Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/102268/Gau-12059.inp" -scrdir="/home/scan-user-1/run/102268/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 12060. 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.8294254.cx1b/rwf ---------------------------------------------------------------------- # opt b3lyp/gen geom=connectivity integral=grid=ultrafine gfinput 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 1 Optimisation ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.54243 2.03731 -0.13754 Al -0.58684 -0.06989 -0.14282 Br -0.7543 2.23029 -0.76992 Br 1.72107 -0.27111 -0.73033 Cl 1.8006 2.32771 2.0685 Cl -0.88543 -0.33048 2.06184 Cl 2.964 3.42777 -1.16874 Cl -1.98944 -1.47433 -1.18101 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.39 estimate D2E/DX2 ! ! R2 R(1,4) 2.39 estimate D2E/DX2 ! ! R3 R(1,5) 2.24 estimate D2E/DX2 ! ! R4 R(1,7) 2.24 estimate D2E/DX2 ! ! R5 R(2,3) 2.39 estimate D2E/DX2 ! ! R6 R(2,4) 2.39 estimate D2E/DX2 ! ! R7 R(2,6) 2.24 estimate D2E/DX2 ! ! R8 R(2,8) 2.24 estimate D2E/DX2 ! ! A1 A(3,1,4) 94.8294 estimate D2E/DX2 ! ! A2 A(3,1,5) 111.1536 estimate D2E/DX2 ! ! A3 A(3,1,7) 115.9722 estimate D2E/DX2 ! ! A4 A(4,1,5) 111.1536 estimate D2E/DX2 ! ! A5 A(4,1,7) 115.9722 estimate D2E/DX2 ! ! A6 A(5,1,7) 107.4432 estimate D2E/DX2 ! ! A7 A(3,2,4) 94.8294 estimate D2E/DX2 ! ! A8 A(3,2,6) 111.1536 estimate D2E/DX2 ! ! A9 A(3,2,8) 115.9722 estimate D2E/DX2 ! ! A10 A(4,2,6) 111.1536 estimate D2E/DX2 ! ! A11 A(4,2,8) 115.9722 estimate D2E/DX2 ! ! A12 A(6,2,8) 107.4432 estimate D2E/DX2 ! ! A13 A(1,3,2) 77.6157 estimate D2E/DX2 ! ! A14 A(1,4,2) 77.6157 estimate D2E/DX2 ! ! D1 D(4,1,3,2) 28.9476 estimate D2E/DX2 ! ! D2 D(5,1,3,2) -85.951 estimate D2E/DX2 ! ! D3 D(7,1,3,2) 150.9548 estimate D2E/DX2 ! ! D4 D(3,1,4,2) -28.9476 estimate D2E/DX2 ! ! D5 D(5,1,4,2) 85.951 estimate D2E/DX2 ! ! D6 D(7,1,4,2) -150.9548 estimate D2E/DX2 ! ! D7 D(4,2,3,1) -28.9476 estimate D2E/DX2 ! ! D8 D(6,2,3,1) 85.951 estimate D2E/DX2 ! ! D9 D(8,2,3,1) -150.9548 estimate D2E/DX2 ! ! D10 D(3,2,4,1) 28.9476 estimate D2E/DX2 ! ! D11 D(6,2,4,1) -85.951 estimate D2E/DX2 ! ! D12 D(8,2,4,1) 150.9548 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 1.542431 2.037312 -0.137543 2 13 0 -0.586836 -0.069885 -0.142818 3 35 0 -0.754298 2.230290 -0.769917 4 35 0 1.721072 -0.271105 -0.730331 5 17 0 1.800599 2.327707 2.068498 6 17 0 -0.885426 -0.330478 2.061844 7 17 0 2.963999 3.427771 -1.168739 8 17 0 -1.989441 -1.474327 -1.181010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.995678 0.000000 3 Br 2.390000 2.390000 0.000000 4 Br 2.390000 2.390000 3.519375 0.000000 5 Cl 2.240000 4.042056 3.820156 3.820156 0.000000 6 Cl 4.042056 2.240000 3.820156 3.820156 3.778984 7 Cl 2.240000 5.088669 3.926673 3.926673 3.611557 8 Cl 5.088669 2.240000 3.926673 3.926673 6.275283 6 7 8 6 Cl 0.000000 7 Cl 6.275283 0.000000 8 Cl 3.611557 6.969024 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Cl4),SGV'(Br2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 -1.497839 0.017645 2 13 0 0.000000 1.497839 0.017645 3 35 0 1.759687 0.000000 -0.592337 4 35 0 -1.759687 0.000000 -0.592337 5 17 0 0.000000 -1.889492 2.223140 6 17 0 0.000000 1.889492 2.223140 7 17 0 0.000000 -3.484512 -1.017116 8 17 0 0.000000 3.484512 -1.017116 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5253664 0.2984857 0.2957733 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 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 21 symmetry adapted cartesian basis functions of B1 symmetry. There are 44 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 41 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 756.4111971745 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= 4 SFac= 4.00D+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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 681 LenP2D= 4027. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 4.85D-03 NBF= 45 17 21 41 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 21 41 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. Initial guess orbital symmetries: Occupied (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (A1) (B1) (B1) (B2) (A2) (A2) (A1) (B1) (B2) Virtual (A1) (B2) (B1) (A1) (B2) (A1) (A2) (B2) (A1) (A2) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A2) (B1) (A1) (A1) (A2) (B1) (B2) (A2) (A1) (A1) (B1) (B2) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B2) (A2) (B1) (A2) (A1) (B2) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=37822088. 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) = -2352.36533504 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0099 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (B2) (A1) (A1) (B1) (B2) (A2) (A2) (B1) (A1) (B2) Virtual (A1) (B2) (A1) (B1) (B2) (A1) (A2) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (B2) (A1) (B1) (A1) (A1) (A2) (B2) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (A2) (A1) (A1) (B2) (B1) (B1) (B2) (A2) (A1) (B2) (B2) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B2) (A2) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B2) (B1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.53212-101.53211-101.52407-101.52407 -56.17919 Alpha occ. eigenvalues -- -56.17918 -9.46361 -9.46358 -9.45570 -9.45569 Alpha occ. eigenvalues -- -7.22385 -7.22385 -7.21859 -7.21858 -7.21826 Alpha occ. eigenvalues -- -7.21825 -7.21599 -7.21598 -7.21067 -7.21067 Alpha occ. eigenvalues -- -7.21033 -7.21028 -4.26628 -4.26627 -2.82054 Alpha occ. eigenvalues -- -2.82052 -2.81941 -2.81931 -2.81741 -2.81740 Alpha occ. eigenvalues -- -0.89010 -0.86384 -0.82066 -0.81947 -0.80991 Alpha occ. eigenvalues -- -0.80757 -0.52355 -0.50473 -0.45387 -0.43127 Alpha occ. eigenvalues -- -0.42624 -0.41837 -0.40202 -0.39025 -0.38192 Alpha occ. eigenvalues -- -0.37164 -0.34881 -0.34490 -0.33977 -0.33864 Alpha occ. eigenvalues -- -0.32921 -0.32882 -0.32656 -0.31320 Alpha virt. eigenvalues -- -0.09135 -0.08564 -0.04043 -0.02957 0.00258 Alpha virt. eigenvalues -- 0.01407 0.01584 0.04096 0.08433 0.11040 Alpha virt. eigenvalues -- 0.13942 0.14824 0.15176 0.15311 0.16213 Alpha virt. eigenvalues -- 0.20650 0.30955 0.31733 0.32921 0.34268 Alpha virt. eigenvalues -- 0.34871 0.36447 0.37292 0.38976 0.41817 Alpha virt. eigenvalues -- 0.43268 0.44198 0.45615 0.46055 0.49078 Alpha virt. eigenvalues -- 0.49800 0.50614 0.51375 0.51735 0.53012 Alpha virt. eigenvalues -- 0.53474 0.54210 0.55321 0.58599 0.59591 Alpha virt. eigenvalues -- 0.60871 0.61363 0.61908 0.63664 0.64544 Alpha virt. eigenvalues -- 0.70871 0.71312 0.72444 0.86243 0.86263 Alpha virt. eigenvalues -- 0.86448 0.86455 0.86931 0.87124 0.87326 Alpha virt. eigenvalues -- 0.88674 0.89185 0.89215 0.90533 0.91211 Alpha virt. eigenvalues -- 0.91500 0.93248 0.94934 0.98239 1.11346 Alpha virt. eigenvalues -- 1.13250 1.20448 1.21740 19.35973 19.94458 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.381494 -0.068837 0.221098 0.221098 0.378048 -0.010049 2 Al -0.068837 11.381494 0.221098 0.221098 -0.010049 0.378048 3 Br 0.221098 0.221098 6.646604 -0.048681 -0.014431 -0.014431 4 Br 0.221098 0.221098 -0.048681 6.646604 -0.014431 -0.014431 5 Cl 0.378048 -0.010049 -0.014431 -0.014431 16.945214 -0.004291 6 Cl -0.010049 0.378048 -0.014431 -0.014431 -0.004291 16.945214 7 Cl 0.371790 -0.004298 -0.010986 -0.010986 -0.024486 -0.000003 8 Cl -0.004298 0.371790 -0.010986 -0.010986 -0.000003 -0.024486 7 8 1 Al 0.371790 -0.004298 2 Al -0.004298 0.371790 3 Br -0.010986 -0.010986 4 Br -0.010986 -0.010986 5 Cl -0.024486 -0.000003 6 Cl -0.000003 -0.024486 7 Cl 16.943770 0.000000 8 Cl 0.000000 16.943770 Mulliken charges: 1 1 Al 0.509656 2 Al 0.509656 3 Br 0.010716 4 Br 0.010716 5 Cl -0.255571 6 Cl -0.255571 7 Cl -0.264800 8 Cl -0.264800 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.509656 2 Al 0.509656 3 Br 0.010716 4 Br 0.010716 5 Cl -0.255571 6 Cl -0.255571 7 Cl -0.264800 8 Cl -0.264800 Electronic spatial extent (au): = 3269.1916 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -2.9664 Tot= 2.9664 Quadrupole moment (field-independent basis, Debye-Ang): XX= -100.3718 YY= -127.2000 ZZ= -115.5798 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.0120 YY= -12.8161 ZZ= -1.1959 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -53.0225 XYY= 0.0000 XXY= 0.0000 XXZ= -17.1302 XZZ= 0.0000 YZZ= 0.0000 YYZ= -9.3741 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -655.7917 YYYY= -3112.4940 ZZZZ= -1135.4353 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -585.9108 XXZZ= -302.5301 YYZZ= -712.7751 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.564111971745D+02 E-N=-7.097080484380D+03 KE= 2.329418250386D+03 Symmetry A1 KE= 1.052148211551D+03 Symmetry A2 KE= 1.121778749729D+02 Symmetry B1 KE= 1.144047889594D+02 Symmetry B2 KE= 1.050687374902D+03 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 681 LenP2D= 4027. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.048950416 0.048899724 0.028978094 2 13 -0.049479301 -0.048509770 0.028734251 3 35 -0.009702902 0.009817121 -0.005031610 4 35 0.009792265 -0.009883010 -0.004719842 5 17 -0.006173595 -0.006632204 -0.033037509 6 17 0.006778823 0.006185962 -0.033005422 7 17 -0.024259256 -0.023864726 0.008981126 8 17 0.024093550 0.023986904 0.009100912 ------------------------------------------------------------------- Cartesian Forces: Max 0.049479301 RMS 0.026228434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034343944 RMS 0.014109011 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 --- 0.00998 0.07336 0.08409 0.08882 0.09609 Eigenvalues --- 0.11029 0.13429 0.14987 0.15054 0.15789 Eigenvalues --- 0.15913 0.15980 0.16508 0.17088 0.17088 Eigenvalues --- 0.17088 0.17088 0.25000 RFO step: Lambda=-3.77002894D-02 EMin= 9.98121457D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.712 Iteration 1 RMS(Cart)= 0.09539695 RMS(Int)= 0.00344018 Iteration 2 RMS(Cart)= 0.00376898 RMS(Int)= 0.00023197 Iteration 3 RMS(Cart)= 0.00000874 RMS(Int)= 0.00023192 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00023192 ClnCor: largest displacement from symmetrization is 2.74D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51645 0.01391 0.00000 0.07830 0.07830 4.59474 R2 4.51645 0.01391 0.00000 0.07830 0.07830 4.59474 R3 4.23299 -0.03411 0.00000 -0.11648 -0.11648 4.11651 R4 4.23299 -0.03434 0.00000 -0.11729 -0.11729 4.11570 R5 4.51645 0.01391 0.00000 0.07830 0.07830 4.59474 R6 4.51645 0.01391 0.00000 0.07830 0.07830 4.59474 R7 4.23299 -0.03411 0.00000 -0.11648 -0.11648 4.11651 R8 4.23299 -0.03434 0.00000 -0.11729 -0.11729 4.11570 A1 1.65509 -0.01104 0.00000 -0.02513 -0.02573 1.62936 A2 1.94000 0.00051 0.00000 0.00104 0.00097 1.94097 A3 2.02410 -0.00135 0.00000 -0.01404 -0.01438 2.00972 A4 1.94000 0.00051 0.00000 0.00104 0.00097 1.94097 A5 2.02410 -0.00135 0.00000 -0.01404 -0.01438 2.00972 A6 1.87524 0.01042 0.00000 0.04300 0.04298 1.91822 A7 1.65509 -0.01104 0.00000 -0.02513 -0.02573 1.62936 A8 1.94000 0.00051 0.00000 0.00104 0.00097 1.94097 A9 2.02410 -0.00135 0.00000 -0.01404 -0.01438 2.00972 A10 1.94000 0.00051 0.00000 0.00104 0.00097 1.94097 A11 2.02410 -0.00135 0.00000 -0.01404 -0.01438 2.00972 A12 1.87524 0.01042 0.00000 0.04300 0.04298 1.91822 A13 1.35465 0.01202 0.00000 0.04840 0.04810 1.40275 A14 1.35465 0.01202 0.00000 0.04840 0.04810 1.40275 D1 0.50523 -0.00223 0.00000 -0.04399 -0.04424 0.46099 D2 -1.50013 0.00221 0.00000 -0.03371 -0.03375 -1.53388 D3 2.63466 -0.01130 0.00000 -0.08204 -0.08182 2.55284 D4 -0.50523 0.00223 0.00000 0.04399 0.04424 -0.46099 D5 1.50013 -0.00221 0.00000 0.03371 0.03375 1.53388 D6 -2.63466 0.01130 0.00000 0.08204 0.08182 -2.55284 D7 -0.50523 0.00223 0.00000 0.04399 0.04424 -0.46099 D8 1.50013 -0.00221 0.00000 0.03371 0.03375 1.53388 D9 -2.63466 0.01130 0.00000 0.08204 0.08182 -2.55284 D10 0.50523 -0.00223 0.00000 -0.04399 -0.04424 0.46099 D11 -1.50013 0.00221 0.00000 -0.03371 -0.03375 -1.53388 D12 2.63466 -0.01130 0.00000 -0.08204 -0.08182 2.55284 Item Value Threshold Converged? Maximum Force 0.034344 0.000450 NO RMS Force 0.014109 0.000300 NO Maximum Displacement 0.176203 0.001800 NO RMS Displacement 0.093701 0.001200 NO Predicted change in Energy=-1.971263D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.592624 2.087564 -0.100865 2 13 0 -0.637700 -0.119643 -0.106390 3 35 0 -0.761495 2.237362 -0.690402 4 35 0 1.726809 -0.277102 -0.650609 5 17 0 1.893842 2.419385 2.030900 6 17 0 -0.977975 -0.422666 2.023785 7 17 0 2.917942 3.380952 -1.247198 8 17 0 -1.941948 -1.428566 -1.259238 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.137856 0.000000 3 Br 2.431434 2.431434 0.000000 4 Br 2.431434 2.431434 3.537763 0.000000 5 Cl 2.178361 4.174132 3.806498 3.806498 0.000000 6 Cl 4.174132 2.178361 3.806498 3.806498 4.040376 7 Cl 2.177935 5.118418 3.893081 3.893081 3.566416 8 Cl 5.118418 2.177935 3.893081 3.893081 6.351773 6 7 8 6 Cl 0.000000 7 Cl 6.351773 0.000000 8 Cl 3.566416 6.837408 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Cl4),SGV'(Br2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 -1.568928 0.038506 2 13 0 0.000000 1.568928 0.038506 3 35 0 1.768881 0.000000 -0.528409 4 35 0 -1.768881 0.000000 -0.528409 5 17 0 0.000000 -2.020188 2.169614 6 17 0 0.000000 2.020188 2.169614 7 17 0 0.000000 -3.418704 -1.111159 8 17 0 0.000000 3.418704 -1.111159 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5300676 0.2981199 0.2922076 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 21 symmetry adapted cartesian basis functions of B1 symmetry. There are 44 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 41 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 756.5583369412 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= 4 SFac= 4.00D+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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 678 LenP2D= 4012. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.64D-03 NBF= 45 17 21 41 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 21 41 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (B2) (A1) (A1) (B1) (B2) (A2) (A2) (B1) (A1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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 symmetry-blocked form, NReq=37822088. 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) = -2352.38732496 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0098 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 678 LenP2D= 4012. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.031676367 0.031608983 0.016566960 2 13 -0.031978566 -0.031386168 0.016409266 3 35 -0.004207063 0.004255671 -0.001815650 4 35 0.004239103 -0.004279294 -0.001680579 5 17 -0.005939119 -0.006203627 -0.020618437 6 17 0.006316741 0.005925201 -0.020588075 7 17 -0.016116183 -0.015856347 0.005823465 8 17 0.016008720 0.015935582 0.005903049 ------------------------------------------------------------------- Cartesian Forces: Max 0.031978566 RMS 0.016733292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022288594 RMS 0.009235869 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= -2.20D-02 DEPred=-1.97D-02 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 3.59D-01 DXNew= 5.0454D-01 1.0767D+00 Trust test= 1.12D+00 RLast= 3.59D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01013 0.07862 0.07956 0.08496 0.09670 Eigenvalues --- 0.10089 0.10907 0.14618 0.14658 0.15014 Eigenvalues --- 0.15231 0.15317 0.16740 0.16791 0.17088 Eigenvalues --- 0.17088 0.17090 0.25515 RFO step: Lambda=-4.89303082D-03 EMin= 1.01316758D-02 Quartic linear search produced a step of 1.67656. Iteration 1 RMS(Cart)= 0.11018070 RMS(Int)= 0.01991679 Iteration 2 RMS(Cart)= 0.01941603 RMS(Int)= 0.00219244 Iteration 3 RMS(Cart)= 0.00010500 RMS(Int)= 0.00219175 Iteration 4 RMS(Cart)= 0.00000030 RMS(Int)= 0.00219175 ClnCor: largest displacement from symmetrization is 7.38D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.59474 0.00676 0.13127 -0.03974 0.09153 4.68628 R2 4.59474 0.00676 0.13127 -0.03974 0.09153 4.68628 R3 4.11651 -0.02194 -0.19529 -0.03656 -0.23184 3.88466 R4 4.11570 -0.02229 -0.19664 -0.03976 -0.23639 3.87931 R5 4.59474 0.00676 0.13127 -0.03974 0.09153 4.68628 R6 4.59474 0.00676 0.13127 -0.03974 0.09153 4.68628 R7 4.11651 -0.02194 -0.19529 -0.03656 -0.23184 3.88466 R8 4.11570 -0.02229 -0.19664 -0.03976 -0.23639 3.87931 A1 1.62936 -0.00632 -0.04313 -0.02163 -0.06730 1.56205 A2 1.94097 -0.00111 0.00163 -0.01647 -0.01659 1.92437 A3 2.00972 -0.00244 -0.02410 -0.02086 -0.04920 1.96052 A4 1.94097 -0.00111 0.00163 -0.01647 -0.01659 1.92437 A5 2.00972 -0.00244 -0.02410 -0.02086 -0.04920 1.96052 A6 1.91822 0.01059 0.07206 0.07756 0.14961 2.06783 A7 1.62936 -0.00632 -0.04313 -0.02163 -0.06730 1.56205 A8 1.94097 -0.00111 0.00163 -0.01647 -0.01659 1.92437 A9 2.00972 -0.00244 -0.02410 -0.02086 -0.04920 1.96052 A10 1.94097 -0.00111 0.00163 -0.01647 -0.01659 1.92437 A11 2.00972 -0.00244 -0.02410 -0.02086 -0.04920 1.96052 A12 1.91822 0.01059 0.07206 0.07756 0.14961 2.06783 A13 1.40275 0.00685 0.08064 -0.00450 0.07771 1.48046 A14 1.40275 0.00685 0.08064 -0.00450 0.07771 1.48046 D1 0.46099 -0.00124 -0.07417 0.05281 -0.02288 0.43811 D2 -1.53388 0.00309 -0.05659 0.08464 0.02662 -1.50726 D3 2.55284 -0.00851 -0.13717 0.00925 -0.12460 2.42825 D4 -0.46099 0.00124 0.07417 -0.05281 0.02288 -0.43811 D5 1.53388 -0.00309 0.05659 -0.08464 -0.02662 1.50726 D6 -2.55284 0.00851 0.13717 -0.00925 0.12460 -2.42825 D7 -0.46099 0.00124 0.07417 -0.05281 0.02288 -0.43811 D8 1.53388 -0.00309 0.05659 -0.08464 -0.02662 1.50726 D9 -2.55284 0.00851 0.13717 -0.00925 0.12460 -2.42825 D10 0.46099 -0.00124 -0.07417 0.05281 -0.02288 0.43811 D11 -1.53388 0.00309 -0.05659 0.08464 0.02662 -1.50726 D12 2.55284 -0.00851 -0.13717 0.00925 -0.12460 2.42825 Item Value Threshold Converged? Maximum Force 0.022289 0.000450 NO RMS Force 0.009236 0.000300 NO Maximum Displacement 0.216408 0.001800 NO RMS Displacement 0.111680 0.001200 NO Predicted change in Energy=-1.733899D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.665713 2.160888 -0.037967 2 13 0 -0.711938 -0.192119 -0.043857 3 35 0 -0.746012 2.221521 -0.612137 4 35 0 1.709896 -0.260207 -0.572862 5 17 0 1.924184 2.448621 1.980994 6 17 0 -1.007401 -0.452579 1.973731 7 17 0 2.805087 3.267830 -1.338221 8 17 0 -1.827430 -1.316671 -1.349697 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.345131 0.000000 3 Br 2.479872 2.479872 0.000000 4 Br 2.479872 2.479872 3.491704 0.000000 5 Cl 2.055675 4.245312 3.729055 3.729055 0.000000 6 Cl 4.245312 2.055675 3.729055 3.729055 4.124464 7 Cl 2.052841 5.100598 3.772567 3.772567 3.530479 8 Cl 5.100598 2.052841 3.772567 3.772567 6.272602 6 7 8 6 Cl 0.000000 7 Cl 6.272602 0.000000 8 Cl 3.530479 6.517515 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Cl4),SGV'(Br2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 -1.672565 0.087160 2 13 0 0.000000 1.672565 0.087160 3 35 0 1.745852 0.000000 -0.464463 4 35 0 -1.745852 0.000000 -0.464463 5 17 0 0.000000 -2.062232 2.105566 6 17 0 0.000000 2.062232 2.105566 7 17 0 0.000000 -3.258758 -1.215971 8 17 0 0.000000 3.258758 -1.215971 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5440614 0.3083630 0.3022274 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 21 symmetry adapted cartesian basis functions of B1 symmetry. There are 44 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 41 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 770.7622179390 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= 4 SFac= 4.00D+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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 681 LenP2D= 4047. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.57D-03 NBF= 45 17 21 41 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 21 41 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (A1) (A1) (B1) (B2) (B2) (B1) (A1) (A1) (B1) (B2) (A2) (A2) (B1) (A1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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 symmetry-blocked form, NReq=37822088. 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) = -2352.40072580 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0096 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 681 LenP2D= 4047. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.005713851 -0.005710112 -0.003520204 2 13 0.005778109 0.005662734 -0.003491735 3 35 -0.002744323 0.002771246 0.000727128 4 35 0.002730194 -0.002760828 0.000814677 5 17 0.000934157 0.001153367 0.014465731 6 17 -0.001199240 -0.000957917 0.014460446 7 17 0.007062167 0.006803360 -0.011710792 8 17 -0.006847212 -0.006961849 -0.011745250 ------------------------------------------------------------------- Cartesian Forces: Max 0.014465731 RMS 0.006696691 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015005733 RMS 0.005375149 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= -1.34D-02 DEPred=-1.73D-02 R= 7.73D-01 TightC=F SS= 1.41D+00 RLast= 6.30D-01 DXNew= 8.4853D-01 1.8890D+00 Trust test= 7.73D-01 RLast= 6.30D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00921 0.07813 0.08516 0.08959 0.09704 Eigenvalues --- 0.11145 0.11654 0.13537 0.13541 0.13885 Eigenvalues --- 0.13927 0.16934 0.17088 0.17088 0.17089 Eigenvalues --- 0.17477 0.20909 0.25700 RFO step: Lambda=-5.06851693D-03 EMin= 9.21397318D-03 Quartic linear search produced a step of -0.19211. Iteration 1 RMS(Cart)= 0.14132826 RMS(Int)= 0.00575301 Iteration 2 RMS(Cart)= 0.00786844 RMS(Int)= 0.00155861 Iteration 3 RMS(Cart)= 0.00001877 RMS(Int)= 0.00155855 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00155855 ClnCor: largest displacement from symmetrization is 2.64D-09 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.68628 0.00236 -0.01759 0.03608 0.01850 4.70478 R2 4.68628 0.00236 -0.01759 0.03608 0.01850 4.70478 R3 3.88466 0.01449 0.04454 0.02524 0.06978 3.95444 R4 3.87931 0.01501 0.04541 0.02662 0.07203 3.95134 R5 4.68628 0.00236 -0.01759 0.03608 0.01850 4.70478 R6 4.68628 0.00236 -0.01759 0.03608 0.01850 4.70478 R7 3.88466 0.01449 0.04454 0.02524 0.06978 3.95444 R8 3.87931 0.01501 0.04541 0.02662 0.07203 3.95134 A1 1.56205 0.00038 0.01293 0.01210 0.02206 1.58412 A2 1.92437 -0.00103 0.00319 -0.00913 -0.00517 1.91920 A3 1.96052 -0.00161 0.00945 -0.02319 -0.01212 1.94840 A4 1.92437 -0.00103 0.00319 -0.00913 -0.00517 1.91920 A5 1.96052 -0.00161 0.00945 -0.02319 -0.01212 1.94840 A6 2.06783 0.00382 -0.02874 0.04243 0.01357 2.08140 A7 1.56205 0.00038 0.01293 0.01210 0.02206 1.58412 A8 1.92437 -0.00103 0.00319 -0.00913 -0.00517 1.91920 A9 1.96052 -0.00161 0.00945 -0.02319 -0.01212 1.94840 A10 1.92437 -0.00103 0.00319 -0.00913 -0.00517 1.91920 A11 1.96052 -0.00161 0.00945 -0.02319 -0.01212 1.94840 A12 2.06783 0.00382 -0.02874 0.04243 0.01357 2.08140 A13 1.48046 0.00022 -0.01493 0.04325 0.02369 1.50414 A14 1.48046 0.00022 -0.01493 0.04325 0.02369 1.50414 D1 0.43811 -0.00126 0.00440 -0.11852 -0.11426 0.32385 D2 -1.50726 -0.00016 -0.00511 -0.11222 -0.11664 -1.62390 D3 2.42825 -0.00313 0.02394 -0.14254 -0.11995 2.30830 D4 -0.43811 0.00126 -0.00440 0.11852 0.11426 -0.32385 D5 1.50726 0.00016 0.00511 0.11222 0.11664 1.62390 D6 -2.42825 0.00313 -0.02394 0.14254 0.11995 -2.30830 D7 -0.43811 0.00126 -0.00440 0.11852 0.11426 -0.32385 D8 1.50726 0.00016 0.00511 0.11222 0.11664 1.62390 D9 -2.42825 0.00313 -0.02394 0.14254 0.11995 -2.30830 D10 0.43811 -0.00126 0.00440 -0.11852 -0.11426 0.32385 D11 -1.50726 -0.00016 -0.00511 -0.11222 -0.11664 -1.62390 D12 2.42825 -0.00313 0.02394 -0.14254 -0.11995 2.30830 Item Value Threshold Converged? Maximum Force 0.015006 0.000450 NO RMS Force 0.005375 0.000300 NO Maximum Displacement 0.312190 0.001800 NO RMS Displacement 0.144411 0.001200 NO Predicted change in Energy=-3.980694D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.685724 2.180813 -0.030200 2 13 0 -0.732090 -0.211940 -0.036190 3 35 0 -0.765905 2.241241 -0.459474 4 35 0 1.726986 -0.277859 -0.419608 5 17 0 2.068345 2.591357 1.985743 6 17 0 -1.151642 -0.595255 1.977766 7 17 0 2.752004 3.212685 -1.503425 8 17 0 -1.771321 -1.263756 -1.514631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.401636 0.000000 3 Br 2.489661 2.489661 0.000000 4 Br 2.489661 2.489661 3.544285 0.000000 5 Cl 2.092599 4.448497 3.759606 3.759606 0.000000 6 Cl 4.448497 2.092599 3.759606 3.759606 4.530218 7 Cl 2.090958 5.100955 3.795948 3.795948 3.609395 8 Cl 5.100955 2.090958 3.795948 3.795948 6.469741 6 7 8 6 Cl 0.000000 7 Cl 6.469741 0.000000 8 Cl 3.609395 6.363891 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Cl4),SGV'(Br2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 -1.700818 0.061676 2 13 0 0.000000 1.700818 0.061676 3 35 0 1.772143 0.000000 -0.344696 4 35 0 -1.772143 0.000000 -0.344696 5 17 0 0.000000 -2.265109 2.076757 6 17 0 0.000000 2.265109 2.076757 7 17 0 0.000000 -3.181946 -1.414252 8 17 0 0.000000 3.181946 -1.414252 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5285851 0.3002041 0.2940435 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 21 symmetry adapted cartesian basis functions of B1 symmetry. There are 44 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 41 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 756.2033880499 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= 4 SFac= 4.00D+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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 681 LenP2D= 4007. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.60D-03 NBF= 45 17 21 41 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 21 41 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A1) (A2) (A1) (B2) (B2) (B1) (A1) (B1) (A1) (B1) (B2) (A2) (A2) (A1) (B1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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 symmetry-blocked form, NReq=37822088. 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. EnCoef did 3 forward-backward iterations Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40471962 A.U. after 10 cycles NFock= 10 Conv=0.87D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 681 LenP2D= 4007. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001300810 0.001290881 0.000227809 2 13 -0.001304926 -0.001287846 0.000221353 3 35 -0.000102621 0.000101852 0.000736671 4 35 0.000089091 -0.000091876 0.000739737 5 17 -0.000544994 -0.000524948 0.000908427 6 17 0.000528320 0.000537242 0.000911086 7 17 -0.000634606 -0.000657663 -0.001874156 8 17 0.000668927 0.000632359 -0.001870927 ------------------------------------------------------------------- Cartesian Forces: Max 0.001874156 RMS 0.000899977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002783864 RMS 0.001128239 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.99D-03 DEPred=-3.98D-03 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 4.35D-01 DXNew= 1.4270D+00 1.3036D+00 Trust test= 1.00D+00 RLast= 4.35D-01 DXMaxT set to 1.30D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00665 0.07519 0.08693 0.09177 0.09885 Eigenvalues --- 0.10817 0.12776 0.13794 0.13796 0.14031 Eigenvalues --- 0.14041 0.16664 0.17088 0.17088 0.17089 Eigenvalues --- 0.17407 0.20833 0.25409 RFO step: Lambda=-1.48797779D-03 EMin= 6.65001565D-03 Quartic linear search produced a step of 0.33982. Iteration 1 RMS(Cart)= 0.16163869 RMS(Int)= 0.00885654 Iteration 2 RMS(Cart)= 0.01019052 RMS(Int)= 0.00211905 Iteration 3 RMS(Cart)= 0.00001542 RMS(Int)= 0.00211903 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00211903 ClnCor: largest displacement from symmetrization is 2.42D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70478 0.00004 0.00629 -0.00442 0.00187 4.70664 R2 4.70478 0.00004 0.00629 -0.00442 0.00187 4.70664 R3 3.95444 0.00067 0.02371 -0.01839 0.00532 3.95976 R4 3.95134 0.00067 0.02448 -0.01927 0.00521 3.95654 R5 4.70478 0.00004 0.00629 -0.00442 0.00187 4.70664 R6 4.70478 0.00004 0.00629 -0.00442 0.00187 4.70664 R7 3.95444 0.00067 0.02371 -0.01839 0.00532 3.95976 R8 3.95134 0.00067 0.02448 -0.01927 0.00521 3.95654 A1 1.58412 -0.00008 0.00750 0.00722 0.00959 1.59370 A2 1.91920 -0.00055 -0.00176 -0.00561 -0.00653 1.91267 A3 1.94840 -0.00122 -0.00412 -0.01581 -0.01870 1.92970 A4 1.91920 -0.00055 -0.00176 -0.00561 -0.00653 1.91267 A5 1.94840 -0.00122 -0.00412 -0.01581 -0.01870 1.92970 A6 2.08140 0.00278 0.00461 0.02888 0.03343 2.11482 A7 1.58412 -0.00008 0.00750 0.00722 0.00959 1.59370 A8 1.91920 -0.00055 -0.00176 -0.00561 -0.00653 1.91267 A9 1.94840 -0.00122 -0.00412 -0.01581 -0.01870 1.92970 A10 1.91920 -0.00055 -0.00176 -0.00561 -0.00653 1.91267 A11 1.94840 -0.00122 -0.00412 -0.01581 -0.01870 1.92970 A12 2.08140 0.00278 0.00461 0.02888 0.03343 2.11482 A13 1.50414 0.00025 0.00805 0.02342 0.02497 1.52911 A14 1.50414 0.00025 0.00805 0.02342 0.02497 1.52911 D1 0.32385 -0.00050 -0.03883 -0.09144 -0.13060 0.19324 D2 -1.62390 0.00021 -0.03964 -0.08738 -0.12631 -1.75021 D3 2.30830 -0.00209 -0.04076 -0.10853 -0.15030 2.15800 D4 -0.32385 0.00050 0.03883 0.09144 0.13060 -0.19324 D5 1.62390 -0.00021 0.03964 0.08738 0.12631 1.75021 D6 -2.30830 0.00209 0.04076 0.10853 0.15030 -2.15800 D7 -0.32385 0.00050 0.03883 0.09144 0.13060 -0.19324 D8 1.62390 -0.00021 0.03964 0.08738 0.12631 1.75021 D9 -2.30830 0.00209 0.04076 0.10853 0.15030 -2.15800 D10 0.32385 -0.00050 -0.03883 -0.09144 -0.13060 0.19324 D11 -1.62390 0.00021 -0.03964 -0.08738 -0.12631 -1.75021 D12 2.30830 -0.00209 -0.04076 -0.10853 -0.15030 2.15800 Item Value Threshold Converged? Maximum Force 0.002784 0.000450 NO RMS Force 0.001128 0.000300 NO Maximum Displacement 0.340831 0.001800 NO RMS Displacement 0.162817 0.001200 NO Predicted change in Energy=-8.909567D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.702109 2.197269 -0.014985 2 13 0 -0.748754 -0.228191 -0.021057 3 35 0 -0.773935 2.248904 -0.279318 4 35 0 1.731712 -0.283086 -0.239248 5 17 0 2.210491 2.731402 1.946396 6 17 0 -1.293061 -0.735836 1.937716 7 17 0 2.636151 3.095568 -1.659448 8 17 0 -1.652614 -1.148744 -1.670073 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.448134 0.000000 3 Br 2.490649 2.490649 0.000000 4 Br 2.490649 2.490649 3.562421 0.000000 5 Cl 2.095415 4.624629 3.754118 3.754118 0.000000 6 Cl 4.624629 2.095415 3.754118 3.754118 4.929168 7 Cl 2.093713 5.018893 3.774955 3.774955 3.649097 8 Cl 5.018893 2.093713 3.774955 3.774955 6.561856 6 7 8 6 Cl 0.000000 7 Cl 6.561856 0.000000 8 Cl 3.649097 6.033888 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Cl4),SGV'(Br2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 -1.724067 0.038020 2 13 0 0.000000 1.724067 0.038020 3 35 0 1.781211 0.000000 -0.203258 4 35 0 -1.781211 0.000000 -0.203258 5 17 0 0.000000 -2.464584 1.998224 6 17 0 0.000000 2.464584 1.998224 7 17 0 0.000000 -3.016944 -1.608826 8 17 0 0.000000 3.016944 -1.608826 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5222896 0.2992825 0.2933894 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 21 symmetry adapted cartesian basis functions of B1 symmetry. There are 44 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 41 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 751.6940800061 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= 4 SFac= 4.00D+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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 681 LenP2D= 3983. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.31D-03 NBF= 45 17 21 41 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 21 41 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (A1) (B2) (A1) (B2) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (B2) (B1) (A1) (B1) (A1) (B1) (B2) (A2) (A2) (B2) (B1) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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 symmetry-blocked form, NReq=37822088. 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) = -2352.40589033 A.U. after 10 cycles NFock= 10 Conv=0.48D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 681 LenP2D= 3983. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000465825 0.000465456 0.000282925 2 13 -0.000470989 -0.000461648 0.000280605 3 35 0.000036389 -0.000037441 0.000267853 4 35 -0.000041287 0.000041052 0.000266611 5 17 -0.000164748 -0.000169540 -0.000411162 6 17 0.000172276 0.000163990 -0.000410327 7 17 -0.000492979 -0.000490057 -0.000139476 8 17 0.000495513 0.000488189 -0.000137028 ------------------------------------------------------------------- Cartesian Forces: Max 0.000495513 RMS 0.000331127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000723619 RMS 0.000384860 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 4 5 DE= -1.17D-03 DEPred=-8.91D-04 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 4.77D-01 DXNew= 2.1924D+00 1.4317D+00 Trust test= 1.31D+00 RLast= 4.77D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00372 0.07448 0.08816 0.09555 0.10049 Eigenvalues --- 0.10540 0.12779 0.13862 0.13862 0.13980 Eigenvalues --- 0.13982 0.16542 0.17088 0.17088 0.17095 Eigenvalues --- 0.17450 0.21091 0.25308 RFO step: Lambda=-1.80569377D-04 EMin= 3.72004239D-03 Quartic linear search produced a step of 1.09769. Iteration 1 RMS(Cart)= 0.20364797 RMS(Int)= 0.01419639 Iteration 2 RMS(Cart)= 0.01597855 RMS(Int)= 0.00444068 Iteration 3 RMS(Cart)= 0.00003299 RMS(Int)= 0.00444066 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00444066 ClnCor: largest displacement from symmetrization is 4.32D-08 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70664 -0.00013 0.00205 -0.00818 -0.00613 4.70052 R2 4.70664 -0.00013 0.00205 -0.00818 -0.00613 4.70052 R3 3.95976 -0.00047 0.00584 -0.00705 -0.00121 3.95855 R4 3.95654 -0.00032 0.00572 -0.00530 0.00041 3.95696 R5 4.70664 -0.00013 0.00205 -0.00818 -0.00613 4.70052 R6 4.70664 -0.00013 0.00205 -0.00818 -0.00613 4.70052 R7 3.95976 -0.00047 0.00584 -0.00705 -0.00121 3.95855 R8 3.95654 -0.00032 0.00572 -0.00530 0.00041 3.95696 A1 1.59370 0.00013 0.01052 0.00659 0.00618 1.59988 A2 1.91267 0.00002 -0.00717 0.00313 -0.00199 1.91068 A3 1.92970 -0.00050 -0.02053 0.00142 -0.01697 1.91273 A4 1.91267 0.00002 -0.00717 0.00313 -0.00199 1.91068 A5 1.92970 -0.00050 -0.02053 0.00142 -0.01697 1.91273 A6 2.11482 0.00067 0.03669 -0.01081 0.02577 2.14060 A7 1.59370 0.00013 0.01052 0.00659 0.00618 1.59988 A8 1.91267 0.00002 -0.00717 0.00313 -0.00199 1.91068 A9 1.92970 -0.00050 -0.02053 0.00142 -0.01697 1.91273 A10 1.91267 0.00002 -0.00717 0.00313 -0.00199 1.91068 A11 1.92970 -0.00050 -0.02053 0.00142 -0.01697 1.91273 A12 2.11482 0.00067 0.03669 -0.01081 0.02577 2.14060 A13 1.52911 -0.00010 0.02741 -0.00145 0.01233 1.54144 A14 1.52911 -0.00010 0.02741 -0.00145 0.01233 1.54144 D1 0.19324 -0.00014 -0.14336 -0.02627 -0.16971 0.02353 D2 -1.75021 -0.00022 -0.13864 -0.03272 -0.16966 -1.91986 D3 2.15800 -0.00072 -0.16498 -0.02174 -0.18851 1.96949 D4 -0.19324 0.00014 0.14336 0.02627 0.16971 -0.02353 D5 1.75021 0.00022 0.13864 0.03272 0.16966 1.91986 D6 -2.15800 0.00072 0.16498 0.02174 0.18851 -1.96949 D7 -0.19324 0.00014 0.14336 0.02627 0.16971 -0.02353 D8 1.75021 0.00022 0.13864 0.03272 0.16966 1.91986 D9 -2.15800 0.00072 0.16498 0.02174 0.18851 -1.96949 D10 0.19324 -0.00014 -0.14336 -0.02627 -0.16971 0.02353 D11 -1.75021 -0.00022 -0.13864 -0.03272 -0.16966 -1.91986 D12 2.15800 -0.00072 -0.16498 -0.02174 -0.18851 1.96949 Item Value Threshold Converged? Maximum Force 0.000724 0.000450 NO RMS Force 0.000385 0.000300 NO Maximum Displacement 0.430691 0.001800 NO RMS Displacement 0.205904 0.001200 NO Predicted change in Energy=-1.206115D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.708210 2.203558 0.000899 2 13 0 -0.755146 -0.234265 -0.005204 3 35 0 -0.778162 2.252605 -0.051475 4 35 0 1.731763 -0.283708 -0.011336 5 17 0 2.381434 2.899176 1.858575 6 17 0 -1.462386 -0.904803 1.849053 7 17 0 2.463054 2.921804 -1.815385 8 17 0 -1.476667 -0.977081 -1.825145 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.465709 0.000000 3 Br 2.487407 2.487407 0.000000 4 Br 2.487407 2.487407 3.568503 0.000000 5 Cl 2.094774 4.809393 3.748252 3.748252 0.000000 6 Cl 4.809393 2.094774 3.748252 3.748252 5.407893 7 Cl 2.093932 4.857400 3.750292 3.750292 3.674936 8 Cl 4.857400 2.093932 3.750292 3.750292 6.593944 6 7 8 6 Cl 0.000000 7 Cl 6.593944 0.000000 8 Cl 3.674936 5.542815 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Cl4),SGV'(Br2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 -1.732855 0.004638 2 13 0 0.000000 1.732855 0.004638 3 35 0 1.784252 0.000000 -0.024616 4 35 0 -1.784252 0.000000 -0.024616 5 17 0 0.000000 -2.703946 1.860725 6 17 0 0.000000 2.703946 1.860725 7 17 0 0.000000 -2.771408 -1.813592 8 17 0 0.000000 2.771408 -1.813592 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5184670 0.3003163 0.2950207 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 21 symmetry adapted cartesian basis functions of B1 symmetry. There are 44 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 41 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 750.5064953793 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= 4 SFac= 4.00D+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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3984. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.97D-03 NBF= 45 17 21 41 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 21 41 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (B2) (B1) (A1) (B1) (A1) (B1) (B2) (A2) (A2) (B2) (B1) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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 symmetry-blocked form, NReq=37822088. 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) = -2352.40628313 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3984. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000122734 -0.000118362 0.000195578 2 13 0.000119144 0.000121009 0.000196178 3 35 -0.000475138 0.000480106 0.000003202 4 35 0.000474940 -0.000479960 0.000018395 5 17 0.000204069 0.000191690 -0.000648027 6 17 -0.000192183 -0.000200454 -0.000649009 7 17 0.000211985 0.000216780 0.000442376 8 17 -0.000220083 -0.000210809 0.000441306 ------------------------------------------------------------------- Cartesian Forces: Max 0.000649009 RMS 0.000330347 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000981577 RMS 0.000393878 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 5 6 DE= -3.93D-04 DEPred=-1.21D-04 R= 3.26D+00 TightC=F SS= 1.41D+00 RLast= 6.13D-01 DXNew= 2.4079D+00 1.8384D+00 Trust test= 3.26D+00 RLast= 6.13D-01 DXMaxT set to 1.84D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00221 0.07412 0.08881 0.10005 0.10149 Eigenvalues --- 0.10174 0.13846 0.13916 0.13916 0.13928 Eigenvalues --- 0.13929 0.16266 0.17088 0.17088 0.17097 Eigenvalues --- 0.17485 0.21150 0.25436 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-1.34181602D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.96711 0.03289 Iteration 1 RMS(Cart)= 0.00694319 RMS(Int)= 0.00008765 Iteration 2 RMS(Cart)= 0.00002270 RMS(Int)= 0.00008448 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008448 ClnCor: largest displacement from symmetrization is 1.17D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70052 0.00039 0.00020 0.00146 0.00167 4.70218 R2 4.70052 0.00039 0.00020 0.00146 0.00167 4.70218 R3 3.95855 -0.00045 0.00004 -0.00193 -0.00189 3.95665 R4 3.95696 -0.00023 -0.00001 -0.00073 -0.00074 3.95621 R5 4.70052 0.00039 0.00020 0.00146 0.00167 4.70218 R6 4.70052 0.00039 0.00020 0.00146 0.00167 4.70218 R7 3.95855 -0.00045 0.00004 -0.00193 -0.00189 3.95665 R8 3.95696 -0.00023 -0.00001 -0.00073 -0.00074 3.95621 A1 1.59988 0.00017 -0.00020 0.00213 0.00213 1.60201 A2 1.91068 0.00032 0.00007 0.00167 0.00169 1.91237 A3 1.91273 0.00025 0.00056 0.00124 0.00175 1.91449 A4 1.91068 0.00032 0.00007 0.00167 0.00169 1.91237 A5 1.91273 0.00025 0.00056 0.00124 0.00175 1.91449 A6 2.14060 -0.00098 -0.00085 -0.00567 -0.00652 2.13408 A7 1.59988 0.00017 -0.00020 0.00213 0.00213 1.60201 A8 1.91068 0.00032 0.00007 0.00167 0.00169 1.91237 A9 1.91273 0.00025 0.00056 0.00124 0.00175 1.91449 A10 1.91068 0.00032 0.00007 0.00167 0.00169 1.91237 A11 1.91273 0.00025 0.00056 0.00124 0.00175 1.91449 A12 2.14060 -0.00098 -0.00085 -0.00567 -0.00652 2.13408 A13 1.54144 -0.00017 -0.00041 -0.00187 -0.00202 1.53942 A14 1.54144 -0.00017 -0.00041 -0.00187 -0.00202 1.53942 D1 0.02353 -0.00001 0.00558 -0.01067 -0.00509 0.01845 D2 -1.91986 -0.00048 0.00558 -0.01357 -0.00803 -1.92789 D3 1.96949 0.00037 0.00620 -0.00829 -0.00205 1.96744 D4 -0.02353 0.00001 -0.00558 0.01067 0.00509 -0.01845 D5 1.91986 0.00048 -0.00558 0.01357 0.00803 1.92789 D6 -1.96949 -0.00037 -0.00620 0.00829 0.00205 -1.96744 D7 -0.02353 0.00001 -0.00558 0.01067 0.00509 -0.01845 D8 1.91986 0.00048 -0.00558 0.01357 0.00803 1.92789 D9 -1.96949 -0.00037 -0.00620 0.00829 0.00205 -1.96744 D10 0.02353 -0.00001 0.00558 -0.01067 -0.00509 0.01845 D11 -1.91986 -0.00048 0.00558 -0.01357 -0.00803 -1.92789 D12 1.96949 0.00037 0.00620 -0.00829 -0.00205 1.96744 Item Value Threshold Converged? Maximum Force 0.000982 0.000450 NO RMS Force 0.000394 0.000300 NO Maximum Displacement 0.014918 0.001800 NO RMS Displacement 0.006944 0.001200 NO Predicted change in Energy=-1.756914D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.707361 2.202722 0.001209 2 13 0 -0.754302 -0.233426 -0.004889 3 35 0 -0.779964 2.254409 -0.044875 4 35 0 1.733443 -0.285423 -0.004680 5 17 0 2.389328 2.906874 1.851336 6 17 0 -1.470148 -0.912599 1.841774 7 17 0 2.461649 2.920418 -1.815069 8 17 0 -1.475267 -0.975691 -1.824822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.463328 0.000000 3 Br 2.488289 2.488289 0.000000 4 Br 2.488289 2.488289 3.573455 0.000000 5 Cl 2.093771 4.815545 3.750432 3.750432 0.000000 6 Cl 4.815545 2.093771 3.750432 3.750432 5.429919 7 Cl 2.093539 4.854465 3.753027 3.753027 3.667143 8 Cl 4.854465 2.093539 3.753027 3.753027 6.597238 6 7 8 6 Cl 0.000000 7 Cl 6.597238 0.000000 8 Cl 3.667143 5.538869 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Cl4),SGV'(Br2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 -1.731664 0.003511 2 13 0 0.000000 1.731664 0.003511 3 35 0 1.786727 0.000000 -0.019428 4 35 0 -1.786727 0.000000 -0.019428 5 17 0 0.000000 -2.714960 1.852026 6 17 0 0.000000 2.714960 1.852026 7 17 0 0.000000 -2.769435 -1.814712 8 17 0 0.000000 2.769435 -1.814712 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5187946 0.3001066 0.2942337 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 21 symmetry adapted cartesian basis functions of B1 symmetry. There are 44 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 41 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 750.4988128965 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= 4 SFac= 4.00D+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. 4 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 EigKep= 5.97D-03 NBF= 45 17 21 41 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 21 41 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (B2) (B1) (B1) (A1) (A1) (B1) (B2) (A2) (A2) (B2) (B1) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=37822088. 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) = -2352.40630990 A.U. after 8 cycles NFock= 8 Conv=0.15D-08 -V/T= 2.0097 4 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=1 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 -0.000089364 -0.000087562 0.000055126 2 13 0.000088350 0.000088310 0.000055566 3 35 -0.000169815 0.000171628 -0.000013845 4 35 0.000170018 -0.000171778 -0.000008410 5 17 0.000182470 0.000176894 -0.000232359 6 17 -0.000178203 -0.000180041 -0.000233252 7 17 0.000137779 0.000139335 0.000188932 8 17 -0.000141235 -0.000136787 0.000188241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233252 RMS 0.000149957 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000570876 RMS 0.000216391 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 6 7 DE= -2.68D-05 DEPred=-1.76D-05 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 2.29D-02 DXNew= 3.0918D+00 6.8626D-02 Trust test= 1.52D+00 RLast= 2.29D-02 DXMaxT set to 1.84D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00205 0.06340 0.08491 0.08881 0.09964 Eigenvalues --- 0.10143 0.10165 0.13956 0.13956 0.13969 Eigenvalues --- 0.13969 0.16073 0.17088 0.17088 0.17189 Eigenvalues --- 0.17459 0.20511 0.25990 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-5.79430009D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.15418 -1.11386 -0.04031 Iteration 1 RMS(Cart)= 0.01820809 RMS(Int)= 0.00018016 Iteration 2 RMS(Cart)= 0.00012998 RMS(Int)= 0.00013197 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013197 ClnCor: largest displacement from symmetrization is 8.95D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70218 0.00020 0.00168 0.00003 0.00171 4.70389 R2 4.70218 0.00020 0.00168 0.00003 0.00171 4.70389 R3 3.95665 -0.00009 -0.00223 0.00147 -0.00077 3.95589 R4 3.95621 -0.00007 -0.00084 0.00043 -0.00041 3.95581 R5 4.70218 0.00020 0.00168 0.00003 0.00171 4.70389 R6 4.70218 0.00020 0.00168 0.00003 0.00171 4.70389 R7 3.95665 -0.00009 -0.00223 0.00147 -0.00077 3.95589 R8 3.95621 -0.00007 -0.00084 0.00043 -0.00041 3.95581 A1 1.60201 -0.00008 0.00270 -0.00112 0.00125 1.60326 A2 1.91237 0.00024 0.00187 0.00100 0.00293 1.91529 A3 1.91449 0.00015 0.00134 0.00028 0.00167 1.91616 A4 1.91237 0.00024 0.00187 0.00100 0.00293 1.91529 A5 1.91449 0.00015 0.00134 0.00028 0.00167 1.91616 A6 2.13408 -0.00057 -0.00648 -0.00134 -0.00782 2.12625 A7 1.60201 -0.00008 0.00270 -0.00112 0.00125 1.60326 A8 1.91237 0.00024 0.00187 0.00100 0.00293 1.91529 A9 1.91449 0.00015 0.00134 0.00028 0.00167 1.91616 A10 1.91237 0.00024 0.00187 0.00100 0.00293 1.91529 A11 1.91449 0.00015 0.00134 0.00028 0.00167 1.91616 A12 2.13408 -0.00057 -0.00648 -0.00134 -0.00782 2.12625 A13 1.53942 0.00008 -0.00184 0.00115 -0.00109 1.53833 A14 1.53942 0.00008 -0.00184 0.00115 -0.00109 1.53833 D1 0.01845 0.00001 -0.01271 -0.00177 -0.01448 0.00397 D2 -1.92789 -0.00027 -0.01610 -0.00258 -0.01864 -1.94653 D3 1.96744 0.00017 -0.00997 -0.00187 -0.01188 1.95556 D4 -0.01845 -0.00001 0.01271 0.00177 0.01448 -0.00397 D5 1.92789 0.00027 0.01610 0.00258 0.01864 1.94653 D6 -1.96744 -0.00017 0.00997 0.00187 0.01188 -1.95556 D7 -0.01845 -0.00001 0.01271 0.00177 0.01448 -0.00397 D8 1.92789 0.00027 0.01610 0.00258 0.01864 1.94653 D9 -1.96744 -0.00017 0.00997 0.00187 0.01188 -1.95556 D10 0.01845 0.00001 -0.01271 -0.00177 -0.01448 0.00397 D11 -1.92789 -0.00027 -0.01610 -0.00258 -0.01864 -1.94653 D12 1.96744 0.00017 -0.00997 -0.00187 -0.01188 1.95556 Item Value Threshold Converged? Maximum Force 0.000571 0.000450 NO RMS Force 0.000216 0.000300 YES Maximum Displacement 0.037293 0.001800 NO RMS Displacement 0.018202 0.001200 NO Predicted change in Energy=-1.260405D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.707106 2.202490 0.002478 2 13 0 -0.754070 -0.233176 -0.003619 3 35 0 -0.781358 2.255769 -0.025622 4 35 0 1.734483 -0.286522 0.014611 5 17 0 2.409063 2.926178 1.837065 6 17 0 -1.489620 -0.932096 1.827407 7 17 0 2.451739 2.910513 -1.821316 8 17 0 -1.465244 -0.965870 -1.831020 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.462642 0.000000 3 Br 2.489192 2.489192 0.000000 4 Br 2.489192 2.489192 3.576915 0.000000 5 Cl 2.093365 4.834775 3.754708 3.754708 0.000000 6 Cl 4.834775 2.093365 3.754708 3.754708 5.485080 7 Cl 2.093323 4.843967 3.755812 3.755812 3.658664 8 Cl 4.843967 2.093323 3.755812 3.755812 6.604024 6 7 8 6 Cl 0.000000 7 Cl 6.604024 0.000000 8 Cl 3.658664 5.510825 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Cl4),SGV'(Br2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 -1.731321 0.000612 2 13 0 0.000000 1.731321 0.000612 3 35 0 1.788457 0.000000 -0.004323 4 35 0 -1.788457 0.000000 -0.004323 5 17 0 0.000000 -2.742540 1.833537 6 17 0 0.000000 2.742540 1.833537 7 17 0 0.000000 -2.755413 -1.825104 8 17 0 0.000000 2.755413 -1.825104 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5194351 0.2995965 0.2932058 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 21 symmetry adapted cartesian basis functions of B1 symmetry. There are 44 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 41 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 750.2898991160 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= 4 SFac= 4.00D+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. 4 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 EigKep= 5.99D-03 NBF= 45 17 21 41 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 21 41 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A2) (B1) (B2) (B1) (A2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (B2) (B1) (B1) (A1) (A1) (B1) (B2) (A2) (A2) (B2) (B1) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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 symmetry-blocked form, NReq=37822088. 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) = -2352.40632391 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0097 4 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=1 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 0.000025038 0.000025163 0.000024350 2 13 -0.000025484 -0.000024835 0.000024225 3 35 0.000098970 -0.000099967 -0.000015715 4 35 -0.000098653 0.000099733 -0.000018875 5 17 0.000054765 0.000054618 0.000026693 6 17 -0.000055252 -0.000054259 0.000026421 7 17 0.000035691 0.000034790 -0.000033462 8 17 -0.000035076 -0.000035243 -0.000033637 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099967 RMS 0.000051791 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000225652 RMS 0.000089821 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 6 7 8 DE= -1.40D-05 DEPred=-1.26D-05 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 5.46D-02 DXNew= 3.0918D+00 1.6375D-01 Trust test= 1.11D+00 RLast= 5.46D-02 DXMaxT set to 1.84D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00193 0.06386 0.08229 0.08882 0.09926 Eigenvalues --- 0.10141 0.10153 0.13991 0.13991 0.13996 Eigenvalues --- 0.13996 0.16004 0.17088 0.17088 0.17189 Eigenvalues --- 0.17433 0.20461 0.27082 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-5.65756577D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.74866 -1.54581 0.78273 0.01442 Iteration 1 RMS(Cart)= 0.00595322 RMS(Int)= 0.00004336 Iteration 2 RMS(Cart)= 0.00001242 RMS(Int)= 0.00004189 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004189 ClnCor: largest displacement from symmetrization is 3.93D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70389 0.00001 0.00004 0.00017 0.00021 4.70410 R2 4.70389 0.00001 0.00004 0.00017 0.00021 4.70410 R3 3.95589 0.00006 0.00095 -0.00071 0.00024 3.95613 R4 3.95581 0.00005 0.00028 0.00006 0.00034 3.95614 R5 4.70389 0.00001 0.00004 0.00017 0.00021 4.70410 R6 4.70389 0.00001 0.00004 0.00017 0.00021 4.70410 R7 3.95589 0.00006 0.00095 -0.00071 0.00024 3.95613 R8 3.95581 0.00005 0.00028 0.00006 0.00034 3.95614 A1 1.60326 -0.00023 -0.00085 -0.00060 -0.00134 1.60191 A2 1.91529 0.00009 0.00087 0.00014 0.00100 1.91629 A3 1.91616 0.00005 0.00010 0.00011 0.00019 1.91635 A4 1.91529 0.00009 0.00087 0.00014 0.00100 1.91629 A5 1.91616 0.00005 0.00010 0.00011 0.00019 1.91635 A6 2.12625 -0.00008 -0.00103 -0.00003 -0.00107 2.12519 A7 1.60326 -0.00023 -0.00085 -0.00060 -0.00134 1.60191 A8 1.91529 0.00009 0.00087 0.00014 0.00100 1.91629 A9 1.91616 0.00005 0.00010 0.00011 0.00019 1.91635 A10 1.91529 0.00009 0.00087 0.00014 0.00100 1.91629 A11 1.91616 0.00005 0.00010 0.00011 0.00019 1.91635 A12 2.12625 -0.00008 -0.00103 -0.00003 -0.00107 2.12519 A13 1.53833 0.00023 0.00062 0.00060 0.00135 1.53968 A14 1.53833 0.00023 0.00062 0.00060 0.00135 1.53968 D1 0.00397 0.00001 -0.00434 -0.00007 -0.00441 -0.00044 D2 -1.94653 -0.00001 -0.00511 0.00000 -0.00512 -1.95165 D3 1.95556 -0.00002 -0.00454 -0.00017 -0.00470 1.95085 D4 -0.00397 -0.00001 0.00434 0.00007 0.00441 0.00044 D5 1.94653 0.00001 0.00511 0.00000 0.00512 1.95165 D6 -1.95556 0.00002 0.00454 0.00017 0.00470 -1.95085 D7 -0.00397 -0.00001 0.00434 0.00007 0.00441 0.00044 D8 1.94653 0.00001 0.00511 0.00000 0.00512 1.95165 D9 -1.95556 0.00002 0.00454 0.00017 0.00470 -1.95085 D10 0.00397 0.00001 -0.00434 -0.00007 -0.00441 -0.00044 D11 -1.94653 -0.00001 -0.00511 0.00000 -0.00512 -1.95165 D12 1.95556 -0.00002 -0.00454 -0.00017 -0.00470 1.95085 Item Value Threshold Converged? Maximum Force 0.000226 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.012500 0.001800 NO RMS Displacement 0.005951 0.001200 NO Predicted change in Energy=-4.752914D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.708014 2.203397 0.003047 2 13 0 -0.754989 -0.234076 -0.003054 3 35 0 -0.780649 2.255038 -0.019560 4 35 0 1.733664 -0.285710 0.020649 5 17 0 2.415678 2.932665 1.833375 6 17 0 -1.496167 -0.938634 1.823684 7 17 0 2.448515 2.907277 -1.824235 8 17 0 -1.461966 -0.962673 -1.833923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.465213 0.000000 3 Br 2.489301 2.489301 0.000000 4 Br 2.489301 2.489301 3.574743 0.000000 5 Cl 2.093495 4.842918 3.756202 3.756202 0.000000 6 Cl 4.842918 2.093495 3.756202 3.756202 5.503597 7 Cl 2.093502 4.842235 3.756298 3.756298 3.657846 8 Cl 4.842235 2.093502 3.756298 3.756298 6.607485 6 7 8 6 Cl 0.000000 7 Cl 6.607485 0.000000 8 Cl 3.657846 5.501679 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Cl4),SGV'(Br2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 -1.732606 -0.000122 2 13 0 0.000000 1.732606 -0.000122 3 35 0 1.787372 0.000000 0.000427 4 35 0 -1.787372 0.000000 0.000427 5 17 0 0.000000 -2.751799 1.828530 6 17 0 0.000000 2.751799 1.828530 7 17 0 0.000000 -2.750839 -1.829315 8 17 0 0.000000 2.750839 -1.829315 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5198742 0.2992722 0.2929638 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 21 symmetry adapted cartesian basis functions of B1 symmetry. There are 44 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 21 symmetry adapted basis functions of B1 symmetry. There are 41 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 750.1026368771 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= 4 SFac= 4.00D+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. 4 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 EigKep= 6.01D-03 NBF= 45 17 21 41 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 21 41 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (B2) (B1) (B1) (A1) (A1) (B1) (B2) (A2) (A2) (B2) (B1) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=37822088. 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) = -2352.40632533 A.U. after 7 cycles NFock= 7 Conv=0.64D-08 -V/T= 2.0097 4 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=1 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 0.000030533 0.000030255 0.000002467 2 13 -0.000030577 -0.000030222 0.000002316 3 35 0.000044491 -0.000044947 -0.000003680 4 35 -0.000044410 0.000044888 -0.000005102 5 17 0.000005923 0.000005809 -0.000003256 6 17 -0.000005863 -0.000005854 -0.000003285 7 17 0.000003313 0.000003362 0.000005279 8 17 -0.000003410 -0.000003291 0.000005262 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044947 RMS 0.000022354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000088259 RMS 0.000032585 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 Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 DE= -1.41D-06 DEPred=-4.75D-07 R= 2.98D+00 TightC=F SS= 1.41D+00 RLast= 1.69D-02 DXNew= 3.0918D+00 5.0664D-02 Trust test= 2.98D+00 RLast= 1.69D-02 DXMaxT set to 1.84D+00 ITU= 1 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00200 0.06819 0.07894 0.08882 0.09937 Eigenvalues --- 0.10144 0.10148 0.12771 0.13978 0.13978 Eigenvalues --- 0.13979 0.13979 0.16706 0.17088 0.17088 Eigenvalues --- 0.17203 0.17437 0.20961 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.02025402D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.71113 -0.97751 0.49135 -0.22921 0.00424 Iteration 1 RMS(Cart)= 0.00083938 RMS(Int)= 0.00001700 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00001700 ClnCor: largest displacement from symmetrization is 8.29D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70410 0.00000 0.00009 -0.00001 0.00008 4.70418 R2 4.70410 0.00000 0.00009 -0.00001 0.00008 4.70418 R3 3.95613 0.00000 -0.00004 0.00002 -0.00002 3.95611 R4 3.95614 0.00000 0.00018 -0.00020 -0.00002 3.95613 R5 4.70410 0.00000 0.00009 -0.00001 0.00008 4.70418 R6 4.70410 0.00000 0.00009 -0.00001 0.00008 4.70418 R7 3.95613 0.00000 -0.00004 0.00002 -0.00002 3.95611 R8 3.95614 0.00000 0.00018 -0.00020 -0.00002 3.95613 A1 1.60191 -0.00009 -0.00084 -0.00004 -0.00084 1.60108 A2 1.91629 0.00002 0.00032 -0.00001 0.00030 1.91659 A3 1.91635 0.00002 0.00016 0.00002 0.00017 1.91653 A4 1.91629 0.00002 0.00032 -0.00001 0.00030 1.91659 A5 1.91635 0.00002 0.00016 0.00002 0.00017 1.91653 A6 2.12519 -0.00002 -0.00025 0.00000 -0.00025 2.12494 A7 1.60191 -0.00009 -0.00084 -0.00004 -0.00084 1.60108 A8 1.91629 0.00002 0.00032 -0.00001 0.00030 1.91659 A9 1.91635 0.00002 0.00016 0.00002 0.00017 1.91653 A10 1.91629 0.00002 0.00032 -0.00001 0.00030 1.91659 A11 1.91635 0.00002 0.00016 0.00002 0.00017 1.91653 A12 2.12519 -0.00002 -0.00025 0.00000 -0.00025 2.12494 A13 1.53968 0.00009 0.00074 0.00004 0.00084 1.54052 A14 1.53968 0.00009 0.00074 0.00004 0.00084 1.54052 D1 -0.00044 0.00000 0.00030 0.00000 0.00029 -0.00015 D2 -1.95165 0.00001 0.00024 0.00002 0.00025 -1.95140 D3 1.95085 -0.00001 0.00016 0.00001 0.00017 1.95103 D4 0.00044 0.00000 -0.00030 0.00000 -0.00029 0.00015 D5 1.95165 -0.00001 -0.00024 -0.00002 -0.00025 1.95140 D6 -1.95085 0.00001 -0.00016 -0.00001 -0.00017 -1.95103 D7 0.00044 0.00000 -0.00030 0.00000 -0.00029 0.00015 D8 1.95165 -0.00001 -0.00024 -0.00002 -0.00025 1.95140 D9 -1.95085 0.00001 -0.00016 -0.00001 -0.00017 -1.95103 D10 -0.00044 0.00000 0.00030 0.00000 0.00029 -0.00015 D11 -1.95165 0.00001 0.00024 0.00002 0.00025 -1.95140 D12 1.95085 -0.00001 0.00016 0.00001 0.00017 1.95103 Item Value Threshold Converged? Maximum Force 0.000088 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.001618 0.001800 YES RMS Displacement 0.000839 0.001200 YES Predicted change in Energy=-1.424979D-07 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(1,5) 2.0935 -DE/DX = 0.0 ! ! R4 R(1,7) 2.0935 -DE/DX = 0.0 ! ! R5 R(2,3) 2.4893 -DE/DX = 0.0 ! ! R6 R(2,4) 2.4893 -DE/DX = 0.0 ! ! R7 R(2,6) 2.0935 -DE/DX = 0.0 ! ! R8 R(2,8) 2.0935 -DE/DX = 0.0 ! ! A1 A(3,1,4) 91.7827 -DE/DX = -0.0001 ! ! A2 A(3,1,5) 109.7951 -DE/DX = 0.0 ! ! A3 A(3,1,7) 109.799 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.7951 -DE/DX = 0.0 ! ! A5 A(4,1,7) 109.799 -DE/DX = 0.0 ! ! A6 A(5,1,7) 121.7643 -DE/DX = 0.0 ! ! A7 A(3,2,4) 91.7827 -DE/DX = -0.0001 ! ! A8 A(3,2,6) 109.7951 -DE/DX = 0.0 ! ! A9 A(3,2,8) 109.799 -DE/DX = 0.0 ! ! A10 A(4,2,6) 109.7951 -DE/DX = 0.0 ! ! A11 A(4,2,8) 109.799 -DE/DX = 0.0 ! ! A12 A(6,2,8) 121.7643 -DE/DX = 0.0 ! ! A13 A(1,3,2) 88.2173 -DE/DX = 0.0001 ! ! A14 A(1,4,2) 88.2173 -DE/DX = 0.0001 ! ! D1 D(4,1,3,2) -0.0253 -DE/DX = 0.0 ! ! D2 D(5,1,3,2) -111.8212 -DE/DX = 0.0 ! ! D3 D(7,1,3,2) 111.7756 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) 0.0253 -DE/DX = 0.0 ! ! D5 D(5,1,4,2) 111.8212 -DE/DX = 0.0 ! ! D6 D(7,1,4,2) -111.7756 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) 0.0253 -DE/DX = 0.0 ! ! D8 D(6,2,3,1) 111.8212 -DE/DX = 0.0 ! ! D9 D(8,2,3,1) -111.7756 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) -0.0253 -DE/DX = 0.0 ! ! D11 D(6,2,4,1) -111.8212 -DE/DX = 0.0 ! ! D12 D(8,2,4,1) 111.7756 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.708014 2.203397 0.003047 2 13 0 -0.754989 -0.234076 -0.003054 3 35 0 -0.780649 2.255038 -0.019560 4 35 0 1.733664 -0.285710 0.020649 5 17 0 2.415678 2.932665 1.833375 6 17 0 -1.496167 -0.938634 1.823684 7 17 0 2.448515 2.907277 -1.824235 8 17 0 -1.461966 -0.962673 -1.833923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.465213 0.000000 3 Br 2.489301 2.489301 0.000000 4 Br 2.489301 2.489301 3.574743 0.000000 5 Cl 2.093495 4.842918 3.756202 3.756202 0.000000 6 Cl 4.842918 2.093495 3.756202 3.756202 5.503597 7 Cl 2.093502 4.842235 3.756298 3.756298 3.657846 8 Cl 4.842235 2.093502 3.756298 3.756298 6.607485 6 7 8 6 Cl 0.000000 7 Cl 6.607485 0.000000 8 Cl 3.657846 5.501679 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Cl4),SGV'(Br2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 -1.732606 -0.000122 2 13 0 0.000000 1.732606 -0.000122 3 35 0 1.787372 0.000000 0.000427 4 35 0 -1.787372 0.000000 0.000427 5 17 0 0.000000 -2.751799 1.828530 6 17 0 0.000000 2.751799 1.828530 7 17 0 0.000000 -2.750839 -1.829315 8 17 0 0.000000 2.750839 -1.829315 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5198742 0.2992722 0.2929638 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B2) (B2) (A1) (A1) (A1) (B2) (B2) (B2) (A1) (A1) (A1) (B2) (B2) (A1) (A2) (B1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (A2) (A1) (A1) (B2) (B2) (B1) (B1) (A1) (A1) (B1) (B2) (A2) (A2) (B2) (B1) (A1) Virtual (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (B2) (A2) (B1) (B1) (A1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B2) (A2) (A1) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A2) (A2) (B1) (A1) (B2) (A1) (B2) (B2) (A1) (B1) (A1) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.53734-101.53733-101.53732-101.53732 -56.15906 Alpha occ. eigenvalues -- -56.15906 -9.47113 -9.47111 -9.47108 -9.47108 Alpha occ. eigenvalues -- -7.23076 -7.23076 -7.23074 -7.23074 -7.22605 Alpha occ. eigenvalues -- -7.22605 -7.22603 -7.22602 -7.22586 -7.22585 Alpha occ. eigenvalues -- -7.22584 -7.22584 -4.24815 -4.24815 -2.80226 Alpha occ. eigenvalues -- -2.80226 -2.80143 -2.80143 -2.79926 -2.79925 Alpha occ. eigenvalues -- -0.85444 -0.84200 -0.83146 -0.83133 -0.83025 Alpha occ. eigenvalues -- -0.82365 -0.49391 -0.48457 -0.43060 -0.42574 Alpha occ. eigenvalues -- -0.41812 -0.40558 -0.40311 -0.38063 -0.37065 Alpha occ. eigenvalues -- -0.36916 -0.35833 -0.35662 -0.35470 -0.34941 Alpha occ. eigenvalues -- -0.34688 -0.34239 -0.33788 -0.33500 Alpha virt. eigenvalues -- -0.06865 -0.06249 -0.03010 0.01476 0.01649 Alpha virt. eigenvalues -- 0.02761 0.02914 0.04723 0.08948 0.11969 Alpha virt. eigenvalues -- 0.13536 0.14953 0.16250 0.17928 0.18187 Alpha virt. eigenvalues -- 0.21446 0.32003 0.32841 0.32973 0.33798 Alpha virt. eigenvalues -- 0.34029 0.34117 0.34781 0.41267 0.43193 Alpha virt. eigenvalues -- 0.43430 0.43573 0.45070 0.45511 0.46126 Alpha virt. eigenvalues -- 0.48470 0.50131 0.50692 0.53933 0.55145 Alpha virt. eigenvalues -- 0.55994 0.57300 0.59710 0.60595 0.61067 Alpha virt. eigenvalues -- 0.61894 0.62559 0.62889 0.64003 0.67430 Alpha virt. eigenvalues -- 0.68150 0.68428 0.79572 0.84947 0.85004 Alpha virt. eigenvalues -- 0.85080 0.85222 0.85304 0.85406 0.85561 Alpha virt. eigenvalues -- 0.86539 0.89331 0.90282 0.91713 0.92673 Alpha virt. eigenvalues -- 0.94964 0.95381 0.98983 1.01981 1.20468 Alpha virt. eigenvalues -- 1.21262 1.27162 1.27695 19.05673 19.81283 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.303738 -0.037023 0.213352 0.213352 0.412316 -0.004225 2 Al -0.037023 11.303738 0.213352 0.213352 -0.004225 0.412316 3 Br 0.213352 0.213352 6.815499 -0.047166 -0.017836 -0.017836 4 Br 0.213352 0.213352 -0.047166 6.815499 -0.017836 -0.017836 5 Cl 0.412316 -0.004225 -0.017836 -0.017836 16.828180 0.000048 6 Cl -0.004225 0.412316 -0.017836 -0.017836 0.000048 16.828180 7 Cl 0.412307 -0.004226 -0.017833 -0.017833 -0.017291 -0.000001 8 Cl -0.004226 0.412307 -0.017833 -0.017833 -0.000001 -0.017291 7 8 1 Al 0.412307 -0.004226 2 Al -0.004226 0.412307 3 Br -0.017833 -0.017833 4 Br -0.017833 -0.017833 5 Cl -0.017291 -0.000001 6 Cl -0.000001 -0.017291 7 Cl 16.828184 0.000048 8 Cl 0.000048 16.828184 Mulliken charges: 1 1 Al 0.490408 2 Al 0.490408 3 Br -0.123699 4 Br -0.123699 5 Cl -0.183356 6 Cl -0.183356 7 Cl -0.183353 8 Cl -0.183353 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.490408 2 Al 0.490408 3 Br -0.123699 4 Br -0.123699 5 Cl -0.183356 6 Cl -0.183356 7 Cl -0.183353 8 Cl -0.183353 Electronic spatial extent (au): = 3337.2515 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0004 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -104.1784 YY= -115.7077 ZZ= -114.1727 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 7.1745 YY= -4.3548 ZZ= -2.8198 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0356 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0101 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0053 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -708.9470 YYYY= -2989.1659 ZZZZ= -1155.1306 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -580.0856 XXZZ= -317.5748 YYZZ= -709.8799 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.501026368771D+02 E-N=-7.084880631391D+03 KE= 2.329846244197D+03 Symmetry A1 KE= 1.052668668153D+03 Symmetry A2 KE= 1.121265348460D+02 Symmetry B1 KE= 1.143785277728D+02 Symmetry B2 KE= 1.050672513426D+03 1\1\GINC-CX1-29-15-3\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\17-Nov-2014 \0\\# opt b3lyp/gen geom=connectivity integral=grid=ultrafine gfinput pseudo=cards\\Al2Cl4Br2 Isomer 1 Optimisation\\0,1\Al,1.7080138145,2.2 03397459,0.0030472017\Al,-0.754988907,-0.2340762807,-0.0030544688\Br,- 0.7806492732,2.2550382061,-0.0195598796\Br,1.7336641321,-0.2857096187, 0.0206491342\Cl,2.4156780686,2.9326651891,1.8333750634\Cl,-1.496167070 1,-0.9386337406,1.8236841321\Cl,2.448515237,2.907276614,-1.824235148\C l,-1.4619664854,-0.9626730311,-1.8339227016\\Version=ES64L-G09RevD.01\ State=1-A1\HF=-2352.4063253\RMSD=6.354e-09\RMSF=2.235e-05\Dipole=-0.00 00016,0.0000012,0.0001741\Quadrupole=1.0029468,1.0925375,-2.0954843,-4 .2851601,0.0573573,-0.0608172\PG=C02V [SGV(Al2Cl4),SGV'(Br2)]\\@ THERE IS NO SCIENCE WITHOUT FANCY, NOR ART WITHOUT FACTS. -- VLADIMIR NABAKOV Job cpu time: 0 days 0 hours 4 minutes 34.4 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 17 16:14:42 2014.