Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/102313/Gau-25278.inp" -scrdir="/home/scan-user-1/run/102313/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 25279. 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.8295011.cx1b/rwf ---------------------------------------------------------------------- # opt b3lyp/gen geom=connectivity gfinput integral=grid=ultrafine pseu do=cards ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,75=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------- Al2Cl4Br2 Isomer 3 Optimisation ------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. -1.73304 -0.00023 Al 0. 1.73304 -0.00023 Cl 0. -2.75145 -1.8292 Cl 0. 2.75145 -1.8292 Cl 1.78689 0. 0.00039 Br 0. -2.89619 2.08764 Br 0. 2.89619 2.08764 Cl -1.78689 0. 0.00039 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.0934 estimate D2E/DX2 ! ! R2 R(1,5) 2.4893 estimate D2E/DX2 ! ! R3 R(1,6) 2.39 estimate D2E/DX2 ! ! R4 R(1,8) 2.4893 estimate D2E/DX2 ! ! R5 R(2,4) 2.0934 estimate D2E/DX2 ! ! R6 R(2,5) 2.4893 estimate D2E/DX2 ! ! R7 R(2,7) 2.39 estimate D2E/DX2 ! ! R8 R(2,8) 2.4893 estimate D2E/DX2 ! ! A1 A(3,1,5) 109.8106 estimate D2E/DX2 ! ! A2 A(3,1,6) 121.7676 estimate D2E/DX2 ! ! A3 A(3,1,8) 109.8106 estimate D2E/DX2 ! ! A4 A(5,1,6) 109.7922 estimate D2E/DX2 ! ! A5 A(5,1,8) 91.7532 estimate D2E/DX2 ! ! A6 A(6,1,8) 109.7922 estimate D2E/DX2 ! ! A7 A(4,2,5) 109.8106 estimate D2E/DX2 ! ! A8 A(4,2,7) 121.7676 estimate D2E/DX2 ! ! A9 A(4,2,8) 109.8106 estimate D2E/DX2 ! ! A10 A(5,2,7) 109.7922 estimate D2E/DX2 ! ! A11 A(5,2,8) 91.7532 estimate D2E/DX2 ! ! A12 A(7,2,8) 109.7922 estimate D2E/DX2 ! ! A13 A(1,5,2) 88.2467 estimate D2E/DX2 ! ! A14 A(1,8,2) 88.2467 estimate D2E/DX2 ! ! D1 D(3,1,5,2) 111.7752 estimate D2E/DX2 ! ! D2 D(6,1,5,2) -111.809 estimate D2E/DX2 ! ! D3 D(8,1,5,2) -0.0284 estimate D2E/DX2 ! ! D4 D(3,1,8,2) -111.7752 estimate D2E/DX2 ! ! D5 D(5,1,8,2) 0.0284 estimate D2E/DX2 ! ! D6 D(6,1,8,2) 111.809 estimate D2E/DX2 ! ! D7 D(4,2,5,1) -111.7752 estimate D2E/DX2 ! ! D8 D(7,2,5,1) 111.809 estimate D2E/DX2 ! ! D9 D(8,2,5,1) 0.0284 estimate D2E/DX2 ! ! D10 D(4,2,8,1) 111.7752 estimate D2E/DX2 ! ! D11 D(5,2,8,1) -0.0284 estimate D2E/DX2 ! ! D12 D(7,2,8,1) -111.809 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 0.000000 -1.733035 -0.000226 2 13 0 0.000000 1.733035 -0.000226 3 17 0 0.000000 -2.751445 -1.829198 4 17 0 0.000000 2.751445 -1.829198 5 17 0 1.786894 0.000000 0.000391 6 35 0 0.000000 -2.896192 2.087635 7 35 0 0.000000 2.896192 2.087635 8 17 0 -1.786894 0.000000 0.000391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.466070 0.000000 3 Cl 2.093394 4.843108 0.000000 4 Cl 4.843108 2.093394 5.502890 0.000000 5 Cl 2.489257 2.489257 3.756439 3.756439 0.000000 6 Br 2.390000 5.078278 3.919507 6.872946 3.992181 7 Br 5.078278 2.390000 6.872946 3.919507 3.992181 8 Cl 2.489257 2.489257 3.756439 3.756439 3.573788 6 7 8 6 Br 0.000000 7 Br 5.792384 0.000000 8 Cl 3.992181 3.992181 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] 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 1.733035 0.512111 2 13 0 0.000000 -1.733035 0.512111 3 17 0 0.000000 2.751445 2.341083 4 17 0 0.000000 -2.751445 2.341083 5 17 0 1.786894 0.000000 0.511494 6 35 0 0.000000 2.896192 -1.575750 7 35 0 0.000000 -2.896192 -1.575750 8 17 0 -1.786894 0.000000 0.511494 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4908265 0.2257399 0.1790984 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 7 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 8 17 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 7 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 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 25 symmetry adapted basis functions of B1 symmetry. There are 37 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 784.4753942379 Hartrees. 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= 692 LenP2D= 4097. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.66D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 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) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (B1) (A2) (A1) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (A1) (B2) (A2) (B2) (B1) (A1) (B1) (A1) (B2) (A2) (B1) (B2) (A2) (A1) (B1) Virtual (A1) (B2) (B1) (A1) (B2) (A2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B2) (B2) (A1) (B2) (B1) (A1) (A1) (A2) (B2) (B1) (A2) (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B1) (B1) (A2) (A1) (B2) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (A2) (B1) (B2) (A2) (B1) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=37734152. 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) = -2352.39191697 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0099 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (B2) (B1) (A1) (A2) (B2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A1) (B2) (A2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (B1) (A1) (B1) (A2) (B2) (B2) (A1) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.58500-101.58498-101.54850-101.54849 -56.18405 Alpha occ. eigenvalues -- -56.18404 -9.51681 -9.51676 -9.48202 -9.48199 Alpha occ. eigenvalues -- -7.27492 -7.27491 -7.27464 -7.27463 -7.27059 Alpha occ. eigenvalues -- -7.27057 -7.24184 -7.24184 -7.23687 -7.23687 Alpha occ. eigenvalues -- -7.23668 -7.23667 -4.26725 -4.26724 -2.82144 Alpha occ. eigenvalues -- -2.82143 -2.82058 -2.82057 -2.81872 -2.81871 Alpha occ. eigenvalues -- -0.87809 -0.86520 -0.84645 -0.84483 -0.77209 Alpha occ. eigenvalues -- -0.77175 -0.48910 -0.48888 -0.43511 -0.43005 Alpha occ. eigenvalues -- -0.41240 -0.40810 -0.40024 -0.38432 -0.38426 Alpha occ. eigenvalues -- -0.36921 -0.36103 -0.35863 -0.35800 -0.35539 Alpha occ. eigenvalues -- -0.31916 -0.31837 -0.31678 -0.31656 Alpha virt. eigenvalues -- -0.10480 -0.09433 -0.04803 -0.00780 -0.00094 Alpha virt. eigenvalues -- 0.00321 0.01047 0.03935 0.08399 0.11922 Alpha virt. eigenvalues -- 0.12629 0.14574 0.14823 0.17189 0.17659 Alpha virt. eigenvalues -- 0.20792 0.29879 0.31703 0.32667 0.32829 Alpha virt. eigenvalues -- 0.34707 0.36725 0.36743 0.38873 0.39054 Alpha virt. eigenvalues -- 0.42358 0.42985 0.44539 0.47923 0.47970 Alpha virt. eigenvalues -- 0.49360 0.50483 0.51270 0.52648 0.52813 Alpha virt. eigenvalues -- 0.52886 0.53815 0.58170 0.59129 0.59818 Alpha virt. eigenvalues -- 0.60463 0.61846 0.62706 0.62961 0.63329 Alpha virt. eigenvalues -- 0.63735 0.68808 0.74206 0.80452 0.81108 Alpha virt. eigenvalues -- 0.81664 0.83263 0.84353 0.84479 0.84513 Alpha virt. eigenvalues -- 0.84622 0.84966 0.86059 0.93422 0.93507 Alpha virt. eigenvalues -- 0.94526 0.94662 1.00092 1.01200 1.01726 Alpha virt. eigenvalues -- 1.04500 1.23626 1.24039 18.95496 19.30046 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.260544 -0.032331 0.406798 -0.002764 0.163591 0.402737 2 Al -0.032331 11.260544 -0.002764 0.406798 0.163591 -0.002301 3 Cl 0.406798 -0.002764 16.803941 0.000013 -0.013620 -0.014327 4 Cl -0.002764 0.406798 0.000013 16.803941 -0.013620 -0.000001 5 Cl 0.163591 0.163591 -0.013620 -0.013620 17.038852 -0.012160 6 Br 0.402737 -0.002301 -0.014327 -0.000001 -0.012160 6.824938 7 Br -0.002301 0.402737 -0.000001 -0.014327 -0.012160 0.000007 8 Cl 0.163591 0.163591 -0.013620 -0.013620 -0.027492 -0.012160 7 8 1 Al -0.002301 0.163591 2 Al 0.402737 0.163591 3 Cl -0.000001 -0.013620 4 Cl -0.014327 -0.013620 5 Cl -0.012160 -0.027492 6 Br 0.000007 -0.012160 7 Br 6.824938 -0.012160 8 Cl -0.012160 17.038852 Mulliken charges: 1 1 Al 0.640134 2 Al 0.640134 3 Cl -0.166419 4 Cl -0.166419 5 Cl -0.286982 6 Br -0.186733 7 Br -0.186733 8 Cl -0.286982 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.640134 2 Al 0.640134 3 Cl -0.166419 4 Cl -0.166419 5 Cl -0.286982 6 Br -0.186733 7 Br -0.186733 8 Cl -0.286982 Electronic spatial extent (au): = 3100.6304 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.9552 Tot= 0.9552 Quadrupole moment (field-independent basis, Debye-Ang): XX= -106.0331 YY= -115.7564 ZZ= -114.2890 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 5.9931 YY= -3.7303 ZZ= -2.2628 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -116.1684 XYY= 0.0000 XXY= 0.0000 XXZ= -34.9380 XZZ= 0.0000 YZZ= 0.0000 YYZ= -32.7257 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -619.5571 YYYY= -3405.7954 ZZZZ= -1499.2968 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -638.0134 XXZZ= -360.8031 YYZZ= -824.2358 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.844753942379D+02 E-N=-7.151708756987D+03 KE= 2.329241449177D+03 Symmetry A1 KE= 1.052253204961D+03 Symmetry A2 KE= 1.118220007238D+02 Symmetry B1 KE= 4.818205797580D+02 Symmetry B2 KE= 6.833456637342D+02 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 692 LenP2D= 4097. 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 0.000000000 0.011431755 0.019370500 2 13 0.000000000 -0.011431755 0.019370500 3 17 0.000000000 0.002360997 0.002318434 4 17 0.000000000 -0.002360997 0.002318434 5 17 -0.034655892 0.000000000 0.000171378 6 35 0.000000000 0.013251606 -0.021860312 7 35 0.000000000 -0.013251606 -0.021860312 8 17 0.034655892 0.000000000 0.000171378 ------------------------------------------------------------------- Cartesian Forces: Max 0.034655892 RMS 0.014057588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025546027 RMS 0.009939678 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 --- 0.00230 0.08882 0.08882 0.09467 0.09467 Eigenvalues --- 0.09855 0.10645 0.10684 0.13907 0.13907 Eigenvalues --- 0.13909 0.13909 0.16009 0.16478 0.17418 Eigenvalues --- 0.25000 0.25768 0.25768 RFO step: Lambda=-2.74723173D-02 EMin= 2.30000531D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.630 Iteration 1 RMS(Cart)= 0.05331530 RMS(Int)= 0.00012939 Iteration 2 RMS(Cart)= 0.00021938 RMS(Int)= 0.00001234 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001234 ClnCor: largest displacement from symmetrization is 6.23D-13 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95594 -0.00317 0.00000 -0.00701 -0.00701 3.94893 R2 4.70401 -0.02185 0.00000 -0.11273 -0.11273 4.59128 R3 4.51645 -0.02555 0.00000 -0.13841 -0.13841 4.37803 R4 4.70401 -0.02185 0.00000 -0.11273 -0.11273 4.59128 R5 3.95594 -0.00317 0.00000 -0.00701 -0.00701 3.94893 R6 4.70401 -0.02185 0.00000 -0.11273 -0.11273 4.59128 R7 4.51645 -0.02555 0.00000 -0.13841 -0.13841 4.37803 R8 4.70401 -0.02185 0.00000 -0.11273 -0.11273 4.59128 A1 1.91656 0.00046 0.00000 0.00025 0.00024 1.91679 A2 2.12525 0.00184 0.00000 0.00782 0.00781 2.13306 A3 1.91656 0.00046 0.00000 0.00025 0.00024 1.91679 A4 1.91624 0.00017 0.00000 -0.00068 -0.00070 1.91554 A5 1.60140 -0.00490 0.00000 -0.01248 -0.01249 1.58891 A6 1.91624 0.00017 0.00000 -0.00068 -0.00070 1.91554 A7 1.91656 0.00046 0.00000 0.00025 0.00024 1.91679 A8 2.12525 0.00184 0.00000 0.00782 0.00781 2.13306 A9 1.91656 0.00046 0.00000 0.00025 0.00024 1.91679 A10 1.91624 0.00017 0.00000 -0.00068 -0.00070 1.91554 A11 1.60140 -0.00490 0.00000 -0.01248 -0.01249 1.58891 A12 1.91624 0.00017 0.00000 -0.00068 -0.00070 1.91554 A13 1.54020 0.00490 0.00000 0.01248 0.01249 1.55269 A14 1.54020 0.00490 0.00000 0.01248 0.01249 1.55269 D1 1.95085 -0.00151 0.00000 -0.00522 -0.00521 1.94564 D2 -1.95144 0.00162 0.00000 0.00530 0.00528 -1.94615 D3 -0.00050 -0.00013 0.00000 -0.00054 -0.00054 -0.00103 D4 -1.95085 0.00151 0.00000 0.00522 0.00521 -1.94564 D5 0.00050 0.00013 0.00000 0.00054 0.00054 0.00103 D6 1.95144 -0.00162 0.00000 -0.00530 -0.00528 1.94615 D7 -1.95085 0.00151 0.00000 0.00522 0.00521 -1.94564 D8 1.95144 -0.00162 0.00000 -0.00530 -0.00528 1.94615 D9 0.00050 0.00013 0.00000 0.00054 0.00054 0.00103 D10 1.95085 -0.00151 0.00000 -0.00522 -0.00521 1.94564 D11 -0.00050 -0.00013 0.00000 -0.00054 -0.00054 -0.00103 D12 -1.95144 0.00162 0.00000 0.00530 0.00528 -1.94615 Item Value Threshold Converged? Maximum Force 0.025546 0.000450 NO RMS Force 0.009940 0.000300 NO Maximum Displacement 0.141557 0.001800 NO RMS Displacement 0.053384 0.001200 NO Predicted change in Energy=-1.309580D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 -1.702360 0.014515 2 13 0 0.000000 1.702360 0.014515 3 17 0 0.000000 -2.712439 -1.814833 4 17 0 0.000000 2.712439 -1.814833 5 17 0 1.733473 0.000000 0.015770 6 35 0 0.000000 -2.821283 2.043151 7 35 0 0.000000 2.821283 2.043151 8 17 0 -1.733473 0.000000 0.015770 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.404721 0.000000 3 Cl 2.089682 4.778804 0.000000 4 Cl 4.778804 2.089682 5.424877 0.000000 5 Cl 2.429601 2.429601 3.703155 3.703155 0.000000 6 Br 2.316755 4.957693 3.859519 6.745822 3.882633 7 Br 4.957693 2.316755 6.745822 3.859519 3.882633 8 Cl 2.429601 2.429601 3.703155 3.703155 3.466946 6 7 8 6 Br 0.000000 7 Br 5.642567 0.000000 8 Cl 3.882633 3.882633 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] 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 1.702360 0.486887 2 13 0 0.000000 -1.702360 0.486887 3 17 0 0.000000 2.712439 2.316234 4 17 0 0.000000 -2.712439 2.316234 5 17 0 1.733473 0.000000 0.485631 6 35 0 0.000000 2.821283 -1.541750 7 35 0 0.000000 -2.821283 -1.541750 8 17 0 -1.733473 0.000000 0.485631 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5112251 0.2364433 0.1867851 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 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 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 25 symmetry adapted basis functions of B1 symmetry. There are 37 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 798.9436502483 Hartrees. 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= 694 LenP2D= 4143. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.88D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 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 (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A2) (B2) (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) (B1) (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=37734152. 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) = -2352.40618970 A.U. after 11 cycles NFock= 11 Conv=0.15D-08 -V/T= 2.0098 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4143. 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 0.000000000 0.014090868 0.009567883 2 13 0.000000000 -0.014090868 0.009567883 3 17 0.000000000 0.000949438 0.000401220 4 17 0.000000000 -0.000949438 0.000401220 5 17 -0.026145714 0.000000000 -0.000196072 6 35 0.000000000 0.005878224 -0.009773030 7 35 0.000000000 -0.005878224 -0.009773030 8 17 0.026145714 0.000000000 -0.000196072 ------------------------------------------------------------------- Cartesian Forces: Max 0.026145714 RMS 0.009595406 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016655824 RMS 0.006483711 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.43D-02 DEPred=-1.31D-02 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0110D-01 Trust test= 1.09D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.05457 0.08882 0.09467 0.10029 Eigenvalues --- 0.10670 0.10769 0.11732 0.13725 0.13725 Eigenvalues --- 0.13733 0.13733 0.16054 0.16674 0.17513 Eigenvalues --- 0.24855 0.25768 0.25886 RFO step: Lambda=-4.22498631D-03 EMin= 2.30002101D-03 Quartic linear search produced a step of 1.23656. Iteration 1 RMS(Cart)= 0.07238159 RMS(Int)= 0.01256598 Iteration 2 RMS(Cart)= 0.01296366 RMS(Int)= 0.00005247 Iteration 3 RMS(Cart)= 0.00000660 RMS(Int)= 0.00005237 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005237 ClnCor: largest displacement from symmetrization is 1.19D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94893 -0.00081 -0.00867 0.00688 -0.00180 3.94713 R2 4.59128 -0.01666 -0.13940 -0.09687 -0.23627 4.35501 R3 4.37803 -0.01140 -0.17116 0.07530 -0.09586 4.28217 R4 4.59128 -0.01666 -0.13940 -0.09687 -0.23627 4.35501 R5 3.94893 -0.00081 -0.00867 0.00688 -0.00180 3.94713 R6 4.59128 -0.01666 -0.13940 -0.09687 -0.23627 4.35501 R7 4.37803 -0.01140 -0.17116 0.07530 -0.09586 4.28217 R8 4.59128 -0.01666 -0.13940 -0.09687 -0.23627 4.35501 A1 1.91679 0.00015 0.00029 -0.00197 -0.00178 1.91501 A2 2.13306 0.00101 0.00966 0.00160 0.01121 2.14426 A3 1.91679 0.00015 0.00029 -0.00197 -0.00178 1.91501 A4 1.91554 0.00046 -0.00086 0.00408 0.00315 1.91869 A5 1.58891 -0.00346 -0.01544 -0.00860 -0.02409 1.56481 A6 1.91554 0.00046 -0.00086 0.00408 0.00315 1.91869 A7 1.91679 0.00015 0.00029 -0.00197 -0.00178 1.91501 A8 2.13306 0.00101 0.00966 0.00160 0.01121 2.14426 A9 1.91679 0.00015 0.00029 -0.00197 -0.00178 1.91501 A10 1.91554 0.00046 -0.00086 0.00408 0.00315 1.91869 A11 1.58891 -0.00346 -0.01544 -0.00860 -0.02409 1.56481 A12 1.91554 0.00046 -0.00086 0.00408 0.00315 1.91869 A13 1.55269 0.00346 0.01544 0.00861 0.02409 1.57678 A14 1.55269 0.00346 0.01544 0.00861 0.02409 1.57678 D1 1.94564 -0.00106 -0.00644 -0.00406 -0.01044 1.93519 D2 -1.94615 0.00091 0.00653 0.00011 0.00662 -1.93953 D3 -0.00103 0.00012 -0.00066 0.00177 0.00108 0.00004 D4 -1.94564 0.00106 0.00644 0.00406 0.01044 -1.93519 D5 0.00103 -0.00012 0.00066 -0.00177 -0.00108 -0.00004 D6 1.94615 -0.00091 -0.00653 -0.00011 -0.00662 1.93953 D7 -1.94564 0.00106 0.00644 0.00406 0.01044 -1.93519 D8 1.94615 -0.00091 -0.00653 -0.00011 -0.00662 1.93953 D9 0.00103 -0.00012 0.00066 -0.00177 -0.00108 -0.00004 D10 1.94564 -0.00106 -0.00644 -0.00406 -0.01044 1.93519 D11 -0.00103 0.00012 -0.00066 0.00177 0.00108 0.00004 D12 -1.94615 0.00091 0.00653 0.00011 0.00662 -1.93953 Item Value Threshold Converged? Maximum Force 0.016656 0.000450 NO RMS Force 0.006484 0.000300 NO Maximum Displacement 0.205558 0.001800 NO RMS Displacement 0.084755 0.001200 NO Predicted change in Energy=-1.157442D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 -1.634447 0.027168 2 13 0 0.000000 1.634447 0.027168 3 17 0 0.000000 -2.628345 -1.809940 4 17 0 0.000000 2.628345 -1.809940 5 17 0 1.624696 0.000000 0.027116 6 35 0 0.000000 -2.723647 2.014258 7 35 0 0.000000 2.723647 2.014258 8 17 0 -1.624696 0.000000 0.027116 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.268894 0.000000 3 Cl 2.088731 4.641806 0.000000 4 Cl 4.641806 2.088731 5.256691 0.000000 5 Cl 2.304573 2.304573 3.594803 3.594803 0.000000 6 Br 2.266029 4.789730 3.825386 6.577865 3.742542 7 Br 4.789730 2.266029 6.577865 3.825386 3.742542 8 Cl 2.304573 2.304573 3.594803 3.594803 3.249392 6 7 8 6 Br 0.000000 7 Br 5.447293 0.000000 8 Cl 3.742542 3.742542 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] 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 1.634447 0.467274 2 13 0 0.000000 -1.634447 0.467274 3 17 0 0.000000 2.628345 2.304382 4 17 0 0.000000 -2.628345 2.304382 5 17 0 1.624696 0.000000 0.467326 6 35 0 0.000000 2.723647 -1.519817 7 35 0 0.000000 -2.723647 -1.519817 8 17 0 -1.624696 0.000000 0.467326 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5340053 0.2548836 0.1974170 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 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 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 25 symmetry adapted basis functions of B1 symmetry. There are 37 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 825.7835292267 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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= 702 LenP2D= 4232. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.64D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 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 (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B2) (B1) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (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) (B1) (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=37734152. 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) = -2352.41612413 A.U. after 11 cycles NFock= 11 Conv=0.14D-08 -V/T= 2.0096 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4232. 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 0.000000000 0.004456945 -0.000227929 2 13 0.000000000 -0.004456945 -0.000227929 3 17 0.000000000 -0.001197652 -0.001070324 4 17 0.000000000 0.001197652 -0.001070324 5 17 -0.000196545 0.000000000 -0.000300918 6 35 0.000000000 -0.001739309 0.001599172 7 35 0.000000000 0.001739309 0.001599172 8 17 0.000196545 0.000000000 -0.000300918 ------------------------------------------------------------------- Cartesian Forces: Max 0.004456945 RMS 0.001533189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002238345 RMS 0.000898078 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -9.93D-03 DEPred=-1.16D-02 R= 8.58D-01 TightC=F SS= 1.41D+00 RLast= 4.95D-01 DXNew= 8.4853D-01 1.4847D+00 Trust test= 8.58D-01 RLast= 4.95D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.06686 0.08882 0.09467 0.10349 Eigenvalues --- 0.10732 0.10965 0.12679 0.13381 0.13381 Eigenvalues --- 0.13402 0.13402 0.16466 0.17001 0.17690 Eigenvalues --- 0.24878 0.25768 0.25979 RFO step: Lambda=-1.82038379D-04 EMin= 2.29996586D-03 Quartic linear search produced a step of -0.00043. Iteration 1 RMS(Cart)= 0.01131981 RMS(Int)= 0.00006218 Iteration 2 RMS(Cart)= 0.00008408 RMS(Int)= 0.00000636 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000636 ClnCor: largest displacement from symmetrization is 5.11D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94713 0.00151 0.00000 0.00540 0.00540 3.95253 R2 4.35501 -0.00061 0.00010 -0.01005 -0.00994 4.34507 R3 4.28217 0.00224 0.00004 0.01676 0.01680 4.29897 R4 4.35501 -0.00061 0.00010 -0.01005 -0.00994 4.34507 R5 3.94713 0.00151 0.00000 0.00540 0.00540 3.95253 R6 4.35501 -0.00061 0.00010 -0.01005 -0.00994 4.34507 R7 4.28217 0.00224 0.00004 0.01676 0.01680 4.29897 R8 4.35501 -0.00061 0.00010 -0.01005 -0.00994 4.34507 A1 1.91501 0.00001 0.00000 0.00037 0.00037 1.91537 A2 2.14426 -0.00129 0.00000 -0.00788 -0.00789 2.13638 A3 1.91501 0.00001 0.00000 0.00037 0.00037 1.91537 A4 1.91869 0.00053 0.00000 0.00331 0.00330 1.92199 A5 1.56481 0.00089 0.00001 0.00429 0.00429 1.56910 A6 1.91869 0.00053 0.00000 0.00331 0.00330 1.92199 A7 1.91501 0.00001 0.00000 0.00037 0.00037 1.91537 A8 2.14426 -0.00129 0.00000 -0.00788 -0.00789 2.13638 A9 1.91501 0.00001 0.00000 0.00037 0.00037 1.91537 A10 1.91869 0.00053 0.00000 0.00331 0.00330 1.92199 A11 1.56481 0.00089 0.00001 0.00429 0.00429 1.56910 A12 1.91869 0.00053 0.00000 0.00331 0.00330 1.92199 A13 1.57678 -0.00089 -0.00001 -0.00429 -0.00431 1.57247 A14 1.57678 -0.00089 -0.00001 -0.00429 -0.00431 1.57247 D1 1.93519 0.00054 0.00000 -0.00441 -0.00440 1.93079 D2 -1.93953 -0.00079 0.00000 -0.01213 -0.01214 -1.95167 D3 0.00004 0.00019 0.00000 -0.00648 -0.00648 -0.00643 D4 -1.93519 -0.00054 0.00000 0.00441 0.00440 -1.93079 D5 -0.00004 -0.00019 0.00000 0.00648 0.00648 0.00643 D6 1.93953 0.00079 0.00000 0.01213 0.01214 1.95167 D7 -1.93519 -0.00054 0.00000 0.00441 0.00440 -1.93079 D8 1.93953 0.00079 0.00000 0.01213 0.01214 1.95167 D9 -0.00004 -0.00019 0.00000 0.00648 0.00648 0.00643 D10 1.93519 0.00054 0.00000 -0.00441 -0.00440 1.93079 D11 0.00004 0.00019 0.00000 -0.00648 -0.00648 -0.00643 D12 -1.93953 -0.00079 0.00000 -0.01213 -0.01214 -1.95167 Item Value Threshold Converged? Maximum Force 0.002238 0.000450 NO RMS Force 0.000898 0.000300 NO Maximum Displacement 0.034831 0.001800 NO RMS Displacement 0.011375 0.001200 NO Predicted change in Energy=-9.121791D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 -1.627221 0.027664 2 13 0 0.000000 1.627221 0.027664 3 17 0 0.000000 -2.617202 -1.814800 4 17 0 0.000000 2.617202 -1.814800 5 17 0 1.624476 0.000000 0.035062 6 35 0 0.000000 -2.742078 2.010677 7 35 0 0.000000 2.742078 2.010677 8 17 0 -1.624476 0.000000 0.035062 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.254443 0.000000 3 Cl 2.091587 4.627073 0.000000 4 Cl 4.627073 2.091587 5.234404 0.000000 5 Cl 2.299310 2.299310 3.593140 3.593140 0.000000 6 Br 2.274917 4.798241 3.827515 6.584540 3.749797 7 Br 4.798241 2.274917 6.584540 3.827515 3.749797 8 Cl 2.299310 2.299310 3.593140 3.593140 3.248952 6 7 8 6 Br 0.000000 7 Br 5.484156 0.000000 8 Cl 3.749797 3.749797 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] 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 1.627221 0.465968 2 13 0 0.000000 -1.627221 0.465968 3 17 0 0.000000 2.617202 2.308432 4 17 0 0.000000 -2.617202 2.308432 5 17 0 1.624476 0.000000 0.458570 6 35 0 0.000000 2.742078 -1.517046 7 35 0 0.000000 -2.742078 -1.517046 8 17 0 -1.624476 0.000000 0.458570 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5344004 0.2535421 0.1966572 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 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 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 25 symmetry adapted basis functions of B1 symmetry. There are 37 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 826.1844511924 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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= 702 LenP2D= 4228. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.54D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 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 (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B2) (B1) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (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) (B1) (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=37734152. 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) = -2352.41623793 A.U. after 9 cycles NFock= 9 Conv=0.51D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4228. 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 0.000000000 0.001409376 0.000826417 2 13 0.000000000 -0.001409376 0.000826417 3 17 0.000000000 -0.000669261 -0.000348631 4 17 0.000000000 0.000669261 -0.000348631 5 17 0.000452829 0.000000000 -0.000160113 6 35 0.000000000 -0.000407573 -0.000317673 7 35 0.000000000 0.000407573 -0.000317673 8 17 -0.000452829 0.000000000 -0.000160113 ------------------------------------------------------------------- Cartesian Forces: Max 0.001409376 RMS 0.000558009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000925863 RMS 0.000414895 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -1.14D-04 DEPred=-9.12D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 4.58D-02 DXNew= 1.4270D+00 1.3733D-01 Trust test= 1.25D+00 RLast= 4.58D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.06621 0.08882 0.09467 0.10170 Eigenvalues --- 0.10261 0.10746 0.10959 0.13444 0.13444 Eigenvalues --- 0.13482 0.13482 0.16078 0.17076 0.17651 Eigenvalues --- 0.24652 0.25266 0.25768 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.77174231D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.33786 -0.33786 Iteration 1 RMS(Cart)= 0.00713773 RMS(Int)= 0.00003670 Iteration 2 RMS(Cart)= 0.00003169 RMS(Int)= 0.00000964 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000964 ClnCor: largest displacement from symmetrization is 8.91D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95253 0.00062 0.00182 0.00252 0.00434 3.95687 R2 4.34507 0.00004 -0.00336 0.00150 -0.00185 4.34321 R3 4.29897 -0.00008 0.00568 -0.00381 0.00186 4.30083 R4 4.34507 0.00004 -0.00336 0.00150 -0.00185 4.34321 R5 3.95253 0.00062 0.00182 0.00252 0.00434 3.95687 R6 4.34507 0.00004 -0.00336 0.00150 -0.00185 4.34321 R7 4.29897 -0.00008 0.00568 -0.00381 0.00186 4.30083 R8 4.34507 0.00004 -0.00336 0.00150 -0.00185 4.34321 A1 1.91537 0.00008 0.00012 0.00079 0.00091 1.91629 A2 2.13638 -0.00093 -0.00266 -0.00675 -0.00941 2.12697 A3 1.91537 0.00008 0.00012 0.00079 0.00091 1.91629 A4 1.92199 0.00034 0.00111 0.00246 0.00355 1.92554 A5 1.56910 0.00053 0.00145 0.00331 0.00474 1.57384 A6 1.92199 0.00034 0.00111 0.00246 0.00355 1.92554 A7 1.91537 0.00008 0.00012 0.00079 0.00091 1.91629 A8 2.13638 -0.00093 -0.00266 -0.00675 -0.00941 2.12697 A9 1.91537 0.00008 0.00012 0.00079 0.00091 1.91629 A10 1.92199 0.00034 0.00111 0.00246 0.00355 1.92554 A11 1.56910 0.00053 0.00145 0.00331 0.00474 1.57384 A12 1.92199 0.00034 0.00111 0.00246 0.00355 1.92554 A13 1.57247 -0.00052 -0.00145 -0.00331 -0.00476 1.56772 A14 1.57247 -0.00052 -0.00145 -0.00331 -0.00476 1.56772 D1 1.93079 0.00040 -0.00149 0.00238 0.00090 1.93169 D2 -1.95167 -0.00052 -0.00410 -0.00414 -0.00825 -1.95993 D3 -0.00643 0.00010 -0.00219 0.00015 -0.00203 -0.00846 D4 -1.93079 -0.00040 0.00149 -0.00238 -0.00090 -1.93169 D5 0.00643 -0.00010 0.00219 -0.00015 0.00203 0.00846 D6 1.95167 0.00052 0.00410 0.00414 0.00825 1.95993 D7 -1.93079 -0.00040 0.00149 -0.00238 -0.00090 -1.93169 D8 1.95167 0.00052 0.00410 0.00414 0.00825 1.95993 D9 0.00643 -0.00010 0.00219 -0.00015 0.00203 0.00846 D10 1.93079 0.00040 -0.00149 0.00238 0.00090 1.93169 D11 -0.00643 0.00010 -0.00219 0.00015 -0.00203 -0.00846 D12 -1.95167 -0.00052 -0.00410 -0.00414 -0.00825 -1.95993 Item Value Threshold Converged? Maximum Force 0.000926 0.000450 NO RMS Force 0.000415 0.000300 NO Maximum Displacement 0.022905 0.001800 NO RMS Displacement 0.007146 0.001200 NO Predicted change in Energy=-2.752155D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 -1.622660 0.029367 2 13 0 0.000000 1.622660 0.029367 3 17 0 0.000000 -2.615987 -1.813904 4 17 0 0.000000 2.615987 -1.813904 5 17 0 1.627634 0.000000 0.039094 6 35 0 0.000000 -2.754199 2.004046 7 35 0 0.000000 2.754199 2.004046 8 17 0 -1.627634 0.000000 0.039094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245320 0.000000 3 Cl 2.093883 4.622096 0.000000 4 Cl 4.622096 2.093883 5.231973 0.000000 5 Cl 2.298328 2.298328 3.595300 3.595300 0.000000 6 Br 2.275904 4.801693 3.820451 6.589054 3.754443 7 Br 4.801693 2.275904 6.589054 3.820451 3.754443 8 Cl 2.298328 2.298328 3.595300 3.595300 3.255269 6 7 8 6 Br 0.000000 7 Br 5.508398 0.000000 8 Cl 3.754443 3.754443 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] 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 1.622660 0.462726 2 13 0 0.000000 -1.622660 0.462726 3 17 0 0.000000 2.615987 2.305997 4 17 0 0.000000 -2.615987 2.305997 5 17 0 1.627634 0.000000 0.452999 6 35 0 0.000000 2.754199 -1.511953 7 35 0 0.000000 -2.754199 -1.511953 8 17 0 -1.627634 0.000000 0.452999 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5361077 0.2522779 0.1962341 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 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 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 25 symmetry adapted basis functions of B1 symmetry. There are 37 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 826.0113988762 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.48D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 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 (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B2) (B1) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (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) (B1) (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=37734152. 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) = -2352.41627219 A.U. after 8 cycles NFock= 8 Conv=0.97D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. 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 0.000000000 0.000084001 0.000328770 2 13 0.000000000 -0.000084001 0.000328770 3 17 0.000000000 -0.000129840 0.000130885 4 17 0.000000000 0.000129840 0.000130885 5 17 0.000046281 0.000000000 -0.000078462 6 35 0.000000000 -0.000025902 -0.000381193 7 35 0.000000000 0.000025902 -0.000381193 8 17 -0.000046281 0.000000000 -0.000078462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000381193 RMS 0.000159011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000388005 RMS 0.000160880 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -3.43D-05 DEPred=-2.75D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.59D-02 DXNew= 1.4270D+00 7.7744D-02 Trust test= 1.25D+00 RLast= 2.59D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00231 0.05900 0.08428 0.08882 0.09467 Eigenvalues --- 0.10162 0.10756 0.10947 0.13516 0.13516 Eigenvalues --- 0.13571 0.13571 0.16336 0.17126 0.17606 Eigenvalues --- 0.25108 0.25768 0.26976 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.61674019D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.48161 -0.61840 0.13679 Iteration 1 RMS(Cart)= 0.00294055 RMS(Int)= 0.00000483 Iteration 2 RMS(Cart)= 0.00000469 RMS(Int)= 0.00000247 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000247 ClnCor: largest displacement from symmetrization is 9.46D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95687 -0.00005 0.00135 -0.00075 0.00060 3.95747 R2 4.34321 0.00004 0.00047 -0.00102 -0.00055 4.34266 R3 4.30083 -0.00032 -0.00140 -0.00049 -0.00189 4.29894 R4 4.34321 0.00004 0.00047 -0.00102 -0.00055 4.34266 R5 3.95687 -0.00005 0.00135 -0.00075 0.00060 3.95747 R6 4.34321 0.00004 0.00047 -0.00102 -0.00055 4.34266 R7 4.30083 -0.00032 -0.00140 -0.00049 -0.00189 4.29894 R8 4.34321 0.00004 0.00047 -0.00102 -0.00055 4.34266 A1 1.91629 0.00007 0.00039 0.00022 0.00061 1.91690 A2 2.12697 -0.00039 -0.00345 -0.00126 -0.00471 2.12226 A3 1.91629 0.00007 0.00039 0.00022 0.00061 1.91690 A4 1.92554 0.00019 0.00126 0.00086 0.00211 1.92765 A5 1.57384 -0.00002 0.00170 -0.00070 0.00100 1.57484 A6 1.92554 0.00019 0.00126 0.00086 0.00211 1.92765 A7 1.91629 0.00007 0.00039 0.00022 0.00061 1.91690 A8 2.12697 -0.00039 -0.00345 -0.00126 -0.00471 2.12226 A9 1.91629 0.00007 0.00039 0.00022 0.00061 1.91690 A10 1.92554 0.00019 0.00126 0.00086 0.00211 1.92765 A11 1.57384 -0.00002 0.00170 -0.00070 0.00100 1.57484 A12 1.92554 0.00019 0.00126 0.00086 0.00211 1.92765 A13 1.56772 0.00002 -0.00170 0.00071 -0.00098 1.56673 A14 1.56772 0.00002 -0.00170 0.00071 -0.00098 1.56673 D1 1.93169 0.00013 0.00104 0.00181 0.00285 1.93454 D2 -1.95993 -0.00017 -0.00231 0.00104 -0.00128 -1.96121 D3 -0.00846 0.00005 -0.00009 0.00181 0.00172 -0.00674 D4 -1.93169 -0.00013 -0.00104 -0.00181 -0.00285 -1.93454 D5 0.00846 -0.00005 0.00009 -0.00181 -0.00172 0.00674 D6 1.95993 0.00017 0.00231 -0.00104 0.00128 1.96121 D7 -1.93169 -0.00013 -0.00104 -0.00181 -0.00285 -1.93454 D8 1.95993 0.00017 0.00231 -0.00104 0.00128 1.96121 D9 0.00846 -0.00005 0.00009 -0.00181 -0.00172 0.00674 D10 1.93169 0.00013 0.00104 0.00181 0.00285 1.93454 D11 -0.00846 0.00005 -0.00009 0.00181 0.00172 -0.00674 D12 -1.95993 -0.00017 -0.00231 0.00104 -0.00128 -1.96121 Item Value Threshold Converged? Maximum Force 0.000388 0.000450 YES RMS Force 0.000161 0.000300 YES Maximum Displacement 0.006801 0.001800 NO RMS Displacement 0.002941 0.001200 NO Predicted change in Energy=-4.133161D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 -1.621652 0.030196 2 13 0 0.000000 1.621652 0.030196 3 17 0 0.000000 -2.619586 -1.810947 4 17 0 0.000000 2.619586 -1.810947 5 17 0 1.628236 0.000000 0.037946 6 35 0 0.000000 -2.757218 2.001407 7 35 0 0.000000 2.757218 2.001407 8 17 0 -1.628236 0.000000 0.037946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.243305 0.000000 3 Cl 2.094201 4.623625 0.000000 4 Cl 4.623625 2.094201 5.239171 0.000000 5 Cl 2.298036 2.298036 3.596079 3.596079 0.000000 6 Br 2.274902 4.802102 3.814837 6.591211 3.756140 7 Br 4.802102 2.274902 6.591211 3.814837 3.756140 8 Cl 2.298036 2.298036 3.596079 3.596079 3.256472 6 7 8 6 Br 0.000000 7 Br 5.514437 0.000000 8 Cl 3.756140 3.756140 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] 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 1.621652 0.461277 2 13 0 0.000000 -1.621652 0.461277 3 17 0 0.000000 2.619586 2.302420 4 17 0 0.000000 -2.619586 2.302420 5 17 0 1.628236 0.000000 0.453527 6 35 0 0.000000 2.757218 -1.509934 7 35 0 0.000000 -2.757218 -1.509934 8 17 0 -1.628236 0.000000 0.453527 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5372559 0.2517871 0.1961110 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 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 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 25 symmetry adapted basis functions of B1 symmetry. There are 37 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 825.9500691607 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.47D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 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 (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (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) (B1) (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=37734152. 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) = -2352.41627754 A.U. after 7 cycles NFock= 7 Conv=0.72D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. 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 0.000000000 -0.000146817 -0.000024317 2 13 0.000000000 0.000146817 -0.000024317 3 17 0.000000000 0.000009959 0.000118748 4 17 0.000000000 -0.000009959 0.000118748 5 17 -0.000043611 0.000000000 -0.000021614 6 35 0.000000000 -0.000025856 -0.000072817 7 35 0.000000000 0.000025856 -0.000072817 8 17 0.000043611 0.000000000 -0.000021614 ------------------------------------------------------------------- Cartesian Forces: Max 0.000146817 RMS 0.000061024 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000142368 RMS 0.000072219 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -5.35D-06 DEPred=-4.13D-06 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 1.13D-02 DXNew= 1.4270D+00 3.3901D-02 Trust test= 1.29D+00 RLast= 1.13D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00231 0.05827 0.07447 0.08882 0.09467 Eigenvalues --- 0.10128 0.10756 0.10945 0.13534 0.13534 Eigenvalues --- 0.13598 0.13598 0.14743 0.16918 0.17590 Eigenvalues --- 0.25230 0.25768 0.26701 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-4.08792495D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48461 -0.64221 0.17775 -0.02016 Iteration 1 RMS(Cart)= 0.00141167 RMS(Int)= 0.00000131 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000126 ClnCor: largest displacement from symmetrization is 4.76D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95747 -0.00011 -0.00028 -0.00016 -0.00044 3.95703 R2 4.34266 0.00004 -0.00018 0.00073 0.00055 4.34321 R3 4.29894 -0.00005 -0.00087 0.00043 -0.00044 4.29850 R4 4.34266 0.00004 -0.00018 0.00073 0.00055 4.34321 R5 3.95747 -0.00011 -0.00028 -0.00016 -0.00044 3.95703 R6 4.34266 0.00004 -0.00018 0.00073 0.00055 4.34321 R7 4.29894 -0.00005 -0.00087 0.00043 -0.00044 4.29850 R8 4.34266 0.00004 -0.00018 0.00073 0.00055 4.34321 A1 1.91690 0.00005 0.00016 0.00015 0.00031 1.91721 A2 2.12226 -0.00011 -0.00096 -0.00040 -0.00136 2.12089 A3 1.91690 0.00005 0.00016 0.00015 0.00031 1.91721 A4 1.92765 0.00008 0.00053 0.00026 0.00080 1.92845 A5 1.57484 -0.00014 -0.00018 -0.00041 -0.00058 1.57425 A6 1.92765 0.00008 0.00053 0.00026 0.00080 1.92845 A7 1.91690 0.00005 0.00016 0.00015 0.00031 1.91721 A8 2.12226 -0.00011 -0.00096 -0.00040 -0.00136 2.12089 A9 1.91690 0.00005 0.00016 0.00015 0.00031 1.91721 A10 1.92765 0.00008 0.00053 0.00026 0.00080 1.92845 A11 1.57484 -0.00014 -0.00018 -0.00041 -0.00058 1.57425 A12 1.92765 0.00008 0.00053 0.00026 0.00080 1.92845 A13 1.56673 0.00014 0.00019 0.00040 0.00059 1.56732 A14 1.56673 0.00014 0.00019 0.00040 0.00059 1.56732 D1 1.93454 0.00001 0.00115 -0.00057 0.00058 1.93513 D2 -1.96121 -0.00003 0.00043 -0.00076 -0.00032 -1.96153 D3 -0.00674 0.00001 0.00102 -0.00059 0.00043 -0.00632 D4 -1.93454 -0.00001 -0.00115 0.00057 -0.00058 -1.93513 D5 0.00674 -0.00001 -0.00102 0.00059 -0.00043 0.00632 D6 1.96121 0.00003 -0.00043 0.00076 0.00032 1.96153 D7 -1.93454 -0.00001 -0.00115 0.00057 -0.00058 -1.93513 D8 1.96121 0.00003 -0.00043 0.00076 0.00032 1.96153 D9 0.00674 -0.00001 -0.00102 0.00059 -0.00043 0.00632 D10 1.93454 0.00001 0.00115 -0.00057 0.00058 1.93513 D11 -0.00674 0.00001 0.00102 -0.00059 0.00043 -0.00632 D12 -1.96121 -0.00003 0.00043 -0.00076 -0.00032 -1.96153 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000072 0.000300 YES Maximum Displacement 0.003846 0.001800 NO RMS Displacement 0.001411 0.001200 NO Predicted change in Energy=-4.933175D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 -1.622335 0.030375 2 13 0 0.000000 1.622335 0.030375 3 17 0 0.000000 -2.621294 -1.809946 4 17 0 0.000000 2.621294 -1.809946 5 17 0 1.627969 0.000000 0.037635 6 35 0 0.000000 -2.759254 2.000538 7 35 0 0.000000 2.759254 2.000538 8 17 0 -1.627969 0.000000 0.037635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.244670 0.000000 3 Cl 2.093968 4.625492 0.000000 4 Cl 4.625492 2.093968 5.242588 0.000000 5 Cl 2.298327 2.298327 3.596529 3.596529 0.000000 6 Br 2.274671 4.804151 3.812981 6.593185 3.757227 7 Br 4.804151 2.274671 6.593185 3.812981 3.757227 8 Cl 2.298327 2.298327 3.596529 3.596529 3.255939 6 7 8 6 Br 0.000000 7 Br 5.518508 0.000000 8 Cl 3.757227 3.757227 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] 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 1.622335 0.460898 2 13 0 0.000000 -1.622335 0.460898 3 17 0 0.000000 2.621294 2.301219 4 17 0 0.000000 -2.621294 2.301219 5 17 0 1.627969 0.000000 0.453639 6 35 0 0.000000 2.759254 -1.509265 7 35 0 0.000000 -2.759254 -1.509265 8 17 0 -1.627969 0.000000 0.453639 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5376999 0.2514792 0.1959740 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 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 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 25 symmetry adapted basis functions of B1 symmetry. There are 37 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 825.8553230490 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.48D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 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 (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (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) (B1) (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=37734152. 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) = -2352.41627833 A.U. after 6 cycles NFock= 6 Conv=0.95D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. 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 0.000000000 -0.000040540 -0.000029033 2 13 0.000000000 0.000040540 -0.000029033 3 17 0.000000000 0.000004305 0.000029107 4 17 0.000000000 -0.000004305 0.000029107 5 17 -0.000068079 0.000000000 -0.000000243 6 35 0.000000000 -0.000011059 0.000000169 7 35 0.000000000 0.000011059 0.000000169 8 17 0.000068079 0.000000000 -0.000000243 ------------------------------------------------------------------- Cartesian Forces: Max 0.000068079 RMS 0.000025996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000078925 RMS 0.000030409 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -7.88D-07 DEPred=-4.93D-07 R= 1.60D+00 Trust test= 1.60D+00 RLast= 3.53D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.05491 0.07745 0.08882 0.09467 Eigenvalues --- 0.10128 0.10754 0.10946 0.12983 0.13527 Eigenvalues --- 0.13527 0.13594 0.13594 0.16948 0.17589 Eigenvalues --- 0.19141 0.25695 0.25768 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-8.10925960D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.40246 -0.30132 -0.21008 0.14595 -0.03701 Iteration 1 RMS(Cart)= 0.00059170 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000066 ClnCor: largest displacement from symmetrization is 3.12D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95703 -0.00003 -0.00039 0.00015 -0.00024 3.95679 R2 4.34321 -0.00001 0.00000 -0.00004 -0.00004 4.34317 R3 4.29850 0.00001 0.00005 -0.00005 0.00000 4.29850 R4 4.34321 -0.00001 0.00000 -0.00004 -0.00004 4.34317 R5 3.95703 -0.00003 -0.00039 0.00015 -0.00024 3.95679 R6 4.34321 -0.00001 0.00000 -0.00004 -0.00004 4.34317 R7 4.29850 0.00001 0.00005 -0.00005 0.00000 4.29850 R8 4.34321 -0.00001 0.00000 -0.00004 -0.00004 4.34317 A1 1.91721 0.00002 0.00010 0.00006 0.00017 1.91738 A2 2.12089 -0.00002 -0.00029 -0.00003 -0.00032 2.12057 A3 1.91721 0.00002 0.00010 0.00006 0.00017 1.91738 A4 1.92845 0.00002 0.00027 -0.00001 0.00026 1.92870 A5 1.57425 -0.00008 -0.00049 -0.00009 -0.00058 1.57367 A6 1.92845 0.00002 0.00027 -0.00001 0.00026 1.92870 A7 1.91721 0.00002 0.00010 0.00006 0.00017 1.91738 A8 2.12089 -0.00002 -0.00029 -0.00003 -0.00032 2.12057 A9 1.91721 0.00002 0.00010 0.00006 0.00017 1.91738 A10 1.92845 0.00002 0.00027 -0.00001 0.00026 1.92870 A11 1.57425 -0.00008 -0.00049 -0.00009 -0.00058 1.57367 A12 1.92845 0.00002 0.00027 -0.00001 0.00026 1.92870 A13 1.56732 0.00008 0.00050 0.00009 0.00058 1.56790 A14 1.56732 0.00008 0.00050 0.00009 0.00058 1.56790 D1 1.93513 -0.00001 0.00026 -0.00024 0.00002 1.93514 D2 -1.96153 0.00001 0.00019 -0.00023 -0.00004 -1.96157 D3 -0.00632 0.00000 0.00033 -0.00028 0.00004 -0.00627 D4 -1.93513 0.00001 -0.00026 0.00024 -0.00002 -1.93514 D5 0.00632 0.00000 -0.00033 0.00028 -0.00004 0.00627 D6 1.96153 -0.00001 -0.00019 0.00023 0.00004 1.96157 D7 -1.93513 0.00001 -0.00026 0.00024 -0.00002 -1.93514 D8 1.96153 -0.00001 -0.00019 0.00023 0.00004 1.96157 D9 0.00632 0.00000 -0.00033 0.00028 -0.00004 0.00627 D10 1.93513 -0.00001 0.00026 -0.00024 0.00002 1.93514 D11 -0.00632 0.00000 0.00033 -0.00028 0.00004 -0.00627 D12 -1.96153 0.00001 0.00019 -0.00023 -0.00004 -1.96157 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.001593 0.001800 YES RMS Displacement 0.000592 0.001200 YES Predicted change in Energy=-1.040430D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.094 -DE/DX = 0.0 ! ! R2 R(1,5) 2.2983 -DE/DX = 0.0 ! ! R3 R(1,6) 2.2747 -DE/DX = 0.0 ! ! R4 R(1,8) 2.2983 -DE/DX = 0.0 ! ! R5 R(2,4) 2.094 -DE/DX = 0.0 ! ! R6 R(2,5) 2.2983 -DE/DX = 0.0 ! ! R7 R(2,7) 2.2747 -DE/DX = 0.0 ! ! R8 R(2,8) 2.2983 -DE/DX = 0.0 ! ! A1 A(3,1,5) 109.8479 -DE/DX = 0.0 ! ! A2 A(3,1,6) 121.5182 -DE/DX = 0.0 ! ! A3 A(3,1,8) 109.8479 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.4918 -DE/DX = 0.0 ! ! A5 A(5,1,8) 90.1981 -DE/DX = -0.0001 ! ! A6 A(6,1,8) 110.4918 -DE/DX = 0.0 ! ! A7 A(4,2,5) 109.8479 -DE/DX = 0.0 ! ! A8 A(4,2,7) 121.5182 -DE/DX = 0.0 ! ! A9 A(4,2,8) 109.8479 -DE/DX = 0.0 ! ! A10 A(5,2,7) 110.4918 -DE/DX = 0.0 ! ! A11 A(5,2,8) 90.1981 -DE/DX = -0.0001 ! ! A12 A(7,2,8) 110.4918 -DE/DX = 0.0 ! ! A13 A(1,5,2) 89.8008 -DE/DX = 0.0001 ! ! A14 A(1,8,2) 89.8008 -DE/DX = 0.0001 ! ! D1 D(3,1,5,2) 110.8745 -DE/DX = 0.0 ! ! D2 D(6,1,5,2) -112.3872 -DE/DX = 0.0 ! ! D3 D(8,1,5,2) -0.3619 -DE/DX = 0.0 ! ! D4 D(3,1,8,2) -110.8745 -DE/DX = 0.0 ! ! D5 D(5,1,8,2) 0.3619 -DE/DX = 0.0 ! ! D6 D(6,1,8,2) 112.3872 -DE/DX = 0.0 ! ! D7 D(4,2,5,1) -110.8745 -DE/DX = 0.0 ! ! D8 D(7,2,5,1) 112.3872 -DE/DX = 0.0 ! ! D9 D(8,2,5,1) 0.3619 -DE/DX = 0.0 ! ! D10 D(4,2,8,1) 110.8745 -DE/DX = 0.0 ! ! D11 D(5,2,8,1) -0.3619 -DE/DX = 0.0 ! ! D12 D(7,2,8,1) -112.3872 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 -1.622335 0.030375 2 13 0 0.000000 1.622335 0.030375 3 17 0 0.000000 -2.621294 -1.809946 4 17 0 0.000000 2.621294 -1.809946 5 17 0 1.627969 0.000000 0.037635 6 35 0 0.000000 -2.759254 2.000538 7 35 0 0.000000 2.759254 2.000538 8 17 0 -1.627969 0.000000 0.037635 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.244670 0.000000 3 Cl 2.093968 4.625492 0.000000 4 Cl 4.625492 2.093968 5.242588 0.000000 5 Cl 2.298327 2.298327 3.596529 3.596529 0.000000 6 Br 2.274671 4.804151 3.812981 6.593185 3.757227 7 Br 4.804151 2.274671 6.593185 3.812981 3.757227 8 Cl 2.298327 2.298327 3.596529 3.596529 3.255939 6 7 8 6 Br 0.000000 7 Br 5.518508 0.000000 8 Cl 3.757227 3.757227 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] 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 1.622335 0.460898 2 13 0 0.000000 -1.622335 0.460898 3 17 0 0.000000 2.621294 2.301219 4 17 0 0.000000 -2.621294 2.301219 5 17 0 1.627969 0.000000 0.453639 6 35 0 0.000000 2.759254 -1.509265 7 35 0 0.000000 -2.759254 -1.509265 8 17 0 -1.627969 0.000000 0.453639 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5376999 0.2514792 0.1959740 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (B1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.59185-101.59183-101.53727-101.53726 -56.16351 Alpha occ. eigenvalues -- -56.16350 -9.52757 -9.52751 -9.47102 -9.47100 Alpha occ. eigenvalues -- -7.28554 -7.28552 -7.28467 -7.28466 -7.28123 Alpha occ. eigenvalues -- -7.28120 -7.23064 -7.23064 -7.22598 -7.22597 Alpha occ. eigenvalues -- -7.22576 -7.22576 -4.25134 -4.25133 -2.80533 Alpha occ. eigenvalues -- -2.80533 -2.80455 -2.80451 -2.80283 -2.80282 Alpha occ. eigenvalues -- -0.91062 -0.88777 -0.83720 -0.83564 -0.78015 Alpha occ. eigenvalues -- -0.77941 -0.51116 -0.50848 -0.46389 -0.43575 Alpha occ. eigenvalues -- -0.42582 -0.41246 -0.41197 -0.40143 -0.38669 Alpha occ. eigenvalues -- -0.37256 -0.35485 -0.35257 -0.35064 -0.34941 Alpha occ. eigenvalues -- -0.32292 -0.32276 -0.31972 -0.31905 Alpha virt. eigenvalues -- -0.06383 -0.04776 -0.03203 0.01410 0.01929 Alpha virt. eigenvalues -- 0.02805 0.03024 0.05142 0.08360 0.11542 Alpha virt. eigenvalues -- 0.13389 0.14622 0.14929 0.17118 0.18201 Alpha virt. eigenvalues -- 0.19691 0.27895 0.32837 0.32998 0.33493 Alpha virt. eigenvalues -- 0.33674 0.34864 0.37528 0.37707 0.37830 Alpha virt. eigenvalues -- 0.40928 0.43221 0.43770 0.47854 0.47934 Alpha virt. eigenvalues -- 0.50573 0.51291 0.52098 0.53695 0.54144 Alpha virt. eigenvalues -- 0.54397 0.55277 0.55291 0.58693 0.61774 Alpha virt. eigenvalues -- 0.61988 0.63122 0.64134 0.65056 0.65093 Alpha virt. eigenvalues -- 0.66696 0.69197 0.74007 0.79884 0.80707 Alpha virt. eigenvalues -- 0.81562 0.84437 0.84527 0.85542 0.85675 Alpha virt. eigenvalues -- 0.85764 0.86035 0.89697 0.95224 0.95317 Alpha virt. eigenvalues -- 0.97356 0.97526 1.05746 1.06511 1.09191 Alpha virt. eigenvalues -- 1.14449 1.25494 1.25837 19.16013 19.51603 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.290081 -0.043758 0.420010 -0.004522 0.199008 0.449318 2 Al -0.043758 11.290081 -0.004522 0.420010 0.199008 -0.002300 3 Cl 0.420010 -0.004522 16.823665 0.000022 -0.018412 -0.017265 4 Cl -0.004522 0.420010 0.000022 16.823665 -0.018412 -0.000003 5 Cl 0.199008 0.199008 -0.018412 -0.018412 16.884094 -0.018092 6 Br 0.449318 -0.002300 -0.017265 -0.000003 -0.018092 6.755317 7 Br -0.002300 0.449318 -0.000003 -0.017265 -0.018092 0.000004 8 Cl 0.199008 0.199008 -0.018412 -0.018412 -0.049916 -0.018092 7 8 1 Al -0.002300 0.199008 2 Al 0.449318 0.199008 3 Cl -0.000003 -0.018412 4 Cl -0.017265 -0.018412 5 Cl -0.018092 -0.049916 6 Br 0.000004 -0.018092 7 Br 6.755317 -0.018092 8 Cl -0.018092 16.884094 Mulliken charges: 1 1 Al 0.493155 2 Al 0.493155 3 Cl -0.185083 4 Cl -0.185083 5 Cl -0.159185 6 Br -0.148888 7 Br -0.148888 8 Cl -0.159185 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.493155 2 Al 0.493155 3 Cl -0.185083 4 Cl -0.185083 5 Cl -0.159185 6 Br -0.148888 7 Br -0.148888 8 Cl -0.159185 Electronic spatial extent (au): = 2831.1619 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1721 Tot= 0.1721 Quadrupole moment (field-independent basis, Debye-Ang): XX= -102.9064 YY= -116.8625 ZZ= -114.5111 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5203 YY= -5.4358 ZZ= -3.0845 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -115.1478 XYY= 0.0000 XXY= 0.0000 XXZ= -32.7376 XZZ= 0.0000 YZZ= 0.0000 YYZ= -37.8687 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -521.6676 YYYY= -3096.0800 ZZZZ= -1428.1598 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -572.6037 XXZZ= -330.5793 YYZZ= -767.5733 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.258553230490D+02 E-N=-7.235135128566D+03 KE= 2.329921974793D+03 Symmetry A1 KE= 1.052370741340D+03 Symmetry A2 KE= 1.119186558151D+02 Symmetry B1 KE= 4.820977167218D+02 Symmetry B2 KE= 6.835348609162D+02 1\1\GINC-CX1-29-15-2\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\17-Nov-2014 \0\\# opt b3lyp/gen geom=connectivity gfinput integral=grid=ultrafine pseudo=cards\\Al2Cl4Br2 Isomer 3 Optimisation\\0,1\Al,0.,-1.6223352441 ,0.030375316\Al,0.,1.6223352441,0.030375316\Cl,0.,-2.6212940656,-1.809 9458244\Cl,0.,2.6212940656,-1.8099458244\Cl,1.6279692514,0.,0.03763454 42\Br,0.,-2.7592538315,2.0005383842\Br,0.,2.7592538315,2.0005383842\Cl ,-1.6279692514,0.,0.0376345442\\Version=ES64L-G09RevD.01\State=1-A1\HF =-2352.4162783\RMSD=9.520e-09\RMSF=2.600e-05\Dipole=0.,0.,-0.0677282\Q uadrupole=6.3346476,-4.0414194,-2.2932283,0.,0.,0.\PG=C02V [SGV(Al2Br2 Cl2),SGV'(Cl2)]\\@ IT MATTERS NOT HOW DEEP YOU PLOW, BUT HOW LONG YOU STAY IN THE FURROW. Job cpu time: 0 days 0 hours 2 minutes 40.9 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 17 18:16:53 2014.