Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/103811/Gau-2983.inp" -scrdir="/home/scan-user-1/run/103811/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 2984. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 15-Dec-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8474488.cx1b/rwf ---------------------------------------------------------------------- # opt b3lyp/gen geom=connectivity integral=grid=ultrafine pseudo=read gfinput ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,75=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- Al2Cl4Br2 optimisation6 ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 0. 2.22967 Al 0. 0. -1.01171 Cl 0. -1.62742 0.60936 Cl 0. 1.62742 0.60936 Cl -1.99258 0. 3.13074 Br 2.09602 0. -2.04281 Cl 1.99258 0. 3.13074 Br -2.09602 0. -2.04281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2965 estimate D2E/DX2 ! ! R2 R(1,4) 2.2965 estimate D2E/DX2 ! ! R3 R(1,5) 2.1868 estimate D2E/DX2 ! ! R4 R(1,7) 2.1868 estimate D2E/DX2 ! ! R5 R(2,3) 2.297 estimate D2E/DX2 ! ! R6 R(2,4) 2.297 estimate D2E/DX2 ! ! R7 R(2,6) 2.3359 estimate D2E/DX2 ! ! R8 R(2,8) 2.3359 estimate D2E/DX2 ! ! A1 A(3,1,4) 90.251 estimate D2E/DX2 ! ! A2 A(3,1,5) 106.9009 estimate D2E/DX2 ! ! A3 A(3,1,7) 106.9009 estimate D2E/DX2 ! ! A4 A(4,1,5) 106.9009 estimate D2E/DX2 ! ! A5 A(4,1,7) 106.9009 estimate D2E/DX2 ! ! A6 A(5,1,7) 131.3338 estimate D2E/DX2 ! ! A7 A(3,2,4) 90.2239 estimate D2E/DX2 ! ! A8 A(3,2,6) 108.1506 estimate D2E/DX2 ! ! A9 A(3,2,8) 108.1506 estimate D2E/DX2 ! ! A10 A(4,2,6) 108.1506 estimate D2E/DX2 ! ! A11 A(4,2,8) 108.1506 estimate D2E/DX2 ! ! A12 A(6,2,8) 127.6118 estimate D2E/DX2 ! ! A13 A(1,3,2) 89.7625 estimate D2E/DX2 ! ! A14 A(1,4,2) 89.7625 estimate D2E/DX2 ! ! D1 D(4,1,3,2) 0.0 estimate D2E/DX2 ! ! D2 D(5,1,3,2) 107.7687 estimate D2E/DX2 ! ! D3 D(7,1,3,2) -107.7687 estimate D2E/DX2 ! ! D4 D(3,1,4,2) 0.0 estimate D2E/DX2 ! ! D5 D(5,1,4,2) -107.7687 estimate D2E/DX2 ! ! D6 D(7,1,4,2) 107.7687 estimate D2E/DX2 ! ! D7 D(4,2,3,1) 0.0 estimate D2E/DX2 ! ! D8 D(6,2,3,1) 109.2149 estimate D2E/DX2 ! ! D9 D(8,2,3,1) -109.2149 estimate D2E/DX2 ! ! D10 D(3,2,4,1) 0.0 estimate D2E/DX2 ! ! D11 D(6,2,4,1) -109.2149 estimate D2E/DX2 ! ! D12 D(8,2,4,1) 109.2149 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 2.229671 2 13 0 0.000000 0.000000 -1.011713 3 17 0 0.000000 -1.627423 0.609362 4 17 0 0.000000 1.627423 0.609362 5 17 0 -1.992578 0.000000 3.130741 6 35 0 2.096020 0.000000 -2.042814 7 17 0 1.992578 0.000000 3.130741 8 35 0 -2.096020 0.000000 -2.042814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.241384 0.000000 3 Cl 2.296499 2.297039 0.000000 4 Cl 2.296499 2.297039 3.254846 0.000000 5 Cl 2.186845 4.596769 3.602252 3.602252 0.000000 6 Br 4.758931 2.335909 3.751779 3.751779 6.594111 7 Cl 2.186845 4.596769 3.602252 3.602252 3.985155 8 Br 4.758931 2.335909 3.751779 3.751779 5.174588 6 7 8 6 Br 0.000000 7 Cl 5.174588 0.000000 8 Br 4.192040 6.594111 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[C2(AlAl),SGV(Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 2.229671 2 13 0 0.000000 0.000000 -1.011713 3 17 0 -1.627423 0.000000 0.609362 4 17 0 1.627423 0.000000 0.609362 5 17 0 0.000000 1.992578 3.130741 6 35 0 0.000000 -2.096020 -2.042814 7 17 0 0.000000 -1.992578 3.130741 8 35 0 0.000000 2.096020 -2.042814 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4370533 0.2947007 0.2020901 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 7 17 No pseudopotential on this center. 8 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** There are 54 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 29 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 50 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 28 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 822.5137438048 Hartrees. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4229. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.05D-02 NBF= 50 14 28 32 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 50 14 28 32 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B1) (A1) (B2) (A2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (B2) (A2) Virtual (A1) (A1) (B1) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (B1) (B2) (A1) (A1) (A1) (B2) (A1) (A2) (B2) (A2) (A1) (B1) (B1) (A1) (B2) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (A2) (A1) (B1) (B1) (B1) (B2) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (A1) (A2) (B1) (B2) (A2) (B2) (A1) (B1) (A2) (B2) (B1) (A1) (A1) (A2) (B2) (A1) (A1) (B1) (B1) (B2) (A1) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=37771532. 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) = -2352.40720045 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0098 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (A1) (B1) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (A1) (A2) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (A1) (A2) (A1) (B2) (A2) (B2) (B1) (A1) (A1) (B2) (A2) (B1) (B1) (B1) (B2) (A1) (B2) (B1) (A1) (A1) (B2) (A1) (A1) (A2) (B1) (A2) (B2) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (A2) (B2) (A1) (A1) (A1) (B1) (B1) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.59328-101.59325-101.53930-101.53929 -56.17994 Alpha occ. eigenvalues -- -56.17157 -9.52905 -9.52899 -9.47136 -9.47134 Alpha occ. eigenvalues -- -7.28711 -7.28709 -7.28613 -7.28612 -7.28261 Alpha occ. eigenvalues -- -7.28258 -7.23147 -7.23147 -7.22621 -7.22619 Alpha occ. eigenvalues -- -7.22613 -7.22611 -4.26294 -4.25857 -2.81753 Alpha occ. eigenvalues -- -2.81674 -2.81391 -2.81254 -2.81182 -2.80998 Alpha occ. eigenvalues -- -0.91213 -0.88939 -0.83160 -0.82610 -0.78005 Alpha occ. eigenvalues -- -0.77296 -0.51354 -0.50953 -0.46553 -0.43437 Alpha occ. eigenvalues -- -0.42369 -0.41385 -0.40249 -0.39719 -0.39414 Alpha occ. eigenvalues -- -0.36662 -0.35170 -0.35051 -0.34353 -0.33982 Alpha occ. eigenvalues -- -0.32676 -0.32522 -0.31766 -0.31374 Alpha virt. eigenvalues -- -0.08396 -0.06472 -0.04175 -0.00390 0.00946 Alpha virt. eigenvalues -- 0.01657 0.03257 0.05020 0.08230 0.11433 Alpha virt. eigenvalues -- 0.12846 0.14415 0.14799 0.16772 0.17456 Alpha virt. eigenvalues -- 0.18907 0.27203 0.31869 0.33029 0.33747 Alpha virt. eigenvalues -- 0.33920 0.37064 0.37463 0.37510 0.37991 Alpha virt. eigenvalues -- 0.42046 0.43998 0.44389 0.46003 0.49112 Alpha virt. eigenvalues -- 0.50182 0.51655 0.51743 0.53244 0.53784 Alpha virt. eigenvalues -- 0.54775 0.54991 0.55328 0.56710 0.57259 Alpha virt. eigenvalues -- 0.59353 0.61258 0.61627 0.63294 0.66163 Alpha virt. eigenvalues -- 0.66900 0.69177 0.75888 0.79637 0.80304 Alpha virt. eigenvalues -- 0.82392 0.82671 0.85067 0.85446 0.85476 Alpha virt. eigenvalues -- 0.85543 0.85926 0.89126 0.89858 0.95659 Alpha virt. eigenvalues -- 0.95848 0.95911 1.04132 1.06771 1.09067 Alpha virt. eigenvalues -- 1.14214 1.20110 1.22180 19.16005 19.45872 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.238513 -0.042320 0.205322 0.205322 0.389061 -0.001831 2 Al -0.042320 11.312930 0.195603 0.195603 -0.003059 0.420247 3 Cl 0.205322 0.195603 16.875995 -0.048470 -0.019142 -0.018798 4 Cl 0.205322 0.195603 -0.048470 16.875995 -0.019142 -0.018798 5 Cl 0.389061 -0.003059 -0.019142 -0.019142 16.893226 -0.000003 6 Br -0.001831 0.420247 -0.018798 -0.018798 -0.000003 6.805776 7 Cl 0.389061 -0.003059 -0.019142 -0.019142 -0.007794 -0.000022 8 Br -0.001831 0.420247 -0.018798 -0.018798 -0.000022 -0.011012 7 8 1 Al 0.389061 -0.001831 2 Al -0.003059 0.420247 3 Cl -0.019142 -0.018798 4 Cl -0.019142 -0.018798 5 Cl -0.007794 -0.000022 6 Br -0.000022 -0.011012 7 Cl 16.893226 -0.000003 8 Br -0.000003 6.805776 Mulliken charges: 1 1 Al 0.618703 2 Al 0.503808 3 Cl -0.152571 4 Cl -0.152571 5 Cl -0.233126 6 Br -0.175558 7 Cl -0.233126 8 Br -0.175558 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.618703 2 Al 0.503808 3 Cl -0.152571 4 Cl -0.152571 5 Cl -0.233126 6 Br -0.175558 7 Cl -0.233126 8 Br -0.175558 Electronic spatial extent (au): = 2995.2037 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.2601 Tot= 0.2601 Quadrupole moment (field-independent basis, Debye-Ang): XX= -103.1418 YY= -117.3737 ZZ= -115.5131 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.8677 YY= -5.3642 ZZ= -3.5035 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -151.8608 XYY= 0.0000 XXY= 0.0000 XXZ= -44.1307 XZZ= 0.0000 YZZ= 0.0000 YYZ= -54.2355 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -521.5447 YYYY= -1547.4398 ZZZZ= -3031.6161 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -355.0813 XXZZ= -559.0494 YYZZ= -798.3339 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.225137438048D+02 E-N=-7.228013182872D+03 KE= 2.329607085135D+03 Symmetry A1 KE= 1.231904426667D+03 Symmetry A2 KE= 9.270773989993D+01 Symmetry B1 KE= 5.013238559496D+02 Symmetry B2 KE= 5.036710626181D+02 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4229. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000000000 0.012460243 2 13 0.000000000 0.000000000 -0.008254552 3 17 0.000000000 -0.001148779 0.000827223 4 17 0.000000000 0.001148779 0.000827223 5 17 0.026026758 0.000000000 -0.006627693 6 35 -0.013939068 0.000000000 0.003697624 7 17 -0.026026758 0.000000000 -0.006627693 8 35 0.013939068 0.000000000 0.003697624 ------------------------------------------------------------------- Cartesian Forces: Max 0.026026758 RMS 0.009322867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026445561 RMS 0.007786759 Search for a local minimum. Step number 1 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.09975 0.09975 0.10739 0.13274 Eigenvalues --- 0.13274 0.13372 0.13372 0.14780 0.14780 Eigenvalues --- 0.15151 0.15754 0.16719 0.17290 0.18263 Eigenvalues --- 0.19705 0.19705 0.25000 RFO step: Lambda=-1.17254728D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05295062 RMS(Int)= 0.00060457 Iteration 2 RMS(Cart)= 0.00098054 RMS(Int)= 0.00007879 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00007879 ClnCor: largest displacement from symmetrization is 7.62D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33975 -0.00010 0.00000 -0.00095 -0.00094 4.33882 R2 4.33975 -0.00010 0.00000 -0.00095 -0.00094 4.33882 R3 4.13254 -0.02645 0.00000 -0.12667 -0.12667 4.00587 R4 4.13254 -0.02645 0.00000 -0.12667 -0.12667 4.00587 R5 4.34078 0.00094 0.00000 0.00620 0.00618 4.34696 R6 4.34078 0.00094 0.00000 0.00620 0.00618 4.34696 R7 4.41423 -0.01414 0.00000 -0.12684 -0.12684 4.28739 R8 4.41423 -0.01414 0.00000 -0.12684 -0.12684 4.28739 A1 1.57518 0.00095 0.00000 0.00873 0.00867 1.58384 A2 1.86577 0.00302 0.00000 0.01580 0.01566 1.88143 A3 1.86577 0.00302 0.00000 0.01580 0.01566 1.88143 A4 1.86577 0.00302 0.00000 0.01580 0.01566 1.88143 A5 1.86577 0.00302 0.00000 0.01580 0.01566 1.88143 A6 2.29221 -0.00943 0.00000 -0.05100 -0.05096 2.24125 A7 1.57470 0.00047 0.00000 0.00542 0.00535 1.58005 A8 1.88758 0.00195 0.00000 0.01015 0.01009 1.89768 A9 1.88758 0.00195 0.00000 0.01015 0.01009 1.89768 A10 1.88758 0.00195 0.00000 0.01015 0.01009 1.89768 A11 1.88758 0.00195 0.00000 0.01015 0.01009 1.89768 A12 2.22725 -0.00607 0.00000 -0.03313 -0.03311 2.19414 A13 1.56665 -0.00071 0.00000 -0.00707 -0.00701 1.55965 A14 1.56665 -0.00071 0.00000 -0.00707 -0.00701 1.55965 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.88092 0.00379 0.00000 0.02100 0.02115 1.90207 D3 -1.88092 -0.00379 0.00000 -0.02100 -0.02115 -1.90207 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.88092 -0.00379 0.00000 -0.02100 -0.02115 -1.90207 D6 1.88092 0.00379 0.00000 0.02100 0.02115 1.90207 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.90616 0.00245 0.00000 0.01383 0.01389 1.92005 D9 -1.90616 -0.00245 0.00000 -0.01383 -0.01389 -1.92005 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.90616 -0.00245 0.00000 -0.01383 -0.01389 -1.92005 D12 1.90616 0.00245 0.00000 0.01383 0.01389 1.92005 Item Value Threshold Converged? Maximum Force 0.026446 0.000450 NO RMS Force 0.007787 0.000300 NO Maximum Displacement 0.158654 0.001800 NO RMS Displacement 0.052736 0.001200 NO Predicted change in Energy=-6.289766D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 2.219924 2 13 0 0.000000 0.000000 -1.011992 3 17 0 0.000000 -1.634076 0.607030 4 17 0 0.000000 1.634076 0.607030 5 17 0 -1.908621 0.000000 3.142301 6 35 0 2.018937 0.000000 -2.047029 7 17 0 1.908621 0.000000 3.142301 8 35 0 -2.018937 0.000000 -2.047029 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.231916 0.000000 3 Cl 2.296004 2.300312 0.000000 4 Cl 2.296004 2.300312 3.268152 0.000000 5 Cl 2.119815 4.571760 3.569404 3.569404 0.000000 6 Br 4.720487 2.268790 3.713534 3.713534 6.508061 7 Cl 2.119815 4.571760 3.569404 3.569404 3.817243 8 Br 4.720487 2.268790 3.713534 3.713534 5.190503 6 7 8 6 Br 0.000000 7 Cl 5.190503 0.000000 8 Br 4.037873 6.508061 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[C2(AlAl),SGV(Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 2.220605 2 13 0 0.000000 0.000000 -1.011311 3 17 0 -1.634076 0.000000 0.607710 4 17 0 1.634076 0.000000 0.607710 5 17 0 0.000000 1.908621 3.142982 6 35 0 0.000000 -2.018937 -2.046348 7 17 0 0.000000 -1.908621 3.142982 8 35 0 0.000000 2.018937 -2.046348 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4658393 0.2933475 0.2076176 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 54 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 29 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 50 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 28 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 831.6816571136 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+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= 703 LenP2D= 4254. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.00D-02 NBF= 50 14 28 32 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 50 14 28 32 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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=37771532. 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) = -2352.41465123 A.U. after 11 cycles NFock= 11 Conv=0.20D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4254. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000000000 0.002366750 2 13 0.000000000 0.000000000 0.003555755 3 17 0.000000000 -0.000374835 0.000397655 4 17 0.000000000 0.000374835 0.000397655 5 17 0.009528562 0.000000000 -0.000635080 6 35 0.000837072 0.000000000 -0.002723828 7 17 -0.009528562 0.000000000 -0.000635080 8 35 -0.000837072 0.000000000 -0.002723828 ------------------------------------------------------------------- Cartesian Forces: Max 0.009528562 RMS 0.003010230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008855585 RMS 0.003003237 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= -7.45D-03 DEPred=-6.29D-03 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 2.69D-01 DXNew= 5.0454D-01 8.0603D-01 Trust test= 1.18D+00 RLast= 2.69D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.09975 0.10484 0.11302 0.12762 Eigenvalues --- 0.13468 0.13468 0.13499 0.13499 0.14780 Eigenvalues --- 0.14816 0.15104 0.15740 0.17061 0.17908 Eigenvalues --- 0.18609 0.19705 0.25270 RFO step: Lambda=-1.65860411D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.25735. Iteration 1 RMS(Cart)= 0.03680640 RMS(Int)= 0.00047006 Iteration 2 RMS(Cart)= 0.00053077 RMS(Int)= 0.00007526 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00007526 ClnCor: largest displacement from symmetrization is 6.69D-11 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33882 0.00041 -0.00024 0.00312 0.00290 4.34172 R2 4.33882 0.00041 -0.00024 0.00312 0.00290 4.34172 R3 4.00587 -0.00886 -0.03260 -0.03683 -0.06943 3.93644 R4 4.00587 -0.00886 -0.03260 -0.03683 -0.06943 3.93644 R5 4.34696 0.00090 0.00159 0.00709 0.00866 4.35562 R6 4.34696 0.00090 0.00159 0.00709 0.00866 4.35562 R7 4.28739 0.00199 -0.03264 0.04927 0.01663 4.30402 R8 4.28739 0.00199 -0.03264 0.04927 0.01663 4.30402 A1 1.58384 -0.00073 0.00223 -0.00042 0.00174 1.58559 A2 1.88143 0.00243 0.00403 0.01377 0.01767 1.89910 A3 1.88143 0.00243 0.00403 0.01377 0.01767 1.89910 A4 1.88143 0.00243 0.00403 0.01377 0.01767 1.89910 A5 1.88143 0.00243 0.00403 0.01377 0.01767 1.89910 A6 2.24125 -0.00697 -0.01311 -0.04125 -0.05430 2.18694 A7 1.58005 -0.00096 0.00138 -0.00225 -0.00093 1.57912 A8 1.89768 0.00157 0.00260 0.00855 0.01112 1.90879 A9 1.89768 0.00157 0.00260 0.00855 0.01112 1.90879 A10 1.89768 0.00157 0.00260 0.00855 0.01112 1.90879 A11 1.89768 0.00157 0.00260 0.00855 0.01112 1.90879 A12 2.19414 -0.00425 -0.00852 -0.02470 -0.03320 2.16094 A13 1.55965 0.00084 -0.00180 0.00134 -0.00041 1.55924 A14 1.55965 0.00084 -0.00180 0.00134 -0.00041 1.55924 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.90207 0.00262 0.00544 0.01613 0.02172 1.92379 D3 -1.90207 -0.00262 -0.00544 -0.01613 -0.02172 -1.92379 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.90207 -0.00262 -0.00544 -0.01613 -0.02172 -1.92379 D6 1.90207 0.00262 0.00544 0.01613 0.02172 1.92379 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.92005 0.00153 0.00357 0.00942 0.01304 1.93309 D9 -1.92005 -0.00153 -0.00357 -0.00942 -0.01304 -1.93309 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.92005 -0.00153 -0.00357 -0.00942 -0.01304 -1.93309 D12 1.92005 0.00153 0.00357 0.00942 0.01304 1.93309 Item Value Threshold Converged? Maximum Force 0.008856 0.000450 NO RMS Force 0.003003 0.000300 NO Maximum Displacement 0.110315 0.001800 NO RMS Displacement 0.036635 0.001200 NO Predicted change in Energy=-1.268306D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 2.221931 2 13 0 0.000000 0.000000 -1.013625 3 17 0 0.000000 -1.636575 0.609386 4 17 0 0.000000 1.636575 0.609386 5 17 0 -1.850245 0.000000 3.178905 6 35 0 2.009242 0.000000 -2.086176 7 17 0 1.850245 0.000000 3.178905 8 35 0 -2.009242 0.000000 -2.086176 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.235556 0.000000 3 Cl 2.297538 2.304896 0.000000 4 Cl 2.297538 2.304896 3.273150 0.000000 5 Cl 2.083076 4.582653 3.564296 3.564296 0.000000 6 Br 4.753614 2.277591 3.739183 3.739183 6.528148 7 Cl 2.083076 4.582653 3.564296 3.564296 3.700491 8 Br 4.753614 2.277591 3.739183 3.739183 5.267481 6 7 8 6 Br 0.000000 7 Cl 5.267481 0.000000 8 Br 4.018485 6.528148 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[C2(AlAl),SGV(Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 2.231214 2 13 0 0.000000 0.000000 -1.004342 3 17 0 -1.636575 0.000000 0.618670 4 17 0 1.636575 0.000000 0.618670 5 17 0 0.000000 1.850245 3.188188 6 35 0 0.000000 -2.009242 -2.076893 7 17 0 0.000000 -1.850245 3.188188 8 35 0 0.000000 2.009242 -2.076893 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4750070 0.2863282 0.2059128 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 54 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 29 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 50 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 28 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 833.4882058034 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+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= 703 LenP2D= 4256. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 9.99D-03 NBF= 50 14 28 32 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 50 14 28 32 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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=37771532. 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) = -2352.41592843 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.0096 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4256. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000000000 -0.004797106 2 13 0.000000000 0.000000000 0.001660680 3 17 0.000000000 0.000823910 -0.000747654 4 17 0.000000000 -0.000823910 -0.000747654 5 17 -0.001890740 0.000000000 0.003151160 6 35 -0.000808183 0.000000000 -0.000835294 7 17 0.001890740 0.000000000 0.003151160 8 35 0.000808183 0.000000000 -0.000835294 ------------------------------------------------------------------- Cartesian Forces: Max 0.004797106 RMS 0.001553985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003695785 RMS 0.001388873 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 1 2 3 DE= -1.28D-03 DEPred=-1.27D-03 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 8.4853D-01 4.1052D-01 Trust test= 1.01D+00 RLast= 1.37D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.09210 0.09975 0.10289 0.12666 Eigenvalues --- 0.13548 0.13548 0.13584 0.13584 0.14780 Eigenvalues --- 0.14818 0.15050 0.15737 0.16882 0.18006 Eigenvalues --- 0.19705 0.21852 0.28062 RFO step: Lambda=-3.45230971D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.04864. Iteration 1 RMS(Cart)= 0.01777109 RMS(Int)= 0.00010477 Iteration 2 RMS(Cart)= 0.00010495 RMS(Int)= 0.00000909 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000909 ClnCor: largest displacement from symmetrization is 1.08D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34172 0.00044 0.00014 0.00271 0.00285 4.34457 R2 4.34172 0.00044 0.00014 0.00271 0.00285 4.34457 R3 3.93644 0.00313 -0.00338 0.00807 0.00470 3.94114 R4 3.93644 0.00313 -0.00338 0.00807 0.00470 3.94114 R5 4.35562 -0.00050 0.00042 -0.00231 -0.00189 4.35373 R6 4.35562 -0.00050 0.00042 -0.00231 -0.00189 4.35373 R7 4.30402 -0.00032 0.00081 -0.00709 -0.00628 4.29774 R8 4.30402 -0.00032 0.00081 -0.00709 -0.00628 4.29774 A1 1.58559 -0.00135 0.00008 -0.00378 -0.00370 1.58189 A2 1.89910 0.00145 0.00086 0.00909 0.00994 1.90904 A3 1.89910 0.00145 0.00086 0.00909 0.00994 1.90904 A4 1.89910 0.00145 0.00086 0.00909 0.00994 1.90904 A5 1.89910 0.00145 0.00086 0.00909 0.00994 1.90904 A6 2.18694 -0.00370 -0.00264 -0.02563 -0.02825 2.15869 A7 1.57912 -0.00091 -0.00005 -0.00142 -0.00148 1.57764 A8 1.90879 0.00093 0.00054 0.00564 0.00617 1.91497 A9 1.90879 0.00093 0.00054 0.00564 0.00617 1.91497 A10 1.90879 0.00093 0.00054 0.00564 0.00617 1.91497 A11 1.90879 0.00093 0.00054 0.00564 0.00617 1.91497 A12 2.16094 -0.00234 -0.00161 -0.01636 -0.01796 2.14298 A13 1.55924 0.00113 -0.00002 0.00260 0.00259 1.56183 A14 1.55924 0.00113 -0.00002 0.00260 0.00259 1.56183 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.92379 0.00125 0.00106 0.00958 0.01066 1.93445 D3 -1.92379 -0.00125 -0.00106 -0.00958 -0.01066 -1.93445 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.92379 -0.00125 -0.00106 -0.00958 -0.01066 -1.93445 D6 1.92379 0.00125 0.00106 0.00958 0.01066 1.93445 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.93309 0.00078 0.00063 0.00629 0.00693 1.94003 D9 -1.93309 -0.00078 -0.00063 -0.00629 -0.00693 -1.94003 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.93309 -0.00078 -0.00063 -0.00629 -0.00693 -1.94003 D12 1.93309 0.00078 0.00063 0.00629 0.00693 1.94003 Item Value Threshold Converged? Maximum Force 0.003696 0.000450 NO RMS Force 0.001389 0.000300 NO Maximum Displacement 0.051504 0.001800 NO RMS Displacement 0.017777 0.001200 NO Predicted change in Energy=-1.774319D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 2.221971 2 13 0 0.000000 0.000000 -1.018172 3 17 0 0.000000 -1.634665 0.605343 4 17 0 0.000000 1.634665 0.605343 5 17 0 -1.838733 0.000000 3.206159 6 35 0 1.996610 0.000000 -2.107133 7 17 0 1.838733 0.000000 3.206159 8 35 0 -1.996610 0.000000 -2.107133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.240143 0.000000 3 Cl 2.299046 2.303895 0.000000 4 Cl 2.299046 2.303895 3.269329 0.000000 5 Cl 2.085561 4.607159 3.580128 3.580128 0.000000 6 Br 4.767347 2.274266 3.743809 3.743809 6.552933 7 Cl 2.085561 4.607159 3.580128 3.580128 3.677467 8 Br 4.767347 2.274266 3.743809 3.743809 5.315637 6 7 8 6 Br 0.000000 7 Cl 5.315637 0.000000 8 Br 3.993220 6.552933 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[C2(AlAl),SGV(Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 2.235745 2 13 0 0.000000 0.000000 -1.004399 3 17 0 -1.634665 0.000000 0.619116 4 17 0 1.634665 0.000000 0.619116 5 17 0 0.000000 1.838733 3.219933 6 35 0 0.000000 -1.996610 -2.093360 7 17 0 0.000000 -1.838733 3.219933 8 35 0 0.000000 1.996610 -2.093360 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4801491 0.2823009 0.2046902 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 54 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 29 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 50 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 28 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 832.2469457846 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+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= 703 LenP2D= 4242. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.01D-02 NBF= 50 14 28 32 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 50 14 28 32 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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=37771532. 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) = -2352.41619814 A.U. after 9 cycles NFock= 9 Conv=0.69D-08 -V/T= 2.0096 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4242. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000000000 -0.003490547 2 13 0.000000000 0.000000000 0.001651420 3 17 0.000000000 0.000956448 -0.000245901 4 17 0.000000000 -0.000956448 -0.000245901 5 17 -0.001519606 0.000000000 0.001985497 6 35 0.000222925 0.000000000 -0.000820033 7 17 0.001519606 0.000000000 0.001985497 8 35 -0.000222925 0.000000000 -0.000820033 ------------------------------------------------------------------- Cartesian Forces: Max 0.003490547 RMS 0.001133004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002276727 RMS 0.000873415 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.70D-04 DEPred=-1.77D-04 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 4.99D-02 DXNew= 8.4853D-01 1.4974D-01 Trust test= 1.52D+00 RLast= 4.99D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.05956 0.09975 0.10213 0.13273 Eigenvalues --- 0.13562 0.13562 0.13588 0.13588 0.14780 Eigenvalues --- 0.14932 0.15193 0.15742 0.16813 0.18014 Eigenvalues --- 0.19565 0.19705 0.22866 RFO step: Lambda=-6.66300415D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 1.11892. Iteration 1 RMS(Cart)= 0.02186269 RMS(Int)= 0.00014999 Iteration 2 RMS(Cart)= 0.00016722 RMS(Int)= 0.00001375 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001375 ClnCor: largest displacement from symmetrization is 2.86D-10 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34457 -0.00010 0.00319 -0.00439 -0.00120 4.34337 R2 4.34457 -0.00010 0.00319 -0.00439 -0.00120 4.34337 R3 3.94114 0.00228 0.00526 0.00629 0.01154 3.95268 R4 3.94114 0.00228 0.00526 0.00629 0.01154 3.95268 R5 4.35373 -0.00041 -0.00212 -0.00242 -0.00454 4.34919 R6 4.35373 -0.00041 -0.00212 -0.00242 -0.00454 4.34919 R7 4.29774 0.00059 -0.00703 0.01142 0.00439 4.30213 R8 4.29774 0.00059 -0.00703 0.01142 0.00439 4.30213 A1 1.58189 -0.00091 -0.00414 -0.00169 -0.00583 1.57606 A2 1.90904 0.00081 0.01112 0.00109 0.01220 1.92125 A3 1.90904 0.00081 0.01112 0.00109 0.01220 1.92125 A4 1.90904 0.00081 0.01112 0.00109 0.01220 1.92125 A5 1.90904 0.00081 0.01112 0.00109 0.01220 1.92125 A6 2.15869 -0.00198 -0.03161 -0.00239 -0.03397 2.12472 A7 1.57764 -0.00076 -0.00165 -0.00260 -0.00427 1.57338 A8 1.91497 0.00056 0.00691 0.00100 0.00791 1.92287 A9 1.91497 0.00056 0.00691 0.00100 0.00791 1.92287 A10 1.91497 0.00056 0.00691 0.00100 0.00791 1.92287 A11 1.91497 0.00056 0.00691 0.00100 0.00791 1.92287 A12 2.14298 -0.00128 -0.02010 -0.00162 -0.02170 2.12127 A13 1.56183 0.00084 0.00290 0.00214 0.00505 1.56687 A14 1.56183 0.00084 0.00290 0.00214 0.00505 1.56687 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.93445 0.00064 0.01193 0.00068 0.01264 1.94708 D3 -1.93445 -0.00064 -0.01193 -0.00068 -0.01264 -1.94708 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.93445 -0.00064 -0.01193 -0.00068 -0.01264 -1.94708 D6 1.93445 0.00064 0.01193 0.00068 0.01264 1.94708 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.94003 0.00039 0.00776 0.00021 0.00798 1.94801 D9 -1.94003 -0.00039 -0.00776 -0.00021 -0.00798 -1.94801 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.94003 -0.00039 -0.00776 -0.00021 -0.00798 -1.94801 D12 1.94003 0.00039 0.00776 0.00021 0.00798 1.94801 Item Value Threshold Converged? Maximum Force 0.002277 0.000450 NO RMS Force 0.000873 0.000300 NO Maximum Displacement 0.065369 0.001800 NO RMS Displacement 0.021922 0.001200 NO Predicted change in Energy=-1.392188D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 2.222503 2 13 0 0.000000 0.000000 -1.023735 3 17 0 0.000000 -1.629498 0.601567 4 17 0 0.000000 1.629498 0.601567 5 17 0 -1.827089 0.000000 3.240751 6 35 0 1.986705 0.000000 -2.135433 7 17 0 1.827089 0.000000 3.240751 8 35 0 -1.986705 0.000000 -2.135433 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.246237 0.000000 3 Cl 2.298412 2.301493 0.000000 4 Cl 2.298412 2.301493 3.258997 0.000000 5 Cl 2.091670 4.639406 3.599835 3.599835 0.000000 6 Br 4.789426 2.276591 3.754122 3.754122 6.591538 7 Cl 2.091670 4.639406 3.599835 3.599835 3.654177 8 Br 4.789426 2.276591 3.754122 3.754122 5.378553 6 7 8 6 Br 0.000000 7 Cl 5.378553 0.000000 8 Br 3.973410 6.591538 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[C2(AlAl),SGV(Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 2.242366 2 13 0 0.000000 0.000000 -1.003872 3 17 0 -1.629498 0.000000 0.621430 4 17 0 1.629498 0.000000 0.621430 5 17 0 0.000000 1.827089 3.260614 6 35 0 0.000000 -1.986705 -2.115570 7 17 0 0.000000 -1.827089 3.260614 8 35 0 0.000000 1.986705 -2.115570 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4849372 0.2772011 0.2026463 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 54 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 29 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 50 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 28 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 830.4481660528 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+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= 703 LenP2D= 4238. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.03D-02 NBF= 50 14 28 32 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 50 14 28 32 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (A1) (B2) (B1) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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=37771532. 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) = -2352.41634095 A.U. after 9 cycles NFock= 9 Conv=0.81D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4238. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000000000 -0.000602024 2 13 0.000000000 0.000000000 0.000114339 3 17 0.000000000 0.000498991 0.000160588 4 17 0.000000000 -0.000498991 0.000160588 5 17 -0.000232073 0.000000000 0.000097713 6 35 -0.000003749 0.000000000 -0.000014458 7 17 0.000232073 0.000000000 0.000097713 8 35 0.000003749 0.000000000 -0.000014458 ------------------------------------------------------------------- Cartesian Forces: Max 0.000602024 RMS 0.000209396 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000364484 RMS 0.000131644 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.43D-04 DEPred=-1.39D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 6.18D-02 DXNew= 8.4853D-01 1.8534D-01 Trust test= 1.03D+00 RLast= 6.18D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.05891 0.09975 0.10139 0.13008 Eigenvalues --- 0.13548 0.13548 0.13577 0.13577 0.14780 Eigenvalues --- 0.14820 0.15090 0.15752 0.16744 0.17558 Eigenvalues --- 0.18094 0.19705 0.22453 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.45838583D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03609 -0.03609 Iteration 1 RMS(Cart)= 0.00076995 RMS(Int)= 0.00000031 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000023 ClnCor: largest displacement from symmetrization is 5.14D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34337 -0.00036 -0.00004 -0.00240 -0.00244 4.34092 R2 4.34337 -0.00036 -0.00004 -0.00240 -0.00244 4.34092 R3 3.95268 0.00025 0.00042 0.00120 0.00162 3.95430 R4 3.95268 0.00025 0.00042 0.00120 0.00162 3.95430 R5 4.34919 -0.00016 -0.00016 -0.00109 -0.00125 4.34794 R6 4.34919 -0.00016 -0.00016 -0.00109 -0.00125 4.34794 R7 4.30213 0.00000 0.00016 -0.00010 0.00005 4.30219 R8 4.30213 0.00000 0.00016 -0.00010 0.00005 4.30219 A1 1.57606 -0.00012 -0.00021 -0.00034 -0.00055 1.57551 A2 1.92125 0.00001 0.00044 -0.00030 0.00014 1.92139 A3 1.92125 0.00001 0.00044 -0.00030 0.00014 1.92139 A4 1.92125 0.00001 0.00044 -0.00030 0.00014 1.92139 A5 1.92125 0.00001 0.00044 -0.00030 0.00014 1.92139 A6 2.12472 0.00005 -0.00123 0.00111 -0.00012 2.12460 A7 1.57338 -0.00022 -0.00015 -0.00095 -0.00110 1.57227 A8 1.92287 0.00005 0.00029 0.00002 0.00031 1.92318 A9 1.92287 0.00005 0.00029 0.00002 0.00031 1.92318 A10 1.92287 0.00005 0.00029 0.00002 0.00031 1.92318 A11 1.92287 0.00005 0.00029 0.00002 0.00031 1.92318 A12 2.12127 -0.00003 -0.00078 0.00046 -0.00032 2.12095 A13 1.56687 0.00017 0.00018 0.00065 0.00083 1.56770 A14 1.56687 0.00017 0.00018 0.00065 0.00083 1.56770 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.94708 -0.00004 0.00046 -0.00050 -0.00005 1.94704 D3 -1.94708 0.00004 -0.00046 0.00050 0.00005 -1.94704 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.94708 0.00004 -0.00046 0.00050 0.00005 -1.94704 D6 1.94708 -0.00004 0.00046 -0.00050 -0.00005 1.94704 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.94801 -0.00002 0.00029 -0.00035 -0.00006 1.94795 D9 -1.94801 0.00002 -0.00029 0.00035 0.00006 -1.94795 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.94801 0.00002 -0.00029 0.00035 0.00006 -1.94795 D12 1.94801 -0.00002 0.00029 -0.00035 -0.00006 1.94795 Item Value Threshold Converged? Maximum Force 0.000364 0.000450 YES RMS Force 0.000132 0.000300 YES Maximum Displacement 0.002580 0.001800 NO RMS Displacement 0.000770 0.001200 YES Predicted change in Energy=-1.838650D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 2.222328 2 13 0 0.000000 0.000000 -1.023879 3 17 0 0.000000 -1.628133 0.601854 4 17 0 0.000000 1.628133 0.601854 5 17 0 -1.827775 0.000000 3.241103 6 35 0 1.986550 0.000000 -2.135912 7 17 0 1.827775 0.000000 3.241103 8 35 0 -1.986550 0.000000 -2.135912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.246207 0.000000 3 Cl 2.297118 2.300831 0.000000 4 Cl 2.297118 2.300831 3.256266 0.000000 5 Cl 2.092526 4.640133 3.599613 3.599613 0.000000 6 Br 4.789639 2.276620 3.754006 3.754006 6.592523 7 Cl 2.092526 4.640133 3.599613 3.599613 3.655550 8 Br 4.789639 2.276620 3.754006 3.754006 5.379358 6 7 8 6 Br 0.000000 7 Cl 5.379358 0.000000 8 Br 3.973100 6.592523 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[C2(AlAl),SGV(Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 2.242288 2 13 0 0.000000 0.000000 -1.003919 3 17 0 -1.628133 0.000000 0.621814 4 17 0 1.628133 0.000000 0.621814 5 17 0 0.000000 1.827775 3.261063 6 35 0 0.000000 -1.986550 -2.115952 7 17 0 0.000000 -1.827775 3.261063 8 35 0 0.000000 1.986550 -2.115952 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4850455 0.2771746 0.2026005 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 54 symmetry adapted cartesian basis functions of A1 symmetry. There are 14 symmetry adapted cartesian basis functions of A2 symmetry. There are 29 symmetry adapted cartesian basis functions of B1 symmetry. There are 33 symmetry adapted cartesian basis functions of B2 symmetry. There are 50 symmetry adapted basis functions of A1 symmetry. There are 14 symmetry adapted basis functions of A2 symmetry. There are 28 symmetry adapted basis functions of B1 symmetry. There are 32 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 830.5102346632 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 5 SFac= 2.56D+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= 703 LenP2D= 4238. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.03D-02 NBF= 50 14 28 32 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 50 14 28 32 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=37771532. 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) = -2352.41634331 A.U. after 7 cycles NFock= 7 Conv=0.18D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4238. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000000000 -0.000172756 2 13 0.000000000 0.000000000 0.000008506 3 17 0.000000000 0.000179289 0.000109940 4 17 0.000000000 -0.000179289 0.000109940 5 17 0.000011474 0.000000000 -0.000023184 6 35 -0.000009801 0.000000000 -0.000004631 7 17 -0.000011474 0.000000000 -0.000023184 8 35 0.000009801 0.000000000 -0.000004631 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179289 RMS 0.000070697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000170980 RMS 0.000047462 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.37D-06 DEPred=-1.84D-06 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 4.88D-03 DXNew= 8.4853D-01 1.4642D-02 Trust test= 1.29D+00 RLast= 4.88D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.05796 0.09934 0.09975 0.10147 Eigenvalues --- 0.13265 0.13534 0.13534 0.13570 0.13570 Eigenvalues --- 0.14780 0.15080 0.15754 0.16752 0.17726 Eigenvalues --- 0.19705 0.20694 0.21892 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-2.32217141D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.44668 -0.45911 0.01243 Iteration 1 RMS(Cart)= 0.00040463 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000009 ClnCor: largest displacement from symmetrization is 9.16D-11 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34092 -0.00017 -0.00108 -0.00067 -0.00174 4.33918 R2 4.34092 -0.00017 -0.00108 -0.00067 -0.00174 4.33918 R3 3.95430 -0.00002 0.00058 -0.00052 0.00006 3.95436 R4 3.95430 -0.00002 0.00058 -0.00052 0.00006 3.95436 R5 4.34794 -0.00003 -0.00050 0.00003 -0.00047 4.34747 R6 4.34794 -0.00003 -0.00050 0.00003 -0.00047 4.34747 R7 4.30219 -0.00001 -0.00003 -0.00004 -0.00007 4.30212 R8 4.30219 -0.00001 -0.00003 -0.00004 -0.00007 4.30212 A1 1.57551 -0.00002 -0.00017 0.00009 -0.00008 1.57543 A2 1.92139 -0.00001 -0.00009 0.00010 0.00001 1.92140 A3 1.92139 -0.00001 -0.00009 0.00010 0.00001 1.92140 A4 1.92139 -0.00001 -0.00009 0.00010 0.00001 1.92140 A5 1.92139 -0.00001 -0.00009 0.00010 0.00001 1.92140 A6 2.12460 0.00003 0.00037 -0.00036 0.00001 2.12461 A7 1.57227 -0.00008 -0.00044 -0.00023 -0.00067 1.57160 A8 1.92318 0.00002 0.00004 0.00015 0.00019 1.92337 A9 1.92318 0.00002 0.00004 0.00015 0.00019 1.92337 A10 1.92318 0.00002 0.00004 0.00015 0.00019 1.92337 A11 1.92318 0.00002 0.00004 0.00015 0.00019 1.92337 A12 2.12095 -0.00002 0.00013 -0.00034 -0.00021 2.12074 A13 1.56770 0.00005 0.00031 0.00007 0.00038 1.56808 A14 1.56770 0.00005 0.00031 0.00007 0.00038 1.56808 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.94704 -0.00001 -0.00018 0.00016 -0.00002 1.94702 D3 -1.94704 0.00001 0.00018 -0.00016 0.00002 -1.94702 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.94704 0.00001 0.00018 -0.00016 0.00002 -1.94702 D6 1.94704 -0.00001 -0.00018 0.00016 -0.00002 1.94702 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.94795 -0.00001 -0.00013 0.00010 -0.00003 1.94792 D9 -1.94795 0.00001 0.00013 -0.00010 0.00003 -1.94792 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.94795 0.00001 0.00013 -0.00010 0.00003 -1.94792 D12 1.94795 -0.00001 -0.00013 0.00010 -0.00003 1.94792 Item Value Threshold Converged? Maximum Force 0.000171 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.001362 0.001800 YES RMS Displacement 0.000405 0.001200 YES Predicted change in Energy=-3.621078D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2971 -DE/DX = -0.0002 ! ! R2 R(1,4) 2.2971 -DE/DX = -0.0002 ! ! R3 R(1,5) 2.0925 -DE/DX = 0.0 ! ! R4 R(1,7) 2.0925 -DE/DX = 0.0 ! ! R5 R(2,3) 2.3008 -DE/DX = 0.0 ! ! R6 R(2,4) 2.3008 -DE/DX = 0.0 ! ! R7 R(2,6) 2.2766 -DE/DX = 0.0 ! ! R8 R(2,8) 2.2766 -DE/DX = 0.0 ! ! A1 A(3,1,4) 90.2702 -DE/DX = 0.0 ! ! A2 A(3,1,5) 110.0873 -DE/DX = 0.0 ! ! A3 A(3,1,7) 110.0873 -DE/DX = 0.0 ! ! A4 A(4,1,5) 110.0873 -DE/DX = 0.0 ! ! A5 A(4,1,7) 110.0873 -DE/DX = 0.0 ! ! A6 A(5,1,7) 121.7307 -DE/DX = 0.0 ! ! A7 A(3,2,4) 90.0845 -DE/DX = -0.0001 ! ! A8 A(3,2,6) 110.1902 -DE/DX = 0.0 ! ! A9 A(3,2,8) 110.1902 -DE/DX = 0.0 ! ! A10 A(4,2,6) 110.1902 -DE/DX = 0.0 ! ! A11 A(4,2,8) 110.1902 -DE/DX = 0.0 ! ! A12 A(6,2,8) 121.5215 -DE/DX = 0.0 ! ! A13 A(1,3,2) 89.8227 -DE/DX = 0.0 ! ! A14 A(1,4,2) 89.8227 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,3,2) 111.5569 -DE/DX = 0.0 ! ! D3 D(7,1,3,2) -111.5569 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) 0.0 -DE/DX = 0.0 ! ! D5 D(5,1,4,2) -111.5569 -DE/DX = 0.0 ! ! D6 D(7,1,4,2) 111.5569 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! ! D8 D(6,2,3,1) 111.6093 -DE/DX = 0.0 ! ! D9 D(8,2,3,1) -111.6093 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) 0.0 -DE/DX = 0.0 ! ! D11 D(6,2,4,1) -111.6093 -DE/DX = 0.0 ! ! D12 D(8,2,4,1) 111.6093 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 2.222328 2 13 0 0.000000 0.000000 -1.023879 3 17 0 0.000000 -1.628133 0.601854 4 17 0 0.000000 1.628133 0.601854 5 17 0 -1.827775 0.000000 3.241103 6 35 0 1.986550 0.000000 -2.135912 7 17 0 1.827775 0.000000 3.241103 8 35 0 -1.986550 0.000000 -2.135912 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.246207 0.000000 3 Cl 2.297118 2.300831 0.000000 4 Cl 2.297118 2.300831 3.256266 0.000000 5 Cl 2.092526 4.640133 3.599613 3.599613 0.000000 6 Br 4.789639 2.276620 3.754006 3.754006 6.592523 7 Cl 2.092526 4.640133 3.599613 3.599613 3.655550 8 Br 4.789639 2.276620 3.754006 3.754006 5.379358 6 7 8 6 Br 0.000000 7 Cl 5.379358 0.000000 8 Br 3.973100 6.592523 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[C2(AlAl),SGV(Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 2.242288 2 13 0 0.000000 0.000000 -1.003919 3 17 0 -1.628133 0.000000 0.621814 4 17 0 1.628133 0.000000 0.621814 5 17 0 0.000000 1.827775 3.261063 6 35 0 0.000000 -1.986550 -2.115952 7 17 0 0.000000 -1.827775 3.261063 8 35 0 0.000000 1.986550 -2.115952 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4850455 0.2771746 0.2026005 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A1) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B2) (A1) (B1) (A2) (B2) (A1) (B1) (A2) (B2) Virtual (A1) (A1) (B1) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (A1) (A2) (B2) (A1) (B1) (B1) (A1) (A1) (A2) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B1) (B1) (B2) (B1) (A1) (B1) (B2) (B2) (A1) (B2) (A1) (A1) (A1) (A2) (B1) (B2) (A2) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A2) (A1) (A1) (A1) (B1) (B1) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.59172-101.59170-101.53686-101.53686 -56.16364 Alpha occ. eigenvalues -- -56.16321 -9.52743 -9.52737 -9.47062 -9.47061 Alpha occ. eigenvalues -- -7.28540 -7.28539 -7.28453 -7.28452 -7.28109 Alpha occ. eigenvalues -- -7.28106 -7.23025 -7.23023 -7.22560 -7.22557 Alpha occ. eigenvalues -- -7.22538 -7.22536 -4.25255 -4.24996 -2.80630 Alpha occ. eigenvalues -- -2.80558 -2.80420 -2.80420 -2.80326 -2.80134 Alpha occ. eigenvalues -- -0.91044 -0.88760 -0.84035 -0.83111 -0.78524 Alpha occ. eigenvalues -- -0.77557 -0.51158 -0.50771 -0.46373 -0.43356 Alpha occ. eigenvalues -- -0.43030 -0.41226 -0.40209 -0.40127 -0.39698 Alpha occ. eigenvalues -- -0.36818 -0.35847 -0.35690 -0.34657 -0.34000 Alpha occ. eigenvalues -- -0.33068 -0.32871 -0.31895 -0.31304 Alpha virt. eigenvalues -- -0.06639 -0.04479 -0.03247 0.01247 0.02136 Alpha virt. eigenvalues -- 0.02839 0.02947 0.05101 0.08382 0.11547 Alpha virt. eigenvalues -- 0.13458 0.14634 0.14969 0.17033 0.18290 Alpha virt. eigenvalues -- 0.19606 0.27901 0.32448 0.32602 0.33287 Alpha virt. eigenvalues -- 0.34208 0.36335 0.36674 0.37542 0.37806 Alpha virt. eigenvalues -- 0.41406 0.43050 0.43280 0.47051 0.48977 Alpha virt. eigenvalues -- 0.51595 0.51779 0.52024 0.53833 0.54729 Alpha virt. eigenvalues -- 0.54970 0.55365 0.55511 0.57977 0.60425 Alpha virt. eigenvalues -- 0.62342 0.62487 0.63283 0.64086 0.65897 Alpha virt. eigenvalues -- 0.66305 0.69511 0.75093 0.79518 0.80649 Alpha virt. eigenvalues -- 0.81895 0.82496 0.84959 0.85101 0.85141 Alpha virt. eigenvalues -- 0.85253 0.85672 0.89856 0.92659 0.96376 Alpha virt. eigenvalues -- 0.98004 1.01093 1.05208 1.06951 1.09177 Alpha virt. eigenvalues -- 1.14428 1.24616 1.27713 19.30653 19.39630 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.268892 -0.045223 0.204043 0.204043 0.423873 -0.002407 2 Al -0.045223 11.316273 0.193726 0.193726 -0.003762 0.443790 3 Cl 0.204043 0.193726 16.884802 -0.049907 -0.018298 -0.018271 4 Cl 0.204043 0.193726 -0.049907 16.884802 -0.018298 -0.018271 5 Cl 0.423873 -0.003762 -0.018298 -0.018298 16.817299 -0.000002 6 Br -0.002407 0.443790 -0.018271 -0.018271 -0.000002 6.763156 7 Cl 0.423873 -0.003762 -0.018298 -0.018298 -0.017276 -0.000004 8 Br -0.002407 0.443790 -0.018271 -0.018271 -0.000004 -0.017671 7 8 1 Al 0.423873 -0.002407 2 Al -0.003762 0.443790 3 Cl -0.018298 -0.018271 4 Cl -0.018298 -0.018271 5 Cl -0.017276 -0.000004 6 Br -0.000004 -0.017671 7 Cl 16.817299 -0.000002 8 Br -0.000002 6.763156 Mulliken charges: 1 1 Al 0.525312 2 Al 0.461442 3 Cl -0.159527 4 Cl -0.159527 5 Cl -0.183531 6 Br -0.150320 7 Cl -0.183531 8 Br -0.150320 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.525312 2 Al 0.461442 3 Cl -0.159527 4 Cl -0.159527 5 Cl -0.183531 6 Br -0.150320 7 Cl -0.183531 8 Br -0.150320 Electronic spatial extent (au): = 3015.4155 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1976 Tot= 0.1976 Quadrupole moment (field-independent basis, Debye-Ang): XX= -102.9153 YY= -114.6653 ZZ= -116.5942 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.4763 YY= -3.2737 ZZ= -5.2026 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -159.5624 XYY= 0.0000 XXY= 0.0000 XXZ= -45.4319 XZZ= 0.0000 YZZ= 0.0000 YYZ= -52.6007 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -521.8359 YYYY= -1366.2451 ZZZZ= -3215.4950 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -323.0968 XXZZ= -588.0747 YYZZ= -778.4784 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.305102346632D+02 E-N=-7.244460714904D+03 KE= 2.329921874280D+03 Symmetry A1 KE= 1.231994305787D+03 Symmetry A2 KE= 9.272869243654D+01 Symmetry B1 KE= 5.012870477178D+02 Symmetry B2 KE= 5.039118283381D+02 1\1\GINC-CX1-29-15-4\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\15-Dec-2014 \0\\# opt b3lyp/gen geom=connectivity integral=grid=ultrafine pseudo=r ead gfinput\\Al2Cl4Br2 optimisation6\\0,1\Al,0.,0.,2.2223277549\Al,0., 0.,-1.023879327\Cl,0.,-1.6281328989,0.6018539463\Cl,0.,1.6281328989,0. 6018539463\Cl,-1.8277750603,0.,3.2411025035\Br,1.9865500736,0.,-2.1359 122538\Cl,1.8277750603,0.,3.2411025035\Br,-1.9865500736,0.,-2.13591225 38\\Version=ES64L-G09RevD.01\State=1-A1\HF=-2352.4163433\RMSD=1.843e-0 9\RMSF=7.070e-05\Dipole=0.,0.,0.0777273\Quadrupole=-2.4339048,6.301915 9,-3.8680111,0.,0.,0.\PG=C02V [C2(Al1Al1),SGV(Br2Cl2),SGV'(Cl2)]\\@ HONESTY IN A LAWYER IS LIKE A HEN'S HIND LEGS. -- MAGNUS OLESON, LAKE WOBEGON PATRIARCH, C.1875 Job cpu time: 0 days 0 hours 2 minutes 7.3 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 3 Scr= 2 Normal termination of Gaussian 09 at Mon Dec 15 14:15:47 2014.