Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/80275/Gau-8007.inp" -scrdir="/home/scan-user-1/run/80275/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 8008. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 15-Oct-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5424781.cx1b/rwf ----------------------------------------------------- # opt b3lyp/gen geom=connectivity pseudo=read gfinput ----------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------- AlCl2Br Isomer 1 Optimisation Gen --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.74024 0.42734 -0.00006 Al -1.74079 0.42746 -0.00035 Br -2.95037 -1.51871 0.0001 Br 2.95028 -1.51866 -0.00019 Cl -2.63638 2.40204 -0.00019 Cl -0.00008 0.39826 -1.63713 Cl 0.00009 0.39802 1.63762 Cl 2.63695 2.40143 0.00021 Add virtual bond connecting atoms Cl6 and Al1 Dist= 4.52D+00. Add virtual bond connecting atoms Cl6 and Al2 Dist= 4.52D+00. Add virtual bond connecting atoms Cl7 and Al1 Dist= 4.52D+00. Add virtual bond connecting atoms Cl7 and Al2 Dist= 4.52D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.2915 estimate D2E/DX2 ! ! R2 R(1,6) 2.3895 estimate D2E/DX2 ! ! R3 R(1,7) 2.3898 estimate D2E/DX2 ! ! R4 R(1,8) 2.1682 estimate D2E/DX2 ! ! R5 R(2,3) 2.2914 estimate D2E/DX2 ! ! R6 R(2,5) 2.1682 estimate D2E/DX2 ! ! R7 R(2,6) 2.3896 estimate D2E/DX2 ! ! R8 R(2,7) 2.3905 estimate D2E/DX2 ! ! A1 A(4,1,6) 111.9764 estimate D2E/DX2 ! ! A2 A(4,1,7) 111.9704 estimate D2E/DX2 ! ! A3 A(4,1,8) 123.6971 estimate D2E/DX2 ! ! A4 A(6,1,7) 86.5031 estimate D2E/DX2 ! ! A5 A(6,1,8) 108.2028 estimate D2E/DX2 ! ! A6 A(7,1,8) 108.1937 estimate D2E/DX2 ! ! A7 A(3,2,5) 123.7412 estimate D2E/DX2 ! ! A8 A(3,2,6) 111.9806 estimate D2E/DX2 ! ! A9 A(3,2,7) 111.9518 estimate D2E/DX2 ! ! A10 A(5,2,6) 108.1845 estimate D2E/DX2 ! ! A11 A(5,2,7) 108.1783 estimate D2E/DX2 ! ! A12 A(6,2,7) 86.4847 estimate D2E/DX2 ! ! A13 A(1,6,2) 93.5047 estimate D2E/DX2 ! ! A14 A(1,7,2) 93.473 estimate D2E/DX2 ! ! D1 D(4,1,6,2) 113.7108 estimate D2E/DX2 ! ! D2 D(7,1,6,2) 1.4059 estimate D2E/DX2 ! ! D3 D(8,1,6,2) -106.6049 estimate D2E/DX2 ! ! D4 D(4,1,7,2) -113.7161 estimate D2E/DX2 ! ! D5 D(6,1,7,2) -1.4053 estimate D2E/DX2 ! ! D6 D(8,1,7,2) 106.6147 estimate D2E/DX2 ! ! D7 D(3,2,6,1) -113.6831 estimate D2E/DX2 ! ! D8 D(5,2,6,1) 106.5823 estimate D2E/DX2 ! ! D9 D(7,2,6,1) -1.4055 estimate D2E/DX2 ! ! D10 D(3,2,7,1) 113.7113 estimate D2E/DX2 ! ! D11 D(5,2,7,1) -106.5889 estimate D2E/DX2 ! ! D12 D(6,2,7,1) 1.4053 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 1.740244 0.427335 -0.000064 2 13 0 -1.740789 0.427456 -0.000354 3 35 0 -2.950365 -1.518709 0.000097 4 35 0 2.950284 -1.518659 -0.000188 5 17 0 -2.636377 2.402036 -0.000192 6 17 0 -0.000078 0.398258 -1.637129 7 17 0 0.000091 0.398015 1.637615 8 17 0 2.636946 2.401433 0.000214 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.481033 0.000000 3 Br 5.078277 2.291426 0.000000 4 Br 2.291526 5.078733 5.900649 0.000000 5 Cl 4.801485 2.168189 3.933298 6.825147 0.000000 6 Cl 2.389466 2.389552 3.880653 3.880565 3.693882 7 Cl 2.389767 2.390496 3.880784 3.880680 3.694520 8 Cl 2.168211 4.802203 6.825361 3.932595 5.273323 6 7 8 6 Cl 0.000000 7 Cl 3.274744 0.000000 8 Cl 3.694252 3.694289 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 1.740244 0.427335 -0.000064 2 13 0 -1.740789 0.427456 -0.000354 3 35 0 -2.950365 -1.518709 0.000097 4 35 0 2.950284 -1.518659 -0.000188 5 17 0 -2.636377 2.402036 -0.000192 6 17 0 -0.000078 0.398258 -1.637129 7 17 0 0.000091 0.398015 1.637615 8 17 0 2.636946 2.401433 0.000214 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5185126 0.2285687 0.1798037 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 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 4 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 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 17 No pseudopotential on this center. 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 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 **** 4 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 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 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 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 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 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 800.0844764102 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 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 EigKep= 7.35D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40720738 A.U. after 12 cycles NFock= 12 Conv=0.35D-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 -- -101.58481-101.58470-101.53685-101.53679 -56.17719 Alpha occ. eigenvalues -- -56.17711 -9.51869 -9.51856 -9.46924 -9.46917 Alpha occ. eigenvalues -- -7.27717 -7.27704 -7.27567 -7.27555 -7.27251 Alpha occ. eigenvalues -- -7.27239 -7.22927 -7.22920 -7.22417 -7.22411 Alpha occ. eigenvalues -- -7.22394 -7.22387 -4.26133 -4.26126 -2.81569 Alpha occ. eigenvalues -- -2.81562 -2.81453 -2.81446 -2.81278 -2.81271 Alpha occ. eigenvalues -- -0.89204 -0.87197 -0.82885 -0.82768 -0.78591 Alpha occ. eigenvalues -- -0.78532 -0.50160 -0.49120 -0.44818 -0.42599 Alpha occ. eigenvalues -- -0.41854 -0.40652 -0.39521 -0.38967 -0.38846 Alpha occ. eigenvalues -- -0.37366 -0.34931 -0.34760 -0.34527 -0.34510 Alpha occ. eigenvalues -- -0.32868 -0.32831 -0.32570 -0.32413 Alpha virt. eigenvalues -- -0.08856 -0.07127 -0.04764 0.00073 0.00835 Alpha virt. eigenvalues -- 0.01230 0.03104 0.04134 0.08115 0.12120 Alpha virt. eigenvalues -- 0.12614 0.14558 0.15112 0.17013 0.17723 Alpha virt. eigenvalues -- 0.19107 0.29636 0.32544 0.33783 0.34367 Alpha virt. eigenvalues -- 0.34382 0.35969 0.37341 0.37664 0.39318 Alpha virt. eigenvalues -- 0.42382 0.42492 0.45378 0.48165 0.48219 Alpha virt. eigenvalues -- 0.50384 0.50411 0.51385 0.53177 0.53291 Alpha virt. eigenvalues -- 0.53391 0.54591 0.57860 0.58711 0.60049 Alpha virt. eigenvalues -- 0.60751 0.60880 0.62163 0.63093 0.63624 Alpha virt. eigenvalues -- 0.65609 0.68666 0.75916 0.80815 0.81015 Alpha virt. eigenvalues -- 0.82428 0.84617 0.84747 0.85362 0.85857 Alpha virt. eigenvalues -- 0.85880 0.86043 0.87771 0.92966 0.93097 Alpha virt. eigenvalues -- 0.94975 0.95667 1.02066 1.03475 1.05885 Alpha virt. eigenvalues -- 1.09784 1.20995 1.21542 19.08835 19.38845 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.234798 -0.029596 -0.002050 0.435085 -0.002960 0.180710 2 Al -0.029596 11.234764 0.435095 -0.002051 0.390212 0.180734 3 Br -0.002050 0.435095 6.750718 0.000005 -0.013558 -0.014099 4 Br 0.435085 -0.002051 0.000005 6.750922 -0.000001 -0.014103 5 Cl -0.002960 0.390212 -0.013558 -0.000001 16.882355 -0.015686 6 Cl 0.180710 0.180734 -0.014099 -0.014103 -0.015686 16.992083 7 Cl 0.180730 0.180536 -0.014099 -0.014103 -0.015667 -0.047868 8 Cl 0.390214 -0.002963 -0.000001 -0.013586 0.000017 -0.015670 7 8 1 Al 0.180730 0.390214 2 Al 0.180536 -0.002963 3 Br -0.014099 -0.000001 4 Br -0.014103 -0.013586 5 Cl -0.015667 0.000017 6 Cl -0.047868 -0.015670 7 Cl 16.992694 -0.015674 8 Cl -0.015674 16.882460 Mulliken charges: 1 1 Al 0.613069 2 Al 0.613270 3 Br -0.142011 4 Br -0.142168 5 Cl -0.224713 6 Cl -0.246101 7 Cl -0.246549 8 Cl -0.224797 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.613069 2 Al 0.613270 3 Br -0.142011 4 Br -0.142168 5 Cl -0.224713 6 Cl -0.246101 7 Cl -0.246549 8 Cl -0.224797 Electronic spatial extent (au): = 2987.8997 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0066 Y= -0.7063 Z= -0.0042 Tot= 0.7064 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.5418 YY= -115.9550 ZZ= -104.7198 XY= -0.0006 XZ= 0.0007 YZ= -0.0018 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.4696 YY= -3.8828 ZZ= 7.3524 XY= -0.0006 XZ= 0.0007 YZ= -0.0018 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0623 YYY= -121.2055 ZZZ= -0.0182 XYY= -0.0142 XXY= -42.7162 XXZ= -0.0037 XZZ= -0.0059 YZZ= -34.1536 YYZ= -0.0005 XYZ= -0.0018 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3373.6192 YYYY= -1500.2758 ZZZZ= -539.4073 XXXY= 0.0088 XXXZ= -0.0252 YYYX= 0.0199 YYYZ= 0.0055 ZZZX= -0.0286 ZZZY= -0.0032 XXYY= -831.1701 XXZZ= -617.7995 YYZZ= -345.0246 XXYZ= -0.0035 YYXZ= -0.0156 ZZXY= 0.0027 N-N= 8.000844764102D+02 E-N=-7.183375057272D+03 KE= 2.329426060077D+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 -0.009651470 0.015934775 0.000059289 2 13 0.009734749 0.015954952 0.000069648 3 35 0.003550978 0.005767595 -0.000007206 4 35 -0.003567898 0.005767448 -0.000004843 5 17 0.007919605 -0.020595047 -0.000003658 6 17 -0.000013457 -0.001129825 0.012058174 7 17 -0.000027967 -0.001122785 -0.012161849 8 17 -0.007944541 -0.020577113 -0.000009555 ------------------------------------------------------------------- Cartesian Forces: Max 0.020595047 RMS 0.009259067 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022027258 RMS 0.007266958 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 0.10955 0.11011 0.11013 0.11810 Eigenvalues --- 0.11821 0.12473 0.12483 0.12639 0.12811 Eigenvalues --- 0.12822 0.13145 0.16356 0.17712 0.18078 Eigenvalues --- 0.20749 0.20750 0.25000 RFO step: Lambda=-1.03595136D-02 EMin= 2.31286795D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05731291 RMS(Int)= 0.00029835 Iteration 2 RMS(Cart)= 0.00042538 RMS(Int)= 0.00005899 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00005899 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33036 -0.00678 0.00000 -0.05630 -0.05630 4.27406 R2 4.51544 -0.01182 0.00000 -0.09191 -0.09191 4.42352 R3 4.51600 -0.01187 0.00000 -0.09229 -0.09229 4.42371 R4 4.09732 -0.02202 0.00000 -0.10108 -0.10108 3.99624 R5 4.33017 -0.00677 0.00000 -0.05621 -0.05621 4.27396 R6 4.09728 -0.02203 0.00000 -0.10111 -0.10111 3.99618 R7 4.51560 -0.01183 0.00000 -0.09204 -0.09204 4.42356 R8 4.51738 -0.01190 0.00000 -0.09270 -0.09270 4.42469 A1 1.95436 -0.00192 0.00000 -0.00750 -0.00751 1.94684 A2 1.95425 -0.00191 0.00000 -0.00739 -0.00740 1.94685 A3 2.15892 -0.00120 0.00000 -0.01022 -0.01025 2.14867 A4 1.50976 0.00569 0.00000 0.02402 0.02399 1.53375 A5 1.88850 0.00080 0.00000 0.00626 0.00615 1.89464 A6 1.88834 0.00082 0.00000 0.00640 0.00629 1.89463 A7 2.15969 -0.00123 0.00000 -0.01040 -0.01043 2.14927 A8 1.95443 -0.00192 0.00000 -0.00748 -0.00750 1.94694 A9 1.95393 -0.00190 0.00000 -0.00735 -0.00736 1.94657 A10 1.88818 0.00082 0.00000 0.00638 0.00626 1.89444 A11 1.88807 0.00083 0.00000 0.00642 0.00631 1.89437 A12 1.50944 0.00570 0.00000 0.02412 0.02409 1.53353 A13 1.63197 -0.00573 0.00000 -0.02419 -0.02416 1.60780 A14 1.63141 -0.00570 0.00000 -0.02395 -0.02392 1.60750 D1 1.98463 0.00092 0.00000 0.00100 0.00099 1.98562 D2 0.02454 0.00083 0.00000 -0.00012 -0.00003 0.02450 D3 -1.86061 -0.00192 0.00000 -0.01497 -0.01505 -1.87565 D4 -1.98472 -0.00090 0.00000 -0.00089 -0.00088 -1.98560 D5 -0.02453 -0.00083 0.00000 0.00012 0.00003 -0.02450 D6 1.86078 0.00190 0.00000 0.01482 0.01490 1.87568 D7 -1.98415 -0.00093 0.00000 -0.00109 -0.00108 -1.98522 D8 1.86021 0.00193 0.00000 0.01501 0.01509 1.87530 D9 -0.02453 -0.00083 0.00000 0.00012 0.00003 -0.02450 D10 1.98464 0.00091 0.00000 0.00095 0.00094 1.98558 D11 -1.86033 -0.00192 0.00000 -0.01496 -0.01504 -1.87537 D12 0.02453 0.00083 0.00000 -0.00012 -0.00003 0.02450 Item Value Threshold Converged? Maximum Force 0.022027 0.000450 NO RMS Force 0.007267 0.000300 NO Maximum Displacement 0.148478 0.001800 NO RMS Displacement 0.057224 0.001200 NO Predicted change in Energy=-5.515607D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.685366 0.437462 0.000036 2 13 0 -1.685765 0.437596 -0.000246 3 35 0 -2.871826 -1.488140 0.000060 4 35 0 2.871713 -1.488161 -0.000164 5 17 0 -2.587062 2.350593 -0.000127 6 17 0 -0.000051 0.408979 -1.624166 7 17 0 0.000021 0.408761 1.624455 8 17 0 2.587560 2.350075 0.000151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.371131 0.000000 3 Br 4.947316 2.261680 0.000000 4 Br 2.261735 4.947641 5.743539 0.000000 5 Cl 4.681208 2.114686 3.849281 6.673399 0.000000 6 Cl 2.340827 2.340848 3.805820 3.805726 3.619392 7 Cl 2.340929 2.341444 3.805837 3.805826 3.619803 8 Cl 2.114720 4.681761 6.673589 3.848740 5.174622 6 7 8 6 Cl 0.000000 7 Cl 3.248621 0.000000 8 Cl 3.619667 3.619726 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 1.685369 0.431269 0.000042 2 13 0 -1.685762 0.431373 -0.000240 3 35 0 -2.871806 -1.494373 0.000066 4 35 0 2.871733 -1.494345 -0.000157 5 17 0 -2.587075 2.344363 -0.000120 6 17 0 -0.000047 0.402771 -1.624160 7 17 0 0.000025 0.402553 1.624461 8 17 0 2.587547 2.343889 0.000158 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5367939 0.2397772 0.1885648 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 816.8958427027 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 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 EigKep= 6.29D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000001 -0.000003 Ang= 0.00 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41441865 A.U. after 11 cycles NFock= 11 Conv=0.95D-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 -0.010228305 0.009535522 0.000031256 2 13 0.010291632 0.009541790 0.000048387 3 35 -0.001115337 -0.001730133 -0.000004056 4 35 0.001104308 -0.001733154 -0.000002182 5 17 0.001870705 -0.006705153 -0.000001204 6 17 -0.000009261 -0.001107765 0.005096872 7 17 -0.000024924 -0.001102269 -0.005165833 8 17 -0.001888818 -0.006698838 -0.000003241 ------------------------------------------------------------------- Cartesian Forces: Max 0.010291632 RMS 0.004800084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006864446 RMS 0.003074210 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=-5.52D-03 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 2.54D-01 DXNew= 5.0454D-01 7.6254D-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 0.07755 0.10667 0.11012 0.11814 Eigenvalues --- 0.12454 0.12672 0.12829 0.12841 0.13078 Eigenvalues --- 0.13124 0.13178 0.15907 0.16930 0.17949 Eigenvalues --- 0.19925 0.20750 0.24833 RFO step: Lambda=-1.25862367D-03 EMin= 2.31255064D-03 Quartic linear search produced a step of 0.50228. Iteration 1 RMS(Cart)= 0.04029712 RMS(Int)= 0.00037950 Iteration 2 RMS(Cart)= 0.00038446 RMS(Int)= 0.00012977 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00012977 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.27406 0.00205 -0.02828 0.05544 0.02716 4.30122 R2 4.42352 -0.00572 -0.04617 -0.02729 -0.07346 4.35007 R3 4.42371 -0.00575 -0.04636 -0.02746 -0.07381 4.34990 R4 3.99624 -0.00686 -0.05077 -0.00513 -0.05591 3.94034 R5 4.27396 0.00206 -0.02823 0.05543 0.02720 4.30115 R6 3.99618 -0.00686 -0.05078 -0.00511 -0.05589 3.94028 R7 4.42356 -0.00573 -0.04623 -0.02735 -0.07358 4.34998 R8 4.42469 -0.00578 -0.04656 -0.02777 -0.07433 4.35036 A1 1.94684 -0.00145 -0.00377 -0.00604 -0.00983 1.93701 A2 1.94685 -0.00144 -0.00372 -0.00603 -0.00976 1.93710 A3 2.14867 -0.00109 -0.00515 -0.00864 -0.01383 2.13484 A4 1.53375 0.00386 0.01205 0.01532 0.02729 1.56104 A5 1.89464 0.00084 0.00309 0.00659 0.00943 1.90407 A6 1.89463 0.00085 0.00316 0.00661 0.00953 1.90415 A7 2.14927 -0.00112 -0.00524 -0.00880 -0.01408 2.13519 A8 1.94694 -0.00144 -0.00376 -0.00606 -0.00984 1.93710 A9 1.94657 -0.00143 -0.00370 -0.00597 -0.00968 1.93689 A10 1.89444 0.00086 0.00315 0.00666 0.00955 1.90399 A11 1.89437 0.00086 0.00317 0.00667 0.00958 1.90396 A12 1.53353 0.00386 0.01210 0.01540 0.02742 1.56096 A13 1.60780 -0.00389 -0.01214 -0.01541 -0.02747 1.58033 A14 1.60750 -0.00387 -0.01201 -0.01527 -0.02721 1.58028 D1 1.98562 0.00061 0.00050 -0.00175 -0.00127 1.98435 D2 0.02450 0.00075 -0.00002 -0.00080 -0.00062 0.02389 D3 -1.87565 -0.00153 -0.00756 -0.01353 -0.02127 -1.89692 D4 -1.98560 -0.00060 -0.00044 0.00176 0.00134 -1.98427 D5 -0.02450 -0.00075 0.00001 0.00080 0.00061 -0.02389 D6 1.87568 0.00152 0.00748 0.01350 0.02117 1.89685 D7 -1.98522 -0.00062 -0.00054 0.00166 0.00113 -1.98409 D8 1.87530 0.00154 0.00758 0.01361 0.02137 1.89668 D9 -0.02450 -0.00075 0.00002 0.00080 0.00061 -0.02389 D10 1.98558 0.00061 0.00047 -0.00175 -0.00129 1.98429 D11 -1.87537 -0.00154 -0.00755 -0.01360 -0.02134 -1.89671 D12 0.02450 0.00075 -0.00001 -0.00080 -0.00061 0.02389 Item Value Threshold Converged? Maximum Force 0.006864 0.000450 NO RMS Force 0.003074 0.000300 NO Maximum Displacement 0.106554 0.001800 NO RMS Displacement 0.040255 0.001200 NO Predicted change in Energy=-1.803749D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.635348 0.453809 0.000097 2 13 0 -1.635564 0.453959 -0.000133 3 35 0 -2.815464 -1.492407 0.000022 4 35 0 2.815327 -1.492552 -0.000107 5 17 0 -2.563920 2.320996 -0.000033 6 17 0 -0.000027 0.426477 -1.619718 7 17 0 -0.000051 0.426305 1.619760 8 17 0 2.564306 2.320579 0.000112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.270912 0.000000 3 Br 4.857725 2.276073 0.000000 4 Br 2.276109 4.857915 5.630791 0.000000 5 Cl 4.595677 2.085107 3.821691 6.593895 0.000000 6 Cl 2.301956 2.301911 3.772581 3.772536 3.575771 7 Cl 2.301868 2.302112 3.772474 3.772576 3.575893 8 Cl 2.085136 4.595996 6.593997 3.821384 5.128227 6 7 8 6 Cl 0.000000 7 Cl 3.239478 0.000000 8 Cl 3.575930 3.575956 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 1.635349 0.449398 0.000105 2 13 0 -1.635563 0.449450 -0.000124 3 35 0 -2.815404 -1.496953 0.000031 4 35 0 2.815387 -1.496927 -0.000099 5 17 0 -2.563977 2.316458 -0.000024 6 17 0 -0.000025 0.422017 -1.619710 7 17 0 -0.000049 0.421844 1.619768 8 17 0 2.564250 2.316196 0.000120 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5407633 0.2478899 0.1939053 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 827.2941212913 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 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 EigKep= 5.56D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 0.000003 -0.000008 Ang= 0.00 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41608935 A.U. after 11 cycles NFock= 11 Conv=0.80D-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 -0.003229464 -0.002006970 -0.000000919 2 13 0.003261811 -0.002006754 0.000015625 3 35 0.000329306 0.000602584 -0.000002559 4 35 -0.000337463 0.000601930 0.000000688 5 17 -0.002129165 0.002332097 -0.000000194 6 17 -0.000001623 -0.000927999 -0.000661456 7 17 -0.000011290 -0.000925345 0.000648306 8 17 0.002117889 0.002330456 0.000000509 ------------------------------------------------------------------- Cartesian Forces: Max 0.003261811 RMS 0.001479523 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003036171 RMS 0.001074529 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 TightC=F SS= 1.41D+00 RLast= 1.88D-01 DXNew= 8.4853D-01 5.6490D-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 0.11815 Eigenvalues --- 0.12440 0.12704 0.13082 0.13269 0.13279 Eigenvalues --- 0.13458 0.13464 0.15440 0.16550 0.17802 Eigenvalues --- 0.20750 0.22559 0.25517 RFO step: Lambda=-2.12209952D-04 EMin= 2.31187202D-03 Quartic linear search produced a step of 0.00673. Iteration 1 RMS(Cart)= 0.02682249 RMS(Int)= 0.00025386 Iteration 2 RMS(Cart)= 0.00026645 RMS(Int)= 0.00002473 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00002473 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30122 -0.00069 0.00018 -0.00703 -0.00684 4.29438 R2 4.35007 -0.00028 -0.00049 -0.00627 -0.00677 4.34330 R3 4.34990 -0.00028 -0.00050 -0.00628 -0.00678 4.34312 R4 3.94034 0.00303 -0.00038 0.01075 0.01037 3.95071 R5 4.30115 -0.00069 0.00018 -0.00699 -0.00681 4.29435 R6 3.94028 0.00304 -0.00038 0.01078 0.01040 3.95068 R7 4.34998 -0.00028 -0.00050 -0.00628 -0.00678 4.34320 R8 4.35036 -0.00029 -0.00050 -0.00645 -0.00695 4.34342 A1 1.93701 -0.00079 -0.00007 -0.00433 -0.00438 1.93263 A2 1.93710 -0.00079 -0.00007 -0.00434 -0.00439 1.93270 A3 2.13484 -0.00082 -0.00009 -0.00641 -0.00650 2.12834 A4 1.56104 0.00141 0.00018 0.00794 0.00806 1.56910 A5 1.90407 0.00084 0.00006 0.00579 0.00582 1.90990 A6 1.90415 0.00083 0.00006 0.00578 0.00582 1.90997 A7 2.13519 -0.00084 -0.00009 -0.00652 -0.00661 2.12858 A8 1.93710 -0.00079 -0.00007 -0.00435 -0.00440 1.93269 A9 1.93689 -0.00078 -0.00007 -0.00428 -0.00434 1.93255 A10 1.90399 0.00084 0.00006 0.00582 0.00586 1.90986 A11 1.90396 0.00084 0.00006 0.00583 0.00587 1.90983 A12 1.56096 0.00141 0.00018 0.00797 0.00810 1.56905 A13 1.58033 -0.00142 -0.00018 -0.00762 -0.00786 1.57248 A14 1.58028 -0.00142 -0.00018 -0.00758 -0.00781 1.57247 D1 1.98435 0.00019 -0.00001 -0.01690 -0.01692 1.96743 D2 0.02389 0.00058 0.00000 -0.01484 -0.01481 0.00908 D3 -1.89692 -0.00092 -0.00014 -0.02456 -0.02472 -1.92164 D4 -1.98427 -0.00020 0.00001 0.01689 0.01691 -1.96736 D5 -0.02389 -0.00058 0.00000 0.01483 0.01481 -0.00908 D6 1.89685 0.00092 0.00014 0.02456 0.02473 1.92157 D7 -1.98409 -0.00020 0.00001 0.01683 0.01684 -1.96725 D8 1.89668 0.00093 0.00014 0.02463 0.02479 1.92147 D9 -0.02389 -0.00058 0.00000 0.01483 0.01481 -0.00908 D10 1.98429 0.00020 -0.00001 -0.01689 -0.01691 1.96739 D11 -1.89671 -0.00092 -0.00014 -0.02462 -0.02479 -1.92149 D12 0.02389 0.00058 0.00000 -0.01483 -0.01481 0.00908 Item Value Threshold Converged? Maximum Force 0.003036 0.000450 NO RMS Force 0.001075 0.000300 NO Maximum Displacement 0.074771 0.001800 NO RMS Displacement 0.026911 0.001200 NO Predicted change in Energy=-1.071608D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.626475 0.456887 0.000088 2 13 0 -1.626614 0.457048 -0.000095 3 35 0 -2.775922 -1.503366 -0.000008 4 35 0 2.775760 -1.503558 -0.000081 5 17 0 -2.597136 2.308734 -0.000008 6 17 0 -0.000015 0.446612 -1.623783 7 17 0 -0.000050 0.446462 1.623786 8 17 0 2.597459 2.308346 0.000101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.253089 0.000000 3 Br 4.819096 2.272472 0.000000 4 Br 2.272488 4.819219 5.551682 0.000000 5 Cl 4.611749 2.090611 3.816289 6.587988 0.000000 6 Cl 2.298375 2.298325 3.760946 3.760917 3.584576 7 Cl 2.298279 2.298437 3.760850 3.760936 3.584636 8 Cl 2.090625 4.611952 6.588047 3.816071 5.194596 6 7 8 6 Cl 0.000000 7 Cl 3.247569 0.000000 8 Cl 3.584679 3.584692 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 1.626476 0.455053 0.000097 2 13 0 -1.626614 0.455084 -0.000085 3 35 0 -2.775843 -1.505375 0.000002 4 35 0 2.775839 -1.505346 -0.000072 5 17 0 -2.597209 2.306731 0.000002 6 17 0 -0.000014 0.444713 -1.623773 7 17 0 -0.000049 0.444563 1.623795 8 17 0 2.597386 2.306550 0.000111 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5387947 0.2507904 0.1955559 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 826.9364960564 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 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 EigKep= 5.49D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000002 -0.000003 Ang= 0.00 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41623168 A.U. after 10 cycles NFock= 10 Conv=0.79D-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 -0.001407816 -0.000007199 -0.000005031 2 13 0.001426156 -0.000006521 0.000007380 3 35 -0.000260502 -0.000339412 -0.000001718 4 35 0.000255660 -0.000341328 0.000000743 5 17 -0.000956736 0.000841809 -0.000000189 6 17 0.000000087 -0.000495878 -0.000548136 7 17 -0.000006476 -0.000494157 0.000546184 8 17 0.000949628 0.000842686 0.000000766 ------------------------------------------------------------------- Cartesian Forces: Max 0.001426156 RMS 0.000602280 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001189748 RMS 0.000460945 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= -1.42D-04 DEPred=-1.07D-04 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 7.43D-02 DXNew= 9.5005D-01 2.2285D-01 Trust test= 1.33D+00 RLast= 7.43D-02 DXMaxT set to 5.65D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.07132 0.10218 0.11012 0.11818 Eigenvalues --- 0.12517 0.12703 0.13084 0.13412 0.13414 Eigenvalues --- 0.13546 0.13547 0.14159 0.16330 0.17754 Eigenvalues --- 0.19494 0.20750 0.24018 RFO step: Lambda=-2.41278720D-05 EMin= 2.32274854D-03 Quartic linear search produced a step of 0.51714. Iteration 1 RMS(Cart)= 0.01150775 RMS(Int)= 0.00006328 Iteration 2 RMS(Cart)= 0.00006997 RMS(Int)= 0.00002117 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002117 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29438 0.00042 -0.00354 0.00705 0.00351 4.29789 R2 4.34330 0.00012 -0.00350 0.00182 -0.00168 4.34162 R3 4.34312 0.00013 -0.00351 0.00187 -0.00164 4.34148 R4 3.95071 0.00119 0.00536 0.00145 0.00681 3.95752 R5 4.29435 0.00042 -0.00352 0.00704 0.00352 4.29787 R6 3.95068 0.00119 0.00538 0.00145 0.00683 3.95751 R7 4.34320 0.00012 -0.00350 0.00183 -0.00167 4.34153 R8 4.34342 0.00012 -0.00359 0.00180 -0.00179 4.34163 A1 1.93263 -0.00033 -0.00227 -0.00095 -0.00322 1.92941 A2 1.93270 -0.00033 -0.00227 -0.00097 -0.00324 1.92946 A3 2.12834 -0.00047 -0.00336 -0.00226 -0.00561 2.12273 A4 1.56910 0.00050 0.00417 0.00101 0.00514 1.57424 A5 1.90990 0.00047 0.00301 0.00211 0.00509 1.91498 A6 1.90997 0.00046 0.00301 0.00209 0.00506 1.91504 A7 2.12858 -0.00048 -0.00342 -0.00232 -0.00574 2.12284 A8 1.93269 -0.00033 -0.00228 -0.00097 -0.00324 1.92945 A9 1.93255 -0.00033 -0.00224 -0.00093 -0.00317 1.92937 A10 1.90986 0.00047 0.00303 0.00212 0.00512 1.91498 A11 1.90983 0.00047 0.00304 0.00213 0.00513 1.91496 A12 1.56905 0.00050 0.00419 0.00102 0.00517 1.57423 A13 1.57248 -0.00051 -0.00406 -0.00106 -0.00514 1.56734 A14 1.57247 -0.00051 -0.00404 -0.00106 -0.00513 1.56734 D1 1.96743 0.00010 -0.00875 0.00408 -0.00467 1.96276 D2 0.00908 0.00031 -0.00766 0.00487 -0.00276 0.00631 D3 -1.92164 -0.00043 -0.01279 0.00198 -0.01084 -1.93248 D4 -1.96736 -0.00011 0.00874 -0.00410 0.00465 -1.96271 D5 -0.00908 -0.00031 0.00766 -0.00486 0.00276 -0.00631 D6 1.92157 0.00044 0.01279 -0.00196 0.01085 1.93243 D7 -1.96725 -0.00011 0.00871 -0.00413 0.00459 -1.96267 D8 1.92147 0.00044 0.01282 -0.00193 0.01092 1.93239 D9 -0.00908 -0.00031 0.00766 -0.00486 0.00276 -0.00631 D10 1.96739 0.00011 -0.00874 0.00409 -0.00465 1.96274 D11 -1.92149 -0.00044 -0.01282 0.00194 -0.01091 -1.93240 D12 0.00908 0.00031 -0.00766 0.00487 -0.00276 0.00631 Item Value Threshold Converged? Maximum Force 0.001190 0.000450 NO RMS Force 0.000461 0.000300 NO Maximum Displacement 0.032766 0.001800 NO RMS Displacement 0.011549 0.001200 NO Predicted change in Energy=-3.076845D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.621705 0.459941 0.000066 2 13 0 -1.621770 0.460113 -0.000058 3 35 0 -2.761509 -1.508033 -0.000047 4 35 0 2.761318 -1.508286 -0.000056 5 17 0 -2.614475 2.304109 0.000013 6 17 0 -0.000003 0.452839 -1.627340 7 17 0 -0.000040 0.452714 1.627333 8 17 0 2.614731 2.303768 0.000089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.243475 0.000000 3 Br 4.804735 2.274335 0.000000 4 Br 2.274343 4.804795 5.522826 0.000000 5 Cl 4.620192 2.094226 3.814976 6.590410 0.000000 6 Cl 2.297485 2.297440 3.757528 3.757520 3.593180 7 Cl 2.297413 2.297491 3.757472 3.757527 3.593203 8 Cl 2.094230 4.620282 6.590431 3.814871 5.229206 6 7 8 6 Cl 0.000000 7 Cl 3.254673 0.000000 8 Cl 3.593230 3.593237 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 1.621706 0.459303 0.000077 2 13 0 -1.621769 0.459314 -0.000047 3 35 0 -2.761410 -1.508888 -0.000035 4 35 0 2.761416 -1.508868 -0.000044 5 17 0 -2.614566 2.303261 0.000024 6 17 0 -0.000002 0.452120 -1.627329 7 17 0 -0.000039 0.451995 1.627344 8 17 0 2.614641 2.303179 0.000101 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5376214 0.2515815 0.1960038 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 826.2221504286 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 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 EigKep= 5.46D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000002 -0.000003 Ang= 0.00 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41626466 A.U. after 9 cycles NFock= 9 Conv=0.70D-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 0.000107070 0.000282250 -0.000005112 2 13 -0.000100075 0.000283477 0.000002395 3 35 -0.000052020 -0.000024074 -0.000000844 4 35 0.000049474 -0.000024789 0.000000604 5 17 -0.000077414 -0.000127719 -0.000000091 6 17 0.000001232 -0.000131788 -0.000097867 7 17 -0.000002568 -0.000130872 0.000100248 8 17 0.000074300 -0.000126486 0.000000667 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283477 RMS 0.000109133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000165996 RMS 0.000096858 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -3.30D-05 DEPred=-3.08D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 3.22D-02 DXNew= 9.5005D-01 9.6521D-02 Trust test= 1.07D+00 RLast= 3.22D-02 DXMaxT set to 5.65D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00233 0.06952 0.10139 0.11000 0.11012 Eigenvalues --- 0.11818 0.12702 0.13074 0.13514 0.13514 Eigenvalues --- 0.13600 0.13600 0.13669 0.16289 0.17719 Eigenvalues --- 0.20234 0.20750 0.25354 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-8.06252190D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.07946 -0.07946 Iteration 1 RMS(Cart)= 0.00134541 RMS(Int)= 0.00000126 Iteration 2 RMS(Cart)= 0.00000081 RMS(Int)= 0.00000104 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29789 0.00005 0.00028 0.00005 0.00033 4.29821 R2 4.34162 0.00011 -0.00013 0.00098 0.00085 4.34247 R3 4.34148 0.00012 -0.00013 0.00102 0.00089 4.34237 R4 3.95752 -0.00008 0.00054 -0.00055 0.00000 3.95752 R5 4.29787 0.00005 0.00028 0.00005 0.00033 4.29820 R6 3.95751 -0.00008 0.00054 -0.00054 0.00000 3.95751 R7 4.34153 0.00012 -0.00013 0.00100 0.00087 4.34240 R8 4.34163 0.00012 -0.00014 0.00099 0.00085 4.34248 A1 1.92941 -0.00003 -0.00026 -0.00016 -0.00042 1.92899 A2 1.92946 -0.00003 -0.00026 -0.00018 -0.00044 1.92902 A3 2.12273 -0.00015 -0.00045 -0.00069 -0.00114 2.12159 A4 1.57424 -0.00009 0.00041 -0.00044 -0.00004 1.57420 A5 1.91498 0.00016 0.00040 0.00080 0.00120 1.91618 A6 1.91504 0.00016 0.00040 0.00078 0.00119 1.91622 A7 2.12284 -0.00016 -0.00046 -0.00072 -0.00118 2.12166 A8 1.92945 -0.00003 -0.00026 -0.00017 -0.00043 1.92902 A9 1.92937 -0.00003 -0.00025 -0.00016 -0.00041 1.92897 A10 1.91498 0.00017 0.00041 0.00080 0.00121 1.91618 A11 1.91496 0.00017 0.00041 0.00081 0.00121 1.91617 A12 1.57423 -0.00009 0.00041 -0.00044 -0.00003 1.57420 A13 1.56734 0.00009 -0.00041 0.00043 0.00002 1.56736 A14 1.56734 0.00009 -0.00041 0.00043 0.00002 1.56736 D1 1.96276 0.00001 -0.00037 0.00164 0.00127 1.96403 D2 0.00631 0.00008 -0.00022 0.00203 0.00182 0.00813 D3 -1.93248 -0.00008 -0.00086 0.00125 0.00039 -1.93209 D4 -1.96271 -0.00001 0.00037 -0.00165 -0.00128 -1.96399 D5 -0.00631 -0.00008 0.00022 -0.00203 -0.00182 -0.00813 D6 1.93243 0.00008 0.00086 -0.00124 -0.00037 1.93205 D7 -1.96267 -0.00001 0.00036 -0.00166 -0.00130 -1.96396 D8 1.93239 0.00008 0.00087 -0.00123 -0.00036 1.93203 D9 -0.00631 -0.00008 0.00022 -0.00203 -0.00182 -0.00813 D10 1.96274 0.00001 -0.00037 0.00165 0.00128 1.96401 D11 -1.93240 -0.00008 -0.00087 0.00123 0.00036 -1.93204 D12 0.00631 0.00008 -0.00022 0.00203 0.00182 0.00813 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000097 0.000300 YES Maximum Displacement 0.003159 0.001800 NO RMS Displacement 0.001345 0.001200 NO Predicted change in Energy=-1.090073D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.622055 0.460451 0.000052 2 13 0 -1.622098 0.460627 -0.000047 3 35 0 -2.763180 -1.506943 -0.000061 4 35 0 2.762976 -1.507218 -0.000047 5 17 0 -2.615800 2.304085 0.000018 6 17 0 0.000003 0.451258 -1.627635 7 17 0 -0.000033 0.451142 1.627632 8 17 0 2.616034 2.303762 0.000086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.244153 0.000000 3 Br 4.806343 2.274512 0.000000 4 Br 2.274516 4.806380 5.526156 0.000000 5 Cl 4.621515 2.094226 3.813877 6.592212 0.000000 6 Cl 2.297934 2.297899 3.757490 3.757484 3.595087 7 Cl 2.297884 2.297939 3.757455 3.757490 3.595103 8 Cl 2.094227 4.621570 6.592224 3.813811 5.231834 6 7 8 6 Cl 0.000000 7 Cl 3.255267 0.000000 8 Cl 3.595117 3.595123 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 1.622057 0.459605 0.000064 2 13 0 -1.622096 0.459613 -0.000035 3 35 0 -2.763076 -1.508018 -0.000049 4 35 0 2.763080 -1.508004 -0.000035 5 17 0 -2.615894 2.303019 0.000030 6 17 0 0.000005 0.450327 -1.627623 7 17 0 -0.000030 0.450212 1.627644 8 17 0 2.615940 2.302968 0.000098 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5379159 0.2513239 0.1958967 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 826.0406284431 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 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 EigKep= 5.47D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41626619 A.U. after 7 cycles NFock= 7 Conv=0.34D-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 0.000086349 0.000173727 -0.000003368 2 13 -0.000082239 0.000174324 0.000002050 3 35 -0.000024873 -0.000004641 -0.000000573 4 35 0.000023414 -0.000005298 0.000000407 5 17 -0.000005528 -0.000117134 -0.000000085 6 17 0.000001036 -0.000052652 0.000029132 7 17 -0.000001815 -0.000052039 -0.000028025 8 17 0.000003657 -0.000116286 0.000000462 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174324 RMS 0.000067832 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000100618 RMS 0.000057043 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.53D-06 DEPred=-1.09D-06 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 5.72D-03 DXNew= 9.5005D-01 1.7152D-02 Trust test= 1.41D+00 RLast= 5.72D-03 DXMaxT set to 5.65D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00235 0.06307 0.08389 0.10135 0.11012 Eigenvalues --- 0.11819 0.12700 0.13074 0.13521 0.13521 Eigenvalues --- 0.13597 0.13597 0.13662 0.16204 0.17717 Eigenvalues --- 0.20535 0.20750 0.22863 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-3.15748899D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.88384 -0.94042 0.05658 Iteration 1 RMS(Cart)= 0.00125685 RMS(Int)= 0.00000093 Iteration 2 RMS(Cart)= 0.00000055 RMS(Int)= 0.00000074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29821 0.00002 0.00009 0.00016 0.00025 4.29846 R2 4.34247 0.00003 0.00085 -0.00038 0.00047 4.34293 R3 4.34237 0.00003 0.00088 -0.00036 0.00052 4.34289 R4 3.95752 -0.00010 -0.00039 -0.00024 -0.00063 3.95688 R5 4.29820 0.00002 0.00010 0.00016 0.00025 4.29846 R6 3.95751 -0.00010 -0.00039 -0.00024 -0.00063 3.95688 R7 4.34240 0.00003 0.00086 -0.00037 0.00049 4.34289 R8 4.34248 0.00003 0.00085 -0.00039 0.00046 4.34294 A1 1.92899 0.00000 -0.00019 -0.00003 -0.00022 1.92877 A2 1.92902 0.00000 -0.00020 -0.00004 -0.00024 1.92879 A3 2.12159 -0.00008 -0.00069 -0.00026 -0.00094 2.12065 A4 1.57420 -0.00010 -0.00032 -0.00022 -0.00054 1.57366 A5 1.91618 0.00008 0.00077 0.00029 0.00106 1.91725 A6 1.91622 0.00008 0.00076 0.00028 0.00104 1.91726 A7 2.12166 -0.00008 -0.00072 -0.00027 -0.00099 2.12067 A8 1.92902 0.00000 -0.00020 -0.00004 -0.00023 1.92878 A9 1.92897 0.00001 -0.00018 -0.00002 -0.00021 1.92876 A10 1.91618 0.00008 0.00078 0.00029 0.00107 1.91725 A11 1.91617 0.00008 0.00078 0.00029 0.00107 1.91724 A12 1.57420 -0.00010 -0.00032 -0.00021 -0.00053 1.57366 A13 1.56736 0.00010 0.00031 0.00023 0.00054 1.56789 A14 1.56736 0.00010 0.00031 0.00023 0.00053 1.56789 D1 1.96403 0.00000 0.00138 -0.00131 0.00007 1.96410 D2 0.00813 0.00003 0.00176 -0.00118 0.00058 0.00871 D3 -1.93209 -0.00003 0.00096 -0.00144 -0.00048 -1.93257 D4 -1.96399 0.00000 -0.00139 0.00131 -0.00009 -1.96408 D5 -0.00813 -0.00003 -0.00176 0.00118 -0.00058 -0.00871 D6 1.93205 0.00003 -0.00094 0.00144 0.00050 1.93255 D7 -1.96396 0.00000 -0.00141 0.00130 -0.00011 -1.96407 D8 1.93203 0.00003 -0.00093 0.00145 0.00051 1.93254 D9 -0.00813 -0.00003 -0.00176 0.00118 -0.00058 -0.00871 D10 1.96401 0.00000 0.00139 -0.00131 0.00008 1.96410 D11 -1.93204 -0.00003 0.00094 -0.00145 -0.00051 -1.93255 D12 0.00813 0.00003 0.00176 -0.00118 0.00058 0.00871 Item Value Threshold Converged? Maximum Force 0.000101 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.004556 0.001800 NO RMS Displacement 0.001257 0.001200 NO Predicted change in Energy=-4.854006D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.622682 0.461006 0.000034 2 13 0 -1.622700 0.461186 -0.000033 3 35 0 -2.763700 -1.506588 -0.000078 4 35 0 2.763481 -1.506887 -0.000035 5 17 0 -2.618211 2.303288 0.000025 6 17 0 0.000010 0.451138 -1.627378 7 17 0 -0.000025 0.451034 1.627380 8 17 0 2.618419 2.302987 0.000084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245382 0.000000 3 Br 4.807471 2.274646 0.000000 4 Br 2.274648 4.807483 5.527180 0.000000 5 Cl 4.623763 2.093892 3.812653 6.593940 0.000000 6 Cl 2.298180 2.298161 3.757511 3.757509 3.596385 7 Cl 2.298158 2.298184 3.757499 3.757512 3.596391 8 Cl 2.093893 4.623778 6.593942 3.812634 5.236631 6 7 8 6 Cl 0.000000 7 Cl 3.254758 0.000000 8 Cl 3.596393 3.596397 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 1.622685 0.460117 0.000047 2 13 0 -1.622697 0.460119 -0.000020 3 35 0 -2.763589 -1.507718 -0.000065 4 35 0 2.763592 -1.507713 -0.000023 5 17 0 -2.618310 2.302166 0.000037 6 17 0 0.000013 0.450159 -1.627366 7 17 0 -0.000021 0.450055 1.627392 8 17 0 2.618321 2.302152 0.000096 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5381745 0.2511522 0.1958179 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.9176076983 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 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 EigKep= 5.48D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000001 -0.000001 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41626677 A.U. after 7 cycles NFock= 7 Conv=0.22D-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 0.000007570 0.000003715 -0.000001308 2 13 -0.000006312 0.000003904 0.000001381 3 35 -0.000003500 0.000006854 -0.000000267 4 35 0.000002996 0.000006752 0.000000166 5 17 -0.000000382 -0.000013081 -0.000000088 6 17 0.000000635 0.000002241 0.000047282 7 17 -0.000000834 0.000002483 -0.000047372 8 17 -0.000000173 -0.000012867 0.000000206 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047372 RMS 0.000014538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000039443 RMS 0.000015943 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 Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -5.82D-07 DEPred=-4.85D-07 R= 1.20D+00 Trust test= 1.20D+00 RLast= 3.46D-03 DXMaxT set to 5.65D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00240 0.06155 0.08394 0.10137 0.11012 Eigenvalues --- 0.11819 0.12699 0.13074 0.13519 0.13520 Eigenvalues --- 0.13588 0.13588 0.13696 0.15820 0.17555 Eigenvalues --- 0.17722 0.20750 0.21162 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-2.09098405D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.40645 -0.69166 0.29047 -0.00527 Iteration 1 RMS(Cart)= 0.00041892 RMS(Int)= 0.00000013 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29846 0.00000 0.00003 -0.00005 -0.00002 4.29844 R2 4.34293 -0.00001 -0.00006 -0.00001 -0.00007 4.34286 R3 4.34289 -0.00001 -0.00005 0.00000 -0.00005 4.34284 R4 3.95688 -0.00001 -0.00022 0.00012 -0.00010 3.95678 R5 4.29846 0.00000 0.00003 -0.00005 -0.00002 4.29844 R6 3.95688 -0.00001 -0.00022 0.00012 -0.00010 3.95678 R7 4.34289 -0.00001 -0.00006 0.00000 -0.00006 4.34284 R8 4.34294 -0.00001 -0.00006 -0.00001 -0.00007 4.34286 A1 1.92877 0.00001 0.00001 0.00005 0.00006 1.92883 A2 1.92879 0.00001 0.00001 0.00004 0.00005 1.92884 A3 2.12065 -0.00001 -0.00009 -0.00003 -0.00012 2.12053 A4 1.57366 -0.00004 -0.00018 -0.00009 -0.00027 1.57339 A5 1.91725 0.00001 0.00012 0.00001 0.00013 1.91737 A6 1.91726 0.00001 0.00011 0.00001 0.00012 1.91738 A7 2.12067 -0.00001 -0.00010 -0.00004 -0.00013 2.12054 A8 1.92878 0.00001 0.00001 0.00004 0.00005 1.92884 A9 1.92876 0.00001 0.00002 0.00005 0.00006 1.92882 A10 1.91725 0.00001 0.00012 0.00001 0.00013 1.91738 A11 1.91724 0.00001 0.00012 0.00001 0.00013 1.91737 A12 1.57366 -0.00004 -0.00018 -0.00009 -0.00027 1.57339 A13 1.56789 0.00004 0.00018 0.00009 0.00027 1.56817 A14 1.56789 0.00004 0.00018 0.00009 0.00027 1.56817 D1 1.96410 0.00000 -0.00036 0.00007 -0.00029 1.96381 D2 0.00871 0.00000 -0.00030 0.00005 -0.00025 0.00846 D3 -1.93257 0.00000 -0.00036 0.00007 -0.00029 -1.93285 D4 -1.96408 0.00000 0.00035 -0.00007 0.00028 -1.96380 D5 -0.00871 0.00000 0.00030 -0.00005 0.00025 -0.00846 D6 1.93255 0.00000 0.00037 -0.00007 0.00029 1.93284 D7 -1.96407 0.00000 0.00035 -0.00007 0.00028 -1.96379 D8 1.93254 0.00000 0.00037 -0.00007 0.00030 1.93284 D9 -0.00871 0.00000 0.00030 -0.00005 0.00025 -0.00846 D10 1.96410 0.00000 -0.00035 0.00007 -0.00029 1.96381 D11 -1.93255 0.00000 -0.00037 0.00007 -0.00030 -1.93285 D12 0.00871 0.00000 -0.00030 0.00005 -0.00025 0.00846 Item Value Threshold Converged? Maximum Force 0.000039 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.001350 0.001800 YES RMS Displacement 0.000419 0.001200 YES Predicted change in Energy=-2.512449D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.2746 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2982 -DE/DX = 0.0 ! ! R3 R(1,7) 2.2982 -DE/DX = 0.0 ! ! R4 R(1,8) 2.0939 -DE/DX = 0.0 ! ! R5 R(2,3) 2.2746 -DE/DX = 0.0 ! ! R6 R(2,5) 2.0939 -DE/DX = 0.0 ! ! R7 R(2,6) 2.2982 -DE/DX = 0.0 ! ! R8 R(2,7) 2.2982 -DE/DX = 0.0 ! ! A1 A(4,1,6) 110.5103 -DE/DX = 0.0 ! ! A2 A(4,1,7) 110.5112 -DE/DX = 0.0 ! ! A3 A(4,1,8) 121.5041 -DE/DX = 0.0 ! ! A4 A(6,1,7) 90.1643 -DE/DX = 0.0 ! ! A5 A(6,1,8) 109.8501 -DE/DX = 0.0 ! ! A6 A(7,1,8) 109.8511 -DE/DX = 0.0 ! ! A7 A(3,2,5) 121.5053 -DE/DX = 0.0 ! ! A8 A(3,2,6) 110.5112 -DE/DX = 0.0 ! ! A9 A(3,2,7) 110.5098 -DE/DX = 0.0 ! ! A10 A(5,2,6) 109.8505 -DE/DX = 0.0 ! ! A11 A(5,2,7) 109.8499 -DE/DX = 0.0 ! ! A12 A(6,2,7) 90.1641 -DE/DX = 0.0 ! ! A13 A(1,6,2) 89.8336 -DE/DX = 0.0 ! ! A14 A(1,7,2) 89.8336 -DE/DX = 0.0 ! ! D1 D(4,1,6,2) 112.5346 -DE/DX = 0.0 ! ! D2 D(7,1,6,2) 0.4991 -DE/DX = 0.0 ! ! D3 D(8,1,6,2) -110.7279 -DE/DX = 0.0 ! ! D4 D(4,1,7,2) -112.5337 -DE/DX = 0.0 ! ! D5 D(6,1,7,2) -0.4991 -DE/DX = 0.0 ! ! D6 D(8,1,7,2) 110.7269 -DE/DX = 0.0 ! ! D7 D(3,2,6,1) -112.5331 -DE/DX = 0.0 ! ! D8 D(5,2,6,1) 110.7266 -DE/DX = 0.0 ! ! D9 D(7,2,6,1) -0.4991 -DE/DX = 0.0 ! ! D10 D(3,2,7,1) 112.5344 -DE/DX = 0.0 ! ! D11 D(5,2,7,1) -110.7271 -DE/DX = 0.0 ! ! D12 D(6,2,7,1) 0.4991 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.622682 0.461006 0.000034 2 13 0 -1.622700 0.461186 -0.000033 3 35 0 -2.763700 -1.506588 -0.000078 4 35 0 2.763481 -1.506887 -0.000035 5 17 0 -2.618211 2.303288 0.000025 6 17 0 0.000010 0.451138 -1.627378 7 17 0 -0.000025 0.451034 1.627380 8 17 0 2.618419 2.302987 0.000084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245382 0.000000 3 Br 4.807471 2.274646 0.000000 4 Br 2.274648 4.807483 5.527180 0.000000 5 Cl 4.623763 2.093892 3.812653 6.593940 0.000000 6 Cl 2.298180 2.298161 3.757511 3.757509 3.596385 7 Cl 2.298158 2.298184 3.757499 3.757512 3.596391 8 Cl 2.093893 4.623778 6.593942 3.812634 5.236631 6 7 8 6 Cl 0.000000 7 Cl 3.254758 0.000000 8 Cl 3.596393 3.596397 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 1.622685 0.460117 0.000047 2 13 0 -1.622697 0.460119 -0.000020 3 35 0 -2.763589 -1.507718 -0.000065 4 35 0 2.763592 -1.507713 -0.000023 5 17 0 -2.618310 2.302166 0.000037 6 17 0 0.000013 0.450159 -1.627366 7 17 0 -0.000021 0.450055 1.627392 8 17 0 2.618321 2.302152 0.000096 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5381745 0.2511522 0.1958179 ********************************************************************** 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 0.11546 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 19.51544 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.290016 -0.043770 -0.002331 0.449385 -0.004527 0.199048 2 Al -0.043770 11.290015 0.449385 -0.002331 0.420041 0.199057 3 Br -0.002331 0.449385 6.755233 0.000005 -0.017278 -0.018075 4 Br 0.449385 -0.002331 0.000005 6.755236 -0.000003 -0.018075 5 Cl -0.004527 0.420041 -0.017278 -0.000003 16.823618 -0.018414 6 Cl 0.199048 0.199057 -0.018075 -0.018075 -0.018414 16.884078 7 Cl 0.199057 0.199047 -0.018075 -0.018075 -0.018414 -0.050031 8 Cl 0.420041 -0.004527 -0.000003 -0.017279 0.000022 -0.018413 7 8 1 Al 0.199057 0.420041 2 Al 0.199047 -0.004527 3 Br -0.018075 -0.000003 4 Br -0.018075 -0.017279 5 Cl -0.018414 0.000022 6 Cl -0.050031 -0.018413 7 Cl 16.884079 -0.018413 8 Cl -0.018413 16.823619 Mulliken charges: 1 1 Al 0.493081 2 Al 0.493084 3 Br -0.148860 4 Br -0.148862 5 Cl -0.185046 6 Cl -0.159174 7 Cl -0.159175 8 Cl -0.185047 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.493081 2 Al 0.493084 3 Br -0.148860 4 Br -0.148862 5 Cl -0.185046 6 Cl -0.159174 7 Cl -0.159175 8 Cl -0.185047 Electronic spatial extent (au): = 2830.1813 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.1658 Z= 0.0000 Tot= 0.1658 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.8677 YY= -114.5133 ZZ= -102.9068 XY= 0.0000 XZ= 0.0000 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4384 YY= -3.0840 ZZ= 8.5225 XY= 0.0000 XZ= 0.0000 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0007 YYY= -115.0412 ZZZ= -0.0029 XYY= -0.0001 XXY= -37.7954 XXZ= -0.0011 XZZ= 0.0000 YZZ= -32.7087 YYZ= -0.0014 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3098.3857 YYYY= -1427.4294 ZZZZ= -521.4140 XXXY= 0.0002 XXXZ= -0.0142 YYYX= 0.0005 YYYZ= -0.0121 ZZZX= -0.0125 ZZZY= -0.0132 XXYY= -767.7602 XXZZ= -572.9196 YYZZ= -330.4034 XXYZ= -0.0055 YYXZ= -0.0052 ZZXY= 0.0001 N-N= 8.259176076983D+02 E-N=-7.235261293469D+03 KE= 2.329922827200D+03 1\1\GINC-CX1-7-35-2\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\15-Oct-2013\ 0\\# opt b3lyp/gen geom=connectivity pseudo=read gfinput\\AlCl2Br Isom er 1 Optimisation Gen\\0,1\Al,1.622682296,0.4610061101,0.0000341375\Al ,-1.622700152,0.4611862981,-0.0000325392\Br,-2.7636998339,-1.506588024 8,-0.0000776838\Br,2.7634805726,-1.506886716,-0.0000352025\Cl,-2.61821 14445,2.3032884665,0.0000248526\Cl,0.0000100197,0.451138033,-1.6273781 095\Cl,-0.0000249441,0.4510338704,1.6273796313\Cl,2.6184194862,2.30298 69628,0.0000839137\\Version=ES64L-G09RevD.01\State=1-A\HF=-2352.416266 8\RMSD=2.170e-09\RMSF=1.454e-05\Dipole=-0.0000351,0.0652207,0.0000014\ Quadrupole=-4.0433344,-2.2929007,6.3362351,0.0000854,0.0000179,-0.0002 526\PG=C01 [X(Al2Br2Cl4)]\\@ WHEN HAVING A MEETING OF THE MINDS, MAKE SURE YOU HAVE THE EQUIPMENT FOR IT. Job cpu time: 0 days 0 hours 3 minutes 58.8 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 15 13:16:06 2013.