Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/81056/Gau-13959.inp" -scrdir="/home/scan-user-1/run/81056/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 13960. 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 20-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5458633.cx1b/rwf ----------------------------------------------------- # opt b3lyp/gen geom=connectivity pseudo=read gfinput ----------------------------------------------------- 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 A Optimisation C2h sym -------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl 0. 0. -1.09121 Cl 0. 0. 1.09121 Cl -2.12801 1.40645 0. Cl 2.12801 -1.40645 0. Br -0.61329 -2.62099 0. Br 0.61329 2.62099 0. Al 0.41279 -1.01002 0. Al -0.41279 1.01002 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.5431 estimate D2E/DX2 ! ! R2 R(1,8) 1.5431 estimate D2E/DX2 ! ! R3 R(2,7) 1.5431 estimate D2E/DX2 ! ! R4 R(2,8) 1.5431 estimate D2E/DX2 ! ! R5 R(3,8) 1.7604 estimate D2E/DX2 ! ! R6 R(4,7) 1.7604 estimate D2E/DX2 ! ! R7 R(5,7) 1.91 estimate D2E/DX2 ! ! R8 R(6,8) 1.91 estimate D2E/DX2 ! ! A1 A(7,1,8) 89.9949 estimate D2E/DX2 ! ! A2 A(7,2,8) 89.9949 estimate D2E/DX2 ! ! A3 A(1,7,2) 90.0051 estimate D2E/DX2 ! ! A4 A(1,7,4) 114.0807 estimate D2E/DX2 ! ! A5 A(1,7,5) 114.101 estimate D2E/DX2 ! ! A6 A(2,7,4) 114.0807 estimate D2E/DX2 ! ! A7 A(2,7,5) 114.101 estimate D2E/DX2 ! ! A8 A(4,7,5) 109.4803 estimate D2E/DX2 ! ! A9 A(1,8,2) 90.0051 estimate D2E/DX2 ! ! A10 A(1,8,3) 114.0807 estimate D2E/DX2 ! ! A11 A(1,8,6) 114.101 estimate D2E/DX2 ! ! A12 A(2,8,3) 114.0807 estimate D2E/DX2 ! ! A13 A(2,8,6) 114.101 estimate D2E/DX2 ! ! A14 A(3,8,6) 109.4803 estimate D2E/DX2 ! ! D1 D(8,1,7,2) 0.0 estimate D2E/DX2 ! ! D2 D(8,1,7,4) -116.5486 estimate D2E/DX2 ! ! D3 D(8,1,7,5) 116.5758 estimate D2E/DX2 ! ! D4 D(7,1,8,2) 0.0 estimate D2E/DX2 ! ! D5 D(7,1,8,3) -116.5486 estimate D2E/DX2 ! ! D6 D(7,1,8,6) 116.5758 estimate D2E/DX2 ! ! D7 D(8,2,7,1) 0.0 estimate D2E/DX2 ! ! D8 D(8,2,7,4) 116.5486 estimate D2E/DX2 ! ! D9 D(8,2,7,5) -116.5758 estimate D2E/DX2 ! ! D10 D(7,2,8,1) 0.0 estimate D2E/DX2 ! ! D11 D(7,2,8,3) 116.5486 estimate D2E/DX2 ! ! D12 D(7,2,8,6) -116.5758 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 17 0 0.000000 0.000000 -1.091212 2 17 0 0.000000 0.000000 1.091212 3 17 0 -2.128010 1.406449 0.000000 4 17 0 2.128010 -1.406449 0.000000 5 35 0 -0.613292 -2.620995 0.000000 6 35 0 0.613292 2.620995 0.000000 7 13 0 0.412792 -1.010016 0.000000 8 13 0 -0.412792 1.010016 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 2.182423 0.000000 3 Cl 2.774395 2.774395 0.000000 4 Cl 2.774395 2.774395 5.101578 0.000000 5 Br 2.904562 2.904562 4.302868 2.998309 0.000000 6 Br 2.904562 2.904562 2.998309 4.302868 5.383582 7 Al 1.543137 1.543137 3.506419 1.760435 1.910000 8 Al 1.543137 1.543137 1.760435 3.506419 3.636542 6 7 8 6 Br 0.000000 7 Al 3.636542 0.000000 8 Al 1.910000 2.182228 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 17 0 0.000000 0.000000 1.091212 2 17 0 0.000000 0.000000 -1.091212 3 17 0 -2.392483 -0.884617 0.000000 4 17 0 2.392483 0.884617 0.000000 5 35 0 0.000000 2.691791 0.000000 6 35 0 0.000000 -2.691791 0.000000 7 13 0 0.632055 0.889402 0.000000 8 13 0 -0.632055 -0.889402 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0798455 0.3711970 0.3039070 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 17 No pseudopotential on this center. 2 17 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 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 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 13 No pseudopotential on this center. 8 13 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 0.2518010000D+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 **** 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 0.2518010000D+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 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 **** 6 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.1398310000D+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 **** 8 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 **** 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 1103.9573825183 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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= 720 LenP2D= 4690. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 9.98D-04 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) (AU) (AG) (BU) (BU) (AG) (AG) (AU) (AG) (BU) (BU) (BG) (AG) (AU) (BU) (BG) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (BG) (AG) (BU) (AU) (AG) (AG) (BU) (AU) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (AG) (BU) (BU) (AU) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BG) (AG) (BU) (BU) (AU) (BG) (AG) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (AU) (BU) (AG) (BG) (BG) (AU) (BU) (AG) (AG) (BU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) (BG) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AU) (BG) (AG) (AG) (BU) (AU) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=37730512. 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) = -2350.88033547 A.U. after 13 cycles NFock= 13 Conv=0.21D-08 -V/T= 2.0042 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (BU) (BU) (AG) (AG) (AU) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AG) (AG) (AU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (BG) (BG) (AG) (AU) (BU) (AG) (AU) (AG) (BU) (BG) (BU) (AU) (BG) (AG) (BU) Virtual (AG) (AG) (BU) (BU) (AU) (BG) (AG) (AU) (BU) (BU) (AG) (AG) (AG) (AU) (BU) (BG) (BU) (AU) (AG) (BG) (BG) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AU) (AG) (BU) (BU) (BG) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (AU) (BU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AU) (AG) (BG) (AG) (BU) (AU) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.55417-101.55414-101.50409-101.50407 -56.03559 Alpha occ. eigenvalues -- -56.03554 -9.54476 -9.54468 -9.44927 -9.44923 Alpha occ. eigenvalues -- -7.29810 -7.29799 -7.29768 -7.29767 -7.29176 Alpha occ. eigenvalues -- -7.29171 -7.20700 -7.20700 -7.20375 -7.20374 Alpha occ. eigenvalues -- -7.20338 -7.20338 -4.22572 -4.22467 -2.78609 Alpha occ. eigenvalues -- -2.77857 -2.77808 -2.77764 -2.76435 -2.76366 Alpha occ. eigenvalues -- -1.13058 -0.97323 -0.87176 -0.85553 -0.80254 Alpha occ. eigenvalues -- -0.79074 -0.62277 -0.60429 -0.59100 -0.57052 Alpha occ. eigenvalues -- -0.48700 -0.43911 -0.41543 -0.41486 -0.39538 Alpha occ. eigenvalues -- -0.37482 -0.37184 -0.36422 -0.34623 -0.34275 Alpha occ. eigenvalues -- -0.33171 -0.30720 -0.30170 -0.29849 Alpha virt. eigenvalues -- 0.02688 0.04937 0.05339 0.05873 0.06536 Alpha virt. eigenvalues -- 0.08352 0.09529 0.10904 0.10992 0.12119 Alpha virt. eigenvalues -- 0.12663 0.19310 0.21079 0.21174 0.23039 Alpha virt. eigenvalues -- 0.24654 0.26770 0.27257 0.27353 0.29187 Alpha virt. eigenvalues -- 0.29844 0.30046 0.32487 0.33832 0.34811 Alpha virt. eigenvalues -- 0.45265 0.46336 0.48418 0.49854 0.50677 Alpha virt. eigenvalues -- 0.50965 0.53770 0.53842 0.54634 0.61367 Alpha virt. eigenvalues -- 0.61665 0.63160 0.64035 0.65597 0.69149 Alpha virt. eigenvalues -- 0.70482 0.71596 0.71754 0.75758 0.83040 Alpha virt. eigenvalues -- 0.83417 0.85991 0.87082 0.88968 0.91518 Alpha virt. eigenvalues -- 0.93946 0.94337 0.96648 0.98510 1.05802 Alpha virt. eigenvalues -- 1.08799 1.15509 1.15908 1.18857 1.28728 Alpha virt. eigenvalues -- 1.31608 1.37074 1.44945 1.47620 1.50858 Alpha virt. eigenvalues -- 1.61738 1.82617 1.88812 19.64062 19.89573 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.066568 -0.224401 -0.065865 -0.065865 -0.062755 -0.062755 2 Cl -0.224401 16.066568 -0.065865 -0.065865 -0.062755 -0.062755 3 Cl -0.065865 -0.065865 16.630193 -0.000535 -0.000495 -0.088419 4 Cl -0.065865 -0.065865 -0.000535 16.630193 -0.088419 -0.000495 5 Br -0.062755 -0.062755 -0.000495 -0.088419 6.512561 -0.000615 6 Br -0.062755 -0.062755 -0.088419 -0.000495 -0.000615 6.512561 7 Al 0.334153 0.334153 0.004571 0.532286 0.566570 0.044308 8 Al 0.334153 0.334153 0.532286 0.004571 0.044308 0.566570 7 8 1 Cl 0.334153 0.334153 2 Cl 0.334153 0.334153 3 Cl 0.004571 0.532286 4 Cl 0.532286 0.004571 5 Br 0.566570 0.044308 6 Br 0.044308 0.566570 7 Al 12.456393 -0.379933 8 Al -0.379933 12.456393 Mulliken charges: 1 1 Cl 0.746768 2 Cl 0.746768 3 Cl 0.054129 4 Cl 0.054129 5 Br 0.091601 6 Br 0.091601 7 Al -0.892499 8 Al -0.892499 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.746768 2 Cl 0.746768 3 Cl 0.054129 4 Cl 0.054129 5 Br 0.091601 6 Br 0.091601 7 Al -0.892499 8 Al -0.892499 Electronic spatial extent (au): = 1640.9115 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= -107.4683 YY= -112.6692 ZZ= -93.9959 XY= -2.0984 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.7571 YY= -7.9581 ZZ= 10.7152 XY= -2.0984 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= -1073.9878 YYYY= -1750.9300 ZZZZ= -275.1704 XXXY= -208.2709 XXXZ= 0.0000 YYYX= -201.8612 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -459.0676 XXZZ= -219.0400 YYZZ= -325.4278 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -63.3941 N-N= 1.103957382518D+03 E-N=-7.798008203606D+03 KE= 2.341062692187D+03 Symmetry AG KE= 1.010012739928D+03 Symmetry BG KE= 1.600844580088D+02 Symmetry AU KE= 4.387600359518D+02 Symmetry BU KE= 7.322054582980D+02 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 720 LenP2D= 4690. 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 17 0.000000000 0.000000000 -1.130029852 2 17 0.000000000 0.000000000 1.130029852 3 17 -0.273416611 0.059449541 0.000000000 4 17 0.273416611 -0.059449541 0.000000000 5 35 -0.136048233 -0.208553106 0.000000000 6 35 0.136048233 0.208553106 0.000000000 7 13 0.255920811 -0.696679151 0.000000000 8 13 -0.255920811 0.696679151 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 1.130029852 RMS 0.404981397 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.767848158 RMS 0.278972697 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 --- 0.10120 0.15434 0.18386 0.18386 0.18388 Eigenvalues --- 0.18388 0.19048 0.19420 0.19937 0.25000 Eigenvalues --- 0.30459 0.30459 0.86944 0.86944 2.21100 Eigenvalues --- 2.34892 2.84248 2.84248 RFO step: Lambda=-8.45233255D-01 EMin= 1.01197091D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.525 Iteration 1 RMS(Cart)= 0.05543848 RMS(Int)= 0.00025773 Iteration 2 RMS(Cart)= 0.00039513 RMS(Int)= 0.00001097 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001097 ClnCor: largest displacement from symmetrization is 4.75D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91611 0.76785 0.00000 0.10935 0.10935 3.02546 R2 2.91611 0.76785 0.00000 0.10935 0.10935 3.02546 R3 2.91611 0.76785 0.00000 0.10935 0.10935 3.02546 R4 2.91611 0.76785 0.00000 0.10935 0.10935 3.02546 R5 3.32674 0.27977 0.00000 0.08569 0.08569 3.41243 R6 3.32674 0.27977 0.00000 0.08569 0.08569 3.41243 R7 3.60938 0.24901 0.00000 0.11374 0.11374 3.72311 R8 3.60938 0.24901 0.00000 0.11374 0.11374 3.72311 A1 1.57071 -0.03867 0.00000 -0.01865 -0.01866 1.55205 A2 1.57071 -0.03867 0.00000 -0.01865 -0.01866 1.55205 A3 1.57089 0.03867 0.00000 0.01865 0.01866 1.58955 A4 1.99108 -0.01089 0.00000 -0.00517 -0.00517 1.98591 A5 1.99144 -0.01032 0.00000 -0.00487 -0.00487 1.98656 A6 1.99108 -0.01089 0.00000 -0.00517 -0.00517 1.98591 A7 1.99144 -0.01032 0.00000 -0.00487 -0.00487 1.98656 A8 1.91079 0.00621 0.00000 0.00270 0.00267 1.91346 A9 1.57089 0.03867 0.00000 0.01865 0.01866 1.58955 A10 1.99108 -0.01089 0.00000 -0.00517 -0.00517 1.98591 A11 1.99144 -0.01032 0.00000 -0.00487 -0.00487 1.98656 A12 1.99108 -0.01089 0.00000 -0.00517 -0.00517 1.98591 A13 1.99144 -0.01032 0.00000 -0.00487 -0.00487 1.98656 A14 1.91079 0.00621 0.00000 0.00270 0.00267 1.91346 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.03416 -0.00471 0.00000 -0.00238 -0.00236 -2.03652 D3 2.03463 0.00549 0.00000 0.00279 0.00277 2.03741 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.03416 -0.00471 0.00000 -0.00238 -0.00236 -2.03652 D6 2.03463 0.00549 0.00000 0.00279 0.00277 2.03741 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.03416 0.00471 0.00000 0.00238 0.00236 2.03652 D9 -2.03463 -0.00549 0.00000 -0.00279 -0.00277 -2.03741 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.03416 0.00471 0.00000 0.00238 0.00236 2.03652 D12 -2.03463 -0.00549 0.00000 -0.00279 -0.00277 -2.03741 Item Value Threshold Converged? Maximum Force 0.767848 0.000450 NO RMS Force 0.278973 0.000300 NO Maximum Displacement 0.147391 0.001800 NO RMS Displacement 0.055251 0.001200 NO Predicted change in Energy=-3.653990D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 -1.142645 2 17 0 0.000000 0.000000 1.142645 3 17 0 -2.185063 1.440774 0.000000 4 17 0 2.185063 -1.440774 0.000000 5 35 0 -0.634538 -2.698990 0.000000 6 35 0 0.634538 2.698990 0.000000 7 13 0 0.424811 -1.037842 0.000000 8 13 0 -0.424811 1.037842 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 2.285290 0.000000 3 Cl 2.855865 2.855865 0.000000 4 Cl 2.855865 2.855865 5.234627 0.000000 5 Br 2.998804 2.998804 4.420608 3.087597 0.000000 6 Br 2.998804 2.998804 3.087597 4.420608 5.545156 7 Al 1.601005 1.601005 3.599302 1.805780 1.970186 8 Al 1.601005 1.601005 1.805780 3.599302 3.742713 6 7 8 6 Br 0.000000 7 Al 3.742713 0.000000 8 Al 1.970186 2.242837 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 17 0 0.000000 0.000000 1.142645 2 17 0 0.000000 0.000000 -1.142645 3 17 0 -2.456807 -0.902456 0.000000 4 17 0 2.456807 0.902456 0.000000 5 35 0 0.000000 2.772578 0.000000 6 35 0 0.000000 -2.772578 0.000000 7 13 0 0.651058 0.913073 0.000000 8 13 0 -0.651058 -0.913073 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0152511 0.3497145 0.2871016 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 1069.4772604650 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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= 712 LenP2D= 4617. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.09D-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 0.000342 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (BU) (AG) (AG) (AU) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AG) (AG) (AU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (BG) (BG) (AG) (AU) (BU) (AG) (AU) (AG) (BU) (BG) (BU) (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) 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=37730512. 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) = -2351.27386633 A.U. after 13 cycles NFock= 13 Conv=0.89D-08 -V/T= 2.0052 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 712 LenP2D= 4617. 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 17 0.000000000 0.000000000 -0.891801708 2 17 0.000000000 0.000000000 0.891801708 3 17 -0.213254436 0.045254608 0.000000000 4 17 0.213254436 -0.045254608 0.000000000 5 35 -0.101908239 -0.154112471 0.000000000 6 35 0.101908239 0.154112471 0.000000000 7 13 0.199642982 -0.560334516 0.000000000 8 13 -0.199642982 0.560334516 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.891801708 RMS 0.320260799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.605735678 RMS 0.219224642 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= -3.94D-01 DEPred=-3.65D-01 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0027D-01 Trust test= 1.08D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10066926 RMS(Int)= 0.00917921 Iteration 2 RMS(Cart)= 0.00957477 RMS(Int)= 0.00006535 Iteration 3 RMS(Cart)= 0.00000664 RMS(Int)= 0.00006512 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006512 ClnCor: largest displacement from symmetrization is 3.11D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.02546 0.60574 0.21871 0.00000 0.21871 3.24417 R2 3.02546 0.60574 0.21871 0.00000 0.21871 3.24417 R3 3.02546 0.60574 0.21871 0.00000 0.21871 3.24417 R4 3.02546 0.60574 0.21871 0.00000 0.21871 3.24417 R5 3.41243 0.21796 0.17138 0.00000 0.17138 3.58381 R6 3.41243 0.21796 0.17138 0.00000 0.17138 3.58381 R7 3.72311 0.18475 0.22747 0.00000 0.22747 3.95058 R8 3.72311 0.18475 0.22747 0.00000 0.22747 3.95058 A1 1.55205 -0.02503 -0.03732 0.00000 -0.03736 1.51468 A2 1.55205 -0.02503 -0.03732 0.00000 -0.03736 1.51468 A3 1.58955 0.02503 0.03732 0.00000 0.03736 1.62691 A4 1.98591 -0.00756 -0.01034 0.00000 -0.01033 1.97558 A5 1.98656 -0.00753 -0.00975 0.00000 -0.00975 1.97681 A6 1.98591 -0.00756 -0.01034 0.00000 -0.01033 1.97558 A7 1.98656 -0.00753 -0.00975 0.00000 -0.00975 1.97681 A8 1.91346 0.00614 0.00534 0.00000 0.00517 1.91864 A9 1.58955 0.02503 0.03732 0.00000 0.03736 1.62691 A10 1.98591 -0.00756 -0.01034 0.00000 -0.01033 1.97558 A11 1.98656 -0.00753 -0.00975 0.00000 -0.00975 1.97681 A12 1.98591 -0.00756 -0.01034 0.00000 -0.01033 1.97558 A13 1.98656 -0.00753 -0.00975 0.00000 -0.00975 1.97681 A14 1.91346 0.00614 0.00534 0.00000 0.00517 1.91864 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.03652 -0.00229 -0.00472 0.00000 -0.00462 -2.04114 D3 2.03741 0.00235 0.00555 0.00000 0.00546 2.04286 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.03652 -0.00229 -0.00472 0.00000 -0.00462 -2.04114 D6 2.03741 0.00235 0.00555 0.00000 0.00546 2.04286 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.03652 0.00229 0.00472 0.00000 0.00462 2.04114 D9 -2.03741 -0.00235 -0.00555 0.00000 -0.00546 -2.04286 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.03652 0.00229 0.00472 0.00000 0.00462 2.04114 D12 -2.03741 -0.00235 -0.00555 0.00000 -0.00546 -2.04286 Item Value Threshold Converged? Maximum Force 0.605736 0.000450 NO RMS Force 0.219225 0.000300 NO Maximum Displacement 0.289973 0.001800 NO RMS Displacement 0.109380 0.001200 NO Predicted change in Energy=-4.985452D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 -1.247495 2 17 0 0.000000 0.000000 1.247495 3 17 0 -2.298217 1.506696 0.000000 4 17 0 2.298217 -1.506696 0.000000 5 35 0 -0.678171 -2.852437 0.000000 6 35 0 0.678171 2.852437 0.000000 7 13 0 0.447856 -1.091046 0.000000 8 13 0 -0.447856 1.091046 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 2.494991 0.000000 3 Cl 3.017976 3.017976 0.000000 4 Cl 3.017976 3.017976 5.496157 0.000000 5 Br 3.186308 3.186308 4.650440 3.266482 0.000000 6 Br 3.186308 3.186308 3.266482 4.650440 5.863895 7 Al 1.716741 1.716741 3.780103 1.896471 2.090559 8 Al 1.716741 1.716741 1.896471 3.780103 3.950203 6 7 8 6 Br 0.000000 7 Al 3.950203 0.000000 8 Al 2.090559 2.358776 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 17 0 0.000000 0.000000 1.247495 2 17 0 0.000000 0.000000 -1.247495 3 17 0 -2.584398 -0.934250 0.000000 4 17 0 2.584398 0.934250 0.000000 5 35 0 0.000000 2.931947 0.000000 6 35 0 0.000000 -2.931947 0.000000 7 13 0 0.688074 0.957867 0.000000 8 13 0 -0.688074 -0.957867 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9018652 0.3124738 0.2578413 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 1006.9912553422 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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= 710 LenP2D= 4544. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.30D-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 0.000813 Ang= 0.09 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (BU) (AG) (AG) (AU) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (BU) (AG) (AG) (AU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (BG) (BG) (AG) (AU) (BU) (AG) (AU) (AG) (BU) (BG) (BU) (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) 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=37730512. 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) = -2351.81470134 A.U. after 13 cycles NFock= 13 Conv=0.35D-08 -V/T= 2.0069 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 710 LenP2D= 4544. 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 17 0.000000000 0.000000000 -0.542940945 2 17 0.000000000 0.000000000 0.542940945 3 17 -0.120979539 0.023708522 0.000000000 4 17 0.120979539 -0.023708522 0.000000000 5 35 -0.052260013 -0.075258136 0.000000000 6 35 0.052260013 0.075258136 0.000000000 7 13 0.123400911 -0.366552771 0.000000000 8 13 -0.123400911 0.366552771 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.542940945 RMS 0.197477135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.370253563 RMS 0.132372713 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.200 exceeds DXMaxT= 0.505 scaled by 0.841 Quartic linear search produced a step of 1.68177. Iteration 1 RMS(Cart)= 0.09836267 RMS(Int)= 0.07537664 Iteration 2 RMS(Cart)= 0.08529436 RMS(Int)= 0.00020324 Iteration 3 RMS(Cart)= 0.00010037 RMS(Int)= 0.00019147 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00019147 ClnCor: largest displacement from symmetrization is 1.96D-08 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.24417 0.37025 0.36782 0.00000 0.36782 3.61199 R2 3.24417 0.37025 0.36782 0.00000 0.36782 3.61199 R3 3.24417 0.37025 0.36782 0.00000 0.36782 3.61199 R4 3.24417 0.37025 0.36782 0.00000 0.36782 3.61199 R5 3.58381 0.12322 0.28822 0.00000 0.28822 3.87203 R6 3.58381 0.12322 0.28822 0.00000 0.28822 3.87203 R7 3.95058 0.09157 0.38255 0.00000 0.38255 4.33314 R8 3.95058 0.09157 0.38255 0.00000 0.38255 4.33314 A1 1.51468 -0.00499 -0.06284 0.00000 -0.06295 1.45173 A2 1.51468 -0.00499 -0.06284 0.00000 -0.06295 1.45173 A3 1.62691 0.00499 0.06284 0.00000 0.06295 1.68986 A4 1.97558 -0.00278 -0.01737 0.00000 -0.01733 1.95826 A5 1.97681 -0.00332 -0.01640 0.00000 -0.01641 1.96040 A6 1.97558 -0.00278 -0.01737 0.00000 -0.01733 1.95826 A7 1.97681 -0.00332 -0.01640 0.00000 -0.01641 1.96040 A8 1.91864 0.00626 0.00870 0.00000 0.00821 1.92684 A9 1.62691 0.00499 0.06284 0.00000 0.06295 1.68986 A10 1.97558 -0.00278 -0.01737 0.00000 -0.01733 1.95826 A11 1.97681 -0.00332 -0.01640 0.00000 -0.01641 1.96040 A12 1.97558 -0.00278 -0.01737 0.00000 -0.01733 1.95826 A13 1.97681 -0.00332 -0.01640 0.00000 -0.01641 1.96040 A14 1.91864 0.00626 0.00870 0.00000 0.00821 1.92684 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.04114 0.00136 -0.00776 0.00000 -0.00745 -2.04859 D3 2.04286 -0.00211 0.00918 0.00000 0.00890 2.05176 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.04114 0.00136 -0.00776 0.00000 -0.00745 -2.04859 D6 2.04286 -0.00211 0.00918 0.00000 0.00890 2.05176 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.04114 -0.00136 0.00776 0.00000 0.00745 2.04859 D9 -2.04286 0.00211 -0.00918 0.00000 -0.00890 -2.05176 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.04114 -0.00136 0.00776 0.00000 0.00745 2.04859 D12 -2.04286 0.00211 -0.00918 0.00000 -0.00890 -2.05176 Item Value Threshold Converged? Maximum Force 0.370254 0.000450 NO RMS Force 0.132373 0.000300 NO Maximum Displacement 0.472953 0.001800 NO RMS Displacement 0.180614 0.001200 NO Predicted change in Energy=-2.853113D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 -1.429569 2 17 0 0.000000 0.000000 1.429569 3 17 0 -2.485528 1.609277 0.000000 4 17 0 2.485528 -1.609277 0.000000 5 35 0 -0.755038 -3.102714 0.000000 6 35 0 0.755038 3.102714 0.000000 7 13 0 0.483523 -1.172996 0.000000 8 13 0 -0.483523 1.172996 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 2.859138 0.000000 3 Cl 3.288052 3.288052 0.000000 4 Cl 3.288052 3.288052 5.922034 0.000000 5 Br 3.498654 3.498654 5.019706 3.568139 0.000000 6 Br 3.498654 3.498654 3.568139 5.019706 6.386521 7 Al 1.911382 1.911382 4.068944 2.048991 2.292999 8 Al 1.911382 1.911382 2.048991 4.068944 4.284322 6 7 8 6 Br 0.000000 7 Al 4.284322 0.000000 8 Al 2.292999 2.537490 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 17 0 0.000000 0.000000 1.429569 2 17 0 0.000000 0.000000 -1.429569 3 17 0 -2.795558 -0.975949 0.000000 4 17 0 2.795558 0.975949 0.000000 5 35 0 0.000000 3.193261 0.000000 6 35 0 0.000000 -3.193261 0.000000 7 13 0 0.747164 1.025407 0.000000 8 13 0 -0.747164 -1.025407 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7489862 0.2631350 0.2188262 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 917.9030281763 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= 706 LenP2D= 4418. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.83D-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 0.001703 Ang= 0.20 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (BU) (AG) (AG) (AU) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (AU) (BG) (BU) (BU) (AG) (AG) (AU) (BU) (AG) (BU) (AG) (AG) (BU) (BG) (BU) (BG) (AU) (AG) (BU) (AG) (AU) (BU) (AG) (BG) (BU) (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) 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=37730512. 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) = -2352.24617320 A.U. after 13 cycles NFock= 13 Conv=0.96D-08 -V/T= 2.0086 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 706 LenP2D= 4418. 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 17 0.000000000 0.000000000 -0.208741586 2 17 0.000000000 0.000000000 0.208741586 3 17 -0.024978414 0.001837359 0.000000000 4 17 0.024978414 -0.001837359 0.000000000 5 35 -0.005255859 -0.001370822 0.000000000 6 35 0.005255859 0.001370822 0.000000000 7 13 0.061340075 -0.190529289 0.000000000 8 13 -0.061340075 0.190529289 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.208741586 RMS 0.083812223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.147761453 RMS 0.051375499 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.018 exceeds DXMaxT= 0.505 scaled by 0.500 Quartic linear search produced a step of 0.99998. Iteration 1 RMS(Cart)= 0.09604670 RMS(Int)= 0.07539195 Iteration 2 RMS(Cart)= 0.08422573 RMS(Int)= 0.00023979 Iteration 3 RMS(Cart)= 0.00009283 RMS(Int)= 0.00023306 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00023306 ClnCor: largest displacement from symmetrization is 1.34D-08 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.61199 0.14776 0.36781 0.00000 0.36781 3.97980 R2 3.61199 0.14776 0.36781 0.00000 0.36781 3.97980 R3 3.61199 0.14776 0.36781 0.00000 0.36781 3.97980 R4 3.61199 0.14776 0.36781 0.00000 0.36781 3.97980 R5 3.87203 0.02479 0.28822 0.00000 0.28822 4.16025 R6 3.87203 0.02479 0.28822 0.00000 0.28822 4.16025 R7 4.33314 0.00400 0.38255 0.00000 0.38255 4.71569 R8 4.33314 0.00400 0.38255 0.00000 0.38255 4.71569 A1 1.45173 0.01413 -0.06295 0.00000 -0.06308 1.38865 A2 1.45173 0.01413 -0.06295 0.00000 -0.06308 1.38865 A3 1.68986 -0.01413 0.06295 0.00000 0.06308 1.75294 A4 1.95826 0.00160 -0.01733 0.00000 -0.01727 1.94099 A5 1.96040 0.00096 -0.01641 0.00000 -0.01643 1.94397 A6 1.95826 0.00160 -0.01733 0.00000 -0.01727 1.94099 A7 1.96040 0.00096 -0.01641 0.00000 -0.01643 1.94397 A8 1.92684 0.00672 0.00821 0.00000 0.00760 1.93444 A9 1.68986 -0.01413 0.06295 0.00000 0.06308 1.75294 A10 1.95826 0.00160 -0.01733 0.00000 -0.01727 1.94099 A11 1.96040 0.00096 -0.01641 0.00000 -0.01643 1.94397 A12 1.95826 0.00160 -0.01733 0.00000 -0.01727 1.94099 A13 1.96040 0.00096 -0.01641 0.00000 -0.01643 1.94397 A14 1.92684 0.00672 0.00821 0.00000 0.00760 1.93444 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.04859 0.00500 -0.00745 0.00000 -0.00707 -2.05566 D3 2.05176 -0.00600 0.00890 0.00000 0.00857 2.06033 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.04859 0.00500 -0.00745 0.00000 -0.00707 -2.05566 D6 2.05176 -0.00600 0.00890 0.00000 0.00857 2.06033 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.04859 -0.00500 0.00745 0.00000 0.00707 2.05566 D9 -2.05176 0.00600 -0.00890 0.00000 -0.00857 -2.06033 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.04859 -0.00500 0.00745 0.00000 0.00707 2.05566 D12 -2.05176 0.00600 -0.00890 0.00000 -0.00857 -2.06033 Item Value Threshold Converged? Maximum Force 0.147761 0.000450 NO RMS Force 0.051375 0.000300 NO Maximum Displacement 0.454171 0.001800 NO RMS Displacement 0.176519 0.001200 NO Predicted change in Energy=-2.406166D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 -1.618443 2 17 0 0.000000 0.000000 1.618443 3 17 0 -2.668998 1.701145 0.000000 4 17 0 2.668998 -1.701145 0.000000 5 35 0 -0.836142 -3.343051 0.000000 6 35 0 0.836142 3.343051 0.000000 7 13 0 0.515222 -1.245193 0.000000 8 13 0 -0.515222 1.245193 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.236886 0.000000 3 Cl 3.554828 3.554828 0.000000 4 Cl 3.554828 3.554828 6.330070 0.000000 5 Br 3.807162 3.807162 5.366868 3.870641 0.000000 6 Br 3.807162 3.807162 3.870641 5.366868 6.892060 7 Al 2.106020 2.106020 4.338222 2.201509 2.495434 8 Al 2.106020 2.106020 2.201509 4.338222 4.599454 6 7 8 6 Br 0.000000 7 Al 4.599454 0.000000 8 Al 2.495434 2.695152 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 17 0 0.000000 0.000000 1.618443 2 17 0 0.000000 0.000000 -1.618443 3 17 0 -3.002004 -1.002705 0.000000 4 17 0 3.002004 1.002705 0.000000 5 35 0 0.000000 3.446030 0.000000 6 35 0 0.000000 -3.446030 0.000000 7 13 0 0.801959 1.082969 0.000000 8 13 0 -0.801959 -1.082969 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6312996 0.2257398 0.1890736 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 844.4163879189 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= 702 LenP2D= 4263. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 2.76D-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= 0.999998 0.000000 0.000000 0.002051 Ang= 0.24 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (BU) (AG) (AG) (AU) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (AU) (AG) (BG) (BU) (BU) (AG) (AG) (AU) (BU) (AG) (BU) (AG) (AG) (BU) (BG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (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) 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=37730512. 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) = -2352.35522113 A.U. after 14 cycles NFock= 14 Conv=0.22D-08 -V/T= 2.0095 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4263. 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 17 0.000000000 0.000000000 -0.048983759 2 17 0.000000000 0.000000000 0.048983759 3 17 0.025374289 -0.009074760 0.000000000 4 17 -0.025374289 0.009074760 0.000000000 5 35 0.016015166 0.031341433 0.000000000 6 35 -0.016015166 -0.031341433 0.000000000 7 13 0.039260176 -0.110973693 0.000000000 8 13 -0.039260176 0.110973693 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.110973693 RMS 0.038966767 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043337565 RMS 0.020417026 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.10120 0.14430 0.18309 0.18743 0.19137 Eigenvalues --- 0.19450 0.19765 0.19765 0.19782 0.19782 Eigenvalues --- 0.25180 0.30459 0.44144 0.86944 1.07684 Eigenvalues --- 2.33251 2.63380 2.84248 RFO step: Lambda=-2.34008772D-02 EMin= 1.01197091D-01 Quartic linear search produced a step of 0.11345. Iteration 1 RMS(Cart)= 0.05532929 RMS(Int)= 0.00144842 Iteration 2 RMS(Cart)= 0.00158985 RMS(Int)= 0.00042600 Iteration 3 RMS(Cart)= 0.00000156 RMS(Int)= 0.00042600 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042600 ClnCor: largest displacement from symmetrization is 3.47D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97980 0.04334 0.04173 0.03334 0.07507 4.05487 R2 3.97980 0.04334 0.04173 0.03334 0.07507 4.05487 R3 3.97980 0.04334 0.04173 0.03334 0.07507 4.05487 R4 3.97980 0.04334 0.04173 0.03334 0.07507 4.05487 R5 4.16025 -0.02671 0.03270 -0.01732 0.01538 4.17563 R6 4.16025 -0.02671 0.03270 -0.01732 0.01538 4.17563 R7 4.71569 -0.03502 0.04340 -0.08917 -0.04577 4.66992 R8 4.71569 -0.03502 0.04340 -0.08917 -0.04577 4.66992 A1 1.38865 0.02332 -0.00716 0.08906 0.08229 1.47095 A2 1.38865 0.02332 -0.00716 0.08906 0.08229 1.47095 A3 1.75294 -0.02332 0.00716 -0.08906 -0.08229 1.67064 A4 1.94099 0.00363 -0.00196 0.00986 0.00721 1.94820 A5 1.94397 0.00329 -0.00186 0.00789 0.00521 1.94918 A6 1.94099 0.00363 -0.00196 0.00986 0.00721 1.94820 A7 1.94397 0.00329 -0.00186 0.00789 0.00521 1.94918 A8 1.93444 0.00707 0.00086 0.04235 0.04261 1.97705 A9 1.75294 -0.02332 0.00716 -0.08906 -0.08229 1.67064 A10 1.94099 0.00363 -0.00196 0.00986 0.00721 1.94820 A11 1.94397 0.00329 -0.00186 0.00789 0.00521 1.94918 A12 1.94099 0.00363 -0.00196 0.00986 0.00721 1.94820 A13 1.94397 0.00329 -0.00186 0.00789 0.00521 1.94918 A14 1.93444 0.00707 0.00086 0.04235 0.04261 1.97705 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.05566 0.00682 -0.00080 0.03231 0.03138 -2.02428 D3 2.06033 -0.00748 0.00097 -0.03586 -0.03465 2.02568 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.05566 0.00682 -0.00080 0.03231 0.03138 -2.02428 D6 2.06033 -0.00748 0.00097 -0.03586 -0.03465 2.02568 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.05566 -0.00682 0.00080 -0.03231 -0.03138 2.02428 D9 -2.06033 0.00748 -0.00097 0.03586 0.03465 -2.02568 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.05566 -0.00682 0.00080 -0.03231 -0.03138 2.02428 D12 -2.06033 0.00748 -0.00097 0.03586 0.03465 -2.02568 Item Value Threshold Converged? Maximum Force 0.043338 0.000450 NO RMS Force 0.020417 0.000300 NO Maximum Displacement 0.160747 0.001800 NO RMS Displacement 0.056114 0.001200 NO Predicted change in Energy=-1.327856D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 -1.591098 2 17 0 0.000000 0.000000 1.591098 3 17 0 -2.720763 1.745584 0.000000 4 17 0 2.720763 -1.745584 0.000000 5 35 0 -0.835337 -3.376314 0.000000 6 35 0 0.835337 3.376314 0.000000 7 13 0 0.550501 -1.330257 0.000000 8 13 0 -0.550501 1.330257 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.182195 0.000000 3 Cl 3.602944 3.602944 0.000000 4 Cl 3.602944 3.602944 6.465174 0.000000 5 Br 3.824771 3.824771 5.457900 3.912177 0.000000 6 Br 3.824771 3.824771 3.912177 5.457900 6.956230 7 Al 2.145746 2.145746 4.490208 2.209646 2.471214 8 Al 2.145746 2.145746 2.209646 4.490208 4.715182 6 7 8 6 Br 0.000000 7 Al 4.715182 0.000000 8 Al 2.471214 2.879330 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 17 0 0.000000 0.000000 1.591098 2 17 0 0.000000 0.000000 -1.591098 3 17 0 -3.060365 -1.041048 0.000000 4 17 0 3.060365 1.041048 0.000000 5 35 0 0.000000 3.478115 0.000000 6 35 0 0.000000 -3.478115 0.000000 7 13 0 0.853876 1.159108 0.000000 8 13 0 -0.853876 -1.159108 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6181389 0.2208256 0.1836364 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 832.7624718741 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= 701 LenP2D= 4240. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 3.76D-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 -0.000828 Ang= -0.09 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (BU) (AG) (AG) (AU) (AG) (BU) (AU) (AG) (BU) (BG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (AU) (BU) (AG) (BU) (AG) (AG) (BU) (BG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (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) 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=37730512. 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) = -2352.37598973 A.U. after 12 cycles NFock= 12 Conv=0.21D-08 -V/T= 2.0096 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 701 LenP2D= 4240. 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 17 0.000000000 0.000000000 -0.037817011 2 17 0.000000000 0.000000000 0.037817011 3 17 0.028179045 -0.008158381 0.000000000 4 17 -0.028179045 0.008158381 0.000000000 5 35 0.016705342 0.029135561 0.000000000 6 35 -0.016705342 -0.029135561 0.000000000 7 13 0.030536057 -0.082879165 0.000000000 8 13 -0.030536057 0.082879165 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.082879165 RMS 0.030577906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033487870 RMS 0.015588323 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.08D-02 DEPred=-1.33D-02 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 2.59D-01 DXNew= 8.4853D-01 7.7645D-01 Trust test= 1.56D+00 RLast= 2.59D-01 DXMaxT set to 7.76D-01 ITU= 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.10120 0.12085 0.15036 0.19000 0.19075 Eigenvalues --- 0.19075 0.19080 0.19080 0.19682 0.19775 Eigenvalues --- 0.24513 0.30459 0.32676 0.86944 0.88247 Eigenvalues --- 2.41562 2.60768 2.84248 RFO step: Lambda=-1.44962982D-02 EMin= 1.01197091D-01 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09271613 RMS(Int)= 0.01242533 Iteration 2 RMS(Cart)= 0.01176970 RMS(Int)= 0.00301929 Iteration 3 RMS(Cart)= 0.00002560 RMS(Int)= 0.00301925 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00301925 ClnCor: largest displacement from symmetrization is 2.46D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.05487 0.03060 0.15014 0.00617 0.15631 4.21119 R2 4.05487 0.03060 0.15014 0.00617 0.15631 4.21119 R3 4.05487 0.03060 0.15014 0.00617 0.15631 4.21119 R4 4.05487 0.03060 0.15014 0.00617 0.15631 4.21119 R5 4.17563 -0.02921 0.03075 -0.05161 -0.02086 4.15476 R6 4.17563 -0.02921 0.03075 -0.05161 -0.02086 4.15476 R7 4.66992 -0.03349 -0.09154 -0.14351 -0.23505 4.43486 R8 4.66992 -0.03349 -0.09154 -0.14351 -0.23505 4.43486 A1 1.47095 0.00975 0.16459 -0.01436 0.15301 1.62396 A2 1.47095 0.00975 0.16459 -0.01436 0.15301 1.62396 A3 1.67064 -0.00975 -0.16459 0.01436 -0.15301 1.51763 A4 1.94820 0.00060 0.01443 -0.01333 -0.00372 1.94448 A5 1.94918 0.00049 0.01042 -0.01222 -0.00727 1.94191 A6 1.94820 0.00060 0.01443 -0.01333 -0.00372 1.94448 A7 1.94918 0.00049 0.01042 -0.01222 -0.00727 1.94191 A8 1.97705 0.00530 0.08523 0.03193 0.11407 2.09113 A9 1.67064 -0.00975 -0.16459 0.01436 -0.15301 1.51763 A10 1.94820 0.00060 0.01443 -0.01333 -0.00372 1.94448 A11 1.94918 0.00049 0.01042 -0.01222 -0.00727 1.94191 A12 1.94820 0.00060 0.01443 -0.01333 -0.00372 1.94448 A13 1.94918 0.00049 0.01042 -0.01222 -0.00727 1.94191 A14 1.97705 0.00530 0.08523 0.03193 0.11407 2.09113 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.02428 0.00392 0.06275 0.01193 0.07254 -1.95174 D3 2.02568 -0.00410 -0.06931 -0.01036 -0.07696 1.94871 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.02428 0.00392 0.06275 0.01193 0.07254 -1.95174 D6 2.02568 -0.00410 -0.06931 -0.01036 -0.07696 1.94871 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.02428 -0.00392 -0.06275 -0.01193 -0.07254 1.95174 D9 -2.02568 0.00410 0.06931 0.01036 0.07696 -1.94871 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.02428 -0.00392 -0.06275 -0.01193 -0.07254 1.95174 D12 -2.02568 0.00410 0.06931 0.01036 0.07696 -1.94871 Item Value Threshold Converged? Maximum Force 0.033488 0.000450 NO RMS Force 0.015588 0.000300 NO Maximum Displacement 0.313267 0.001800 NO RMS Displacement 0.095429 0.001200 NO Predicted change in Energy=-1.992363D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 -1.533325 2 17 0 0.000000 0.000000 1.533325 3 17 0 -2.791669 1.797931 0.000000 4 17 0 2.791669 -1.797931 0.000000 5 35 0 -0.821428 -3.352767 0.000000 6 35 0 0.821428 3.352767 0.000000 7 13 0 0.613890 -1.496031 0.000000 8 13 0 -0.613890 1.496031 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.066650 0.000000 3 Cl 3.657466 3.657466 0.000000 4 Cl 3.657466 3.657466 6.641076 0.000000 5 Br 3.777152 3.777152 5.514665 3.933445 0.000000 6 Br 3.777152 3.777152 3.933445 5.514665 6.903851 7 Al 2.228464 2.228464 4.737934 2.198606 2.346829 8 Al 2.228464 2.228464 2.198606 4.737934 4.853237 6 7 8 6 Br 0.000000 7 Al 4.853237 0.000000 8 Al 2.346829 3.234173 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 17 0 0.000000 0.000000 1.533325 2 17 0 0.000000 0.000000 -1.533325 3 17 0 -3.139317 -1.081972 0.000000 4 17 0 3.139317 1.081972 0.000000 5 35 0 0.000000 3.451926 0.000000 6 35 0 0.000000 -3.451926 0.000000 7 13 0 0.952254 1.306974 0.000000 8 13 0 -0.952254 -1.306974 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6048696 0.2210435 0.1809454 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 819.6551615986 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= 700 LenP2D= 4198. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.00D-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 -0.000704 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) (AU) (BG) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (AG) (BU) (BG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (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) 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=37730512. 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) = -2352.40348268 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4198. 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 17 0.000000000 0.000000000 -0.026020864 2 17 0.000000000 0.000000000 0.026020864 3 17 0.027549340 -0.004342665 0.000000000 4 17 -0.027549340 0.004342665 0.000000000 5 35 0.010301508 0.013006076 0.000000000 6 35 -0.010301508 -0.013006076 0.000000000 7 13 0.020616801 -0.028105739 0.000000000 8 13 -0.020616801 0.028105739 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.028105739 RMS 0.015666244 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027886660 RMS 0.009815838 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.75D-02 DEPred=-1.99D-02 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 6.11D-01 DXNew= 1.3058D+00 1.8341D+00 Trust test= 1.38D+00 RLast= 6.11D-01 DXMaxT set to 1.31D+00 ITU= 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.09006 0.10120 0.16370 0.17709 0.17709 Eigenvalues --- 0.17718 0.17718 0.19721 0.20301 0.20505 Eigenvalues --- 0.24647 0.30459 0.32662 0.83888 0.86944 Eigenvalues --- 2.54551 2.55354 2.84248 RFO step: Lambda=-6.44007384D-03 EMin= 9.00610693D-02 Quartic linear search produced a step of 0.29828. Iteration 1 RMS(Cart)= 0.02938144 RMS(Int)= 0.00082983 Iteration 2 RMS(Cart)= 0.00068642 RMS(Int)= 0.00072820 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00072820 ClnCor: largest displacement from symmetrization is 2.52D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.21119 0.01303 0.04663 0.01438 0.06100 4.27219 R2 4.21119 0.01303 0.04663 0.01438 0.06100 4.27219 R3 4.21119 0.01303 0.04663 0.01438 0.06100 4.27219 R4 4.21119 0.01303 0.04663 0.01438 0.06100 4.27219 R5 4.15476 -0.02789 -0.00622 -0.03413 -0.04035 4.11441 R6 4.15476 -0.02789 -0.00622 -0.03413 -0.04035 4.11441 R7 4.43486 -0.01659 -0.07011 -0.06139 -0.13151 4.30336 R8 4.43486 -0.01659 -0.07011 -0.06139 -0.13151 4.30336 A1 1.62396 -0.01036 0.04564 -0.03548 0.01085 1.63480 A2 1.62396 -0.01036 0.04564 -0.03548 0.01085 1.63480 A3 1.51763 0.01036 -0.04564 0.03548 -0.01085 1.50679 A4 1.94448 -0.00256 -0.00111 -0.01078 -0.01306 1.93142 A5 1.94191 -0.00161 -0.00217 -0.00440 -0.00779 1.93412 A6 1.94448 -0.00256 -0.00111 -0.01078 -0.01306 1.93142 A7 1.94191 -0.00161 -0.00217 -0.00440 -0.00779 1.93412 A8 2.09113 0.00050 0.03403 0.00304 0.03657 2.12769 A9 1.51763 0.01036 -0.04564 0.03548 -0.01085 1.50679 A10 1.94448 -0.00256 -0.00111 -0.01078 -0.01306 1.93142 A11 1.94191 -0.00161 -0.00217 -0.00440 -0.00779 1.93412 A12 1.94448 -0.00256 -0.00111 -0.01078 -0.01306 1.93142 A13 1.94191 -0.00161 -0.00217 -0.00440 -0.00779 1.93412 A14 2.09113 0.00050 0.03403 0.00304 0.03657 2.12769 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.95174 -0.00114 0.02164 -0.00152 0.01941 -1.93234 D3 1.94871 0.00222 -0.02296 0.00893 -0.01328 1.93543 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.95174 -0.00114 0.02164 -0.00152 0.01941 -1.93234 D6 1.94871 0.00222 -0.02296 0.00893 -0.01328 1.93543 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.95174 0.00114 -0.02164 0.00152 -0.01941 1.93234 D9 -1.94871 -0.00222 0.02296 -0.00893 0.01328 -1.93543 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.95174 0.00114 -0.02164 0.00152 -0.01941 1.93234 D12 -1.94871 -0.00222 0.02296 -0.00893 0.01328 -1.93543 Item Value Threshold Converged? Maximum Force 0.027887 0.000450 NO RMS Force 0.009816 0.000300 NO Maximum Displacement 0.093374 0.001800 NO RMS Displacement 0.029286 0.001200 NO Predicted change in Energy=-4.629759D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 -1.546617 2 17 0 0.000000 0.000000 1.546617 3 17 0 -2.780740 1.789003 0.000000 4 17 0 2.780740 -1.789003 0.000000 5 35 0 -0.807329 -3.303355 0.000000 6 35 0 0.807329 3.303355 0.000000 7 13 0 0.619157 -1.528263 0.000000 8 13 0 -0.619157 1.528263 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.093233 0.000000 3 Cl 3.650352 3.650352 0.000000 4 Cl 3.650352 3.650352 6.613032 0.000000 5 Br 3.735768 3.735768 5.461361 3.894548 0.000000 6 Br 3.735768 3.735768 3.894548 5.461361 6.801158 7 Al 2.260745 2.260745 4.750111 2.177252 2.277238 8 Al 2.260745 2.260745 2.177252 4.750111 4.835282 6 7 8 6 Br 0.000000 7 Al 4.835282 0.000000 8 Al 2.277238 3.297845 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 17 0 0.000000 0.000000 1.546617 2 17 0 0.000000 0.000000 -1.546617 3 17 0 -3.125964 -1.077681 0.000000 4 17 0 3.125964 1.077681 0.000000 5 35 0 0.000000 3.400579 0.000000 6 35 0 0.000000 -3.400579 0.000000 7 13 0 0.964279 1.337576 0.000000 8 13 0 -0.964279 -1.337576 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6079332 0.2256311 0.1846762 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 819.7017499692 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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= 700 LenP2D= 4206. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.27D-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 -0.000151 Ang= -0.02 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AG) (AU) (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) (BG) (BU) (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) 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=37730512. 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) = -2352.40991740 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4206. 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 17 0.000000000 0.000000000 -0.018011082 2 17 0.000000000 0.000000000 0.018011082 3 17 0.022880894 -0.002630365 0.000000000 4 17 -0.022880894 0.002630365 0.000000000 5 35 0.001631566 0.000379699 0.000000000 6 35 -0.001631566 -0.000379699 0.000000000 7 13 0.021360963 -0.006588979 0.000000000 8 13 -0.021360963 0.006588979 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.022880894 RMS 0.010635494 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023032893 RMS 0.007215703 Search for a local minimum. Step number 8 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -6.43D-03 DEPred=-4.63D-03 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 2.43D-01 DXNew= 2.1961D+00 7.2877D-01 Trust test= 1.39D+00 RLast= 2.43D-01 DXMaxT set to 1.31D+00 ITU= 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.09508 0.10120 0.16583 0.17581 0.17581 Eigenvalues --- 0.17589 0.17589 0.19682 0.20462 0.20614 Eigenvalues --- 0.22997 0.25892 0.30459 0.68612 0.86944 Eigenvalues --- 2.55534 2.56204 2.84248 RFO step: Lambda=-3.59032132D-03 EMin= 9.50772511D-02 Quartic linear search produced a step of 0.49566. Iteration 1 RMS(Cart)= 0.03394544 RMS(Int)= 0.00030609 Iteration 2 RMS(Cart)= 0.00045674 RMS(Int)= 0.00006596 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00006596 ClnCor: largest displacement from symmetrization is 1.12D-08 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.27219 0.00739 0.03024 0.00633 0.03656 4.30875 R2 4.27219 0.00739 0.03024 0.00633 0.03656 4.30875 R3 4.27219 0.00739 0.03024 0.00633 0.03656 4.30875 R4 4.27219 0.00739 0.03024 0.00633 0.03656 4.30875 R5 4.11441 -0.02303 -0.02000 -0.02839 -0.04839 4.06602 R6 4.11441 -0.02303 -0.02000 -0.02839 -0.04839 4.06602 R7 4.30336 -0.00132 -0.06518 0.01109 -0.05409 4.24927 R8 4.30336 -0.00132 -0.06518 0.01109 -0.05409 4.24927 A1 1.63480 -0.01027 0.00538 -0.04321 -0.03781 1.59699 A2 1.63480 -0.01027 0.00538 -0.04321 -0.03781 1.59699 A3 1.50679 0.01027 -0.00538 0.04321 0.03781 1.54460 A4 1.93142 -0.00208 -0.00648 -0.00800 -0.01443 1.91699 A5 1.93412 -0.00087 -0.00386 0.00089 -0.00312 1.93100 A6 1.93142 -0.00208 -0.00648 -0.00800 -0.01443 1.91699 A7 1.93412 -0.00087 -0.00386 0.00089 -0.00312 1.93100 A8 2.12769 -0.00103 0.01812 -0.01209 0.00596 2.13365 A9 1.50679 0.01027 -0.00538 0.04321 0.03781 1.54460 A10 1.93142 -0.00208 -0.00648 -0.00800 -0.01443 1.91699 A11 1.93412 -0.00087 -0.00386 0.00089 -0.00312 1.93100 A12 1.93142 -0.00208 -0.00648 -0.00800 -0.01443 1.91699 A13 1.93412 -0.00087 -0.00386 0.00089 -0.00312 1.93100 A14 2.12769 -0.00103 0.01812 -0.01209 0.00596 2.13365 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.93234 -0.00151 0.00962 -0.00721 0.00249 -1.92985 D3 1.93543 0.00293 -0.00658 0.01754 0.01103 1.94647 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.93234 -0.00151 0.00962 -0.00721 0.00249 -1.92985 D6 1.93543 0.00293 -0.00658 0.01754 0.01103 1.94647 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.93234 0.00151 -0.00962 0.00721 -0.00249 1.92985 D9 -1.93543 -0.00293 0.00658 -0.01754 -0.01103 -1.94647 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.93234 0.00151 -0.00962 0.00721 -0.00249 1.92985 D12 -1.93543 -0.00293 0.00658 -0.01754 -0.01103 -1.94647 Item Value Threshold Converged? Maximum Force 0.023033 0.000450 NO RMS Force 0.007216 0.000300 NO Maximum Displacement 0.083899 0.001800 NO RMS Displacement 0.034287 0.001200 NO Predicted change in Energy=-2.719957D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 -1.591014 2 17 0 0.000000 0.000000 1.591014 3 17 0 -2.744193 1.759496 0.000000 4 17 0 2.744193 -1.759496 0.000000 5 35 0 -0.800626 -3.270621 0.000000 6 35 0 0.800626 3.270621 0.000000 7 13 0 0.606308 -1.516537 0.000000 8 13 0 -0.606308 1.516537 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.182028 0.000000 3 Cl 3.627361 3.627361 0.000000 4 Cl 3.627361 3.627361 6.519640 0.000000 5 Br 3.724150 3.724150 5.392545 3.853472 0.000000 6 Br 3.724150 3.724150 3.853472 5.392545 6.734380 7 Al 2.280092 2.280092 4.685964 2.151647 2.248616 8 Al 2.280092 2.280092 2.151647 4.685964 4.791101 6 7 8 6 Br 0.000000 7 Al 4.791101 0.000000 8 Al 2.248616 3.266493 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 17 0 0.000000 0.000000 1.591014 2 17 0 0.000000 0.000000 -1.591014 3 17 0 -3.083853 -1.056541 0.000000 4 17 0 3.083853 1.056541 0.000000 5 35 0 0.000000 3.367190 0.000000 6 35 0 0.000000 -3.367190 0.000000 7 13 0 0.949511 1.328881 0.000000 8 13 0 -0.949511 -1.328881 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6131531 0.2290388 0.1888081 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 821.7816509712 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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= 4227. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.86D-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 0.000165 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AG) (AU) (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) 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=37730512. 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) = -2352.41359247 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4227. 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 17 0.000000000 0.000000000 -0.007931495 2 17 0.000000000 0.000000000 0.007931495 3 17 0.016383378 -0.001602240 0.000000000 4 17 -0.016383378 0.001602240 0.000000000 5 35 -0.003436304 -0.005671111 0.000000000 6 35 0.003436304 0.005671111 0.000000000 7 13 0.019705556 0.002108593 0.000000000 8 13 -0.019705556 -0.002108593 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.019705556 RMS 0.008013612 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016461539 RMS 0.004740728 Search for a local minimum. Step number 9 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -3.68D-03 DEPred=-2.72D-03 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 2.1961D+00 4.5551D-01 Trust test= 1.35D+00 RLast= 1.52D-01 DXMaxT set to 1.31D+00 ITU= 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.10120 0.11565 0.14852 0.17757 0.17855 Eigenvalues --- 0.17855 0.17903 0.17903 0.20242 0.20502 Eigenvalues --- 0.21153 0.25057 0.30459 0.59041 0.86944 Eigenvalues --- 2.54792 2.57818 2.84248 RFO step: Lambda=-1.22814283D-03 EMin= 1.01197091D-01 Quartic linear search produced a step of 0.68806. Iteration 1 RMS(Cart)= 0.03013061 RMS(Int)= 0.00030276 Iteration 2 RMS(Cart)= 0.00035915 RMS(Int)= 0.00013736 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00013736 ClnCor: largest displacement from symmetrization is 2.62D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30875 0.00340 0.02516 -0.00203 0.02313 4.33188 R2 4.30875 0.00340 0.02516 -0.00203 0.02313 4.33188 R3 4.30875 0.00340 0.02516 -0.00203 0.02313 4.33188 R4 4.30875 0.00340 0.02516 -0.00203 0.02313 4.33188 R5 4.06602 -0.01646 -0.03329 -0.01705 -0.05034 4.01568 R6 4.06602 -0.01646 -0.03329 -0.01705 -0.05034 4.01568 R7 4.24927 0.00658 -0.03722 0.03231 -0.00491 4.24436 R8 4.24927 0.00658 -0.03722 0.03231 -0.00491 4.24436 A1 1.59699 -0.00424 -0.02602 -0.01134 -0.03734 1.55965 A2 1.59699 -0.00424 -0.02602 -0.01134 -0.03734 1.55965 A3 1.54460 0.00424 0.02602 0.01134 0.03734 1.58194 A4 1.91699 -0.00079 -0.00993 -0.00135 -0.01114 1.90585 A5 1.93100 -0.00002 -0.00215 0.00256 0.00015 1.93115 A6 1.91699 -0.00079 -0.00993 -0.00135 -0.01114 1.90585 A7 1.93100 -0.00002 -0.00215 0.00256 0.00015 1.93115 A8 2.13365 -0.00107 0.00410 -0.00791 -0.00396 2.12970 A9 1.54460 0.00424 0.02602 0.01134 0.03734 1.58194 A10 1.91699 -0.00079 -0.00993 -0.00135 -0.01114 1.90585 A11 1.93100 -0.00002 -0.00215 0.00256 0.00015 1.93115 A12 1.91699 -0.00079 -0.00993 -0.00135 -0.01114 1.90585 A13 1.93100 -0.00002 -0.00215 0.00256 0.00015 1.93115 A14 2.13365 -0.00107 0.00410 -0.00791 -0.00396 2.12970 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.92985 -0.00067 0.00171 -0.00266 -0.00074 -1.93059 D3 1.94647 0.00165 0.00759 0.00753 0.01524 1.96171 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.92985 -0.00067 0.00171 -0.00266 -0.00074 -1.93059 D6 1.94647 0.00165 0.00759 0.00753 0.01524 1.96171 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.92985 0.00067 -0.00171 0.00266 0.00074 1.93059 D9 -1.94647 -0.00165 -0.00759 -0.00753 -0.01524 -1.96171 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.92985 0.00067 -0.00171 0.00266 0.00074 1.93059 D12 -1.94647 -0.00165 -0.00759 -0.00753 -0.01524 -1.96171 Item Value Threshold Converged? Maximum Force 0.016462 0.000450 NO RMS Force 0.004741 0.000300 NO Maximum Displacement 0.073544 0.001800 NO RMS Displacement 0.030349 0.001200 NO Predicted change in Energy=-1.337420D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 -1.629932 2 17 0 0.000000 0.000000 1.629932 3 17 0 -2.705643 1.731110 0.000000 4 17 0 2.705643 -1.731110 0.000000 5 35 0 -0.798724 -3.261225 0.000000 6 35 0 0.798724 3.261225 0.000000 7 13 0 0.593387 -1.498664 0.000000 8 13 0 -0.593387 1.498664 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.259864 0.000000 3 Cl 3.601933 3.601933 0.000000 4 Cl 3.601933 3.601933 6.424094 0.000000 5 Br 3.732322 3.732322 5.344132 3.823851 0.000000 6 Br 3.732322 3.732322 3.823851 5.344132 6.715221 7 Al 2.292331 2.292331 4.616822 2.125007 2.246018 8 Al 2.292331 2.292331 2.125007 4.616822 4.764316 6 7 8 6 Br 0.000000 7 Al 4.764316 0.000000 8 Al 2.246018 3.223726 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 17 0 0.000000 0.000000 1.629932 2 17 0 0.000000 0.000000 -1.629932 3 17 0 -3.039777 -1.037785 0.000000 4 17 0 3.039777 1.037785 0.000000 5 35 0 0.000000 3.357610 0.000000 6 35 0 0.000000 -3.357610 0.000000 7 13 0 0.932862 1.314485 0.000000 8 13 0 -0.932862 -1.314485 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6189142 0.2301161 0.1913484 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 824.0419263211 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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= 5.44D-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 0.000067 Ang= 0.01 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) 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=37730512. 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) = -2352.41532983 A.U. after 10 cycles NFock= 10 Conv=0.72D-08 -V/T= 2.0097 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 17 0.000000000 0.000000000 -0.000699179 2 17 0.000000000 0.000000000 0.000699179 3 17 0.008972000 -0.000718603 0.000000000 4 17 -0.008972000 0.000718603 0.000000000 5 35 -0.004378730 -0.006105050 0.000000000 6 35 0.004378730 0.006105050 0.000000000 7 13 0.013970660 0.003528265 0.000000000 8 13 -0.013970660 -0.003528265 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.013970660 RMS 0.005366368 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008999119 RMS 0.002886352 Search for a local minimum. Step number 10 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 7 8 9 10 DE= -1.74D-03 DEPred=-1.34D-03 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.20D-01 DXNew= 2.1961D+00 3.5867D-01 Trust test= 1.30D+00 RLast= 1.20D-01 DXMaxT set to 1.31D+00 ITU= 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.10120 0.11607 0.12736 0.17296 0.18134 Eigenvalues --- 0.18134 0.18225 0.18225 0.19988 0.20378 Eigenvalues --- 0.21264 0.24868 0.30459 0.50671 0.86944 Eigenvalues --- 2.53066 2.59777 2.84248 RFO step: Lambda=-4.98859640D-04 EMin= 1.01197091D-01 Quartic linear search produced a step of 0.41925. Iteration 1 RMS(Cart)= 0.01256769 RMS(Int)= 0.00006130 Iteration 2 RMS(Cart)= 0.00003689 RMS(Int)= 0.00005037 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005037 ClnCor: largest displacement from symmetrization is 7.72D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33188 0.00094 0.00970 -0.00202 0.00767 4.33955 R2 4.33188 0.00094 0.00970 -0.00202 0.00767 4.33955 R3 4.33188 0.00094 0.00970 -0.00202 0.00767 4.33955 R4 4.33188 0.00094 0.00970 -0.00202 0.00767 4.33955 R5 4.01568 -0.00900 -0.02111 -0.00862 -0.02973 3.98595 R6 4.01568 -0.00900 -0.02111 -0.00862 -0.02973 3.98595 R7 4.24436 0.00751 -0.00206 0.02204 0.01998 4.26434 R8 4.24436 0.00751 -0.00206 0.02204 0.01998 4.26434 A1 1.55965 0.00088 -0.01566 0.00321 -0.01243 1.54722 A2 1.55965 0.00088 -0.01566 0.00321 -0.01243 1.54722 A3 1.58194 -0.00088 0.01566 -0.00321 0.01243 1.59438 A4 1.90585 0.00030 -0.00467 0.00177 -0.00286 1.90298 A5 1.93115 0.00042 0.00006 0.00148 0.00143 1.93258 A6 1.90585 0.00030 -0.00467 0.00177 -0.00286 1.90298 A7 1.93115 0.00042 0.00006 0.00148 0.00143 1.93258 A8 2.12970 -0.00063 -0.00166 -0.00317 -0.00488 2.12482 A9 1.58194 -0.00088 0.01566 -0.00321 0.01243 1.59438 A10 1.90585 0.00030 -0.00467 0.00177 -0.00286 1.90298 A11 1.93115 0.00042 0.00006 0.00148 0.00143 1.93258 A12 1.90585 0.00030 -0.00467 0.00177 -0.00286 1.90298 A13 1.93115 0.00042 0.00006 0.00148 0.00143 1.93258 A14 2.12970 -0.00063 -0.00166 -0.00317 -0.00488 2.12482 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.93059 -0.00004 -0.00031 -0.00094 -0.00120 -1.93179 D3 1.96171 0.00017 0.00639 0.00053 0.00698 1.96868 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.93059 -0.00004 -0.00031 -0.00094 -0.00120 -1.93179 D6 1.96171 0.00017 0.00639 0.00053 0.00698 1.96868 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.93059 0.00004 0.00031 0.00094 0.00120 1.93179 D9 -1.96171 -0.00017 -0.00639 -0.00053 -0.00698 -1.96868 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.93059 0.00004 0.00031 0.00094 0.00120 1.93179 D12 -1.96171 -0.00017 -0.00639 -0.00053 -0.00698 -1.96868 Item Value Threshold Converged? Maximum Force 0.008999 0.000450 NO RMS Force 0.002886 0.000300 NO Maximum Displacement 0.035457 0.001800 NO RMS Displacement 0.012583 0.001200 NO Predicted change in Energy=-4.143781D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 -1.642826 2 17 0 0.000000 0.000000 1.642826 3 17 0 -2.686879 1.721467 0.000000 4 17 0 2.686879 -1.721467 0.000000 5 35 0 -0.798761 -3.270626 0.000000 6 35 0 0.798761 3.270626 0.000000 7 13 0 0.590114 -1.492081 0.000000 8 13 0 -0.590114 1.492081 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.285651 0.000000 3 Cl 3.589101 3.589101 0.000000 4 Cl 3.589101 3.589101 6.382091 0.000000 5 Br 3.746184 3.746184 5.337226 3.814392 0.000000 6 Br 3.746184 3.746184 3.814392 5.337226 6.733503 7 Al 2.296392 2.296392 4.589725 2.109276 2.256590 8 Al 2.296392 2.296392 2.109276 4.589725 4.767275 6 7 8 6 Br 0.000000 7 Al 4.767275 0.000000 8 Al 2.256590 3.209074 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 17 0 0.000000 0.000000 1.642826 2 17 0 0.000000 0.000000 -1.642826 3 17 0 -3.018583 -1.034855 0.000000 4 17 0 3.018583 1.034855 0.000000 5 35 0 0.000000 3.366752 0.000000 6 35 0 0.000000 -3.366752 0.000000 7 13 0 0.927261 1.309475 0.000000 8 13 0 -0.927261 -1.309475 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6224465 0.2291185 0.1914191 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 824.9618737775 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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= 4235. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.30D-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 -0.000213 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) (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) 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=37730512. 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) = -2352.41589870 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4235. 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 17 0.000000000 0.000000000 0.001591235 2 17 0.000000000 0.000000000 -0.001591235 3 17 0.004343650 -0.000220342 0.000000000 4 17 -0.004343650 0.000220342 0.000000000 5 35 -0.002839608 -0.003630104 0.000000000 6 35 0.002839608 0.003630104 0.000000000 7 13 0.008268480 0.001656848 0.000000000 8 13 -0.008268480 -0.001656848 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.008268480 RMS 0.003079527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004611200 RMS 0.001787834 Search for a local minimum. Step number 11 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 7 8 9 10 11 DE= -5.69D-04 DEPred=-4.14D-04 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 6.09D-02 DXNew= 2.1961D+00 1.8270D-01 Trust test= 1.37D+00 RLast= 6.09D-02 DXMaxT set to 1.31D+00 ITU= 1 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.10120 0.10615 0.13645 0.16717 0.18229 Eigenvalues --- 0.18229 0.18338 0.18338 0.19891 0.20332 Eigenvalues --- 0.20556 0.25022 0.30459 0.34426 0.86944 Eigenvalues --- 2.52433 2.60399 2.84248 RFO step: Lambda=-2.31136368D-04 EMin= 1.01197091D-01 Quartic linear search produced a step of 0.57634. Iteration 1 RMS(Cart)= 0.00780207 RMS(Int)= 0.00000991 Iteration 2 RMS(Cart)= 0.00000917 RMS(Int)= 0.00000803 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000803 ClnCor: largest displacement from symmetrization is 9.21D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33955 0.00014 0.00442 -0.00209 0.00233 4.34189 R2 4.33955 0.00014 0.00442 -0.00209 0.00233 4.34189 R3 4.33955 0.00014 0.00442 -0.00209 0.00233 4.34189 R4 4.33955 0.00014 0.00442 -0.00209 0.00233 4.34189 R5 3.98595 -0.00434 -0.01713 -0.00245 -0.01959 3.96637 R6 3.98595 -0.00434 -0.01713 -0.00245 -0.01959 3.96637 R7 4.26434 0.00461 0.01151 0.01048 0.02200 4.28634 R8 4.26434 0.00461 0.01151 0.01048 0.02200 4.28634 A1 1.54722 0.00247 -0.00717 0.00978 0.00261 1.54983 A2 1.54722 0.00247 -0.00717 0.00978 0.00261 1.54983 A3 1.59438 -0.00247 0.00717 -0.00978 -0.00261 1.59176 A4 1.90298 0.00069 -0.00165 0.00339 0.00175 1.90473 A5 1.93258 0.00041 0.00082 0.00047 0.00127 1.93385 A6 1.90298 0.00069 -0.00165 0.00339 0.00175 1.90473 A7 1.93258 0.00041 0.00082 0.00047 0.00127 1.93385 A8 2.12482 -0.00028 -0.00281 -0.00034 -0.00315 2.12166 A9 1.59438 -0.00247 0.00717 -0.00978 -0.00261 1.59176 A10 1.90298 0.00069 -0.00165 0.00339 0.00175 1.90473 A11 1.93258 0.00041 0.00082 0.00047 0.00127 1.93385 A12 1.90298 0.00069 -0.00165 0.00339 0.00175 1.90473 A13 1.93258 0.00041 0.00082 0.00047 0.00127 1.93385 A14 2.12482 -0.00028 -0.00281 -0.00034 -0.00315 2.12166 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.93179 0.00009 -0.00069 -0.00046 -0.00115 -1.93294 D3 1.96868 -0.00052 0.00402 -0.00352 0.00052 1.96920 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.93179 0.00009 -0.00069 -0.00046 -0.00115 -1.93294 D6 1.96868 -0.00052 0.00402 -0.00352 0.00052 1.96920 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.93179 -0.00009 0.00069 0.00046 0.00115 1.93294 D9 -1.96868 0.00052 -0.00402 0.00352 -0.00052 -1.96920 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.93179 -0.00009 0.00069 0.00046 0.00115 1.93294 D12 -1.96868 0.00052 -0.00402 0.00352 -0.00052 -1.96920 Item Value Threshold Converged? Maximum Force 0.004611 0.000450 NO RMS Force 0.001788 0.000300 NO Maximum Displacement 0.027903 0.001800 NO RMS Displacement 0.007808 0.001200 NO Predicted change in Energy=-2.048551D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 -1.641609 2 17 0 0.000000 0.000000 1.641609 3 17 0 -2.679667 1.723455 0.000000 4 17 0 2.679667 -1.723455 0.000000 5 35 0 -0.798052 -3.285392 0.000000 6 35 0 0.798052 3.285392 0.000000 7 13 0 0.593331 -1.494044 0.000000 8 13 0 -0.593331 1.494044 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.283218 0.000000 3 Cl 3.584102 3.584102 0.000000 4 Cl 3.584102 3.584102 6.372098 0.000000 5 Br 3.758400 3.758400 5.350609 3.812371 0.000000 6 Br 3.758400 3.758400 3.812371 5.350609 6.761860 7 Al 2.297627 2.297627 4.589641 2.098911 2.268231 8 Al 2.297627 2.297627 2.098911 4.589641 4.783818 6 7 8 6 Br 0.000000 7 Al 4.783818 0.000000 8 Al 2.268231 3.215095 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 17 0 0.000000 0.000000 1.641609 2 17 0 0.000000 0.000000 -1.641609 3 17 0 -3.010758 -1.042232 0.000000 4 17 0 3.010758 1.042232 0.000000 5 35 0 0.000000 3.380930 0.000000 6 35 0 0.000000 -3.380930 0.000000 7 13 0 0.929226 1.311773 0.000000 8 13 0 -0.929226 -1.311773 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6247884 0.2274810 0.1904529 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 825.0933614853 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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= 4235. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.34D-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 -0.000422 Ang= -0.05 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) (AG) (BU) (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) 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=37730512. 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) = -2352.41617319 A.U. after 10 cycles NFock= 10 Conv=0.68D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4235. 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 17 0.000000000 0.000000000 0.001668337 2 17 0.000000000 0.000000000 -0.001668337 3 17 0.001254778 0.000105369 0.000000000 4 17 -0.001254778 -0.000105369 0.000000000 5 35 -0.001067005 -0.001086534 0.000000000 6 35 0.001067005 0.001086534 0.000000000 7 13 0.003432252 -0.000003745 0.000000000 8 13 -0.003432252 0.000003745 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003432252 RMS 0.001240576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002172595 RMS 0.000945164 Search for a local minimum. Step number 12 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 7 8 9 10 11 12 DE= -2.74D-04 DEPred=-2.05D-04 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 4.28D-02 DXNew= 2.1961D+00 1.2831D-01 Trust test= 1.34D+00 RLast= 4.28D-02 DXMaxT set to 1.31D+00 ITU= 1 1 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.10120 0.10608 0.13961 0.16997 0.18213 Eigenvalues --- 0.18213 0.18320 0.18320 0.18967 0.19900 Eigenvalues --- 0.20334 0.22914 0.26547 0.30459 0.86944 Eigenvalues --- 2.52573 2.60309 2.84248 RFO step: Lambda=-9.60707326D-05 EMin= 1.01197091D-01 Quartic linear search produced a step of 0.54119. Iteration 1 RMS(Cart)= 0.00870582 RMS(Int)= 0.00002355 Iteration 2 RMS(Cart)= 0.00002379 RMS(Int)= 0.00000782 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000782 ClnCor: largest displacement from symmetrization is 7.49D-10 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34189 -0.00006 0.00126 -0.00176 -0.00050 4.34139 R2 4.34189 -0.00006 0.00126 -0.00176 -0.00050 4.34139 R3 4.34189 -0.00006 0.00126 -0.00176 -0.00050 4.34139 R4 4.34189 -0.00006 0.00126 -0.00176 -0.00050 4.34139 R5 3.96637 -0.00124 -0.01060 0.00252 -0.00808 3.95828 R6 3.96637 -0.00124 -0.01060 0.00252 -0.00808 3.95828 R7 4.28634 0.00152 0.01191 0.00163 0.01353 4.29987 R8 4.28634 0.00152 0.01191 0.00163 0.01353 4.29987 A1 1.54983 0.00217 0.00142 0.00880 0.01022 1.56005 A2 1.54983 0.00217 0.00142 0.00880 0.01022 1.56005 A3 1.59176 -0.00217 -0.00142 -0.00880 -0.01022 1.58154 A4 1.90473 0.00068 0.00095 0.00334 0.00429 1.90902 A5 1.93385 0.00019 0.00069 -0.00052 0.00016 1.93401 A6 1.90473 0.00068 0.00095 0.00334 0.00429 1.90902 A7 1.93385 0.00019 0.00069 -0.00052 0.00016 1.93401 A8 2.12166 -0.00008 -0.00171 0.00073 -0.00098 2.12069 A9 1.59176 -0.00217 -0.00142 -0.00880 -0.01022 1.58154 A10 1.90473 0.00068 0.00095 0.00334 0.00429 1.90902 A11 1.93385 0.00019 0.00069 -0.00052 0.00016 1.93401 A12 1.90473 0.00068 0.00095 0.00334 0.00429 1.90902 A13 1.93385 0.00019 0.00069 -0.00052 0.00016 1.93401 A14 2.12166 -0.00008 -0.00171 0.00073 -0.00098 2.12069 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.93294 -0.00001 -0.00062 -0.00075 -0.00136 -1.93429 D3 1.96920 -0.00068 0.00028 -0.00437 -0.00408 1.96512 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.93294 -0.00001 -0.00062 -0.00075 -0.00136 -1.93429 D6 1.96920 -0.00068 0.00028 -0.00437 -0.00408 1.96512 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.93294 0.00001 0.00062 0.00075 0.00136 1.93429 D9 -1.96920 0.00068 -0.00028 0.00437 0.00408 -1.96512 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.93294 0.00001 0.00062 0.00075 0.00136 1.93429 D12 -1.96920 0.00068 -0.00028 0.00437 0.00408 -1.96512 Item Value Threshold Converged? Maximum Force 0.002173 0.000450 NO RMS Force 0.000945 0.000300 NO Maximum Displacement 0.021234 0.001800 NO RMS Displacement 0.008692 0.001200 NO Predicted change in Energy=-8.606963D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 -1.633186 2 17 0 0.000000 0.000000 1.633186 3 17 0 -2.681669 1.732112 0.000000 4 17 0 2.681669 -1.732112 0.000000 5 35 0 -0.796645 -3.296629 0.000000 6 35 0 0.796645 3.296629 0.000000 7 13 0 0.599910 -1.500229 0.000000 8 13 0 -0.599910 1.500229 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.266372 0.000000 3 Cl 3.585925 3.585925 0.000000 4 Cl 3.585925 3.585925 6.384844 0.000000 5 Br 3.764266 3.764266 5.370433 3.813971 0.000000 6 Br 3.764266 3.764266 3.813971 5.370433 6.783039 7 Al 2.297363 2.297363 4.606169 2.094633 2.275393 8 Al 2.297363 2.297363 2.094633 4.606169 4.800891 6 7 8 6 Br 0.000000 7 Al 4.800891 0.000000 8 Al 2.275393 3.231458 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 17 0 0.000000 0.000000 1.633186 2 17 0 0.000000 0.000000 -1.633186 3 17 0 -3.013500 -1.053744 0.000000 4 17 0 3.013500 1.053744 0.000000 5 35 0 0.000000 3.391519 0.000000 6 35 0 0.000000 -3.391519 0.000000 7 13 0 0.935519 1.317340 0.000000 8 13 0 -0.935519 -1.317340 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6255489 0.2261869 0.1893408 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 824.7037561191 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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= 5.47D-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 -0.000412 Ang= -0.05 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) 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=37730512. 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) = -2352.41628198 A.U. after 10 cycles NFock= 10 Conv=0.66D-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 17 0.000000000 0.000000000 0.000590052 2 17 0.000000000 0.000000000 -0.000590052 3 17 0.000060468 0.000206322 0.000000000 4 17 -0.000060468 -0.000206322 0.000000000 5 35 0.000060873 0.000366945 0.000000000 6 35 -0.000060873 -0.000366945 0.000000000 7 13 0.000793573 -0.000665577 0.000000000 8 13 -0.000793573 0.000665577 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000793573 RMS 0.000365775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000922186 RMS 0.000395257 Search for a local minimum. Step number 13 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 7 8 9 10 11 12 13 DE= -1.09D-04 DEPred=-8.61D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 3.26D-02 DXNew= 2.1961D+00 9.7926D-02 Trust test= 1.26D+00 RLast= 3.26D-02 DXMaxT set to 1.31D+00 ITU= 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.10120 0.10269 0.12604 0.15724 0.18141 Eigenvalues --- 0.18141 0.18232 0.18232 0.19569 0.19967 Eigenvalues --- 0.20362 0.22228 0.26313 0.30459 0.86944 Eigenvalues --- 2.53114 2.59856 2.84248 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-1.41040091D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.35277 -0.35277 Iteration 1 RMS(Cart)= 0.00533214 RMS(Int)= 0.00001329 Iteration 2 RMS(Cart)= 0.00001119 RMS(Int)= 0.00000822 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000822 ClnCor: largest displacement from symmetrization is 5.31D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34139 0.00006 -0.00018 0.00020 0.00002 4.34141 R2 4.34139 0.00006 -0.00018 0.00020 0.00002 4.34141 R3 4.34139 0.00006 -0.00018 0.00020 0.00002 4.34141 R4 4.34139 0.00006 -0.00018 0.00020 0.00002 4.34141 R5 3.95828 -0.00004 -0.00285 0.00182 -0.00104 3.95725 R6 3.95828 -0.00004 -0.00285 0.00182 -0.00104 3.95725 R7 4.29987 -0.00032 0.00477 -0.00376 0.00101 4.30088 R8 4.29987 -0.00032 0.00477 -0.00376 0.00101 4.30088 A1 1.56005 0.00092 0.00361 0.00318 0.00679 1.56684 A2 1.56005 0.00092 0.00361 0.00318 0.00679 1.56684 A3 1.58154 -0.00092 -0.00361 -0.00318 -0.00679 1.57475 A4 1.90902 0.00042 0.00152 0.00172 0.00325 1.91227 A5 1.93401 -0.00006 0.00006 -0.00106 -0.00102 1.93299 A6 1.90902 0.00042 0.00152 0.00172 0.00325 1.91227 A7 1.93401 -0.00006 0.00006 -0.00106 -0.00102 1.93299 A8 2.12069 -0.00003 -0.00035 0.00082 0.00047 2.12116 A9 1.58154 -0.00092 -0.00361 -0.00318 -0.00679 1.57475 A10 1.90902 0.00042 0.00152 0.00172 0.00325 1.91227 A11 1.93401 -0.00006 0.00006 -0.00106 -0.00102 1.93299 A12 1.90902 0.00042 0.00152 0.00172 0.00325 1.91227 A13 1.93401 -0.00006 0.00006 -0.00106 -0.00102 1.93299 A14 2.12069 -0.00003 -0.00035 0.00082 0.00047 2.12116 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.93429 -0.00017 -0.00048 -0.00088 -0.00135 -1.93564 D3 1.96512 -0.00046 -0.00144 -0.00266 -0.00409 1.96104 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.93429 -0.00017 -0.00048 -0.00088 -0.00135 -1.93564 D6 1.96512 -0.00046 -0.00144 -0.00266 -0.00409 1.96104 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.93429 0.00017 0.00048 0.00088 0.00135 1.93564 D9 -1.96512 0.00046 0.00144 0.00266 0.00409 -1.96104 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.93429 0.00017 0.00048 0.00088 0.00135 1.93564 D12 -1.96512 0.00046 0.00144 0.00266 0.00409 -1.96104 Item Value Threshold Converged? Maximum Force 0.000922 0.000450 NO RMS Force 0.000395 0.000300 NO Maximum Displacement 0.012519 0.001800 NO RMS Displacement 0.005330 0.001200 NO Predicted change in Energy=-1.926758D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 -1.627700 2 17 0 0.000000 0.000000 1.627700 3 17 0 -2.685637 1.738737 0.000000 4 17 0 2.685637 -1.738737 0.000000 5 35 0 -0.795285 -3.298666 0.000000 6 35 0 0.795285 3.298666 0.000000 7 13 0 0.604719 -1.504275 0.000000 8 13 0 -0.604719 1.504275 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.255400 0.000000 3 Cl 3.589604 3.589604 0.000000 4 Cl 3.589604 3.589604 6.398703 0.000000 5 Br 3.763387 3.763387 5.380414 3.814472 0.000000 6 Br 3.763387 3.763387 3.814472 5.380414 6.786361 7 Al 2.297376 2.297376 4.619910 2.094085 2.275928 8 Al 2.297376 2.297376 2.094085 4.619910 4.806720 6 7 8 6 Br 0.000000 7 Al 4.806720 0.000000 8 Al 2.275928 3.242548 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 17 0 0.000000 0.000000 1.627700 2 17 0 0.000000 0.000000 -1.627700 3 17 0 -3.018351 -1.060853 0.000000 4 17 0 3.018351 1.060853 0.000000 5 35 0 0.000000 3.393181 0.000000 6 35 0 0.000000 -3.393181 0.000000 7 13 0 0.940443 1.320642 0.000000 8 13 0 -0.940443 -1.320642 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6252689 0.2258855 0.1889270 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 824.3489100734 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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= 5.56D-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 -0.000191 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) (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=37730512. 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) = -2352.41630607 A.U. after 7 cycles NFock= 7 Conv=0.84D-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 17 0.000000000 0.000000000 -0.000119452 2 17 0.000000000 0.000000000 0.000119452 3 17 -0.000013744 0.000171113 0.000000000 4 17 0.000013744 -0.000171113 0.000000000 5 35 0.000188671 0.000414926 0.000000000 6 35 -0.000188671 -0.000414926 0.000000000 7 13 0.000259751 -0.000342275 0.000000000 8 13 -0.000259751 0.000342275 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000414926 RMS 0.000190640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000440867 RMS 0.000183860 Search for a local minimum. Step number 14 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 7 8 9 10 11 12 13 14 DE= -2.41D-05 DEPred=-1.93D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 1.76D-02 DXNew= 2.1961D+00 5.2779D-02 Trust test= 1.25D+00 RLast= 1.76D-02 DXMaxT set to 1.31D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.07892 0.10120 0.11638 0.14868 0.18095 Eigenvalues --- 0.18095 0.18169 0.18169 0.20017 0.20381 Eigenvalues --- 0.21069 0.23337 0.25638 0.30459 0.86944 Eigenvalues --- 2.53485 2.59555 2.84248 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-3.08348141D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.62504 -0.80851 0.18347 Iteration 1 RMS(Cart)= 0.00275813 RMS(Int)= 0.00000291 Iteration 2 RMS(Cart)= 0.00000264 RMS(Int)= 0.00000183 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000183 ClnCor: largest displacement from symmetrization is 2.03D-08 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34141 0.00014 0.00011 0.00092 0.00103 4.34244 R2 4.34141 0.00014 0.00011 0.00092 0.00103 4.34244 R3 4.34141 0.00014 0.00011 0.00092 0.00103 4.34244 R4 4.34141 0.00014 0.00011 0.00092 0.00103 4.34244 R5 3.95725 0.00003 0.00084 -0.00125 -0.00041 3.95684 R6 3.95725 0.00003 0.00084 -0.00125 -0.00041 3.95684 R7 4.30088 -0.00044 -0.00185 -0.00033 -0.00218 4.29870 R8 4.30088 -0.00044 -0.00185 -0.00033 -0.00218 4.29870 A1 1.56684 0.00010 0.00237 -0.00030 0.00207 1.56891 A2 1.56684 0.00010 0.00237 -0.00030 0.00207 1.56891 A3 1.57475 -0.00010 -0.00237 0.00030 -0.00207 1.57268 A4 1.91227 0.00021 0.00124 0.00095 0.00219 1.91446 A5 1.93299 -0.00014 -0.00067 -0.00088 -0.00155 1.93144 A6 1.91227 0.00021 0.00124 0.00095 0.00219 1.91446 A7 1.93299 -0.00014 -0.00067 -0.00088 -0.00155 1.93144 A8 2.12116 -0.00005 0.00047 -0.00025 0.00022 2.12138 A9 1.57475 -0.00010 -0.00237 0.00030 -0.00207 1.57268 A10 1.91227 0.00021 0.00124 0.00095 0.00219 1.91446 A11 1.93299 -0.00014 -0.00067 -0.00088 -0.00155 1.93144 A12 1.91227 0.00021 0.00124 0.00095 0.00219 1.91446 A13 1.93299 -0.00014 -0.00067 -0.00088 -0.00155 1.93144 A14 2.12116 -0.00005 0.00047 -0.00025 0.00022 2.12138 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.93564 -0.00022 -0.00059 -0.00126 -0.00185 -1.93750 D3 1.96104 -0.00022 -0.00181 -0.00097 -0.00277 1.95826 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.93564 -0.00022 -0.00059 -0.00126 -0.00185 -1.93750 D6 1.96104 -0.00022 -0.00181 -0.00097 -0.00277 1.95826 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.93564 0.00022 0.00059 0.00126 0.00185 1.93750 D9 -1.96104 0.00022 0.00181 0.00097 0.00277 -1.95826 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.93564 0.00022 0.00059 0.00126 0.00185 1.93750 D12 -1.96104 0.00022 0.00181 0.00097 0.00277 -1.95826 Item Value Threshold Converged? Maximum Force 0.000441 0.000450 YES RMS Force 0.000184 0.000300 YES Maximum Displacement 0.006949 0.001800 NO RMS Displacement 0.002759 0.001200 NO Predicted change in Energy=-4.276835D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 -1.626402 2 17 0 0.000000 0.000000 1.626402 3 17 0 -2.688105 1.742414 0.000000 4 17 0 2.688105 -1.742414 0.000000 5 35 0 -0.794287 -3.296677 0.000000 6 35 0 0.794287 3.296677 0.000000 7 13 0 0.607706 -1.505304 0.000000 8 13 0 -0.607706 1.505304 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.252804 0.000000 3 Cl 3.592645 3.592645 0.000000 4 Cl 3.592645 3.592645 6.406845 0.000000 5 Br 3.760872 3.760872 5.383213 3.813500 0.000000 6 Br 3.760872 3.760872 3.813500 5.383213 6.782027 7 Al 2.297919 2.297919 4.627098 2.093868 2.274774 8 Al 2.297919 2.297919 2.093868 4.627098 4.805605 6 7 8 6 Br 0.000000 7 Al 4.805605 0.000000 8 Al 2.274774 3.246689 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 17 0 0.000000 0.000000 1.626402 2 17 0 0.000000 0.000000 -1.626402 3 17 0 -3.021454 -1.064299 0.000000 4 17 0 3.021454 1.064299 0.000000 5 35 0 0.000000 3.391013 0.000000 6 35 0 0.000000 -3.391013 0.000000 7 13 0 0.943391 1.321083 0.000000 8 13 0 -0.943391 -1.321083 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6247414 0.2260278 0.1889366 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 824.1309934910 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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 -0.000062 Ang= -0.01 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=37730512. 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) = -2352.41631274 A.U. after 7 cycles NFock= 7 Conv=0.85D-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 17 0.000000000 0.000000000 -0.000211796 2 17 0.000000000 0.000000000 0.000211796 3 17 -0.000028120 0.000110773 0.000000000 4 17 0.000028120 -0.000110773 0.000000000 5 35 0.000028457 0.000119206 0.000000000 6 35 -0.000028457 -0.000119206 0.000000000 7 13 0.000165358 0.000066869 0.000000000 8 13 -0.000165358 -0.000066869 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211796 RMS 0.000093432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000167953 RMS 0.000102958 Search for a local minimum. Step number 15 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 7 8 9 10 11 12 13 14 15 DE= -6.67D-06 DEPred=-4.28D-06 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 1.02D-02 DXNew= 2.1961D+00 3.0680D-02 Trust test= 1.56D+00 RLast= 1.02D-02 DXMaxT set to 1.31D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05093 0.10120 0.11057 0.15063 0.18085 Eigenvalues --- 0.18085 0.18146 0.18146 0.19029 0.20036 Eigenvalues --- 0.20383 0.24601 0.26241 0.30459 0.86944 Eigenvalues --- 2.53611 2.59473 2.84248 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-1.05390336D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.14721 -1.64001 0.60563 -0.11283 Iteration 1 RMS(Cart)= 0.00221686 RMS(Int)= 0.00000197 Iteration 2 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000113 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000113 ClnCor: largest displacement from symmetrization is 1.13D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34244 0.00008 0.00111 -0.00025 0.00086 4.34330 R2 4.34244 0.00008 0.00111 -0.00025 0.00086 4.34330 R3 4.34244 0.00008 0.00111 -0.00025 0.00086 4.34330 R4 4.34244 0.00008 0.00111 -0.00025 0.00086 4.34330 R5 3.95684 0.00004 -0.00087 0.00071 -0.00016 3.95667 R6 3.95684 0.00004 -0.00087 0.00071 -0.00016 3.95667 R7 4.29870 -0.00011 -0.00147 0.00074 -0.00073 4.29797 R8 4.29870 -0.00011 -0.00147 0.00074 -0.00073 4.29797 A1 1.56891 -0.00013 0.00019 -0.00024 -0.00006 1.56886 A2 1.56891 -0.00013 0.00019 -0.00024 -0.00006 1.56886 A3 1.57268 0.00013 -0.00019 0.00024 0.00006 1.57274 A4 1.91446 0.00010 0.00139 0.00062 0.00201 1.91647 A5 1.93144 -0.00011 -0.00126 -0.00049 -0.00175 1.92969 A6 1.91446 0.00010 0.00139 0.00062 0.00201 1.91647 A7 1.93144 -0.00011 -0.00126 -0.00049 -0.00175 1.92969 A8 2.12138 -0.00005 -0.00009 -0.00032 -0.00041 2.12097 A9 1.57268 0.00013 -0.00019 0.00024 0.00006 1.57274 A10 1.91446 0.00010 0.00139 0.00062 0.00201 1.91647 A11 1.93144 -0.00011 -0.00126 -0.00049 -0.00175 1.92969 A12 1.91446 0.00010 0.00139 0.00062 0.00201 1.91647 A13 1.93144 -0.00011 -0.00126 -0.00049 -0.00175 1.92969 A14 2.12138 -0.00005 -0.00009 -0.00032 -0.00041 2.12097 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.93750 -0.00017 -0.00161 -0.00084 -0.00246 -1.93995 D3 1.95826 -0.00009 -0.00163 -0.00051 -0.00214 1.95613 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.93750 -0.00017 -0.00161 -0.00084 -0.00246 -1.93995 D6 1.95826 -0.00009 -0.00163 -0.00051 -0.00214 1.95613 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.93750 0.00017 0.00161 0.00084 0.00246 1.93995 D9 -1.95826 0.00009 0.00163 0.00051 0.00214 -1.95613 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.93750 0.00017 0.00161 0.00084 0.00246 1.93995 D12 -1.95826 0.00009 0.00163 0.00051 0.00214 -1.95613 Item Value Threshold Converged? Maximum Force 0.000168 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.004885 0.001800 NO RMS Displacement 0.002217 0.001200 NO Predicted change in Energy=-1.516253D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 -1.626771 2 17 0 0.000000 0.000000 1.626771 3 17 0 -2.690005 1.744999 0.000000 4 17 0 2.690005 -1.744999 0.000000 5 35 0 -0.793759 -3.294092 0.000000 6 35 0 0.793759 3.294092 0.000000 7 13 0 0.610064 -1.504646 0.000000 8 13 0 -0.610064 1.504646 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.253541 0.000000 3 Cl 3.595488 3.595488 0.000000 4 Cl 3.595488 3.595488 6.412846 0.000000 5 Br 3.758654 3.758654 5.384068 3.812650 0.000000 6 Br 3.758654 3.758654 3.812650 5.384068 6.776753 7 Al 2.298373 2.298373 4.631485 2.093782 2.274387 8 Al 2.298373 2.298373 2.093782 4.631485 4.802252 6 7 8 6 Br 0.000000 7 Al 4.802252 0.000000 8 Al 2.274387 3.247237 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 17 0 0.000000 0.000000 1.626771 2 17 0 0.000000 0.000000 -1.626771 3 17 0 -3.023936 -1.066285 0.000000 4 17 0 3.023936 1.066285 0.000000 5 35 0 0.000000 3.388376 0.000000 6 35 0 0.000000 -3.388376 0.000000 7 13 0 0.945566 1.319864 0.000000 8 13 0 -0.945566 -1.319864 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6240520 0.2262458 0.1890375 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 823.9425282646 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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= 1.000000 0.000000 0.000000 -0.000004 Ang= 0.00 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=37730512. 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) = -2352.41631558 A.U. after 7 cycles NFock= 7 Conv=0.55D-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 17 0.000000000 0.000000000 -0.000087229 2 17 0.000000000 0.000000000 0.000087229 3 17 -0.000008902 0.000029441 0.000000000 4 17 0.000008902 -0.000029441 0.000000000 5 35 -0.000032668 -0.000018414 0.000000000 6 35 0.000032668 0.000018414 0.000000000 7 13 0.000068809 0.000152146 0.000000000 8 13 -0.000068809 -0.000152146 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152146 RMS 0.000056158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000113902 RMS 0.000049428 Search for a local minimum. Step number 16 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 7 8 9 10 11 12 13 14 15 16 DE= -2.83D-06 DEPred=-1.52D-06 R= 1.87D+00 TightC=F SS= 1.41D+00 RLast= 8.67D-03 DXNew= 2.1961D+00 2.6010D-02 Trust test= 1.87D+00 RLast= 8.67D-03 DXMaxT set to 1.31D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.03812 0.10120 0.12269 0.14282 0.16295 Eigenvalues --- 0.18092 0.18092 0.18140 0.18140 0.20040 Eigenvalues --- 0.20378 0.23477 0.26334 0.30459 0.86944 Eigenvalues --- 2.53615 2.59484 2.84248 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.39300443D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.89017 -1.41269 0.57516 -0.05781 0.00518 Iteration 1 RMS(Cart)= 0.00100511 RMS(Int)= 0.00000127 Iteration 2 RMS(Cart)= 0.00000061 RMS(Int)= 0.00000119 ClnCor: largest displacement from symmetrization is 8.63D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34330 0.00000 0.00023 -0.00016 0.00007 4.34337 R2 4.34330 0.00000 0.00023 -0.00016 0.00007 4.34337 R3 4.34330 0.00000 0.00023 -0.00016 0.00007 4.34337 R4 4.34330 0.00000 0.00023 -0.00016 0.00007 4.34337 R5 3.95667 0.00001 0.00006 -0.00007 -0.00001 3.95666 R6 3.95667 0.00001 0.00006 -0.00007 -0.00001 3.95666 R7 4.29797 0.00004 0.00047 -0.00002 0.00045 4.29842 R8 4.29797 0.00004 0.00047 -0.00002 0.00045 4.29842 A1 1.56886 -0.00011 -0.00083 -0.00003 -0.00086 1.56800 A2 1.56886 -0.00011 -0.00083 -0.00003 -0.00086 1.56800 A3 1.57274 0.00011 0.00083 0.00003 0.00086 1.57360 A4 1.91647 0.00002 0.00079 0.00001 0.00080 1.91727 A5 1.92969 -0.00005 -0.00080 -0.00006 -0.00086 1.92883 A6 1.91647 0.00002 0.00079 0.00001 0.00080 1.91727 A7 1.92969 -0.00005 -0.00080 -0.00006 -0.00086 1.92883 A8 2.12097 -0.00001 -0.00045 0.00006 -0.00039 2.12058 A9 1.57274 0.00011 0.00083 0.00003 0.00086 1.57360 A10 1.91647 0.00002 0.00079 0.00001 0.00080 1.91727 A11 1.92969 -0.00005 -0.00080 -0.00006 -0.00086 1.92883 A12 1.91647 0.00002 0.00079 0.00001 0.00080 1.91727 A13 1.92969 -0.00005 -0.00080 -0.00006 -0.00086 1.92883 A14 2.12097 -0.00001 -0.00045 0.00006 -0.00039 2.12058 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.93995 -0.00006 -0.00128 -0.00003 -0.00131 -1.94127 D3 1.95613 -0.00002 -0.00065 -0.00006 -0.00071 1.95542 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.93995 -0.00006 -0.00128 -0.00003 -0.00131 -1.94127 D6 1.95613 -0.00002 -0.00065 -0.00006 -0.00071 1.95542 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.93995 0.00006 0.00128 0.00003 0.00131 1.94127 D9 -1.95613 0.00002 0.00065 0.00006 0.00071 -1.95542 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.93995 0.00006 0.00128 0.00003 0.00131 1.94127 D12 -1.95613 0.00002 0.00065 0.00006 0.00071 -1.95542 Item Value Threshold Converged? Maximum Force 0.000114 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.002625 0.001800 NO RMS Displacement 0.001005 0.001200 YES Predicted change in Energy=-3.041216D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 -1.627498 2 17 0 0.000000 0.000000 1.627498 3 17 0 -2.690588 1.745568 0.000000 4 17 0 2.690588 -1.745568 0.000000 5 35 0 -0.793815 -3.292703 0.000000 6 35 0 0.793815 3.292703 0.000000 7 13 0 0.610840 -1.503605 0.000000 8 13 0 -0.610840 1.503605 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.254995 0.000000 3 Cl 3.596529 3.596529 0.000000 4 Cl 3.596529 3.596529 6.414444 0.000000 5 Br 3.757763 3.757763 5.383486 3.812439 0.000000 6 Br 3.757763 3.757763 3.812439 5.383486 6.774078 7 Al 2.298413 2.298413 4.632122 2.093777 2.274626 8 Al 2.298413 2.298413 2.093777 4.632122 4.799797 6 7 8 6 Br 0.000000 7 Al 4.799797 0.000000 8 Al 2.274626 3.245892 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 17 0 0.000000 0.000000 1.627498 2 17 0 0.000000 0.000000 -1.627498 3 17 0 -3.024756 -1.066362 0.000000 4 17 0 3.024756 1.066362 0.000000 5 35 0 0.000000 3.387039 0.000000 6 35 0 0.000000 -3.387039 0.000000 7 13 0 0.946224 1.318565 0.000000 8 13 0 -0.946224 -1.318565 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6236929 0.2263801 0.1891217 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 823.8951050469 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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= 1.000000 0.000000 0.000000 0.000031 Ang= 0.00 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=37730512. 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) = -2352.41631613 A.U. after 6 cycles NFock= 6 Conv=0.86D-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 17 0.000000000 0.000000000 0.000021841 2 17 0.000000000 0.000000000 -0.000021841 3 17 0.000006454 -0.000011106 0.000000000 4 17 -0.000006454 0.000011106 0.000000000 5 35 -0.000002461 0.000003274 0.000000000 6 35 0.000002461 -0.000003274 0.000000000 7 13 0.000012189 0.000022074 0.000000000 8 13 -0.000012189 -0.000022074 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022074 RMS 0.000010387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019301 RMS 0.000009352 Search for a local minimum. Step number 17 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 7 8 9 10 11 12 13 14 15 16 17 DE= -5.54D-07 DEPred=-3.04D-07 R= 1.82D+00 Trust test= 1.82D+00 RLast= 4.26D-03 DXMaxT set to 1.31D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.03672 0.10120 0.10822 0.14063 0.15305 Eigenvalues --- 0.18102 0.18102 0.18144 0.18144 0.20035 Eigenvalues --- 0.20373 0.21384 0.25242 0.30459 0.86944 Eigenvalues --- 2.53567 2.59523 2.84248 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 2.38317 -2.56496 1.84234 -0.70742 0.04687 Iteration 1 RMS(Cart)= 0.00019673 RMS(Int)= 0.00000161 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000161 ClnCor: largest displacement from symmetrization is 6.54D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34337 -0.00002 -0.00024 0.00002 -0.00022 4.34315 R2 4.34337 -0.00002 -0.00024 0.00002 -0.00022 4.34315 R3 4.34337 -0.00002 -0.00024 0.00002 -0.00022 4.34315 R4 4.34337 -0.00002 -0.00024 0.00002 -0.00022 4.34315 R5 3.95666 -0.00001 -0.00004 -0.00002 -0.00006 3.95660 R6 3.95666 -0.00001 -0.00004 -0.00002 -0.00006 3.95660 R7 4.29842 0.00000 0.00000 0.00001 0.00001 4.29843 R8 4.29842 0.00000 0.00000 0.00001 0.00001 4.29843 A1 1.56800 -0.00001 -0.00007 0.00000 -0.00007 1.56792 A2 1.56800 -0.00001 -0.00007 0.00000 -0.00007 1.56792 A3 1.57360 0.00001 0.00007 0.00000 0.00007 1.57367 A4 1.91727 0.00000 0.00003 -0.00001 0.00002 1.91729 A5 1.92883 -0.00001 -0.00010 -0.00002 -0.00012 1.92871 A6 1.91727 0.00000 0.00003 -0.00001 0.00002 1.91729 A7 1.92883 -0.00001 -0.00010 -0.00002 -0.00012 1.92871 A8 2.12058 0.00001 0.00006 0.00005 0.00011 2.12069 A9 1.57360 0.00001 0.00007 0.00000 0.00007 1.57367 A10 1.91727 0.00000 0.00003 -0.00001 0.00002 1.91729 A11 1.92883 -0.00001 -0.00010 -0.00002 -0.00012 1.92871 A12 1.91727 0.00000 0.00003 -0.00001 0.00002 1.91729 A13 1.92883 -0.00001 -0.00010 -0.00002 -0.00012 1.92871 A14 2.12058 0.00001 0.00006 0.00005 0.00011 2.12069 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.94127 0.00000 -0.00007 0.00001 -0.00005 -1.94132 D3 1.95542 -0.00001 -0.00010 -0.00002 -0.00012 1.95530 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.94127 0.00000 -0.00007 0.00001 -0.00005 -1.94132 D6 1.95542 -0.00001 -0.00010 -0.00002 -0.00012 1.95530 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.94127 0.00000 0.00007 -0.00001 0.00005 1.94132 D9 -1.95542 0.00001 0.00010 0.00002 0.00012 -1.95530 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.94127 0.00000 0.00007 -0.00001 0.00005 1.94132 D12 -1.95542 0.00001 0.00010 0.00002 0.00012 -1.95530 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000580 0.001800 YES RMS Displacement 0.000197 0.001200 YES Predicted change in Energy=-3.812453D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 2.2984 -DE/DX = 0.0 ! ! R2 R(1,8) 2.2984 -DE/DX = 0.0 ! ! R3 R(2,7) 2.2984 -DE/DX = 0.0 ! ! R4 R(2,8) 2.2984 -DE/DX = 0.0 ! ! R5 R(3,8) 2.0938 -DE/DX = 0.0 ! ! R6 R(4,7) 2.0938 -DE/DX = 0.0 ! ! R7 R(5,7) 2.2746 -DE/DX = 0.0 ! ! R8 R(6,8) 2.2746 -DE/DX = 0.0 ! ! A1 A(7,1,8) 89.8395 -DE/DX = 0.0 ! ! A2 A(7,2,8) 89.8395 -DE/DX = 0.0 ! ! A3 A(1,7,2) 90.1605 -DE/DX = 0.0 ! ! A4 A(1,7,4) 109.8516 -DE/DX = 0.0 ! ! A5 A(1,7,5) 110.5138 -DE/DX = 0.0 ! ! A6 A(2,7,4) 109.8516 -DE/DX = 0.0 ! ! A7 A(2,7,5) 110.5138 -DE/DX = 0.0 ! ! A8 A(4,7,5) 121.5 -DE/DX = 0.0 ! ! A9 A(1,8,2) 90.1605 -DE/DX = 0.0 ! ! A10 A(1,8,3) 109.8516 -DE/DX = 0.0 ! ! A11 A(1,8,6) 110.5138 -DE/DX = 0.0 ! ! A12 A(2,8,3) 109.8516 -DE/DX = 0.0 ! ! A13 A(2,8,6) 110.5138 -DE/DX = 0.0 ! ! A14 A(3,8,6) 121.5 -DE/DX = 0.0 ! ! D1 D(8,1,7,2) 0.0 -DE/DX = 0.0 ! ! D2 D(8,1,7,4) -111.2263 -DE/DX = 0.0 ! ! D3 D(8,1,7,5) 112.0373 -DE/DX = 0.0 ! ! D4 D(7,1,8,2) 0.0 -DE/DX = 0.0 ! ! D5 D(7,1,8,3) -111.2263 -DE/DX = 0.0 ! ! D6 D(7,1,8,6) 112.0373 -DE/DX = 0.0 ! ! D7 D(8,2,7,1) 0.0 -DE/DX = 0.0 ! ! D8 D(8,2,7,4) 111.2263 -DE/DX = 0.0 ! ! D9 D(8,2,7,5) -112.0373 -DE/DX = 0.0 ! ! D10 D(7,2,8,1) 0.0 -DE/DX = 0.0 ! ! D11 D(7,2,8,3) 111.2263 -DE/DX = 0.0 ! ! D12 D(7,2,8,6) -112.0373 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 -1.627498 2 17 0 0.000000 0.000000 1.627498 3 17 0 -2.690588 1.745568 0.000000 4 17 0 2.690588 -1.745568 0.000000 5 35 0 -0.793815 -3.292703 0.000000 6 35 0 0.793815 3.292703 0.000000 7 13 0 0.610840 -1.503605 0.000000 8 13 0 -0.610840 1.503605 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.254995 0.000000 3 Cl 3.596529 3.596529 0.000000 4 Cl 3.596529 3.596529 6.414444 0.000000 5 Br 3.757763 3.757763 5.383486 3.812439 0.000000 6 Br 3.757763 3.757763 3.812439 5.383486 6.774078 7 Al 2.298413 2.298413 4.632122 2.093777 2.274626 8 Al 2.298413 2.298413 2.093777 4.632122 4.799797 6 7 8 6 Br 0.000000 7 Al 4.799797 0.000000 8 Al 2.274626 3.245892 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 17 0 0.000000 0.000000 1.627498 2 17 0 0.000000 0.000000 -1.627498 3 17 0 -3.024756 -1.066362 0.000000 4 17 0 3.024756 1.066362 0.000000 5 35 0 0.000000 3.387039 0.000000 6 35 0 0.000000 -3.387039 0.000000 7 13 0 0.946224 1.318565 0.000000 8 13 0 -0.946224 -1.318565 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6236929 0.2263801 0.1891217 ********************************************************************** 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 -- -101.59180-101.59178-101.53724-101.53723 -56.16349 Alpha occ. eigenvalues -- -56.16347 -9.52752 -9.52747 -9.47100 -9.47098 Alpha occ. eigenvalues -- -7.28550 -7.28548 -7.28462 -7.28461 -7.28119 Alpha occ. eigenvalues -- -7.28116 -7.23062 -7.23062 -7.22596 -7.22595 Alpha occ. eigenvalues -- -7.22574 -7.22574 -4.25133 -4.25131 -2.80531 Alpha occ. eigenvalues -- -2.80531 -2.80452 -2.80449 -2.80281 -2.80280 Alpha occ. eigenvalues -- -0.91060 -0.88771 -0.83729 -0.83555 -0.78032 Alpha occ. eigenvalues -- -0.77931 -0.51119 -0.50841 -0.46388 -0.43346 Alpha occ. eigenvalues -- -0.42998 -0.41232 -0.40893 -0.40137 -0.38861 Alpha occ. eigenvalues -- -0.37179 -0.35665 -0.35273 -0.34933 -0.34826 Alpha occ. eigenvalues -- -0.32585 -0.32054 -0.32037 -0.31846 Alpha virt. eigenvalues -- -0.06389 -0.04774 -0.03208 0.01407 0.01976 Alpha virt. eigenvalues -- 0.02802 0.03040 0.05050 0.08434 0.11546 Alpha virt. eigenvalues -- 0.13243 0.14620 0.15187 0.16966 0.18323 Alpha virt. eigenvalues -- 0.19611 0.27907 0.32942 0.33018 0.33247 Alpha virt. eigenvalues -- 0.33679 0.35198 0.37258 0.37429 0.37833 Alpha virt. eigenvalues -- 0.41237 0.43371 0.44141 0.47424 0.47874 Alpha virt. eigenvalues -- 0.49369 0.52522 0.53261 0.53314 0.53583 Alpha virt. eigenvalues -- 0.54347 0.55213 0.55372 0.58854 0.61790 Alpha virt. eigenvalues -- 0.61942 0.63473 0.63952 0.64570 0.64674 Alpha virt. eigenvalues -- 0.67043 0.68872 0.74329 0.79836 0.80542 Alpha virt. eigenvalues -- 0.81852 0.84457 0.84682 0.84804 0.85497 Alpha virt. eigenvalues -- 0.85651 0.86734 0.89808 0.95094 0.95464 Alpha virt. eigenvalues -- 0.96892 0.97989 1.05149 1.06554 1.09192 Alpha virt. eigenvalues -- 1.14449 1.25522 1.25844 19.29793 19.40995 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.884188 -0.049992 -0.018500 -0.018500 -0.018004 -0.018004 2 Cl -0.049992 16.884188 -0.018500 -0.018500 -0.018004 -0.018004 3 Cl -0.018500 -0.018500 16.822983 -0.000003 0.000002 -0.017323 4 Cl -0.018500 -0.018500 -0.000003 16.822983 -0.017323 0.000002 5 Br -0.018004 -0.018004 0.000002 -0.017323 6.756398 -0.000003 6 Br -0.018004 -0.018004 -0.017323 0.000002 -0.000003 6.756398 7 Al 0.199076 0.199076 -0.004645 0.419898 0.448378 -0.001686 8 Al 0.199076 0.199076 0.419898 -0.004645 -0.001686 0.448378 7 8 1 Cl 0.199076 0.199076 2 Cl 0.199076 0.199076 3 Cl -0.004645 0.419898 4 Cl 0.419898 -0.004645 5 Br 0.448378 -0.001686 6 Br -0.001686 0.448378 7 Al 11.291166 -0.044274 8 Al -0.044274 11.291166 Mulliken charges: 1 1 Cl -0.159341 2 Cl -0.159341 3 Cl -0.183912 4 Cl -0.183912 5 Br -0.149758 6 Br -0.149758 7 Al 0.493011 8 Al 0.493011 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.159341 2 Cl -0.159341 3 Cl -0.183912 4 Cl -0.183912 5 Br -0.149758 6 Br -0.149758 7 Al 0.493011 8 Al 0.493011 Electronic spatial extent (au): = 2637.2692 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= -114.8589 YY= -116.6706 ZZ= -102.9108 XY= -0.8489 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3788 YY= -5.1905 ZZ= 8.5693 XY= -0.8489 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= -1719.1849 YYYY= -2782.4710 ZZZZ= -521.5117 XXXY= -371.3826 XXXZ= 0.0000 YYYX= -363.6099 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -735.9252 XXZZ= -364.0723 YYZZ= -530.7547 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -103.8422 N-N= 8.238951050469D+02 E-N=-7.231218090853D+03 KE= 2.329923579728D+03 Symmetry AG KE= 1.006872139533D+03 Symmetry BG KE= 1.577370022190D+02 Symmetry AU KE= 4.362802816117D+02 Symmetry BU KE= 7.290341563641D+02 1\1\GINC-CX1-15-34-1\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\20-Oct-2013 \0\\# opt b3lyp/gen geom=connectivity pseudo=read gfinput\\Al2Cl4Br2 A Optimisation C2h sym\\0,1\Cl,0.,0.,-1.6274976178\Cl,0.,0.,1.627497617 8\Cl,-2.6905882905,1.7455683185,0.\Cl,2.6905882905,-1.7455683185,0.\Br ,-0.7938148519,-3.2927027786,0.\Br,0.7938148519,3.2927027786,0.\Al,0.6 10839728,-1.5036051321,0.\Al,-0.610839728,1.5036051321,0.\\Version=ES6 4L-G09RevD.01\State=1-AG\HF=-2352.4163161\RMSD=8.647e-09\RMSF=1.039e-0 5\Dipole=0.,0.,0.\Quadrupole=-2.2984433,-4.0726193,6.3710626,0.254927, 0.,0.\PG=C02H [C2(Cl1.Cl1),SGH(Al2Br2Cl2)]\\@ COLLEGE PROFESSOR: SOMEONE WHO TALKS IN OTHER PEOPLE'S SLEEP. Job cpu time: 0 days 0 hours 7 minutes 12.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sun Oct 20 12:07:38 2013.