Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/73000/Gau-30679.inp -scrdir=/home/scan-user-1/run/73000/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 30680. 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.3915147.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_4thisomerpseudo2 ----------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: Al 1.74022 0.42725 0.00004 Al -1.74018 0.42728 -0.00004 Cl -2.63468 2.40243 -0.00001 Cl 0. 0.39705 -1.63755 Br -2.95072 -1.51838 0.00002 Cl 0.00003 0.39706 1.63755 Br 2.9506 -1.51847 -0.00002 Cl 2.63486 2.40233 0.00001 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.3898 estimate D2E/DX2 ! ! R2 R(1,6) 2.3897 estimate D2E/DX2 ! ! R3 R(1,7) 2.2915 estimate D2E/DX2 ! ! R4 R(1,8) 2.1683 estimate D2E/DX2 ! ! R5 R(2,3) 2.1683 estimate D2E/DX2 ! ! R6 R(2,4) 2.3897 estimate D2E/DX2 ! ! R7 R(2,5) 2.2915 estimate D2E/DX2 ! ! R8 R(2,6) 2.3898 estimate D2E/DX2 ! ! A1 A(4,1,6) 86.5097 estimate D2E/DX2 ! ! A2 A(4,1,7) 111.956 estimate D2E/DX2 ! ! A3 A(4,1,8) 108.1776 estimate D2E/DX2 ! ! A4 A(6,1,7) 111.9584 estimate D2E/DX2 ! ! A5 A(6,1,8) 108.1787 estimate D2E/DX2 ! ! A6 A(7,1,8) 123.7467 estimate D2E/DX2 ! ! A7 A(3,2,4) 108.1767 estimate D2E/DX2 ! ! A8 A(3,2,5) 123.7467 estimate D2E/DX2 ! ! A9 A(3,2,6) 108.1753 estimate D2E/DX2 ! ! A10 A(4,2,5) 111.9602 estimate D2E/DX2 ! ! A11 A(4,2,6) 86.5098 estimate D2E/DX2 ! ! A12 A(5,2,6) 111.9583 estimate D2E/DX2 ! ! A13 A(1,4,2) 93.4718 estimate D2E/DX2 ! ! A14 A(1,6,2) 93.4719 estimate D2E/DX2 ! ! D1 D(6,1,4,2) 1.4514 estimate D2E/DX2 ! ! D2 D(7,1,4,2) 113.744 estimate D2E/DX2 ! ! D3 D(8,1,4,2) -106.5447 estimate D2E/DX2 ! ! D4 D(4,1,6,2) -1.4514 estimate D2E/DX2 ! ! D5 D(7,1,6,2) -113.7416 estimate D2E/DX2 ! ! D6 D(8,1,6,2) 106.5436 estimate D2E/DX2 ! ! D7 D(3,2,4,1) 106.5412 estimate D2E/DX2 ! ! D8 D(5,2,4,1) -113.7443 estimate D2E/DX2 ! ! D9 D(6,2,4,1) -1.4514 estimate D2E/DX2 ! ! D10 D(3,2,6,1) -106.5425 estimate D2E/DX2 ! ! D11 D(4,2,6,1) 1.4514 estimate D2E/DX2 ! ! D12 D(5,2,6,1) 113.7463 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 1.740223 0.427250 0.000036 2 13 0 -1.740184 0.427280 -0.000035 3 17 0 -2.634680 2.402428 -0.000013 4 17 0 0.000004 0.397046 -1.637547 5 35 0 -2.950716 -1.518379 0.000017 6 17 0 0.000031 0.397056 1.637546 7 35 0 2.950598 -1.518465 -0.000015 8 17 0 2.634858 2.402331 0.000009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.480407 0.000000 3 Cl 4.800115 2.168256 0.000000 4 Cl 2.389760 2.389689 3.693864 0.000000 5 Br 5.078423 2.291501 3.933523 3.880363 0.000000 6 Cl 2.389690 2.389756 3.693889 3.275093 3.880374 7 Br 2.291466 5.078322 6.824129 3.880296 5.901314 8 Cl 2.168252 4.800189 5.269538 3.693943 6.824266 6 7 8 6 Cl 0.000000 7 Br 3.880293 0.000000 8 Cl 3.693910 3.933489 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 -1.740223 0.427250 -0.000036 2 13 0 1.740184 0.427280 0.000035 3 17 0 2.634680 2.402428 0.000013 4 17 0 -0.000004 0.397046 1.637547 5 35 0 2.950716 -1.518378 -0.000017 6 17 0 -0.000031 0.397056 -1.637546 7 35 0 -2.950598 -1.518465 0.000015 8 17 0 -2.634858 2.402331 -0.000009 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5184780 0.2286108 0.1798307 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 800.1461335528 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= 694 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) = -2352.40721535 A.U. after 12 cycles Convg = 0.4845D-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 -- -101.58477-101.58475-101.53681-101.53681 -56.17715 Alpha occ. eigenvalues -- -56.17713 -9.51866 -9.51861 -9.46921 -9.46919 Alpha occ. eigenvalues -- -7.27712 -7.27710 -7.27562 -7.27561 -7.27246 Alpha occ. eigenvalues -- -7.27243 -7.22923 -7.22923 -7.22413 -7.22413 Alpha occ. eigenvalues -- -7.22390 -7.22390 -4.26130 -4.26128 -2.81565 Alpha occ. eigenvalues -- -2.81565 -2.81449 -2.81448 -2.81274 -2.81274 Alpha occ. eigenvalues -- -0.89204 -0.87198 -0.82884 -0.82767 -0.78591 Alpha occ. eigenvalues -- -0.78532 -0.50159 -0.49122 -0.44819 -0.42598 Alpha occ. eigenvalues -- -0.41854 -0.40651 -0.39525 -0.38966 -0.38846 Alpha occ. eigenvalues -- -0.37366 -0.34929 -0.34760 -0.34525 -0.34509 Alpha occ. eigenvalues -- -0.32867 -0.32832 -0.32570 -0.32414 Alpha virt. eigenvalues -- -0.08854 -0.07126 -0.04762 0.00069 0.00836 Alpha virt. eigenvalues -- 0.01227 0.03105 0.04139 0.08116 0.12118 Alpha virt. eigenvalues -- 0.12614 0.14559 0.15112 0.17014 0.17723 Alpha virt. eigenvalues -- 0.19109 0.29631 0.32543 0.33782 0.34366 Alpha virt. eigenvalues -- 0.34384 0.35968 0.37340 0.37666 0.39317 Alpha virt. eigenvalues -- 0.42378 0.42500 0.45376 0.48165 0.48212 Alpha virt. eigenvalues -- 0.50388 0.50410 0.51392 0.53177 0.53294 Alpha virt. eigenvalues -- 0.53395 0.54585 0.57862 0.58705 0.60043 Alpha virt. eigenvalues -- 0.60749 0.60879 0.62169 0.63090 0.63622 Alpha virt. eigenvalues -- 0.65626 0.68655 0.75929 0.80815 0.81014 Alpha virt. eigenvalues -- 0.82423 0.84616 0.84746 0.85364 0.85858 Alpha virt. eigenvalues -- 0.85880 0.86046 0.87773 0.92966 0.93097 Alpha virt. eigenvalues -- 0.94974 0.95670 1.02080 1.03470 1.05888 Alpha virt. eigenvalues -- 1.09789 1.20992 1.21545 19.08841 19.38874 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.234835 -0.029611 -0.002961 0.180690 -0.002052 0.180715 2 Al -0.029611 11.234835 0.390190 0.180715 0.435085 0.180690 3 Cl -0.002961 0.390190 16.882484 -0.015690 -0.013550 -0.015688 4 Cl 0.180690 0.180715 -0.015690 16.992233 -0.014111 -0.047833 5 Br -0.002052 0.435085 -0.013550 -0.014111 6.750840 -0.014110 6 Cl 0.180715 0.180690 -0.015688 -0.047833 -0.014110 16.992232 7 Br 0.435096 -0.002051 -0.000001 -0.014113 0.000005 -0.014113 8 Cl 0.390193 -0.002962 0.000017 -0.015686 -0.000001 -0.015688 7 8 1 Al 0.435096 0.390193 2 Al -0.002051 -0.002962 3 Cl -0.000001 0.000017 4 Cl -0.014113 -0.015686 5 Br 0.000005 -0.000001 6 Cl -0.014113 -0.015688 7 Br 6.750819 -0.013551 8 Cl -0.013551 16.882474 Mulliken atomic charges: 1 1 Al 0.613095 2 Al 0.613109 3 Cl -0.224801 4 Cl -0.246206 5 Br -0.142105 6 Cl -0.246205 7 Br -0.142091 8 Cl -0.224796 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.613095 2 Al 0.613109 3 Cl -0.224801 4 Cl -0.246206 5 Br -0.142105 6 Cl -0.246205 7 Br -0.142091 8 Cl -0.224796 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 2986.9712 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.7079 Z= 0.0000 Tot= 0.7079 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.5319 YY= -115.9600 ZZ= -104.7182 XY= 0.0000 XZ= 0.0003 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4618 YY= -3.8900 ZZ= 7.3518 XY= 0.0000 XZ= 0.0003 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0034 YYY= -121.2004 ZZZ= -0.0001 XYY= 0.0007 XXY= -42.6936 XXZ= 0.0000 XZZ= 0.0011 YZZ= -34.1475 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3372.1607 YYYY= -1500.4702 ZZZZ= -539.4716 XXXY= 0.0033 XXXZ= -0.0020 YYYX= 0.0002 YYYZ= 0.0001 ZZZX= -0.0033 ZZZY= 0.0000 XXYY= -830.9774 XXZZ= -617.5972 YYZZ= -345.0705 XXYZ= -0.0001 YYXZ= -0.0023 ZZXY= 0.0010 N-N= 8.001461335528D+02 E-N=-7.183498685959D+03 KE= 2.329426191015D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 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 -0.009693267 0.015950995 -0.000001931 2 13 0.009690231 0.015947439 0.000001552 3 17 0.007905399 -0.020609073 -0.000000165 4 17 0.000000768 -0.001114997 0.012119880 5 35 0.003555036 0.005777888 -0.000000244 6 17 -0.000001078 -0.001115219 -0.012119617 7 35 -0.003549113 0.005770894 0.000000334 8 17 -0.007907976 -0.020607928 0.000000191 ------------------------------------------------------------------- Cartesian Forces: Max 0.020609073 RMS 0.009262947 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022034908 RMS 0.007264880 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 --- 0.00231 0.10954 0.11011 0.11012 0.11815 Eigenvalues --- 0.11821 0.12477 0.12485 0.12642 0.12814 Eigenvalues --- 0.12825 0.13147 0.16356 0.17712 0.18078 Eigenvalues --- 0.20746 0.20746 0.25000 RFO step: Lambda=-1.03538464D-02 EMin= 2.31372290D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05722720 RMS(Int)= 0.00029916 Iteration 2 RMS(Cart)= 0.00042605 RMS(Int)= 0.00005909 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00005909 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.51599 -0.01185 0.00000 -0.09216 -0.09216 4.42384 R2 4.51586 -0.01185 0.00000 -0.09213 -0.09213 4.42373 R3 4.33024 -0.00677 0.00000 -0.05623 -0.05623 4.27401 R4 4.09740 -0.02203 0.00000 -0.10116 -0.10116 3.99624 R5 4.09741 -0.02203 0.00000 -0.10116 -0.10116 3.99625 R6 4.51586 -0.01185 0.00000 -0.09213 -0.09213 4.42373 R7 4.33031 -0.00678 0.00000 -0.05631 -0.05631 4.27400 R8 4.51598 -0.01185 0.00000 -0.09216 -0.09216 4.42383 A1 1.50988 0.00567 0.00000 0.02397 0.02394 1.53382 A2 1.95400 -0.00190 0.00000 -0.00736 -0.00738 1.94662 A3 1.88806 0.00083 0.00000 0.00642 0.00631 1.89437 A4 1.95404 -0.00190 0.00000 -0.00737 -0.00738 1.94666 A5 1.88807 0.00083 0.00000 0.00643 0.00631 1.89439 A6 2.15979 -0.00125 0.00000 -0.01044 -0.01046 2.14932 A7 1.88804 0.00084 0.00000 0.00644 0.00632 1.89436 A8 2.15979 -0.00125 0.00000 -0.01044 -0.01047 2.14932 A9 1.88802 0.00084 0.00000 0.00644 0.00632 1.89434 A10 1.95407 -0.00190 0.00000 -0.00738 -0.00739 1.94668 A11 1.50988 0.00567 0.00000 0.02397 0.02394 1.53382 A12 1.95404 -0.00190 0.00000 -0.00738 -0.00739 1.94665 A13 1.63139 -0.00569 0.00000 -0.02397 -0.02394 1.60745 A14 1.63139 -0.00569 0.00000 -0.02397 -0.02394 1.60746 D1 0.02533 0.00083 0.00000 -0.00025 -0.00016 0.02517 D2 1.98521 0.00092 0.00000 0.00088 0.00087 1.98608 D3 -1.85956 -0.00192 0.00000 -0.01510 -0.01518 -1.87474 D4 -0.02533 -0.00083 0.00000 0.00025 0.00016 -0.02517 D5 -1.98517 -0.00092 0.00000 -0.00089 -0.00088 -1.98604 D6 1.85954 0.00192 0.00000 0.01510 0.01518 1.87472 D7 1.85949 0.00193 0.00000 0.01511 0.01519 1.87469 D8 -1.98521 -0.00092 0.00000 -0.00087 -0.00086 -1.98608 D9 -0.02533 -0.00083 0.00000 0.00025 0.00016 -0.02517 D10 -1.85952 -0.00193 0.00000 -0.01511 -0.01519 -1.87471 D11 0.02533 0.00083 0.00000 -0.00025 -0.00016 0.02517 D12 1.98525 0.00092 0.00000 0.00087 0.00086 1.98611 Item Value Threshold Converged? Maximum Force 0.022035 0.000450 NO RMS Force 0.007265 0.000300 NO Maximum Displacement 0.148380 0.001800 NO RMS Displacement 0.057141 0.001200 NO Predicted change in Energy=-5.512445D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.685390 0.437385 0.000032 2 13 0 -1.685355 0.437425 -0.000031 3 17 0 -2.585797 2.350866 -0.000009 4 17 0 0.000007 0.407960 -1.624428 5 35 0 -2.872197 -1.487854 0.000015 6 17 0 0.000023 0.407968 1.624427 7 35 0 2.872117 -1.487972 -0.000012 8 17 0 2.585945 2.350770 0.000005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.370744 0.000000 3 Cl 4.680218 2.114723 0.000000 4 Cl 2.340993 2.340935 3.619393 0.000000 5 Br 4.947539 2.261701 3.849389 3.805585 0.000000 6 Cl 2.340937 2.340989 3.619407 3.248854 3.805589 7 Br 2.261708 4.947494 6.672743 3.805561 5.744314 8 Cl 2.114720 4.680266 5.171742 3.619443 6.672807 6 7 8 6 Cl 0.000000 7 Br 3.805563 0.000000 8 Cl 3.619422 3.849394 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 -1.685380 0.431204 -0.000031 2 13 0 1.685364 0.431202 0.000031 3 17 0 2.585829 2.344632 0.000009 4 17 0 0.000002 0.401757 1.624428 5 35 0 2.872183 -1.494092 -0.000014 6 17 0 -0.000014 0.401766 -1.624427 7 35 0 -2.872131 -1.494139 0.000012 8 17 0 -2.585912 2.344599 -0.000004 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5367845 0.2397975 0.1885799 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 816.9412607003 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= 698 LenP2D= 4194. 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) = -2352.41442125 A.U. after 11 cycles Convg = 0.9480D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 698 LenP2D= 4194. 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 -0.010257915 0.009536717 -0.000002220 2 13 0.010258665 0.009540087 0.000001993 3 17 0.001866129 -0.006712493 -0.000000142 4 17 0.000001731 -0.001099266 0.005137125 5 35 -0.001118873 -0.001727479 -0.000000139 6 17 -0.000001217 -0.001099426 -0.005136949 7 35 0.001118653 -0.001726127 0.000000212 8 17 -0.001867172 -0.006712014 0.000000120 ------------------------------------------------------------------- Cartesian Forces: Max 0.010258665 RMS 0.004800899 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006868181 RMS 0.003071032 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= -7.21D-03 DEPred=-5.51D-03 R= 1.31D+00 SS= 1.41D+00 RLast= 2.54D-01 DXNew= 5.0454D-01 7.6236D-01 Trust test= 1.31D+00 RLast= 2.54D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.07759 0.10666 0.11012 0.11816 Eigenvalues --- 0.12455 0.12675 0.12831 0.12842 0.13078 Eigenvalues --- 0.13126 0.13181 0.15903 0.16929 0.17949 Eigenvalues --- 0.19927 0.20746 0.24835 RFO step: Lambda=-1.25701775D-03 EMin= 2.31324917D-03 Quartic linear search produced a step of 0.50169. Iteration 1 RMS(Cart)= 0.04021463 RMS(Int)= 0.00038161 Iteration 2 RMS(Cart)= 0.00038516 RMS(Int)= 0.00012990 Iteration 3 RMS(Cart)= 0.00000016 RMS(Int)= 0.00012990 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.42384 -0.00574 -0.04623 -0.02746 -0.07369 4.35014 R2 4.42373 -0.00574 -0.04622 -0.02743 -0.07365 4.35008 R3 4.27401 0.00206 -0.02821 0.05538 0.02717 4.30117 R4 3.99624 -0.00687 -0.05075 -0.00517 -0.05592 3.94032 R5 3.99625 -0.00687 -0.05075 -0.00517 -0.05592 3.94032 R6 4.42373 -0.00574 -0.04622 -0.02743 -0.07365 4.35008 R7 4.27400 0.00206 -0.02825 0.05544 0.02718 4.30118 R8 4.42383 -0.00574 -0.04623 -0.02745 -0.07368 4.35014 A1 1.53382 0.00384 0.01201 0.01530 0.02723 1.56105 A2 1.94662 -0.00143 -0.00370 -0.00597 -0.00969 1.93694 A3 1.89437 0.00086 0.00317 0.00668 0.00959 1.90396 A4 1.94666 -0.00143 -0.00370 -0.00598 -0.00970 1.93697 A5 1.89439 0.00086 0.00317 0.00668 0.00959 1.90398 A6 2.14932 -0.00112 -0.00525 -0.00882 -0.01412 2.13521 A7 1.89436 0.00086 0.00317 0.00668 0.00961 1.90397 A8 2.14932 -0.00112 -0.00525 -0.00882 -0.01412 2.13521 A9 1.89434 0.00086 0.00317 0.00669 0.00961 1.90395 A10 1.94668 -0.00143 -0.00371 -0.00598 -0.00971 1.93698 A11 1.53382 0.00384 0.01201 0.01530 0.02723 1.56105 A12 1.94665 -0.00143 -0.00371 -0.00598 -0.00970 1.93695 A13 1.60745 -0.00386 -0.01201 -0.01527 -0.02721 1.58024 A14 1.60746 -0.00386 -0.01201 -0.01527 -0.02721 1.58024 D1 0.02517 0.00075 -0.00008 -0.00091 -0.00079 0.02438 D2 1.98608 0.00061 0.00044 -0.00181 -0.00139 1.98469 D3 -1.87474 -0.00154 -0.00762 -0.01370 -0.02150 -1.89624 D4 -0.02517 -0.00075 0.00008 0.00091 0.00079 -0.02438 D5 -1.98604 -0.00061 -0.00044 0.00181 0.00138 -1.98466 D6 1.87472 0.00154 0.00762 0.01370 0.02150 1.89622 D7 1.87469 0.00154 0.00762 0.01371 0.02152 1.89620 D8 -1.98608 -0.00061 -0.00043 0.00181 0.00140 -1.98468 D9 -0.02517 -0.00075 0.00008 0.00091 0.00079 -0.02438 D10 -1.87471 -0.00154 -0.00762 -0.01371 -0.02151 -1.89622 D11 0.02517 0.00075 -0.00008 -0.00091 -0.00079 0.02438 D12 1.98611 0.00061 0.00043 -0.00182 -0.00140 1.98471 Item Value Threshold Converged? Maximum Force 0.006868 0.000450 NO RMS Force 0.003071 0.000300 NO Maximum Displacement 0.106386 0.001800 NO RMS Displacement 0.040175 0.001200 NO Predicted change in Energy=-1.800107D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.635433 0.453735 0.000023 2 13 0 -1.635397 0.453789 -0.000024 3 17 0 -2.563161 2.321146 -0.000005 4 17 0 0.000016 0.425700 -1.619797 5 35 0 -2.815900 -1.492228 0.000011 6 17 0 0.000018 0.425707 1.619796 7 35 0 2.815830 -1.492342 -0.000007 8 17 0 2.563294 2.321041 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.270830 0.000000 3 Cl 4.595151 2.085130 0.000000 4 Cl 2.301997 2.301962 3.575797 0.000000 5 Br 4.858100 2.276087 3.821740 3.772480 0.000000 6 Cl 2.301962 2.301997 3.575799 3.239593 3.772476 7 Br 2.276084 4.858071 6.593652 3.772454 5.631730 8 Cl 2.085127 4.595175 5.126456 3.575815 6.593690 6 7 8 6 Cl 0.000000 7 Br 3.772462 0.000000 8 Cl 3.575810 3.821736 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 -1.635421 0.449316 -0.000023 2 13 0 1.635409 0.449320 0.000024 3 17 0 2.563202 2.316662 0.000005 4 17 0 -0.000005 0.421255 1.619797 5 35 0 2.815882 -1.496716 -0.000010 6 17 0 -0.000007 0.421262 -1.619796 7 35 0 -2.815848 -1.496744 0.000007 8 17 0 -2.563253 2.316635 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5407787 0.2478770 0.1939013 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 827.3114938488 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= 4232. 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) = -2352.41608877 A.U. after 11 cycles Convg = 0.8021D-08 -V/T = 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4232. 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 -0.003251859 -0.002006928 -0.000001938 2 13 0.003251034 -0.002006281 0.000001902 3 17 -0.002127150 0.002327052 -0.000000166 4 17 0.000001148 -0.000924798 -0.000646776 5 35 0.000329621 0.000604566 -0.000000244 6 17 -0.000001256 -0.000924878 0.000646814 7 35 -0.000328639 0.000603732 0.000000280 8 17 0.002127100 0.002327535 0.000000127 ------------------------------------------------------------------- Cartesian Forces: Max 0.003251859 RMS 0.001480043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003030929 RMS 0.001074056 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= -1.67D-03 DEPred=-1.80D-03 R= 9.26D-01 SS= 1.41D+00 RLast= 1.88D-01 DXNew= 8.4853D-01 5.6451D-01 Trust test= 9.26D-01 RLast= 1.88D-01 DXMaxT set to 5.65D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00231 0.07875 0.10325 0.11012 0.11817 Eigenvalues --- 0.12441 0.12707 0.13083 0.13269 0.13280 Eigenvalues --- 0.13459 0.13464 0.15435 0.16550 0.17803 Eigenvalues --- 0.20746 0.22581 0.25510 RFO step: Lambda=-2.12777093D-04 EMin= 2.31237357D-03 Quartic linear search produced a step of 0.00685. Iteration 1 RMS(Cart)= 0.02730094 RMS(Int)= 0.00026268 Iteration 2 RMS(Cart)= 0.00027559 RMS(Int)= 0.00002558 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35014 -0.00028 -0.00050 -0.00634 -0.00685 4.34330 R2 4.35008 -0.00028 -0.00050 -0.00632 -0.00683 4.34325 R3 4.30117 -0.00069 0.00019 -0.00700 -0.00681 4.29436 R4 3.94032 0.00303 -0.00038 0.01075 0.01037 3.95069 R5 3.94032 0.00303 -0.00038 0.01075 0.01037 3.95069 R6 4.35008 -0.00028 -0.00050 -0.00632 -0.00683 4.34325 R7 4.30118 -0.00069 0.00019 -0.00701 -0.00682 4.29436 R8 4.35014 -0.00028 -0.00050 -0.00634 -0.00685 4.34330 A1 1.56105 0.00140 0.00019 0.00794 0.00806 1.56911 A2 1.93694 -0.00078 -0.00007 -0.00429 -0.00435 1.93259 A3 1.90396 0.00084 0.00007 0.00583 0.00587 1.90983 A4 1.93697 -0.00078 -0.00007 -0.00430 -0.00436 1.93261 A5 1.90398 0.00084 0.00007 0.00583 0.00587 1.90985 A6 2.13521 -0.00084 -0.00010 -0.00653 -0.00663 2.12858 A7 1.90397 0.00084 0.00007 0.00583 0.00587 1.90984 A8 2.13521 -0.00084 -0.00010 -0.00653 -0.00663 2.12858 A9 1.90395 0.00084 0.00007 0.00584 0.00588 1.90983 A10 1.93698 -0.00078 -0.00007 -0.00430 -0.00436 1.93262 A11 1.56105 0.00140 0.00019 0.00794 0.00806 1.56911 A12 1.93695 -0.00078 -0.00007 -0.00430 -0.00436 1.93260 A13 1.58024 -0.00142 -0.00019 -0.00756 -0.00780 1.57244 A14 1.58024 -0.00142 -0.00019 -0.00756 -0.00780 1.57244 D1 0.02438 0.00058 -0.00001 -0.01528 -0.01526 0.00912 D2 1.98469 0.00020 -0.00001 -0.01730 -0.01732 1.96737 D3 -1.89624 -0.00092 -0.00015 -0.02506 -0.02523 -1.92146 D4 -0.02438 -0.00058 0.00001 0.01528 0.01526 -0.00912 D5 -1.98466 -0.00020 0.00001 0.01730 0.01731 -1.96735 D6 1.89622 0.00092 0.00015 0.02506 0.02523 1.92145 D7 1.89620 0.00093 0.00015 0.02507 0.02524 1.92144 D8 -1.98468 -0.00020 0.00001 0.01730 0.01732 -1.96736 D9 -0.02438 -0.00058 0.00001 0.01528 0.01526 -0.00912 D10 -1.89622 -0.00092 -0.00015 -0.02506 -0.02523 -1.92146 D11 0.02438 0.00058 -0.00001 -0.01528 -0.01526 0.00912 D12 1.98471 0.00020 -0.00001 -0.01731 -0.01732 1.96738 Item Value Threshold Converged? Maximum Force 0.003031 0.000450 NO RMS Force 0.001074 0.000300 NO Maximum Displacement 0.075764 0.001800 NO RMS Displacement 0.027391 0.001200 NO Predicted change in Energy=-1.074766D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.626539 0.456854 0.000018 2 13 0 -1.626504 0.456915 -0.000018 3 17 0 -2.597027 2.308605 -0.000004 4 17 0 0.000018 0.446400 -1.623818 5 35 0 -2.775808 -1.503506 0.000008 6 17 0 0.000017 0.446406 1.623818 7 35 0 2.775748 -1.503625 -0.000004 8 17 0 2.597151 2.308497 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.253043 0.000000 3 Cl 4.611669 2.090616 0.000000 4 Cl 2.298374 2.298349 3.584582 0.000000 5 Br 4.819094 2.272476 3.816301 3.760871 0.000000 6 Cl 2.298349 2.298374 3.584581 3.247636 3.760866 7 Br 2.272479 4.819081 6.587854 3.760858 5.551556 8 Cl 2.090614 4.611683 5.194178 3.584590 6.587872 6 7 8 6 Cl 0.000000 7 Br 3.760865 0.000000 8 Cl 3.584589 3.816304 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 -1.626524 0.455069 -0.000018 2 13 0 1.626519 0.455068 0.000019 3 17 0 2.597078 2.306740 0.000004 4 17 0 -0.000003 0.444584 1.623818 5 35 0 2.775786 -1.505375 -0.000007 6 17 0 -0.000002 0.444590 -1.623818 7 35 0 -2.775770 -1.505389 0.000004 8 17 0 -2.597101 2.306730 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5387689 0.2508063 0.1955634 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 826.9432003870 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= 4228. 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) = -2352.41623148 A.U. after 10 cycles Convg = 0.7896D-08 -V/T = 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4228. 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 -0.001421241 -0.000007751 -0.000001459 2 13 0.001421386 -0.000006289 0.000001452 3 17 -0.000957008 0.000841172 -0.000000171 4 17 0.000000861 -0.000495383 -0.000543118 5 35 -0.000260929 -0.000339193 -0.000000194 6 17 -0.000000797 -0.000495438 0.000543125 7 35 0.000260761 -0.000338500 0.000000221 8 17 0.000956968 0.000841383 0.000000145 ------------------------------------------------------------------- Cartesian Forces: Max 0.001421386 RMS 0.000603257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001189500 RMS 0.000461458 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= -1.43D-04 DEPred=-1.07D-04 R= 1.33D+00 SS= 1.41D+00 RLast= 7.57D-02 DXNew= 9.4939D-01 2.2701D-01 Trust test= 1.33D+00 RLast= 7.57D-02 DXMaxT set to 5.65D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.07123 0.10218 0.11012 0.11821 Eigenvalues --- 0.12517 0.12704 0.13086 0.13413 0.13413 Eigenvalues --- 0.13546 0.13547 0.14158 0.16333 0.17754 Eigenvalues --- 0.19492 0.20746 0.24050 RFO step: Lambda=-2.42570222D-05 EMin= 2.32422771D-03 Quartic linear search produced a step of 0.51726. Iteration 1 RMS(Cart)= 0.01162613 RMS(Int)= 0.00006459 Iteration 2 RMS(Cart)= 0.00007127 RMS(Int)= 0.00002147 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002147 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34330 0.00012 -0.00354 0.00182 -0.00172 4.34157 R2 4.34325 0.00012 -0.00353 0.00183 -0.00171 4.34155 R3 4.29436 0.00042 -0.00352 0.00703 0.00351 4.29788 R4 3.95069 0.00119 0.00536 0.00146 0.00682 3.95751 R5 3.95069 0.00119 0.00536 0.00146 0.00682 3.95751 R6 4.34325 0.00012 -0.00353 0.00183 -0.00170 4.34155 R7 4.29436 0.00042 -0.00353 0.00705 0.00352 4.29788 R8 4.34330 0.00012 -0.00354 0.00182 -0.00172 4.34157 A1 1.56911 0.00050 0.00417 0.00101 0.00514 1.57425 A2 1.93259 -0.00033 -0.00225 -0.00095 -0.00319 1.92939 A3 1.90983 0.00047 0.00304 0.00213 0.00513 1.91497 A4 1.93261 -0.00033 -0.00225 -0.00095 -0.00320 1.92941 A5 1.90985 0.00047 0.00304 0.00213 0.00513 1.91498 A6 2.12858 -0.00048 -0.00343 -0.00232 -0.00575 2.12283 A7 1.90984 0.00047 0.00304 0.00213 0.00513 1.91498 A8 2.12858 -0.00048 -0.00343 -0.00232 -0.00575 2.12283 A9 1.90983 0.00047 0.00304 0.00213 0.00514 1.91496 A10 1.93262 -0.00033 -0.00226 -0.00095 -0.00321 1.92941 A11 1.56911 0.00050 0.00417 0.00101 0.00514 1.57425 A12 1.93260 -0.00033 -0.00225 -0.00095 -0.00320 1.92940 A13 1.57244 -0.00050 -0.00404 -0.00106 -0.00511 1.56732 A14 1.57244 -0.00050 -0.00404 -0.00106 -0.00511 1.56732 D1 0.00912 0.00031 -0.00789 0.00500 -0.00287 0.00626 D2 1.96737 0.00011 -0.00896 0.00424 -0.00472 1.96265 D3 -1.92146 -0.00044 -0.01305 0.00207 -0.01101 -1.93247 D4 -0.00912 -0.00031 0.00789 -0.00500 0.00287 -0.00626 D5 -1.96735 -0.00011 0.00895 -0.00424 0.00471 -1.96264 D6 1.92145 0.00044 0.01305 -0.00206 0.01101 1.93246 D7 1.92144 0.00044 0.01305 -0.00206 0.01102 1.93246 D8 -1.96736 -0.00011 0.00896 -0.00424 0.00472 -1.96264 D9 -0.00912 -0.00031 0.00789 -0.00500 0.00287 -0.00626 D10 -1.92146 -0.00044 -0.01305 0.00207 -0.01101 -1.93247 D11 0.00912 0.00031 -0.00789 0.00500 -0.00287 0.00626 D12 1.96738 0.00011 -0.00896 0.00423 -0.00473 1.96265 Item Value Threshold Converged? Maximum Force 0.001189 0.000450 NO RMS Force 0.000461 0.000300 NO Maximum Displacement 0.033139 0.001800 NO RMS Displacement 0.011668 0.001200 NO Predicted change in Energy=-3.088991D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.621741 0.459924 0.000011 2 13 0 -1.621705 0.459991 -0.000012 3 17 0 -2.614564 2.303903 -0.000004 4 17 0 0.000019 0.452769 -1.627348 5 35 0 -2.761295 -1.508244 0.000004 6 17 0 0.000016 0.452775 1.627347 7 35 0 2.761240 -1.508363 0.000000 8 17 0 2.614683 2.303791 -0.000002 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.243446 0.000000 3 Cl 4.620231 2.094226 0.000000 4 Cl 2.297462 2.297447 3.593187 0.000000 5 Br 4.804652 2.274337 3.814970 3.757486 0.000000 6 Cl 2.297447 2.297462 3.593185 3.254695 3.757483 7 Br 2.274338 4.804646 6.590344 3.757478 5.522535 8 Cl 2.094225 4.620236 5.229247 3.593189 6.590352 6 7 8 6 Cl 0.000000 7 Br 3.757482 0.000000 8 Cl 3.593189 3.814970 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 -1.621724 0.459331 -0.000011 2 13 0 1.621722 0.459331 0.000012 3 17 0 2.614618 2.303224 0.000004 4 17 0 -0.000003 0.452143 1.627348 5 35 0 2.761271 -1.508926 -0.000004 6 17 0 0.000000 0.452148 -1.627347 7 35 0 -2.761264 -1.508933 0.000000 8 17 0 -2.614629 2.303218 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5376019 0.2515965 0.1960107 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 826.2245535993 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) = -2352.41626462 A.U. after 9 cycles Convg = 0.7027D-08 -V/T = 2.0097 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 0.000102815 0.000282564 -0.000000878 2 13 -0.000102852 0.000282913 0.000000883 3 17 -0.000077491 -0.000127165 -0.000000125 4 17 0.000000434 -0.000131516 -0.000098697 5 35 -0.000052157 -0.000024096 -0.000000127 6 17 -0.000000485 -0.000131545 0.000098692 7 35 0.000052272 -0.000024109 0.000000139 8 17 0.000077464 -0.000127046 0.000000112 ------------------------------------------------------------------- Cartesian Forces: Max 0.000282913 RMS 0.000109172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000166273 RMS 0.000097716 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= -3.31D-05 DEPred=-3.09D-05 R= 1.07D+00 SS= 1.41D+00 RLast= 3.25D-02 DXNew= 9.4939D-01 9.7416D-02 Trust test= 1.07D+00 RLast= 3.25D-02 DXMaxT set to 5.65D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00234 0.06939 0.10140 0.10999 0.11012 Eigenvalues --- 0.11821 0.12704 0.13077 0.13514 0.13514 Eigenvalues --- 0.13600 0.13600 0.13665 0.16292 0.17720 Eigenvalues --- 0.20221 0.20746 0.25394 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-8.20577306D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.08044 -0.08044 Iteration 1 RMS(Cart)= 0.00138042 RMS(Int)= 0.00000130 Iteration 2 RMS(Cart)= 0.00000085 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.34157 0.00012 -0.00014 0.00100 0.00086 4.34244 R2 4.34155 0.00012 -0.00014 0.00101 0.00087 4.34242 R3 4.29788 0.00005 0.00028 0.00005 0.00033 4.29821 R4 3.95751 -0.00008 0.00055 -0.00054 0.00001 3.95752 R5 3.95751 -0.00008 0.00055 -0.00054 0.00000 3.95752 R6 4.34155 0.00012 -0.00014 0.00101 0.00087 4.34242 R7 4.29788 0.00005 0.00028 0.00005 0.00033 4.29821 R8 4.34157 0.00012 -0.00014 0.00100 0.00086 4.34244 A1 1.57425 -0.00009 0.00041 -0.00045 -0.00004 1.57421 A2 1.92939 -0.00003 -0.00026 -0.00016 -0.00042 1.92898 A3 1.91497 0.00017 0.00041 0.00080 0.00121 1.91618 A4 1.92941 -0.00003 -0.00026 -0.00016 -0.00042 1.92899 A5 1.91498 0.00017 0.00041 0.00080 0.00121 1.91619 A6 2.12283 -0.00016 -0.00046 -0.00072 -0.00118 2.12165 A7 1.91498 0.00017 0.00041 0.00080 0.00121 1.91619 A8 2.12283 -0.00016 -0.00046 -0.00072 -0.00118 2.12165 A9 1.91496 0.00017 0.00041 0.00080 0.00122 1.91618 A10 1.92941 -0.00003 -0.00026 -0.00016 -0.00042 1.92899 A11 1.57425 -0.00009 0.00041 -0.00045 -0.00004 1.57421 A12 1.92940 -0.00003 -0.00026 -0.00016 -0.00042 1.92898 A13 1.56732 0.00009 -0.00041 0.00043 0.00002 1.56735 A14 1.56732 0.00009 -0.00041 0.00043 0.00002 1.56735 D1 0.00626 0.00008 -0.00023 0.00209 0.00186 0.00811 D2 1.96265 0.00001 -0.00038 0.00171 0.00133 1.96397 D3 -1.93247 -0.00008 -0.00089 0.00129 0.00040 -1.93207 D4 -0.00626 -0.00008 0.00023 -0.00209 -0.00186 -0.00811 D5 -1.96264 -0.00001 0.00038 -0.00171 -0.00133 -1.96397 D6 1.93246 0.00008 0.00089 -0.00129 -0.00040 1.93207 D7 1.93246 0.00008 0.00089 -0.00128 -0.00040 1.93206 D8 -1.96264 -0.00001 0.00038 -0.00171 -0.00133 -1.96397 D9 -0.00626 -0.00008 0.00023 -0.00209 -0.00186 -0.00811 D10 -1.93247 -0.00008 -0.00089 0.00129 0.00040 -1.93207 D11 0.00626 0.00008 -0.00023 0.00209 0.00186 0.00811 D12 1.96265 0.00001 -0.00038 0.00170 0.00132 1.96398 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.003292 0.001800 NO RMS Displacement 0.001380 0.001200 NO Predicted change in Energy=-1.110497D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.622083 0.460434 0.000008 2 13 0 -1.622048 0.460502 -0.000009 3 17 0 -2.615861 2.303903 -0.000004 4 17 0 0.000019 0.451143 -1.627643 5 35 0 -2.763035 -1.507126 0.000003 6 17 0 0.000016 0.451148 1.627642 7 35 0 2.762982 -1.507246 0.000002 8 17 0 2.615978 2.303790 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.244131 0.000000 3 Cl 4.621531 2.094228 0.000000 4 Cl 2.297918 2.297907 3.595101 0.000000 5 Br 4.806303 2.274513 3.813870 3.757461 0.000000 6 Cl 2.297907 2.297918 3.595100 3.255285 3.757459 7 Br 2.274514 4.806300 6.592178 3.757457 5.526016 8 Cl 2.094228 4.621534 5.231840 3.595102 6.592182 6 7 8 6 Cl 0.000000 7 Br 3.757459 0.000000 8 Cl 3.595103 3.813870 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 -1.622066 0.459621 -0.000008 2 13 0 1.622065 0.459621 0.000009 3 17 0 2.615917 2.303001 0.000004 4 17 0 -0.000002 0.450297 1.627643 5 35 0 2.763010 -1.508031 -0.000003 6 17 0 0.000001 0.450302 -1.627642 7 35 0 -2.763006 -1.508035 -0.000001 8 17 0 -2.615923 2.302998 0.000002 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5379062 0.2513314 0.1959003 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 826.0416067804 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) 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) = -2352.41626618 A.U. after 7 cycles Convg = 0.3466D-08 -V/T = 2.0097 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 0.000084856 0.000174040 -0.000000633 2 13 -0.000084827 0.000174312 0.000000635 3 17 -0.000004779 -0.000117550 -0.000000090 4 17 0.000000330 -0.000051982 0.000029210 5 35 -0.000024927 -0.000004706 -0.000000089 6 17 -0.000000341 -0.000052001 -0.000029212 7 35 0.000024931 -0.000004609 0.000000097 8 17 0.000004756 -0.000117504 0.000000081 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174312 RMS 0.000068051 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000101203 RMS 0.000057604 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= -1.56D-06 DEPred=-1.11D-06 R= 1.40D+00 SS= 1.41D+00 RLast= 5.84D-03 DXNew= 9.4939D-01 1.7519D-02 Trust test= 1.40D+00 RLast= 5.84D-03 DXMaxT set to 5.65D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00235 0.06296 0.08399 0.10135 0.11012 Eigenvalues --- 0.11821 0.12702 0.13076 0.13521 0.13521 Eigenvalues --- 0.13597 0.13598 0.13659 0.16209 0.17717 Eigenvalues --- 0.20537 0.20746 0.22893 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.21281282D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.88268 -0.93984 0.05717 Iteration 1 RMS(Cart)= 0.00126123 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000054 RMS(Int)= 0.00000076 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.34244 0.00003 0.00086 -0.00038 0.00048 4.34292 R2 4.34242 0.00003 0.00087 -0.00037 0.00049 4.34291 R3 4.29821 0.00002 0.00009 0.00016 0.00025 4.29846 R4 3.95752 -0.00010 -0.00039 -0.00025 -0.00063 3.95688 R5 3.95752 -0.00010 -0.00039 -0.00025 -0.00063 3.95688 R6 4.34242 0.00003 0.00087 -0.00037 0.00049 4.34291 R7 4.29821 0.00002 0.00009 0.00016 0.00025 4.29846 R8 4.34244 0.00003 0.00086 -0.00038 0.00048 4.34292 A1 1.57421 -0.00010 -0.00033 -0.00022 -0.00055 1.57367 A2 1.92898 0.00000 -0.00018 -0.00003 -0.00021 1.92877 A3 1.91618 0.00008 0.00078 0.00029 0.00107 1.91725 A4 1.92899 0.00000 -0.00019 -0.00003 -0.00022 1.92877 A5 1.91619 0.00008 0.00078 0.00029 0.00106 1.91725 A6 2.12165 -0.00008 -0.00072 -0.00027 -0.00099 2.12066 A7 1.91619 0.00008 0.00078 0.00029 0.00107 1.91725 A8 2.12165 -0.00008 -0.00072 -0.00027 -0.00099 2.12066 A9 1.91618 0.00008 0.00078 0.00029 0.00107 1.91725 A10 1.92899 0.00000 -0.00019 -0.00003 -0.00022 1.92877 A11 1.57421 -0.00010 -0.00033 -0.00022 -0.00055 1.57367 A12 1.92898 0.00000 -0.00019 -0.00003 -0.00021 1.92877 A13 1.56735 0.00010 0.00031 0.00023 0.00054 1.56789 A14 1.56735 0.00010 0.00031 0.00023 0.00054 1.56789 D1 0.00811 0.00003 0.00180 -0.00120 0.00060 0.00872 D2 1.96397 0.00000 0.00144 -0.00132 0.00012 1.96409 D3 -1.93207 -0.00003 0.00098 -0.00146 -0.00048 -1.93255 D4 -0.00811 -0.00003 -0.00180 0.00120 -0.00060 -0.00872 D5 -1.96397 0.00000 -0.00144 0.00132 -0.00012 -1.96409 D6 1.93207 0.00003 -0.00098 0.00146 0.00048 1.93255 D7 1.93206 0.00003 -0.00098 0.00146 0.00048 1.93255 D8 -1.96397 0.00000 -0.00144 0.00132 -0.00012 -1.96409 D9 -0.00811 -0.00003 -0.00180 0.00120 -0.00060 -0.00872 D10 -1.93207 -0.00003 0.00098 -0.00146 -0.00048 -1.93255 D11 0.00811 0.00003 0.00180 -0.00120 0.00060 0.00872 D12 1.96398 0.00000 0.00144 -0.00132 0.00012 1.96409 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.004517 0.001800 NO RMS Displacement 0.001261 0.001200 NO Predicted change in Energy=-4.929495D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.622706 0.460986 0.000005 2 13 0 -1.622671 0.461056 -0.000005 3 17 0 -2.618251 2.303122 -0.000004 4 17 0 0.000019 0.451001 -1.627382 5 35 0 -2.763609 -1.506756 0.000001 6 17 0 0.000016 0.451006 1.627382 7 35 0 2.763558 -1.506876 0.000004 8 17 0 2.618367 2.303008 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245376 0.000000 3 Cl 4.623763 2.093893 0.000000 4 Cl 2.298174 2.298168 3.596394 0.000000 5 Br 4.807469 2.274648 3.812650 3.757503 0.000000 6 Cl 2.298168 2.298174 3.596393 3.254764 3.757502 7 Br 2.274648 4.807469 6.593933 3.757501 5.527167 8 Cl 2.093893 4.623764 5.236618 3.596394 6.593934 6 7 8 6 Cl 0.000000 7 Br 3.757502 0.000000 8 Cl 3.596394 3.812650 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 -1.622688 0.460120 -0.000004 2 13 0 1.622688 0.460120 0.000006 3 17 0 2.618309 2.302165 0.000005 4 17 0 -0.000002 0.450100 1.627383 5 35 0 2.763584 -1.507716 -0.000001 6 17 0 0.000001 0.450105 -1.627381 7 35 0 -2.763583 -1.507717 -0.000003 8 17 0 -2.618310 2.302164 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5381731 0.2511532 0.1958184 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 825.9176532253 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) 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) = -2352.41626677 A.U. after 7 cycles Convg = 0.2174D-08 -V/T = 2.0097 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 0.000007266 0.000003728 -0.000000314 2 13 -0.000007287 0.000003731 0.000000314 3 17 0.000000075 -0.000013376 -0.000000045 4 17 0.000000166 0.000002646 0.000047731 5 35 -0.000003354 0.000007017 -0.000000042 6 17 -0.000000173 0.000002638 -0.000047731 7 35 0.000003387 0.000006983 0.000000045 8 17 -0.000000081 -0.000013367 0.000000041 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047731 RMS 0.000014695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000039893 RMS 0.000016144 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= -5.92D-07 DEPred=-4.93D-07 R= 1.20D+00 Trust test= 1.20D+00 RLast= 3.49D-03 DXMaxT set to 5.65D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00240 0.06146 0.08402 0.10137 0.11012 Eigenvalues --- 0.11821 0.12700 0.13077 0.13519 0.13520 Eigenvalues --- 0.13588 0.13588 0.13695 0.15843 0.17555 Eigenvalues --- 0.17717 0.20746 0.21125 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-2.14543741D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.40880 -0.69494 0.29149 -0.00535 Iteration 1 RMS(Cart)= 0.00042357 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000013 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.34292 -0.00001 -0.00006 -0.00001 -0.00007 4.34285 R2 4.34291 -0.00001 -0.00006 -0.00001 -0.00006 4.34285 R3 4.29846 0.00000 0.00003 -0.00005 -0.00002 4.29844 R4 3.95688 -0.00001 -0.00022 0.00012 -0.00010 3.95678 R5 3.95688 -0.00001 -0.00022 0.00012 -0.00010 3.95678 R6 4.34291 -0.00001 -0.00006 -0.00001 -0.00006 4.34285 R7 4.29846 0.00000 0.00003 -0.00005 -0.00002 4.29844 R8 4.34292 -0.00001 -0.00006 -0.00001 -0.00007 4.34285 A1 1.57367 -0.00004 -0.00019 -0.00009 -0.00028 1.57339 A2 1.92877 0.00001 0.00002 0.00005 0.00006 1.92883 A3 1.91725 0.00001 0.00012 0.00001 0.00013 1.91738 A4 1.92877 0.00001 0.00001 0.00005 0.00006 1.92883 A5 1.91725 0.00001 0.00012 0.00001 0.00012 1.91738 A6 2.12066 -0.00001 -0.00010 -0.00003 -0.00013 2.12053 A7 1.91725 0.00001 0.00012 0.00001 0.00013 1.91738 A8 2.12066 -0.00001 -0.00010 -0.00003 -0.00013 2.12053 A9 1.91725 0.00001 0.00012 0.00001 0.00013 1.91738 A10 1.92877 0.00001 0.00001 0.00005 0.00006 1.92883 A11 1.57367 -0.00004 -0.00019 -0.00009 -0.00028 1.57339 A12 1.92877 0.00001 0.00002 0.00005 0.00006 1.92883 A13 1.56789 0.00004 0.00019 0.00009 0.00028 1.56817 A14 1.56789 0.00004 0.00019 0.00009 0.00028 1.56817 D1 0.00872 0.00000 -0.00030 0.00005 -0.00025 0.00847 D2 1.96409 0.00000 -0.00036 0.00007 -0.00029 1.96380 D3 -1.93255 0.00000 -0.00037 0.00007 -0.00030 -1.93285 D4 -0.00872 0.00000 0.00030 -0.00005 0.00025 -0.00847 D5 -1.96409 0.00000 0.00036 -0.00007 0.00029 -1.96380 D6 1.93255 0.00000 0.00037 -0.00007 0.00030 1.93285 D7 1.93255 0.00000 0.00037 -0.00007 0.00030 1.93285 D8 -1.96409 0.00000 0.00036 -0.00007 0.00029 -1.96380 D9 -0.00872 0.00000 0.00030 -0.00005 0.00025 -0.00847 D10 -1.93255 0.00000 -0.00037 0.00007 -0.00030 -1.93285 D11 0.00872 0.00000 -0.00030 0.00005 -0.00025 0.00847 D12 1.96409 0.00000 -0.00036 0.00007 -0.00029 1.96380 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001359 0.001800 YES RMS Displacement 0.000424 0.001200 YES Predicted change in Energy=-2.577003D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.2982 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2982 -DE/DX = 0.0 ! ! R3 R(1,7) 2.2746 -DE/DX = 0.0 ! ! R4 R(1,8) 2.0939 -DE/DX = 0.0 ! ! R5 R(2,3) 2.0939 -DE/DX = 0.0 ! ! R6 R(2,4) 2.2982 -DE/DX = 0.0 ! ! R7 R(2,5) 2.2746 -DE/DX = 0.0 ! ! R8 R(2,6) 2.2982 -DE/DX = 0.0 ! ! A1 A(4,1,6) 90.1644 -DE/DX = 0.0 ! ! A2 A(4,1,7) 110.5102 -DE/DX = 0.0 ! ! A3 A(4,1,8) 109.8503 -DE/DX = 0.0 ! ! A4 A(6,1,7) 110.5105 -DE/DX = 0.0 ! ! A5 A(6,1,8) 109.8506 -DE/DX = 0.0 ! ! A6 A(7,1,8) 121.5049 -DE/DX = 0.0 ! ! A7 A(3,2,4) 109.8506 -DE/DX = 0.0 ! ! A8 A(3,2,5) 121.5049 -DE/DX = 0.0 ! ! A9 A(3,2,6) 109.8503 -DE/DX = 0.0 ! ! A10 A(4,2,5) 110.5105 -DE/DX = 0.0 ! ! A11 A(4,2,6) 90.1644 -DE/DX = 0.0 ! ! A12 A(5,2,6) 110.5103 -DE/DX = 0.0 ! ! A13 A(1,4,2) 89.8334 -DE/DX = 0.0 ! ! A14 A(1,6,2) 89.8334 -DE/DX = 0.0 ! ! D1 D(6,1,4,2) 0.4995 -DE/DX = 0.0 ! ! D2 D(7,1,4,2) 112.5341 -DE/DX = 0.0 ! ! D3 D(8,1,4,2) -110.727 -DE/DX = 0.0 ! ! D4 D(4,1,6,2) -0.4995 -DE/DX = 0.0 ! ! D5 D(7,1,6,2) -112.5339 -DE/DX = 0.0 ! ! D6 D(8,1,6,2) 110.7268 -DE/DX = 0.0 ! ! D7 D(3,2,4,1) 110.7268 -DE/DX = 0.0 ! ! D8 D(5,2,4,1) -112.5339 -DE/DX = 0.0 ! ! D9 D(6,2,4,1) -0.4995 -DE/DX = 0.0 ! ! D10 D(3,2,6,1) -110.727 -DE/DX = 0.0 ! ! D11 D(4,2,6,1) 0.4995 -DE/DX = 0.0 ! ! D12 D(5,2,6,1) 112.5342 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.622706 0.460986 0.000005 2 13 0 -1.622671 0.461056 -0.000005 3 17 0 -2.618251 2.303122 -0.000004 4 17 0 0.000019 0.451001 -1.627382 5 35 0 -2.763609 -1.506756 0.000001 6 17 0 0.000016 0.451006 1.627382 7 35 0 2.763558 -1.506876 0.000004 8 17 0 2.618367 2.303008 -0.000001 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245376 0.000000 3 Cl 4.623763 2.093893 0.000000 4 Cl 2.298174 2.298168 3.596394 0.000000 5 Br 4.807469 2.274648 3.812650 3.757503 0.000000 6 Cl 2.298168 2.298174 3.596393 3.254764 3.757502 7 Br 2.274648 4.807469 6.593933 3.757501 5.527167 8 Cl 2.093893 4.623764 5.236618 3.596394 6.593934 6 7 8 6 Cl 0.000000 7 Br 3.757502 0.000000 8 Cl 3.596394 3.812650 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 -1.622688 0.460120 -0.000004 2 13 0 1.622688 0.460120 0.000006 3 17 0 2.618309 2.302165 0.000005 4 17 0 -0.000002 0.450100 1.627383 5 35 0 2.763584 -1.507716 -0.000001 6 17 0 0.000001 0.450105 -1.627381 7 35 0 -2.763583 -1.507717 -0.000003 8 17 0 -2.618310 2.302164 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5381731 0.2511532 0.1958184 ********************************************************************** 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 -- -101.59182-101.59180-101.53726-101.53725 -56.16349 Alpha occ. eigenvalues -- -56.16347 -9.52755 -9.52749 -9.47102 -9.47099 Alpha occ. eigenvalues -- -7.28552 -7.28551 -7.28464 -7.28463 -7.28121 Alpha occ. eigenvalues -- -7.28118 -7.23063 -7.23063 -7.22597 -7.22597 Alpha occ. eigenvalues -- -7.22575 -7.22575 -4.25132 -4.25131 -2.80531 Alpha occ. eigenvalues -- -2.80531 -2.80452 -2.80449 -2.80281 -2.80280 Alpha occ. eigenvalues -- -0.91065 -0.88775 -0.83720 -0.83564 -0.78016 Alpha occ. eigenvalues -- -0.77942 -0.51121 -0.50846 -0.46391 -0.43578 Alpha occ. eigenvalues -- -0.42581 -0.41239 -0.41200 -0.40141 -0.38668 Alpha occ. eigenvalues -- -0.37258 -0.35483 -0.35258 -0.35064 -0.34940 Alpha occ. eigenvalues -- -0.32294 -0.32277 -0.31974 -0.31904 Alpha virt. eigenvalues -- -0.06381 -0.04771 -0.03207 0.01409 0.01948 Alpha virt. eigenvalues -- 0.02804 0.03032 0.05137 0.08363 0.11545 Alpha virt. eigenvalues -- 0.13386 0.14620 0.14934 0.17131 0.18199 Alpha virt. eigenvalues -- 0.19677 0.27897 0.32835 0.32999 0.33493 Alpha virt. eigenvalues -- 0.33675 0.34870 0.37523 0.37702 0.37835 Alpha virt. eigenvalues -- 0.40931 0.43209 0.43771 0.47850 0.47932 Alpha virt. eigenvalues -- 0.50577 0.51283 0.52097 0.53703 0.54153 Alpha virt. eigenvalues -- 0.54403 0.55281 0.55282 0.58692 0.61769 Alpha virt. eigenvalues -- 0.61979 0.63109 0.64140 0.65058 0.65091 Alpha virt. eigenvalues -- 0.66712 0.69180 0.74053 0.79896 0.80704 Alpha virt. eigenvalues -- 0.81570 0.84440 0.84530 0.85543 0.85674 Alpha virt. eigenvalues -- 0.85769 0.86033 0.89704 0.95223 0.95323 Alpha virt. eigenvalues -- 0.97356 0.97543 1.05750 1.06516 1.09200 Alpha virt. eigenvalues -- 1.14462 1.25497 1.25846 19.15926 19.51545 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.290016 -0.043770 -0.004527 0.199051 -0.002331 0.199053 2 Al -0.043770 11.290016 0.420041 0.199053 0.449384 0.199051 3 Cl -0.004527 0.420041 16.823619 -0.018413 -0.017278 -0.018413 4 Cl 0.199051 0.199053 -0.018413 16.884077 -0.018075 -0.050030 5 Br -0.002331 0.449384 -0.017278 -0.018075 6.755235 -0.018075 6 Cl 0.199053 0.199051 -0.018413 -0.050030 -0.018075 16.884077 7 Br 0.449384 -0.002331 -0.000003 -0.018075 0.000005 -0.018075 8 Cl 0.420041 -0.004527 0.000022 -0.018413 -0.000003 -0.018413 7 8 1 Al 0.449384 0.420041 2 Al -0.002331 -0.004527 3 Cl -0.000003 0.000022 4 Cl -0.018075 -0.018413 5 Br 0.000005 -0.000003 6 Cl -0.018075 -0.018413 7 Br 6.755235 -0.017278 8 Cl -0.017278 16.823619 Mulliken atomic charges: 1 1 Al 0.493083 2 Al 0.493083 3 Cl -0.185047 4 Cl -0.159174 5 Br -0.148862 6 Cl -0.159174 7 Br -0.148862 8 Cl -0.185047 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.493083 2 Al 0.493083 3 Cl -0.185047 4 Cl -0.159174 5 Br -0.148862 6 Cl -0.159174 7 Br -0.148862 8 Cl -0.185047 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 2830.1784 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1658 Z= 0.0000 Tot= 0.1658 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.8676 YY= -114.5133 ZZ= -102.9068 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4384 YY= -3.0841 ZZ= 8.5225 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -115.0413 ZZZ= -0.0001 XYY= 0.0000 XXY= -37.7953 XXZ= -0.0001 XZZ= 0.0000 YZZ= -32.7087 YYZ= -0.0001 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3098.3718 YYYY= -1427.4331 ZZZZ= -521.4153 XXXY= 0.0000 XXXZ= -0.0011 YYYX= 0.0000 YYYZ= -0.0006 ZZZX= -0.0010 ZZZY= -0.0006 XXYY= -767.7587 XXZZ= -572.9177 YYZZ= -330.4043 XXYZ= -0.0003 YYXZ= -0.0005 ZZXY= 0.0000 N-N= 8.259176532253D+02 E-N=-7.235261372776D+03 KE= 2.329922822486D+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 _4thisomerpseudo2\\0,1\Al,1.6227056882,0.4609856127,0.0000047934\Al,-1 .6226706469,0.4610557804,-0.0000053787\Cl,-2.6182514715,2.3031220601,- 0.0000044498\Cl,0.0000186875,0.4510010713,-1.6273823462\Br,-2.76360898 2,-1.5067557881,0.0000011521\Cl,0.0000159352,0.4510057362,1.6273817878 \Br,2.7635577658,-1.5068757989,0.0000035389\Cl,2.6183670209,2.30300832 63,-0.0000010975\\Version=EM64L-G09RevC.01\State=1-A\HF=-2352.4162668\ RMSD=2.174e-09\RMSF=1.470e-05\Dipole=0.0000016,0.0652272,0.\Quadrupole =-4.0433057,-2.2929316,6.3362372,0.0000398,0.0000217,0.0000116\PG=C01 [X(Al2Br2Cl4)]\\@ IF MATHEMATICALLY YOU END UP WITH THE INCORRECT ANSWER, TRY MULTIPLYING BY THE PAGE NUMBER. Job cpu time: 0 days 0 hours 4 minutes 8.1 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 25 18:58:54 2013.