Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/103791/Gau-29097.inp" -scrdir="/home/scan-user-1/run/103791/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 29102. 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-Dec-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8474362.cx1b/rwf ---------------------------------------------------------------------- # opt b3lyp/gen geom=connectivity integral=grid=ultrafine pseudo=read gfinput ---------------------------------------------------------------------- 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 optimisation5 ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -1.68207 0. 0. Al 1.68207 0. 0. Cl 2.6244 1.91304 0. Cl -2.6244 1.91304 0. Cl -2.6244 -1.91304 0. Br 0. 0. 1.80195 Br 0. 0. -1.80195 Cl 2.6244 -1.91304 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.1325 estimate D2E/DX2 ! ! R2 R(1,5) 2.1325 estimate D2E/DX2 ! ! R3 R(1,6) 2.465 estimate D2E/DX2 ! ! R4 R(1,7) 2.465 estimate D2E/DX2 ! ! R5 R(2,3) 2.1325 estimate D2E/DX2 ! ! R6 R(2,6) 2.465 estimate D2E/DX2 ! ! R7 R(2,7) 2.465 estimate D2E/DX2 ! ! R8 R(2,8) 2.1325 estimate D2E/DX2 ! ! A1 A(4,1,5) 127.5521 estimate D2E/DX2 ! ! A2 A(4,1,6) 107.5493 estimate D2E/DX2 ! ! A3 A(4,1,7) 107.5493 estimate D2E/DX2 ! ! A4 A(5,1,6) 107.5493 estimate D2E/DX2 ! ! A5 A(5,1,7) 107.5493 estimate D2E/DX2 ! ! A6 A(6,1,7) 93.9414 estimate D2E/DX2 ! ! A7 A(3,2,6) 107.5493 estimate D2E/DX2 ! ! A8 A(3,2,7) 107.5493 estimate D2E/DX2 ! ! A9 A(3,2,8) 127.5521 estimate D2E/DX2 ! ! A10 A(6,2,7) 93.9414 estimate D2E/DX2 ! ! A11 A(6,2,8) 107.5493 estimate D2E/DX2 ! ! A12 A(7,2,8) 107.5493 estimate D2E/DX2 ! ! A13 A(1,6,2) 86.0586 estimate D2E/DX2 ! ! A14 A(1,7,2) 86.0586 estimate D2E/DX2 ! ! D1 D(4,1,6,2) -109.8029 estimate D2E/DX2 ! ! D2 D(5,1,6,2) 109.8029 estimate D2E/DX2 ! ! D3 D(7,1,6,2) 0.0 estimate D2E/DX2 ! ! D4 D(4,1,7,2) 109.8029 estimate D2E/DX2 ! ! D5 D(5,1,7,2) -109.8029 estimate D2E/DX2 ! ! D6 D(6,1,7,2) 0.0 estimate D2E/DX2 ! ! D7 D(3,2,6,1) 109.8029 estimate D2E/DX2 ! ! D8 D(7,2,6,1) 0.0 estimate D2E/DX2 ! ! D9 D(8,2,6,1) -109.8029 estimate D2E/DX2 ! ! D10 D(3,2,7,1) -109.8029 estimate D2E/DX2 ! ! D11 D(6,2,7,1) 0.0 estimate D2E/DX2 ! ! D12 D(8,2,7,1) 109.8029 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 -1.682073 0.000000 0.000000 2 13 0 1.682073 0.000000 0.000000 3 17 0 2.624399 1.913041 0.000000 4 17 0 -2.624399 1.913041 0.000000 5 17 0 -2.624399 -1.913041 0.000000 6 35 0 0.000000 0.000000 1.801954 7 35 0 0.000000 0.000000 -1.801954 8 17 0 2.624399 -1.913041 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.364146 0.000000 3 Cl 4.712263 2.132534 0.000000 4 Cl 2.132534 4.712263 5.248797 0.000000 5 Cl 2.132534 4.712263 6.495288 3.826081 0.000000 6 Br 2.465037 2.465037 3.714059 3.714059 3.714059 7 Br 2.465037 2.465037 3.714059 3.714059 3.714059 8 Cl 4.712263 2.132534 3.826081 6.495288 5.248797 6 7 8 6 Br 0.000000 7 Br 3.603909 0.000000 8 Cl 3.714059 3.714059 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.682073 0.000000 0.000000 2 13 0 1.682073 0.000000 0.000000 3 17 0 2.624399 1.913041 0.000000 4 17 0 -2.624399 1.913041 0.000000 5 17 0 -2.624399 -1.913041 0.000000 6 35 0 0.000000 0.000000 1.801954 7 35 0 0.000000 0.000000 -1.801954 8 17 0 2.624399 -1.913041 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4933379 0.3104343 0.3103206 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 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 751.4966433831 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= 3 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. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 685 LenP2D= 3988. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.78D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 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 (B1G) (B3U) (B2U) (AG) (AG) (B3U) (B1G) (B3U) (B2U) (AG) (B2U) (B1G) (B3U) (AG) (B3U) (AG) (B2G) (B1U) (B2U) (B1G) (B3G) (AU) (AG) (B3U) (B3U) (AG) (B1U) (B2G) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B3U) (B1U) (AU) (B1G) (B2G) (B2U) (B3G) Virtual (AG) (B3U) (B1U) (B3U) (AG) (B2U) (B2G) (B1G) (AG) (B2G) (B3U) (B1U) (B2U) (AG) (B1G) (B3U) (B2U) (AG) (B1G) (B3U) (AG) (B3G) (AU) (B1U) (AG) (B3G) (B2U) (B3U) (AU) (B2G) (B1G) (AG) (B1U) (B3U) (B2G) (B2U) (B3G) (B1G) (B3U) (AG) (B2U) (B2G) (B1U) (B3U) (B1G) (B2U) (AG) (B3U) (AU) (B2U) (B3G) (B1G) (AG) (B2G) (B1U) (B3U) (B2U) (B1U) (B1G) (B2G) (AU) (B3G) (AG) (B3U) (AG) (B3U) (B1G) (B2U) (B1U) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=33987120. 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) = -2352.40263138 A.U. after 11 cycles NFock= 11 Conv=0.97D-08 -V/T= 2.0097 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B1G) (B3U) (B2U) (AG) (AG) (B3U) (B1G) (B3U) (B2U) (AG) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (AG) (B3U) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (B3U) (B1U) (B3U) (AG) (B2G) (B2U) (B1G) (AG) (B2G) (B3U) (B1U) (B2U) (AG) (B1G) (B3U) (AG) (B2U) (B1G) (B3G) (AG) (AU) (B3U) (B3U) (B1U) (B2G) (B3G) (AG) (B2U) (AU) (B1G) (AG) (B1U) (B3U) (B2G) (B2U) (B3G) (B1G) (B3U) (AG) (B2G) (B2U) (B1U) (B3U) (B1G) (B2U) (AG) (B3U) (AU) (B2U) (B3G) (B1G) (B2G) (AG) (B1U) (B3U) (B2U) (B1U) (B1G) (B2G) (AU) (B3G) (AG) (B3U) (AG) (B3U) (B1G) (B2U) (B1U) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.53764-101.53764-101.53763-101.53763 -56.16410 Alpha occ. eigenvalues -- -56.16410 -9.47070 -9.47068 -9.47066 -9.47065 Alpha occ. eigenvalues -- -7.23051 -7.23051 -7.23050 -7.23050 -7.22556 Alpha occ. eigenvalues -- -7.22556 -7.22553 -7.22553 -7.22549 -7.22548 Alpha occ. eigenvalues -- -7.22547 -7.22546 -4.25209 -4.25209 -2.80628 Alpha occ. eigenvalues -- -2.80628 -2.80571 -2.80571 -2.80293 -2.80291 Alpha occ. eigenvalues -- -0.85614 -0.83740 -0.82909 -0.82889 -0.82816 Alpha occ. eigenvalues -- -0.82801 -0.49440 -0.48853 -0.43372 -0.42293 Alpha occ. eigenvalues -- -0.41932 -0.40403 -0.39847 -0.38568 -0.37363 Alpha occ. eigenvalues -- -0.36969 -0.35464 -0.35400 -0.35132 -0.34793 Alpha occ. eigenvalues -- -0.34333 -0.34254 -0.33593 -0.33442 Alpha virt. eigenvalues -- -0.07179 -0.06299 -0.03038 0.00180 0.00357 Alpha virt. eigenvalues -- 0.02558 0.03252 0.05341 0.08897 0.11649 Alpha virt. eigenvalues -- 0.13215 0.15219 0.15871 0.17608 0.17762 Alpha virt. eigenvalues -- 0.21470 0.31115 0.33171 0.33441 0.33753 Alpha virt. eigenvalues -- 0.34003 0.34379 0.34603 0.43019 0.43215 Alpha virt. eigenvalues -- 0.43561 0.43678 0.44325 0.45232 0.45725 Alpha virt. eigenvalues -- 0.48125 0.51146 0.51715 0.53291 0.55247 Alpha virt. eigenvalues -- 0.55566 0.56373 0.57965 0.59484 0.59930 Alpha virt. eigenvalues -- 0.61010 0.61687 0.63123 0.64135 0.68137 Alpha virt. eigenvalues -- 0.68390 0.70514 0.78755 0.85132 0.85188 Alpha virt. eigenvalues -- 0.85333 0.85477 0.85552 0.85564 0.85661 Alpha virt. eigenvalues -- 0.86606 0.89624 0.90335 0.90716 0.91105 Alpha virt. eigenvalues -- 0.94362 0.94660 0.96539 0.99418 1.19769 Alpha virt. eigenvalues -- 1.20490 1.23412 1.24354 19.09953 19.87055 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.308696 -0.043344 -0.004342 0.398680 0.398680 0.218903 2 Al -0.043344 11.308696 0.398680 -0.004342 -0.004342 0.218903 3 Cl -0.004342 0.398680 16.863325 0.000071 -0.000002 -0.020200 4 Cl 0.398680 -0.004342 0.000071 16.863325 -0.011162 -0.020200 5 Cl 0.398680 -0.004342 -0.000002 -0.011162 16.863325 -0.020200 6 Br 0.218903 0.218903 -0.020200 -0.020200 -0.020200 6.781727 7 Br 0.218903 0.218903 -0.020200 -0.020200 -0.020200 -0.042908 8 Cl -0.004342 0.398680 -0.011162 -0.000002 0.000071 -0.020200 7 8 1 Al 0.218903 -0.004342 2 Al 0.218903 0.398680 3 Cl -0.020200 -0.011162 4 Cl -0.020200 -0.000002 5 Cl -0.020200 0.000071 6 Br -0.042908 -0.020200 7 Br 6.781727 -0.020200 8 Cl -0.020200 16.863325 Mulliken charges: 1 1 Al 0.508166 2 Al 0.508166 3 Cl -0.206170 4 Cl -0.206170 5 Cl -0.206170 6 Br -0.095825 7 Br -0.095825 8 Cl -0.206170 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.508166 2 Al 0.508166 3 Cl -0.206170 4 Cl -0.206170 5 Cl -0.206170 6 Br -0.095825 7 Br -0.095825 8 Cl -0.206170 Electronic spatial extent (au): = 3234.8189 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= -114.8830 YY= -115.8069 ZZ= -103.6627 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4321 YY= -4.3560 ZZ= 7.7881 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 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= -2753.1242 YYYY= -1253.2212 ZZZZ= -711.3297 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -697.4811 XXZZ= -544.5458 YYZZ= -335.8992 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.514966433831D+02 E-N=-7.087471967905D+03 KE= 2.329688393012D+03 Symmetry AG KE= 6.165023183263D+02 Symmetry B1G KE= 4.347516135212D+02 Symmetry B2G KE= 6.655820105811D+01 Symmetry B3G KE= 4.697242939406D+01 Symmetry AU KE= 4.559823676150D+01 Symmetry B1U KE= 6.742829409167D+01 Symmetry B2U KE= 4.360540800161D+02 Symmetry B3U KE= 6.158232198427D+02 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 685 LenP2D= 3988. 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 -0.011086824 0.000000000 0.000000000 2 13 0.011086824 0.000000000 0.000000000 3 17 -0.002320739 -0.011998948 0.000000000 4 17 0.002320739 -0.011998948 0.000000000 5 17 0.002320739 0.011998948 0.000000000 6 35 0.000000000 0.000000000 0.002804135 7 35 0.000000000 0.000000000 -0.002804135 8 17 -0.002320739 0.011998948 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.011998948 RMS 0.005982628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011789432 RMS 0.004854762 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 0.07615 0.07615 0.08907 0.09195 Eigenvalues --- 0.09873 0.14214 0.14214 0.14214 0.14214 Eigenvalues --- 0.16281 0.16495 0.17409 0.22962 0.22962 Eigenvalues --- 0.22962 0.22962 0.25000 RFO step: Lambda=-3.90866667D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03995301 RMS(Int)= 0.00026314 Iteration 2 RMS(Cart)= 0.00034601 RMS(Int)= 0.00001056 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00001056 ClnCor: largest displacement from symmetrization is 1.18D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.02991 -0.01179 0.00000 -0.05048 -0.05048 3.97942 R2 4.02991 -0.01179 0.00000 -0.05048 -0.05048 3.97942 R3 4.65825 0.00322 0.00000 0.04027 0.04027 4.69852 R4 4.65825 0.00322 0.00000 0.04027 0.04027 4.69852 R5 4.02991 -0.01179 0.00000 -0.05048 -0.05048 3.97942 R6 4.65825 0.00322 0.00000 0.04027 0.04027 4.69852 R7 4.65825 0.00322 0.00000 0.04027 0.04027 4.69852 R8 4.02991 -0.01179 0.00000 -0.05048 -0.05048 3.97942 A1 2.22620 -0.00634 0.00000 -0.03451 -0.03449 2.19172 A2 1.87709 0.00255 0.00000 0.01255 0.01256 1.88965 A3 1.87709 0.00255 0.00000 0.01255 0.01256 1.88965 A4 1.87709 0.00255 0.00000 0.01255 0.01256 1.88965 A5 1.87709 0.00255 0.00000 0.01255 0.01256 1.88965 A6 1.63959 -0.00302 0.00000 -0.00867 -0.00867 1.63092 A7 1.87709 0.00255 0.00000 0.01255 0.01256 1.88965 A8 1.87709 0.00255 0.00000 0.01255 0.01256 1.88965 A9 2.22620 -0.00634 0.00000 -0.03451 -0.03449 2.19172 A10 1.63959 -0.00302 0.00000 -0.00867 -0.00867 1.63092 A11 1.87709 0.00255 0.00000 0.01255 0.01256 1.88965 A12 1.87709 0.00255 0.00000 0.01255 0.01256 1.88965 A13 1.50201 0.00302 0.00000 0.00867 0.00867 1.51067 A14 1.50201 0.00302 0.00000 0.00867 0.00867 1.51067 D1 -1.91642 -0.00210 0.00000 -0.01258 -0.01258 -1.92900 D2 1.91642 0.00210 0.00000 0.01258 0.01258 1.92900 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 1.91642 0.00210 0.00000 0.01258 0.01258 1.92900 D5 -1.91642 -0.00210 0.00000 -0.01258 -0.01258 -1.92900 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 1.91642 0.00210 0.00000 0.01258 0.01258 1.92900 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -1.91642 -0.00210 0.00000 -0.01258 -0.01258 -1.92900 D10 -1.91642 -0.00210 0.00000 -0.01258 -0.01258 -1.92900 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 1.91642 0.00210 0.00000 0.01258 0.01258 1.92900 Item Value Threshold Converged? Maximum Force 0.011789 0.000450 NO RMS Force 0.004855 0.000300 NO Maximum Displacement 0.081320 0.001800 NO RMS Displacement 0.039744 0.001200 NO Predicted change in Energy=-1.997023D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.704475 0.000000 0.000000 2 13 0 1.704475 0.000000 0.000000 3 17 0 2.667431 1.872750 0.000000 4 17 0 -2.667431 1.872750 0.000000 5 17 0 -2.667431 -1.872750 0.000000 6 35 0 0.000000 0.000000 1.810164 7 35 0 0.000000 0.000000 -1.810164 8 17 0 2.667431 -1.872750 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.408951 0.000000 3 Cl 4.756129 2.105820 0.000000 4 Cl 2.105820 4.756129 5.334862 0.000000 5 Cl 2.105820 4.756129 6.518399 3.745500 0.000000 6 Br 2.486348 2.486348 3.728146 3.728146 3.728146 7 Br 2.486348 2.486348 3.728146 3.728146 3.728146 8 Cl 4.756129 2.105820 3.745500 6.518399 5.334862 6 7 8 6 Br 0.000000 7 Br 3.620327 0.000000 8 Cl 3.728146 3.728146 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.704475 0.000000 0.000000 2 13 0 1.704475 0.000000 0.000000 3 17 0 2.667431 1.872750 0.000000 4 17 0 -2.667431 1.872750 0.000000 5 17 0 -2.667431 -1.872750 0.000000 6 35 0 0.000000 0.000000 1.810164 7 35 0 0.000000 0.000000 -1.810164 8 17 0 2.667431 -1.872750 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5014913 0.3076729 0.3027676 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 752.4123674953 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= 3 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. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 683 LenP2D= 3992. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.11D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 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 (B1G) (B3U) (B2U) (AG) (AG) (B3U) (B1G) (B3U) (B2U) (AG) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (AG) (B3U) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) 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=33987120. 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) = -2352.40538565 A.U. after 10 cycles NFock= 10 Conv=0.13D-08 -V/T= 2.0097 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 683 LenP2D= 3992. 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 -0.002564498 0.000000000 0.000000000 2 13 0.002564498 0.000000000 0.000000000 3 17 -0.000005312 -0.004542432 0.000000000 4 17 0.000005312 -0.004542432 0.000000000 5 17 0.000005312 0.004542432 0.000000000 6 35 0.000000000 0.000000000 -0.001063397 7 35 0.000000000 0.000000000 0.001063397 8 17 -0.000005312 0.004542432 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.004542432 RMS 0.002020208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004042111 RMS 0.002213816 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.75D-03 DEPred=-2.00D-03 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 1.48D-01 DXNew= 5.0454D-01 4.4386D-01 Trust test= 1.38D+00 RLast= 1.48D-01 DXMaxT set to 4.44D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.07615 0.07637 0.08907 0.09140 Eigenvalues --- 0.09825 0.11538 0.14164 0.14164 0.14164 Eigenvalues --- 0.14164 0.16450 0.17374 0.18915 0.22962 Eigenvalues --- 0.22962 0.22962 0.25964 RFO step: Lambda=-3.54732731D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.62892. Iteration 1 RMS(Cart)= 0.03748885 RMS(Int)= 0.00027075 Iteration 2 RMS(Cart)= 0.00035138 RMS(Int)= 0.00004049 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00004049 ClnCor: largest displacement from symmetrization is 9.62D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97942 -0.00404 -0.03175 -0.00010 -0.03186 3.94757 R2 3.97942 -0.00404 -0.03175 -0.00010 -0.03186 3.94757 R3 4.69852 0.00049 0.02533 -0.01471 0.01061 4.70913 R4 4.69852 0.00049 0.02533 -0.01471 0.01061 4.70913 R5 3.97942 -0.00404 -0.03175 -0.00010 -0.03186 3.94757 R6 4.69852 0.00049 0.02533 -0.01471 0.01061 4.70913 R7 4.69852 0.00049 0.02533 -0.01471 0.01061 4.70913 R8 3.97942 -0.00404 -0.03175 -0.00010 -0.03186 3.94757 A1 2.19172 -0.00403 -0.02169 -0.01565 -0.03731 2.15441 A2 1.88965 0.00178 0.00790 0.00682 0.01479 1.90445 A3 1.88965 0.00178 0.00790 0.00682 0.01479 1.90445 A4 1.88965 0.00178 0.00790 0.00682 0.01479 1.90445 A5 1.88965 0.00178 0.00790 0.00682 0.01479 1.90445 A6 1.63092 -0.00279 -0.00545 -0.01025 -0.01567 1.61525 A7 1.88965 0.00178 0.00790 0.00682 0.01479 1.90445 A8 1.88965 0.00178 0.00790 0.00682 0.01479 1.90445 A9 2.19172 -0.00403 -0.02169 -0.01565 -0.03731 2.15441 A10 1.63092 -0.00279 -0.00545 -0.01025 -0.01567 1.61525 A11 1.88965 0.00178 0.00790 0.00682 0.01479 1.90445 A12 1.88965 0.00178 0.00790 0.00682 0.01479 1.90445 A13 1.51067 0.00279 0.00545 0.01025 0.01567 1.52634 A14 1.51067 0.00279 0.00545 0.01025 0.01567 1.52634 D1 -1.92900 -0.00120 -0.00791 -0.00473 -0.01261 -1.94161 D2 1.92900 0.00120 0.00791 0.00473 0.01261 1.94161 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 1.92900 0.00120 0.00791 0.00473 0.01261 1.94161 D5 -1.92900 -0.00120 -0.00791 -0.00473 -0.01261 -1.94161 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 1.92900 0.00120 0.00791 0.00473 0.01261 1.94161 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -1.92900 -0.00120 -0.00791 -0.00473 -0.01261 -1.94161 D10 -1.92900 -0.00120 -0.00791 -0.00473 -0.01261 -1.94161 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 1.92900 0.00120 0.00791 0.00473 0.01261 1.94161 Item Value Threshold Converged? Maximum Force 0.004042 0.000450 NO RMS Force 0.002214 0.000300 NO Maximum Displacement 0.084645 0.001800 NO RMS Displacement 0.037292 0.001200 NO Predicted change in Energy=-7.024602D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.722486 0.000000 0.000000 2 13 0 1.722486 0.000000 0.000000 3 17 0 2.712223 1.839616 0.000000 4 17 0 -2.712223 1.839616 0.000000 5 17 0 -2.712223 -1.839616 0.000000 6 35 0 0.000000 0.000000 1.800815 7 35 0 0.000000 0.000000 -1.800815 8 17 0 2.712223 -1.839616 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.444972 0.000000 3 Cl 4.801128 2.088963 0.000000 4 Cl 2.088963 4.801128 5.424447 0.000000 5 Cl 2.088963 4.801128 6.554492 3.679231 0.000000 6 Br 2.491965 2.491965 3.739422 3.739422 3.739422 7 Br 2.491965 2.491965 3.739422 3.739422 3.739422 8 Cl 4.801128 2.088963 3.679231 6.554492 5.424447 6 7 8 6 Br 0.000000 7 Br 3.601629 0.000000 8 Cl 3.739422 3.739422 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.722486 0.000000 0.000000 2 13 0 1.722486 0.000000 0.000000 3 17 0 2.712223 1.839616 0.000000 4 17 0 -2.712223 1.839616 0.000000 5 17 0 -2.712223 -1.839616 0.000000 6 35 0 0.000000 0.000000 1.800815 7 35 0 0.000000 0.000000 -1.800815 8 17 0 2.712223 -1.839616 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5129615 0.3040028 0.2971236 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 752.7295258153 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= 3 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. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3982. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.45D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 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 (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (B2U) (AG) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) 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=33987120. 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) = -2352.40614752 A.U. after 9 cycles NFock= 9 Conv=0.98D-08 -V/T= 2.0097 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3982. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 0.002176008 0.000000000 0.000000000 2 13 -0.002176008 0.000000000 0.000000000 3 17 0.001481271 0.000893913 0.000000000 4 17 -0.001481271 0.000893913 0.000000000 5 17 -0.001481271 -0.000893913 0.000000000 6 35 0.000000000 0.000000000 -0.001238356 7 35 0.000000000 0.000000000 0.001238356 8 17 0.001481271 -0.000893913 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002176008 RMS 0.001010570 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001700355 RMS 0.000955223 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 1 2 3 DE= -7.62D-04 DEPred=-7.02D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-01 DXNew= 7.4647D-01 3.1886D-01 Trust test= 1.08D+00 RLast= 1.06D-01 DXMaxT set to 4.44D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.07606 0.07615 0.08940 0.09084 Eigenvalues --- 0.09490 0.09836 0.14031 0.14031 0.14031 Eigenvalues --- 0.14031 0.16459 0.17366 0.19501 0.22962 Eigenvalues --- 0.22962 0.22962 0.30287 RFO step: Lambda=-1.37403480D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.13648. Iteration 1 RMS(Cart)= 0.01504359 RMS(Int)= 0.00004094 Iteration 2 RMS(Cart)= 0.00004211 RMS(Int)= 0.00001208 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001208 ClnCor: largest displacement from symmetrization is 4.43D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94757 0.00149 -0.00435 0.00554 0.00119 3.94876 R2 3.94757 0.00149 -0.00435 0.00554 0.00119 3.94876 R3 4.70913 -0.00018 0.00145 -0.00051 0.00094 4.71008 R4 4.70913 -0.00018 0.00145 -0.00051 0.00094 4.71008 R5 3.94757 0.00149 -0.00435 0.00554 0.00119 3.94876 R6 4.70913 -0.00018 0.00145 -0.00051 0.00094 4.71008 R7 4.70913 -0.00018 0.00145 -0.00051 0.00094 4.71008 R8 3.94757 0.00149 -0.00435 0.00554 0.00119 3.94876 A1 2.15441 -0.00170 -0.00509 -0.00979 -0.01487 2.13953 A2 1.90445 0.00082 0.00202 0.00414 0.00618 1.91063 A3 1.90445 0.00082 0.00202 0.00414 0.00618 1.91063 A4 1.90445 0.00082 0.00202 0.00414 0.00618 1.91063 A5 1.90445 0.00082 0.00202 0.00414 0.00618 1.91063 A6 1.61525 -0.00152 -0.00214 -0.00546 -0.00759 1.60766 A7 1.90445 0.00082 0.00202 0.00414 0.00618 1.91063 A8 1.90445 0.00082 0.00202 0.00414 0.00618 1.91063 A9 2.15441 -0.00170 -0.00509 -0.00979 -0.01487 2.13953 A10 1.61525 -0.00152 -0.00214 -0.00546 -0.00759 1.60766 A11 1.90445 0.00082 0.00202 0.00414 0.00618 1.91063 A12 1.90445 0.00082 0.00202 0.00414 0.00618 1.91063 A13 1.52634 0.00152 0.00214 0.00546 0.00759 1.53393 A14 1.52634 0.00152 0.00214 0.00546 0.00759 1.53393 D1 -1.94161 -0.00044 -0.00172 -0.00308 -0.00478 -1.94639 D2 1.94161 0.00044 0.00172 0.00308 0.00478 1.94639 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 1.94161 0.00044 0.00172 0.00308 0.00478 1.94639 D5 -1.94161 -0.00044 -0.00172 -0.00308 -0.00478 -1.94639 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 1.94161 0.00044 0.00172 0.00308 0.00478 1.94639 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -1.94161 -0.00044 -0.00172 -0.00308 -0.00478 -1.94639 D10 -1.94161 -0.00044 -0.00172 -0.00308 -0.00478 -1.94639 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 1.94161 0.00044 0.00172 0.00308 0.00478 1.94639 Item Value Threshold Converged? Maximum Force 0.001700 0.000450 NO RMS Force 0.000955 0.000300 NO Maximum Displacement 0.039919 0.001800 NO RMS Displacement 0.015036 0.001200 NO Predicted change in Energy=-8.121228D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.729654 0.000000 0.000000 2 13 0 1.729654 0.000000 0.000000 3 17 0 2.733348 1.832756 0.000000 4 17 0 -2.733348 1.832756 0.000000 5 17 0 -2.733348 -1.832756 0.000000 6 35 0 0.000000 0.000000 1.794624 7 35 0 0.000000 0.000000 -1.794624 8 17 0 2.733348 -1.832756 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.459309 0.000000 3 Cl 4.824664 2.089592 0.000000 4 Cl 2.089592 4.824664 5.466695 0.000000 5 Cl 2.089592 4.824664 6.581849 3.665512 0.000000 6 Br 2.492465 2.492465 3.748448 3.748448 3.748448 7 Br 2.492465 2.492465 3.748448 3.748448 3.748448 8 Cl 4.824664 2.089592 3.665512 6.581849 5.466695 6 7 8 6 Br 0.000000 7 Br 3.589248 0.000000 8 Cl 3.748448 3.748448 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.729654 0.000000 0.000000 2 13 0 1.729654 0.000000 0.000000 3 17 0 2.733348 1.832756 0.000000 4 17 0 -2.733348 1.832756 0.000000 5 17 0 -2.733348 -1.832756 0.000000 6 35 0 0.000000 0.000000 1.794624 7 35 0 0.000000 0.000000 -1.794624 8 17 0 2.733348 -1.832756 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5166516 0.3014816 0.2947129 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 751.4455784608 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= 3 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. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.64D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 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 (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (B2U) (AG) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) 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=33987120. 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) = -2352.40626791 A.U. after 8 cycles NFock= 8 Conv=0.58D-08 -V/T= 2.0097 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.001847641 0.000000000 0.000000000 2 13 -0.001847641 0.000000000 0.000000000 3 17 0.000976991 0.000913827 0.000000000 4 17 -0.000976991 0.000913827 0.000000000 5 17 -0.000976991 -0.000913827 0.000000000 6 35 0.000000000 0.000000000 -0.000929526 7 35 0.000000000 0.000000000 0.000929526 8 17 0.000976991 -0.000913827 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001847641 RMS 0.000809165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001270785 RMS 0.000596320 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 1 2 3 4 DE= -1.20D-04 DEPred=-8.12D-05 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 3.42D-02 DXNew= 7.4647D-01 1.0265D-01 Trust test= 1.48D+00 RLast= 3.42D-02 DXMaxT set to 4.44D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.06577 0.07615 0.08211 0.08958 Eigenvalues --- 0.09060 0.09852 0.13961 0.13961 0.13961 Eigenvalues --- 0.13961 0.16475 0.17369 0.19662 0.22543 Eigenvalues --- 0.22962 0.22962 0.22962 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-3.41426164D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.98430 -0.98430 Iteration 1 RMS(Cart)= 0.01383742 RMS(Int)= 0.00003896 Iteration 2 RMS(Cart)= 0.00004068 RMS(Int)= 0.00001434 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001434 ClnCor: largest displacement from symmetrization is 8.49D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94876 0.00127 0.00117 0.00453 0.00570 3.95446 R2 3.94876 0.00127 0.00117 0.00453 0.00570 3.95446 R3 4.71008 -0.00030 0.00093 -0.00466 -0.00373 4.70634 R4 4.71008 -0.00030 0.00093 -0.00466 -0.00373 4.70634 R5 3.94876 0.00127 0.00117 0.00453 0.00570 3.95446 R6 4.71008 -0.00030 0.00093 -0.00466 -0.00373 4.70634 R7 4.71008 -0.00030 0.00093 -0.00466 -0.00373 4.70634 R8 3.94876 0.00127 0.00117 0.00453 0.00570 3.95446 A1 2.13953 -0.00081 -0.01464 0.00050 -0.01414 2.12539 A2 1.91063 0.00040 0.00608 -0.00015 0.00595 1.91658 A3 1.91063 0.00040 0.00608 -0.00015 0.00595 1.91658 A4 1.91063 0.00040 0.00608 -0.00015 0.00595 1.91658 A5 1.91063 0.00040 0.00608 -0.00015 0.00595 1.91658 A6 1.60766 -0.00077 -0.00747 -0.00004 -0.00750 1.60016 A7 1.91063 0.00040 0.00608 -0.00015 0.00595 1.91658 A8 1.91063 0.00040 0.00608 -0.00015 0.00595 1.91658 A9 2.13953 -0.00081 -0.01464 0.00050 -0.01414 2.12539 A10 1.60766 -0.00077 -0.00747 -0.00004 -0.00750 1.60016 A11 1.91063 0.00040 0.00608 -0.00015 0.00595 1.91658 A12 1.91063 0.00040 0.00608 -0.00015 0.00595 1.91658 A13 1.53393 0.00077 0.00747 0.00004 0.00750 1.54143 A14 1.53393 0.00077 0.00747 0.00004 0.00750 1.54143 D1 -1.94639 -0.00020 -0.00471 0.00021 -0.00448 -1.95087 D2 1.94639 0.00020 0.00471 -0.00021 0.00448 1.95087 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 1.94639 0.00020 0.00471 -0.00021 0.00448 1.95087 D5 -1.94639 -0.00020 -0.00471 0.00021 -0.00448 -1.95087 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 1.94639 0.00020 0.00471 -0.00021 0.00448 1.95087 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -1.94639 -0.00020 -0.00471 0.00021 -0.00448 -1.95087 D10 -1.94639 -0.00020 -0.00471 0.00021 -0.00448 -1.95087 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 1.94639 0.00020 0.00471 -0.00021 0.00448 1.95087 Item Value Threshold Converged? Maximum Force 0.001271 0.000450 NO RMS Force 0.000596 0.000300 NO Maximum Displacement 0.037308 0.001800 NO RMS Displacement 0.013836 0.001200 NO Predicted change in Energy=-5.279654D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.734997 0.000000 0.000000 2 13 0 1.734997 0.000000 0.000000 3 17 0 2.753090 1.828250 0.000000 4 17 0 -2.753090 1.828250 0.000000 5 17 0 -2.753090 -1.828250 0.000000 6 35 0 0.000000 0.000000 1.786706 7 35 0 0.000000 0.000000 -1.786706 8 17 0 2.753090 -1.828250 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.469994 0.000000 3 Cl 4.846176 2.092609 0.000000 4 Cl 2.092609 4.846176 5.506180 0.000000 5 Cl 2.092609 4.846176 6.609691 3.656500 0.000000 6 Br 2.490489 2.490489 3.756903 3.756903 3.756903 7 Br 2.490489 2.490489 3.756903 3.756903 3.756903 8 Cl 4.846176 2.092609 3.656500 6.609691 5.506180 6 7 8 6 Br 0.000000 7 Br 3.573412 0.000000 8 Cl 3.756903 3.756903 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.734997 0.000000 0.000000 2 13 0 1.734997 0.000000 0.000000 3 17 0 2.753090 1.828250 0.000000 4 17 0 -2.753090 1.828250 0.000000 5 17 0 -2.753090 -1.828250 0.000000 6 35 0 0.000000 0.000000 1.786706 7 35 0 0.000000 0.000000 -1.786706 8 17 0 2.753090 -1.828250 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5202593 0.2990125 0.2927202 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 750.0123133357 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= 3 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. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.81D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 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 (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) 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=33987120. 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) = -2352.40632396 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0097 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000480414 0.000000000 0.000000000 2 13 -0.000480414 0.000000000 0.000000000 3 17 0.000135572 0.000238426 0.000000000 4 17 -0.000135572 0.000238426 0.000000000 5 17 -0.000135572 -0.000238426 0.000000000 6 35 0.000000000 0.000000000 -0.000134090 7 35 0.000000000 0.000000000 0.000134090 8 17 0.000135572 -0.000238426 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000480414 RMS 0.000182399 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000274264 RMS 0.000105068 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 1 2 3 4 5 DE= -5.60D-05 DEPred=-5.28D-05 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.54D-02 DXNew= 7.4647D-01 1.0628D-01 Trust test= 1.06D+00 RLast= 3.54D-02 DXMaxT set to 4.44D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.06460 0.07615 0.07887 0.08979 Eigenvalues --- 0.09039 0.09869 0.13891 0.13891 0.13891 Eigenvalues --- 0.13891 0.16492 0.17372 0.17984 0.19939 Eigenvalues --- 0.22962 0.22962 0.22962 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-9.73521869D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.35390 -0.71502 0.36111 Iteration 1 RMS(Cart)= 0.00083390 RMS(Int)= 0.00000536 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000536 ClnCor: largest displacement from symmetrization is 1.92D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95446 0.00027 0.00159 0.00001 0.00160 3.95606 R2 3.95446 0.00027 0.00159 0.00001 0.00160 3.95606 R3 4.70634 -0.00012 -0.00166 -0.00019 -0.00185 4.70449 R4 4.70634 -0.00012 -0.00166 -0.00019 -0.00185 4.70449 R5 3.95446 0.00027 0.00159 0.00001 0.00160 3.95606 R6 4.70634 -0.00012 -0.00166 -0.00019 -0.00185 4.70449 R7 4.70634 -0.00012 -0.00166 -0.00019 -0.00185 4.70449 R8 3.95446 0.00027 0.00159 0.00001 0.00160 3.95606 A1 2.12539 0.00000 0.00037 -0.00035 0.00002 2.12541 A2 1.91658 -0.00001 -0.00013 0.00005 -0.00009 1.91649 A3 1.91658 -0.00001 -0.00013 0.00005 -0.00009 1.91649 A4 1.91658 -0.00001 -0.00013 0.00005 -0.00009 1.91649 A5 1.91658 -0.00001 -0.00013 0.00005 -0.00009 1.91649 A6 1.60016 0.00006 0.00009 0.00036 0.00044 1.60060 A7 1.91658 -0.00001 -0.00013 0.00005 -0.00009 1.91649 A8 1.91658 -0.00001 -0.00013 0.00005 -0.00009 1.91649 A9 2.12539 0.00000 0.00037 -0.00035 0.00002 2.12541 A10 1.60016 0.00006 0.00009 0.00036 0.00044 1.60060 A11 1.91658 -0.00001 -0.00013 0.00005 -0.00009 1.91649 A12 1.91658 -0.00001 -0.00013 0.00005 -0.00009 1.91649 A13 1.54143 -0.00006 -0.00009 -0.00036 -0.00044 1.54099 A14 1.54143 -0.00006 -0.00009 -0.00036 -0.00044 1.54099 D1 -1.95087 -0.00001 0.00014 -0.00020 -0.00007 -1.95094 D2 1.95087 0.00001 -0.00014 0.00020 0.00007 1.95094 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 1.95087 0.00001 -0.00014 0.00020 0.00007 1.95094 D5 -1.95087 -0.00001 0.00014 -0.00020 -0.00007 -1.95094 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 1.95087 0.00001 -0.00014 0.00020 0.00007 1.95094 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -1.95087 -0.00001 0.00014 -0.00020 -0.00007 -1.95094 D10 -1.95087 -0.00001 0.00014 -0.00020 -0.00007 -1.95094 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 1.95087 0.00001 -0.00014 0.00020 0.00007 1.95094 Item Value Threshold Converged? Maximum Force 0.000274 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.002036 0.001800 NO RMS Displacement 0.000834 0.001200 YES Predicted change in Energy=-1.310785D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.733919 0.000000 0.000000 2 13 0 1.733919 0.000000 0.000000 3 17 0 2.752409 1.828998 0.000000 4 17 0 -2.752409 1.828998 0.000000 5 17 0 -2.752409 -1.828998 0.000000 6 35 0 0.000000 0.000000 1.786385 7 35 0 0.000000 0.000000 -1.786385 8 17 0 2.752409 -1.828998 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.467839 0.000000 3 Cl 4.844829 2.093455 0.000000 4 Cl 2.093455 4.844829 5.504817 0.000000 5 Cl 2.093455 4.844829 6.609383 3.657995 0.000000 6 Br 2.489508 2.489508 3.756615 3.756615 3.756615 7 Br 2.489508 2.489508 3.756615 3.756615 3.756615 8 Cl 4.844829 2.093455 3.657995 6.609383 5.504817 6 7 8 6 Br 0.000000 7 Br 3.572770 0.000000 8 Cl 3.756615 3.756615 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.733919 0.000000 0.000000 2 13 0 1.733919 0.000000 0.000000 3 17 0 2.752409 1.828998 0.000000 4 17 0 -2.752409 1.828998 0.000000 5 17 0 -2.752409 -1.828998 0.000000 6 35 0 0.000000 0.000000 1.786385 7 35 0 0.000000 0.000000 -1.786385 8 17 0 2.752409 -1.828998 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201515 0.2990734 0.2928741 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 749.9886506681 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= 3 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. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.80D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 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 (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) Keep R1 ints in memory in symmetry-blocked form, NReq=33987120. 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) = -2352.40632543 A.U. after 7 cycles NFock= 7 Conv=0.33D-08 -V/T= 2.0097 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000072134 0.000000000 0.000000000 2 13 -0.000072134 0.000000000 0.000000000 3 17 0.000013350 -0.000004863 0.000000000 4 17 -0.000013350 -0.000004863 0.000000000 5 17 -0.000013350 0.000004863 0.000000000 6 35 0.000000000 0.000000000 0.000011616 7 35 0.000000000 0.000000000 -0.000011616 8 17 0.000013350 0.000004863 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000072134 RMS 0.000021875 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042190 RMS 0.000018422 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 1 2 3 4 5 6 DE= -1.48D-06 DEPred=-1.31D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 4.98D-03 DXNew= 7.4647D-01 1.4952D-02 Trust test= 1.13D+00 RLast= 4.98D-03 DXMaxT set to 4.44D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.06088 0.07326 0.07615 0.08979 Eigenvalues --- 0.09041 0.09865 0.13897 0.13897 0.13897 Eigenvalues --- 0.13897 0.16425 0.16487 0.17370 0.22478 Eigenvalues --- 0.22962 0.22962 0.22962 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.94587006D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.27997 -1.72124 0.89932 -0.45805 Iteration 1 RMS(Cart)= 0.00029790 RMS(Int)= 0.00000680 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000679 ClnCor: largest displacement from symmetrization is 2.20D-11 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95606 0.00000 0.00007 -0.00003 0.00005 3.95610 R2 3.95606 0.00000 0.00007 -0.00003 0.00005 3.95610 R3 4.70449 -0.00001 -0.00029 -0.00007 -0.00037 4.70412 R4 4.70449 -0.00001 -0.00029 -0.00007 -0.00037 4.70412 R5 3.95606 0.00000 0.00007 -0.00003 0.00005 3.95610 R6 4.70449 -0.00001 -0.00029 -0.00007 -0.00037 4.70412 R7 4.70449 -0.00001 -0.00029 -0.00007 -0.00037 4.70412 R8 3.95606 0.00000 0.00007 -0.00003 0.00005 3.95610 A1 2.12541 -0.00003 -0.00055 -0.00001 -0.00056 2.12485 A2 1.91649 0.00000 0.00009 0.00000 0.00011 1.91660 A3 1.91649 0.00000 0.00009 0.00000 0.00011 1.91660 A4 1.91649 0.00000 0.00009 0.00000 0.00011 1.91660 A5 1.91649 0.00000 0.00009 0.00000 0.00011 1.91660 A6 1.60060 0.00004 0.00040 -0.00001 0.00040 1.60100 A7 1.91649 0.00000 0.00009 0.00000 0.00011 1.91660 A8 1.91649 0.00000 0.00009 0.00000 0.00011 1.91660 A9 2.12541 -0.00003 -0.00055 -0.00001 -0.00056 2.12485 A10 1.60060 0.00004 0.00040 -0.00001 0.00040 1.60100 A11 1.91649 0.00000 0.00009 0.00000 0.00011 1.91660 A12 1.91649 0.00000 0.00009 0.00000 0.00011 1.91660 A13 1.54099 -0.00004 -0.00040 0.00001 -0.00040 1.54059 A14 1.54099 -0.00004 -0.00040 0.00001 -0.00040 1.54059 D1 -1.95094 -0.00002 -0.00030 0.00000 -0.00029 -1.95123 D2 1.95094 0.00002 0.00030 0.00000 0.00029 1.95123 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 1.95094 0.00002 0.00030 0.00000 0.00029 1.95123 D5 -1.95094 -0.00002 -0.00030 0.00000 -0.00029 -1.95123 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 1.95094 0.00002 0.00030 0.00000 0.00029 1.95123 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 -1.95094 -0.00002 -0.00030 0.00000 -0.00029 -1.95123 D10 -1.95094 -0.00002 -0.00030 0.00000 -0.00029 -1.95123 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 1.95094 0.00002 0.00030 0.00000 0.00029 1.95123 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000924 0.001800 YES RMS Displacement 0.000298 0.001200 YES Predicted change in Energy=-1.919413D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.0935 -DE/DX = 0.0 ! ! R2 R(1,5) 2.0935 -DE/DX = 0.0 ! ! R3 R(1,6) 2.4895 -DE/DX = 0.0 ! ! R4 R(1,7) 2.4895 -DE/DX = 0.0 ! ! R5 R(2,3) 2.0935 -DE/DX = 0.0 ! ! R6 R(2,6) 2.4895 -DE/DX = 0.0 ! ! R7 R(2,7) 2.4895 -DE/DX = 0.0 ! ! R8 R(2,8) 2.0935 -DE/DX = 0.0 ! ! A1 A(4,1,5) 121.7769 -DE/DX = 0.0 ! ! A2 A(4,1,6) 109.8069 -DE/DX = 0.0 ! ! A3 A(4,1,7) 109.8069 -DE/DX = 0.0 ! ! A4 A(5,1,6) 109.8069 -DE/DX = 0.0 ! ! A5 A(5,1,7) 109.8069 -DE/DX = 0.0 ! ! A6 A(6,1,7) 91.7077 -DE/DX = 0.0 ! ! A7 A(3,2,6) 109.8069 -DE/DX = 0.0 ! ! A8 A(3,2,7) 109.8069 -DE/DX = 0.0 ! ! A9 A(3,2,8) 121.7769 -DE/DX = 0.0 ! ! A10 A(6,2,7) 91.7077 -DE/DX = 0.0 ! ! A11 A(6,2,8) 109.8069 -DE/DX = 0.0 ! ! A12 A(7,2,8) 109.8069 -DE/DX = 0.0 ! ! A13 A(1,6,2) 88.2923 -DE/DX = 0.0 ! ! A14 A(1,7,2) 88.2923 -DE/DX = 0.0 ! ! D1 D(4,1,6,2) -111.7807 -DE/DX = 0.0 ! ! D2 D(5,1,6,2) 111.7807 -DE/DX = 0.0 ! ! D3 D(7,1,6,2) 0.0 -DE/DX = 0.0 ! ! D4 D(4,1,7,2) 111.7807 -DE/DX = 0.0 ! ! D5 D(5,1,7,2) -111.7807 -DE/DX = 0.0 ! ! D6 D(6,1,7,2) 0.0 -DE/DX = 0.0 ! ! D7 D(3,2,6,1) 111.7807 -DE/DX = 0.0 ! ! D8 D(7,2,6,1) 0.0 -DE/DX = 0.0 ! ! D9 D(8,2,6,1) -111.7807 -DE/DX = 0.0 ! ! D10 D(3,2,7,1) -111.7807 -DE/DX = 0.0 ! ! D11 D(6,2,7,1) 0.0 -DE/DX = 0.0 ! ! D12 D(8,2,7,1) 111.7807 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.733919 0.000000 0.000000 2 13 0 1.733919 0.000000 0.000000 3 17 0 2.752409 1.828998 0.000000 4 17 0 -2.752409 1.828998 0.000000 5 17 0 -2.752409 -1.828998 0.000000 6 35 0 0.000000 0.000000 1.786385 7 35 0 0.000000 0.000000 -1.786385 8 17 0 2.752409 -1.828998 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.467839 0.000000 3 Cl 4.844829 2.093455 0.000000 4 Cl 2.093455 4.844829 5.504817 0.000000 5 Cl 2.093455 4.844829 6.609383 3.657995 0.000000 6 Br 2.489508 2.489508 3.756615 3.756615 3.756615 7 Br 2.489508 2.489508 3.756615 3.756615 3.756615 8 Cl 4.844829 2.093455 3.657995 6.609383 5.504817 6 7 8 6 Br 0.000000 7 Br 3.572770 0.000000 8 Cl 3.756615 3.756615 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.733919 0.000000 0.000000 2 13 0 1.733919 0.000000 0.000000 3 17 0 2.752409 1.828998 0.000000 4 17 0 -2.752409 1.828998 0.000000 5 17 0 -2.752409 -1.828998 0.000000 6 35 0 0.000000 0.000000 1.786385 7 35 0 0.000000 0.000000 -1.786385 8 17 0 2.752409 -1.828998 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201515 0.2990734 0.2928741 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (B3U) (B1U) (B3U) (AG) (B2G) (B2U) (B1G) (AG) (B2G) (B3U) (B1U) (B2U) (AG) (B1G) (B3U) (AG) (B1G) (B2U) (AG) (B3G) (B3U) (AU) (B3U) (B2G) (B1U) (B3G) (AG) (AU) (B2U) (B1G) (AG) (B1U) (B3U) (B2G) (B3G) (B2U) (B3U) (AG) (B1G) (B2U) (B2G) (B1U) (B3U) (B2U) (AG) (B1G) (B3U) (AU) (B2U) (B3G) (B1G) (B2G) (B1U) (AG) (B3U) (B2U) (B1G) (B1U) (B2G) (AU) (B3G) (AG) (B3U) (AG) (B3U) (B1G) (B2U) (B1U) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.53736-101.53736-101.53735-101.53734 -56.15908 Alpha occ. eigenvalues -- -56.15907 -9.47115 -9.47113 -9.47110 -9.47110 Alpha occ. eigenvalues -- -7.23078 -7.23078 -7.23076 -7.23076 -7.22607 Alpha occ. eigenvalues -- -7.22607 -7.22605 -7.22604 -7.22589 -7.22587 Alpha occ. eigenvalues -- -7.22586 -7.22586 -4.24816 -4.24815 -2.80226 Alpha occ. eigenvalues -- -2.80226 -2.80143 -2.80143 -2.79926 -2.79925 Alpha occ. eigenvalues -- -0.85441 -0.84202 -0.83148 -0.83136 -0.83024 Alpha occ. eigenvalues -- -0.82354 -0.49395 -0.48447 -0.43055 -0.42574 Alpha occ. eigenvalues -- -0.41811 -0.40560 -0.40316 -0.38046 -0.37059 Alpha occ. eigenvalues -- -0.36915 -0.35835 -0.35660 -0.35471 -0.34943 Alpha occ. eigenvalues -- -0.34691 -0.34241 -0.33788 -0.33501 Alpha virt. eigenvalues -- -0.06869 -0.06246 -0.03022 0.01467 0.01668 Alpha virt. eigenvalues -- 0.02754 0.02926 0.04715 0.08946 0.11975 Alpha virt. eigenvalues -- 0.13531 0.14951 0.16254 0.17932 0.18189 Alpha virt. eigenvalues -- 0.21433 0.32025 0.32839 0.32972 0.33801 Alpha virt. eigenvalues -- 0.34032 0.34115 0.34782 0.41242 0.43204 Alpha virt. eigenvalues -- 0.43430 0.43575 0.45090 0.45509 0.46123 Alpha virt. eigenvalues -- 0.48465 0.50132 0.50683 0.53935 0.55138 Alpha virt. eigenvalues -- 0.55992 0.57301 0.59707 0.60592 0.61064 Alpha virt. eigenvalues -- 0.61893 0.62567 0.62895 0.64003 0.67438 Alpha virt. eigenvalues -- 0.68132 0.68421 0.79568 0.84945 0.85001 Alpha virt. eigenvalues -- 0.85078 0.85219 0.85302 0.85403 0.85559 Alpha virt. eigenvalues -- 0.86534 0.89339 0.90279 0.91710 0.92667 Alpha virt. eigenvalues -- 0.94965 0.95383 0.98984 1.01979 1.20472 Alpha virt. eigenvalues -- 1.21263 1.27163 1.27691 19.05550 19.81320 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.303282 -0.036859 -0.004214 0.412296 0.412296 0.213320 2 Al -0.036859 11.303282 0.412296 -0.004214 -0.004214 0.213320 3 Cl -0.004214 0.412296 16.828102 0.000047 -0.000001 -0.017818 4 Cl 0.412296 -0.004214 0.000047 16.828102 -0.017283 -0.017818 5 Cl 0.412296 -0.004214 -0.000001 -0.017283 16.828102 -0.017818 6 Br 0.213320 0.213320 -0.017818 -0.017818 -0.017818 6.816149 7 Br 0.213320 0.213320 -0.017818 -0.017818 -0.017818 -0.047369 8 Cl -0.004214 0.412296 -0.017283 -0.000001 0.000047 -0.017818 7 8 1 Al 0.213320 -0.004214 2 Al 0.213320 0.412296 3 Cl -0.017818 -0.017283 4 Cl -0.017818 -0.000001 5 Cl -0.017818 0.000047 6 Br -0.047369 -0.017818 7 Br 6.816149 -0.017818 8 Cl -0.017818 16.828102 Mulliken charges: 1 1 Al 0.490774 2 Al 0.490774 3 Cl -0.183312 4 Cl -0.183312 5 Cl -0.183312 6 Br -0.124150 7 Br -0.124150 8 Cl -0.183312 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.490774 2 Al 0.490774 3 Cl -0.183312 4 Cl -0.183312 5 Cl -0.183312 6 Br -0.124150 7 Br -0.124150 8 Cl -0.183312 Electronic spatial extent (au): = 3339.0169 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= -115.6926 YY= -114.1686 ZZ= -104.1926 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3413 YY= -2.8173 ZZ= 7.1587 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 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= -2991.6572 YYYY= -1155.1613 ZZZZ= -708.5014 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -710.3081 XXZZ= -580.3626 YYZZ= -317.4866 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.499886506681D+02 E-N=-7.084651969644D+03 KE= 2.329845961391D+03 Symmetry AG KE= 6.165030918057D+02 Symmetry B1G KE= 4.348496201803D+02 Symmetry B2G KE= 6.651080274411D+01 Symmetry B3G KE= 4.698312774490D+01 Symmetry AU KE= 4.561552408466D+01 Symmetry B1U KE= 6.739556812793D+01 Symmetry B2U KE= 4.361650559442D+02 Symmetry B3U KE= 6.158231707595D+02 1\1\GINC-CX1-29-15-4\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\15-Dec-2014 \0\\# opt b3lyp/gen geom=connectivity integral=grid=ultrafine pseudo=r ead gfinput\\Al2Cl4Br2 optimisation5\\0,1\Al,-1.7339194718,0.,0.\Al,1. 7339194718,0.,0.\Cl,2.7524086956,1.82899757,0.\Cl,-2.7524086956,1.8289 9757,0.\Cl,-2.7524086956,-1.82899757,0.\Br,0.,0.,1.7863850374\Br,0.,0. ,-1.7863850374\Cl,2.7524086956,-1.82899757,0.\\Version=ES64L-G09RevD.0 1\State=1-AG\HF=-2352.4063254\RMSD=3.276e-09\RMSF=2.187e-05\Dipole=0., 0.,0.\Quadrupole=-3.2276802,-2.0946075,5.3222878,0.,0.,0.\PG=D02H [C2( Al1.Al1),C2"(Br1.Br1),SG"(Cl4)]\\@ NEVER LOSE YOUR IGNORANCE, IT CAN'T BE REPLACED. -- ANDY CAPP Job cpu time: 0 days 0 hours 3 minutes 9.9 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Mon Dec 15 13:58:37 2014.