0 -1.254732 0.524961 -0.175951 3 17 0 -1.809886 2.543065 -0.269036 4 35 0 -2.821450 -1.126588 -0.113154 5 17 0 0.312065 0.076966 -1.812475 6 35 0 0.390414 0.201144 1.528791 7 17 0 2.574115 -2.312400 -0.186715 8 17 0 3.401465 1.374565 -0.343551 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5608505 0.2733610 0.2372864 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 786.6236097564 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4107. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.46D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.003885 -0.001617 -0.002831 Ang= 0.58 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40494329 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4107. 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 -0.027817298 0.014317023 -0.001137541 2 13 -0.001762463 -0.013907140 0.002605154 3 17 -0.000144599 -0.000208854 -0.000026628 4 35 -0.000181632 -0.000140923 0.000226014 5 17 -0.000705841 0.000871352 -0.000281371 6 35 0.016729201 0.014898615 -0.003684165 7 17 0.007862807 -0.004508668 0.020186445 8 17 0.006019825 -0.011321404 -0.017887908 ------------------------------------------------------------------- Cartesian Forces: Max 0.027817298 RMS 0.010556046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022125010 RMS 0.006471146 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= -1.57D-02 DEPred=-1.48D-02 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0197D-01 Trust test= 1.06D+00 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00875 0.10323 0.10847 0.11414 0.11605 Eigenvalues --- 0.13932 0.14026 0.14068 0.14149 0.14469 Eigenvalues --- 0.14923 0.15327 0.16418 0.16812 0.17088 Eigenvalues --- 0.17965 0.25084 0.25732 RFO step: Lambda=-1.56643187D-03 EMin= 8.75024351D-03 Quartic linear search produced a step of 1.17765. Iteration 1 RMS(Cart)= 0.05919989 RMS(Int)= 0.00196210 Iteration 2 RMS(Cart)= 0.00221220 RMS(Int)= 0.00051208 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00051208 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34901 -0.00093 0.00683 -0.01325 -0.00687 4.34213 R2 4.49635 0.01409 0.18035 -0.01791 0.16285 4.65920 R3 4.10595 -0.02213 -0.14961 -0.05779 -0.20740 3.89855 R4 4.10703 -0.02200 -0.14833 -0.05813 -0.20646 3.90057 R5 3.95924 -0.00003 0.00260 -0.00398 -0.00138 3.95786 R6 4.30350 -0.00015 0.00589 -0.01202 -0.00613 4.29737 R7 4.36431 0.00052 0.02485 -0.01957 0.00485 4.36916 R8 4.51858 0.01475 0.20653 -0.04641 0.16055 4.67913 A1 1.59160 0.00169 0.02043 -0.01221 0.00810 1.59970 A2 1.92318 -0.00075 -0.00620 -0.00053 -0.00683 1.91635 A3 1.91398 -0.00034 -0.00380 0.00220 -0.00174 1.91225 A4 1.93128 0.00009 0.00334 -0.00180 0.00158 1.93286 A5 1.92263 0.00053 0.00639 0.00071 0.00707 1.92970 A6 2.11113 -0.00062 -0.01149 0.00664 -0.00495 2.10618 A7 2.11471 -0.00019 -0.00729 0.00670 -0.00067 2.11404 A8 1.91254 -0.00049 -0.00550 0.00182 -0.00372 1.90881 A9 1.92242 0.00020 0.00614 -0.00504 0.00110 1.92353 A10 1.92366 -0.00059 -0.00563 0.00191 -0.00381 1.91986 A11 1.93421 0.00021 0.00678 -0.00423 0.00257 1.93677 A12 1.58296 0.00121 0.01025 -0.00411 0.00612 1.58908 A13 1.58776 0.00169 0.02407 0.00512 0.02726 1.61502 A14 1.52082 -0.00460 -0.05476 0.01121 -0.04146 1.47936 D1 0.00652 0.00009 0.00024 -0.00110 -0.00087 0.00565 D2 1.97096 0.00074 0.01111 -0.00810 0.00289 1.97384 D3 -1.94703 -0.00109 -0.01402 0.00258 -0.01137 -1.95840 D4 -0.00630 -0.00007 0.00002 0.00103 0.00101 -0.00529 D5 -1.96341 0.00003 -0.00221 0.00700 0.00475 -1.95866 D6 1.93937 0.00033 0.00500 -0.00139 0.00367 1.94304 D7 1.94323 0.00052 0.00955 -0.00566 0.00383 1.94706 D8 -1.97066 -0.00070 -0.01076 0.00696 -0.00373 -1.97439 D9 -0.00649 -0.00009 -0.00020 0.00105 0.00086 -0.00562 D10 -1.93435 0.00008 0.00092 -0.00056 0.00036 -1.93398 D11 1.96082 -0.00004 -0.00084 -0.00136 -0.00216 1.95866 D12 0.00628 0.00007 -0.00004 -0.00102 -0.00102 0.00526 Item Value Threshold Converged? Maximum Force 0.022125 0.000450 NO RMS Force 0.006471 0.000300 NO Maximum Displacement 0.193028 0.001800 NO RMS Displacement 0.060135 0.001200 NO Predicted change in Energy=-6.254274D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.097354 1.260502 0.260833 2 13 0 1.084279 -1.224644 0.660291 3 17 0 1.765291 -1.661479 2.592115 4 35 0 1.714129 -2.488779 -1.122026 5 17 0 -1.215953 -0.993274 0.692250 6 35 0 1.365766 1.187895 0.179213 7 17 0 -1.879018 1.656554 -1.606841 8 17 0 -1.737141 2.315563 1.915520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.330922 0.000000 3 Cl 4.708246 2.094408 0.000000 4 Br 4.886087 2.274071 3.805507 0.000000 5 Cl 2.297758 2.312060 3.597749 3.756796 0.000000 6 Br 2.465542 2.476089 3.755083 3.915675 3.418476 7 Cl 2.063023 4.714055 6.474686 5.507226 3.570302 8 Cl 2.064091 4.697774 5.342440 6.649786 3.566010 6 7 8 6 Br 0.000000 7 Cl 3.733397 0.000000 8 Cl 3.730205 3.586287 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 1.976970 -0.232574 -0.235560 2 13 0 -1.268332 0.516173 -0.186230 3 17 0 -1.836858 2.526525 -0.333915 4 35 0 -2.822134 -1.142881 -0.118096 5 17 0 0.318557 0.047538 -1.801094 6 35 0 0.410838 0.231923 1.611159 7 17 0 2.581059 -2.204898 -0.202759 8 17 0 3.359775 1.289466 -0.413639 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5617845 0.2698978 0.2399057 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 794.9578509721 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4125. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.60D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.006959 -0.001433 -0.002381 Ang= 0.86 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41039460 A.U. after 10 cycles NFock= 10 Conv=0.97D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4125. 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 0.003291037 -0.005850468 0.001387942 2 13 -0.001428759 -0.001316081 0.000623703 3 17 0.000017022 0.000194973 0.000127358 4 35 0.000136800 -0.000161702 -0.000522034 5 17 0.001985990 -0.000636337 -0.000000803 6 35 0.002414271 0.000598813 -0.000231148 7 17 -0.003616803 0.001765080 -0.010439768 8 17 -0.002799559 0.005405722 0.009054752 ------------------------------------------------------------------- Cartesian Forces: Max 0.010439768 RMS 0.003572714 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011160504 RMS 0.002771583 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 DE= -5.45D-03 DEPred=-6.25D-03 R= 8.72D-01 TightC=F SS= 1.41D+00 RLast= 3.75D-01 DXNew= 8.4853D-01 1.1264D+00 Trust test= 8.72D-01 RLast= 3.75D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00853 0.09789 0.10274 0.11438 0.11540 Eigenvalues --- 0.14064 0.14134 0.14237 0.14257 0.14886 Eigenvalues --- 0.15214 0.16367 0.16719 0.17087 0.17903 Eigenvalues --- 0.18539 0.25101 0.25731 RFO step: Lambda=-5.63459356D-04 EMin= 8.52629275D-03 Quartic linear search produced a step of -0.20015. Iteration 1 RMS(Cart)= 0.01535608 RMS(Int)= 0.00005227 Iteration 2 RMS(Cart)= 0.00005030 RMS(Int)= 0.00004247 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004247 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34213 0.00090 0.00138 0.00404 0.00546 4.34759 R2 4.65920 0.00244 -0.03259 0.04702 0.01439 4.67359 R3 3.89855 0.01116 0.04151 0.01600 0.05751 3.95606 R4 3.90057 0.01089 0.04132 0.01489 0.05622 3.95678 R5 3.95786 0.00008 0.00028 -0.00001 0.00026 3.95812 R6 4.29737 0.00054 0.00123 0.00254 0.00377 4.30114 R7 4.36916 -0.00125 -0.00097 -0.00524 -0.00617 4.36299 R8 4.67913 0.00098 -0.03213 0.03626 0.00408 4.68321 A1 1.59970 -0.00119 -0.00162 -0.00421 -0.00582 1.59388 A2 1.91635 0.00009 0.00137 -0.00087 0.00048 1.91683 A3 1.91225 0.00027 0.00035 0.00119 0.00153 1.91377 A4 1.93286 -0.00062 -0.00032 -0.00349 -0.00382 1.92904 A5 1.92970 -0.00047 -0.00141 -0.00140 -0.00282 1.92688 A6 2.10618 0.00129 0.00099 0.00608 0.00707 2.11326 A7 2.11404 0.00033 0.00013 0.00154 0.00168 2.11572 A8 1.90881 0.00012 0.00075 -0.00031 0.00044 1.90925 A9 1.92353 -0.00020 -0.00022 -0.00132 -0.00155 1.92198 A10 1.91986 0.00011 0.00076 -0.00004 0.00072 1.92058 A11 1.93677 -0.00017 -0.00051 -0.00062 -0.00113 1.93564 A12 1.58908 -0.00037 -0.00123 0.00042 -0.00082 1.58826 A13 1.61502 0.00123 -0.00546 0.01086 0.00556 1.62058 A14 1.47936 0.00033 0.00830 -0.00705 0.00108 1.48044 D1 0.00565 0.00003 0.00017 -0.00148 -0.00130 0.00434 D2 1.97384 -0.00111 -0.00058 -0.00710 -0.00767 1.96618 D3 -1.95840 0.00096 0.00228 0.00149 0.00376 -1.95464 D4 -0.00529 -0.00002 -0.00020 0.00143 0.00123 -0.00406 D5 -1.95866 0.00050 -0.00095 0.00478 0.00382 -1.95484 D6 1.94304 -0.00031 -0.00074 0.00072 0.00000 1.94304 D7 1.94706 -0.00037 -0.00077 0.00015 -0.00061 1.94645 D8 -1.97439 0.00028 0.00075 0.00196 0.00271 -1.97168 D9 -0.00562 -0.00003 -0.00017 0.00146 0.00129 -0.00433 D10 -1.93398 0.00007 -0.00007 -0.00104 -0.00111 -1.93509 D11 1.95866 -0.00004 0.00043 -0.00139 -0.00097 1.95770 D12 0.00526 0.00002 0.00020 -0.00141 -0.00121 0.00404 Item Value Threshold Converged? Maximum Force 0.011161 0.000450 NO RMS Force 0.002772 0.000300 NO Maximum Displacement 0.059242 0.001800 NO RMS Displacement 0.015362 0.001200 NO Predicted change in Energy=-7.067387D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.101451 1.260934 0.261792 2 13 0 1.086687 -1.229960 0.661381 3 17 0 1.769421 -1.665565 2.593025 4 35 0 1.716377 -2.491938 -1.125064 5 17 0 -1.209982 -0.996018 0.694653 6 35 0 1.369240 1.184940 0.181654 7 17 0 -1.885626 1.658035 -1.638191 8 17 0 -1.744665 2.331909 1.942104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.339486 0.000000 3 Cl 4.716031 2.094547 0.000000 4 Br 4.893625 2.276067 3.809185 0.000000 5 Cl 2.300647 2.308793 3.595685 3.756690 0.000000 6 Br 2.473158 2.478249 3.755028 3.917582 3.416450 7 Cl 2.093455 4.739535 6.504527 5.519058 3.597590 8 Cl 2.093839 4.726914 5.362117 6.682502 3.594039 6 7 8 6 Br 0.000000 7 Cl 3.758963 0.000000 8 Cl 3.756478 3.645886 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 1.980589 -0.234459 -0.238292 2 13 0 -1.272391 0.519047 -0.188070 3 17 0 -1.838786 2.530418 -0.331979 4 35 0 -2.826628 -1.142336 -0.120009 5 17 0 0.314568 0.052402 -1.798761 6 35 0 0.407150 0.232967 1.611658 7 17 0 2.581670 -2.239433 -0.201766 8 17 0 3.382264 1.311219 -0.412494 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5568781 0.2687738 0.2380870 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.9685533621 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.73D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000351 0.000249 0.000501 Ang= -0.08 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41107504 A.U. after 9 cycles NFock= 9 Conv=0.62D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.001845868 0.000334255 0.000183279 2 13 -0.000641337 -0.001295822 0.000228449 3 17 -0.000041654 0.000155822 -0.000015701 4 35 -0.000048782 0.000132672 -0.000023672 5 17 0.000957857 0.000221729 -0.000123492 6 35 0.001071307 0.000753595 -0.000209100 7 17 0.000286417 -0.000203955 -0.000144289 8 17 0.000262061 -0.000098295 0.000104527 ------------------------------------------------------------------- Cartesian Forces: Max 0.001845868 RMS 0.000602666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001009324 RMS 0.000339813 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 4 DE= -6.80D-04 DEPred=-7.07D-04 R= 9.63D-01 TightC=F SS= 1.41D+00 RLast= 8.38D-02 DXNew= 1.4270D+00 2.5147D-01 Trust test= 9.63D-01 RLast= 8.38D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00850 0.08936 0.10320 0.11446 0.11535 Eigenvalues --- 0.14048 0.14108 0.14122 0.14167 0.14845 Eigenvalues --- 0.15190 0.16187 0.16768 0.17088 0.17913 Eigenvalues --- 0.19704 0.25083 0.25734 RFO step: Lambda=-3.67894370D-05 EMin= 8.50463948D-03 Quartic linear search produced a step of 0.03014. Iteration 1 RMS(Cart)= 0.00304420 RMS(Int)= 0.00000687 Iteration 2 RMS(Cart)= 0.00000663 RMS(Int)= 0.00000256 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34759 -0.00009 0.00016 -0.00027 -0.00011 4.34748 R2 4.67359 0.00101 0.00043 0.01204 0.01247 4.68606 R3 3.95606 -0.00001 0.00173 -0.00145 0.00029 3.95634 R4 3.95678 -0.00005 0.00169 -0.00169 0.00001 3.95679 R5 3.95812 -0.00006 0.00001 -0.00030 -0.00029 3.95783 R6 4.30114 -0.00007 0.00011 -0.00071 -0.00059 4.30055 R7 4.36299 -0.00065 -0.00019 -0.00466 -0.00485 4.35814 R8 4.68321 0.00087 0.00012 0.00982 0.00994 4.69316 A1 1.59388 -0.00037 -0.00018 -0.00248 -0.00265 1.59123 A2 1.91683 -0.00005 0.00001 -0.00047 -0.00046 1.91637 A3 1.91377 0.00009 0.00005 0.00084 0.00088 1.91465 A4 1.92904 -0.00033 -0.00012 -0.00270 -0.00282 1.92622 A5 1.92688 -0.00021 -0.00008 -0.00151 -0.00160 1.92528 A6 2.11326 0.00061 0.00021 0.00445 0.00466 2.11791 A7 2.11572 0.00025 0.00005 0.00185 0.00190 2.11762 A8 1.90925 0.00005 0.00001 0.00022 0.00023 1.90948 A9 1.92198 -0.00013 -0.00005 -0.00123 -0.00128 1.92071 A10 1.92058 0.00003 0.00002 0.00029 0.00031 1.92089 A11 1.93564 -0.00012 -0.00003 -0.00091 -0.00094 1.93470 A12 1.58826 -0.00021 -0.00002 -0.00099 -0.00101 1.58725 A13 1.62058 0.00059 0.00017 0.00469 0.00487 1.62545 A14 1.48044 -0.00001 0.00003 -0.00122 -0.00119 1.47925 D1 0.00434 0.00002 -0.00004 -0.00086 -0.00090 0.00344 D2 1.96618 -0.00049 -0.00023 -0.00484 -0.00507 1.96111 D3 -1.95464 0.00038 0.00011 0.00161 0.00172 -1.95292 D4 -0.00406 -0.00002 0.00004 0.00082 0.00085 -0.00321 D5 -1.95484 0.00025 0.00012 0.00281 0.00292 -1.95192 D6 1.94304 -0.00011 0.00000 0.00045 0.00045 1.94349 D7 1.94645 -0.00023 -0.00002 -0.00081 -0.00083 1.94562 D8 -1.97168 0.00018 0.00008 0.00218 0.00226 -1.96941 D9 -0.00433 -0.00002 0.00004 0.00086 0.00090 -0.00344 D10 -1.93509 0.00007 -0.00003 -0.00045 -0.00048 -1.93558 D11 1.95770 -0.00006 -0.00003 -0.00107 -0.00110 1.95660 D12 0.00404 0.00002 -0.00004 -0.00081 -0.00085 0.00320 Item Value Threshold Converged? Maximum Force 0.001009 0.000450 NO RMS Force 0.000340 0.000300 NO Maximum Displacement 0.007640 0.001800 NO RMS Displacement 0.003043 0.001200 NO Predicted change in Energy=-1.884106D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.105494 1.262560 0.262400 2 13 0 1.086772 -1.232545 0.661720 3 17 0 1.769862 -1.667298 2.593263 4 35 0 1.714528 -2.491912 -1.126846 5 17 0 -1.206899 -0.994599 0.695601 6 35 0 1.371840 1.187554 0.182465 7 17 0 -1.884291 1.655093 -1.640909 8 17 0 -1.746319 2.333484 1.943660 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.345300 0.000000 3 Cl 4.720664 2.094393 0.000000 4 Br 4.896794 2.275753 3.810808 0.000000 5 Cl 2.300590 2.306229 3.593710 3.754730 0.000000 6 Br 2.479758 2.483511 3.757732 3.920485 3.416870 7 Cl 2.093607 4.740017 6.505331 5.514835 3.597083 8 Cl 2.093842 4.731420 5.365796 6.685052 3.595102 6 7 8 6 Br 0.000000 7 Cl 3.761073 0.000000 8 Cl 3.760037 3.650806 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 1.984075 -0.235815 -0.241266 2 13 0 -1.274341 0.519912 -0.189965 3 17 0 -1.839260 2.531525 -0.334061 4 35 0 -2.826428 -1.142970 -0.119940 5 17 0 0.313302 0.052946 -1.796210 6 35 0 0.408154 0.235248 1.614475 7 17 0 2.576892 -2.243350 -0.201785 8 17 0 3.385127 1.310467 -0.415161 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5559226 0.2686439 0.2379395 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.7328484230 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.77D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000302 -0.000100 0.000201 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41110101 A.U. after 8 cycles NFock= 8 Conv=0.22D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000776290 0.000318610 0.000067535 2 13 -0.000285798 -0.000464978 0.000087571 3 17 -0.000018677 0.000090463 0.000002901 4 35 -0.000020155 0.000062058 -0.000039537 5 17 0.000430527 0.000108232 -0.000061835 6 35 0.000270081 0.000201622 -0.000058389 7 17 0.000210911 -0.000168904 0.000040994 8 17 0.000189402 -0.000147103 -0.000039240 ------------------------------------------------------------------- Cartesian Forces: Max 0.000776290 RMS 0.000248349 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000379988 RMS 0.000150683 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 Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -2.60D-05 DEPred=-1.88D-05 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 2.00D-02 DXNew= 1.4270D+00 5.9907D-02 Trust test= 1.38D+00 RLast= 2.00D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00843 0.06054 0.10369 0.11443 0.11490 Eigenvalues --- 0.13832 0.14039 0.14106 0.14126 0.14596 Eigenvalues --- 0.15049 0.15816 0.16799 0.17088 0.17913 Eigenvalues --- 0.20259 0.25103 0.25732 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.77061982D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.60157 -0.60157 Iteration 1 RMS(Cart)= 0.00244432 RMS(Int)= 0.00000558 Iteration 2 RMS(Cart)= 0.00000462 RMS(Int)= 0.00000287 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34748 -0.00006 -0.00007 -0.00016 -0.00022 4.34726 R2 4.68606 0.00026 0.00750 -0.00107 0.00643 4.69250 R3 3.95634 -0.00015 0.00017 -0.00101 -0.00084 3.95550 R4 3.95679 -0.00016 0.00000 -0.00108 -0.00107 3.95571 R5 3.95783 -0.00002 -0.00018 0.00001 -0.00017 3.95766 R6 4.30055 -0.00001 -0.00036 0.00027 -0.00009 4.30046 R7 4.35814 -0.00030 -0.00291 -0.00082 -0.00374 4.35440 R8 4.69316 0.00025 0.00598 -0.00062 0.00536 4.69852 A1 1.59123 -0.00016 -0.00160 -0.00028 -0.00188 1.58935 A2 1.91637 -0.00008 -0.00028 -0.00059 -0.00088 1.91549 A3 1.91465 0.00001 0.00053 -0.00019 0.00033 1.91499 A4 1.92622 -0.00018 -0.00169 -0.00065 -0.00235 1.92387 A5 1.92528 -0.00012 -0.00096 -0.00034 -0.00131 1.92397 A6 2.11791 0.00038 0.00280 0.00154 0.00434 2.12225 A7 2.11762 0.00015 0.00114 0.00058 0.00172 2.11934 A8 1.90948 0.00003 0.00014 0.00008 0.00022 1.90970 A9 1.92071 -0.00008 -0.00077 -0.00042 -0.00119 1.91952 A10 1.92089 0.00001 0.00018 0.00011 0.00029 1.92118 A11 1.93470 -0.00008 -0.00056 -0.00033 -0.00089 1.93381 A12 1.58725 -0.00010 -0.00061 -0.00024 -0.00086 1.58639 A13 1.62545 0.00023 0.00293 0.00022 0.00315 1.62859 A14 1.47925 0.00002 -0.00072 0.00031 -0.00041 1.47884 D1 0.00344 0.00001 -0.00054 -0.00050 -0.00104 0.00240 D2 1.96111 -0.00026 -0.00305 -0.00141 -0.00446 1.95665 D3 -1.95292 0.00020 0.00103 0.00002 0.00105 -1.95187 D4 -0.00321 -0.00001 0.00051 0.00046 0.00097 -0.00223 D5 -1.95192 0.00017 0.00176 0.00133 0.00308 -1.94884 D6 1.94349 -0.00009 0.00027 0.00008 0.00035 1.94384 D7 1.94562 -0.00013 -0.00050 -0.00003 -0.00053 1.94509 D8 -1.96941 0.00011 0.00136 0.00093 0.00230 -1.96712 D9 -0.00344 -0.00001 0.00054 0.00050 0.00104 -0.00240 D10 -1.93558 0.00003 -0.00029 -0.00039 -0.00068 -1.93625 D11 1.95660 -0.00003 -0.00066 -0.00050 -0.00116 1.95544 D12 0.00320 0.00001 -0.00051 -0.00046 -0.00097 0.00223 Item Value Threshold Converged? Maximum Force 0.000380 0.000450 YES RMS Force 0.000151 0.000300 YES Maximum Displacement 0.006713 0.001800 NO RMS Displacement 0.002444 0.001200 NO Predicted change in Energy=-5.219068D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.108133 1.263762 0.262956 2 13 0 1.086327 -1.234098 0.661953 3 17 0 1.770270 -1.668030 2.593283 4 35 0 1.712601 -2.490772 -1.128968 5 17 0 -1.205046 -0.993350 0.696801 6 35 0 1.372638 1.188966 0.183711 7 17 0 -1.881803 1.651540 -1.642926 8 17 0 -1.746854 2.334319 1.944544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348754 0.000000 3 Cl 4.723455 2.094304 0.000000 4 Br 4.898012 2.275708 3.812530 0.000000 5 Cl 2.300471 2.304250 3.592262 3.753448 0.000000 6 Br 2.483163 2.486347 3.758533 3.921628 3.416170 7 Cl 2.093162 4.738055 6.504048 5.508415 3.595520 8 Cl 2.093274 4.733450 5.367477 6.685492 3.594969 6 7 8 6 Br 0.000000 7 Cl 3.760580 0.000000 8 Cl 3.760797 3.654359 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 1.986228 -0.237219 -0.243046 2 13 0 -1.275172 0.520912 -0.191470 3 17 0 -1.838563 2.532894 -0.335090 4 35 0 -2.825656 -1.143320 -0.119504 5 17 0 0.312773 0.053746 -1.794515 6 35 0 0.409095 0.237177 1.615366 7 17 0 2.570488 -2.246752 -0.201344 8 17 0 3.386825 1.308757 -0.416489 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5553701 0.2687502 0.2379441 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.7152932167 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.79D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000242 -0.000077 0.000276 Ang= 0.04 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41110669 A.U. after 7 cycles NFock= 7 Conv=0.84D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000023326 0.000176338 0.000000729 2 13 -0.000033548 0.000016757 -0.000020775 3 17 0.000000355 0.000024577 0.000010990 4 35 -0.000008708 0.000020881 -0.000009283 5 17 0.000033053 -0.000032889 -0.000003236 6 35 -0.000086848 -0.000059689 0.000014551 7 17 0.000061800 -0.000079781 0.000009663 8 17 0.000057223 -0.000066194 -0.000002638 ------------------------------------------------------------------- Cartesian Forces: Max 0.000176338 RMS 0.000052537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000151226 RMS 0.000046937 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 Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -5.68D-06 DEPred=-5.22D-06 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 1.32D-02 DXNew= 1.4270D+00 3.9643D-02 Trust test= 1.09D+00 RLast= 1.32D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00833 0.05924 0.10418 0.11421 0.11482 Eigenvalues --- 0.13206 0.14034 0.14089 0.14103 0.14399 Eigenvalues --- 0.15081 0.15726 0.16825 0.17088 0.17942 Eigenvalues --- 0.19567 0.25335 0.25740 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.99832808D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.63459 -0.98975 0.35517 Iteration 1 RMS(Cart)= 0.00124819 RMS(Int)= 0.00000146 Iteration 2 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34726 0.00003 -0.00010 0.00041 0.00031 4.34757 R2 4.69250 -0.00009 -0.00035 -0.00021 -0.00056 4.69194 R3 3.95550 -0.00005 -0.00064 0.00034 -0.00030 3.95521 R4 3.95571 -0.00005 -0.00068 0.00030 -0.00038 3.95533 R5 3.95766 0.00001 0.00000 0.00003 0.00003 3.95769 R6 4.30046 -0.00001 0.00016 -0.00024 -0.00009 4.30038 R7 4.35440 -0.00004 -0.00065 -0.00009 -0.00074 4.35366 R8 4.69852 -0.00006 -0.00013 -0.00018 -0.00031 4.69820 A1 1.58935 0.00000 -0.00025 0.00003 -0.00022 1.58913 A2 1.91549 -0.00008 -0.00039 -0.00038 -0.00077 1.91472 A3 1.91499 -0.00004 -0.00010 -0.00022 -0.00032 1.91467 A4 1.92387 -0.00005 -0.00049 -0.00013 -0.00062 1.92325 A5 1.92397 -0.00003 -0.00026 -0.00002 -0.00028 1.92369 A6 2.12225 0.00015 0.00110 0.00056 0.00166 2.12391 A7 2.11934 0.00005 0.00042 0.00009 0.00051 2.11985 A8 1.90970 0.00000 0.00006 0.00001 0.00006 1.90976 A9 1.91952 -0.00003 -0.00030 -0.00011 -0.00041 1.91911 A10 1.92118 -0.00001 0.00008 -0.00002 0.00006 1.92124 A11 1.93381 -0.00003 -0.00023 -0.00010 -0.00033 1.93348 A12 1.58639 0.00001 -0.00018 0.00013 -0.00005 1.58634 A13 1.62859 -0.00002 0.00027 -0.00016 0.00011 1.62870 A14 1.47884 0.00001 0.00016 0.00001 0.00017 1.47901 D1 0.00240 0.00000 -0.00034 -0.00036 -0.00070 0.00171 D2 1.95665 -0.00006 -0.00103 -0.00055 -0.00158 1.95506 D3 -1.95187 0.00004 0.00006 -0.00031 -0.00025 -1.95212 D4 -0.00223 0.00000 0.00032 0.00033 0.00065 -0.00158 D5 -1.94884 0.00009 0.00092 0.00076 0.00168 -1.94716 D6 1.94384 -0.00005 0.00007 0.00010 0.00017 1.94401 D7 1.94509 -0.00003 -0.00004 0.00029 0.00025 1.94534 D8 -1.96712 0.00003 0.00065 0.00041 0.00106 -1.96605 D9 -0.00240 0.00000 0.00034 0.00036 0.00070 -0.00170 D10 -1.93625 0.00000 -0.00026 -0.00037 -0.00063 -1.93688 D11 1.95544 0.00000 -0.00035 -0.00031 -0.00066 1.95478 D12 0.00223 0.00000 -0.00031 -0.00033 -0.00065 0.00158 Item Value Threshold Converged? Maximum Force 0.000151 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.004013 0.001800 NO RMS Displacement 0.001248 0.001200 NO Predicted change in Energy=-2.311534D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.108261 1.264107 0.263143 2 13 0 1.085853 -1.234089 0.661973 3 17 0 1.770601 -1.668067 2.593023 4 35 0 1.711506 -2.489435 -1.130038 5 17 0 -1.205083 -0.993042 0.697686 6 35 0 1.372226 1.188980 0.184664 7 17 0 -1.880119 1.649417 -1.643801 8 17 0 -1.746723 2.334468 1.944703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348758 0.000000 3 Cl 4.723752 2.094319 0.000000 4 Br 4.897052 2.275662 3.813046 0.000000 5 Cl 2.300635 2.303859 3.592027 3.753167 0.000000 6 Br 2.482865 2.486182 3.757874 3.921007 3.415689 7 Cl 2.093004 4.735841 6.502626 5.503983 3.594555 8 Cl 2.093072 4.733232 5.367697 6.684566 3.594545 6 7 8 6 Br 0.000000 7 Cl 3.759394 0.000000 8 Cl 3.760017 3.655743 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 1.986307 -0.237805 -0.242898 2 13 0 -1.274875 0.521322 -0.191901 3 17 0 -1.838052 2.533400 -0.335237 4 35 0 -2.824682 -1.143440 -0.119075 5 17 0 0.312953 0.054222 -1.794519 6 35 0 0.409340 0.238188 1.614850 7 17 0 2.566647 -2.248302 -0.200759 8 17 0 3.387179 1.307627 -0.416529 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5552666 0.2689271 0.2380323 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.7787626886 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.79D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000127 -0.000013 0.000142 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41110721 A.U. after 6 cycles NFock= 6 Conv=0.99D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000041538 0.000082880 -0.000005796 2 13 -0.000012077 0.000031390 -0.000008257 3 17 0.000004107 0.000003736 0.000006575 4 35 -0.000000218 -0.000001983 -0.000009249 5 17 -0.000022579 -0.000055488 0.000009345 6 35 -0.000029433 -0.000013756 0.000005830 7 17 0.000008704 -0.000029697 -0.000012001 8 17 0.000009959 -0.000017082 0.000013554 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082880 RMS 0.000026167 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000051719 RMS 0.000020505 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 Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -5.17D-07 DEPred=-2.31D-07 R= 2.24D+00 Trust test= 2.24D+00 RLast= 3.89D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00757 0.06059 0.07400 0.10545 0.11467 Eigenvalues --- 0.11562 0.14042 0.14071 0.14112 0.14148 Eigenvalues --- 0.15193 0.15543 0.16833 0.17086 0.17760 Eigenvalues --- 0.19825 0.25008 0.25745 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-4.85871697D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.90323 -1.22566 0.47418 -0.15175 Iteration 1 RMS(Cart)= 0.00095749 RMS(Int)= 0.00000060 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000044 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34757 0.00004 0.00034 0.00026 0.00060 4.34817 R2 4.69194 -0.00004 -0.00069 0.00001 -0.00068 4.69125 R3 3.95521 0.00000 0.00005 -0.00006 -0.00001 3.95520 R4 3.95533 0.00000 0.00000 -0.00007 -0.00006 3.95527 R5 3.95769 0.00001 0.00004 0.00002 0.00005 3.95774 R6 4.30038 0.00001 -0.00014 0.00025 0.00011 4.30049 R7 4.35366 0.00000 -0.00020 -0.00001 -0.00021 4.35345 R8 4.69820 -0.00002 -0.00050 0.00018 -0.00032 4.69788 A1 1.58913 0.00002 0.00000 0.00008 0.00008 1.58921 A2 1.91472 -0.00004 -0.00049 -0.00013 -0.00062 1.91410 A3 1.91467 -0.00003 -0.00026 -0.00008 -0.00034 1.91432 A4 1.92325 -0.00001 -0.00023 0.00002 -0.00022 1.92303 A5 1.92369 -0.00001 -0.00008 0.00004 -0.00004 1.92364 A6 2.12391 0.00005 0.00081 0.00007 0.00088 2.12480 A7 2.11985 0.00001 0.00019 -0.00003 0.00016 2.12001 A8 1.90976 0.00000 0.00002 0.00000 0.00002 1.90978 A9 1.91911 -0.00001 -0.00018 -0.00003 -0.00020 1.91891 A10 1.92124 -0.00001 0.00001 0.00000 0.00000 1.92124 A11 1.93348 -0.00001 -0.00015 0.00000 -0.00016 1.93332 A12 1.58634 0.00003 0.00007 0.00010 0.00018 1.58652 A13 1.62870 -0.00004 -0.00018 -0.00011 -0.00029 1.62841 A14 1.47901 -0.00001 0.00011 -0.00008 0.00003 1.47904 D1 0.00171 0.00000 -0.00043 -0.00022 -0.00065 0.00105 D2 1.95506 -0.00001 -0.00076 -0.00019 -0.00095 1.95411 D3 -1.95212 0.00000 -0.00031 -0.00028 -0.00058 -1.95270 D4 -0.00158 0.00000 0.00040 0.00020 0.00060 -0.00098 D5 -1.94716 0.00004 0.00096 0.00031 0.00127 -1.94589 D6 1.94401 -0.00002 0.00011 0.00016 0.00026 1.94427 D7 1.94534 0.00000 0.00027 0.00023 0.00050 1.94584 D8 -1.96605 0.00000 0.00056 0.00018 0.00075 -1.96531 D9 -0.00170 0.00000 0.00043 0.00022 0.00065 -0.00105 D10 -1.93688 -0.00001 -0.00042 -0.00024 -0.00066 -1.93755 D11 1.95478 0.00000 -0.00039 -0.00016 -0.00055 1.95422 D12 0.00158 0.00000 -0.00040 -0.00020 -0.00060 0.00098 Item Value Threshold Converged? Maximum Force 0.000052 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.003011 0.001800 NO RMS Displacement 0.000958 0.001200 YES Predicted change in Energy=-9.147785D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.108059 1.264356 0.263245 2 13 0 1.085508 -1.233924 0.661990 3 17 0 1.770974 -1.668316 2.592724 4 35 0 1.710649 -2.488456 -1.130845 5 17 0 -1.205311 -0.992952 0.698533 6 35 0 1.372087 1.189107 0.185506 7 17 0 -1.878985 1.647823 -1.644443 8 17 0 -1.746863 2.334700 1.944644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348453 0.000000 3 Cl 4.723968 2.094348 0.000000 4 Br 4.896142 2.275722 3.813297 0.000000 5 Cl 2.300951 2.303747 3.591984 3.753129 0.000000 6 Br 2.482505 2.486010 3.757483 3.920699 3.415781 7 Cl 2.092999 4.734165 6.501736 5.500733 3.594033 8 Cl 2.093039 4.733139 5.368364 6.684001 3.594349 6 7 8 6 Br 0.000000 7 Cl 3.758803 0.000000 8 Cl 3.759628 3.656611 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 1.986178 -0.238196 -0.242542 2 13 0 -1.274552 0.521569 -0.192174 3 17 0 -1.838009 2.533592 -0.335614 4 35 0 -2.823916 -1.143657 -0.118688 5 17 0 0.313112 0.054526 -1.794812 6 35 0 0.409517 0.239264 1.614607 7 17 0 2.563911 -2.249434 -0.200214 8 17 0 3.387624 1.306604 -0.416763 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5551540 0.2690387 0.2380930 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.8019817351 Hartrees. Warning! Br atom 4 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.78D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000147 -0.000009 0.000090 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41110733 A.U. after 6 cycles NFock= 6 Conv=0.71D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000018869 0.000019986 -0.000005316 2 13 -0.000012503 -0.000003760 -0.000004070 3 17 0.000004207 -0.000002016 -0.000000696 4 35 -0.000001062 0.000000382 0.000004644 5 17 -0.000008485 -0.000028078 0.000006357 6 35 0.000007241 0.000015305 -0.000001363 7 17 -0.000005228 -0.000002707 -0.000001499 8 17 -0.000003039 0.000000889 0.000001943 ------------------------------------------------------------------- Cartesian Forces: Max 0.000028078 RMS 0.000009695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022242 RMS 0.000007213 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 Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 8 DE= -1.19D-07 DEPred=-9.15D-08 R= 1.31D+00 Trust test= 1.31D+00 RLast= 2.93D-03 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00672 0.05869 0.06514 0.10521 0.11518 Eigenvalues --- 0.11667 0.14043 0.14061 0.14123 0.14143 Eigenvalues --- 0.15022 0.16174 0.16851 0.17086 0.17703 Eigenvalues --- 0.19809 0.23818 0.25728 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 1.51185 -0.76655 0.27106 -0.01277 -0.00359 Iteration 1 RMS(Cart)= 0.00034979 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34817 0.00002 0.00022 0.00008 0.00030 4.34847 R2 4.69125 0.00000 -0.00006 -0.00004 -0.00009 4.69116 R3 3.95520 0.00000 0.00006 -0.00004 0.00001 3.95521 R4 3.95527 0.00000 0.00005 -0.00004 0.00001 3.95528 R5 3.95774 0.00000 0.00002 0.00000 0.00001 3.95776 R6 4.30049 0.00000 0.00008 -0.00012 -0.00005 4.30045 R7 4.35345 0.00000 0.00000 -0.00006 -0.00006 4.35339 R8 4.69788 0.00001 0.00004 0.00008 0.00012 4.69800 A1 1.58921 0.00001 0.00006 0.00002 0.00008 1.58929 A2 1.91410 -0.00001 -0.00014 -0.00002 -0.00016 1.91394 A3 1.91432 -0.00001 -0.00009 -0.00001 -0.00010 1.91423 A4 1.92303 0.00000 0.00000 0.00003 0.00003 1.92306 A5 1.92364 0.00000 0.00002 0.00002 0.00004 1.92369 A6 2.12480 0.00000 0.00012 -0.00002 0.00009 2.12489 A7 2.12001 -0.00001 -0.00001 -0.00003 -0.00004 2.11997 A8 1.90978 0.00000 0.00000 0.00003 0.00003 1.90981 A9 1.91891 0.00000 -0.00003 -0.00001 -0.00004 1.91887 A10 1.92124 0.00000 -0.00001 0.00001 0.00001 1.92125 A11 1.93332 0.00000 -0.00001 -0.00001 -0.00003 1.93330 A12 1.58652 0.00001 0.00009 0.00002 0.00011 1.58663 A13 1.62841 -0.00001 -0.00011 -0.00002 -0.00013 1.62829 A14 1.47904 -0.00001 -0.00004 -0.00002 -0.00006 1.47898 D1 0.00105 0.00000 -0.00018 -0.00011 -0.00029 0.00076 D2 1.95411 0.00001 -0.00017 -0.00008 -0.00025 1.95386 D3 -1.95270 -0.00001 -0.00021 -0.00014 -0.00035 -1.95305 D4 -0.00098 0.00000 0.00016 0.00011 0.00027 -0.00071 D5 -1.94589 0.00000 0.00029 0.00011 0.00040 -1.94549 D6 1.94427 0.00000 0.00010 0.00010 0.00020 1.94448 D7 1.94584 0.00000 0.00018 0.00012 0.00030 1.94614 D8 -1.96531 0.00000 0.00016 0.00012 0.00028 -1.96503 D9 -0.00105 0.00000 0.00018 0.00011 0.00029 -0.00076 D10 -1.93755 -0.00001 -0.00019 -0.00015 -0.00034 -1.93789 D11 1.95422 0.00000 -0.00014 -0.00008 -0.00022 1.95400 D12 0.00098 0.00000 -0.00016 -0.00011 -0.00027 0.00071 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000904 0.001800 YES RMS Displacement 0.000350 0.001200 YES Predicted change in Energy=-7.060377D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 2.301 -DE/DX = 0.0 ! ! R2 R(1,6) 2.4825 -DE/DX = 0.0 ! ! R3 R(1,7) 2.093 -DE/DX = 0.0 ! ! R4 R(1,8) 2.093 -DE/DX = 0.0 ! ! R5 R(2,3) 2.0943 -DE/DX = 0.0 ! ! R6 R(2,4) 2.2757 -DE/DX = 0.0 ! ! R7 R(2,5) 2.3037 -DE/DX = 0.0 ! ! R8 R(2,6) 2.486 -DE/DX = 0.0 ! ! A1 A(5,1,6) 91.0551 -DE/DX = 0.0 ! ! A2 A(5,1,7) 109.6698 -DE/DX = 0.0 ! ! A3 A(5,1,8) 109.6827 -DE/DX = 0.0 ! ! A4 A(6,1,7) 110.1816 -DE/DX = 0.0 ! ! A5 A(6,1,8) 110.2167 -DE/DX = 0.0 ! ! A6 A(7,1,8) 121.7419 -DE/DX = 0.0 ! ! A7 A(3,2,4) 121.4677 -DE/DX = 0.0 ! ! A8 A(3,2,5) 109.4223 -DE/DX = 0.0 ! ! A9 A(3,2,6) 109.9452 -DE/DX = 0.0 ! ! A10 A(4,2,5) 110.0791 -DE/DX = 0.0 ! ! A11 A(4,2,6) 110.7713 -DE/DX = 0.0 ! ! A12 A(5,2,6) 90.9007 -DE/DX = 0.0 ! ! A13 A(1,5,2) 93.3013 -DE/DX = 0.0 ! ! A14 A(1,6,2) 84.7429 -DE/DX = 0.0 ! ! D1 D(6,1,5,2) 0.0604 -DE/DX = 0.0 ! ! D2 D(7,1,5,2) 111.9625 -DE/DX = 0.0 ! ! D3 D(8,1,5,2) -111.8814 -DE/DX = 0.0 ! ! D4 D(5,1,6,2) -0.0561 -DE/DX = 0.0 ! ! D5 D(7,1,6,2) -111.4912 -DE/DX = 0.0 ! ! D6 D(8,1,6,2) 111.3986 -DE/DX = 0.0 ! ! D7 D(3,2,5,1) 111.4884 -DE/DX = 0.0 ! ! D8 D(4,2,5,1) -112.6037 -DE/DX = 0.0 ! ! D9 D(6,2,5,1) -0.0603 -DE/DX = 0.0 ! ! D10 D(3,2,6,1) -111.0132 -DE/DX = 0.0 ! ! D11 D(4,2,6,1) 111.9687 -DE/DX = 0.0 ! ! D12 D(5,2,6,1) 0.0561 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.108059 1.264356 0.263245 2 13 0 1.085508 -1.233924 0.661990 3 17 0 1.770974 -1.668316 2.592724 4 35 0 1.710649 -2.488456 -1.130845 5 17 0 -1.205311 -0.992952 0.698533 6 35 0 1.372087 1.189107 0.185506 7 17 0 -1.878985 1.647823 -1.644443 8 17 0 -1.746863 2.334700 1.944644 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348453 0.000000 3 Cl 4.723968 2.094348 0.000000 4 Br 4.896142 2.275722 3.813297 0.000000 5 Cl 2.300951 2.303747 3.591984 3.753129 0.000000 6 Br 2.482505 2.486010 3.757483 3.920699 3.415781 7 Cl 2.092999 4.734165 6.501736 5.500733 3.594033 8 Cl 2.093039 4.733139 5.368364 6.684001 3.594349 6 7 8 6 Br 0.000000 7 Cl 3.758803 0.000000 8 Cl 3.759628 3.656611 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 1.986178 -0.238196 -0.242542 2 13 0 -1.274552 0.521569 -0.192174 3 17 0 -1.838009 2.533592 -0.335614 4 35 0 -2.823916 -1.143657 -0.118688 5 17 0 0.313112 0.054526 -1.794812 6 35 0 0.409517 0.239264 1.614607 7 17 0 2.563911 -2.249434 -0.200214 8 17 0 3.387624 1.306604 -0.416763 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5551540 0.2690387 0.2380930 ********************************************************************** 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 -- -101.59194-101.53748-101.53708-101.53701 -56.16140 Alpha occ. eigenvalues -- -56.16109 -9.52761 -9.47124 -9.47084 -9.47078 Alpha occ. eigenvalues -- -7.28573 -7.28465 -7.28128 -7.23088 -7.23048 Alpha occ. eigenvalues -- -7.23042 -7.22619 -7.22598 -7.22580 -7.22573 Alpha occ. eigenvalues -- -7.22559 -7.22553 -4.25042 -4.24905 -2.80435 Alpha occ. eigenvalues -- -2.80359 -2.80323 -2.80234 -2.80176 -2.80029 Alpha occ. eigenvalues -- -0.90101 -0.84316 -0.83837 -0.83122 -0.82858 Alpha occ. eigenvalues -- -0.77972 -0.50589 -0.49655 -0.44596 -0.43210 Alpha occ. eigenvalues -- -0.42670 -0.40576 -0.39824 -0.39198 -0.38527 Alpha occ. eigenvalues -- -0.36605 -0.35884 -0.35621 -0.35050 -0.34867 Alpha occ. eigenvalues -- -0.34404 -0.33881 -0.32221 -0.31884 Alpha virt. eigenvalues -- -0.06713 -0.05433 -0.03101 0.01313 0.01842 Alpha virt. eigenvalues -- 0.02904 0.02972 0.04920 0.08644 0.11697 Alpha virt. eigenvalues -- 0.13432 0.14709 0.15640 0.17578 0.18224 Alpha virt. eigenvalues -- 0.20598 0.29668 0.32481 0.33241 0.33570 Alpha virt. eigenvalues -- 0.33707 0.34490 0.36735 0.39389 0.39706 Alpha virt. eigenvalues -- 0.43018 0.43556 0.44024 0.46704 0.47134 Alpha virt. eigenvalues -- 0.49452 0.50943 0.51698 0.53548 0.53894 Alpha virt. eigenvalues -- 0.56052 0.57059 0.58874 0.59655 0.60944 Alpha virt. eigenvalues -- 0.61458 0.62791 0.64016 0.64564 0.65288 Alpha virt. eigenvalues -- 0.66670 0.68796 0.74484 0.81035 0.82826 Alpha virt. eigenvalues -- 0.83895 0.85055 0.85180 0.85418 0.85529 Alpha virt. eigenvalues -- 0.85966 0.87227 0.91800 0.92483 0.93952 Alpha virt. eigenvalues -- 0.96240 0.97548 1.00929 1.05249 1.09471 Alpha virt. eigenvalues -- 1.23097 1.24787 1.27591 19.27170 19.58394 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.287445 -0.041107 -0.004827 -0.002391 0.196681 0.220188 2 Al -0.041107 11.308374 0.413448 0.443720 0.191258 0.216912 3 Cl -0.004827 0.413448 16.829564 -0.017220 -0.018483 -0.017843 4 Br -0.002391 0.443720 -0.017220 6.761895 -0.018322 -0.017945 5 Cl 0.196681 0.191258 -0.018483 -0.018322 16.897056 -0.048839 6 Br 0.220188 0.216912 -0.017843 -0.017945 -0.048839 6.802642 7 Cl 0.417706 -0.004020 -0.000002 0.000020 -0.018448 -0.017894 8 Cl 0.418355 -0.004087 0.000043 -0.000002 -0.018347 -0.017782 7 8 1 Al 0.417706 0.418355 2 Al -0.004020 -0.004087 3 Cl -0.000002 0.000043 4 Br 0.000020 -0.000002 5 Cl -0.018448 -0.018347 6 Br -0.017894 -0.017782 7 Cl 16.822985 -0.017294 8 Cl -0.017294 16.823081 Mulliken charges: 1 1 Al 0.507949 2 Al 0.475502 3 Cl -0.184680 4 Br -0.149755 5 Cl -0.162555 6 Br -0.119439 7 Cl -0.183053 8 Cl -0.183968 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.507949 2 Al 0.475502 3 Cl -0.184680 4 Br -0.149755 5 Cl -0.162555 6 Br -0.119439 7 Cl -0.183053 8 Cl -0.183968 Electronic spatial extent (au): = 3152.7215 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1133 Y= 0.0632 Z= -0.0425 Tot= 0.1366 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.2267 YY= -114.3353 ZZ= -103.5580 XY= 0.2103 XZ= 0.2994 YZ= 0.5619 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8534 YY= -2.9620 ZZ= 7.8154 XY= 0.2103 XZ= 0.2994 YZ= 0.5619 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -90.4564 YYY= -34.6769 ZZZ= 48.6113 XYY= -30.2529 XXY= -11.2732 XXZ= 21.1714 XZZ= -26.4091 YZZ= -10.2377 YYZ= 19.2079 XYZ= -0.1751 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3052.1336 YYYY= -1300.5947 ZZZZ= -635.5869 XXXY= 117.4836 XXXZ= 41.8002 YYYX= 138.6968 YYYZ= 17.4318 ZZZX= 32.5034 ZZZY= 18.6245 XXYY= -734.0892 XXZZ= -583.5574 YYZZ= -327.3628 XXYZ= 8.1831 YYXZ= 10.8271 ZZXY= 33.8269 N-N= 7.908019817351D+02 E-N=-7.165659015798D+03 KE= 2.329886884065D+03 1\1\GINC-CX1-29-15-2\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\17-Nov-2014 \0\\# opt b3lyp/gen geom=connectivity gfinput integral=grid=ultrafine pseudo=cards\\Al2Cl4Br2 Isomer 4 Optimisation\\0,1\Al,-1.1080590787,1. 2643561117,0.2632448044\Al,1.0855076971,-1.2339240653,0.6619901677\Cl, 1.7709741886,-1.6683162996,2.5927240455\Br,1.7106493704,-2.4884563157, -1.1308446105\Cl,-1.2053108373,-0.9929523292,0.698533208\Br,1.37208685 09,1.1891074186,0.1855055639\Cl,-1.8789847975,1.6478234548,-1.64444287 3\Cl,-1.7468634035,2.3346999447,1.944644264\\Version=ES64L-G09RevD.01\ State=1-A\HF=-2352.4111073\RMSD=7.065e-09\RMSF=9.695e-06\Dipole=-0.034 2895,0.0259983,0.0321689\Quadrupole=1.8111406,0.2112104,-2.0223509,4.5 70536,-0.9237677,-0.783579\PG=C01 [X(Al2Br2Cl4)]\\@ E PUR SI MUOVE -- GALILEO GALILEI Job cpu time: 0 days 0 hours 5 minutes 56.8 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 17 18:50:06 2014.