Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/80167/Gau-10746.inp" -scrdir="/home/scan-user-1/run/80167/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 10747. 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=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5416173.cx1b/rwf ----------------------------------------------------- # opt b3lyp/gen geom=connectivity pseudo=read gfinput ----------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------ Al2Cl4Br2 A Optimisation ------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl 1.34148 3.11543 1.43746 Cl -1.90652 -1.29872 -1.43712 Cl 1.24897 -0.02359 -0.00002 Cl -1.76902 1.89924 -0.00049 Br 1.40297 3.17598 -1.55999 Br -1.96717 -1.3597 1.56017 Al -1.18826 -0.58027 0.00008 Al 0.62363 2.39694 0.00008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 1.76 estimate D2E/DX2 ! ! R2 R(2,7) 1.76 estimate D2E/DX2 ! ! R3 R(3,7) 2.5 estimate D2E/DX2 ! ! R4 R(3,8) 2.5 estimate D2E/DX2 ! ! R5 R(4,7) 2.5466 estimate D2E/DX2 ! ! R6 R(4,8) 2.4439 estimate D2E/DX2 ! ! R7 R(5,8) 1.91 estimate D2E/DX2 ! ! R8 R(6,7) 1.91 estimate D2E/DX2 ! ! A1 A(7,3,8) 88.3804 estimate D2E/DX2 ! ! A2 A(7,4,8) 88.5684 estimate D2E/DX2 ! ! A3 A(2,7,3) 119.2565 estimate D2E/DX2 ! ! A4 A(2,7,4) 107.7102 estimate D2E/DX2 ! ! A5 A(2,7,6) 109.5109 estimate D2E/DX2 ! ! A6 A(3,7,4) 90.3162 estimate D2E/DX2 ! ! A7 A(3,7,6) 119.2399 estimate D2E/DX2 ! ! A8 A(4,7,6) 107.7285 estimate D2E/DX2 ! ! A9 A(1,8,3) 107.0536 estimate D2E/DX2 ! ! A10 A(1,8,4) 118.8587 estimate D2E/DX2 ! ! A11 A(1,8,5) 109.5196 estimate D2E/DX2 ! ! A12 A(3,8,4) 92.735 estimate D2E/DX2 ! ! A13 A(3,8,5) 107.0265 estimate D2E/DX2 ! ! A14 A(4,8,5) 118.8395 estimate D2E/DX2 ! ! D1 D(8,3,7,2) 110.611 estimate D2E/DX2 ! ! D2 D(8,3,7,4) 0.015 estimate D2E/DX2 ! ! D3 D(8,3,7,6) -110.5989 estimate D2E/DX2 ! ! D4 D(7,3,8,1) 121.322 estimate D2E/DX2 ! ! D5 D(7,3,8,4) -0.0156 estimate D2E/DX2 ! ! D6 D(7,3,8,5) -121.3259 estimate D2E/DX2 ! ! D7 D(8,4,7,2) -120.9997 estimate D2E/DX2 ! ! D8 D(8,4,7,3) -0.0153 estimate D2E/DX2 ! ! D9 D(8,4,7,6) 120.955 estimate D2E/DX2 ! ! D10 D(7,4,8,1) -111.1806 estimate D2E/DX2 ! ! D11 D(7,4,8,3) 0.0153 estimate D2E/DX2 ! ! D12 D(7,4,8,5) 111.1744 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.341479 3.115433 1.437459 2 17 0 -1.906516 -1.298716 -1.437119 3 17 0 1.248974 -0.023586 -0.000017 4 17 0 -1.769016 1.899237 -0.000486 5 35 0 1.402969 3.175985 -1.559986 6 35 0 -1.967168 -1.359702 1.560171 7 13 0 -1.188259 -0.580270 0.000080 8 13 0 0.623626 2.396938 0.000082 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 6.188488 0.000000 3 Cl 3.453743 3.694365 0.000000 4 Cl 3.636206 3.508522 3.578479 0.000000 5 Br 2.998687 5.566932 3.562930 3.758139 0.000000 6 Br 5.566780 2.998525 3.816145 3.618784 6.454894 7 Al 4.703600 1.760000 2.500000 2.546612 4.822625 8 Al 1.760000 4.703725 2.500000 2.443858 1.910000 6 7 8 6 Br 0.000000 7 Al 1.910000 0.000000 8 Al 4.822701 3.485211 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 17 0 -2.300538 -2.059105 0.005849 2 17 0 2.315604 2.062602 -0.006542 3 17 0 -0.151843 -0.023040 1.785144 4 17 0 0.094793 0.009324 -1.784679 5 35 0 -3.112589 0.827515 -0.005109 6 35 0 3.127473 -0.823897 0.005347 7 13 0 1.690543 0.425372 0.155867 8 13 0 -1.675715 -0.421749 -0.156208 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7924678 0.2208873 0.2039952 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 17 No pseudopotential on this center. 2 17 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 6 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 7 13 No pseudopotential on this center. 8 13 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 6 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** There are 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 841.7596969552 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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= 700 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.71D-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=31230353. 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) = -2352.14630914 A.U. after 12 cycles NFock= 12 Conv=0.58D-08 -V/T= 2.0086 ********************************************************************** 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 -- -101.55169-101.55086-101.53150-101.52577 -56.11159 Alpha occ. eigenvalues -- -56.10410 -9.48392 -9.48298 -9.47582 -9.47019 Alpha occ. eigenvalues -- -7.24205 -7.24135 -7.24116 -7.24041 -7.23809 Alpha occ. eigenvalues -- -7.23714 -7.23415 -7.23022 -7.22960 -7.22849 Alpha occ. eigenvalues -- -7.22458 -7.22400 -4.22383 -4.21676 -2.77775 Alpha occ. eigenvalues -- -2.77632 -2.77357 -2.77074 -2.76927 -2.76643 Alpha occ. eigenvalues -- -0.88489 -0.87941 -0.84297 -0.83433 -0.81218 Alpha occ. eigenvalues -- -0.80664 -0.48179 -0.47766 -0.43164 -0.42584 Alpha occ. eigenvalues -- -0.41780 -0.41270 -0.40450 -0.39777 -0.37514 Alpha occ. eigenvalues -- -0.37036 -0.36819 -0.36076 -0.35817 -0.35307 Alpha occ. eigenvalues -- -0.34061 -0.32840 -0.32085 -0.31475 Alpha virt. eigenvalues -- -0.04769 -0.02580 0.00541 0.03141 0.03860 Alpha virt. eigenvalues -- 0.05852 0.07144 0.07897 0.12127 0.12249 Alpha virt. eigenvalues -- 0.13433 0.18582 0.19888 0.21187 0.23241 Alpha virt. eigenvalues -- 0.23868 0.29756 0.30475 0.32275 0.33372 Alpha virt. eigenvalues -- 0.33986 0.35117 0.36452 0.36617 0.38719 Alpha virt. eigenvalues -- 0.40684 0.41598 0.42866 0.44855 0.48379 Alpha virt. eigenvalues -- 0.50994 0.51319 0.54829 0.56193 0.56404 Alpha virt. eigenvalues -- 0.57170 0.57576 0.60460 0.60857 0.62257 Alpha virt. eigenvalues -- 0.64819 0.66153 0.68689 0.71158 0.73356 Alpha virt. eigenvalues -- 0.76490 0.80975 0.81293 0.83491 0.83881 Alpha virt. eigenvalues -- 0.84537 0.84977 0.85370 0.86625 0.87100 Alpha virt. eigenvalues -- 0.89885 0.93107 0.93958 1.02041 1.02850 Alpha virt. eigenvalues -- 1.03891 1.04893 1.05359 1.06485 1.08002 Alpha virt. eigenvalues -- 1.09822 1.46084 1.46788 19.51846 19.59778 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.553233 -0.000001 -0.023378 -0.014375 -0.085986 -0.000003 2 Cl -0.000001 16.543946 -0.012692 -0.020428 -0.000004 -0.085825 3 Cl -0.023378 -0.012692 17.112554 -0.030001 -0.025754 -0.013887 4 Cl -0.014375 -0.020428 -0.030001 17.104389 -0.015708 -0.022490 5 Br -0.085986 -0.000004 -0.025754 -0.015708 6.444566 -0.000004 6 Br -0.000003 -0.085825 -0.013887 -0.022490 -0.000004 6.433766 7 Al -0.002478 0.522750 0.179463 0.144515 0.001382 0.580581 8 Al 0.524719 -0.002382 0.151528 0.188471 0.582643 0.001167 7 8 1 Cl -0.002478 0.524719 2 Cl 0.522750 -0.002382 3 Cl 0.179463 0.151528 4 Cl 0.144515 0.188471 5 Br 0.001382 0.582643 6 Br 0.580581 0.001167 7 Al 11.398604 -0.017704 8 Al -0.017704 11.400705 Mulliken charges: 1 1 Cl 0.048269 2 Cl 0.054636 3 Cl -0.337833 4 Cl -0.334372 5 Br 0.098866 6 Br 0.106695 7 Al 0.192887 8 Al 0.170852 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.048269 2 Cl 0.054636 3 Cl -0.337833 4 Cl -0.334372 5 Br 0.098866 6 Br 0.106695 7 Al 0.192887 8 Al 0.170852 Electronic spatial extent (au): = 2589.4524 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3889 Y= 0.0782 Z= -0.0066 Tot= 0.3967 Quadrupole moment (field-independent basis, Debye-Ang): XX= -104.8812 YY= -106.2088 ZZ= -105.5801 XY= 1.5431 XZ= 1.4187 YZ= 0.4388 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.6755 YY= -0.6521 ZZ= -0.0234 XY= 1.5431 XZ= 1.4187 YZ= 0.4388 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.6011 YYY= 0.6444 ZZZ= -0.1100 XYY= 1.0336 XXY= 0.0953 XXZ= 0.0479 XZZ= 0.6431 YZZ= 0.1358 YYZ= -0.0051 XYZ= 0.0152 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3047.6651 YYYY= -908.3126 ZZZZ= -631.8933 XXXY= -161.4637 XXXZ= -5.2179 YYYX= -167.5007 YYYZ= -2.5302 ZZZX= 1.4941 ZZZY= 0.2176 XXYY= -659.1831 XXZZ= -595.4000 YYZZ= -256.8043 XXYZ= 1.8414 YYXZ= -3.2826 ZZXY= -50.4493 N-N= 8.417596969552D+02 E-N=-7.270039316564D+03 KE= 2.332045871783D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 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 17 0.084995879 0.091196036 0.217383437 2 17 -0.084304008 -0.089773826 -0.216606386 3 17 -0.033479209 0.005950589 0.000137750 4 17 0.029833836 -0.010506586 -0.000057612 5 35 0.074254506 0.080299339 -0.191434467 6 35 -0.073465268 -0.078932799 0.190630875 7 13 0.174454324 0.185021714 0.026592288 8 13 -0.172290059 -0.183254467 -0.026645884 ------------------------------------------------------------------- Cartesian Forces: Max 0.217383437 RMS 0.121271946 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.249422634 RMS 0.081781437 Search for a local minimum. Step number 1 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.08690 0.08956 0.09575 0.10003 Eigenvalues --- 0.11023 0.12199 0.13671 0.13745 0.14285 Eigenvalues --- 0.15884 0.16770 0.17492 0.25000 0.30459 Eigenvalues --- 0.30459 0.87115 0.87115 RFO step: Lambda=-2.86933616D-01 EMin= 2.30000156D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.476 Iteration 1 RMS(Cart)= 0.05516932 RMS(Int)= 0.00059065 Iteration 2 RMS(Cart)= 0.00093906 RMS(Int)= 0.00007577 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00007577 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32592 0.24942 0.00000 0.10257 0.10257 3.42849 R2 3.32592 0.24792 0.00000 0.10195 0.10195 3.42787 R3 4.72432 -0.02512 0.00000 -0.03135 -0.03135 4.69297 R4 4.72432 -0.01140 0.00000 -0.01446 -0.01446 4.70985 R5 4.81240 -0.01425 0.00000 -0.01815 -0.01815 4.79425 R6 4.61822 -0.02157 0.00000 -0.02642 -0.02641 4.59181 R7 3.60938 0.21942 0.00000 0.17665 0.17665 3.78603 R8 3.60938 0.21789 0.00000 0.17542 0.17542 3.78480 A1 1.54253 0.00716 0.00000 0.00848 0.00856 1.55109 A2 1.54581 0.00702 0.00000 0.00824 0.00831 1.55412 A3 2.08142 -0.01872 0.00000 -0.01928 -0.01932 2.06210 A4 1.87990 -0.00113 0.00000 -0.00153 -0.00169 1.87821 A5 1.91132 0.03851 0.00000 0.04042 0.04039 1.95172 A6 1.57632 -0.00632 0.00000 -0.00735 -0.00742 1.56889 A7 2.08113 -0.01823 0.00000 -0.01865 -0.01868 2.06245 A8 1.88022 -0.00036 0.00000 -0.00057 -0.00071 1.87950 A9 1.86844 0.00064 0.00000 0.00022 0.00005 1.86849 A10 2.07448 -0.01829 0.00000 -0.01873 -0.01878 2.05570 A11 1.91148 0.03723 0.00000 0.03933 0.03929 1.95077 A12 1.61853 -0.00786 0.00000 -0.00937 -0.00945 1.60908 A13 1.86796 0.00152 0.00000 0.00131 0.00115 1.86912 A14 2.07414 -0.01779 0.00000 -0.01808 -0.01812 2.05602 D1 1.93053 -0.00919 0.00000 -0.01040 -0.01028 1.92025 D2 0.00026 -0.00003 0.00000 -0.00003 -0.00003 0.00023 D3 -1.93031 0.00814 0.00000 0.00908 0.00897 -1.92135 D4 2.11747 -0.02251 0.00000 -0.02367 -0.02369 2.09378 D5 -0.00027 0.00003 0.00000 0.00003 0.00003 -0.00024 D6 -2.11754 0.02180 0.00000 0.02276 0.02279 -2.09475 D7 -2.11184 0.02263 0.00000 0.02369 0.02369 -2.08815 D8 -0.00027 0.00003 0.00000 0.00003 0.00003 -0.00024 D9 2.11106 -0.02191 0.00000 -0.02277 -0.02278 2.08828 D10 -1.94047 0.00885 0.00000 0.01038 0.01025 -1.93022 D11 0.00027 -0.00003 0.00000 -0.00003 -0.00003 0.00024 D12 1.94036 -0.00773 0.00000 -0.00898 -0.00886 1.93150 Item Value Threshold Converged? Maximum Force 0.249423 0.000450 NO RMS Force 0.081781 0.000300 NO Maximum Displacement 0.170564 0.001800 NO RMS Displacement 0.055437 0.001200 NO Predicted change in Energy=-1.173795D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.336273 3.116689 1.510256 2 17 0 -1.900838 -1.298639 -1.510212 3 17 0 1.229974 -0.024183 0.000416 4 17 0 -1.751556 1.896814 -0.000674 5 35 0 1.416679 3.200989 -1.650164 6 35 0 -1.980324 -1.382953 1.650430 7 13 0 -1.191008 -0.577491 -0.004722 8 13 0 0.626889 2.394094 0.004855 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 6.252778 0.000000 3 Cl 3.486544 3.702462 0.000000 4 Cl 3.647696 3.537218 3.546795 0.000000 5 Br 3.162566 5.592151 3.627810 3.802552 0.000000 6 Br 5.591622 3.162765 3.856788 3.679042 6.591363 7 Al 4.725385 1.813949 2.483411 2.537009 4.876927 8 Al 1.814276 4.724522 2.492347 2.429881 2.003481 6 7 8 6 Br 0.000000 7 Al 2.002828 0.000000 8 Al 4.875608 3.483555 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 17 0 -2.232349 -2.179724 0.008746 2 17 0 2.246302 2.183598 -0.009735 3 17 0 -0.135941 -0.021740 1.770611 4 17 0 0.082854 0.007522 -1.769309 5 35 0 -3.181315 0.837084 -0.003967 6 35 0 3.194810 -0.833559 0.003730 7 13 0 1.679235 0.467800 0.148014 8 13 0 -1.664393 -0.463763 -0.147786 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7495777 0.2171118 0.1973072 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 831.7250415995 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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= 700 LenP2D= 4213. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.84D-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= 0.999969 0.000718 -0.000794 -0.007857 Ang= 0.91 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=31230353. 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) = -2352.25839088 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0090 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4213. 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 17 0.058914111 0.065435532 0.158354188 2 17 -0.058391482 -0.064215688 -0.157813763 3 17 -0.031932641 0.006808353 -0.000014407 4 17 0.028304349 -0.011018191 0.000012986 5 35 0.041749274 0.047757522 -0.117093195 6 35 -0.041246631 -0.046721574 0.116669289 7 13 0.116311223 0.128382725 0.041469291 8 13 -0.113708202 -0.126428680 -0.041584389 ------------------------------------------------------------------- Cartesian Forces: Max 0.158354188 RMS 0.082880281 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.180486147 RMS 0.055364344 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= -1.12D-01 DEPred=-1.17D-01 R= 9.55D-01 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 5.0454D-01 9.1247D-01 Trust test= 9.55D-01 RLast= 3.04D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.08609591 RMS(Int)= 0.03648889 Iteration 2 RMS(Cart)= 0.03498298 RMS(Int)= 0.00045948 Iteration 3 RMS(Cart)= 0.00008594 RMS(Int)= 0.00045633 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00045633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.42849 0.18049 0.20514 0.00000 0.20514 3.63362 R2 3.42787 0.17935 0.20390 0.00000 0.20390 3.63177 R3 4.69297 -0.02442 -0.06270 0.00000 -0.06271 4.63026 R4 4.70985 -0.01228 -0.02892 0.00000 -0.02891 4.68094 R5 4.79425 -0.01486 -0.03630 0.00000 -0.03630 4.75795 R6 4.59181 -0.02090 -0.05283 0.00000 -0.05282 4.53899 R7 3.78603 0.13243 0.35331 0.00000 0.35331 4.13934 R8 3.78480 0.13147 0.35084 0.00000 0.35084 4.13563 A1 1.55109 0.00614 0.01712 0.00000 0.01754 1.56862 A2 1.55412 0.00595 0.01662 0.00000 0.01704 1.57116 A3 2.06210 -0.01334 -0.03864 0.00000 -0.03891 2.02319 A4 1.87821 0.00041 -0.00337 0.00000 -0.00433 1.87388 A5 1.95172 0.02620 0.08079 0.00000 0.08060 2.03232 A6 1.56889 -0.00534 -0.01485 0.00000 -0.01528 1.55361 A7 2.06245 -0.01307 -0.03735 0.00000 -0.03756 2.02489 A8 1.87950 0.00075 -0.00143 0.00000 -0.00229 1.87721 A9 1.86849 0.00184 0.00009 0.00000 -0.00098 1.86751 A10 2.05570 -0.01295 -0.03756 0.00000 -0.03785 2.01785 A11 1.95077 0.02514 0.07858 0.00000 0.07830 2.02907 A12 1.60908 -0.00675 -0.01889 0.00000 -0.01930 1.58978 A13 1.86912 0.00218 0.00231 0.00000 0.00133 1.87045 A14 2.05602 -0.01272 -0.03624 0.00000 -0.03646 2.01956 D1 1.92025 -0.00513 -0.02055 0.00000 -0.01981 1.90045 D2 0.00023 0.00000 -0.00006 0.00000 -0.00006 0.00017 D3 -1.92135 0.00471 0.01793 0.00000 0.01726 -1.90409 D4 2.09378 -0.01597 -0.04737 0.00000 -0.04747 2.04631 D5 -0.00024 0.00000 0.00006 0.00000 0.00006 -0.00018 D6 -2.09475 0.01567 0.04558 0.00000 0.04573 -2.04901 D7 -2.08815 0.01606 0.04739 0.00000 0.04740 -2.04075 D8 -0.00024 0.00000 0.00006 0.00000 0.00006 -0.00018 D9 2.08828 -0.01573 -0.04556 0.00000 -0.04562 2.04267 D10 -1.93022 0.00486 0.02050 0.00000 0.01969 -1.91053 D11 0.00024 0.00000 -0.00006 0.00000 -0.00006 0.00017 D12 1.93150 -0.00444 -0.01772 0.00000 -0.01698 1.91452 Item Value Threshold Converged? Maximum Force 0.180486 0.000450 NO RMS Force 0.055364 0.000300 NO Maximum Displacement 0.347983 0.001800 NO RMS Displacement 0.112061 0.001200 NO Predicted change in Energy=-8.632621D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.320698 3.113464 1.657460 2 17 0 -1.884301 -1.292698 -1.658010 3 17 0 1.190818 -0.026514 0.001604 4 17 0 -1.715460 1.892984 -0.001447 5 35 0 1.438067 3.245534 -1.834059 6 35 0 -2.000642 -1.423735 1.834575 7 13 0 -1.198084 -0.571049 -0.014285 8 13 0 0.634994 2.387334 0.014348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 6.377980 0.000000 3 Cl 3.552209 3.716705 0.000000 4 Cl 3.668761 3.594618 3.482949 0.000000 5 Br 3.495987 5.627137 3.759931 3.890063 0.000000 6 Br 5.625731 3.496977 3.936677 3.801701 6.861900 7 Al 4.765987 1.921848 2.450229 2.517797 4.982687 8 Al 1.922829 4.763010 2.477047 2.401930 2.190443 6 7 8 6 Br 0.000000 7 Al 2.188483 0.000000 8 Al 4.978358 3.480377 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 17 0 -2.063092 -2.424449 0.013441 2 17 0 2.074753 2.429010 -0.014980 3 17 0 -0.102345 -0.018474 1.741141 4 17 0 0.057339 0.003672 -1.738075 5 35 0 -3.322412 0.836811 -0.001483 6 35 0 3.333038 -0.833710 0.000177 7 13 0 1.650844 0.560125 0.130187 8 13 0 -1.635846 -0.555081 -0.128669 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6734217 0.2099733 0.1849712 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 813.8622682609 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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= 696 LenP2D= 4191. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.22D-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= 0.999833 0.001302 -0.001625 -0.018135 Ang= 2.09 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=31230353. 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) = -2352.37270052 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0095 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 696 LenP2D= 4191. 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 17 0.024069880 0.029577342 0.073468483 2 17 -0.023721628 -0.028756505 -0.073194896 3 17 -0.028145563 0.008020324 -0.000212204 4 17 0.024584056 -0.011639196 0.000090891 5 35 0.005533911 0.009345588 -0.026538461 6 35 -0.005260377 -0.008819628 0.026350849 7 13 0.045426923 0.056919417 0.046693617 8 13 -0.042487201 -0.054647344 -0.046658278 ------------------------------------------------------------------- Cartesian Forces: Max 0.073468483 RMS 0.036095722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.082533270 RMS 0.022413491 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.677 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.12874. Iteration 1 RMS(Cart)= 0.09273281 RMS(Int)= 0.04785911 Iteration 2 RMS(Cart)= 0.04640025 RMS(Int)= 0.00074080 Iteration 3 RMS(Cart)= 0.00011523 RMS(Int)= 0.00073763 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00073763 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.63362 0.08253 0.23154 0.00000 0.23154 3.86517 R2 3.63177 0.08187 0.23015 0.00000 0.23015 3.86192 R3 4.63026 -0.02260 -0.07078 0.00000 -0.07079 4.55947 R4 4.68094 -0.01354 -0.03264 0.00000 -0.03262 4.64832 R5 4.75795 -0.01570 -0.04098 0.00000 -0.04099 4.71695 R6 4.53899 -0.01913 -0.05962 0.00000 -0.05960 4.47939 R7 4.13934 0.02809 0.39879 0.00000 0.39879 4.53813 R8 4.13563 0.02763 0.39601 0.00000 0.39601 4.53164 A1 1.56862 0.00356 0.01980 0.00000 0.02042 1.58904 A2 1.57116 0.00329 0.01924 0.00000 0.01985 1.59102 A3 2.02319 -0.00657 -0.04392 0.00000 -0.04439 1.97880 A4 1.87388 0.00195 -0.00488 0.00000 -0.00643 1.86746 A5 2.03232 0.01103 0.09098 0.00000 0.09057 2.12289 A6 1.55361 -0.00283 -0.01725 0.00000 -0.01789 1.53573 A7 2.02489 -0.00678 -0.04239 0.00000 -0.04277 1.98213 A8 1.87721 0.00154 -0.00259 0.00000 -0.00401 1.87320 A9 1.86751 0.00286 -0.00110 0.00000 -0.00285 1.86466 A10 2.01785 -0.00620 -0.04272 0.00000 -0.04323 1.97462 A11 2.02907 0.01029 0.08838 0.00000 0.08782 2.11689 A12 1.58978 -0.00403 -0.02179 0.00000 -0.02238 1.56740 A13 1.87045 0.00231 0.00150 0.00000 -0.00012 1.87033 A14 2.01956 -0.00654 -0.04115 0.00000 -0.04155 1.97801 D1 1.90045 -0.00020 -0.02236 0.00000 -0.02118 1.87927 D2 0.00017 0.00003 -0.00007 0.00000 -0.00006 0.00011 D3 -1.90409 0.00077 0.01948 0.00000 0.01841 -1.88568 D4 2.04631 -0.00752 -0.05359 0.00000 -0.05371 1.99260 D5 -0.00018 -0.00003 0.00007 0.00000 0.00006 -0.00011 D6 -2.04901 0.00794 0.05162 0.00000 0.05185 -1.99717 D7 -2.04075 0.00761 0.05350 0.00000 0.05348 -1.98727 D8 -0.00018 -0.00003 0.00007 0.00000 0.00006 -0.00011 D9 2.04267 -0.00797 -0.05149 0.00000 -0.05156 1.99111 D10 -1.91053 0.00006 0.02222 0.00000 0.02094 -1.88960 D11 0.00017 0.00003 -0.00007 0.00000 -0.00006 0.00011 D12 1.91452 -0.00072 -0.01917 0.00000 -0.01800 1.89652 Item Value Threshold Converged? Maximum Force 0.082533 0.000450 NO RMS Force 0.022413 0.000300 NO Maximum Displacement 0.399842 0.001800 NO RMS Displacement 0.128436 0.001200 NO Predicted change in Energy=-6.808068D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.293901 3.099911 1.826702 2 17 0 -1.856378 -1.276004 -1.827901 3 17 0 1.144699 -0.030973 0.003556 4 17 0 -1.672795 1.890313 -0.003039 5 35 0 1.453333 3.287293 -2.045252 6 35 0 -2.014735 -1.460843 2.046162 7 13 0 -1.208687 -0.562158 -0.025853 8 13 0 0.646750 2.377781 0.025810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 6.513756 0.000000 3 Cl 3.626094 3.729719 0.000000 4 Cl 3.689494 3.659152 3.410228 0.000000 5 Br 3.879763 5.641374 3.912001 3.986836 0.000000 6 Br 5.638769 3.881702 4.024773 3.942892 7.163237 7 Al 4.806834 2.043639 2.412767 2.496104 5.097312 8 Al 2.045358 4.801255 2.459786 2.370389 2.401476 6 7 8 6 Br 0.000000 7 Al 2.398040 0.000000 8 Al 5.089240 3.476860 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 17 0 -1.812420 -2.700334 0.017982 2 17 0 1.821403 2.705487 -0.020069 3 17 0 -0.062025 -0.011190 1.707116 4 17 0 0.026328 -0.003451 -1.701958 5 35 0 -3.487989 0.798915 0.001170 6 35 0 3.495266 -0.796730 -0.003849 7 13 0 1.606784 0.677078 0.106238 8 13 0 -1.591442 -0.670553 -0.103041 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6024565 0.2023146 0.1725307 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 796.7195786832 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= 695 LenP2D= 4144. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.75D-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= 0.999688 0.001612 -0.001877 -0.024850 Ang= 2.86 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=31230353. 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) = -2352.39778882 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0098 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4144. 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 17 0.003316148 0.006301925 0.013340355 2 17 -0.003041800 -0.005910713 -0.013161610 3 17 -0.022670217 0.008518720 -0.000283937 4 17 0.019231309 -0.011585218 0.000075538 5 35 -0.010265490 -0.009654897 0.021956364 6 35 0.010477788 0.009768559 -0.022203569 7 13 0.008244129 0.016841297 0.034767908 8 13 -0.005291867 -0.014279672 -0.034491050 ------------------------------------------------------------------- Cartesian Forces: Max 0.034767908 RMS 0.015675859 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026366589 RMS 0.009409140 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.08621 0.09543 0.10207 0.10425 Eigenvalues --- 0.11206 0.12644 0.12959 0.13227 0.13396 Eigenvalues --- 0.15334 0.17062 0.17792 0.18396 0.25059 Eigenvalues --- 0.30459 0.63535 0.87115 RFO step: Lambda=-1.46580517D-02 EMin= 2.30000026D-03 Quartic linear search produced a step of -0.16837. Iteration 1 RMS(Cart)= 0.06519287 RMS(Int)= 0.00031122 Iteration 2 RMS(Cart)= 0.00034898 RMS(Int)= 0.00014794 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00014794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.86517 0.01502 -0.03899 0.03205 -0.00694 3.85823 R2 3.86192 0.01463 -0.03875 0.03155 -0.00720 3.85471 R3 4.55947 -0.01972 0.01192 -0.18138 -0.16940 4.39006 R4 4.64832 -0.01410 0.00549 -0.13094 -0.12549 4.52283 R5 4.71695 -0.01592 0.00690 -0.15622 -0.14927 4.56768 R6 4.47939 -0.01633 0.01004 -0.14080 -0.13082 4.34857 R7 4.53813 -0.02604 -0.06715 -0.05560 -0.12275 4.41538 R8 4.53164 -0.02637 -0.06668 -0.05668 -0.12336 4.40828 A1 1.58904 0.00010 -0.00344 0.00322 -0.00025 1.58879 A2 1.59102 -0.00023 -0.00334 0.00007 -0.00337 1.58765 A3 1.97880 -0.00221 0.00747 -0.01660 -0.00936 1.96944 A4 1.86746 0.00235 0.00108 0.01762 0.01877 1.88622 A5 2.12289 0.00184 -0.01525 0.01398 -0.00162 2.12127 A6 1.53573 0.00056 0.00301 0.00485 0.00811 1.54384 A7 1.98213 -0.00306 0.00720 -0.02323 -0.01620 1.96593 A8 1.87320 0.00126 0.00068 0.00909 0.00982 1.88302 A9 1.86466 0.00283 0.00048 0.02055 0.02114 1.88579 A10 1.97462 -0.00183 0.00728 -0.01341 -0.00616 1.96846 A11 2.11689 0.00137 -0.01479 0.01327 -0.00180 2.11509 A12 1.56740 -0.00043 0.00377 -0.00815 -0.00450 1.56290 A13 1.87033 0.00154 0.00002 0.01074 0.01084 1.88118 A14 1.97801 -0.00288 0.00700 -0.02118 -0.01420 1.96382 D1 1.87927 0.00264 0.00357 0.01982 0.02312 1.90239 D2 0.00011 0.00005 0.00001 0.00007 0.00007 0.00018 D3 -1.88568 -0.00126 -0.00310 -0.00961 -0.01245 -1.89813 D4 1.99260 -0.00174 0.00904 -0.01417 -0.00529 1.98731 D5 -0.00011 -0.00005 -0.00001 -0.00007 -0.00007 -0.00019 D6 -1.99717 0.00293 -0.00873 0.02357 0.01502 -1.98215 D7 -1.98727 0.00186 -0.00901 0.01411 0.00514 -1.98213 D8 -0.00011 -0.00005 -0.00001 -0.00007 -0.00007 -0.00018 D9 1.99111 -0.00296 0.00868 -0.02202 -0.01342 1.97769 D10 -1.88960 -0.00262 -0.00353 -0.01695 -0.02021 -1.90981 D11 0.00011 0.00005 0.00001 0.00007 0.00007 0.00018 D12 1.89652 0.00113 0.00303 0.00516 0.00797 1.90449 Item Value Threshold Converged? Maximum Force 0.026367 0.000450 NO RMS Force 0.009409 0.000300 NO Maximum Displacement 0.134716 0.001800 NO RMS Displacement 0.065217 0.001200 NO Predicted change in Energy=-8.682585D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.263629 3.075100 1.816250 2 17 0 -1.819530 -1.246711 -1.817661 3 17 0 1.082819 -0.024749 0.004393 4 17 0 -1.625350 1.873246 -0.003665 5 35 0 1.391138 3.216795 -1.995821 6 35 0 -1.947283 -1.389555 1.996012 7 13 0 -1.190087 -0.504258 -0.025048 8 13 0 0.630752 2.325451 0.025725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 6.433445 0.000000 3 Cl 3.595077 3.638228 0.000000 4 Cl 3.619771 3.614196 3.307058 0.000000 5 Br 3.816833 5.501183 3.821455 3.856554 0.000000 6 Br 5.502310 3.818485 3.874373 3.840341 6.949694 7 Al 4.714117 2.039827 2.323122 2.417113 4.938917 8 Al 2.041687 4.707684 2.393378 2.301163 2.336520 6 7 8 6 Br 0.000000 7 Al 2.332763 0.000000 8 Al 4.932501 3.365306 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 17 0 -1.788989 -2.671134 0.021554 2 17 0 1.791511 2.673710 -0.021827 3 17 0 -0.025467 0.003411 1.652926 4 17 0 0.006376 -0.011789 -1.653944 5 35 0 -3.380037 0.798229 0.004095 6 35 0 3.384153 -0.796736 -0.003885 7 13 0 1.556088 0.650020 0.078925 8 13 0 -1.545504 -0.646453 -0.077803 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6214481 0.2148875 0.1816651 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 814.2356025237 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= 699 LenP2D= 4193. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.62D-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= 0.999995 0.001547 -0.001404 0.002186 Ang= 0.35 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=31230353. 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) = -2352.41024857 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 699 LenP2D= 4193. 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 17 0.004525901 0.007063354 0.015694004 2 17 -0.004472752 -0.006968411 -0.015841758 3 17 -0.009634270 0.004656830 -0.000048779 4 17 0.007188683 -0.007250271 -0.000019699 5 35 -0.005560187 -0.005113365 0.011799368 6 35 0.005541011 0.005082804 -0.011656883 7 13 0.005636350 0.014116690 0.027219671 8 13 -0.003224737 -0.011587631 -0.027145925 ------------------------------------------------------------------- Cartesian Forces: Max 0.027219671 RMS 0.011360008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017837300 RMS 0.006232651 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.25D-02 DEPred=-8.68D-03 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 3.43D-01 DXNew= 8.4853D-01 1.0286D+00 Trust test= 1.44D+00 RLast= 3.43D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.06091 0.09539 0.10293 0.10379 Eigenvalues --- 0.11325 0.12537 0.13104 0.13243 0.13372 Eigenvalues --- 0.13905 0.16993 0.17004 0.17753 0.25042 Eigenvalues --- 0.30460 0.58878 0.87116 RFO step: Lambda=-1.90531454D-03 EMin= 2.30000236D-03 Quartic linear search produced a step of 0.75350. Iteration 1 RMS(Cart)= 0.05677185 RMS(Int)= 0.00049913 Iteration 2 RMS(Cart)= 0.00039938 RMS(Int)= 0.00035004 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00035004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.85823 0.01776 -0.00523 0.03854 0.03332 3.89155 R2 3.85471 0.01784 -0.00543 0.03890 0.03347 3.88818 R3 4.39006 -0.00857 -0.12765 0.00504 -0.12247 4.26759 R4 4.52283 -0.00768 -0.09456 -0.02687 -0.12153 4.40130 R5 4.56768 -0.00946 -0.11248 -0.04427 -0.15664 4.41104 R6 4.34857 -0.00603 -0.09857 0.01837 -0.08034 4.26823 R7 4.41538 -0.01397 -0.09249 0.00168 -0.09081 4.32457 R8 4.40828 -0.01383 -0.09295 0.00302 -0.08993 4.31836 A1 1.58879 -0.00102 -0.00019 -0.00847 -0.00863 1.58016 A2 1.58765 -0.00118 -0.00254 -0.00731 -0.00994 1.57771 A3 1.96944 -0.00169 -0.00705 -0.00972 -0.01744 1.95200 A4 1.88622 0.00118 0.01414 0.00422 0.01822 1.90444 A5 2.12127 0.00107 -0.00122 0.00538 0.00318 2.12445 A6 1.54384 0.00155 0.00611 0.01119 0.01775 1.56159 A7 1.96593 -0.00215 -0.01221 -0.01099 -0.02374 1.94219 A8 1.88302 0.00071 0.00740 0.00427 0.01157 1.89458 A9 1.88579 0.00145 0.01593 0.00480 0.02061 1.90641 A10 1.96846 -0.00150 -0.00464 -0.00919 -0.01406 1.95440 A11 2.11509 0.00088 -0.00136 0.00616 0.00395 2.11904 A12 1.56290 0.00065 -0.00339 0.00459 0.00081 1.56371 A13 1.88118 0.00096 0.00817 0.00565 0.01368 1.89486 A14 1.96382 -0.00198 -0.01070 -0.00987 -0.02073 1.94309 D1 1.90239 0.00177 0.01742 0.00899 0.02591 1.92829 D2 0.00018 0.00000 0.00005 0.00063 0.00067 0.00084 D3 -1.89813 -0.00119 -0.00938 -0.00760 -0.01647 -1.91460 D4 1.98731 -0.00117 -0.00399 -0.00814 -0.01249 1.97481 D5 -0.00019 -0.00001 -0.00005 -0.00066 -0.00069 -0.00087 D6 -1.98215 0.00174 0.01132 0.00745 0.01921 -1.96293 D7 -1.98213 0.00112 0.00387 0.00530 0.00921 -1.97293 D8 -0.00018 -0.00001 -0.00005 -0.00066 -0.00069 -0.00087 D9 1.97769 -0.00167 -0.01011 -0.00799 -0.01826 1.95943 D10 -1.90981 -0.00166 -0.01523 -0.00535 -0.02018 -1.92999 D11 0.00018 0.00000 0.00005 0.00064 0.00067 0.00084 D12 1.90449 0.00107 0.00600 0.00747 0.01309 1.91758 Item Value Threshold Converged? Maximum Force 0.017837 0.000450 NO RMS Force 0.006233 0.000300 NO Maximum Displacement 0.126617 0.001800 NO RMS Displacement 0.056804 0.001200 NO Predicted change in Energy=-4.844065D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.236993 3.055642 1.826677 2 17 0 -1.788132 -1.223899 -1.827038 3 17 0 1.037962 -0.021384 0.005438 4 17 0 -1.595000 1.854492 -0.006609 5 35 0 1.333381 3.154940 -1.964249 6 35 0 -1.883346 -1.322552 1.965202 7 13 0 -1.180539 -0.442582 -0.023200 8 13 0 0.624768 2.270662 0.023964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 6.388700 0.000000 3 Cl 3.581147 3.576426 0.000000 4 Cl 3.581045 3.581586 3.232885 0.000000 5 Br 3.793451 5.379304 3.749130 3.754855 0.000000 6 Br 5.378131 3.794718 3.750701 3.750306 6.770219 7 Al 4.637248 2.057538 2.258313 2.334224 4.798920 8 Al 2.059317 4.632522 2.329066 2.258651 2.288465 6 7 8 6 Br 0.000000 7 Al 2.285176 0.000000 8 Al 4.792727 3.259302 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 17 0 -1.752609 -2.670794 0.017390 2 17 0 1.751595 2.671015 -0.016219 3 17 0 0.003106 0.011056 1.614188 4 17 0 -0.002277 -0.009278 -1.618629 5 35 0 -3.290627 0.796859 0.004897 6 35 0 3.288983 -0.798302 -0.003128 7 13 0 1.505194 0.629209 0.045241 8 13 0 -1.500526 -0.627939 -0.045729 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6296670 0.2267711 0.1896024 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 827.3094699731 Hartrees. Warning! Br atom 6 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= 4233. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.74D-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= 0.999999 0.000287 -0.000972 0.000721 Ang= 0.14 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=31230353. 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) = -2352.41497031 A.U. after 11 cycles NFock= 11 Conv=0.36D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4233. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 17 0.003062193 0.004664043 0.010397696 2 17 -0.003314541 -0.004967046 -0.010876013 3 17 0.004045213 0.000585592 0.000106271 4 17 -0.003719460 -0.001069755 -0.000045081 5 35 -0.001152692 -0.000722760 0.002496176 6 35 0.000862560 0.000398046 -0.001935601 7 13 -0.001039998 0.006066417 0.013088192 8 13 0.001256725 -0.004954536 -0.013231641 ------------------------------------------------------------------- Cartesian Forces: Max 0.013231641 RMS 0.005582728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012398200 RMS 0.003188198 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -4.72D-03 DEPred=-4.84D-03 R= 9.75D-01 TightC=F SS= 1.41D+00 RLast= 2.91D-01 DXNew= 1.4270D+00 8.7401D-01 Trust test= 9.75D-01 RLast= 2.91D-01 DXMaxT set to 8.74D-01 ITU= 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.06606 0.10260 0.10369 0.10686 Eigenvalues --- 0.11657 0.12542 0.13349 0.13392 0.13422 Eigenvalues --- 0.14451 0.16880 0.17225 0.17679 0.24939 Eigenvalues --- 0.30465 0.49780 0.87118 RFO step: Lambda=-9.46396204D-04 EMin= 2.30001214D-03 Quartic linear search produced a step of 0.12688. Iteration 1 RMS(Cart)= 0.01217500 RMS(Int)= 0.00011973 Iteration 2 RMS(Cart)= 0.00011632 RMS(Int)= 0.00008695 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008695 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89155 0.01179 0.00423 0.02383 0.02806 3.91960 R2 3.88818 0.01240 0.00425 0.02452 0.02877 3.91695 R3 4.26759 0.00361 -0.01554 0.03303 0.01750 4.28509 R4 4.40130 -0.00073 -0.01542 -0.01526 -0.03069 4.37061 R5 4.41104 -0.00123 -0.01987 -0.02196 -0.04183 4.36922 R6 4.26823 0.00339 -0.01019 0.02849 0.01828 4.28652 R7 4.32457 -0.00280 -0.01152 -0.00289 -0.01442 4.31016 R8 4.31836 -0.00210 -0.01141 -0.00053 -0.01194 4.30642 A1 1.58016 -0.00136 -0.00110 -0.00746 -0.00855 1.57161 A2 1.57771 -0.00119 -0.00126 -0.00481 -0.00610 1.57161 A3 1.95200 -0.00087 -0.00221 -0.00825 -0.01061 1.94139 A4 1.90444 0.00029 0.00231 0.00392 0.00622 1.91066 A5 2.12445 -0.00018 0.00040 0.00000 0.00017 2.12461 A6 1.56159 0.00131 0.00225 0.00641 0.00871 1.57030 A7 1.94219 -0.00061 -0.00301 -0.00575 -0.00890 1.93329 A8 1.89458 0.00061 0.00147 0.00685 0.00831 1.90289 A9 1.90641 0.00022 0.00262 0.00361 0.00620 1.91261 A10 1.95440 -0.00102 -0.00178 -0.00908 -0.01094 1.94346 A11 2.11904 0.00005 0.00050 0.00128 0.00155 2.12059 A12 1.56371 0.00124 0.00010 0.00587 0.00594 1.56966 A13 1.89486 0.00063 0.00174 0.00709 0.00880 1.90366 A14 1.94309 -0.00067 -0.00263 -0.00610 -0.00882 1.93426 D1 1.92829 0.00073 0.00329 0.00497 0.00811 1.93640 D2 0.00084 -0.00002 0.00008 -0.00085 -0.00077 0.00007 D3 -1.91460 -0.00114 -0.00209 -0.01015 -0.01209 -1.92669 D4 1.97481 -0.00056 -0.00159 -0.00609 -0.00775 1.96706 D5 -0.00087 0.00002 -0.00009 0.00089 0.00080 -0.00007 D6 -1.96293 0.00020 0.00244 0.00433 0.00684 -1.95610 D7 -1.97293 0.00042 0.00117 0.00677 0.00796 -1.96496 D8 -0.00087 0.00002 -0.00009 0.00089 0.00080 -0.00007 D9 1.95943 -0.00008 -0.00232 -0.00204 -0.00439 1.95505 D10 -1.92999 -0.00065 -0.00256 -0.00598 -0.00842 -1.93841 D11 0.00084 -0.00002 0.00008 -0.00085 -0.00077 0.00007 D12 1.91758 0.00109 0.00166 0.00842 0.00996 1.92754 Item Value Threshold Converged? Maximum Force 0.012398 0.000450 NO RMS Force 0.003188 0.000300 NO Maximum Displacement 0.033812 0.001800 NO RMS Displacement 0.012218 0.001200 NO Predicted change in Energy=-5.521588D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.233426 3.058259 1.836055 2 17 0 -1.784767 -1.223933 -1.837043 3 17 0 1.042886 -0.021878 0.007462 4 17 0 -1.598232 1.850762 -0.007084 5 35 0 1.320953 3.146512 -1.962993 6 35 0 -1.873438 -1.314142 1.963235 7 13 0 -1.188456 -0.424689 -0.019912 8 13 0 0.633717 2.254429 0.020465 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 6.398305 0.000000 3 Cl 3.587101 3.583679 0.000000 4 Cl 3.587966 3.582917 3.237669 0.000000 5 Br 3.801080 5.363036 3.741485 3.745156 0.000000 6 Br 5.365321 3.802382 3.741650 3.738250 6.746617 7 Al 4.630448 2.072762 2.267575 2.312090 4.777675 8 Al 2.074164 4.625841 2.312825 2.268326 2.280836 6 7 8 6 Br 0.000000 7 Al 2.278859 0.000000 8 Al 4.774398 3.240312 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 17 0 -1.747907 -2.680659 0.009749 2 17 0 1.744481 2.680418 -0.009793 3 17 0 0.002134 0.005562 1.618744 4 17 0 0.001218 -0.004555 -1.618908 5 35 0 -3.277690 0.798985 0.002596 6 35 0 3.276818 -0.799525 -0.002436 7 13 0 1.496665 0.622889 0.029034 8 13 0 -1.494220 -0.622436 -0.029194 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6264826 0.2283262 0.1904621 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 827.1527107818 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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= 5.61D-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 -0.000751 0.000124 0.000035 Ang= -0.09 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=31230353. 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) = -2352.41579548 A.U. after 10 cycles NFock= 10 Conv=0.56D-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 17 0.001541615 0.002577081 0.005728632 2 17 -0.001759358 -0.002868165 -0.006130207 3 17 0.003339576 0.000004026 0.000064790 4 17 -0.003150238 0.000238472 -0.000015282 5 35 -0.000424255 -0.000052043 0.001019615 6 35 0.000221889 -0.000209597 -0.000635840 7 13 -0.001445275 0.002576618 0.007211230 8 13 0.001676047 -0.002266392 -0.007242938 ------------------------------------------------------------------- Cartesian Forces: Max 0.007242938 RMS 0.003127363 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006984414 RMS 0.001847455 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 7 DE= -8.25D-04 DEPred=-5.52D-04 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 8.19D-02 DXNew= 1.4699D+00 2.4570D-01 Trust test= 1.49D+00 RLast= 8.19D-02 DXMaxT set to 8.74D-01 ITU= 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.05627 0.10194 0.10366 0.10906 Eigenvalues --- 0.11375 0.12110 0.13467 0.13497 0.13517 Eigenvalues --- 0.14145 0.16797 0.17419 0.17633 0.24157 Eigenvalues --- 0.30412 0.35438 0.87109 RFO step: Lambda=-2.08762384D-04 EMin= 2.30001792D-03 Quartic linear search produced a step of 1.12691. Iteration 1 RMS(Cart)= 0.01341935 RMS(Int)= 0.00022665 Iteration 2 RMS(Cart)= 0.00023995 RMS(Int)= 0.00016748 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00016748 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.91960 0.00646 0.03162 0.00317 0.03479 3.95439 R2 3.91695 0.00698 0.03242 0.00367 0.03609 3.95304 R3 4.28509 0.00314 0.01972 0.02360 0.04332 4.32842 R4 4.37061 0.00018 -0.03459 0.00910 -0.02548 4.34513 R5 4.36922 0.00036 -0.04713 0.01783 -0.02931 4.33991 R6 4.28652 0.00294 0.02060 0.02051 0.04111 4.32762 R7 4.31016 -0.00103 -0.01625 0.00512 -0.01113 4.29903 R8 4.30642 -0.00054 -0.01345 0.00604 -0.00741 4.29901 A1 1.57161 -0.00052 -0.00963 0.00158 -0.00805 1.56357 A2 1.57161 -0.00052 -0.00688 0.00025 -0.00667 1.56495 A3 1.94139 -0.00061 -0.01195 -0.00429 -0.01644 1.92495 A4 1.91066 0.00024 0.00701 0.00035 0.00733 1.91799 A5 2.12461 -0.00033 0.00019 -0.00146 -0.00173 2.12288 A6 1.57030 0.00048 0.00982 -0.00228 0.00755 1.57785 A7 1.93329 -0.00017 -0.01003 0.00167 -0.00863 1.92466 A8 1.90289 0.00070 0.00936 0.00623 0.01553 1.91842 A9 1.91261 0.00011 0.00699 -0.00078 0.00615 1.91876 A10 1.94346 -0.00075 -0.01233 -0.00508 -0.01757 1.92589 A11 2.12059 -0.00009 0.00175 -0.00057 0.00071 2.12131 A12 1.56966 0.00057 0.00670 0.00046 0.00717 1.57682 A13 1.90366 0.00064 0.00992 0.00540 0.01526 1.91892 A14 1.93426 -0.00024 -0.00994 0.00120 -0.00899 1.92527 D1 1.93640 0.00035 0.00913 -0.00076 0.00809 1.94449 D2 0.00007 -0.00001 -0.00087 0.00045 -0.00043 -0.00036 D3 -1.92669 -0.00094 -0.01362 -0.00558 -0.01894 -1.94563 D4 1.96706 -0.00055 -0.00873 -0.00583 -0.01470 1.95236 D5 -0.00007 0.00001 0.00090 -0.00046 0.00044 0.00036 D6 -1.95610 -0.00003 0.00770 -0.00266 0.00510 -1.95100 D7 -1.96496 0.00045 0.00897 0.00496 0.01405 -1.95091 D8 -0.00007 0.00001 0.00090 -0.00046 0.00044 0.00036 D9 1.95505 0.00010 -0.00494 0.00134 -0.00365 1.95140 D10 -1.93841 -0.00026 -0.00949 0.00186 -0.00737 -1.94578 D11 0.00007 -0.00001 -0.00087 0.00045 -0.00043 -0.00036 D12 1.92754 0.00088 0.01122 0.00663 0.01759 1.94513 Item Value Threshold Converged? Maximum Force 0.006984 0.000450 NO RMS Force 0.001847 0.000300 NO Maximum Displacement 0.032461 0.001800 NO RMS Displacement 0.013436 0.001200 NO Predicted change in Energy=-4.229701D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.230788 3.064651 1.846106 2 17 0 -1.783299 -1.230634 -1.846964 3 17 0 1.053092 -0.024216 0.009120 4 17 0 -1.606164 1.852739 -0.008229 5 35 0 1.314418 3.148757 -1.964514 6 35 0 -1.868801 -1.317151 1.964609 7 13 0 -1.204839 -0.408502 -0.012471 8 13 0 0.650895 2.239675 0.012528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 6.416616 0.000000 3 Cl 3.598221 3.598000 0.000000 4 Cl 3.599386 3.594372 3.254981 0.000000 5 Br 3.812466 5.365513 3.745835 3.746533 0.000000 6 Br 5.368583 3.813513 3.746075 3.742895 6.746497 7 Al 4.631347 2.091861 2.290501 2.296581 4.776109 8 Al 2.092575 4.628829 2.299343 2.290079 2.274948 6 7 8 6 Br 0.000000 7 Al 2.274936 0.000000 8 Al 4.776034 3.233762 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 17 0 -1.747641 -2.691589 0.000990 2 17 0 1.744705 2.691391 -0.001573 3 17 0 0.000181 -0.000245 1.628560 4 17 0 0.001994 0.000231 -1.626420 5 35 0 -3.276695 0.800816 0.000165 6 35 0 3.276943 -0.800761 -0.000881 7 13 0 1.495771 0.614410 0.006277 8 13 0 -1.495445 -0.614280 -0.006385 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6219688 0.2281722 0.1902100 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 824.8300892575 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.57D-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 -0.000765 0.000075 0.000021 Ang= -0.09 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=31230353. 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) = -2352.41626529 A.U. after 10 cycles NFock= 10 Conv=0.58D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000063097 0.000066698 0.000308354 2 17 -0.000043060 -0.000221490 -0.000508780 3 17 0.000566781 0.000034229 0.000003739 4 17 -0.000697715 0.000408399 0.000013731 5 35 0.000086082 0.000251961 -0.000016547 6 35 -0.000115350 -0.000299696 0.000018435 7 13 -0.000725285 -0.000487339 0.000914097 8 13 0.000991645 0.000247240 -0.000733030 ------------------------------------------------------------------- Cartesian Forces: Max 0.000991645 RMS 0.000444647 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000854322 RMS 0.000351496 Search for a local minimum. Step number 8 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 7 8 DE= -4.70D-04 DEPred=-4.23D-04 R= 1.11D+00 TightC=F SS= 1.41D+00 RLast= 1.03D-01 DXNew= 1.4699D+00 3.0783D-01 Trust test= 1.11D+00 RLast= 1.03D-01 DXMaxT set to 8.74D-01 ITU= 1 1 1 1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.05249 0.09088 0.10196 0.10410 Eigenvalues --- 0.11175 0.12112 0.13593 0.13598 0.13603 Eigenvalues --- 0.13800 0.16713 0.17054 0.17574 0.24896 Eigenvalues --- 0.30409 0.35340 0.87103 RFO step: Lambda=-2.84831491D-05 EMin= 2.30003485D-03 Quartic linear search produced a step of 0.13697. Iteration 1 RMS(Cart)= 0.00472906 RMS(Int)= 0.00001792 Iteration 2 RMS(Cart)= 0.00000988 RMS(Int)= 0.00001629 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95439 0.00028 0.00477 -0.00119 0.00358 3.95797 R2 3.95304 0.00054 0.00494 -0.00094 0.00401 3.95705 R3 4.32842 0.00080 0.00593 0.00558 0.01151 4.33993 R4 4.34513 0.00024 -0.00349 0.00361 0.00012 4.34525 R5 4.33991 0.00066 -0.00401 0.00815 0.00414 4.34405 R6 4.32762 0.00085 0.00563 0.00562 0.01125 4.33887 R7 4.29903 0.00014 -0.00152 0.00180 0.00027 4.29930 R8 4.29901 0.00017 -0.00102 0.00168 0.00066 4.29967 A1 1.56357 0.00044 -0.00110 0.00264 0.00154 1.56511 A2 1.56495 0.00034 -0.00091 0.00159 0.00068 1.56563 A3 1.92495 -0.00018 -0.00225 -0.00170 -0.00397 1.92098 A4 1.91799 0.00008 0.00100 -0.00076 0.00023 1.91822 A5 2.12288 -0.00021 -0.00024 -0.00063 -0.00091 2.12197 A6 1.57785 -0.00043 0.00103 -0.00264 -0.00161 1.57624 A7 1.92466 0.00023 -0.00118 0.00224 0.00103 1.92570 A8 1.91842 0.00047 0.00213 0.00301 0.00512 1.92354 A9 1.91876 0.00001 0.00084 -0.00117 -0.00034 1.91842 A10 1.92589 -0.00025 -0.00241 -0.00209 -0.00451 1.92138 A11 2.12131 -0.00010 0.00010 -0.00023 -0.00018 2.12113 A12 1.57682 -0.00035 0.00098 -0.00159 -0.00061 1.57621 A13 1.91892 0.00043 0.00209 0.00272 0.00481 1.92373 A14 1.92527 0.00020 -0.00123 0.00203 0.00077 1.92604 D1 1.94449 -0.00012 0.00111 -0.00187 -0.00078 1.94371 D2 -0.00036 -0.00001 -0.00006 0.00027 0.00021 -0.00015 D3 -1.94563 -0.00038 -0.00259 -0.00225 -0.00482 -1.95045 D4 1.95236 -0.00040 -0.00201 -0.00332 -0.00535 1.94701 D5 0.00036 0.00001 0.00006 -0.00027 -0.00021 0.00015 D6 -1.95100 -0.00014 0.00070 -0.00223 -0.00153 -1.95253 D7 -1.95091 0.00036 0.00192 0.00271 0.00465 -1.94627 D8 0.00036 0.00001 0.00006 -0.00027 -0.00021 0.00015 D9 1.95140 0.00016 -0.00050 0.00155 0.00105 1.95244 D10 -1.94578 0.00016 -0.00101 0.00249 0.00150 -1.94428 D11 -0.00036 -0.00001 -0.00006 0.00027 0.00021 -0.00015 D12 1.94513 0.00035 0.00241 0.00288 0.00526 1.95039 Item Value Threshold Converged? Maximum Force 0.000854 0.000450 NO RMS Force 0.000351 0.000300 NO Maximum Displacement 0.012937 0.001800 NO RMS Displacement 0.004726 0.001200 NO Predicted change in Energy=-2.057618D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.230692 3.065970 1.845987 2 17 0 -1.783728 -1.233688 -1.846299 3 17 0 1.054266 -0.024251 0.008924 4 17 0 -1.607490 1.854827 -0.008646 5 35 0 1.318096 3.155349 -1.965999 6 35 0 -1.871868 -1.323997 1.966296 7 13 0 -1.209752 -0.409272 -0.009006 8 13 0 0.655872 2.240380 0.008929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 6.419250 0.000000 3 Cl 3.599360 3.599834 0.000000 4 Cl 3.600252 3.598188 3.258250 0.000000 5 Br 3.814035 5.375806 3.752304 3.752551 0.000000 6 Br 5.377003 3.814683 3.752720 3.751695 6.760425 7 Al 4.634013 2.093982 2.296593 2.298770 4.788148 8 Al 2.094469 4.632782 2.299407 2.296033 2.275093 6 7 8 6 Br 0.000000 7 Al 2.275288 0.000000 8 Al 4.788061 3.240606 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 17 0 -1.748923 -2.691641 0.000241 2 17 0 1.747796 2.691640 -0.000386 3 17 0 -0.000103 -0.000427 1.629469 4 17 0 0.000588 0.000442 -1.628780 5 35 0 -3.284118 0.799782 0.000146 6 35 0 3.284317 -0.799908 -0.000353 7 13 0 1.500359 0.612331 0.002361 8 13 0 -1.500056 -0.612012 -0.002516 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6219313 0.2272176 0.1895954 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 823.9222449515 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.61D-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 -0.000028 -0.000031 -0.000116 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=31230353. 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) = -2352.41629121 A.U. after 8 cycles NFock= 8 Conv=0.28D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000161168 -0.000160137 -0.000232559 2 17 0.000101648 0.000080563 0.000110809 3 17 -0.000152394 0.000204188 -0.000006570 4 17 0.000057076 -0.000101623 0.000012562 5 35 0.000030385 0.000095473 0.000081582 6 35 -0.000027288 -0.000087915 -0.000136416 7 13 -0.000275424 -0.000206310 0.000280798 8 13 0.000427166 0.000175760 -0.000110205 ------------------------------------------------------------------- Cartesian Forces: Max 0.000427166 RMS 0.000168333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000326641 RMS 0.000167677 Search for a local minimum. Step number 9 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -2.59D-05 DEPred=-2.06D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 2.25D-02 DXNew= 1.4699D+00 6.7560D-02 Trust test= 1.26D+00 RLast= 2.25D-02 DXMaxT set to 8.74D-01 ITU= 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00230 0.04175 0.07642 0.10361 0.10650 Eigenvalues --- 0.11344 0.12162 0.13570 0.13585 0.13600 Eigenvalues --- 0.14043 0.16721 0.17378 0.17568 0.24310 Eigenvalues --- 0.30448 0.36907 0.87051 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 RFO step: Lambda=-2.66810975D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.31840 -0.31840 Iteration 1 RMS(Cart)= 0.00285564 RMS(Int)= 0.00000375 Iteration 2 RMS(Cart)= 0.00000413 RMS(Int)= 0.00000219 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95797 -0.00031 0.00114 -0.00088 0.00026 3.95823 R2 3.95705 -0.00016 0.00128 -0.00071 0.00056 3.95762 R3 4.33993 0.00006 0.00367 -0.00036 0.00330 4.34324 R4 4.34525 -0.00008 0.00004 -0.00152 -0.00148 4.34377 R5 4.34405 0.00003 0.00132 -0.00129 0.00003 4.34408 R6 4.33887 0.00013 0.00358 0.00031 0.00389 4.34276 R7 4.29930 -0.00002 0.00009 -0.00099 -0.00090 4.29840 R8 4.29967 -0.00007 0.00021 -0.00120 -0.00099 4.29868 A1 1.56511 0.00033 0.00049 0.00132 0.00181 1.56692 A2 1.56563 0.00029 0.00022 0.00112 0.00133 1.56696 A3 1.92098 -0.00009 -0.00126 -0.00109 -0.00235 1.91863 A4 1.91822 0.00002 0.00007 -0.00052 -0.00045 1.91777 A5 2.12197 -0.00010 -0.00029 -0.00039 -0.00069 2.12128 A6 1.57624 -0.00031 -0.00051 -0.00117 -0.00168 1.57456 A7 1.92570 0.00017 0.00033 0.00129 0.00161 1.92731 A8 1.92354 0.00025 0.00163 0.00170 0.00333 1.92687 A9 1.91842 0.00000 -0.00011 -0.00056 -0.00068 1.91774 A10 1.92138 -0.00011 -0.00144 -0.00123 -0.00267 1.91871 A11 2.12113 -0.00005 -0.00006 -0.00014 -0.00021 2.12092 A12 1.57621 -0.00030 -0.00020 -0.00127 -0.00147 1.57474 A13 1.92373 0.00025 0.00153 0.00170 0.00323 1.92696 A14 1.92604 0.00016 0.00024 0.00121 0.00145 1.92750 D1 1.94371 -0.00012 -0.00025 -0.00110 -0.00135 1.94237 D2 -0.00015 0.00000 0.00007 0.00008 0.00015 0.00000 D3 -1.95045 -0.00018 -0.00154 -0.00147 -0.00301 -1.95346 D4 1.94701 -0.00024 -0.00170 -0.00198 -0.00368 1.94333 D5 0.00015 0.00000 -0.00007 -0.00008 -0.00015 0.00000 D6 -1.95253 -0.00008 -0.00049 -0.00114 -0.00163 -1.95415 D7 -1.94627 0.00021 0.00148 0.00162 0.00310 -1.94317 D8 0.00015 0.00000 -0.00007 -0.00008 -0.00015 0.00000 D9 1.95244 0.00010 0.00033 0.00110 0.00143 1.95387 D10 -1.94428 0.00013 0.00048 0.00137 0.00184 -1.94243 D11 -0.00015 0.00000 0.00007 0.00008 0.00015 0.00000 D12 1.95039 0.00017 0.00168 0.00159 0.00327 1.95366 Item Value Threshold Converged? Maximum Force 0.000327 0.000450 YES RMS Force 0.000168 0.000300 YES Maximum Displacement 0.007800 0.001800 NO RMS Displacement 0.002854 0.001200 NO Predicted change in Energy=-4.351511D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.230027 3.065719 1.844796 2 17 0 -1.783421 -1.234361 -1.844719 3 17 0 1.053529 -0.023447 0.008706 4 17 0 -1.607004 1.854806 -0.008804 5 35 0 1.320620 3.159477 -1.966488 6 35 0 -1.873968 -1.328028 1.966803 7 13 0 -1.212057 -0.409797 -0.006336 8 13 0 0.658362 2.240951 0.006228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 6.417481 0.000000 3 Cl 3.597961 3.598580 0.000000 4 Cl 3.598734 3.597869 3.256775 0.000000 5 Br 3.813513 5.381051 3.755494 3.755752 0.000000 6 Br 5.380955 3.813747 3.755837 3.755626 6.768594 7 Al 4.633538 2.094280 2.298342 2.298786 4.795453 8 Al 2.094606 4.633153 2.298622 2.298091 2.274617 6 7 8 6 Br 0.000000 7 Al 2.274764 0.000000 8 Al 4.795223 3.244240 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 17 0 -1.748672 -2.690381 -0.000062 2 17 0 1.748640 2.690406 0.000102 3 17 0 -0.000219 -0.000319 1.628374 4 17 0 0.000164 0.000524 -1.628401 5 35 0 -3.288786 0.798306 0.000104 6 35 0 3.288748 -0.798538 -0.000077 7 13 0 1.502991 0.610583 0.000635 8 13 0 -1.502777 -0.610259 -0.000724 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6227802 0.2267026 0.1892913 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 823.7943257869 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.62D-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 0.000002 -0.000008 -0.000152 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=31230353. 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) = -2352.41629696 A.U. after 7 cycles NFock= 7 Conv=0.65D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000115856 -0.000137156 -0.000254369 2 17 0.000083457 0.000095834 0.000174558 3 17 -0.000177186 0.000101128 -0.000007821 4 17 0.000149341 -0.000121578 0.000007193 5 35 0.000030589 0.000060922 0.000001217 6 35 -0.000023933 -0.000047503 -0.000042261 7 13 -0.000050606 -0.000022658 -0.000021758 8 13 0.000104194 0.000071013 0.000143241 ------------------------------------------------------------------- Cartesian Forces: Max 0.000254369 RMS 0.000106381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000310635 RMS 0.000095781 Search for a local minimum. Step number 10 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -5.75D-06 DEPred=-4.35D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.16D-02 DXNew= 1.4699D+00 3.4658D-02 Trust test= 1.32D+00 RLast= 1.16D-02 DXMaxT set to 8.74D-01 ITU= 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00230 0.03741 0.06722 0.10409 0.10777 Eigenvalues --- 0.11729 0.12127 0.13540 0.13565 0.13593 Eigenvalues --- 0.14096 0.16734 0.17310 0.17562 0.21059 Eigenvalues --- 0.30433 0.35909 0.86958 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 RFO step: Lambda=-8.15448798D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.95093 -1.23261 0.28169 Iteration 1 RMS(Cart)= 0.00188659 RMS(Int)= 0.00000160 Iteration 2 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000119 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95823 -0.00031 -0.00076 -0.00045 -0.00121 3.95702 R2 3.95762 -0.00022 -0.00059 -0.00037 -0.00096 3.95665 R3 4.34324 -0.00008 -0.00010 -0.00026 -0.00036 4.34287 R4 4.34377 -0.00007 -0.00144 0.00068 -0.00076 4.34301 R5 4.34408 -0.00008 -0.00114 0.00042 -0.00072 4.34336 R6 4.34276 -0.00006 0.00053 -0.00044 0.00009 4.34285 R7 4.29840 0.00003 -0.00093 0.00086 -0.00008 4.29833 R8 4.29868 -0.00001 -0.00113 0.00078 -0.00035 4.29833 A1 1.56692 0.00013 0.00129 -0.00003 0.00126 1.56818 A2 1.56696 0.00013 0.00108 0.00007 0.00114 1.56810 A3 1.91863 -0.00004 -0.00112 -0.00006 -0.00118 1.91745 A4 1.91777 0.00000 -0.00050 -0.00014 -0.00064 1.91713 A5 2.12128 -0.00004 -0.00040 -0.00014 -0.00054 2.12075 A6 1.57456 -0.00012 -0.00115 -0.00001 -0.00115 1.57341 A7 1.92731 0.00008 0.00124 0.00028 0.00153 1.92884 A8 1.92687 0.00010 0.00172 0.00011 0.00183 1.92870 A9 1.91774 0.00000 -0.00055 -0.00010 -0.00065 1.91709 A10 1.91871 -0.00005 -0.00127 -0.00005 -0.00132 1.91740 A11 2.12092 -0.00003 -0.00014 -0.00013 -0.00027 2.12065 A12 1.57474 -0.00013 -0.00122 -0.00003 -0.00125 1.57349 A13 1.92696 0.00011 0.00172 0.00010 0.00183 1.92879 A14 1.92750 0.00007 0.00117 0.00024 0.00141 1.92891 D1 1.94237 -0.00005 -0.00106 -0.00024 -0.00130 1.94106 D2 0.00000 0.00000 0.00008 -0.00008 0.00001 0.00000 D3 -1.95346 -0.00008 -0.00150 -0.00024 -0.00174 -1.95520 D4 1.94333 -0.00010 -0.00200 0.00000 -0.00200 1.94133 D5 0.00000 0.00000 -0.00008 0.00008 -0.00001 0.00000 D6 -1.95415 -0.00004 -0.00112 -0.00019 -0.00130 -1.95546 D7 -1.94317 0.00009 0.00164 0.00016 0.00180 -1.94136 D8 0.00000 0.00000 -0.00008 0.00008 -0.00001 0.00000 D9 1.95387 0.00005 0.00106 0.00039 0.00146 1.95533 D10 -1.94243 0.00006 0.00133 0.00005 0.00138 -1.94105 D11 0.00000 0.00000 0.00008 -0.00008 0.00001 0.00000 D12 1.95366 0.00007 0.00163 0.00006 0.00169 1.95535 Item Value Threshold Converged? Maximum Force 0.000311 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.004759 0.001800 NO RMS Displacement 0.001886 0.001200 NO Predicted change in Energy=-1.190567D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.229350 3.065111 1.843386 2 17 0 -1.782857 -1.233885 -1.843216 3 17 0 1.052483 -0.022881 0.008628 4 17 0 -1.606024 1.854295 -0.008681 5 35 0 1.322267 3.161995 -1.966888 6 35 0 -1.875610 -1.330544 1.967005 7 13 0 -1.212752 -0.410212 -0.004624 8 13 0 0.659232 2.241441 0.004575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 6.414498 0.000000 3 Cl 3.596291 3.596527 0.000000 4 Cl 3.596606 3.596337 3.254496 0.000000 5 Br 3.812638 5.383386 3.757510 3.757598 0.000000 6 Br 5.383107 3.812575 3.757520 3.757554 6.773835 7 Al 4.632156 2.093770 2.298149 2.298406 4.799736 8 Al 2.093966 4.632064 2.298220 2.298139 2.274577 6 7 8 6 Br 0.000000 7 Al 2.274580 0.000000 8 Al 4.799545 3.245870 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 17 0 -1.747885 -2.689080 -0.000027 2 17 0 1.748059 2.689038 0.000056 3 17 0 -0.000054 -0.000112 1.627194 4 17 0 0.000021 0.000227 -1.627302 5 35 0 -3.291863 0.796941 0.000055 6 35 0 3.291759 -0.797037 -0.000022 7 13 0 1.504212 0.609516 0.000225 8 13 0 -1.504115 -0.609352 -0.000209 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6236895 0.2264042 0.1891302 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 823.9231998370 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.62D-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 0.000036 -0.000008 -0.000174 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=31230353. 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) = -2352.41629855 A.U. after 7 cycles NFock= 7 Conv=0.48D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000021273 -0.000022168 -0.000057906 2 17 0.000005540 -0.000000886 0.000006280 3 17 -0.000005470 -0.000004900 -0.000004523 4 17 0.000013441 -0.000018604 0.000001164 5 35 0.000008228 0.000015556 -0.000003623 6 35 -0.000008853 -0.000016680 0.000001010 7 13 0.000020626 0.000067887 -0.000004816 8 13 -0.000012238 -0.000020204 0.000062414 ------------------------------------------------------------------- Cartesian Forces: Max 0.000067887 RMS 0.000025134 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000067112 RMS 0.000017761 Search for a local minimum. Step number 11 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 DE= -1.59D-06 DEPred=-1.19D-06 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 6.74D-03 DXNew= 1.4699D+00 2.0224D-02 Trust test= 1.34D+00 RLast= 6.74D-03 DXMaxT set to 8.74D-01 ITU= 1 1 1 1 1 1 1 0 0 1 0 Eigenvalues --- 0.00230 0.03647 0.06804 0.09498 0.10438 Eigenvalues --- 0.11236 0.12200 0.13517 0.13539 0.13586 Eigenvalues --- 0.13857 0.16741 0.17391 0.17583 0.20650 Eigenvalues --- 0.30372 0.33888 0.86824 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 RFO step: Lambda=-2.24732999D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09623 -0.13533 0.03679 0.00231 Iteration 1 RMS(Cart)= 0.00016040 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95702 -0.00007 -0.00013 -0.00001 -0.00015 3.95688 R2 3.95665 -0.00001 -0.00012 0.00006 -0.00006 3.95659 R3 4.34287 -0.00002 -0.00019 0.00003 -0.00016 4.34271 R4 4.34301 -0.00001 -0.00002 -0.00011 -0.00013 4.34288 R5 4.34336 -0.00003 -0.00008 -0.00028 -0.00036 4.34300 R6 4.34285 -0.00002 -0.00017 0.00000 -0.00016 4.34269 R7 4.29833 0.00001 0.00003 -0.00001 0.00002 4.29834 R8 4.29833 0.00001 0.00000 0.00000 0.00000 4.29834 A1 1.56818 -0.00002 0.00005 -0.00015 -0.00010 1.56808 A2 1.56810 -0.00002 0.00006 -0.00010 -0.00005 1.56806 A3 1.91745 -0.00001 -0.00001 -0.00012 -0.00013 1.91732 A4 1.91713 0.00000 -0.00004 0.00004 0.00000 1.91712 A5 2.12075 -0.00002 -0.00002 -0.00013 -0.00015 2.12059 A6 1.57341 0.00002 -0.00004 0.00014 0.00010 1.57351 A7 1.92884 0.00000 0.00008 0.00002 0.00010 1.92894 A8 1.92870 0.00001 0.00003 0.00013 0.00017 1.92887 A9 1.91709 0.00000 -0.00004 0.00005 0.00001 1.91710 A10 1.91740 -0.00001 -0.00001 -0.00011 -0.00012 1.91728 A11 2.12065 -0.00001 -0.00002 -0.00010 -0.00012 2.12053 A12 1.57349 0.00002 -0.00006 0.00011 0.00005 1.57354 A13 1.92879 0.00001 0.00004 0.00011 0.00015 1.92894 A14 1.92891 0.00000 0.00008 0.00001 0.00008 1.92899 D1 1.94106 0.00001 -0.00007 0.00008 0.00001 1.94107 D2 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 D3 -1.95520 -0.00002 -0.00004 -0.00020 -0.00024 -1.95545 D4 1.94133 0.00000 -0.00004 -0.00006 -0.00010 1.94123 D5 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 D6 -1.95546 -0.00001 -0.00006 -0.00007 -0.00012 -1.95558 D7 -1.94136 0.00000 0.00004 0.00007 0.00011 -1.94125 D8 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 D9 1.95533 0.00001 0.00008 0.00010 0.00018 1.95551 D10 -1.94105 -0.00001 0.00006 -0.00008 -0.00002 -1.94107 D11 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 D12 1.95535 0.00002 0.00002 0.00016 0.00018 1.95553 Item Value Threshold Converged? Maximum Force 0.000067 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.000351 0.001800 YES RMS Displacement 0.000160 0.001200 YES Predicted change in Energy=-2.737577D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,8) 2.094 -DE/DX = -0.0001 ! ! R2 R(2,7) 2.0938 -DE/DX = 0.0 ! ! R3 R(3,7) 2.2981 -DE/DX = 0.0 ! ! R4 R(3,8) 2.2982 -DE/DX = 0.0 ! ! R5 R(4,7) 2.2984 -DE/DX = 0.0 ! ! R6 R(4,8) 2.2981 -DE/DX = 0.0 ! ! R7 R(5,8) 2.2746 -DE/DX = 0.0 ! ! R8 R(6,7) 2.2746 -DE/DX = 0.0 ! ! A1 A(7,3,8) 89.8501 -DE/DX = 0.0 ! ! A2 A(7,4,8) 89.8457 -DE/DX = 0.0 ! ! A3 A(2,7,3) 109.8618 -DE/DX = 0.0 ! ! A4 A(2,7,4) 109.8434 -DE/DX = 0.0 ! ! A5 A(2,7,6) 121.5098 -DE/DX = 0.0 ! ! A6 A(3,7,4) 90.1496 -DE/DX = 0.0 ! ! A7 A(3,7,6) 110.5144 -DE/DX = 0.0 ! ! A8 A(4,7,6) 110.5066 -DE/DX = 0.0 ! ! A9 A(1,8,3) 109.8413 -DE/DX = 0.0 ! ! A10 A(1,8,4) 109.8587 -DE/DX = 0.0 ! ! A11 A(1,8,5) 121.5043 -DE/DX = 0.0 ! ! A12 A(3,8,4) 90.1545 -DE/DX = 0.0 ! ! A13 A(3,8,5) 110.5115 -DE/DX = 0.0 ! ! A14 A(4,8,5) 110.5183 -DE/DX = 0.0 ! ! D1 D(8,3,7,2) 111.2148 -DE/DX = 0.0 ! ! D2 D(8,3,7,4) 0.0001 -DE/DX = 0.0 ! ! D3 D(8,3,7,6) -112.025 -DE/DX = 0.0 ! ! D4 D(7,3,8,1) 111.23 -DE/DX = 0.0 ! ! D5 D(7,3,8,4) -0.0001 -DE/DX = 0.0 ! ! D6 D(7,3,8,5) -112.0394 -DE/DX = 0.0 ! ! D7 D(8,4,7,2) -111.2319 -DE/DX = 0.0 ! ! D8 D(8,4,7,3) -0.0001 -DE/DX = 0.0 ! ! D9 D(8,4,7,6) 112.0322 -DE/DX = 0.0 ! ! D10 D(7,4,8,1) -111.2138 -DE/DX = 0.0 ! ! D11 D(7,4,8,3) 0.0001 -DE/DX = 0.0 ! ! D12 D(7,4,8,5) 112.0331 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.229350 3.065111 1.843386 2 17 0 -1.782857 -1.233885 -1.843216 3 17 0 1.052483 -0.022881 0.008628 4 17 0 -1.606024 1.854295 -0.008681 5 35 0 1.322267 3.161995 -1.966888 6 35 0 -1.875610 -1.330544 1.967005 7 13 0 -1.212752 -0.410212 -0.004624 8 13 0 0.659232 2.241441 0.004575 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 6.414498 0.000000 3 Cl 3.596291 3.596527 0.000000 4 Cl 3.596606 3.596337 3.254496 0.000000 5 Br 3.812638 5.383386 3.757510 3.757598 0.000000 6 Br 5.383107 3.812575 3.757520 3.757554 6.773835 7 Al 4.632156 2.093770 2.298149 2.298406 4.799736 8 Al 2.093966 4.632064 2.298220 2.298139 2.274577 6 7 8 6 Br 0.000000 7 Al 2.274580 0.000000 8 Al 4.799545 3.245870 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 17 0 -1.747885 -2.689080 -0.000027 2 17 0 1.748059 2.689038 0.000056 3 17 0 -0.000054 -0.000112 1.627194 4 17 0 0.000021 0.000227 -1.627302 5 35 0 -3.291863 0.796941 0.000055 6 35 0 3.291759 -0.797037 -0.000022 7 13 0 1.504212 0.609516 0.000225 8 13 0 -1.504115 -0.609352 -0.000209 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6236895 0.2264042 0.1891302 ********************************************************************** 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 -- -101.59182-101.59179-101.53723-101.53720 -56.16348 Alpha occ. eigenvalues -- -56.16346 -9.52754 -9.52749 -9.47100 -9.47096 Alpha occ. eigenvalues -- -7.28552 -7.28550 -7.28464 -7.28462 -7.28121 Alpha occ. eigenvalues -- -7.28117 -7.23062 -7.23059 -7.22596 -7.22592 Alpha occ. eigenvalues -- -7.22574 -7.22571 -4.25132 -4.25130 -2.80531 Alpha occ. eigenvalues -- -2.80530 -2.80452 -2.80448 -2.80281 -2.80279 Alpha occ. eigenvalues -- -0.91064 -0.88774 -0.83727 -0.83553 -0.78032 Alpha occ. eigenvalues -- -0.77931 -0.51122 -0.50843 -0.46391 -0.43349 Alpha occ. eigenvalues -- -0.42997 -0.41232 -0.40892 -0.40139 -0.38860 Alpha occ. eigenvalues -- -0.37179 -0.35663 -0.35272 -0.34932 -0.34824 Alpha occ. eigenvalues -- -0.32585 -0.32054 -0.32037 -0.31846 Alpha virt. eigenvalues -- -0.06388 -0.04770 -0.03209 0.01404 0.01973 Alpha virt. eigenvalues -- 0.02803 0.03037 0.05056 0.08428 0.11546 Alpha virt. eigenvalues -- 0.13241 0.14618 0.15183 0.16960 0.18324 Alpha virt. eigenvalues -- 0.19615 0.27905 0.32943 0.33018 0.33248 Alpha virt. eigenvalues -- 0.33676 0.35196 0.37258 0.37426 0.37832 Alpha virt. eigenvalues -- 0.41236 0.43372 0.44138 0.47424 0.47872 Alpha virt. eigenvalues -- 0.49369 0.52524 0.53263 0.53312 0.53586 Alpha virt. eigenvalues -- 0.54346 0.55207 0.55375 0.58852 0.61790 Alpha virt. eigenvalues -- 0.61938 0.63471 0.63955 0.64568 0.64673 Alpha virt. eigenvalues -- 0.67042 0.68879 0.74318 0.79838 0.80542 Alpha virt. eigenvalues -- 0.81854 0.84459 0.84683 0.84806 0.85500 Alpha virt. eigenvalues -- 0.85654 0.86736 0.89812 0.95092 0.95464 Alpha virt. eigenvalues -- 0.96893 0.97991 1.05157 1.06557 1.09196 Alpha virt. eigenvalues -- 1.14459 1.25519 1.25840 19.29806 19.41003 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.823294 -0.000003 -0.018508 -0.018496 -0.017316 0.000001 2 Cl -0.000003 16.823081 -0.018496 -0.018505 0.000001 -0.017316 3 Cl -0.018508 -0.018496 16.883919 -0.050054 -0.018012 -0.018012 4 Cl -0.018496 -0.018505 -0.050054 16.884024 -0.018009 -0.018011 5 Br -0.017316 0.000001 -0.018012 -0.018009 6.756359 -0.000003 6 Br 0.000001 -0.017316 -0.018012 -0.018011 -0.000003 6.756356 7 Al -0.004644 0.419838 0.199185 0.199088 -0.001663 0.448362 8 Al 0.419778 -0.004643 0.199128 0.199191 0.448363 -0.001662 7 8 1 Cl -0.004644 0.419778 2 Cl 0.419838 -0.004643 3 Cl 0.199185 0.199128 4 Cl 0.199088 0.199191 5 Br -0.001663 0.448363 6 Br 0.448362 -0.001662 7 Al 11.290858 -0.043951 8 Al -0.043951 11.290845 Mulliken charges: 1 1 Cl -0.184107 2 Cl -0.183956 3 Cl -0.159150 4 Cl -0.159229 5 Br -0.149720 6 Br -0.149715 7 Al 0.492927 8 Al 0.492951 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.184107 2 Cl -0.183956 3 Cl -0.159150 4 Cl -0.159229 5 Br -0.149720 6 Br -0.149715 7 Al 0.492927 8 Al 0.492951 Electronic spatial extent (au): = 2637.1465 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0011 Y= 0.0016 Z= 0.0004 Tot= 0.0020 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.9558 YY= -114.5749 ZZ= -102.9086 XY= -0.3440 XZ= 0.0019 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4761 YY= -3.0951 ZZ= 8.5712 XY= -0.3440 XZ= 0.0019 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0039 YYY= 0.0092 ZZZ= 0.0030 XYY= 0.0064 XXY= 0.0039 XXZ= 0.0002 XZZ= 0.0002 YZZ= 0.0002 YYZ= 0.0004 XYZ= -0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3051.7970 YYYY= -1434.3959 ZZZZ= -521.3879 XXXY= -194.2202 XXXZ= -0.0130 YYYX= -216.2738 YYYZ= -0.0057 ZZZX= -0.0076 ZZZY= 0.0004 XXYY= -743.5845 XXZZ= -568.9566 YYZZ= -325.8076 XXYZ= 0.0049 YYXZ= -0.0086 ZZXY= -54.2248 N-N= 8.239231998370D+02 E-N=-7.231274477354D+03 KE= 2.329923921638D+03 1\1\GINC-CX1-30-6-1\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\15-Oct-2013\ 0\\# opt b3lyp/gen geom=connectivity pseudo=read gfinput\\Al2Cl4Br2 A Optimisation\\0,1\Cl,1.2293495263,3.0651107308,1.8433864036\Cl,-1.7828 570109,-1.2338848301,-1.8432157053\Cl,1.052482965,-0.0228806457,0.0086 27742\Cl,-1.6060241439,1.8542947158,-0.0086811242\Br,1.3222669042,3.16 19951307,-1.9668878848\Br,-1.8756100558,-1.3305441442,1.9670050024\Al, -1.2127518104,-0.4102123975,-0.0046242533\Al,0.6592321555,2.2414409102 ,0.0045748496\\Version=ES64L-G09RevD.01\State=1-A\HF=-2352.4162985\RMS D=4.767e-09\RMSF=2.513e-05\Dipole=-0.0002413,-0.0006038,-0.0004435\Qua drupole=2.9165514,-0.5464917,-2.3700597,-4.8896441,0.2842458,0.3230402 \PG=C01 [X(Al2Br2Cl4)]\\@ CHINESE FORTUNE COOKIE OF JAN 1 1967 SAY.... ALL THINGS ARE DIFFICULT BEFORE THEY ARE EASY. WE LEARN SO LITTLE AND FORGET SO MUCH. YOU WILL OVERCOME OBSTACLES TO ACHIEVE SUCCESS. AH SO. Job cpu time: 0 days 0 hours 8 minutes 27.4 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 15 09:02:00 2013.