Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/72798/Gau-23547.inp -scrdir=/home/scan-user-1/run/72798/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 23548. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 25-Feb-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3908956.cx1b/rwf ----------------------------------------------------- # opt b3lyp/gen geom=connectivity gfinput pseudo=read ----------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------- AlBr2Cl4 Optimisation GEN ------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: Al 1.73369 0. -0.00012 Al -1.73369 0. 0.00012 Cl 2.75262 -1.82875 -0.00031 Cl -2.75262 -1.82875 -0.00006 Br -2.89695 2.0878 0.00034 Br 2.89695 2.0878 0.00008 Cl -0.00009 0.00018 -1.78634 Cl 0.00009 -0.00018 1.78634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.0935 estimate D2E/DX2 ! ! R2 R(1,6) 2.39 estimate D2E/DX2 ! ! R3 R(1,7) 2.4893 estimate D2E/DX2 ! ! R4 R(1,8) 2.4893 estimate D2E/DX2 ! ! R5 R(2,4) 2.0935 estimate D2E/DX2 ! ! R6 R(2,5) 2.39 estimate D2E/DX2 ! ! R7 R(2,7) 2.4893 estimate D2E/DX2 ! ! R8 R(2,8) 2.4893 estimate D2E/DX2 ! ! A1 A(3,1,6) 121.7492 estimate D2E/DX2 ! ! A2 A(3,1,7) 109.8158 estimate D2E/DX2 ! ! A3 A(3,1,8) 109.8135 estimate D2E/DX2 ! ! A4 A(6,1,7) 109.8158 estimate D2E/DX2 ! ! A5 A(6,1,8) 109.8135 estimate D2E/DX2 ! ! A6 A(7,1,8) 91.7139 estimate D2E/DX2 ! ! A7 A(4,2,5) 121.7492 estimate D2E/DX2 ! ! A8 A(4,2,7) 109.8135 estimate D2E/DX2 ! ! A9 A(4,2,8) 109.8159 estimate D2E/DX2 ! ! A10 A(5,2,7) 109.8136 estimate D2E/DX2 ! ! A11 A(5,2,8) 109.8158 estimate D2E/DX2 ! ! A12 A(7,2,8) 91.7139 estimate D2E/DX2 ! ! A13 A(1,7,2) 88.2861 estimate D2E/DX2 ! ! A14 A(1,8,2) 88.2861 estimate D2E/DX2 ! ! D1 D(3,1,7,2) 111.792 estimate D2E/DX2 ! ! D2 D(6,1,7,2) -111.7918 estimate D2E/DX2 ! ! D3 D(8,1,7,2) 0.0001 estimate D2E/DX2 ! ! D4 D(3,1,8,2) -111.7941 estimate D2E/DX2 ! ! D5 D(6,1,8,2) 111.7939 estimate D2E/DX2 ! ! D6 D(7,1,8,2) -0.0001 estimate D2E/DX2 ! ! D7 D(4,2,7,1) -111.7941 estimate D2E/DX2 ! ! D8 D(5,2,7,1) 111.7939 estimate D2E/DX2 ! ! D9 D(8,2,7,1) -0.0001 estimate D2E/DX2 ! ! D10 D(4,2,8,1) 111.792 estimate D2E/DX2 ! ! D11 D(5,2,8,1) -111.7919 estimate D2E/DX2 ! ! D12 D(7,2,8,1) 0.0001 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.733685 0.000000 -0.000122 2 13 0 -1.733685 0.000000 0.000122 3 17 0 2.752620 -1.828752 -0.000312 4 17 0 -2.752620 -1.828753 -0.000058 5 35 0 -2.896949 2.087802 0.000340 6 35 0 2.896949 2.087802 0.000082 7 17 0 -0.000088 0.000178 -1.786335 8 17 0 0.000088 -0.000182 1.786335 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.467370 0.000000 3 Cl 2.093457 4.844715 0.000000 4 Cl 4.844716 2.093458 5.505240 0.000000 5 Br 5.079536 2.390000 6.874375 3.919213 0.000000 6 Br 2.390000 5.079536 3.919212 6.874375 5.793898 7 Cl 2.489282 2.489335 3.756629 3.756622 3.992767 8 Cl 2.489335 2.489282 3.756622 3.756631 3.992778 6 7 8 6 Br 0.000000 7 Cl 3.992779 0.000000 8 Cl 3.992766 3.572670 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.733685 0.512003 0.000174 2 13 0 -1.733685 0.512003 -0.000070 3 17 0 2.752620 2.340755 0.000364 4 17 0 -2.752620 2.340756 0.000110 5 35 0 -2.896949 -1.575799 -0.000288 6 35 0 2.896949 -1.575799 -0.000031 7 17 0 -0.000088 0.511825 1.786387 8 17 0 0.000088 0.512185 -1.786283 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4909182 0.2256264 0.1790215 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 6 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 7 17 No pseudopotential on this center. 8 17 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 6 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 784.4192512554 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 692 LenP2D= 4097. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=37524096. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.39189762 A.U. after 12 cycles Convg = 0.6784D-08 -V/T = 2.0099 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.58497-101.58495-101.54849-101.54848 -56.18406 Alpha occ. eigenvalues -- -56.18404 -9.51678 -9.51673 -9.48201 -9.48198 Alpha occ. eigenvalues -- -7.27490 -7.27489 -7.27461 -7.27460 -7.27057 Alpha occ. eigenvalues -- -7.27054 -7.24183 -7.24183 -7.23686 -7.23686 Alpha occ. eigenvalues -- -7.23667 -7.23666 -4.26725 -4.26724 -2.82144 Alpha occ. eigenvalues -- -2.82144 -2.82057 -2.82057 -2.81872 -2.81871 Alpha occ. eigenvalues -- -0.87807 -0.86517 -0.84643 -0.84482 -0.77211 Alpha occ. eigenvalues -- -0.77176 -0.48911 -0.48883 -0.43510 -0.43004 Alpha occ. eigenvalues -- -0.41240 -0.40809 -0.40016 -0.38430 -0.38428 Alpha occ. eigenvalues -- -0.36921 -0.36102 -0.35862 -0.35798 -0.35538 Alpha occ. eigenvalues -- -0.31918 -0.31839 -0.31679 -0.31656 Alpha virt. eigenvalues -- -0.10481 -0.09435 -0.04809 -0.00767 -0.00097 Alpha virt. eigenvalues -- 0.00320 0.01052 0.03928 0.08398 0.11923 Alpha virt. eigenvalues -- 0.12628 0.14573 0.14824 0.17195 0.17655 Alpha virt. eigenvalues -- 0.20783 0.29884 0.31707 0.32670 0.32829 Alpha virt. eigenvalues -- 0.34707 0.36725 0.36746 0.38873 0.39056 Alpha virt. eigenvalues -- 0.42363 0.42972 0.44542 0.47927 0.47969 Alpha virt. eigenvalues -- 0.49363 0.50482 0.51265 0.52650 0.52810 Alpha virt. eigenvalues -- 0.52882 0.53822 0.58167 0.59128 0.59820 Alpha virt. eigenvalues -- 0.60458 0.61842 0.62698 0.62956 0.63330 Alpha virt. eigenvalues -- 0.63735 0.68811 0.74214 0.80456 0.81109 Alpha virt. eigenvalues -- 0.81667 0.83265 0.84354 0.84480 0.84515 Alpha virt. eigenvalues -- 0.84621 0.84967 0.86060 0.93421 0.93505 Alpha virt. eigenvalues -- 0.94525 0.94664 1.00089 1.01202 1.01725 Alpha virt. eigenvalues -- 1.04504 1.23625 1.24034 18.95479 19.29968 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.260345 -0.032260 0.406790 -0.002764 -0.002305 0.402732 2 Al -0.032260 11.260345 -0.002764 0.406790 0.402732 -0.002305 3 Cl 0.406790 -0.002764 16.803995 0.000013 -0.000001 -0.014340 4 Cl -0.002764 0.406790 0.000013 16.803996 -0.014340 -0.000001 5 Br -0.002305 0.402732 -0.000001 -0.014340 6.824905 0.000007 6 Br 0.402732 -0.002305 -0.014340 -0.000001 0.000007 6.824905 7 Cl 0.163595 0.163578 -0.013612 -0.013612 -0.012142 -0.012142 8 Cl 0.163578 0.163595 -0.013612 -0.013612 -0.012142 -0.012142 7 8 1 Al 0.163595 0.163578 2 Al 0.163578 0.163595 3 Cl -0.013612 -0.013612 4 Cl -0.013612 -0.013612 5 Br -0.012142 -0.012142 6 Br -0.012142 -0.012142 7 Cl 17.038996 -0.027555 8 Cl -0.027555 17.038996 Mulliken atomic charges: 1 1 Al 0.640289 2 Al 0.640290 3 Cl -0.166470 4 Cl -0.166470 5 Br -0.186715 6 Br -0.186715 7 Cl -0.287105 8 Cl -0.287105 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.640289 2 Al 0.640290 3 Cl -0.166470 4 Cl -0.166470 5 Br -0.186715 6 Br -0.186715 7 Cl -0.287105 8 Cl -0.287105 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 3101.4813 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.9534 Z= 0.0001 Tot= 0.9534 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.7612 YY= -114.2899 ZZ= -106.0346 XY= 0.0000 XZ= 0.0000 YZ= -0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7326 YY= -2.2614 ZZ= 5.9940 XY= 0.0000 XZ= 0.0000 YZ= -0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -116.1726 ZZZ= -0.0106 XYY= 0.0000 XXY= -32.7379 XXZ= -0.0033 XZZ= 0.0000 YZZ= -34.9399 YYZ= -0.0047 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3408.0617 YYYY= -1499.1838 ZZZZ= -619.2983 XXXY= 0.0002 XXXZ= -0.0706 YYYX= 0.0001 YYYZ= -0.0423 ZZZX= -0.0622 ZZZY= -0.0469 XXYY= -824.5889 XXZZ= -638.3057 YYZZ= -360.7304 XXYZ= -0.0189 YYXZ= -0.0236 ZZXY= 0.0000 N-N= 7.844192512554D+02 E-N=-7.151597351095D+03 KE= 2.329241235148D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 692 LenP2D= 4097. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.011394314 0.019310824 0.000003331 2 13 0.011394201 0.019310587 0.000000580 3 17 -0.002384698 0.002346893 -0.000000108 4 17 0.002384826 0.002347141 0.000000581 5 35 0.013258710 -0.021849339 -0.000001987 6 35 -0.013258714 -0.021849330 -0.000002435 7 17 0.000003111 0.000188161 0.034577001 8 17 -0.000003123 0.000195062 -0.034576964 ------------------------------------------------------------------- Cartesian Forces: Max 0.034577001 RMS 0.014031867 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025539947 RMS 0.009929343 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 0.08882 0.08882 0.09465 0.09466 Eigenvalues --- 0.09861 0.10642 0.10685 0.13899 0.13899 Eigenvalues --- 0.13899 0.13899 0.16011 0.16484 0.17421 Eigenvalues --- 0.25000 0.25763 0.25763 RFO step: Lambda=-2.74299927D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.630 Iteration 1 RMS(Cart)= 0.05337222 RMS(Int)= 0.00012890 Iteration 2 RMS(Cart)= 0.00021793 RMS(Int)= 0.00001236 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001236 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95606 -0.00321 0.00000 -0.00710 -0.00710 3.94896 R2 4.51645 -0.02554 0.00000 -0.13850 -0.13850 4.37794 R3 4.70406 -0.02182 0.00000 -0.11268 -0.11268 4.59138 R4 4.70416 -0.02182 0.00000 -0.11268 -0.11268 4.59148 R5 3.95606 -0.00321 0.00000 -0.00710 -0.00710 3.94896 R6 4.51645 -0.02554 0.00000 -0.13851 -0.13851 4.37794 R7 4.70416 -0.02182 0.00000 -0.11268 -0.11268 4.59148 R8 4.70406 -0.02182 0.00000 -0.11268 -0.11268 4.59138 A1 2.12492 0.00185 0.00000 0.00787 0.00786 2.13278 A2 1.91665 0.00045 0.00000 0.00024 0.00023 1.91687 A3 1.91661 0.00045 0.00000 0.00025 0.00023 1.91684 A4 1.91665 0.00015 0.00000 -0.00073 -0.00075 1.91590 A5 1.91661 0.00016 0.00000 -0.00073 -0.00075 1.91586 A6 1.60071 -0.00487 0.00000 -0.01240 -0.01242 1.58829 A7 2.12493 0.00185 0.00000 0.00787 0.00786 2.13278 A8 1.91661 0.00045 0.00000 0.00025 0.00023 1.91684 A9 1.91665 0.00045 0.00000 0.00024 0.00023 1.91687 A10 1.91661 0.00016 0.00000 -0.00073 -0.00075 1.91586 A11 1.91665 0.00015 0.00000 -0.00073 -0.00075 1.91589 A12 1.60071 -0.00487 0.00000 -0.01240 -0.01242 1.58829 A13 1.54088 0.00487 0.00000 0.01240 0.01242 1.55330 A14 1.54088 0.00487 0.00000 0.01240 0.01242 1.55330 D1 1.95114 -0.00151 0.00000 -0.00524 -0.00523 1.94591 D2 -1.95114 0.00162 0.00000 0.00529 0.00528 -1.94586 D3 0.00000 -0.00013 0.00000 -0.00058 -0.00058 -0.00058 D4 -1.95118 0.00151 0.00000 0.00524 0.00523 -1.94595 D5 1.95117 -0.00162 0.00000 -0.00529 -0.00528 1.94589 D6 0.00000 0.00013 0.00000 0.00058 0.00058 0.00058 D7 -1.95118 0.00151 0.00000 0.00524 0.00523 -1.94595 D8 1.95117 -0.00162 0.00000 -0.00529 -0.00528 1.94589 D9 0.00000 0.00013 0.00000 0.00058 0.00058 0.00058 D10 1.95114 -0.00151 0.00000 -0.00524 -0.00523 1.94591 D11 -1.95114 0.00162 0.00000 0.00529 0.00528 -1.94586 D12 0.00000 -0.00013 0.00000 -0.00058 -0.00058 -0.00058 Item Value Threshold Converged? Maximum Force 0.025540 0.000450 NO RMS Force 0.009929 0.000300 NO Maximum Displacement 0.141829 0.001800 NO RMS Displacement 0.053440 0.001200 NO Predicted change in Energy=-1.307907D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.702948 0.014723 -0.000116 2 13 0 -1.702948 0.014723 0.000119 3 17 0 2.713491 -1.814388 -0.000309 4 17 0 -2.713491 -1.814389 -0.000058 5 35 0 -2.821896 2.043289 0.000334 6 35 0 2.821896 2.043289 0.000079 7 17 0 -0.000083 0.015599 -1.733006 8 17 0 0.000083 0.015249 1.733009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.405895 0.000000 3 Cl 2.089699 4.780228 0.000000 4 Cl 4.780228 2.089700 5.426982 0.000000 5 Br 4.958760 2.316706 6.747013 3.859201 0.000000 6 Br 2.316706 4.958760 3.859200 6.747014 5.643793 7 Cl 2.429655 2.429706 3.703320 3.703315 3.883120 8 Cl 2.429706 2.429655 3.703316 3.703320 3.883127 6 7 8 6 Br 0.000000 7 Cl 3.883128 0.000000 8 Cl 3.883120 3.466015 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.702948 0.486791 0.000167 2 13 0 -1.702948 0.486791 -0.000068 3 17 0 2.713491 2.315902 0.000360 4 17 0 -2.713491 2.315902 0.000108 5 35 0 -2.821896 -1.541776 -0.000284 6 35 0 2.821896 -1.541775 -0.000028 7 17 0 -0.000083 0.485915 1.733056 8 17 0 0.000083 0.486264 -1.732958 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5113192 0.2363393 0.1867172 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 798.8933547860 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4143. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=37524096. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40615420 A.U. after 11 cycles Convg = 0.7025D-08 -V/T = 2.0098 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4143. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.014072672 0.009526669 0.000002682 2 13 0.014072603 0.009526515 -0.000000748 3 17 -0.000967612 0.000422545 -0.000000285 4 17 0.000967690 0.000422701 0.000000358 5 35 0.005885096 -0.009769494 -0.000000731 6 35 -0.005885100 -0.009769491 -0.000001236 7 17 0.000001864 -0.000182315 0.026096127 8 17 -0.000001869 -0.000177130 -0.026096166 ------------------------------------------------------------------- Cartesian Forces: Max 0.026096166 RMS 0.009578746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016640143 RMS 0.006477264 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= -1.43D-02 DEPred=-1.31D-02 R= 1.09D+00 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0110D-01 Trust test= 1.09D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.05450 0.08882 0.09466 0.10035 Eigenvalues --- 0.10668 0.10769 0.11732 0.13718 0.13718 Eigenvalues --- 0.13724 0.13724 0.16056 0.16679 0.17515 Eigenvalues --- 0.24858 0.25763 0.25881 RFO step: Lambda=-4.23873317D-03 EMin= 2.30000311D-03 Quartic linear search produced a step of 1.24094. Iteration 1 RMS(Cart)= 0.07257427 RMS(Int)= 0.01279472 Iteration 2 RMS(Cart)= 0.01319395 RMS(Int)= 0.00005255 Iteration 3 RMS(Cart)= 0.00000668 RMS(Int)= 0.00005245 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005245 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94896 -0.00084 -0.00881 0.00683 -0.00199 3.94697 R2 4.37794 -0.01140 -0.17188 0.07529 -0.09659 4.28136 R3 4.59138 -0.01664 -0.13983 -0.09710 -0.23693 4.35445 R4 4.59148 -0.01664 -0.13983 -0.09712 -0.23695 4.35453 R5 3.94896 -0.00084 -0.00881 0.00683 -0.00199 3.94697 R6 4.37794 -0.01140 -0.17188 0.07529 -0.09659 4.28136 R7 4.59148 -0.01664 -0.13983 -0.09712 -0.23695 4.35453 R8 4.59138 -0.01664 -0.13983 -0.09710 -0.23693 4.35445 A1 2.13278 0.00102 0.00975 0.00164 0.01134 2.14412 A2 1.91687 0.00014 0.00028 -0.00200 -0.00182 1.91505 A3 1.91684 0.00014 0.00028 -0.00199 -0.00181 1.91503 A4 1.91590 0.00045 -0.00093 0.00404 0.00304 1.91893 A5 1.91586 0.00045 -0.00093 0.00405 0.00305 1.91891 A6 1.58829 -0.00342 -0.01541 -0.00850 -0.02396 1.56434 A7 2.13278 0.00102 0.00975 0.00164 0.01134 2.14412 A8 1.91684 0.00014 0.00028 -0.00199 -0.00181 1.91503 A9 1.91687 0.00014 0.00028 -0.00200 -0.00182 1.91505 A10 1.91586 0.00045 -0.00093 0.00405 0.00305 1.91891 A11 1.91589 0.00045 -0.00093 0.00404 0.00304 1.91893 A12 1.58829 -0.00342 -0.01541 -0.00850 -0.02396 1.56434 A13 1.55330 0.00343 0.01541 0.00851 0.02396 1.57726 A14 1.55330 0.00343 0.01541 0.00851 0.02396 1.57726 D1 1.94591 -0.00106 -0.00649 -0.00444 -0.01087 1.93505 D2 -1.94586 0.00091 0.00655 -0.00027 0.00625 -1.93961 D3 -0.00058 0.00012 -0.00072 0.00138 0.00063 0.00005 D4 -1.94595 0.00106 0.00649 0.00444 0.01087 -1.93507 D5 1.94589 -0.00091 -0.00655 0.00027 -0.00626 1.93963 D6 0.00058 -0.00012 0.00072 -0.00138 -0.00063 -0.00005 D7 -1.94595 0.00106 0.00649 0.00444 0.01087 -1.93507 D8 1.94589 -0.00091 -0.00655 0.00027 -0.00626 1.93963 D9 0.00058 -0.00012 0.00072 -0.00138 -0.00063 -0.00005 D10 1.94591 -0.00106 -0.00649 -0.00444 -0.01087 1.93505 D11 -1.94586 0.00091 0.00655 -0.00027 0.00625 -1.93961 D12 -0.00058 0.00012 -0.00072 0.00138 0.00063 0.00005 Item Value Threshold Converged? Maximum Force 0.016640 0.000450 NO RMS Force 0.006477 0.000300 NO Maximum Displacement 0.205785 0.001800 NO RMS Displacement 0.085170 0.001200 NO Predicted change in Energy=-1.158272D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.634638 0.027436 -0.000102 2 13 0 -1.634638 0.027436 0.000108 3 17 0 2.628364 -1.809671 -0.000307 4 17 0 -2.628364 -1.809671 -0.000059 5 35 0 -2.724062 2.013910 0.000331 6 35 0 2.724062 2.013910 0.000076 7 17 0 -0.000076 0.027537 -1.624109 8 17 0 0.000076 0.027209 1.624115 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.269276 0.000000 3 Cl 2.088649 4.641999 0.000000 4 Cl 4.641998 2.088649 5.256728 0.000000 5 Br 4.790026 2.265596 6.577860 3.824778 0.000000 6 Br 2.265596 4.790026 3.824778 6.577859 5.448124 7 Cl 2.304276 2.304316 3.594547 3.594547 3.742269 8 Cl 2.304316 2.304276 3.594547 3.594547 3.742270 6 7 8 6 Br 0.000000 7 Cl 3.742270 0.000000 8 Cl 3.742269 3.248224 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.634638 0.467009 0.000152 2 13 0 -1.634638 0.467009 -0.000058 3 17 0 2.628364 2.304115 0.000357 4 17 0 -2.628364 2.304115 0.000109 5 35 0 -2.724062 -1.519465 -0.000281 6 35 0 2.724062 -1.519466 -0.000026 7 17 0 -0.000076 0.466908 1.624159 8 17 0 0.000076 0.467236 -1.624065 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5342403 0.2548495 0.1974082 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.8521587180 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 One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4232. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=37524068. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41610801 A.U. after 11 cycles Convg = 0.5302D-08 -V/T = 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4232. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.004511755 -0.000303504 0.000002342 2 13 0.004511753 -0.000303507 -0.000002396 3 17 0.001205156 -0.001088687 -0.000000417 4 17 -0.001205163 -0.001088690 0.000000149 5 35 -0.001788639 0.001689439 0.000000480 6 35 0.001788639 0.001689438 -0.000000094 7 17 -0.000001378 -0.000297277 0.000157089 8 17 0.000001387 -0.000297211 -0.000157153 ------------------------------------------------------------------- Cartesian Forces: Max 0.004511755 RMS 0.001561307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002341377 RMS 0.000916998 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -9.95D-03 DEPred=-1.16D-02 R= 8.59D-01 SS= 1.41D+00 RLast= 4.96D-01 DXNew= 8.4853D-01 1.4894D+00 Trust test= 8.59D-01 RLast= 4.96D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.06667 0.08882 0.09466 0.10354 Eigenvalues --- 0.10730 0.10965 0.12690 0.13374 0.13374 Eigenvalues --- 0.13396 0.13396 0.16469 0.17005 0.17692 Eigenvalues --- 0.24884 0.25763 0.25976 RFO step: Lambda=-1.89685156D-04 EMin= 2.29995418D-03 Quartic linear search produced a step of -0.00209. Iteration 1 RMS(Cart)= 0.01207423 RMS(Int)= 0.00006809 Iteration 2 RMS(Cart)= 0.00009312 RMS(Int)= 0.00000672 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000672 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94697 0.00153 0.00000 0.00544 0.00544 3.95242 R2 4.28136 0.00234 0.00020 0.01734 0.01754 4.29889 R3 4.35445 -0.00059 0.00049 -0.01036 -0.00987 4.34458 R4 4.35453 -0.00059 0.00049 -0.01039 -0.00989 4.34463 R5 3.94697 0.00153 0.00000 0.00544 0.00544 3.95242 R6 4.28136 0.00234 0.00020 0.01734 0.01754 4.29889 R7 4.35453 -0.00059 0.00049 -0.01039 -0.00989 4.34463 R8 4.35445 -0.00059 0.00049 -0.01036 -0.00987 4.34458 A1 2.14412 -0.00128 -0.00002 -0.00784 -0.00786 2.13626 A2 1.91505 0.00000 0.00000 0.00035 0.00035 1.91540 A3 1.91503 0.00000 0.00000 0.00035 0.00036 1.91538 A4 1.91893 0.00052 -0.00001 0.00328 0.00326 1.92220 A5 1.91891 0.00052 -0.00001 0.00328 0.00327 1.92217 A6 1.56434 0.00091 0.00005 0.00435 0.00438 1.56872 A7 2.14412 -0.00128 -0.00002 -0.00784 -0.00786 2.13626 A8 1.91503 0.00000 0.00000 0.00035 0.00036 1.91538 A9 1.91505 0.00000 0.00000 0.00035 0.00035 1.91540 A10 1.91891 0.00052 -0.00001 0.00328 0.00327 1.92218 A11 1.91893 0.00052 -0.00001 0.00328 0.00326 1.92220 A12 1.56434 0.00091 0.00005 0.00435 0.00438 1.56872 A13 1.57726 -0.00091 -0.00005 -0.00435 -0.00440 1.57285 A14 1.57726 -0.00091 -0.00005 -0.00435 -0.00440 1.57285 D1 1.93505 0.00054 0.00002 -0.00512 -0.00510 1.92995 D2 -1.93961 -0.00079 -0.00001 -0.01284 -0.01286 -1.95247 D3 0.00005 0.00019 0.00000 -0.00720 -0.00720 -0.00714 D4 -1.93507 -0.00054 -0.00002 0.00513 0.00510 -1.92997 D5 1.93963 0.00079 0.00001 0.01283 0.01286 1.95249 D6 -0.00005 -0.00019 0.00000 0.00720 0.00720 0.00714 D7 -1.93507 -0.00054 -0.00002 0.00513 0.00510 -1.92997 D8 1.93963 0.00079 0.00001 0.01283 0.01285 1.95249 D9 -0.00005 -0.00019 0.00000 0.00720 0.00720 0.00714 D10 1.93505 0.00054 0.00002 -0.00512 -0.00510 1.92995 D11 -1.93961 -0.00079 -0.00001 -0.01284 -0.01286 -1.95247 D12 0.00005 0.00019 0.00000 -0.00720 -0.00720 -0.00714 Item Value Threshold Converged? Maximum Force 0.002341 0.000450 NO RMS Force 0.000917 0.000300 NO Maximum Displacement 0.036877 0.001800 NO RMS Displacement 0.012136 0.001200 NO Predicted change in Energy=-9.493313D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.627355 0.027905 -0.000096 2 13 0 -1.627355 0.027905 0.000102 3 17 0 2.616246 -1.815080 -0.000307 4 17 0 -2.616245 -1.815080 -0.000060 5 35 0 -2.743576 2.010105 0.000332 6 35 0 2.743576 2.010105 0.000074 7 17 0 -0.000079 0.036281 -1.623990 8 17 0 0.000079 0.035954 1.623997 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.254711 0.000000 3 Cl 2.091530 4.626526 0.000000 4 Cl 4.626526 2.091530 5.232491 0.000000 5 Br 4.799392 2.274877 6.584810 3.827303 0.000000 6 Br 2.274877 4.799392 3.827303 6.584810 5.487152 7 Cl 2.299053 2.299080 3.592915 3.592911 3.749824 8 Cl 2.299080 2.299053 3.592912 3.592915 3.749827 6 7 8 6 Br 0.000000 7 Cl 3.749827 0.000000 8 Cl 3.749823 3.247986 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.627355 0.465681 0.000146 2 13 0 -1.627355 0.465681 -0.000052 3 17 0 2.616246 2.308666 0.000357 4 17 0 -2.616246 2.308666 0.000110 5 35 0 -2.743576 -1.516519 -0.000283 6 35 0 2.743576 -1.516519 -0.000024 7 17 0 -0.000079 0.457305 1.624039 8 17 0 0.000079 0.457633 -1.623947 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5346099 0.2534326 0.1966029 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 826.2421039669 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 One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4228. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=37524068. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41622572 A.U. after 10 cycles Convg = 0.6722D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4228. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.001413554 0.000839804 0.000001786 2 13 0.001413554 0.000839802 -0.000001612 3 17 0.000673104 -0.000359238 -0.000000322 4 17 -0.000673107 -0.000359239 0.000000208 5 35 -0.000406905 -0.000321781 0.000000225 6 35 0.000406905 -0.000321781 -0.000000255 7 17 -0.000000894 -0.000158743 -0.000474472 8 17 0.000000898 -0.000158825 0.000474441 ------------------------------------------------------------------- Cartesian Forces: Max 0.001413554 RMS 0.000563099 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000925913 RMS 0.000418858 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -1.18D-04 DEPred=-9.49D-05 R= 1.24D+00 SS= 1.41D+00 RLast= 4.78D-02 DXNew= 1.4270D+00 1.4330D-01 Trust test= 1.24D+00 RLast= 4.78D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00229 0.06612 0.08882 0.09466 0.10228 Eigenvalues --- 0.10265 0.10745 0.10959 0.13438 0.13438 Eigenvalues --- 0.13478 0.13478 0.16178 0.17091 0.17653 Eigenvalues --- 0.24621 0.25269 0.25763 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.78970217D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.32317 -0.32317 Iteration 1 RMS(Cart)= 0.00804080 RMS(Int)= 0.00004292 Iteration 2 RMS(Cart)= 0.00003749 RMS(Int)= 0.00000943 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000943 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.95242 0.00063 0.00176 0.00258 0.00434 3.95676 R2 4.29889 -0.00008 0.00567 -0.00377 0.00189 4.30079 R3 4.34458 0.00005 -0.00319 0.00151 -0.00168 4.34290 R4 4.34463 0.00005 -0.00320 0.00149 -0.00171 4.34292 R5 3.95242 0.00063 0.00176 0.00258 0.00434 3.95676 R6 4.29889 -0.00008 0.00567 -0.00377 0.00189 4.30079 R7 4.34463 0.00005 -0.00320 0.00149 -0.00171 4.34292 R8 4.34458 0.00005 -0.00319 0.00151 -0.00168 4.34290 A1 2.13626 -0.00093 -0.00254 -0.00676 -0.00930 2.12696 A2 1.91540 0.00008 0.00011 0.00077 0.00087 1.91627 A3 1.91538 0.00008 0.00011 0.00077 0.00088 1.91626 A4 1.92220 0.00034 0.00105 0.00246 0.00349 1.92569 A5 1.92217 0.00034 0.00106 0.00246 0.00350 1.92568 A6 1.56872 0.00054 0.00142 0.00338 0.00478 1.57350 A7 2.13626 -0.00093 -0.00254 -0.00676 -0.00930 2.12696 A8 1.91538 0.00008 0.00011 0.00077 0.00088 1.91626 A9 1.91540 0.00008 0.00011 0.00077 0.00087 1.91628 A10 1.92218 0.00034 0.00106 0.00246 0.00350 1.92568 A11 1.92220 0.00034 0.00105 0.00246 0.00349 1.92569 A12 1.56872 0.00054 0.00142 0.00338 0.00478 1.57350 A13 1.57285 -0.00054 -0.00142 -0.00339 -0.00481 1.56804 A14 1.57285 -0.00054 -0.00142 -0.00339 -0.00481 1.56804 D1 1.92995 0.00040 -0.00165 0.00141 -0.00023 1.92972 D2 -1.95247 -0.00052 -0.00416 -0.00514 -0.00931 -1.96178 D3 -0.00714 0.00010 -0.00233 -0.00082 -0.00314 -0.01028 D4 -1.92997 -0.00040 0.00165 -0.00140 0.00024 -1.92973 D5 1.95249 0.00052 0.00415 0.00514 0.00931 1.96179 D6 0.00714 -0.00010 0.00233 0.00082 0.00314 0.01028 D7 -1.92997 -0.00040 0.00165 -0.00140 0.00024 -1.92973 D8 1.95249 0.00052 0.00415 0.00514 0.00931 1.96179 D9 0.00714 -0.00010 0.00233 0.00082 0.00314 0.01028 D10 1.92995 0.00040 -0.00165 0.00141 -0.00023 1.92972 D11 -1.95247 -0.00052 -0.00416 -0.00514 -0.00931 -1.96178 D12 -0.00714 0.00010 -0.00233 -0.00082 -0.00314 -0.01028 Item Value Threshold Converged? Maximum Force 0.000926 0.000450 NO RMS Force 0.000419 0.000300 NO Maximum Displacement 0.025605 0.001800 NO RMS Displacement 0.008051 0.001200 NO Predicted change in Energy=-2.762889D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.622812 0.029698 -0.000088 2 13 0 -1.622812 0.029697 0.000094 3 17 0 2.613521 -1.814918 -0.000309 4 17 0 -2.613521 -1.814919 -0.000058 5 35 0 -2.757126 2.002756 0.000335 6 35 0 2.757126 2.002756 0.000070 7 17 0 -0.000081 0.041677 -1.627240 8 17 0 0.000081 0.041349 1.627248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245623 0.000000 3 Cl 2.093828 4.620511 0.000000 4 Cl 4.620511 2.093828 5.227042 0.000000 5 Br 4.803833 2.275880 6.589271 3.820374 0.000000 6 Br 2.275880 4.803833 3.820374 6.589271 5.514252 7 Cl 2.298162 2.298176 3.595103 3.595099 3.754481 8 Cl 2.298176 2.298162 3.595099 3.595104 3.754485 6 7 8 6 Br 0.000000 7 Cl 3.754485 0.000000 8 Cl 3.754480 3.254488 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.622812 0.462188 0.000137 2 13 0 -1.622812 0.462188 -0.000044 3 17 0 2.613521 2.306804 0.000359 4 17 0 -2.613521 2.306804 0.000108 5 35 0 -2.757126 -1.510870 -0.000285 6 35 0 2.757126 -1.510870 -0.000021 7 17 0 -0.000081 0.450209 1.627289 8 17 0 0.000081 0.450537 -1.627199 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5364128 0.2520788 0.1961409 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 826.0773765319 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 One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=37524068. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41626029 A.U. after 9 cycles Convg = 0.6360D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000104931 0.000352161 0.000000949 2 13 0.000104931 0.000352157 -0.000000877 3 17 0.000135578 0.000122312 -0.000000189 4 17 -0.000135577 0.000122315 0.000000184 5 35 -0.000025810 -0.000391021 0.000000138 6 35 0.000025810 -0.000391022 -0.000000190 7 17 -0.000000352 -0.000083444 -0.000043868 8 17 0.000000351 -0.000083459 0.000043853 ------------------------------------------------------------------- Cartesian Forces: Max 0.000391022 RMS 0.000166038 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000394189 RMS 0.000163793 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -3.46D-05 DEPred=-2.76D-05 R= 1.25D+00 SS= 1.41D+00 RLast= 2.76D-02 DXNew= 1.4270D+00 8.2682D-02 Trust test= 1.25D+00 RLast= 2.76D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00231 0.05881 0.08441 0.08882 0.09466 Eigenvalues --- 0.10165 0.10755 0.10947 0.13511 0.13511 Eigenvalues --- 0.13567 0.13567 0.16405 0.17136 0.17607 Eigenvalues --- 0.25124 0.25763 0.26931 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.73526930D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.48881 -0.62052 0.13170 Iteration 1 RMS(Cart)= 0.00295233 RMS(Int)= 0.00000531 Iteration 2 RMS(Cart)= 0.00000501 RMS(Int)= 0.00000277 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000277 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.95676 -0.00004 0.00141 -0.00073 0.00068 3.95744 R2 4.30079 -0.00033 -0.00138 -0.00055 -0.00194 4.29885 R3 4.34290 0.00004 0.00048 -0.00115 -0.00067 4.34223 R4 4.34292 0.00003 0.00047 -0.00115 -0.00068 4.34224 R5 3.95676 -0.00004 0.00141 -0.00073 0.00068 3.95744 R6 4.30079 -0.00033 -0.00138 -0.00055 -0.00194 4.29885 R7 4.34292 0.00003 0.00047 -0.00115 -0.00068 4.34224 R8 4.34290 0.00004 0.00048 -0.00115 -0.00067 4.34223 A1 2.12696 -0.00039 -0.00351 -0.00130 -0.00481 2.12215 A2 1.91627 0.00007 0.00038 0.00020 0.00058 1.91685 A3 1.91626 0.00007 0.00038 0.00020 0.00059 1.91685 A4 1.92569 0.00019 0.00128 0.00090 0.00217 1.92786 A5 1.92568 0.00019 0.00128 0.00090 0.00218 1.92785 A6 1.57350 -0.00001 0.00176 -0.00068 0.00108 1.57458 A7 2.12696 -0.00039 -0.00351 -0.00130 -0.00481 2.12215 A8 1.91626 0.00007 0.00038 0.00020 0.00059 1.91685 A9 1.91628 0.00007 0.00038 0.00020 0.00058 1.91685 A10 1.92568 0.00019 0.00128 0.00090 0.00218 1.92785 A11 1.92569 0.00019 0.00128 0.00090 0.00217 1.92786 A12 1.57350 -0.00001 0.00176 -0.00068 0.00108 1.57458 A13 1.56804 0.00001 -0.00177 0.00070 -0.00107 1.56697 A14 1.56804 0.00001 -0.00177 0.00070 -0.00107 1.56697 D1 1.92972 0.00013 0.00056 0.00192 0.00248 1.93220 D2 -1.96178 -0.00018 -0.00286 0.00110 -0.00176 -1.96354 D3 -0.01028 0.00005 -0.00059 0.00194 0.00135 -0.00893 D4 -1.92973 -0.00013 -0.00056 -0.00192 -0.00248 -1.93221 D5 1.96179 0.00018 0.00286 -0.00110 0.00176 1.96355 D6 0.01028 -0.00005 0.00059 -0.00194 -0.00135 0.00893 D7 -1.92973 -0.00013 -0.00056 -0.00192 -0.00248 -1.93221 D8 1.96179 0.00018 0.00286 -0.00110 0.00176 1.96355 D9 0.01028 -0.00005 0.00059 -0.00194 -0.00135 0.00893 D10 1.92972 0.00013 0.00056 0.00192 0.00248 1.93220 D11 -1.96178 -0.00018 -0.00286 0.00110 -0.00176 -1.96354 D12 -0.01028 0.00005 -0.00059 0.00194 0.00135 -0.00893 Item Value Threshold Converged? Maximum Force 0.000394 0.000450 YES RMS Force 0.000164 0.000300 YES Maximum Displacement 0.006866 0.001800 NO RMS Displacement 0.002952 0.001200 NO Predicted change in Energy=-4.347989D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.621688 0.030617 -0.000082 2 13 0 -1.621688 0.030616 0.000088 3 17 0 2.616506 -1.812193 -0.000311 4 17 0 -2.616506 -1.812194 -0.000056 5 35 0 -2.760760 1.999748 0.000336 6 35 0 2.760759 1.999748 0.000068 7 17 0 -0.000081 0.041040 -1.627864 8 17 0 0.000081 0.040712 1.627873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.243376 0.000000 3 Cl 2.094185 4.621497 0.000000 4 Cl 4.621497 2.094185 5.233012 0.000000 5 Br 4.804511 2.274855 6.591349 3.814670 0.000000 6 Br 2.274855 4.804511 3.814670 6.591349 5.521519 7 Cl 2.297807 2.297814 3.595821 3.595819 3.756185 8 Cl 2.297814 2.297807 3.595820 3.595822 3.756186 6 7 8 6 Br 0.000000 7 Cl 3.756187 0.000000 8 Cl 3.756184 3.255737 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.621688 0.460564 0.000131 2 13 0 -1.621688 0.460564 -0.000039 3 17 0 2.616506 2.303374 0.000360 4 17 0 -2.616506 2.303374 0.000106 5 35 0 -2.760760 -1.508568 -0.000287 6 35 0 2.760760 -1.508568 -0.000018 7 17 0 -0.000081 0.450141 1.627914 8 17 0 0.000081 0.450469 -1.627823 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5376355 0.2515516 0.1960059 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 826.0357585604 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 One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=37524068. SCF Done: E(RB3LYP) = -2352.41626587 A.U. after 7 cycles Convg = 0.7458D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000150372 -0.000019466 0.000000431 2 13 -0.000150371 -0.000019468 -0.000000436 3 17 -0.000010314 0.000119218 -0.000000093 4 17 0.000010314 0.000119219 0.000000095 5 35 -0.000026432 -0.000075142 0.000000088 6 35 0.000026432 -0.000075142 -0.000000079 7 17 -0.000000157 -0.000024606 0.000039903 8 17 0.000000157 -0.000024612 -0.000039908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000150372 RMS 0.000061815 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000142410 RMS 0.000073008 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -5.57D-06 DEPred=-4.35D-06 R= 1.28D+00 SS= 1.41D+00 RLast= 1.12D-02 DXNew= 1.4270D+00 3.3636D-02 Trust test= 1.28D+00 RLast= 1.12D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00231 0.05847 0.07421 0.08882 0.09466 Eigenvalues --- 0.10129 0.10756 0.10945 0.13530 0.13530 Eigenvalues --- 0.13595 0.13596 0.14750 0.16927 0.17591 Eigenvalues --- 0.25237 0.25763 0.26833 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-4.17261645D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.41916 -0.54617 0.13680 -0.00980 Iteration 1 RMS(Cart)= 0.00138488 RMS(Int)= 0.00000113 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.95744 -0.00011 -0.00021 -0.00020 -0.00041 3.95702 R2 4.29885 -0.00005 -0.00088 0.00043 -0.00045 4.29840 R3 4.34223 0.00004 -0.00016 0.00074 0.00058 4.34280 R4 4.34224 0.00004 -0.00017 0.00074 0.00057 4.34281 R5 3.95744 -0.00011 -0.00021 -0.00020 -0.00041 3.95702 R6 4.29885 -0.00005 -0.00088 0.00043 -0.00045 4.29840 R7 4.34224 0.00004 -0.00017 0.00074 0.00057 4.34281 R8 4.34223 0.00004 -0.00016 0.00074 0.00058 4.34280 A1 2.12215 -0.00011 -0.00091 -0.00044 -0.00135 2.12080 A2 1.91685 0.00004 0.00014 0.00015 0.00028 1.91714 A3 1.91685 0.00004 0.00014 0.00015 0.00029 1.91713 A4 1.92786 0.00008 0.00050 0.00030 0.00080 1.92866 A5 1.92785 0.00008 0.00050 0.00030 0.00080 1.92866 A6 1.57458 -0.00014 -0.00011 -0.00043 -0.00054 1.57404 A7 2.12215 -0.00011 -0.00091 -0.00044 -0.00135 2.12080 A8 1.91685 0.00004 0.00014 0.00015 0.00029 1.91713 A9 1.91685 0.00004 0.00014 0.00015 0.00028 1.91714 A10 1.92785 0.00008 0.00050 0.00030 0.00080 1.92866 A11 1.92786 0.00008 0.00050 0.00030 0.00080 1.92866 A12 1.57458 -0.00014 -0.00011 -0.00043 -0.00054 1.57404 A13 1.56697 0.00014 0.00012 0.00042 0.00054 1.56751 A14 1.56697 0.00014 0.00012 0.00042 0.00054 1.56751 D1 1.93220 0.00001 0.00102 -0.00043 0.00059 1.93280 D2 -1.96354 -0.00003 0.00032 -0.00063 -0.00031 -1.96386 D3 -0.00893 0.00002 0.00089 -0.00044 0.00046 -0.00847 D4 -1.93221 -0.00001 -0.00102 0.00043 -0.00059 -1.93280 D5 1.96355 0.00003 -0.00032 0.00063 0.00031 1.96386 D6 0.00893 -0.00002 -0.00089 0.00044 -0.00046 0.00847 D7 -1.93221 -0.00001 -0.00102 0.00043 -0.00059 -1.93280 D8 1.96355 0.00003 -0.00032 0.00063 0.00031 1.96386 D9 0.00893 -0.00002 -0.00089 0.00044 -0.00046 0.00847 D10 1.93220 0.00001 0.00102 -0.00043 0.00059 1.93280 D11 -1.96354 -0.00003 0.00032 -0.00063 -0.00031 -1.96386 D12 -0.00893 0.00002 0.00089 -0.00044 0.00046 -0.00847 Item Value Threshold Converged? Maximum Force 0.000142 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.003777 0.001800 NO RMS Displacement 0.001385 0.001200 NO Predicted change in Energy=-5.121329D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.622343 0.030811 -0.000079 2 13 0 -1.622343 0.030811 0.000086 3 17 0 2.618176 -1.811201 -0.000312 4 17 0 -2.618176 -1.811202 -0.000055 5 35 0 -2.762758 1.998891 0.000337 6 35 0 2.762758 1.998891 0.000067 7 17 0 -0.000080 0.040711 -1.627642 8 17 0 0.000080 0.040383 1.627651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.244686 0.000000 3 Cl 2.093966 4.623312 0.000000 4 Cl 4.623312 2.093966 5.236353 0.000000 5 Br 4.806501 2.274618 6.593274 3.812834 0.000000 6 Br 2.274618 4.806501 3.812834 6.593274 5.525517 7 Cl 2.298112 2.298115 3.596255 3.596255 3.757283 8 Cl 2.298115 2.298112 3.596256 3.596256 3.757283 6 7 8 6 Br 0.000000 7 Cl 3.757284 0.000000 8 Cl 3.757282 3.255293 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.622343 0.460172 0.000129 2 13 0 -1.622343 0.460172 -0.000036 3 17 0 2.618176 2.302184 0.000361 4 17 0 -2.618176 2.302184 0.000105 5 35 0 -2.762758 -1.507908 -0.000288 6 35 0 2.762758 -1.507908 -0.000017 7 17 0 -0.000080 0.450272 1.627692 8 17 0 0.000080 0.450599 -1.627601 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5380694 0.2512492 0.1958721 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 124 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.9402956145 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 One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=37524068. SCF Done: E(RB3LYP) = -2352.41626666 A.U. after 6 cycles Convg = 0.9726D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000045875 -0.000030831 0.000000221 2 13 -0.000045874 -0.000030831 -0.000000228 3 17 -0.000006358 0.000034030 -0.000000052 4 17 0.000006358 0.000034030 0.000000038 5 35 -0.000012128 -0.000001295 0.000000049 6 35 0.000012128 -0.000001295 -0.000000028 7 17 -0.000000097 -0.000001903 0.000071883 8 17 0.000000097 -0.000001905 -0.000071884 ------------------------------------------------------------------- Cartesian Forces: Max 0.000071884 RMS 0.000028245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000084506 RMS 0.000032792 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 7 DE= -7.92D-07 DEPred=-5.12D-07 R= 1.55D+00 Trust test= 1.55D+00 RLast= 3.52D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.05461 0.07775 0.08882 0.09466 Eigenvalues --- 0.10129 0.10754 0.10946 0.12964 0.13524 Eigenvalues --- 0.13524 0.13593 0.13593 0.16982 0.17590 Eigenvalues --- 0.19460 0.25671 0.25763 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-9.40041649D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.45008 -0.34298 -0.22565 0.15692 -0.03836 Iteration 1 RMS(Cart)= 0.00064397 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000079 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 3.95702 -0.00003 -0.00042 0.00015 -0.00027 3.95675 R2 4.29840 0.00000 0.00004 -0.00005 -0.00001 4.29839 R3 4.34280 -0.00001 0.00001 -0.00004 -0.00003 4.34277 R4 4.34281 -0.00001 0.00001 -0.00004 -0.00003 4.34277 R5 3.95702 -0.00003 -0.00042 0.00015 -0.00027 3.95675 R6 4.29840 0.00000 0.00004 -0.00005 -0.00001 4.29839 R7 4.34281 -0.00001 0.00001 -0.00004 -0.00003 4.34277 R8 4.34280 -0.00001 0.00001 -0.00004 -0.00003 4.34277 A1 2.12080 -0.00002 -0.00032 -0.00003 -0.00035 2.12045 A2 1.91714 0.00002 0.00010 0.00007 0.00017 1.91730 A3 1.91713 0.00002 0.00010 0.00007 0.00017 1.91730 A4 1.92866 0.00002 0.00030 -0.00001 0.00029 1.92895 A5 1.92866 0.00002 0.00030 -0.00001 0.00030 1.92895 A6 1.57404 -0.00008 -0.00053 -0.00010 -0.00062 1.57342 A7 2.12080 -0.00002 -0.00032 -0.00003 -0.00035 2.12045 A8 1.91713 0.00002 0.00010 0.00007 0.00017 1.91730 A9 1.91714 0.00002 0.00010 0.00007 0.00017 1.91730 A10 1.92866 0.00002 0.00030 -0.00001 0.00030 1.92895 A11 1.92866 0.00002 0.00030 -0.00001 0.00029 1.92895 A12 1.57404 -0.00008 -0.00053 -0.00010 -0.00062 1.57342 A13 1.56751 0.00008 0.00053 0.00010 0.00062 1.56814 A14 1.56751 0.00008 0.00053 0.00010 0.00062 1.56814 D1 1.93280 -0.00001 0.00037 -0.00035 0.00002 1.93282 D2 -1.96386 0.00000 0.00028 -0.00034 -0.00005 -1.96391 D3 -0.00847 0.00000 0.00045 -0.00039 0.00006 -0.00842 D4 -1.93280 0.00001 -0.00036 0.00035 -0.00002 -1.93282 D5 1.96386 0.00000 -0.00028 0.00034 0.00005 1.96391 D6 0.00847 0.00000 -0.00045 0.00039 -0.00006 0.00842 D7 -1.93280 0.00001 -0.00036 0.00035 -0.00002 -1.93282 D8 1.96386 0.00000 -0.00028 0.00034 0.00005 1.96391 D9 0.00847 0.00000 -0.00045 0.00039 -0.00006 0.00842 D10 1.93280 -0.00001 0.00037 -0.00035 0.00002 1.93281 D11 -1.96386 0.00000 0.00028 -0.00034 -0.00005 -1.96391 D12 -0.00847 0.00000 0.00045 -0.00039 0.00006 -0.00842 Item Value Threshold Converged? Maximum Force 0.000085 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.001780 0.001800 YES RMS Displacement 0.000644 0.001200 YES Predicted change in Energy=-1.198828D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.094 -DE/DX = 0.0 ! ! R2 R(1,6) 2.2746 -DE/DX = 0.0 ! ! R3 R(1,7) 2.2981 -DE/DX = 0.0 ! ! R4 R(1,8) 2.2981 -DE/DX = 0.0 ! ! R5 R(2,4) 2.094 -DE/DX = 0.0 ! ! R6 R(2,5) 2.2746 -DE/DX = 0.0 ! ! R7 R(2,7) 2.2981 -DE/DX = 0.0 ! ! R8 R(2,8) 2.2981 -DE/DX = 0.0 ! ! A1 A(3,1,6) 121.5129 -DE/DX = 0.0 ! ! A2 A(3,1,7) 109.8438 -DE/DX = 0.0 ! ! A3 A(3,1,8) 109.8436 -DE/DX = 0.0 ! ! A4 A(6,1,7) 110.504 -DE/DX = 0.0 ! ! A5 A(6,1,8) 110.5038 -DE/DX = 0.0 ! ! A6 A(7,1,8) 90.186 -DE/DX = -0.0001 ! ! A7 A(4,2,5) 121.5129 -DE/DX = 0.0 ! ! A8 A(4,2,7) 109.8436 -DE/DX = 0.0 ! ! A9 A(4,2,8) 109.8438 -DE/DX = 0.0 ! ! A10 A(5,2,7) 110.5038 -DE/DX = 0.0 ! ! A11 A(5,2,8) 110.504 -DE/DX = 0.0 ! ! A12 A(7,2,8) 90.186 -DE/DX = -0.0001 ! ! A13 A(1,7,2) 89.812 -DE/DX = 0.0001 ! ! A14 A(1,8,2) 89.812 -DE/DX = 0.0001 ! ! D1 D(3,1,7,2) 110.7411 -DE/DX = 0.0 ! ! D2 D(6,1,7,2) -112.5207 -DE/DX = 0.0 ! ! D3 D(8,1,7,2) -0.4855 -DE/DX = 0.0 ! ! D4 D(3,1,8,2) -110.7412 -DE/DX = 0.0 ! ! D5 D(6,1,8,2) 112.5209 -DE/DX = 0.0 ! ! D6 D(7,1,8,2) 0.4855 -DE/DX = 0.0 ! ! D7 D(4,2,7,1) -110.7412 -DE/DX = 0.0 ! ! D8 D(5,2,7,1) 112.5209 -DE/DX = 0.0 ! ! D9 D(8,2,7,1) 0.4855 -DE/DX = 0.0 ! ! D10 D(4,2,8,1) 110.741 -DE/DX = 0.0 ! ! D11 D(5,2,8,1) -112.5208 -DE/DX = 0.0 ! ! D12 D(7,2,8,1) -0.4855 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.622343 0.030811 -0.000079 2 13 0 -1.622343 0.030811 0.000086 3 17 0 2.618176 -1.811201 -0.000312 4 17 0 -2.618176 -1.811202 -0.000055 5 35 0 -2.762758 1.998891 0.000337 6 35 0 2.762758 1.998891 0.000067 7 17 0 -0.000080 0.040711 -1.627642 8 17 0 0.000080 0.040383 1.627651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.244686 0.000000 3 Cl 2.093966 4.623312 0.000000 4 Cl 4.623312 2.093966 5.236353 0.000000 5 Br 4.806501 2.274618 6.593274 3.812834 0.000000 6 Br 2.274618 4.806501 3.812834 6.593274 5.525517 7 Cl 2.298112 2.298115 3.596255 3.596255 3.757283 8 Cl 2.298115 2.298112 3.596256 3.596256 3.757283 6 7 8 6 Br 0.000000 7 Cl 3.757284 0.000000 8 Cl 3.757282 3.255293 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.622343 0.460172 0.000129 2 13 0 -1.622343 0.460172 -0.000036 3 17 0 2.618176 2.302184 0.000361 4 17 0 -2.618176 2.302184 0.000105 5 35 0 -2.762758 -1.507908 -0.000288 6 35 0 2.762758 -1.507908 -0.000017 7 17 0 -0.000080 0.450272 1.627692 8 17 0 0.000080 0.450599 -1.627601 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5380694 0.2512492 0.1958721 ********************************************************************** 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 -- -101.59184-101.59182-101.53726-101.53725 -56.16349 Alpha occ. eigenvalues -- -56.16347 -9.52757 -9.52751 -9.47101 -9.47098 Alpha occ. eigenvalues -- -7.28554 -7.28552 -7.28466 -7.28466 -7.28123 Alpha occ. eigenvalues -- -7.28120 -7.23062 -7.23062 -7.22596 -7.22596 Alpha occ. eigenvalues -- -7.22574 -7.22574 -4.25133 -4.25131 -2.80531 Alpha occ. eigenvalues -- -2.80531 -2.80453 -2.80449 -2.80281 -2.80280 Alpha occ. eigenvalues -- -0.91066 -0.88778 -0.83718 -0.83563 -0.78016 Alpha occ. eigenvalues -- -0.77943 -0.51120 -0.50850 -0.46392 -0.43578 Alpha occ. eigenvalues -- -0.42581 -0.41245 -0.41198 -0.40144 -0.38668 Alpha occ. eigenvalues -- -0.37258 -0.35482 -0.35257 -0.35063 -0.34940 Alpha occ. eigenvalues -- -0.32294 -0.32277 -0.31974 -0.31905 Alpha virt. eigenvalues -- -0.06379 -0.04771 -0.03204 0.01409 0.01941 Alpha virt. eigenvalues -- 0.02806 0.03030 0.05141 0.08363 0.11542 Alpha virt. eigenvalues -- 0.13388 0.14621 0.14933 0.17126 0.18198 Alpha virt. eigenvalues -- 0.19681 0.27893 0.32834 0.32998 0.33495 Alpha virt. eigenvalues -- 0.33674 0.34866 0.37522 0.37702 0.37833 Alpha virt. eigenvalues -- 0.40927 0.43218 0.43769 0.47848 0.47932 Alpha virt. eigenvalues -- 0.50577 0.51284 0.52100 0.53700 0.54147 Alpha virt. eigenvalues -- 0.54405 0.55281 0.55284 0.58690 0.61770 Alpha virt. eigenvalues -- 0.61984 0.63113 0.64138 0.65059 0.65093 Alpha virt. eigenvalues -- 0.66713 0.69182 0.74051 0.79890 0.80704 Alpha virt. eigenvalues -- 0.81566 0.84439 0.84530 0.85544 0.85676 Alpha virt. eigenvalues -- 0.85770 0.86034 0.89703 0.95224 0.95322 Alpha virt. eigenvalues -- 0.97355 0.97540 1.05748 1.06523 1.09201 Alpha virt. eigenvalues -- 1.14463 1.25495 1.25843 19.15946 19.51578 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.290143 -0.043811 0.420029 -0.004530 -0.002327 0.449390 2 Al -0.043811 11.290143 -0.004530 0.420029 0.449390 -0.002327 3 Cl 0.420029 -0.004530 16.823692 0.000022 -0.000003 -0.017269 4 Cl -0.004530 0.420029 0.000022 16.823692 -0.017269 -0.000003 5 Br -0.002327 0.449390 -0.000003 -0.017269 6.755224 0.000005 6 Br 0.449390 -0.002327 -0.017269 -0.000003 0.000005 6.755224 7 Cl 0.199064 0.199063 -0.018421 -0.018421 -0.018084 -0.018084 8 Cl 0.199063 0.199064 -0.018421 -0.018421 -0.018084 -0.018084 7 8 1 Al 0.199064 0.199063 2 Al 0.199063 0.199064 3 Cl -0.018421 -0.018421 4 Cl -0.018421 -0.018421 5 Br -0.018084 -0.018084 6 Br -0.018084 -0.018084 7 Cl 16.883886 -0.049975 8 Cl -0.049975 16.883886 Mulliken atomic charges: 1 1 Al 0.492979 2 Al 0.492979 3 Cl -0.185100 4 Cl -0.185100 5 Br -0.148851 6 Br -0.148851 7 Cl -0.159029 8 Cl -0.159029 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492979 2 Al 0.492979 3 Cl -0.185100 4 Cl -0.185100 5 Br -0.148851 6 Br -0.148851 7 Cl -0.159029 8 Cl -0.159029 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 2829.9466 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1655 Z= 0.0000 Tot= 0.1655 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.8668 YY= -114.5158 ZZ= -102.9040 XY= 0.0000 XZ= -0.0007 YZ= -0.0012 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4379 YY= -3.0870 ZZ= 8.5249 XY= 0.0000 XZ= -0.0007 YZ= -0.0012 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -115.0622 ZZZ= -0.0099 XYY= 0.0000 XXY= -37.8095 XXZ= -0.0038 XZZ= 0.0000 YZZ= -32.7118 YYZ= -0.0050 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3097.2164 YYYY= -1427.6167 ZZZZ= -521.5072 XXXY= 0.0000 XXXZ= -0.0677 YYYX= 0.0000 YYYZ= -0.0442 ZZZX= -0.0588 ZZZY= -0.0476 XXYY= -767.6183 XXZZ= -572.7601 YYZZ= -330.4541 XXYZ= -0.0197 YYXZ= -0.0216 ZZXY= 0.0000 N-N= 8.259402956145D+02 E-N=-7.235306256221D+03 KE= 2.329922851301D+03 1\1\GINC-CX1-14-33-1\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\25-Feb-2013 \0\\# opt b3lyp/gen geom=connectivity gfinput pseudo=read\\AlBr2Cl4 Op timisation GEN\\0,1\Al,1.6223429046,0.0308108592,-0.0000790757\Al,-1.6 223429024,0.0308106835,0.0000855409\Cl,2.6181764498,-1.8112012158,-0.0 003115178\Cl,-2.6181762628,-1.8112015002,-0.0000552912\Br,-2.762758429 8,1.9988905926,0.0003374549\Br,2.7627582378,1.9988908915,0.0000668566\ Cl,-0.0000801343,0.0407110893,-1.6276423163\Cl,0.000080137,0.040383389 8,1.6276507686\\Version=EM64L-G09RevC.01\State=1-A\HF=-2352.4162667\RM SD=9.726e-09\RMSF=2.824e-05\Dipole=0.,-0.0651201,-0.000006\Quadrupole= -4.0429657,-2.2950915,6.3380572,-0.0000001,0.0004895,-0.0008741\PG=C01 [X(Al2Br2Cl4)]\\@ SCIENCE SANS CONSCIENCE N'EST QUE RUINE DE L'AME. -- RABELAIS Job cpu time: 0 days 0 hours 7 minutes 18.6 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 25 14:41:37 2013.