Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/72988/Gau-26535.inp -scrdir=/home/scan-user-1/run/72988/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 26536. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 25-Feb-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3914886.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=15/3(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=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------- al2br2cl4opt_3rdisomerpseudo ---------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: Al 1.63123 -0.60313 0.00005 Al -1.63121 0.60308 -0.00005 Cl 1.79184 -2.7674 -0.00002 Cl -1.79163 2.76737 0.00002 Br 3.435 0.80755 -0.00001 Cl -0.00004 -0.00007 -1.63857 Br -3.43509 -0.80744 0.00001 Cl 0.00001 -0.00009 1.63854 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.1702 estimate D2E/DX2 ! ! R2 R(1,5) 2.2899 estimate D2E/DX2 ! ! R3 R(1,6) 2.3895 estimate D2E/DX2 ! ! R4 R(1,8) 2.3894 estimate D2E/DX2 ! ! R5 R(2,4) 2.1702 estimate D2E/DX2 ! ! R6 R(2,6) 2.3894 estimate D2E/DX2 ! ! R7 R(2,7) 2.2899 estimate D2E/DX2 ! ! R8 R(2,8) 2.3895 estimate D2E/DX2 ! ! A1 A(3,1,5) 123.7842 estimate D2E/DX2 ! ! A2 A(3,1,6) 107.5886 estimate D2E/DX2 ! ! A3 A(3,1,8) 107.5916 estimate D2E/DX2 ! ! A4 A(5,1,6) 112.4738 estimate D2E/DX2 ! ! A5 A(5,1,8) 112.4765 estimate D2E/DX2 ! ! A6 A(6,1,8) 86.5882 estimate D2E/DX2 ! ! A7 A(4,2,6) 107.5911 estimate D2E/DX2 ! ! A8 A(4,2,7) 123.7841 estimate D2E/DX2 ! ! A9 A(4,2,8) 107.5884 estimate D2E/DX2 ! ! A10 A(6,2,7) 112.4767 estimate D2E/DX2 ! ! A11 A(6,2,8) 86.5887 estimate D2E/DX2 ! ! A12 A(7,2,8) 112.4742 estimate D2E/DX2 ! ! A13 A(1,6,2) 93.411 estimate D2E/DX2 ! ! A14 A(1,8,2) 93.412 estimate D2E/DX2 ! ! D1 D(3,1,6,2) 107.3838 estimate D2E/DX2 ! ! D2 D(5,1,6,2) -112.9387 estimate D2E/DX2 ! ! D3 D(8,1,6,2) 0.0032 estimate D2E/DX2 ! ! D4 D(3,1,8,2) -107.3807 estimate D2E/DX2 ! ! D5 D(5,1,8,2) 112.936 estimate D2E/DX2 ! ! D6 D(6,1,8,2) -0.0032 estimate D2E/DX2 ! ! D7 D(4,2,6,1) 107.3742 estimate D2E/DX2 ! ! D8 D(7,2,6,1) -112.9431 estimate D2E/DX2 ! ! D9 D(8,2,6,1) -0.0032 estimate D2E/DX2 ! ! D10 D(4,2,8,1) -107.3769 estimate D2E/DX2 ! ! D11 D(6,2,8,1) 0.0032 estimate D2E/DX2 ! ! D12 D(7,2,8,1) 112.9455 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.631233 -0.603127 0.000052 2 13 0 -1.631207 0.603082 -0.000048 3 17 0 1.791835 -2.767404 -0.000019 4 17 0 -1.791625 2.767373 0.000023 5 35 0 3.434997 0.807551 -0.000006 6 17 0 -0.000044 -0.000071 -1.638566 7 35 0 -3.435092 -0.807439 0.000014 8 17 0 0.000011 -0.000094 1.638542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.478283 0.000000 3 Cl 2.170228 4.803893 0.000000 4 Cl 4.803772 2.170228 6.593553 0.000000 5 Br 2.289886 5.070328 3.934499 5.581978 0.000000 6 Cl 2.389521 2.389399 3.681548 3.681505 3.890583 7 Br 5.070443 2.289884 5.582314 3.934497 7.057359 8 Cl 2.389390 2.389492 3.681511 3.681518 3.890535 6 7 8 6 Cl 0.000000 7 Br 3.890545 0.000000 8 Cl 3.277108 3.890567 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.631233 0.603127 -0.000052 2 13 0 -1.631207 -0.603082 0.000048 3 17 0 1.791835 2.767404 0.000019 4 17 0 -1.791625 -2.767373 -0.000023 5 35 0 3.434997 -0.807551 0.000006 6 17 0 -0.000044 0.000071 1.638566 7 35 0 -3.435092 0.807439 -0.000014 8 17 0 0.000011 0.000094 -1.638542 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5980695 0.2089037 0.1749523 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 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 17 No pseudopotential on this center. 7 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 8 17 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 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 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 798.0164443932 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4150. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=37523836. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40708167 A.U. after 12 cycles Convg = 0.5861D-08 -V/T = 2.0099 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.58473-101.58471-101.53664-101.53664 -56.17715 Alpha occ. eigenvalues -- -56.17713 -9.51863 -9.51857 -9.46904 -9.46902 Alpha occ. eigenvalues -- -7.27708 -7.27706 -7.27560 -7.27559 -7.27243 Alpha occ. eigenvalues -- -7.27240 -7.22905 -7.22905 -7.22397 -7.22396 Alpha occ. eigenvalues -- -7.22375 -7.22374 -4.26130 -4.26128 -2.81565 Alpha occ. eigenvalues -- -2.81564 -2.81449 -2.81448 -2.81274 -2.81274 Alpha occ. eigenvalues -- -0.89202 -0.87199 -0.82875 -0.82739 -0.78609 Alpha occ. eigenvalues -- -0.78542 -0.50153 -0.49127 -0.44820 -0.42469 Alpha occ. eigenvalues -- -0.42071 -0.40450 -0.39527 -0.39078 -0.38859 Alpha occ. eigenvalues -- -0.37339 -0.35040 -0.34793 -0.34481 -0.34297 Alpha occ. eigenvalues -- -0.33100 -0.32684 -0.32593 -0.32394 Alpha virt. eigenvalues -- -0.08860 -0.07134 -0.04755 0.00049 0.00841 Alpha virt. eigenvalues -- 0.01242 0.02929 0.04344 0.08125 0.12110 Alpha virt. eigenvalues -- 0.12607 0.14562 0.15106 0.16997 0.17787 Alpha virt. eigenvalues -- 0.19116 0.29635 0.32568 0.33795 0.34271 Alpha virt. eigenvalues -- 0.34299 0.36203 0.37097 0.37687 0.39307 Alpha virt. eigenvalues -- 0.42422 0.42583 0.45593 0.47594 0.48166 Alpha virt. eigenvalues -- 0.50021 0.51075 0.51745 0.52835 0.53381 Alpha virt. eigenvalues -- 0.53547 0.54619 0.57840 0.58778 0.59836 Alpha virt. eigenvalues -- 0.60844 0.60892 0.62208 0.62889 0.63552 Alpha virt. eigenvalues -- 0.65481 0.69455 0.75621 0.80713 0.81032 Alpha virt. eigenvalues -- 0.82544 0.84564 0.84763 0.84958 0.85803 Alpha virt. eigenvalues -- 0.85924 0.86266 0.87923 0.92799 0.93199 Alpha virt. eigenvalues -- 0.94839 0.95675 1.02036 1.03375 1.05886 Alpha virt. eigenvalues -- 1.09809 1.21117 1.21308 19.18134 19.30890 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.236328 -0.030524 0.388726 -0.002857 0.435444 0.181043 2 Al -0.030524 11.236329 -0.002857 0.388725 -0.001850 0.181085 3 Cl 0.388726 -0.002857 16.887967 -0.000001 -0.013509 -0.016397 4 Cl -0.002857 0.388725 -0.000001 16.887972 0.000008 -0.016399 5 Br 0.435444 -0.001850 -0.013509 0.000008 6.746755 -0.013618 6 Cl 0.181043 0.181085 -0.016397 -0.016399 -0.013618 16.991020 7 Br -0.001850 0.435446 0.000008 -0.013509 -0.000001 -0.013620 8 Cl 0.181086 0.181048 -0.016399 -0.016398 -0.013620 -0.047656 7 8 1 Al -0.001850 0.181086 2 Al 0.435446 0.181048 3 Cl 0.000008 -0.016399 4 Cl -0.013509 -0.016398 5 Br -0.000001 -0.013620 6 Cl -0.013620 -0.047656 7 Br 6.746754 -0.013619 8 Cl -0.013619 16.991001 Mulliken atomic charges: 1 1 Al 0.612603 2 Al 0.612598 3 Cl -0.227538 4 Cl -0.227541 5 Br -0.139609 6 Cl -0.245458 7 Br -0.139609 8 Cl -0.245444 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.612603 2 Al 0.612598 3 Cl -0.227538 4 Cl -0.227541 5 Br -0.139609 6 Cl -0.245458 7 Br -0.139609 8 Cl -0.245444 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 2798.4584 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= -0.0001 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -114.2214 YY= -116.6369 ZZ= -104.7121 XY= -1.4971 XZ= -0.0005 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.3646 YY= -4.7801 ZZ= 7.1447 XY= -1.4971 XZ= -0.0005 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0030 YYY= -0.0042 ZZZ= -0.0007 XYY= -0.0017 XXY= -0.0020 XXZ= -0.0001 XZZ= -0.0010 YZZ= -0.0012 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3287.6461 YYYY= -1520.4626 ZZZZ= -539.8822 XXXY= -218.6572 XXXZ= 0.0008 YYYX= -243.7352 YYYZ= 0.0004 ZZZX= 0.0024 ZZZY= -0.0006 XXYY= -804.1422 XXZZ= -610.9376 YYZZ= -341.0846 XXYZ= -0.0024 YYXZ= 0.0009 ZZXY= -58.7503 N-N= 7.980164443932D+02 E-N=-7.179244357901D+03 KE= 2.329426528305D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4150. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.014902823 -0.012391463 -0.000004579 2 13 0.014903379 0.012391148 0.000001354 3 17 -0.000185758 0.022065349 0.000000811 4 17 0.000183580 -0.022065009 -0.000000728 5 35 -0.005340172 -0.004111035 0.000000241 6 17 0.000002235 -0.000000202 0.012142232 7 35 0.005340249 0.004110166 -0.000000192 8 17 -0.000000690 0.000001047 -0.012139139 ------------------------------------------------------------------- Cartesian Forces: Max 0.022065349 RMS 0.009378007 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022017704 RMS 0.007257052 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 0.10915 0.11052 0.11052 0.11827 Eigenvalues --- 0.11830 0.12456 0.12456 0.12581 0.12897 Eigenvalues --- 0.12898 0.13139 0.16616 0.17277 0.18280 Eigenvalues --- 0.20632 0.20632 0.25000 RFO step: Lambda=-1.03837452D-02 EMin= 2.30000007D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05602475 RMS(Int)= 0.00031180 Iteration 2 RMS(Cart)= 0.00040867 RMS(Int)= 0.00008346 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00008346 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.10114 -0.02202 0.00000 -0.10160 -0.10160 3.99953 R2 4.32726 -0.00674 0.00000 -0.05575 -0.05575 4.27151 R3 4.51554 -0.01184 0.00000 -0.09203 -0.09203 4.42351 R4 4.51529 -0.01184 0.00000 -0.09198 -0.09198 4.42332 R5 4.10114 -0.02202 0.00000 -0.10160 -0.10160 3.99954 R6 4.51531 -0.01184 0.00000 -0.09198 -0.09198 4.42333 R7 4.32725 -0.00674 0.00000 -0.05574 -0.05574 4.27151 R8 4.51548 -0.01184 0.00000 -0.09201 -0.09201 4.42348 A1 2.16044 -0.00132 0.00000 -0.01064 -0.01066 2.14978 A2 1.87778 0.00064 0.00000 0.00789 0.00771 1.88549 A3 1.87783 0.00064 0.00000 0.00789 0.00771 1.88554 A4 1.96304 -0.00165 0.00000 -0.00854 -0.00850 1.95454 A5 1.96308 -0.00165 0.00000 -0.00855 -0.00850 1.95459 A6 1.51125 0.00567 0.00000 0.02379 0.02375 1.53500 A7 1.87782 0.00064 0.00000 0.00789 0.00771 1.88553 A8 2.16044 -0.00132 0.00000 -0.01064 -0.01066 2.14978 A9 1.87777 0.00064 0.00000 0.00789 0.00771 1.88548 A10 1.96309 -0.00165 0.00000 -0.00855 -0.00850 1.95459 A11 1.51126 0.00567 0.00000 0.02378 0.02375 1.53501 A12 1.96304 -0.00165 0.00000 -0.00854 -0.00850 1.95455 A13 1.63033 -0.00567 0.00000 -0.02378 -0.02375 1.60658 A14 1.63035 -0.00567 0.00000 -0.02379 -0.02376 1.60659 D1 1.87420 0.00247 0.00000 0.01602 0.01616 1.89036 D2 -1.97115 -0.00042 0.00000 0.00015 0.00020 -1.97095 D3 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00005 D4 -1.87415 -0.00247 0.00000 -0.01602 -0.01617 -1.89031 D5 1.97111 0.00042 0.00000 -0.00014 -0.00020 1.97091 D6 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00005 D7 1.87403 0.00247 0.00000 0.01604 0.01618 1.89021 D8 -1.97123 -0.00042 0.00000 0.00016 0.00021 -1.97101 D9 -0.00006 0.00000 0.00000 0.00001 0.00001 -0.00005 D10 -1.87408 -0.00247 0.00000 -0.01604 -0.01618 -1.89026 D11 0.00006 0.00000 0.00000 -0.00001 -0.00001 0.00005 D12 1.97127 0.00042 0.00000 -0.00016 -0.00022 1.97105 Item Value Threshold Converged? Maximum Force 0.022018 0.000450 NO RMS Force 0.007257 0.000300 NO Maximum Displacement 0.145218 0.001800 NO RMS Displacement 0.055953 0.001200 NO Predicted change in Energy=-5.530483D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.575803 -0.595424 0.000045 2 13 0 -1.575777 0.595381 -0.000043 3 17 0 1.752138 -2.704528 -0.000021 4 17 0 -1.751959 2.704499 0.000022 5 35 0 3.358168 0.794726 -0.000010 6 17 0 -0.000029 -0.000064 -1.625296 7 35 0 -3.358246 -0.794637 0.000013 8 17 0 0.000008 -0.000081 1.625283 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.369046 0.000000 3 Cl 2.116463 4.686621 0.000000 4 Cl 4.686522 2.116464 6.444864 0.000000 5 Br 2.260385 4.937970 3.850209 5.455331 0.000000 6 Cl 2.340819 2.340723 3.609119 3.609097 3.814543 7 Br 4.938069 2.260386 5.455613 3.850209 6.901905 8 Cl 2.340718 2.340802 3.609101 3.609101 3.814516 6 7 8 6 Cl 0.000000 7 Br 3.814524 0.000000 8 Cl 3.250579 3.814537 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.574611 0.598562 -0.000045 2 13 0 -1.574588 -0.598524 0.000042 3 17 0 1.746740 2.708014 0.000021 4 17 0 -1.746565 -2.707989 -0.000022 5 35 0 3.359744 -0.788031 0.000009 6 17 0 -0.000031 0.000061 1.625296 7 35 0 -3.359825 0.787937 -0.000013 8 17 0 0.000006 0.000078 -1.625283 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6207982 0.2183568 0.1831712 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 814.7838526922 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 699 LenP2D= 4198. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=37523822. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41433113 A.U. after 11 cycles Convg = 0.6306D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 699 LenP2D= 4198. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.013232757 -0.006247612 -0.000004551 2 13 0.013232418 0.006247258 0.000002392 3 17 0.000755599 0.007098367 0.000000485 4 17 -0.000756336 -0.007098365 -0.000000424 5 35 0.001626055 0.001349195 0.000000161 6 17 0.000002777 -0.000000749 0.005148560 7 35 -0.001625958 -0.001349120 -0.000000118 8 17 -0.000001797 0.000001026 -0.005146506 ------------------------------------------------------------------- Cartesian Forces: Max 0.013232757 RMS 0.004966985 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007010984 RMS 0.003091943 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= -7.25D-03 DEPred=-5.53D-03 R= 1.31D+00 SS= 1.41D+00 RLast= 2.55D-01 DXNew= 5.0454D-01 7.6352D-01 Trust test= 1.31D+00 RLast= 2.55D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.07577 0.10721 0.11052 0.11829 Eigenvalues --- 0.12576 0.12636 0.12815 0.12815 0.13132 Eigenvalues --- 0.13191 0.13191 0.15884 0.17098 0.18073 Eigenvalues --- 0.19614 0.20632 0.24816 RFO step: Lambda=-1.31542300D-03 EMin= 2.30000005D-03 Quartic linear search produced a step of 0.51081. Iteration 1 RMS(Cart)= 0.03689291 RMS(Int)= 0.00041455 Iteration 2 RMS(Cart)= 0.00048446 RMS(Int)= 0.00019455 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00019455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.99953 -0.00701 -0.05190 -0.00604 -0.05794 3.94159 R2 4.27151 0.00211 -0.02848 0.05625 0.02777 4.29928 R3 4.42351 -0.00572 -0.04701 -0.02715 -0.07416 4.34935 R4 4.42332 -0.00572 -0.04698 -0.02709 -0.07408 4.34924 R5 3.99954 -0.00701 -0.05190 -0.00605 -0.05794 3.94159 R6 4.42333 -0.00572 -0.04699 -0.02710 -0.07409 4.34924 R7 4.27151 0.00211 -0.02847 0.05625 0.02777 4.29928 R8 4.42348 -0.00572 -0.04700 -0.02713 -0.07413 4.34934 A1 2.14978 -0.00119 -0.00545 -0.00905 -0.01453 2.13525 A2 1.88549 0.00072 0.00394 0.00881 0.01233 1.89782 A3 1.88554 0.00072 0.00394 0.00880 0.01232 1.89786 A4 1.95454 -0.00124 -0.00434 -0.00776 -0.01198 1.94256 A5 1.95459 -0.00124 -0.00434 -0.00777 -0.01199 1.94259 A6 1.53500 0.00383 0.01213 0.01503 0.02708 1.56209 A7 1.88553 0.00072 0.00394 0.00881 0.01233 1.89785 A8 2.14978 -0.00119 -0.00545 -0.00905 -0.01453 2.13525 A9 1.88548 0.00072 0.00394 0.00881 0.01233 1.89782 A10 1.95459 -0.00124 -0.00434 -0.00777 -0.01199 1.94259 A11 1.53501 0.00382 0.01213 0.01503 0.02708 1.56209 A12 1.95455 -0.00124 -0.00434 -0.00776 -0.01199 1.94256 A13 1.60658 -0.00382 -0.01213 -0.01503 -0.02708 1.57950 A14 1.60659 -0.00383 -0.01214 -0.01503 -0.02708 1.57951 D1 1.89036 0.00208 0.00826 0.01486 0.02345 1.91382 D2 -1.97095 -0.00011 0.00010 0.00310 0.00331 -1.96764 D3 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D4 -1.89031 -0.00208 -0.00826 -0.01487 -0.02346 -1.91378 D5 1.97091 0.00011 -0.00010 -0.00309 -0.00330 1.96761 D6 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D7 1.89021 0.00208 0.00827 0.01489 0.02349 1.91370 D8 -1.97101 -0.00011 0.00011 0.00311 0.00333 -1.96768 D9 -0.00005 0.00000 0.00000 0.00001 0.00001 -0.00004 D10 -1.89026 -0.00208 -0.00826 -0.01488 -0.02348 -1.91374 D11 0.00005 0.00000 0.00000 -0.00001 -0.00001 0.00004 D12 1.97105 0.00011 -0.00011 -0.00311 -0.00334 1.96772 Item Value Threshold Converged? Maximum Force 0.007011 0.000450 NO RMS Force 0.003092 0.000300 NO Maximum Displacement 0.101346 0.001800 NO RMS Displacement 0.036852 0.001200 NO Predicted change in Energy=-1.874439D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.522173 -0.595548 0.000031 2 13 0 -1.522147 0.595507 -0.000032 3 17 0 1.723102 -2.671648 -0.000022 4 17 0 -1.722965 2.671619 0.000019 5 35 0 3.318164 0.801026 -0.000013 6 17 0 -0.000010 -0.000053 -1.620339 7 35 0 -3.318214 -0.800968 0.000011 8 17 0 0.000004 -0.000063 1.620336 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.269021 0.000000 3 Cl 2.085800 4.604991 0.000000 4 Cl 4.604922 2.085802 6.358135 0.000000 5 Br 2.275083 4.844672 3.821477 5.376998 0.000000 6 Cl 2.301577 2.301518 3.568187 3.568188 3.778554 7 Br 4.844745 2.275083 5.377203 3.821476 6.826999 8 Cl 2.301519 2.301573 3.568191 3.568183 3.778552 6 7 8 6 Cl 0.000000 7 Br 3.778555 0.000000 8 Cl 3.240675 3.778555 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.516505 0.609820 -0.000032 2 13 0 -1.516489 -0.609791 0.000031 3 17 0 1.697915 2.687716 0.000021 4 17 0 -1.697789 -2.687698 -0.000020 5 35 0 3.325540 -0.769816 0.000012 6 17 0 -0.000016 0.000047 1.620338 7 35 0 -3.325600 0.769745 -0.000012 8 17 0 -0.000001 0.000057 -1.620337 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6304734 0.2240396 0.1878661 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.2744827276 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=37523808. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41607928 A.U. after 11 cycles Convg = 0.6753D-08 -V/T = 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.002521867 0.002331321 -0.000003310 2 13 0.002521463 -0.002331033 0.000002886 3 17 0.001316683 -0.002898577 0.000000344 4 17 -0.001316606 0.002898391 -0.000000307 5 35 -0.000523427 -0.000303908 0.000000342 6 17 0.000001971 -0.000000640 -0.000697375 7 35 0.000523489 0.000303735 -0.000000314 8 17 -0.000001705 0.000000712 0.000697733 ------------------------------------------------------------------- Cartesian Forces: Max 0.002898577 RMS 0.001377826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003010817 RMS 0.001082031 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= -1.75D-03 DEPred=-1.87D-03 R= 9.33D-01 SS= 1.41D+00 RLast= 1.92D-01 DXNew= 8.4853D-01 5.7718D-01 Trust test= 9.33D-01 RLast= 1.92D-01 DXMaxT set to 5.77D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.07154 0.11052 0.11077 0.11829 Eigenvalues --- 0.12523 0.12692 0.13108 0.13250 0.13250 Eigenvalues --- 0.13508 0.13508 0.15472 0.16865 0.17848 Eigenvalues --- 0.20632 0.22363 0.25328 RFO step: Lambda=-2.39247238D-04 EMin= 2.30000003D-03 Quartic linear search produced a step of 0.01554. Iteration 1 RMS(Cart)= 0.01109617 RMS(Int)= 0.00005657 Iteration 2 RMS(Cart)= 0.00004741 RMS(Int)= 0.00003378 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003378 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94159 0.00301 -0.00090 0.01049 0.00959 3.95119 R2 4.29928 -0.00060 0.00043 -0.00660 -0.00616 4.29312 R3 4.34935 -0.00022 -0.00115 -0.00591 -0.00706 4.34229 R4 4.34924 -0.00021 -0.00115 -0.00588 -0.00703 4.34221 R5 3.94159 0.00301 -0.00090 0.01049 0.00959 3.95119 R6 4.34924 -0.00021 -0.00115 -0.00588 -0.00703 4.34221 R7 4.29928 -0.00060 0.00043 -0.00659 -0.00616 4.29312 R8 4.34934 -0.00021 -0.00115 -0.00591 -0.00706 4.34228 A1 2.13525 -0.00089 -0.00023 -0.00665 -0.00687 2.12839 A2 1.89782 0.00076 0.00019 0.00798 0.00811 1.90592 A3 1.89786 0.00076 0.00019 0.00797 0.00810 1.90595 A4 1.94256 -0.00065 -0.00019 -0.00614 -0.00631 1.93625 A5 1.94259 -0.00065 -0.00019 -0.00615 -0.00631 1.93628 A6 1.56209 0.00135 0.00042 0.00749 0.00789 1.56998 A7 1.89785 0.00076 0.00019 0.00798 0.00810 1.90595 A8 2.13525 -0.00089 -0.00023 -0.00664 -0.00686 2.12838 A9 1.89782 0.00076 0.00019 0.00798 0.00811 1.90592 A10 1.94259 -0.00065 -0.00019 -0.00615 -0.00631 1.93628 A11 1.56209 0.00135 0.00042 0.00749 0.00789 1.56998 A12 1.94256 -0.00065 -0.00019 -0.00614 -0.00631 1.93625 A13 1.57950 -0.00135 -0.00042 -0.00749 -0.00789 1.57161 A14 1.57951 -0.00135 -0.00042 -0.00749 -0.00789 1.57161 D1 1.91382 0.00138 0.00036 0.01200 0.01243 1.92624 D2 -1.96764 0.00024 0.00005 0.00444 0.00450 -1.96314 D3 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00000 D4 -1.91378 -0.00138 -0.00036 -0.01201 -0.01244 -1.92621 D5 1.96761 -0.00024 -0.00005 -0.00443 -0.00449 1.96312 D6 -0.00004 0.00000 0.00000 0.00003 0.00003 0.00000 D7 1.91370 0.00138 0.00036 0.01208 0.01251 1.92621 D8 -1.96768 0.00024 0.00005 0.00450 0.00456 -1.96312 D9 -0.00004 0.00000 0.00000 0.00003 0.00003 0.00000 D10 -1.91374 -0.00138 -0.00036 -0.01207 -0.01250 -1.92624 D11 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00000 D12 1.96772 -0.00024 -0.00005 -0.00451 -0.00457 1.96315 Item Value Threshold Converged? Maximum Force 0.003011 0.000450 NO RMS Force 0.001082 0.000300 NO Maximum Displacement 0.032446 0.001800 NO RMS Displacement 0.011088 0.001200 NO Predicted change in Energy=-1.213497D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.510704 -0.599980 0.000022 2 13 0 -1.510676 0.599946 -0.000024 3 17 0 1.730954 -2.679225 -0.000020 4 17 0 -1.730918 2.679192 0.000017 5 35 0 3.301064 0.798512 -0.000011 6 17 0 0.000008 -0.000014 -1.624140 7 35 0 -3.301045 -0.798537 0.000009 8 17 0 0.000017 -0.000023 1.624138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.250932 0.000000 3 Cl 2.090877 4.610979 0.000000 4 Cl 4.610974 2.090878 6.379435 0.000000 5 Br 2.271821 4.815836 3.815744 5.371946 0.000000 6 Cl 2.297839 2.297798 3.579401 3.579405 3.764626 7 Br 4.815843 2.271822 5.371964 3.815743 6.792526 8 Cl 2.297798 2.297838 3.579407 3.579399 3.764629 6 7 8 6 Cl 0.000000 7 Br 3.764631 0.000000 8 Cl 3.248278 3.764628 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.507530 0.607864 -0.000023 2 13 0 -1.507528 -0.607860 0.000023 3 17 0 1.716894 2.688233 0.000019 4 17 0 -1.716883 -2.688230 -0.000018 5 35 0 3.305186 -0.781238 0.000010 6 17 0 -0.000005 -0.000001 1.624139 7 35 0 -3.305192 0.781232 -0.000010 8 17 0 0.000004 0.000008 -1.624139 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6275698 0.2257769 0.1889459 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.2077670511 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 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 NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=37523808. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41624511 A.U. after 10 cycles Convg = 0.5799D-08 -V/T = 2.0096 1 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=0 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 -0.001370994 0.000145711 -0.000002381 2 13 0.001370874 -0.000145413 0.000002327 3 17 0.000680189 -0.001164104 0.000000329 4 17 -0.000680206 0.001164001 -0.000000312 5 35 0.000368059 0.000322111 0.000000279 6 17 0.000001298 -0.000000538 -0.000622452 7 35 -0.000367982 -0.000322147 -0.000000268 8 17 -0.000001239 0.000000379 0.000622478 ------------------------------------------------------------------- Cartesian Forces: Max 0.001370994 RMS 0.000601734 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001227763 RMS 0.000489412 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= -1.66D-04 DEPred=-1.21D-04 R= 1.37D+00 SS= 1.41D+00 RLast= 4.39D-02 DXNew= 9.7069D-01 1.3172D-01 Trust test= 1.37D+00 RLast= 4.39D-02 DXMaxT set to 5.77D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.05409 0.10414 0.11052 0.11829 Eigenvalues --- 0.12703 0.13094 0.13403 0.13403 0.13582 Eigenvalues --- 0.13582 0.14225 0.14596 0.16789 0.17772 Eigenvalues --- 0.19566 0.20632 0.24250 RFO step: Lambda=-3.41107148D-05 EMin= 2.30000018D-03 Quartic linear search produced a step of 0.64172. Iteration 1 RMS(Cart)= 0.00854942 RMS(Int)= 0.00005641 Iteration 2 RMS(Cart)= 0.00003508 RMS(Int)= 0.00004437 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95119 0.00123 0.00616 0.00089 0.00705 3.95823 R2 4.29312 0.00049 -0.00396 0.00831 0.00436 4.29748 R3 4.34229 0.00020 -0.00453 0.00281 -0.00173 4.34056 R4 4.34221 0.00021 -0.00451 0.00282 -0.00169 4.34052 R5 3.95119 0.00123 0.00616 0.00089 0.00705 3.95823 R6 4.34221 0.00021 -0.00451 0.00282 -0.00169 4.34052 R7 4.29312 0.00049 -0.00395 0.00831 0.00436 4.29748 R8 4.34228 0.00020 -0.00453 0.00281 -0.00172 4.34056 A1 2.12839 -0.00050 -0.00441 -0.00206 -0.00645 2.12193 A2 1.90592 0.00045 0.00520 0.00289 0.00800 1.91392 A3 1.90595 0.00045 0.00520 0.00288 0.00798 1.91394 A4 1.93625 -0.00028 -0.00405 -0.00166 -0.00568 1.93057 A5 1.93628 -0.00028 -0.00405 -0.00167 -0.00569 1.93058 A6 1.56998 0.00045 0.00506 0.00045 0.00549 1.57547 A7 1.90595 0.00045 0.00520 0.00288 0.00799 1.91394 A8 2.12838 -0.00050 -0.00441 -0.00206 -0.00645 2.12193 A9 1.90592 0.00045 0.00520 0.00289 0.00800 1.91392 A10 1.93628 -0.00028 -0.00405 -0.00167 -0.00570 1.93058 A11 1.56998 0.00045 0.00506 0.00045 0.00549 1.57547 A12 1.93625 -0.00028 -0.00405 -0.00166 -0.00568 1.93057 A13 1.57161 -0.00045 -0.00506 -0.00045 -0.00549 1.56612 A14 1.57161 -0.00045 -0.00506 -0.00045 -0.00549 1.56612 D1 1.92624 0.00070 0.00798 0.00360 0.01166 1.93791 D2 -1.96314 0.00016 0.00289 0.00187 0.00477 -1.95837 D3 0.00000 0.00000 -0.00002 -0.00001 -0.00003 -0.00003 D4 -1.92621 -0.00070 -0.00798 -0.00361 -0.01168 -1.93789 D5 1.96312 -0.00016 -0.00288 -0.00186 -0.00476 1.95836 D6 0.00000 0.00000 0.00002 0.00001 0.00003 0.00003 D7 1.92621 0.00070 0.00803 0.00363 0.01173 1.93795 D8 -1.96312 0.00016 0.00293 0.00188 0.00482 -1.95830 D9 0.00000 0.00000 0.00002 0.00001 0.00003 0.00003 D10 -1.92624 -0.00070 -0.00802 -0.00362 -0.01172 -1.93796 D11 0.00000 0.00000 -0.00002 -0.00001 -0.00003 -0.00003 D12 1.96315 -0.00016 -0.00293 -0.00188 -0.00483 1.95832 Item Value Threshold Converged? Maximum Force 0.001228 0.000450 NO RMS Force 0.000489 0.000300 NO Maximum Displacement 0.018243 0.001800 NO RMS Displacement 0.008541 0.001200 NO Predicted change in Energy=-4.556254D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.502758 -0.606093 0.000010 2 13 0 -1.502730 0.606065 -0.000012 3 17 0 1.740521 -2.687161 -0.000016 4 17 0 -1.740572 2.687124 0.000014 5 35 0 3.292454 0.796991 -0.000009 6 17 0 0.000023 0.000019 -1.627957 7 35 0 -3.292374 -0.797085 0.000006 8 17 0 0.000029 0.000011 1.627956 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.240723 0.000000 3 Cl 2.094606 4.622122 0.000000 4 Cl 4.622171 2.094606 6.403198 0.000000 5 Br 2.274128 4.798984 3.814159 5.376240 0.000000 6 Cl 2.296925 2.296903 3.591721 3.591726 3.758389 7 Br 4.798935 2.274128 5.376097 3.814158 6.775031 8 Cl 2.296903 2.296925 3.591726 3.591721 3.758392 6 7 8 6 Cl 0.000000 7 Br 3.758393 0.000000 8 Cl 3.255913 3.758390 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.501770 0.608467 -0.000011 2 13 0 -1.501780 -0.608485 0.000011 3 17 0 1.736211 2.689912 0.000015 4 17 0 -1.736301 -2.689921 -0.000015 5 35 0 3.293703 -0.791759 0.000008 6 17 0 0.000003 -0.000042 1.627956 7 35 0 -3.293661 0.791807 -0.000007 8 17 0 0.000009 -0.000034 -1.627957 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6243629 0.2265206 0.1892962 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 824.4107730635 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 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 NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=37523808. SCF Done: E(RB3LYP) = -2352.41629445 A.U. after 8 cycles Convg = 0.2824D-08 -V/T = 2.0097 1 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=0 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 0.000136515 -0.000564670 -0.000001269 2 13 -0.000136430 0.000564948 0.000001383 3 17 0.000106089 0.000184968 0.000000214 4 17 -0.000106047 -0.000184966 -0.000000218 5 35 0.000057758 0.000053401 0.000000176 6 17 0.000000574 -0.000000363 -0.000118262 7 35 -0.000057760 -0.000053413 -0.000000180 8 17 -0.000000698 0.000000095 0.000118156 ------------------------------------------------------------------- Cartesian Forces: Max 0.000564948 RMS 0.000183317 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000194579 RMS 0.000130121 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.93D-05 DEPred=-4.56D-05 R= 1.08D+00 SS= 1.41D+00 RLast= 3.71D-02 DXNew= 9.7069D-01 1.1133D-01 Trust test= 1.08D+00 RLast= 3.71D-02 DXMaxT set to 5.77D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.04747 0.09699 0.11052 0.11829 Eigenvalues --- 0.12708 0.13082 0.13525 0.13525 0.13625 Eigenvalues --- 0.13625 0.13676 0.14742 0.16724 0.17720 Eigenvalues --- 0.20425 0.20632 0.25881 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-1.48429516D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.07930 -0.07930 Iteration 1 RMS(Cart)= 0.00182384 RMS(Int)= 0.00000236 Iteration 2 RMS(Cart)= 0.00000117 RMS(Int)= 0.00000212 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000212 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.95823 -0.00017 0.00056 -0.00087 -0.00031 3.95793 R2 4.29748 0.00008 0.00035 0.00023 0.00058 4.29806 R3 4.34056 0.00018 -0.00014 0.00158 0.00145 4.34200 R4 4.34052 0.00018 -0.00013 0.00159 0.00146 4.34197 R5 3.95823 -0.00017 0.00056 -0.00087 -0.00031 3.95793 R6 4.34052 0.00018 -0.00013 0.00159 0.00146 4.34197 R7 4.29748 0.00008 0.00035 0.00023 0.00058 4.29806 R8 4.34056 0.00018 -0.00014 0.00158 0.00145 4.34200 A1 2.12193 -0.00012 -0.00051 -0.00041 -0.00092 2.12101 A2 1.91392 0.00016 0.00063 0.00104 0.00167 1.91559 A3 1.91394 0.00016 0.00063 0.00104 0.00166 1.91560 A4 1.93057 -0.00001 -0.00045 -0.00043 -0.00089 1.92968 A5 1.93058 -0.00001 -0.00045 -0.00044 -0.00089 1.92969 A6 1.57547 -0.00019 0.00044 -0.00089 -0.00045 1.57502 A7 1.91394 0.00016 0.00063 0.00104 0.00166 1.91560 A8 2.12193 -0.00012 -0.00051 -0.00041 -0.00092 2.12101 A9 1.91392 0.00016 0.00063 0.00104 0.00167 1.91559 A10 1.93058 -0.00001 -0.00045 -0.00044 -0.00089 1.92969 A11 1.57547 -0.00019 0.00044 -0.00089 -0.00045 1.57502 A12 1.93057 -0.00001 -0.00045 -0.00044 -0.00089 1.92968 A13 1.56612 0.00019 -0.00044 0.00089 0.00045 1.56657 A14 1.56612 0.00019 -0.00044 0.00089 0.00045 1.56657 D1 1.93791 0.00012 0.00092 0.00094 0.00187 1.93978 D2 -1.95837 0.00009 0.00038 0.00093 0.00131 -1.95706 D3 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D4 -1.93789 -0.00012 -0.00093 -0.00095 -0.00188 -1.93977 D5 1.95836 -0.00009 -0.00038 -0.00093 -0.00131 1.95705 D6 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D7 1.93795 0.00012 0.00093 0.00089 0.00183 1.93977 D8 -1.95830 0.00009 0.00038 0.00087 0.00126 -1.95705 D9 0.00003 0.00000 0.00000 -0.00003 -0.00003 0.00000 D10 -1.93796 -0.00012 -0.00093 -0.00089 -0.00182 -1.93979 D11 -0.00003 0.00000 0.00000 0.00003 0.00003 0.00000 D12 1.95832 -0.00009 -0.00038 -0.00088 -0.00126 1.95706 Item Value Threshold Converged? Maximum Force 0.000195 0.000450 YES RMS Force 0.000130 0.000300 YES Maximum Displacement 0.005792 0.001800 NO RMS Displacement 0.001823 0.001200 NO Predicted change in Energy=-2.132118D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.502966 -0.608006 0.000006 2 13 0 -1.502939 0.607974 -0.000008 3 17 0 1.743586 -2.688582 -0.000015 4 17 0 -1.743565 2.688550 0.000013 5 35 0 3.292255 0.796092 -0.000007 6 17 0 0.000011 -0.000010 -1.628136 7 35 0 -3.292224 -0.796128 0.000005 8 17 0 0.000017 -0.000018 1.628134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.242541 0.000000 3 Cl 2.094444 4.626792 0.000000 4 Cl 4.626796 2.094444 6.408882 0.000000 5 Br 2.274433 4.798883 3.813309 5.379673 0.000000 6 Cl 2.297690 2.297674 3.594336 3.594340 3.758118 7 Br 4.798879 2.274433 5.379663 3.813309 6.774255 8 Cl 2.297674 2.297690 3.594340 3.594337 3.758120 6 7 8 6 Cl 0.000000 7 Br 3.758120 0.000000 8 Cl 3.256270 3.758118 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.502631 0.608784 -0.000007 2 13 0 -1.502631 -0.608785 0.000007 3 17 0 1.742151 2.689487 0.000014 4 17 0 -1.742158 -2.689487 -0.000014 5 35 0 3.292661 -0.794368 0.000006 6 17 0 -0.000002 -0.000007 1.628135 7 35 0 -3.292659 0.794371 -0.000006 8 17 0 0.000004 0.000002 -1.628135 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6239454 0.2264640 0.1892241 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 824.1269034684 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 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 NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=37523808. SCF Done: E(RB3LYP) = -2352.41629742 A.U. after 6 cycles Convg = 0.9140D-08 -V/T = 2.0097 1 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=0 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 0.000091211 -0.000350247 -0.000000919 2 13 -0.000091197 0.000350266 0.000000972 3 17 0.000032265 0.000175361 0.000000147 4 17 -0.000032246 -0.000175367 -0.000000151 5 35 0.000016095 0.000018708 0.000000121 6 17 0.000000451 -0.000000170 0.000039529 7 35 -0.000016096 -0.000018720 -0.000000125 8 17 -0.000000482 0.000000169 -0.000039575 ------------------------------------------------------------------- Cartesian Forces: Max 0.000350266 RMS 0.000117248 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000172235 RMS 0.000080383 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 Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.97D-06 DEPred=-2.13D-06 R= 1.39D+00 SS= 1.41D+00 RLast= 6.81D-03 DXNew= 9.7069D-01 2.0425D-02 Trust test= 1.39D+00 RLast= 6.81D-03 DXMaxT set to 5.77D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.03797 0.08045 0.11052 0.11829 Eigenvalues --- 0.12706 0.13082 0.13529 0.13529 0.13613 Eigenvalues --- 0.13613 0.13666 0.15228 0.16726 0.17718 Eigenvalues --- 0.20632 0.20727 0.22116 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-6.55760375D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.01711 -1.08279 0.06568 Iteration 1 RMS(Cart)= 0.00169329 RMS(Int)= 0.00000216 Iteration 2 RMS(Cart)= 0.00000116 RMS(Int)= 0.00000198 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000198 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.95793 -0.00017 -0.00077 -0.00043 -0.00121 3.95672 R2 4.29806 0.00003 0.00030 0.00011 0.00041 4.29847 R3 4.34200 0.00005 0.00158 -0.00071 0.00087 4.34287 R4 4.34197 0.00005 0.00159 -0.00071 0.00088 4.34286 R5 3.95793 -0.00017 -0.00077 -0.00043 -0.00121 3.95672 R6 4.34197 0.00005 0.00159 -0.00071 0.00089 4.34286 R7 4.29806 0.00003 0.00030 0.00011 0.00041 4.29847 R8 4.34200 0.00005 0.00158 -0.00071 0.00087 4.34287 A1 2.12101 -0.00005 -0.00051 -0.00012 -0.00063 2.12038 A2 1.91559 0.00008 0.00117 0.00040 0.00157 1.91716 A3 1.91560 0.00008 0.00117 0.00039 0.00157 1.91717 A4 1.92968 0.00001 -0.00053 -0.00022 -0.00075 1.92893 A5 1.92969 0.00001 -0.00053 -0.00023 -0.00076 1.92893 A6 1.57502 -0.00016 -0.00082 -0.00024 -0.00106 1.57397 A7 1.91560 0.00008 0.00117 0.00039 0.00157 1.91717 A8 2.12101 -0.00005 -0.00051 -0.00012 -0.00063 2.12038 A9 1.91559 0.00008 0.00117 0.00040 0.00157 1.91716 A10 1.92969 0.00001 -0.00053 -0.00023 -0.00076 1.92893 A11 1.57502 -0.00016 -0.00082 -0.00024 -0.00106 1.57397 A12 1.92968 0.00001 -0.00053 -0.00022 -0.00075 1.92893 A13 1.56657 0.00016 0.00082 0.00024 0.00106 1.56763 A14 1.56657 0.00016 0.00082 0.00024 0.00106 1.56763 D1 1.93978 0.00004 0.00114 0.00036 0.00150 1.94128 D2 -1.95706 0.00006 0.00102 0.00035 0.00137 -1.95569 D3 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00000 D4 -1.93977 -0.00004 -0.00114 -0.00037 -0.00151 -1.94128 D5 1.95705 -0.00006 -0.00102 -0.00035 -0.00137 1.95569 D6 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00000 D7 1.93977 0.00004 0.00109 0.00041 0.00150 1.94127 D8 -1.95705 0.00006 0.00096 0.00040 0.00136 -1.95569 D9 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00000 D10 -1.93979 -0.00004 -0.00109 -0.00041 -0.00149 -1.94128 D11 0.00000 0.00000 0.00003 -0.00002 0.00000 0.00000 D12 1.95706 -0.00006 -0.00096 -0.00040 -0.00136 1.95570 Item Value Threshold Converged? Maximum Force 0.000172 0.000450 YES RMS Force 0.000080 0.000300 YES Maximum Displacement 0.005203 0.001800 NO RMS Displacement 0.001693 0.001200 NO Predicted change in Energy=-1.127863D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.503469 -0.609925 0.000000 2 13 0 -1.503442 0.609892 -0.000002 3 17 0 1.746339 -2.689596 -0.000013 4 17 0 -1.746305 2.689564 0.000011 5 35 0 3.292249 0.795173 -0.000006 6 17 0 0.000010 -0.000014 -1.627609 7 35 0 -3.292227 -0.795199 0.000004 8 17 0 0.000015 -0.000023 1.627607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.244915 0.000000 3 Cl 2.093804 4.631167 0.000000 4 Cl 4.631162 2.093804 6.413574 0.000000 5 Br 2.274650 4.799269 3.812276 5.382913 0.000000 6 Cl 2.298150 2.298142 3.596190 3.596192 3.757693 7 Br 4.799274 2.274650 5.382926 3.812276 6.773818 8 Cl 2.298142 2.298150 3.596192 3.596190 3.757694 6 7 8 6 Cl 0.000000 7 Br 3.757694 0.000000 8 Cl 3.255216 3.757693 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.503730 0.609234 -0.000001 2 13 0 -1.503729 -0.609233 0.000001 3 17 0 1.747534 2.688796 0.000012 4 17 0 -1.747526 -2.688795 -0.000012 5 35 0 3.291879 -0.796667 0.000005 6 17 0 -0.000003 -0.000001 1.627608 7 35 0 -3.291882 0.796662 -0.000005 8 17 0 0.000002 0.000008 -1.627608 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6237753 0.2264067 0.1891514 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.9590790835 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 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 NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. 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 (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) 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. Keep R1 ints in memory in canonical form, NReq=37523808. SCF Done: E(RB3LYP) = -2352.41629858 A.U. after 7 cycles Convg = 0.4979D-08 -V/T = 2.0097 1 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=0 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 0.000012491 -0.000014101 -0.000000435 2 13 -0.000012514 0.000014053 0.000000431 3 17 -0.000005669 0.000007010 0.000000065 4 17 0.000005671 -0.000006999 -0.000000066 5 35 -0.000002615 -0.000004734 0.000000054 6 17 0.000000226 -0.000000065 0.000049807 7 35 0.000002625 0.000004739 -0.000000055 8 17 -0.000000215 0.000000095 -0.000049801 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049807 RMS 0.000015668 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000039435 RMS 0.000015446 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -1.16D-06 DEPred=-1.13D-06 R= 1.03D+00 SS= 1.41D+00 RLast= 6.34D-03 DXNew= 9.7069D-01 1.9011D-02 Trust test= 1.03D+00 RLast= 6.34D-03 DXMaxT set to 5.77D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.03774 0.08011 0.11052 0.11829 Eigenvalues --- 0.12704 0.13084 0.13523 0.13523 0.13593 Eigenvalues --- 0.13593 0.13652 0.14765 0.16736 0.17719 Eigenvalues --- 0.17779 0.20632 0.21253 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.97948809D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.22093 -0.39406 0.17154 0.00159 Iteration 1 RMS(Cart)= 0.00016820 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.95672 -0.00001 -0.00023 0.00014 -0.00009 3.95663 R2 4.29847 0.00000 -0.00002 0.00000 -0.00002 4.29845 R3 4.34287 -0.00001 -0.00006 -0.00001 -0.00007 4.34280 R4 4.34286 -0.00001 -0.00005 -0.00001 -0.00007 4.34279 R5 3.95672 -0.00001 -0.00023 0.00014 -0.00009 3.95663 R6 4.34286 -0.00001 -0.00005 -0.00001 -0.00007 4.34279 R7 4.29847 0.00000 -0.00002 0.00000 -0.00002 4.29845 R8 4.34287 -0.00001 -0.00006 -0.00001 -0.00007 4.34280 A1 2.12038 0.00000 0.00003 0.00003 0.00006 2.12044 A2 1.91716 0.00001 0.00005 0.00001 0.00005 1.91721 A3 1.91717 0.00001 0.00005 0.00001 0.00005 1.91722 A4 1.92893 0.00001 0.00000 0.00002 0.00001 1.92894 A5 1.92893 0.00001 0.00000 0.00002 0.00001 1.92894 A6 1.57397 -0.00004 -0.00016 -0.00011 -0.00027 1.57369 A7 1.91717 0.00001 0.00004 0.00001 0.00005 1.91722 A8 2.12038 0.00000 0.00003 0.00003 0.00006 2.12044 A9 1.91716 0.00001 0.00005 0.00001 0.00005 1.91721 A10 1.92893 0.00001 0.00000 0.00002 0.00001 1.92894 A11 1.57397 -0.00004 -0.00016 -0.00011 -0.00027 1.57369 A12 1.92893 0.00001 0.00000 0.00002 0.00001 1.92894 A13 1.56763 0.00004 0.00016 0.00011 0.00027 1.56790 A14 1.56763 0.00004 0.00016 0.00011 0.00027 1.56790 D1 1.94128 -0.00001 -0.00001 -0.00003 -0.00005 1.94124 D2 -1.95569 0.00001 0.00007 0.00003 0.00010 -1.95560 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -1.94128 0.00001 0.00001 0.00003 0.00004 -1.94123 D5 1.95569 -0.00001 -0.00007 -0.00003 -0.00009 1.95559 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 1.94127 -0.00001 0.00000 -0.00003 -0.00004 1.94123 D8 -1.95569 0.00001 0.00007 0.00002 0.00010 -1.95559 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -1.94128 0.00001 0.00000 0.00004 0.00004 -1.94124 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 1.95570 -0.00001 -0.00008 -0.00002 -0.00010 1.95560 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.000467 0.001800 YES RMS Displacement 0.000168 0.001200 YES Predicted change in Energy=-2.435287D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.0938 -DE/DX = 0.0 ! ! R2 R(1,5) 2.2746 -DE/DX = 0.0 ! ! R3 R(1,6) 2.2981 -DE/DX = 0.0 ! ! R4 R(1,8) 2.2981 -DE/DX = 0.0 ! ! R5 R(2,4) 2.0938 -DE/DX = 0.0 ! ! R6 R(2,6) 2.2981 -DE/DX = 0.0 ! ! R7 R(2,7) 2.2747 -DE/DX = 0.0 ! ! R8 R(2,8) 2.2981 -DE/DX = 0.0 ! ! A1 A(3,1,5) 121.4889 -DE/DX = 0.0 ! ! A2 A(3,1,6) 109.8452 -DE/DX = 0.0 ! ! A3 A(3,1,8) 109.8456 -DE/DX = 0.0 ! ! A4 A(5,1,6) 110.5194 -DE/DX = 0.0 ! ! A5 A(5,1,8) 110.5197 -DE/DX = 0.0 ! ! A6 A(6,1,8) 90.1816 -DE/DX = 0.0 ! ! A7 A(4,2,6) 109.8456 -DE/DX = 0.0 ! ! A8 A(4,2,7) 121.4889 -DE/DX = 0.0 ! ! A9 A(4,2,8) 109.8452 -DE/DX = 0.0 ! ! A10 A(6,2,7) 110.5197 -DE/DX = 0.0 ! ! A11 A(6,2,8) 90.1816 -DE/DX = 0.0 ! ! A12 A(7,2,8) 110.5194 -DE/DX = 0.0 ! ! A13 A(1,6,2) 89.8184 -DE/DX = 0.0 ! ! A14 A(1,8,2) 89.8184 -DE/DX = 0.0 ! ! D1 D(3,1,6,2) 111.2273 -DE/DX = 0.0 ! ! D2 D(5,1,6,2) -112.0529 -DE/DX = 0.0 ! ! D3 D(8,1,6,2) 0.0001 -DE/DX = 0.0 ! ! D4 D(3,1,8,2) -111.2269 -DE/DX = 0.0 ! ! D5 D(5,1,8,2) 112.0526 -DE/DX = 0.0 ! ! D6 D(6,1,8,2) -0.0001 -DE/DX = 0.0 ! ! D7 D(4,2,6,1) 111.2267 -DE/DX = 0.0 ! ! D8 D(7,2,6,1) -112.0529 -DE/DX = 0.0 ! ! D9 D(8,2,6,1) -0.0001 -DE/DX = 0.0 ! ! D10 D(4,2,8,1) -111.227 -DE/DX = 0.0 ! ! D11 D(6,2,8,1) 0.0001 -DE/DX = 0.0 ! ! D12 D(7,2,8,1) 112.0532 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.503469 -0.609925 0.000000 2 13 0 -1.503442 0.609892 -0.000002 3 17 0 1.746339 -2.689596 -0.000013 4 17 0 -1.746305 2.689564 0.000011 5 35 0 3.292249 0.795173 -0.000006 6 17 0 0.000010 -0.000014 -1.627609 7 35 0 -3.292227 -0.795199 0.000004 8 17 0 0.000015 -0.000023 1.627607 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.244915 0.000000 3 Cl 2.093804 4.631167 0.000000 4 Cl 4.631162 2.093804 6.413574 0.000000 5 Br 2.274650 4.799269 3.812276 5.382913 0.000000 6 Cl 2.298150 2.298142 3.596190 3.596192 3.757693 7 Br 4.799274 2.274650 5.382926 3.812276 6.773818 8 Cl 2.298142 2.298150 3.596192 3.596190 3.757694 6 7 8 6 Cl 0.000000 7 Br 3.757694 0.000000 8 Cl 3.255216 3.757693 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.503730 0.609234 -0.000001 2 13 0 -1.503729 -0.609233 0.000001 3 17 0 1.747534 2.688796 0.000012 4 17 0 -1.747526 -2.688795 -0.000012 5 35 0 3.291879 -0.796667 0.000005 6 17 0 -0.000003 -0.000001 1.627608 7 35 0 -3.291882 0.796662 -0.000005 8 17 0 0.000002 0.000008 -1.627608 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6237753 0.2264067 0.1891514 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.59187-101.59184-101.53721-101.53720 -56.16348 Alpha occ. eigenvalues -- -56.16346 -9.52759 -9.52753 -9.47098 -9.47096 Alpha occ. eigenvalues -- -7.28556 -7.28555 -7.28468 -7.28468 -7.28125 Alpha occ. eigenvalues -- -7.28122 -7.23060 -7.23059 -7.22593 -7.22593 Alpha occ. eigenvalues -- -7.22572 -7.22571 -4.25132 -4.25130 -2.80531 Alpha occ. eigenvalues -- -2.80530 -2.80452 -2.80449 -2.80281 -2.80280 Alpha occ. eigenvalues -- -0.91068 -0.88779 -0.83727 -0.83553 -0.78031 Alpha occ. eigenvalues -- -0.77930 -0.51122 -0.50850 -0.46394 -0.43352 Alpha occ. eigenvalues -- -0.42997 -0.41242 -0.40892 -0.40144 -0.38859 Alpha occ. eigenvalues -- -0.37179 -0.35663 -0.35271 -0.34931 -0.34823 Alpha occ. eigenvalues -- -0.32584 -0.32053 -0.32036 -0.31845 Alpha virt. eigenvalues -- -0.06385 -0.04771 -0.03204 0.01410 0.01965 Alpha virt. eigenvalues -- 0.02807 0.03031 0.05058 0.08428 0.11542 Alpha virt. eigenvalues -- 0.13243 0.14619 0.15181 0.16953 0.18324 Alpha virt. eigenvalues -- 0.19621 0.27900 0.32943 0.33015 0.33246 Alpha virt. eigenvalues -- 0.33675 0.35193 0.37259 0.37422 0.37829 Alpha virt. eigenvalues -- 0.41231 0.43380 0.44135 0.47426 0.47873 Alpha virt. eigenvalues -- 0.49368 0.52525 0.53269 0.53314 0.53581 Alpha virt. eigenvalues -- 0.54342 0.55201 0.55377 0.58854 0.61792 Alpha virt. eigenvalues -- 0.61945 0.63475 0.63955 0.64570 0.64677 Alpha virt. eigenvalues -- 0.67043 0.68882 0.74315 0.79829 0.80540 Alpha virt. eigenvalues -- 0.81847 0.84456 0.84683 0.84804 0.85500 Alpha virt. eigenvalues -- 0.85655 0.86735 0.89811 0.95096 0.95467 Alpha virt. eigenvalues -- 0.96893 0.97990 1.05155 1.06566 1.09196 Alpha virt. eigenvalues -- 1.14460 1.25524 1.25845 19.29784 19.41006 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.291102 -0.044029 0.419842 -0.004649 0.448364 0.199155 2 Al -0.044029 11.291102 -0.004649 0.419842 -0.001669 0.199158 3 Cl 0.419842 -0.004649 16.823166 -0.000003 -0.017331 -0.018512 4 Cl -0.004649 0.419842 -0.000003 16.823166 0.000001 -0.018512 5 Br 0.448364 -0.001669 -0.017331 0.000001 6.756399 -0.018005 6 Cl 0.199155 0.199158 -0.018512 -0.018512 -0.018005 16.883673 7 Br -0.001669 0.448364 0.000001 -0.017331 -0.000003 -0.018005 8 Cl 0.199158 0.199155 -0.018512 -0.018512 -0.018005 -0.049980 7 8 1 Al -0.001669 0.199158 2 Al 0.448364 0.199155 3 Cl 0.000001 -0.018512 4 Cl -0.017331 -0.018512 5 Br -0.000003 -0.018005 6 Cl -0.018005 -0.049980 7 Br 6.756399 -0.018005 8 Cl -0.018005 16.883673 Mulliken atomic charges: 1 1 Al 0.492726 2 Al 0.492726 3 Cl -0.184003 4 Cl -0.184003 5 Br -0.149751 6 Cl -0.158971 7 Br -0.149751 8 Cl -0.158971 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492726 2 Al 0.492726 3 Cl -0.184003 4 Cl -0.184003 5 Br -0.149751 6 Cl -0.158971 7 Br -0.149751 8 Cl -0.158971 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 2636.7862 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= -116.9655 YY= -114.5760 ZZ= -102.9037 XY= -0.3463 XZ= -0.0001 YZ= -0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4838 YY= -3.0942 ZZ= 8.5780 XY= -0.3463 XZ= -0.0001 YZ= -0.0001 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.0002 ZZZ= 0.0000 XYY= -0.0001 XXY= -0.0001 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3051.4893 YYYY= -1434.0600 ZZZZ= -521.5052 XXXY= -194.1480 XXXZ= -0.0029 YYYX= -216.1727 YYYZ= -0.0016 ZZZX= -0.0026 ZZZY= -0.0016 XXYY= -743.4738 XXZZ= -568.9413 YYZZ= -325.7786 XXYZ= -0.0008 YYXZ= -0.0010 ZZXY= -54.2039 N-N= 8.239590790835D+02 E-N=-7.231345217616D+03 KE= 2.329924226016D+03 1\1\GINC-CX1-7-36-2\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\25-Feb-2013\ 0\\# opt b3lyp/gen geom=connectivity pseudo=read gfinput\\al2br2cl4opt _3rdisomerpseudo\\0,1\Al,1.5034692716,-0.6099250256,-0.0000002616\Al,- 1.5034422526,0.6098923928,-0.0000017494\Cl,1.7463394301,-2.6895958208, -0.0000129994\Cl,-1.7463054852,2.6895639533,0.0000110109\Br,3.29224901 68,0.7951726554,-0.0000055727\Cl,0.0000095026,-0.0000144758,-1.6276088 836\Br,-3.2922268338,-0.795199219,0.00000362\Cl,0.0000153504,-0.000023 4604,1.6276068358\\Version=EM64L-G09RevC.01\State=1-A\HF=-2352.4162986 \RMSD=4.979e-09\RMSF=1.567e-05\Dipole=-0.0000004,-0.0000017,0.\Quadrup ole=-4.0768409,-2.3007118,6.3775526,0.2582593,0.0000575,-0.0000433\PG= C01 [X(Al2Br2Cl4)]\\@ IF I HAVE SEEN FARTHER, IT IS BY STANDING ON THE SHOULDERS OF GIANTS. -- SIR ISAAC NEWTON Job cpu time: 0 days 0 hours 4 minutes 6.2 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 25 18:23:34 2013.