Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/10047367/Gau-1321.inp" -scrdir="/home/scan-user-1/run/10047367/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 1322. 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 15-May-2018 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/var/tmp/pbs.1686342.cx1/rwf ----------------------------------------------------- # opt b3lyp/gen geom=connectivity gfinput pseudo=read ----------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------ Al2Cl4Br2 (Trans Terminal Brs) ------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.73369 0. 0. Cl -2.75261 1.82876 0. Cl 2.75261 -1.82876 0. Al -1.73369 0. 0. Cl 0. 0. -1.78634 Cl 0. 0. 1.78634 Br -2.89694 -2.08781 0. Br 2.89694 2.08781 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.0935 estimate D2E/DX2 ! ! R2 R(1,5) 2.4893 estimate D2E/DX2 ! ! R3 R(1,6) 2.4893 estimate D2E/DX2 ! ! R4 R(1,8) 2.39 estimate D2E/DX2 ! ! R5 R(2,4) 2.0935 estimate D2E/DX2 ! ! R6 R(4,5) 2.4893 estimate D2E/DX2 ! ! R7 R(4,6) 2.4893 estimate D2E/DX2 ! ! R8 R(4,7) 2.39 estimate D2E/DX2 ! ! A1 A(3,1,5) 109.8144 estimate D2E/DX2 ! ! A2 A(3,1,6) 109.8144 estimate D2E/DX2 ! ! A3 A(3,1,8) 121.75 estimate D2E/DX2 ! ! A4 A(5,1,6) 91.7138 estimate D2E/DX2 ! ! A5 A(5,1,8) 109.8144 estimate D2E/DX2 ! ! A6 A(6,1,8) 109.8144 estimate D2E/DX2 ! ! A7 A(2,4,5) 109.8144 estimate D2E/DX2 ! ! A8 A(2,4,6) 109.8144 estimate D2E/DX2 ! ! A9 A(2,4,7) 121.75 estimate D2E/DX2 ! ! A10 A(5,4,6) 91.7138 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.8144 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.8144 estimate D2E/DX2 ! ! A13 A(1,5,4) 88.2862 estimate D2E/DX2 ! ! A14 A(1,6,4) 88.2862 estimate D2E/DX2 ! ! D1 D(3,1,5,4) 111.7926 estimate D2E/DX2 ! ! D2 D(6,1,5,4) 0.0 estimate D2E/DX2 ! ! D3 D(8,1,5,4) -111.7926 estimate D2E/DX2 ! ! D4 D(3,1,6,4) -111.7926 estimate D2E/DX2 ! ! D5 D(5,1,6,4) 0.0 estimate D2E/DX2 ! ! D6 D(8,1,6,4) 111.7926 estimate D2E/DX2 ! ! D7 D(2,4,5,1) 111.7926 estimate D2E/DX2 ! ! D8 D(6,4,5,1) 0.0 estimate D2E/DX2 ! ! D9 D(7,4,5,1) -111.7926 estimate D2E/DX2 ! ! D10 D(2,4,6,1) -111.7926 estimate D2E/DX2 ! ! D11 D(5,4,6,1) 0.0 estimate D2E/DX2 ! ! D12 D(7,4,6,1) 111.7926 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.733689 0.000000 0.000000 2 17 0 -2.752609 1.828761 0.000000 3 17 0 2.752609 -1.828761 0.000000 4 13 0 -1.733689 0.000000 0.000000 5 17 0 0.000000 0.000000 -1.786336 6 17 0 0.000000 0.000000 1.786336 7 35 0 -2.896941 -2.087809 0.000000 8 35 0 2.896941 2.087809 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.844712 0.000000 3 Cl 2.093458 6.609455 0.000000 4 Al 3.467378 2.093458 4.844712 0.000000 5 Cl 2.489312 3.756623 3.756623 2.489312 0.000000 6 Cl 2.489312 3.756623 3.756623 2.489312 3.572672 7 Br 5.079535 3.919228 5.655486 2.390000 3.992770 8 Br 2.390000 5.655486 3.919228 5.079535 3.992770 6 7 8 6 Cl 0.000000 7 Br 3.992770 0.000000 8 Br 3.992770 7.141768 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.733689 0.000000 2 17 0 1.828761 -2.752609 0.000000 3 17 0 -1.828761 2.752609 0.000000 4 13 0 0.000000 -1.733689 0.000000 5 17 0 0.000000 0.000000 1.786336 6 17 0 0.000000 0.000000 -1.786336 7 35 0 -2.087809 -2.896941 0.000000 8 35 0 2.087809 2.896941 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5753552 0.2016214 0.1719789 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 17 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 13 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 8 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 ====================================================================================================== 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 0.2518010000D+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 **** 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 0.1398310000D+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 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 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 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 **** There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 782.8819017161 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= 695 LenP2D= 4098. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.90D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 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. Initial guess orbital symmetries: Occupied (AG) (BU) (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BG) (AU) (BU) (AU) (BG) (AG) (BU) (BG) (AG) (BU) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (AG) (BG) (BU) (AU) (BG) (AG) (BU) (BU) (AU) (AU) (BG) (AG) (BU) (BG) Virtual (AG) (BU) (AU) (AG) (BU) (BG) (BU) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (BG) (AG) (AG) (BU) (AU) (AU) (BG) (AG) (BU) (AU) (BU) (BG) (AG) (AU) (AG) (BG) (BG) (BU) (BU) (AU) (BG) (AG) (BU) (BU) (AG) (BU) (AU) (AG) (BU) (AG) (AU) (AG) (BG) (BU) (AU) (BG) (AU) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=37730252. 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) = -2352.39194292 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0099 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (AG) (BU) (BU) (AU) (AG) (BG) (BU) (AU) (AG) (BG) (BU) (AU) (AG) (BG) (BU) Virtual (AG) (BU) (AU) (AG) (BG) (BU) (BU) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (AU) (AG) (BU) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (AU) (BG) (BU) (AG) (BG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (BU) (AU) (AG) (BG) (BU) (AG) (AU) (BG) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.58500-101.58499-101.54811-101.54811 -56.18409 Alpha occ. eigenvalues -- -56.18407 -9.51682 -9.51677 -9.48163 -9.48162 Alpha occ. eigenvalues -- -7.27494 -7.27493 -7.27465 -7.27463 -7.27060 Alpha occ. eigenvalues -- -7.27057 -7.24147 -7.24147 -7.23649 -7.23649 Alpha occ. eigenvalues -- -7.23630 -7.23628 -4.26729 -4.26727 -2.82147 Alpha occ. eigenvalues -- -2.82147 -2.82060 -2.82060 -2.81875 -2.81874 Alpha occ. eigenvalues -- -0.87809 -0.86520 -0.84610 -0.84441 -0.77261 Alpha occ. eigenvalues -- -0.77215 -0.48909 -0.48879 -0.43512 -0.42868 Alpha occ. eigenvalues -- -0.41757 -0.40226 -0.40013 -0.38679 -0.38404 Alpha occ. eigenvalues -- -0.36858 -0.36351 -0.35781 -0.35549 -0.35518 Alpha occ. eigenvalues -- -0.32115 -0.31773 -0.31756 -0.31657 Alpha virt. eigenvalues -- -0.10492 -0.09442 -0.04813 -0.00776 -0.00099 Alpha virt. eigenvalues -- 0.00321 0.01126 0.03785 0.08513 0.11922 Alpha virt. eigenvalues -- 0.12347 0.14572 0.15503 0.16432 0.18036 Alpha virt. eigenvalues -- 0.20714 0.29912 0.31694 0.32665 0.32870 Alpha virt. eigenvalues -- 0.34759 0.36775 0.36851 0.38367 0.38814 Alpha virt. eigenvalues -- 0.42827 0.43229 0.45929 0.46042 0.48116 Alpha virt. eigenvalues -- 0.48808 0.50510 0.51958 0.52490 0.52635 Alpha virt. eigenvalues -- 0.53303 0.54013 0.59099 0.59437 0.59536 Alpha virt. eigenvalues -- 0.59819 0.61437 0.62135 0.62947 0.63655 Alpha virt. eigenvalues -- 0.64266 0.67785 0.74608 0.80448 0.80989 Alpha virt. eigenvalues -- 0.81792 0.83449 0.83946 0.84384 0.84487 Alpha virt. eigenvalues -- 0.84503 0.85298 0.86455 0.93412 0.93587 Alpha virt. eigenvalues -- 0.94352 0.94892 1.00285 1.00331 1.01719 Alpha virt. eigenvalues -- 1.04501 1.23723 1.23955 19.07596 19.20848 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.260543 -0.002925 0.407204 -0.031980 0.163580 0.163580 2 Cl -0.002925 16.802033 0.000000 0.407204 -0.013622 -0.013622 3 Cl 0.407204 0.000000 16.802033 -0.002925 -0.013622 -0.013622 4 Al -0.031980 0.407204 -0.002925 11.260543 0.163580 0.163580 5 Cl 0.163580 -0.013622 -0.013622 0.163580 17.038894 -0.027526 6 Cl 0.163580 -0.013622 -0.013622 0.163580 -0.027526 17.038894 7 Br -0.001988 -0.014359 0.000007 0.401838 -0.012131 -0.012131 8 Br 0.401838 0.000007 -0.014359 -0.001988 -0.012131 -0.012131 7 8 1 Al -0.001988 0.401838 2 Cl -0.014359 0.000007 3 Cl 0.000007 -0.014359 4 Al 0.401838 -0.001988 5 Cl -0.012131 -0.012131 6 Cl -0.012131 -0.012131 7 Br 6.827173 -0.000001 8 Br -0.000001 6.827173 Mulliken charges: 1 1 Al 0.640147 2 Cl -0.164716 3 Cl -0.164716 4 Al 0.640147 5 Cl -0.287023 6 Cl -0.287023 7 Br -0.188408 8 Br -0.188408 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.640147 2 Cl -0.164716 3 Cl -0.164716 4 Al 0.640147 5 Cl -0.287023 6 Cl -0.287023 7 Br -0.188408 8 Br -0.188408 Electronic spatial extent (au): = 2880.6386 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.2869 YY= -115.7749 ZZ= -106.0315 XY= -2.8797 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9225 YY= -3.4105 ZZ= 6.3329 XY= -2.8797 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1441.8834 YYYY= -3408.2545 ZZZZ= -619.2824 XXXY= -185.4559 XXXZ= 0.0000 YYYX= -202.6832 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -821.6633 XXZZ= -352.7706 YYZZ= -638.2970 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -62.0891 N-N= 7.828819017161D+02 E-N=-7.148528092203D+03 KE= 2.329242136134D+03 Symmetry AG KE= 1.006737832662D+03 Symmetry BG KE= 1.575738276826D+02 Symmetry AU KE= 4.360696803160D+02 Symmetry BU KE= 7.288607954725D+02 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4098. 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 -0.011390765 0.018862243 0.000000000 2 17 0.002398430 -0.002514443 0.000000000 3 17 -0.002398430 0.002514443 0.000000000 4 13 0.011390765 -0.018862243 0.000000000 5 17 0.000000000 0.000000000 0.034580264 6 17 0.000000000 0.000000000 -0.034580264 7 35 0.013268213 0.021727115 0.000000000 8 35 -0.013268213 -0.021727115 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.034580264 RMS 0.013968763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025437552 RMS 0.009918819 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 0.09466 0.09466 Eigenvalues --- 0.09861 0.10642 0.10684 0.13899 0.13899 Eigenvalues --- 0.13899 0.13899 0.16011 0.16484 0.17421 Eigenvalues --- 0.25000 0.25763 0.25763 RFO step: Lambda=-2.73736358D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.631 Iteration 1 RMS(Cart)= 0.05477118 RMS(Int)= 0.00015629 Iteration 2 RMS(Cart)= 0.00021153 RMS(Int)= 0.00001324 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001324 ClnCor: largest displacement from symmetrization is 1.60D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95606 -0.00336 0.00000 -0.00745 -0.00745 3.94861 R2 4.70412 -0.02183 0.00000 -0.11288 -0.11288 4.59123 R3 4.70412 -0.02183 0.00000 -0.11288 -0.11288 4.59123 R4 4.51645 -0.02544 0.00000 -0.13815 -0.13815 4.37830 R5 3.95606 -0.00336 0.00000 -0.00745 -0.00745 3.94861 R6 4.70412 -0.02183 0.00000 -0.11288 -0.11288 4.59123 R7 4.70412 -0.02183 0.00000 -0.11288 -0.11288 4.59123 R8 4.51645 -0.02544 0.00000 -0.13815 -0.13815 4.37830 A1 1.91662 0.00047 0.00000 0.00061 0.00059 1.91722 A2 1.91662 0.00047 0.00000 0.00061 0.00059 1.91722 A3 2.12494 0.00186 0.00000 0.00790 0.00789 2.13283 A4 1.60071 -0.00485 0.00000 -0.01239 -0.01240 1.58830 A5 1.91662 0.00013 0.00000 -0.00111 -0.00114 1.91548 A6 1.91662 0.00013 0.00000 -0.00111 -0.00114 1.91548 A7 1.91662 0.00047 0.00000 0.00061 0.00059 1.91722 A8 1.91662 0.00047 0.00000 0.00061 0.00059 1.91722 A9 2.12494 0.00186 0.00000 0.00790 0.00789 2.13283 A10 1.60071 -0.00485 0.00000 -0.01239 -0.01240 1.58830 A11 1.91662 0.00013 0.00000 -0.00111 -0.00114 1.91548 A12 1.91662 0.00013 0.00000 -0.00111 -0.00114 1.91548 A13 1.54089 0.00485 0.00000 0.01239 0.01240 1.55329 A14 1.54089 0.00485 0.00000 0.01239 0.01240 1.55329 D1 1.95115 -0.00135 0.00000 -0.00419 -0.00419 1.94696 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.95115 0.00178 0.00000 0.00635 0.00634 -1.94481 D4 -1.95115 0.00135 0.00000 0.00419 0.00419 -1.94696 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 1.95115 -0.00178 0.00000 -0.00635 -0.00634 1.94481 D7 1.95115 -0.00135 0.00000 -0.00419 -0.00419 1.94696 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -1.95115 0.00178 0.00000 0.00635 0.00634 -1.94481 D10 -1.95115 0.00135 0.00000 0.00419 0.00419 -1.94696 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 1.95115 -0.00178 0.00000 -0.00635 -0.00634 1.94481 Item Value Threshold Converged? Maximum Force 0.025438 0.000450 NO RMS Force 0.009919 0.000300 NO Maximum Displacement 0.156458 0.001800 NO RMS Displacement 0.054817 0.001200 NO Predicted change in Energy=-1.305843D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.702859 0.004768 0.000000 2 17 0 -2.720205 1.820358 0.000000 3 17 0 2.720205 -1.820358 0.000000 4 13 0 -1.702859 -0.004768 0.000000 5 17 0 0.000000 0.000000 -1.732942 6 17 0 0.000000 0.000000 1.732942 7 35 0 -2.814147 -2.037755 0.000000 8 35 0 2.814147 2.037755 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.781199 0.000000 3 Cl 2.089516 6.546211 0.000000 4 Al 3.405732 2.089516 4.781199 0.000000 5 Cl 2.429576 3.703554 3.703554 2.429576 0.000000 6 Cl 2.429576 3.703554 3.703554 2.429576 3.465885 7 Br 4.957343 3.859257 5.538621 2.316895 3.882649 8 Br 2.316895 5.538621 3.859257 4.957343 3.882649 6 7 8 6 Cl 0.000000 7 Br 3.882649 0.000000 8 Br 3.882649 6.948920 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.702866 0.000000 2 17 0 1.827967 -2.715098 0.000000 3 17 0 -1.827967 2.715098 0.000000 4 13 0 0.000000 -1.702866 0.000000 5 17 0 0.000000 0.000000 1.732942 6 17 0 0.000000 0.000000 -1.732942 7 35 0 -2.029869 -2.819841 0.000000 8 35 0 2.029869 2.819841 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5924491 0.2125096 0.1797784 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 797.2951701013 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= 695 LenP2D= 4144. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.08D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001043 Ang= -0.12 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (AG) (BU) (BU) (AU) (AG) (BG) (BU) (AU) (AG) (BG) (BU) (AU) (AG) (BG) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) 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=37730252. 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) = -2352.40618751 A.U. after 11 cycles NFock= 11 Conv=0.70D-08 -V/T= 2.0098 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4144. 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 -0.014102402 0.009338193 0.000000000 2 17 0.000963300 -0.000470450 0.000000000 3 17 -0.000963300 0.000470450 0.000000000 4 13 0.014102402 -0.009338193 0.000000000 5 17 0.000000000 0.000000000 0.026081007 6 17 0.000000000 0.000000000 -0.026081007 7 35 0.005861100 0.009754423 0.000000000 8 35 -0.005861100 -0.009754423 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.026081007 RMS 0.009560984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016635036 RMS 0.006472001 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= -1.42D-02 DEPred=-1.31D-02 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0115D-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 0.05445 0.08882 0.09466 0.10023 Eigenvalues --- 0.10668 0.10769 0.11739 0.13716 0.13716 Eigenvalues --- 0.13727 0.13727 0.16059 0.16647 0.17515 Eigenvalues --- 0.24859 0.25763 0.25892 RFO step: Lambda=-4.20846315D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of 1.24340. Iteration 1 RMS(Cart)= 0.07295086 RMS(Int)= 0.01281301 Iteration 2 RMS(Cart)= 0.01317487 RMS(Int)= 0.00005271 Iteration 3 RMS(Cart)= 0.00000679 RMS(Int)= 0.00005260 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005260 ClnCor: largest displacement from symmetrization is 4.10D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94861 -0.00088 -0.00926 0.00716 -0.00210 3.94651 R2 4.59123 -0.01664 -0.14036 -0.09662 -0.23698 4.35426 R3 4.59123 -0.01664 -0.14036 -0.09662 -0.23698 4.35426 R4 4.37830 -0.01137 -0.17177 0.07518 -0.09660 4.28170 R5 3.94861 -0.00088 -0.00926 0.00716 -0.00210 3.94651 R6 4.59123 -0.01664 -0.14036 -0.09662 -0.23698 4.35426 R7 4.59123 -0.01664 -0.14036 -0.09662 -0.23698 4.35426 R8 4.37830 -0.01137 -0.17177 0.07518 -0.09660 4.28170 A1 1.91722 0.00024 0.00074 -0.00225 -0.00162 1.91559 A2 1.91722 0.00024 0.00074 -0.00225 -0.00162 1.91559 A3 2.13283 0.00102 0.00981 0.00159 0.01135 2.14417 A4 1.58830 -0.00341 -0.01542 -0.00842 -0.02389 1.56442 A5 1.91548 0.00035 -0.00142 0.00430 0.00282 1.91830 A6 1.91548 0.00035 -0.00142 0.00430 0.00282 1.91830 A7 1.91722 0.00024 0.00074 -0.00225 -0.00162 1.91559 A8 1.91722 0.00024 0.00074 -0.00225 -0.00162 1.91559 A9 2.13283 0.00102 0.00981 0.00159 0.01135 2.14417 A10 1.58830 -0.00341 -0.01542 -0.00842 -0.02389 1.56442 A11 1.91548 0.00035 -0.00142 0.00430 0.00282 1.91830 A12 1.91548 0.00035 -0.00142 0.00430 0.00282 1.91830 A13 1.55329 0.00341 0.01542 0.00842 0.02389 1.57717 A14 1.55329 0.00341 0.01542 0.00842 0.02389 1.57717 D1 1.94696 -0.00105 -0.00521 -0.00611 -0.01126 1.93570 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.94481 0.00091 0.00788 -0.00201 0.00585 -1.93896 D4 -1.94696 0.00105 0.00521 0.00611 0.01126 -1.93570 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 1.94481 -0.00091 -0.00788 0.00201 -0.00585 1.93896 D7 1.94696 -0.00105 -0.00521 -0.00611 -0.01126 1.93570 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -1.94481 0.00091 0.00788 -0.00201 0.00585 -1.93896 D10 -1.94696 0.00105 0.00521 0.00611 0.01126 -1.93570 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 1.94481 -0.00091 -0.00788 0.00201 -0.00585 1.93896 Item Value Threshold Converged? Maximum Force 0.016635 0.000450 NO RMS Force 0.006472 0.000300 NO Maximum Displacement 0.205697 0.001800 NO RMS Displacement 0.085518 0.001200 NO Predicted change in Energy=-1.157596D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.634446 0.011096 0.000000 2 17 0 -2.642007 1.818183 0.000000 3 17 0 2.642007 -1.818183 0.000000 4 13 0 -1.634446 -0.011096 0.000000 5 17 0 0.000000 0.000000 -1.624093 6 17 0 0.000000 0.000000 1.624093 7 35 0 -2.708700 -2.006022 0.000000 8 35 0 2.708700 2.006022 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.642587 0.000000 3 Cl 2.088406 6.414355 0.000000 4 Al 3.268968 2.088406 4.642587 0.000000 5 Cl 2.304173 3.594950 3.594950 2.304173 0.000000 6 Cl 2.304173 3.594950 3.594950 2.304173 3.248185 7 Br 4.788703 3.824786 5.354002 2.265778 3.741504 8 Br 2.265778 5.354002 3.824786 4.788703 3.741504 6 7 8 6 Cl 0.000000 7 Br 3.741504 0.000000 8 Br 3.741504 6.741269 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.634484 0.000000 2 17 0 1.836077 -2.629603 0.000000 3 17 0 -1.836077 2.629603 0.000000 4 13 0 0.000000 -1.634484 0.000000 5 17 0 0.000000 0.000000 1.624093 6 17 0 0.000000 0.000000 -1.624093 7 35 0 -1.987587 -2.722255 0.000000 8 35 0 1.987587 2.722255 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6199006 0.2286327 0.1902243 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 824.0827929332 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 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= 4233. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.78D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000217 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (AG) (BU) (BU) (AU) (AG) (BG) (BU) (AU) (AG) (BU) (BG) (AU) (AG) (BG) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) 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=37730252. 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) = -2352.41612968 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0096 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4233. 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 -0.004489596 -0.000212181 0.000000000 2 17 -0.001214635 0.001109395 0.000000000 3 17 0.001214635 -0.001109395 0.000000000 4 13 0.004489596 0.000212181 0.000000000 5 17 0.000000000 0.000000000 0.000130537 6 17 0.000000000 0.000000000 -0.000130537 7 35 -0.001775622 -0.001682609 0.000000000 8 35 0.001775622 0.001682609 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004489596 RMS 0.001552112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002324735 RMS 0.000912735 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= -9.94D-03 DEPred=-1.16D-02 R= 8.59D-01 TightC=F SS= 1.41D+00 RLast= 4.97D-01 DXNew= 8.4853D-01 1.4896D+00 Trust test= 8.59D-01 RLast= 4.97D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.06664 0.08882 0.09466 0.10335 Eigenvalues --- 0.10730 0.10965 0.12719 0.13379 0.13379 Eigenvalues --- 0.13394 0.13394 0.16483 0.16941 0.17692 Eigenvalues --- 0.24885 0.25763 0.25991 RFO step: Lambda=-1.86895732D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.00265. Iteration 1 RMS(Cart)= 0.00534156 RMS(Int)= 0.00001921 Iteration 2 RMS(Cart)= 0.00002622 RMS(Int)= 0.00000716 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000716 ClnCor: largest displacement from symmetrization is 2.05D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94651 0.00156 0.00001 0.00551 0.00552 3.95203 R2 4.35426 -0.00058 0.00063 -0.01030 -0.00967 4.34459 R3 4.35426 -0.00058 0.00063 -0.01030 -0.00967 4.34459 R4 4.28170 0.00232 0.00026 0.01716 0.01741 4.29911 R5 3.94651 0.00156 0.00001 0.00551 0.00552 3.95203 R6 4.35426 -0.00058 0.00063 -0.01030 -0.00967 4.34459 R7 4.35426 -0.00058 0.00063 -0.01030 -0.00967 4.34459 R8 4.28170 0.00232 0.00026 0.01716 0.01741 4.29911 A1 1.91559 0.00008 0.00000 0.00018 0.00018 1.91578 A2 1.91559 0.00008 0.00000 0.00018 0.00018 1.91578 A3 2.14417 -0.00128 -0.00003 -0.00781 -0.00784 2.13633 A4 1.56442 0.00092 0.00006 0.00435 0.00441 1.56883 A5 1.91830 0.00044 -0.00001 0.00343 0.00341 1.92171 A6 1.91830 0.00044 -0.00001 0.00343 0.00341 1.92171 A7 1.91559 0.00008 0.00000 0.00018 0.00018 1.91578 A8 1.91559 0.00008 0.00000 0.00018 0.00018 1.91578 A9 2.14417 -0.00128 -0.00003 -0.00781 -0.00784 2.13633 A10 1.56442 0.00092 0.00006 0.00435 0.00441 1.56883 A11 1.91830 0.00044 -0.00001 0.00343 0.00341 1.92171 A12 1.91830 0.00044 -0.00001 0.00343 0.00341 1.92171 A13 1.57717 -0.00092 -0.00006 -0.00435 -0.00441 1.57276 A14 1.57717 -0.00092 -0.00006 -0.00435 -0.00441 1.57276 D1 1.93570 0.00045 0.00003 0.00188 0.00191 1.93761 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.93896 -0.00088 -0.00002 -0.00582 -0.00584 -1.94480 D4 -1.93570 -0.00045 -0.00003 -0.00188 -0.00191 -1.93761 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 1.93896 0.00088 0.00002 0.00582 0.00584 1.94480 D7 1.93570 0.00045 0.00003 0.00188 0.00191 1.93761 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -1.93896 -0.00088 -0.00002 -0.00582 -0.00584 -1.94480 D10 -1.93570 -0.00045 -0.00003 -0.00188 -0.00191 -1.93761 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 1.93896 0.00088 0.00002 0.00582 0.00584 1.94480 Item Value Threshold Converged? Maximum Force 0.002325 0.000450 NO RMS Force 0.000913 0.000300 NO Maximum Displacement 0.014770 0.001800 NO RMS Displacement 0.005344 0.001200 NO Predicted change in Energy=-9.346483D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.627227 0.012748 0.000000 2 17 0 -2.640793 1.816551 0.000000 3 17 0 2.640793 -1.816551 0.000000 4 13 0 -1.627227 -0.012748 0.000000 5 17 0 0.000000 0.000000 -1.624078 6 17 0 0.000000 0.000000 1.624078 7 35 0 -2.716515 -2.010007 0.000000 8 35 0 2.716515 2.010007 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.633541 0.000000 3 Cl 2.091326 6.410504 0.000000 4 Al 3.254555 2.091326 4.633541 0.000000 5 Cl 2.299057 3.593226 3.593226 2.299057 0.000000 6 Cl 2.299057 3.593226 3.593226 2.299057 3.248157 7 Br 4.791622 3.827307 5.360800 2.274993 3.749295 8 Br 2.274993 5.360800 3.827307 4.791622 3.749295 6 7 8 6 Cl 0.000000 7 Br 3.749295 0.000000 8 Br 3.749295 6.758575 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.627277 0.000000 2 17 0 1.837182 -2.626481 0.000000 3 17 0 -1.837182 2.626481 0.000000 4 13 0 0.000000 -1.627277 0.000000 5 17 0 0.000000 0.000000 1.624078 6 17 0 0.000000 0.000000 -1.624078 7 35 0 -1.988665 -2.732178 0.000000 8 35 0 1.988665 2.732178 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6206552 0.2278008 0.1897182 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 824.3083681921 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 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= 4229. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.69D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000604 Ang= -0.07 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (AG) (BG) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=37730252. 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) = -2352.41624612 A.U. after 8 cycles NFock= 8 Conv=0.45D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4229. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.001424201 0.000873046 0.000000000 2 17 -0.000675357 0.000368524 0.000000000 3 17 0.000675357 -0.000368524 0.000000000 4 13 0.001424201 -0.000873046 0.000000000 5 17 0.000000000 0.000000000 -0.000470542 6 17 0.000000000 0.000000000 0.000470542 7 35 -0.000415621 0.000325359 0.000000000 8 35 0.000415621 -0.000325359 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001424201 RMS 0.000568806 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000923355 RMS 0.000416982 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= -1.16D-04 DEPred=-9.35D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 3.79D-02 DXNew= 1.4270D+00 1.1385D-01 Trust test= 1.25D+00 RLast= 3.79D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.06521 0.08882 0.09437 0.09466 Eigenvalues --- 0.10741 0.10959 0.11098 0.13442 0.13442 Eigenvalues --- 0.13476 0.13476 0.16487 0.16861 0.17654 Eigenvalues --- 0.24614 0.25251 0.25763 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.79414706D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.33029 -0.33029 Iteration 1 RMS(Cart)= 0.00506337 RMS(Int)= 0.00002138 Iteration 2 RMS(Cart)= 0.00002047 RMS(Int)= 0.00001103 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001103 ClnCor: largest displacement from symmetrization is 6.57D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95203 0.00065 0.00182 0.00264 0.00447 3.95650 R2 4.34459 0.00005 -0.00319 0.00147 -0.00173 4.34286 R3 4.34459 0.00005 -0.00319 0.00147 -0.00173 4.34286 R4 4.29911 -0.00009 0.00575 -0.00390 0.00185 4.30097 R5 3.95203 0.00065 0.00182 0.00264 0.00447 3.95650 R6 4.34459 0.00005 -0.00319 0.00147 -0.00173 4.34286 R7 4.34459 0.00005 -0.00319 0.00147 -0.00173 4.34286 R8 4.29911 -0.00009 0.00575 -0.00390 0.00185 4.30097 A1 1.91578 0.00012 0.00006 0.00067 0.00073 1.91650 A2 1.91578 0.00012 0.00006 0.00067 0.00073 1.91650 A3 2.13633 -0.00092 -0.00259 -0.00675 -0.00934 2.12699 A4 1.56883 0.00054 0.00146 0.00336 0.00481 1.57364 A5 1.92171 0.00030 0.00113 0.00257 0.00367 1.92538 A6 1.92171 0.00030 0.00113 0.00257 0.00367 1.92538 A7 1.91578 0.00012 0.00006 0.00067 0.00073 1.91650 A8 1.91578 0.00012 0.00006 0.00067 0.00073 1.91650 A9 2.13633 -0.00092 -0.00259 -0.00675 -0.00934 2.12699 A10 1.56883 0.00054 0.00146 0.00336 0.00481 1.57364 A11 1.92171 0.00030 0.00113 0.00257 0.00367 1.92538 A12 1.92171 0.00030 0.00113 0.00257 0.00367 1.92538 A13 1.57276 -0.00054 -0.00146 -0.00336 -0.00481 1.56796 A14 1.57276 -0.00054 -0.00146 -0.00336 -0.00481 1.56796 D1 1.93761 0.00035 0.00063 0.00210 0.00273 1.94034 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.94480 -0.00057 -0.00193 -0.00444 -0.00639 -1.95119 D4 -1.93761 -0.00035 -0.00063 -0.00210 -0.00273 -1.94034 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 1.94480 0.00057 0.00193 0.00444 0.00639 1.95119 D7 1.93761 0.00035 0.00063 0.00210 0.00273 1.94034 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -1.94480 -0.00057 -0.00193 -0.00444 -0.00639 -1.95119 D10 -1.93761 -0.00035 -0.00063 -0.00210 -0.00273 -1.94034 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 1.94480 0.00057 0.00193 0.00444 0.00639 1.95119 Item Value Threshold Converged? Maximum Force 0.000923 0.000450 NO RMS Force 0.000417 0.000300 NO Maximum Displacement 0.012918 0.001800 NO RMS Displacement 0.005068 0.001200 NO Predicted change in Energy=-2.794479D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.622652 0.015059 0.000000 2 17 0 -2.644424 1.812377 0.000000 3 17 0 2.644424 -1.812377 0.000000 4 13 0 -1.622652 -0.015059 0.000000 5 17 0 0.000000 0.000000 -1.627339 6 17 0 0.000000 0.000000 1.627339 7 35 0 -2.723351 -2.007174 0.000000 8 35 0 2.723351 2.007174 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.630150 0.000000 3 Cl 2.093690 6.411766 0.000000 4 Al 3.245444 2.093690 4.630150 0.000000 5 Cl 2.298143 3.595264 3.595264 2.298143 0.000000 6 Cl 2.298143 3.595264 3.595264 2.298143 3.254679 7 Br 4.793451 3.820366 5.371309 2.275974 3.754147 8 Br 2.275974 5.371309 3.820366 4.793451 3.754147 6 7 8 6 Cl 0.000000 7 Br 3.754147 0.000000 8 Br 3.754147 6.766207 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622722 0.000000 2 17 0 1.836840 -2.627491 0.000000 3 17 0 -1.836840 2.627491 0.000000 4 13 0 0.000000 -1.622722 0.000000 5 17 0 0.000000 0.000000 1.627339 6 17 0 0.000000 0.000000 -1.627339 7 35 0 -1.981814 -2.741861 0.000000 8 35 0 1.981814 2.741861 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6219066 0.2271171 0.1894652 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 824.0783163379 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 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= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.62D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001053 Ang= -0.12 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (AG) (BG) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=37730252. 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) = -2352.41628127 A.U. after 8 cycles NFock= 8 Conv=0.18D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000095729 0.000381602 0.000000000 2 17 -0.000124488 -0.000112366 0.000000000 3 17 0.000124488 0.000112366 0.000000000 4 13 0.000095729 -0.000381602 0.000000000 5 17 0.000000000 0.000000000 -0.000040841 6 17 0.000000000 0.000000000 0.000040841 7 35 -0.000034079 0.000405641 0.000000000 8 35 0.000034079 -0.000405641 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000405641 RMS 0.000170851 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000389571 RMS 0.000163325 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= -3.51D-05 DEPred=-2.79D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 2.40D-02 DXNew= 1.4270D+00 7.1938D-02 Trust test= 1.26D+00 RLast= 2.40D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.05645 0.08072 0.08882 0.09466 Eigenvalues --- 0.10749 0.10947 0.10983 0.13514 0.13514 Eigenvalues --- 0.13567 0.13567 0.16770 0.16799 0.17609 Eigenvalues --- 0.25115 0.25763 0.26965 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.74555401D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.49588 -0.63230 0.13642 Iteration 1 RMS(Cart)= 0.00305347 RMS(Int)= 0.00000568 Iteration 2 RMS(Cart)= 0.00000540 RMS(Int)= 0.00000282 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000282 ClnCor: largest displacement from symmetrization is 1.32D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95650 -0.00004 0.00146 -0.00072 0.00075 3.95725 R2 4.34286 0.00004 0.00046 -0.00113 -0.00067 4.34219 R3 4.34286 0.00004 0.00046 -0.00113 -0.00067 4.34219 R4 4.30097 -0.00034 -0.00146 -0.00061 -0.00207 4.29890 R5 3.95650 -0.00004 0.00146 -0.00072 0.00075 3.95725 R6 4.34286 0.00004 0.00046 -0.00113 -0.00067 4.34219 R7 4.34286 0.00004 0.00046 -0.00113 -0.00067 4.34219 R8 4.30097 -0.00034 -0.00146 -0.00061 -0.00207 4.29890 A1 1.91650 0.00009 0.00034 0.00011 0.00044 1.91694 A2 1.91650 0.00009 0.00034 0.00011 0.00044 1.91694 A3 2.12699 -0.00039 -0.00356 -0.00125 -0.00481 2.12217 A4 1.57364 -0.00002 0.00178 -0.00073 0.00105 1.57469 A5 1.92538 0.00018 0.00135 0.00098 0.00233 1.92771 A6 1.92538 0.00018 0.00135 0.00098 0.00233 1.92771 A7 1.91650 0.00009 0.00034 0.00011 0.00044 1.91694 A8 1.91650 0.00009 0.00034 0.00011 0.00044 1.91694 A9 2.12699 -0.00039 -0.00356 -0.00125 -0.00481 2.12217 A10 1.57364 -0.00002 0.00178 -0.00073 0.00105 1.57469 A11 1.92538 0.00018 0.00135 0.00098 0.00233 1.92771 A12 1.92538 0.00018 0.00135 0.00098 0.00233 1.92771 A13 1.56796 0.00002 -0.00178 0.00073 -0.00105 1.56691 A14 1.56796 0.00002 -0.00178 0.00073 -0.00105 1.56691 D1 1.94034 0.00010 0.00110 -0.00016 0.00094 1.94129 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.95119 -0.00021 -0.00237 -0.00091 -0.00329 -1.95448 D4 -1.94034 -0.00010 -0.00110 0.00016 -0.00094 -1.94129 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 1.95119 0.00021 0.00237 0.00091 0.00329 1.95448 D7 1.94034 0.00010 0.00110 -0.00016 0.00094 1.94129 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -1.95119 -0.00021 -0.00237 -0.00091 -0.00329 -1.95448 D10 -1.94034 -0.00010 -0.00110 0.00016 -0.00094 -1.94129 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 1.95119 0.00021 0.00237 0.00091 0.00329 1.95448 Item Value Threshold Converged? Maximum Force 0.000390 0.000450 YES RMS Force 0.000163 0.000300 YES Maximum Displacement 0.007808 0.001800 NO RMS Displacement 0.003053 0.001200 NO Predicted change in Energy=-4.448999D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.621533 0.016592 0.000000 2 17 0 -2.646983 1.809235 0.000000 3 17 0 2.646983 -1.809235 0.000000 4 13 0 -1.621533 -0.016592 0.000000 5 17 0 0.000000 0.000000 -1.627940 6 17 0 0.000000 0.000000 1.627940 7 35 0 -2.727483 -2.004546 0.000000 8 35 0 2.727483 2.004546 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.629665 0.000000 3 Cl 2.094085 6.412441 0.000000 4 Al 3.243237 2.094085 4.629665 0.000000 5 Cl 2.297789 3.595836 3.595836 2.297789 0.000000 6 Cl 2.297789 3.595836 3.595836 2.297789 3.255879 7 Br 4.795722 3.814630 5.378014 2.274881 3.756003 8 Br 2.274881 5.378014 3.814630 4.795722 3.756003 6 7 8 6 Cl 0.000000 7 Br 3.756003 0.000000 8 Br 3.756003 6.769747 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.621618 0.000000 2 17 0 1.836224 -2.628332 0.000000 3 17 0 -1.836224 2.628332 0.000000 4 13 0 0.000000 -1.621618 0.000000 5 17 0 0.000000 0.000000 1.627940 6 17 0 0.000000 0.000000 -1.627940 7 35 0 -1.976534 -2.747851 0.000000 8 35 0 1.976534 2.747851 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6231402 0.2267369 0.1893340 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 824.0617650107 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 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= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.60D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000712 Ang= -0.08 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=37730252. 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) = -2352.41628711 A.U. after 7 cycles NFock= 7 Conv=0.90D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000159492 0.000006255 0.000000000 2 17 0.000020965 -0.000108299 0.000000000 3 17 -0.000020965 0.000108299 0.000000000 4 13 -0.000159492 -0.000006255 0.000000000 5 17 0.000000000 0.000000000 0.000040388 6 17 0.000000000 0.000000000 -0.000040388 7 35 -0.000032122 0.000081699 0.000000000 8 35 0.000032122 -0.000081699 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159492 RMS 0.000062572 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000145699 RMS 0.000073420 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= -5.85D-06 DEPred=-4.45D-06 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 1.15D-02 DXNew= 1.4270D+00 3.4400D-02 Trust test= 1.31D+00 RLast= 1.15D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.05343 0.07256 0.08882 0.09466 Eigenvalues --- 0.10750 0.10945 0.11230 0.13532 0.13532 Eigenvalues --- 0.13596 0.13596 0.14947 0.16736 0.17594 Eigenvalues --- 0.25208 0.25763 0.26782 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-4.27991123D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.45392 -0.59937 0.16072 -0.01527 Iteration 1 RMS(Cart)= 0.00146717 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000050 RMS(Int)= 0.00000119 ClnCor: largest displacement from symmetrization is 2.34D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95725 -0.00011 -0.00023 -0.00016 -0.00039 3.95686 R2 4.34219 0.00005 -0.00020 0.00080 0.00060 4.34280 R3 4.34219 0.00005 -0.00020 0.00080 0.00060 4.34280 R4 4.29890 -0.00005 -0.00094 0.00045 -0.00049 4.29841 R5 3.95725 -0.00011 -0.00023 -0.00016 -0.00039 3.95686 R6 4.34219 0.00005 -0.00020 0.00080 0.00060 4.34280 R7 4.34219 0.00005 -0.00020 0.00080 0.00060 4.34280 R8 4.29890 -0.00005 -0.00094 0.00045 -0.00049 4.29841 A1 1.91694 0.00004 0.00010 0.00006 0.00016 1.91710 A2 1.91694 0.00004 0.00010 0.00006 0.00016 1.91710 A3 2.12217 -0.00010 -0.00095 -0.00040 -0.00134 2.12083 A4 1.57469 -0.00015 -0.00016 -0.00042 -0.00057 1.57411 A5 1.92771 0.00008 0.00058 0.00035 0.00093 1.92865 A6 1.92771 0.00008 0.00058 0.00035 0.00093 1.92865 A7 1.91694 0.00004 0.00010 0.00006 0.00016 1.91710 A8 1.91694 0.00004 0.00010 0.00006 0.00016 1.91710 A9 2.12217 -0.00010 -0.00095 -0.00040 -0.00134 2.12083 A10 1.57469 -0.00015 -0.00016 -0.00042 -0.00057 1.57411 A11 1.92771 0.00008 0.00058 0.00035 0.00093 1.92865 A12 1.92771 0.00008 0.00058 0.00035 0.00093 1.92865 A13 1.56691 0.00015 0.00016 0.00042 0.00057 1.56748 A14 1.56691 0.00015 0.00016 0.00042 0.00057 1.56748 D1 1.94129 -0.00001 0.00006 -0.00009 -0.00003 1.94126 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.95448 -0.00004 -0.00065 -0.00027 -0.00092 -1.95540 D4 -1.94129 0.00001 -0.00006 0.00009 0.00003 -1.94126 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 1.95448 0.00004 0.00065 0.00027 0.00092 1.95540 D7 1.94129 -0.00001 0.00006 -0.00009 -0.00003 1.94126 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -1.95448 -0.00004 -0.00065 -0.00027 -0.00092 -1.95540 D10 -1.94129 0.00001 -0.00006 0.00009 0.00003 -1.94126 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 1.95448 0.00004 0.00065 0.00027 0.00092 1.95540 Item Value Threshold Converged? Maximum Force 0.000146 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.004484 0.001800 NO RMS Displacement 0.001467 0.001200 NO Predicted change in Energy=-5.365937D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.622221 0.017164 0.000000 2 17 0 -2.648357 1.808040 0.000000 3 17 0 2.648357 -1.808040 0.000000 4 13 0 -1.622221 -0.017164 0.000000 5 17 0 0.000000 0.000000 -1.627700 6 17 0 0.000000 0.000000 1.627700 7 35 0 -2.729856 -2.003883 0.000000 8 35 0 2.729856 2.003883 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.630883 0.000000 3 Cl 2.093878 6.413363 0.000000 4 Al 3.244624 2.093878 4.630883 0.000000 5 Cl 2.298109 3.596139 3.596139 2.298109 0.000000 6 Cl 2.298109 3.596139 3.596139 2.298109 3.255400 7 Br 4.798459 3.812794 5.381778 2.274622 3.757269 8 Br 2.274622 5.381778 3.812794 4.798459 3.757269 6 7 8 6 Cl 0.000000 7 Br 3.757269 0.000000 8 Br 3.757269 6.772787 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622312 0.000000 2 17 0 1.835958 -2.629080 0.000000 3 17 0 -1.835958 2.629080 0.000000 4 13 0 0.000000 -1.622312 0.000000 5 17 0 0.000000 0.000000 1.627700 6 17 0 0.000000 0.000000 -1.627700 7 35 0 -1.974889 -2.750904 0.000000 8 35 0 1.974889 2.750904 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6236231 0.2264858 0.1891956 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.9771433814 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 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= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.61D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000274 Ang= -0.03 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=37730252. 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) = -2352.41628799 A.U. after 7 cycles NFock= 7 Conv=0.35D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.000047580 -0.000016431 0.000000000 2 17 0.000012225 -0.000024052 0.000000000 3 17 -0.000012225 0.000024052 0.000000000 4 13 -0.000047580 0.000016431 0.000000000 5 17 0.000000000 0.000000000 0.000072510 6 17 0.000000000 0.000000000 -0.000072510 7 35 -0.000014590 0.000005916 0.000000000 8 35 0.000014590 -0.000005916 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072510 RMS 0.000027030 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000083603 RMS 0.000032098 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= -8.82D-07 DEPred=-5.37D-07 R= 1.64D+00 Trust test= 1.64D+00 RLast= 3.76D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.04939 0.07407 0.08882 0.09466 Eigenvalues --- 0.10748 0.10946 0.11152 0.13524 0.13524 Eigenvalues --- 0.13594 0.13594 0.13721 0.16736 0.17594 Eigenvalues --- 0.19432 0.25639 0.25763 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-9.03656644D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.39346 -0.26243 -0.25992 0.16955 -0.04066 Iteration 1 RMS(Cart)= 0.00062189 RMS(Int)= 0.00000078 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000078 ClnCor: largest displacement from symmetrization is 5.66D-09 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95686 -0.00003 -0.00041 0.00017 -0.00024 3.95662 R2 4.34280 -0.00001 -0.00002 -0.00001 -0.00004 4.34276 R3 4.34280 -0.00001 -0.00002 -0.00001 -0.00004 4.34276 R4 4.29841 0.00000 0.00001 -0.00004 -0.00003 4.29838 R5 3.95686 -0.00003 -0.00041 0.00017 -0.00024 3.95662 R6 4.34280 -0.00001 -0.00002 -0.00001 -0.00004 4.34276 R7 4.34280 -0.00001 -0.00002 -0.00001 -0.00004 4.34276 R8 4.29841 0.00000 0.00001 -0.00004 -0.00003 4.29838 A1 1.91710 0.00002 0.00003 0.00004 0.00007 1.91717 A2 1.91710 0.00002 0.00003 0.00004 0.00007 1.91717 A3 2.12083 -0.00002 -0.00027 -0.00001 -0.00029 2.12054 A4 1.57411 -0.00008 -0.00053 -0.00009 -0.00062 1.57349 A5 1.92865 0.00003 0.00034 0.00001 0.00035 1.92899 A6 1.92865 0.00003 0.00034 0.00001 0.00035 1.92899 A7 1.91710 0.00002 0.00003 0.00004 0.00007 1.91717 A8 1.91710 0.00002 0.00003 0.00004 0.00007 1.91717 A9 2.12083 -0.00002 -0.00027 -0.00001 -0.00029 2.12054 A10 1.57411 -0.00008 -0.00053 -0.00009 -0.00062 1.57349 A11 1.92865 0.00003 0.00034 0.00001 0.00035 1.92899 A12 1.92865 0.00003 0.00034 0.00001 0.00035 1.92899 A13 1.56748 0.00008 0.00053 0.00009 0.00062 1.56810 A14 1.56748 0.00008 0.00053 0.00009 0.00062 1.56810 D1 1.94126 -0.00001 -0.00016 0.00001 -0.00016 1.94110 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.95540 0.00000 -0.00021 0.00003 -0.00018 -1.95558 D4 -1.94126 0.00001 0.00016 -0.00001 0.00016 -1.94110 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 1.95540 0.00000 0.00021 -0.00003 0.00018 1.95558 D7 1.94126 -0.00001 -0.00016 0.00001 -0.00016 1.94110 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -1.95540 0.00000 -0.00021 0.00003 -0.00018 -1.95558 D10 -1.94126 0.00001 0.00016 -0.00001 0.00016 -1.94110 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 1.95540 0.00000 0.00021 -0.00003 0.00018 1.95558 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.001800 0.001800 YES RMS Displacement 0.000622 0.001200 YES Predicted change in Energy=-1.168706D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.0939 -DE/DX = 0.0 ! ! R2 R(1,5) 2.2981 -DE/DX = 0.0 ! ! R3 R(1,6) 2.2981 -DE/DX = 0.0 ! ! R4 R(1,8) 2.2746 -DE/DX = 0.0 ! ! R5 R(2,4) 2.0939 -DE/DX = 0.0 ! ! R6 R(4,5) 2.2981 -DE/DX = 0.0 ! ! R7 R(4,6) 2.2981 -DE/DX = 0.0 ! ! R8 R(4,7) 2.2746 -DE/DX = 0.0 ! ! A1 A(3,1,5) 109.8418 -DE/DX = 0.0 ! ! A2 A(3,1,6) 109.8418 -DE/DX = 0.0 ! ! A3 A(3,1,8) 121.5146 -DE/DX = 0.0 ! ! A4 A(5,1,6) 90.19 -DE/DX = -0.0001 ! ! A5 A(5,1,8) 110.5033 -DE/DX = 0.0 ! ! A6 A(6,1,8) 110.5033 -DE/DX = 0.0 ! ! A7 A(2,4,5) 109.8418 -DE/DX = 0.0 ! ! A8 A(2,4,6) 109.8418 -DE/DX = 0.0 ! ! A9 A(2,4,7) 121.5146 -DE/DX = 0.0 ! ! A10 A(5,4,6) 90.19 -DE/DX = -0.0001 ! ! A11 A(5,4,7) 110.5033 -DE/DX = 0.0 ! ! A12 A(6,4,7) 110.5033 -DE/DX = 0.0 ! ! A13 A(1,5,4) 89.81 -DE/DX = 0.0001 ! ! A14 A(1,6,4) 89.81 -DE/DX = 0.0001 ! ! D1 D(3,1,5,4) 111.2258 -DE/DX = 0.0 ! ! D2 D(6,1,5,4) 0.0 -DE/DX = 0.0 ! ! D3 D(8,1,5,4) -112.0362 -DE/DX = 0.0 ! ! D4 D(3,1,6,4) -111.2258 -DE/DX = 0.0 ! ! D5 D(5,1,6,4) 0.0 -DE/DX = 0.0 ! ! D6 D(8,1,6,4) 112.0362 -DE/DX = 0.0 ! ! D7 D(2,4,5,1) 111.2258 -DE/DX = 0.0 ! ! D8 D(6,4,5,1) 0.0 -DE/DX = 0.0 ! ! D9 D(7,4,5,1) -112.0362 -DE/DX = 0.0 ! ! D10 D(2,4,6,1) -111.2258 -DE/DX = 0.0 ! ! D11 D(5,4,6,1) 0.0 -DE/DX = 0.0 ! ! D12 D(7,4,6,1) 112.0362 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.622221 0.017164 0.000000 2 17 0 -2.648357 1.808040 0.000000 3 17 0 2.648357 -1.808040 0.000000 4 13 0 -1.622221 -0.017164 0.000000 5 17 0 0.000000 0.000000 -1.627700 6 17 0 0.000000 0.000000 1.627700 7 35 0 -2.729856 -2.003883 0.000000 8 35 0 2.729856 2.003883 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.630883 0.000000 3 Cl 2.093878 6.413363 0.000000 4 Al 3.244624 2.093878 4.630883 0.000000 5 Cl 2.298109 3.596139 3.596139 2.298109 0.000000 6 Cl 2.298109 3.596139 3.596139 2.298109 3.255400 7 Br 4.798459 3.812794 5.381778 2.274622 3.757269 8 Br 2.274622 5.381778 3.812794 4.798459 3.757269 6 7 8 6 Cl 0.000000 7 Br 3.757269 0.000000 8 Br 3.757269 6.772787 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622312 0.000000 2 17 0 1.835958 -2.629080 0.000000 3 17 0 -1.835958 2.629080 0.000000 4 13 0 0.000000 -1.622312 0.000000 5 17 0 0.000000 0.000000 1.627700 6 17 0 0.000000 0.000000 -1.627700 7 35 0 -1.974889 -2.750904 0.000000 8 35 0 1.974889 2.750904 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6236231 0.2264858 0.1891956 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (BG) (AG) (AU) (AG) (BU) (BG) (AU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (AU) (BG) (BU) (BU) (AU) (BG) (BG) (AG) (AU) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.59184-101.59182-101.53723-101.53722 -56.16348 Alpha occ. eigenvalues -- -56.16346 -9.52757 -9.52751 -9.47099 -9.47097 Alpha occ. eigenvalues -- -7.28554 -7.28553 -7.28467 -7.28466 -7.28123 Alpha occ. eigenvalues -- -7.28120 -7.23061 -7.23061 -7.22594 -7.22594 Alpha occ. eigenvalues -- -7.22573 -7.22572 -4.25132 -4.25130 -2.80530 Alpha occ. eigenvalues -- -2.80530 -2.80452 -2.80448 -2.80280 -2.80279 Alpha occ. eigenvalues -- -0.91067 -0.88779 -0.83727 -0.83553 -0.78032 Alpha occ. eigenvalues -- -0.77930 -0.51121 -0.50850 -0.46393 -0.43351 Alpha occ. eigenvalues -- -0.42996 -0.41243 -0.40891 -0.40143 -0.38860 Alpha occ. eigenvalues -- -0.37179 -0.35663 -0.35272 -0.34932 -0.34823 Alpha occ. eigenvalues -- -0.32584 -0.32052 -0.32037 -0.31846 Alpha virt. eigenvalues -- -0.06383 -0.04769 -0.03204 0.01407 0.01966 Alpha virt. eigenvalues -- 0.02806 0.03038 0.05059 0.08434 0.11541 Alpha virt. eigenvalues -- 0.13246 0.14621 0.15183 0.16957 0.18324 Alpha virt. eigenvalues -- 0.19618 0.27897 0.32943 0.33016 0.33246 Alpha virt. eigenvalues -- 0.33675 0.35193 0.37258 0.37423 0.37830 Alpha virt. eigenvalues -- 0.41230 0.43386 0.44134 0.47424 0.47869 Alpha virt. eigenvalues -- 0.49370 0.52522 0.53270 0.53315 0.53578 Alpha virt. eigenvalues -- 0.54340 0.55205 0.55382 0.58847 0.61786 Alpha virt. eigenvalues -- 0.61945 0.63476 0.63957 0.64570 0.64673 Alpha virt. eigenvalues -- 0.67046 0.68879 0.74325 0.79829 0.80542 Alpha virt. eigenvalues -- 0.81847 0.84457 0.84683 0.84805 0.85498 Alpha virt. eigenvalues -- 0.85653 0.86736 0.89812 0.95094 0.95465 Alpha virt. eigenvalues -- 0.96893 0.97988 1.05152 1.06573 1.09201 Alpha virt. eigenvalues -- 1.14463 1.25520 1.25842 19.29834 19.41035 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.291243 -0.004647 0.419872 -0.044179 0.199171 0.199171 2 Cl -0.004647 16.823105 -0.000003 0.419872 -0.018517 -0.018517 3 Cl 0.419872 -0.000003 16.823105 -0.004647 -0.018517 -0.018517 4 Al -0.044179 0.419872 -0.004647 11.291243 0.199171 0.199171 5 Cl 0.199171 -0.018517 -0.018517 0.199171 16.883589 -0.049951 6 Cl 0.199171 -0.018517 -0.018517 0.199171 -0.049951 16.883589 7 Br -0.001681 -0.017306 0.000002 0.448346 -0.018018 -0.018018 8 Br 0.448346 0.000002 -0.017306 -0.001681 -0.018018 -0.018018 7 8 1 Al -0.001681 0.448346 2 Cl -0.017306 0.000002 3 Cl 0.000002 -0.017306 4 Al 0.448346 -0.001681 5 Cl -0.018018 -0.018018 6 Cl -0.018018 -0.018018 7 Br 6.756488 -0.000003 8 Br -0.000003 6.756488 Mulliken charges: 1 1 Al 0.492706 2 Cl -0.183989 3 Cl -0.183989 4 Al 0.492706 5 Cl -0.158908 6 Cl -0.158908 7 Br -0.149809 8 Br -0.149809 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492706 2 Cl -0.183989 3 Cl -0.183989 4 Al 0.492706 5 Cl -0.158908 6 Cl -0.158908 7 Br -0.149809 8 Br -0.149809 Electronic spatial extent (au): = 2636.5182 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -114.6750 YY= -116.8619 ZZ= -102.9031 XY= -0.5852 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1950 YY= -5.3819 ZZ= 8.5769 XY= -0.5852 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1362.8741 YYYY= -3093.7943 ZZZZ= -521.5369 XXXY= -130.6727 XXXZ= 0.0000 YYYX= -137.5535 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -757.3624 XXZZ= -322.4073 YYZZ= -572.1918 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -45.6886 N-N= 8.239771433814D+02 E-N=-7.231381696392D+03 KE= 2.329924324858D+03 Symmetry AG KE= 1.006872154169D+03 Symmetry BG KE= 1.577374053177D+02 Symmetry AU KE= 4.362799227542D+02 Symmetry BU KE= 7.290348426171D+02 1\1\GINC-CX1-132-1-1\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\15-May-2018 \0\\# opt b3lyp/gen geom=connectivity gfinput pseudo=read\\Al2Cl4Br2 ( Trans Terminal Brs)\\0,1\Al,1.6222211009,0.0171639354,0.\Cl,-2.6483573 132,1.808040217,0.\Cl,2.6483573132,-1.808040217,0.\Al,-1.6222211009,-0 .0171639354,0.\Cl,0.,0.,-1.6276999883\Cl,0.,0.,1.6276999883\Br,-2.7298 560352,-2.0038826006,0.\Br,2.7298560352,2.0038826006,0.\\Version=ES64L -G09RevD.01\State=1-AG\HF=-2352.416288\RMSD=3.502e-09\RMSF=2.703e-05\D ipole=0.,0.,0.\Quadrupole=-3.9919057,-2.3847897,6.3766954,-0.4521737,0 .,0.\PG=C02H [C2(Cl1.Cl1),SGH(Al2Br2Cl2)]\\@ ...THOSE SCIENCES ARE VAIN AND FULL OF ERRORS WHICH ARE NOT BORN FROM EXPERIMENT, THE MOTHER OF CERTAINTY... -- LEONARDO DA VINCI, 1452-1519 Job cpu time: 0 days 0 hours 2 minutes 27.6 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Tue May 15 14:27:08 2018.