Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/73231/Gau-22066.inp -scrdir=/home/scan-user-1/run/73231/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 22067. 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 26-Feb-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3921026.cx1b/rwf ----------------------------------------------------- # opt b3lyp/gen geom=connectivity pseudo=read gfinput ----------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------------------------- Al2Br2Cl4 Isomer 4 6-31G GEN Optimisation TF -------------------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: Al -1.35297 0.5105 -0.18355 Al 2.06969 -0.24835 -0.23156 Br 0.42569 0.2117 1.61468 Br -2.94536 -1.13968 -0.12546 Cl -1.83021 2.62525 -0.31093 Cl 0.32773 0.05537 -1.82235 Cl 3.5003 1.36852 -0.40257 Cl 2.64164 -2.33905 -0.21276 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.5469 estimate D2E/DX2 ! ! R2 R(1,4) 2.2939 estimate D2E/DX2 ! ! R3 R(1,5) 2.1717 estimate D2E/DX2 ! ! R4 R(1,6) 2.3911 estimate D2E/DX2 ! ! R5 R(2,3) 2.5145 estimate D2E/DX2 ! ! R6 R(2,6) 2.3785 estimate D2E/DX2 ! ! R7 R(2,7) 2.1657 estimate D2E/DX2 ! ! R8 R(2,8) 2.1676 estimate D2E/DX2 ! ! A1 A(3,1,4) 112.4891 estimate D2E/DX2 ! ! A2 A(3,1,5) 108.0069 estimate D2E/DX2 ! ! A3 A(3,1,6) 88.3207 estimate D2E/DX2 ! ! A4 A(4,1,5) 123.3292 estimate D2E/DX2 ! ! A5 A(4,1,6) 111.6143 estimate D2E/DX2 ! ! A6 A(5,1,6) 107.4346 estimate D2E/DX2 ! ! A7 A(3,2,6) 89.3625 estimate D2E/DX2 ! ! A8 A(3,2,7) 110.6876 estimate D2E/DX2 ! ! A9 A(3,2,8) 110.036 estimate D2E/DX2 ! ! A10 A(6,2,7) 109.6117 estimate D2E/DX2 ! ! A11 A(6,2,8) 108.7968 estimate D2E/DX2 ! ! A12 A(7,2,8) 123.126 estimate D2E/DX2 ! ! A13 A(1,3,2) 87.6879 estimate D2E/DX2 ! ! A14 A(1,6,2) 94.6289 estimate D2E/DX2 ! ! D1 D(4,1,3,2) 112.6995 estimate D2E/DX2 ! ! D2 D(5,1,3,2) -107.8479 estimate D2E/DX2 ! ! D3 D(6,1,3,2) -0.0504 estimate D2E/DX2 ! ! D4 D(3,1,6,2) 0.0534 estimate D2E/DX2 ! ! D5 D(4,1,6,2) -113.5247 estimate D2E/DX2 ! ! D6 D(5,1,6,2) 108.4111 estimate D2E/DX2 ! ! D7 D(6,2,3,1) 0.0507 estimate D2E/DX2 ! ! D8 D(7,2,3,1) 110.8195 estimate D2E/DX2 ! ! D9 D(8,2,3,1) -109.7612 estimate D2E/DX2 ! ! D10 D(3,2,6,1) -0.0541 estimate D2E/DX2 ! ! D11 D(7,2,6,1) -111.8367 estimate D2E/DX2 ! ! D12 D(8,2,6,1) 110.9323 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 -1.352971 0.510502 -0.183554 2 13 0 2.069692 -0.248352 -0.231556 3 35 0 0.425692 0.211695 1.614678 4 35 0 -2.945357 -1.139682 -0.125457 5 17 0 -1.830206 2.625245 -0.310927 6 17 0 0.327728 0.055374 -1.822345 7 17 0 3.500299 1.368520 -0.402572 8 17 0 2.641644 -2.339045 -0.212762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.506107 0.000000 3 Br 2.546874 2.514550 0.000000 4 Br 2.293943 5.094747 4.027190 0.000000 5 Cl 2.171662 4.844901 3.823906 3.930984 0.000000 6 Cl 2.391135 2.378507 3.441970 3.875651 3.680394 7 Cl 4.933396 2.165677 3.854964 6.922019 5.477412 8 Cl 4.906905 2.167598 3.841387 5.714952 6.682159 6 7 8 6 Cl 0.000000 7 Cl 3.715550 0.000000 8 Cl 3.698406 3.810427 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 -1.352971 0.510502 -0.183554 2 13 0 2.069692 -0.248352 -0.231556 3 35 0 0.425692 0.211695 1.614678 4 35 0 -2.945357 -1.139682 -0.125457 5 17 0 -1.830206 2.625245 -0.310927 6 17 0 0.327728 0.055374 -1.822345 7 17 0 3.500299 1.368520 -0.402572 8 17 0 2.641644 -2.339045 -0.212762 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5332159 0.2536157 0.2227289 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 4 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 17 No pseudopotential on this center. 8 17 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 4 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 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 766.8906716215 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= 684 LenP2D= 4042. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=37523836. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40313233 A.U. after 12 cycles Convg = 0.7379D-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 -- -101.58798-101.53880-101.53841-101.53794 -56.17674 Alpha occ. eigenvalues -- -56.17614 -9.52192 -9.47120 -9.47082 -9.47032 Alpha occ. eigenvalues -- -7.28037 -7.27898 -7.27569 -7.23125 -7.23086 Alpha occ. eigenvalues -- -7.23036 -7.22611 -7.22592 -7.22573 -7.22555 Alpha occ. eigenvalues -- -7.22524 -7.22504 -4.26184 -4.26052 -2.81608 Alpha occ. eigenvalues -- -2.81508 -2.81507 -2.81392 -2.81310 -2.81168 Alpha occ. eigenvalues -- -0.88751 -0.83648 -0.83133 -0.82614 -0.82490 Alpha occ. eigenvalues -- -0.78633 -0.49891 -0.48781 -0.43889 -0.42588 Alpha occ. eigenvalues -- -0.41861 -0.40231 -0.39597 -0.38570 -0.38317 Alpha occ. eigenvalues -- -0.36572 -0.35360 -0.35178 -0.34691 -0.34531 Alpha occ. eigenvalues -- -0.34160 -0.33761 -0.32874 -0.32514 Alpha virt. eigenvalues -- -0.09092 -0.07673 -0.04596 -0.00063 0.00892 Alpha virt. eigenvalues -- 0.01110 0.02493 0.03858 0.08292 0.11996 Alpha virt. eigenvalues -- 0.12715 0.14673 0.15206 0.17318 0.17545 Alpha virt. eigenvalues -- 0.20059 0.30574 0.32544 0.33575 0.34036 Alpha virt. eigenvalues -- 0.34435 0.34654 0.36841 0.39735 0.40516 Alpha virt. eigenvalues -- 0.42858 0.44688 0.44885 0.46880 0.47365 Alpha virt. eigenvalues -- 0.49594 0.50496 0.50615 0.52951 0.53192 Alpha virt. eigenvalues -- 0.54671 0.55997 0.58609 0.59075 0.60164 Alpha virt. eigenvalues -- 0.60416 0.60594 0.62041 0.63641 0.64316 Alpha virt. eigenvalues -- 0.66119 0.68126 0.74568 0.81592 0.82748 Alpha virt. eigenvalues -- 0.83801 0.85327 0.85393 0.85547 0.85711 Alpha virt. eigenvalues -- 0.85975 0.86401 0.90679 0.90893 0.92095 Alpha virt. eigenvalues -- 0.94071 0.94989 0.97831 1.02080 1.06393 Alpha virt. eigenvalues -- 1.19070 1.20266 1.22614 19.20107 19.45765 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.275148 -0.031710 0.203128 0.431093 0.383897 0.174389 2 Al -0.031710 11.242775 0.214969 -0.002404 -0.003579 0.181490 3 Br 0.203128 0.214969 6.839631 -0.014308 -0.016253 -0.047081 4 Br 0.431093 -0.002404 -0.014308 6.754995 -0.013663 -0.014187 5 Cl 0.383897 -0.003579 -0.016253 -0.013663 16.891626 -0.016109 6 Cl 0.174389 0.181490 -0.047081 -0.014187 -0.016109 16.983592 7 Cl -0.003383 0.390547 -0.014820 -0.000001 0.000031 -0.014582 8 Cl -0.003168 0.388551 -0.015615 0.000016 -0.000001 -0.015456 7 8 1 Al -0.003383 -0.003168 2 Al 0.390547 0.388551 3 Br -0.014820 -0.015615 4 Br -0.000001 0.000016 5 Cl 0.000031 -0.000001 6 Cl -0.014582 -0.015456 7 Cl 16.874390 -0.013064 8 Cl -0.013064 16.880381 Mulliken atomic charges: 1 1 Al 0.570605 2 Al 0.619360 3 Br -0.149653 4 Br -0.141540 5 Cl -0.225951 6 Cl -0.232057 7 Cl -0.219119 8 Cl -0.221645 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.570605 2 Al 0.619360 3 Br -0.149653 4 Br -0.141540 5 Cl -0.225951 6 Cl -0.232057 7 Cl -0.219119 8 Cl -0.221645 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 3336.0460 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3444 Y= -0.2459 Z= 0.1799 Tot= 0.4598 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.2820 YY= -116.2846 ZZ= -104.8379 XY= 0.9067 XZ= 0.4600 YZ= 0.5606 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.8139 YY= -3.8164 ZZ= 7.6303 XY= 0.9067 XZ= 0.4600 YZ= 0.5606 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -100.6162 YYY= -37.1279 ZZZ= 49.8596 XYY= -33.2376 XXY= -13.3227 XXZ= 21.4373 XZZ= -28.5662 YZZ= -10.6852 YYZ= 19.5979 XYZ= -0.3119 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3268.5032 YYYY= -1390.2443 ZZZZ= -650.4323 XXXY= 128.0512 XXXZ= 46.0422 YYYX= 154.0080 YYYZ= 16.6065 ZZZX= 35.0533 ZZZY= 17.3639 XXYY= -790.6596 XXZZ= -617.9373 YYZZ= -343.8975 XXYZ= 8.0528 YYXZ= 11.9092 ZZXY= 35.9640 N-N= 7.668906716215D+02 E-N=-7.117376445358D+03 KE= 2.329408400124D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 684 LenP2D= 4042. 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 0.006061461 0.015086556 -0.004649165 2 13 0.005904089 -0.002127190 -0.005135844 3 35 -0.001192768 -0.000729516 -0.006025095 4 35 0.005053414 0.005058355 -0.000111163 5 17 0.003766987 -0.021984405 0.001378515 6 17 -0.000296754 0.000050346 0.012836225 7 17 -0.014193937 -0.016875366 0.001834462 8 17 -0.005102492 0.021521219 -0.000127934 ------------------------------------------------------------------- Cartesian Forces: Max 0.021984405 RMS 0.009318894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022316612 RMS 0.007470027 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 0.07196 0.07575 0.10498 0.10951 Eigenvalues --- 0.12298 0.12724 0.12877 0.13267 0.13290 Eigenvalues --- 0.13344 0.16307 0.17080 0.17843 0.20550 Eigenvalues --- 0.20784 0.20896 0.25000 RFO step: Lambda=-1.02568784D-02 EMin= 2.30001779D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05250104 RMS(Int)= 0.00016308 Iteration 2 RMS(Cart)= 0.00023094 RMS(Int)= 0.00003999 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00003999 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.81289 -0.00652 0.00000 -0.08404 -0.08403 4.72887 R2 4.33492 -0.00715 0.00000 -0.05970 -0.05970 4.27522 R3 4.10385 -0.02232 0.00000 -0.10343 -0.10343 4.00041 R4 4.51859 -0.01116 0.00000 -0.08705 -0.08703 4.43156 R5 4.75181 -0.00529 0.00000 -0.06693 -0.06695 4.68486 R6 4.49473 -0.01063 0.00000 -0.08235 -0.08236 4.41236 R7 4.09254 -0.02212 0.00000 -0.10090 -0.10090 3.99163 R8 4.09617 -0.02210 0.00000 -0.10135 -0.10135 3.99481 A1 1.96331 -0.00148 0.00000 -0.00822 -0.00822 1.95508 A2 1.88508 0.00082 0.00000 0.00654 0.00643 1.89151 A3 1.54149 0.00334 0.00000 0.01576 0.01581 1.55729 A4 2.15250 -0.00099 0.00000 -0.00767 -0.00767 2.14483 A5 1.94804 -0.00126 0.00000 -0.00651 -0.00650 1.94154 A6 1.87509 0.00096 0.00000 0.00790 0.00781 1.88289 A7 1.55967 0.00306 0.00000 0.01164 0.01157 1.57123 A8 1.93186 -0.00018 0.00000 -0.00121 -0.00120 1.93066 A9 1.92049 -0.00035 0.00000 0.00061 0.00057 1.92106 A10 1.91309 0.00005 0.00000 0.00088 0.00089 1.91398 A11 1.89886 -0.00004 0.00000 0.00313 0.00311 1.90197 A12 2.14895 -0.00124 0.00000 -0.00870 -0.00871 2.14024 A13 1.53044 -0.00421 0.00000 -0.01593 -0.01593 1.51451 A14 1.65159 -0.00219 0.00000 -0.01147 -0.01144 1.64014 D1 1.96698 0.00028 0.00000 0.00028 0.00027 1.96724 D2 -1.88230 -0.00178 0.00000 -0.01237 -0.01245 -1.89475 D3 -0.00088 0.00040 0.00000 0.00168 0.00170 0.00082 D4 0.00093 -0.00043 0.00000 -0.00178 -0.00181 -0.00088 D5 -1.98138 -0.00005 0.00000 0.00145 0.00145 -1.97993 D6 1.89213 0.00158 0.00000 0.01074 0.01083 1.90296 D7 0.00088 -0.00041 0.00000 -0.00169 -0.00171 -0.00083 D8 1.93417 0.00085 0.00000 0.00375 0.00373 1.93789 D9 -1.91569 -0.00150 0.00000 -0.00958 -0.00959 -1.92528 D10 -0.00094 0.00043 0.00000 0.00180 0.00183 0.00088 D11 -1.95192 -0.00054 0.00000 -0.00144 -0.00143 -1.95335 D12 1.93613 0.00116 0.00000 0.00702 0.00705 1.94318 Item Value Threshold Converged? Maximum Force 0.022317 0.000450 NO RMS Force 0.007470 0.000300 NO Maximum Displacement 0.132257 0.001800 NO RMS Displacement 0.052479 0.001200 NO Predicted change in Energy=-5.447894D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.307393 0.511835 -0.185847 2 13 0 2.030343 -0.241363 -0.233925 3 35 0 0.422623 0.213836 1.597489 4 35 0 -2.875370 -1.117966 -0.127238 5 17 0 -1.791625 2.568967 -0.308766 6 17 0 0.328479 0.059216 -1.804013 7 17 0 3.434395 1.328135 -0.398372 8 17 0 2.595068 -2.278403 -0.213822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.422002 0.000000 3 Br 2.502408 2.479121 0.000000 4 Br 2.262352 4.984559 3.952864 0.000000 5 Cl 2.116927 4.744574 3.752778 3.847197 0.000000 6 Cl 2.345080 2.334922 3.406315 3.802890 3.609633 7 Cl 4.816230 2.112281 3.780991 6.772743 5.372055 8 Cl 4.797437 2.113965 3.769829 5.592834 6.538277 6 7 8 6 Cl 0.000000 7 Cl 3.637677 0.000000 8 Cl 3.623616 3.707512 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 -1.314918 0.508006 -0.185406 2 13 0 2.023276 -0.243288 -0.231368 3 35 0 0.415462 0.216897 1.598716 4 35 0 -2.881884 -1.122560 -0.121314 5 17 0 -1.800430 2.564427 -0.314990 6 17 0 0.321069 0.051115 -1.802253 7 17 0 3.426344 1.326530 -0.401083 8 17 0 2.589259 -2.279902 -0.204673 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5532263 0.2636540 0.2326432 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 783.3356796295 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 688 LenP2D= 4091. 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=37523836. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40999189 A.U. after 11 cycles Convg = 0.5911D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 688 LenP2D= 4091. 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 0.007532183 0.008549904 -0.003472167 2 13 0.000328300 -0.000828831 -0.003788611 3 35 -0.000969335 -0.000349949 0.000670107 4 35 -0.001408529 -0.001551231 0.000066798 5 17 0.000516910 -0.007155993 0.000430347 6 17 -0.000587306 -0.000172793 0.005496314 7 17 -0.004179367 -0.005287518 0.000600859 8 17 -0.001232856 0.006796410 -0.000003648 ------------------------------------------------------------------- Cartesian Forces: Max 0.008549904 RMS 0.003756587 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007097205 RMS 0.002636372 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= -6.86D-03 DEPred=-5.45D-03 R= 1.26D+00 SS= 1.41D+00 RLast= 2.49D-01 DXNew= 5.0454D-01 7.4813D-01 Trust test= 1.26D+00 RLast= 2.49D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.07084 0.07650 0.09960 0.10701 Eigenvalues --- 0.11719 0.12445 0.13127 0.13440 0.13472 Eigenvalues --- 0.13506 0.15707 0.16724 0.17705 0.18364 Eigenvalues --- 0.20654 0.20850 0.24991 RFO step: Lambda=-6.43329940D-04 EMin= 2.30000444D-03 Quartic linear search produced a step of 0.39179. Iteration 1 RMS(Cart)= 0.02557389 RMS(Int)= 0.00016171 Iteration 2 RMS(Cart)= 0.00019645 RMS(Int)= 0.00007632 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007632 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.72887 -0.00140 -0.03292 0.00995 -0.02292 4.70594 R2 4.27522 0.00210 -0.02339 0.05180 0.02841 4.30364 R3 4.00041 -0.00710 -0.04052 -0.00878 -0.04931 3.95110 R4 4.43156 -0.00537 -0.03410 -0.02394 -0.05802 4.37354 R5 4.68486 -0.00018 -0.02623 0.02388 -0.00238 4.68249 R6 4.41236 -0.00468 -0.03227 -0.01824 -0.05055 4.36182 R7 3.99163 -0.00675 -0.03953 -0.00675 -0.04629 3.94534 R8 3.99481 -0.00688 -0.03971 -0.00763 -0.04734 3.94747 A1 1.95508 -0.00110 -0.00322 -0.00630 -0.00952 1.94557 A2 1.89151 0.00089 0.00252 0.00752 0.00984 1.90134 A3 1.55729 0.00247 0.00619 0.01147 0.01772 1.57501 A4 2.14483 -0.00101 -0.00301 -0.00763 -0.01064 2.13418 A5 1.94154 -0.00105 -0.00255 -0.00628 -0.00881 1.93273 A6 1.88289 0.00090 0.00306 0.00739 0.01025 1.89314 A7 1.57123 0.00209 0.00453 0.00730 0.01171 1.58294 A8 1.93066 -0.00011 -0.00047 -0.00127 -0.00172 1.92894 A9 1.92106 -0.00025 0.00022 0.00088 0.00102 1.92209 A10 1.91398 0.00008 0.00035 0.00039 0.00077 1.91475 A11 1.90197 0.00004 0.00122 0.00313 0.00431 1.90628 A12 2.14024 -0.00096 -0.00341 -0.00628 -0.00971 2.13053 A13 1.51451 -0.00311 -0.00624 -0.01719 -0.02335 1.49116 A14 1.64014 -0.00145 -0.00448 -0.00158 -0.00608 1.63407 D1 1.96724 0.00012 0.00010 -0.00274 -0.00266 1.96458 D2 -1.89475 -0.00153 -0.00488 -0.01240 -0.01745 -1.91220 D3 0.00082 0.00036 0.00067 0.00012 0.00084 0.00166 D4 -0.00088 -0.00038 -0.00071 -0.00013 -0.00090 -0.00178 D5 -1.97993 -0.00006 0.00057 0.00287 0.00345 -1.97649 D6 1.90296 0.00147 0.00424 0.01239 0.01680 1.91976 D7 -0.00083 -0.00036 -0.00067 -0.00012 -0.00084 -0.00167 D8 1.93789 0.00056 0.00146 0.00306 0.00448 1.94237 D9 -1.92528 -0.00119 -0.00376 -0.00644 -0.01021 -1.93550 D10 0.00088 0.00039 0.00072 0.00013 0.00091 0.00179 D11 -1.95335 -0.00031 -0.00056 -0.00137 -0.00191 -1.95526 D12 1.94318 0.00090 0.00276 0.00418 0.00700 1.95018 Item Value Threshold Converged? Maximum Force 0.007097 0.000450 NO RMS Force 0.002636 0.000300 NO Maximum Displacement 0.061802 0.001800 NO RMS Displacement 0.025604 0.001200 NO Predicted change in Energy=-1.049867D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.274689 0.521285 -0.188258 2 13 0 2.008556 -0.238588 -0.237879 3 35 0 0.422186 0.220495 1.609413 4 35 0 -2.848591 -1.123779 -0.132715 5 17 0 -1.779978 2.546336 -0.312514 6 17 0 0.330051 0.066263 -1.792664 7 17 0 3.407672 1.302424 -0.401003 8 17 0 2.571314 -2.250179 -0.218875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.370395 0.000000 3 Br 2.490277 2.477864 0.000000 4 Br 2.277387 4.938269 3.942089 0.000000 5 Cl 2.090835 4.702591 3.735354 3.826749 0.000000 6 Cl 2.314379 2.308175 3.406817 3.778279 3.576847 7 Cl 4.751835 2.087787 3.758387 6.715599 5.335435 8 Cl 4.740642 2.088913 3.750416 5.536386 6.476811 6 7 8 6 Cl 0.000000 7 Cl 3.596744 0.000000 8 Cl 3.586917 3.654265 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 -1.283714 0.519846 -0.190418 2 13 0 1.998073 -0.246515 -0.236502 3 35 0 0.414238 0.231228 1.608231 4 35 0 -2.860604 -1.121762 -0.119454 5 17 0 -1.785373 2.544699 -0.331468 6 17 0 0.318719 0.048197 -1.792325 7 17 0 3.399886 1.290452 -0.414001 8 17 0 2.557129 -2.258913 -0.200867 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5578115 0.2673856 0.2367955 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 790.8614122471 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 692 LenP2D= 4108. 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=37523829. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41097979 A.U. after 11 cycles Convg = 0.4574D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 692 LenP2D= 4108. 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 0.002472939 -0.000988289 -0.000913579 2 13 -0.002612876 0.000085059 -0.001071458 3 35 -0.000595550 -0.000284125 0.000988451 4 35 0.000729620 0.000646597 -0.000009462 5 17 -0.001153003 0.001018071 -0.000050642 6 17 -0.000661568 -0.000266488 0.000968781 7 17 0.001151320 0.001120605 -0.000025219 8 17 0.000669118 -0.001331429 0.000113128 ------------------------------------------------------------------- Cartesian Forces: Max 0.002612876 RMS 0.001058752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001601035 RMS 0.000760436 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 1 2 3 DE= -9.88D-04 DEPred=-1.05D-03 R= 9.41D-01 SS= 1.41D+00 RLast= 1.28D-01 DXNew= 8.4853D-01 3.8528D-01 Trust test= 9.41D-01 RLast= 1.28D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.07089 0.07799 0.08718 0.10798 Eigenvalues --- 0.11749 0.12500 0.13422 0.13620 0.13668 Eigenvalues --- 0.13668 0.15481 0.16554 0.17598 0.20598 Eigenvalues --- 0.20831 0.22272 0.25428 RFO step: Lambda=-1.26659518D-04 EMin= 2.29989010D-03 Quartic linear search produced a step of 0.01758. Iteration 1 RMS(Cart)= 0.00932735 RMS(Int)= 0.00004421 Iteration 2 RMS(Cart)= 0.00004130 RMS(Int)= 0.00001766 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001766 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70594 -0.00018 -0.00040 -0.00470 -0.00509 4.70085 R2 4.30364 -0.00097 0.00050 -0.00924 -0.00874 4.29490 R3 3.95110 0.00127 -0.00087 0.00352 0.00265 3.95376 R4 4.37354 -0.00144 -0.00102 -0.01393 -0.01494 4.35860 R5 4.68249 0.00056 -0.00004 0.00542 0.00537 4.68786 R6 4.36182 -0.00074 -0.00089 -0.00835 -0.00924 4.35257 R7 3.94534 0.00160 -0.00081 0.00513 0.00431 3.94966 R8 3.94747 0.00146 -0.00083 0.00447 0.00364 3.95111 A1 1.94557 -0.00072 -0.00017 -0.00558 -0.00574 1.93983 A2 1.90134 0.00079 0.00017 0.00649 0.00662 1.90796 A3 1.57501 0.00104 0.00031 0.00647 0.00678 1.58179 A4 2.13418 -0.00074 -0.00019 -0.00555 -0.00573 2.12845 A5 1.93273 -0.00065 -0.00015 -0.00508 -0.00523 1.92750 A6 1.89314 0.00083 0.00018 0.00699 0.00713 1.90027 A7 1.58294 0.00073 0.00021 0.00299 0.00317 1.58612 A8 1.92894 -0.00011 -0.00003 -0.00184 -0.00186 1.92708 A9 1.92209 -0.00023 0.00002 0.00021 0.00022 1.92230 A10 1.91475 0.00015 0.00001 0.00033 0.00036 1.91511 A11 1.90628 0.00012 0.00008 0.00290 0.00297 1.90925 A12 2.13053 -0.00034 -0.00017 -0.00283 -0.00300 2.12753 A13 1.49116 -0.00111 -0.00041 -0.00699 -0.00738 1.48378 A14 1.63407 -0.00066 -0.00011 -0.00247 -0.00258 1.63149 D1 1.96458 -0.00010 -0.00005 -0.00506 -0.00511 1.95947 D2 -1.91220 -0.00107 -0.00031 -0.01201 -0.01236 -1.92455 D3 0.00166 0.00029 0.00001 -0.00137 -0.00134 0.00032 D4 -0.00178 -0.00031 -0.00002 0.00147 0.00144 -0.00034 D5 -1.97649 0.00014 0.00006 0.00567 0.00573 -1.97075 D6 1.91976 0.00100 0.00030 0.01156 0.01190 1.93166 D7 -0.00167 -0.00029 -0.00001 0.00138 0.00135 -0.00032 D8 1.94237 0.00015 0.00008 0.00265 0.00272 1.94509 D9 -1.93550 -0.00067 -0.00018 -0.00296 -0.00315 -1.93864 D10 0.00179 0.00031 0.00002 -0.00148 -0.00145 0.00034 D11 -1.95526 0.00013 -0.00003 -0.00072 -0.00075 -1.95601 D12 1.95018 0.00036 0.00012 0.00032 0.00046 1.95064 Item Value Threshold Converged? Maximum Force 0.001601 0.000450 NO RMS Force 0.000760 0.000300 NO Maximum Displacement 0.037017 0.001800 NO RMS Displacement 0.009327 0.001200 NO Predicted change in Energy=-6.408659D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.266033 0.525275 -0.189172 2 13 0 2.002054 -0.240524 -0.239970 3 35 0 0.420718 0.223702 1.614157 4 35 0 -2.829002 -1.123820 -0.133901 5 17 0 -1.792791 2.546312 -0.313244 6 17 0 0.328784 0.070014 -1.792016 7 17 0 3.408137 1.297439 -0.401178 8 17 0 2.564654 -2.254141 -0.219171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.356996 0.000000 3 Br 2.487583 2.480709 0.000000 4 Br 2.272761 4.912287 3.928384 0.000000 5 Cl 2.092237 4.708786 3.742862 3.817822 0.000000 6 Cl 2.306472 2.303282 3.410877 3.761143 3.580488 7 Cl 4.742263 2.090069 3.760208 6.695957 5.349493 8 Cl 4.732887 2.090839 3.754632 5.511481 6.483866 6 7 8 6 Cl 0.000000 7 Cl 3.594915 0.000000 8 Cl 3.588126 3.654902 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 -1.278759 0.519000 -0.192309 2 13 0 1.990392 -0.242499 -0.239102 3 35 0 0.410404 0.237859 1.612062 4 35 0 -2.839242 -1.131741 -0.118891 5 17 0 -1.808622 2.537930 -0.335913 6 17 0 0.314972 0.050128 -1.792307 7 17 0 3.394037 1.295832 -0.417172 8 17 0 2.555973 -2.254986 -0.198880 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5567141 0.2686062 0.2378160 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 791.2375520418 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 692 LenP2D= 4112. 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=37523829. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41106811 A.U. after 10 cycles Convg = 0.5080D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 692 LenP2D= 4112. 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 0.001660847 0.000204447 -0.000289341 2 13 -0.001275865 -0.000037058 -0.000345561 3 35 -0.000143708 -0.000200360 0.000490123 4 35 -0.000318016 -0.000367642 0.000014751 5 17 -0.000695404 0.000669108 -0.000043113 6 17 -0.000211865 -0.000188437 0.000111388 7 17 0.000620694 0.000627605 -0.000005483 8 17 0.000363317 -0.000707664 0.000067237 ------------------------------------------------------------------- Cartesian Forces: Max 0.001660847 RMS 0.000563195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000880445 RMS 0.000385030 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 1 2 3 4 DE= -8.83D-05 DEPred=-6.41D-05 R= 1.38D+00 SS= 1.41D+00 RLast= 3.44D-02 DXNew= 8.4853D-01 1.0324D-01 Trust test= 1.38D+00 RLast= 3.44D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.05525 0.07511 0.07760 0.10925 Eigenvalues --- 0.12493 0.13432 0.13552 0.13693 0.13730 Eigenvalues --- 0.13954 0.15113 0.16442 0.17562 0.18982 Eigenvalues --- 0.20682 0.20842 0.24320 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.60126356D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.63452 -0.63452 Iteration 1 RMS(Cart)= 0.00756909 RMS(Int)= 0.00004364 Iteration 2 RMS(Cart)= 0.00003484 RMS(Int)= 0.00002562 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002562 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.70085 0.00005 -0.00323 0.00108 -0.00215 4.69871 R2 4.29490 0.00049 -0.00555 0.01027 0.00473 4.29962 R3 3.95376 0.00082 0.00168 0.00254 0.00422 3.95798 R4 4.35860 -0.00035 -0.00948 0.00005 -0.00943 4.34917 R5 4.68786 0.00020 0.00341 0.00010 0.00351 4.69137 R6 4.35257 -0.00017 -0.00587 -0.00002 -0.00589 4.34668 R7 3.94966 0.00088 0.00274 0.00219 0.00493 3.95459 R8 3.95111 0.00078 0.00231 0.00174 0.00405 3.95516 A1 1.93983 -0.00035 -0.00364 -0.00193 -0.00557 1.93426 A2 1.90796 0.00048 0.00420 0.00311 0.00723 1.91519 A3 1.58179 0.00043 0.00430 0.00109 0.00539 1.58719 A4 2.12845 -0.00045 -0.00363 -0.00241 -0.00603 2.12242 A5 1.92750 -0.00032 -0.00332 -0.00176 -0.00507 1.92243 A6 1.90027 0.00048 0.00452 0.00301 0.00746 1.90773 A7 1.58612 0.00036 0.00201 0.00133 0.00333 1.58944 A8 1.92708 -0.00008 -0.00118 -0.00111 -0.00228 1.92480 A9 1.92230 -0.00012 0.00014 0.00011 0.00023 1.92253 A10 1.91511 0.00007 0.00023 -0.00009 0.00015 1.91525 A11 1.90925 0.00009 0.00188 0.00140 0.00328 1.91252 A12 2.12753 -0.00017 -0.00191 -0.00096 -0.00288 2.12465 A13 1.48378 -0.00045 -0.00468 -0.00124 -0.00590 1.47788 A14 1.63149 -0.00034 -0.00163 -0.00118 -0.00281 1.62868 D1 1.95947 -0.00007 -0.00324 -0.00153 -0.00477 1.95470 D2 -1.92455 -0.00058 -0.00784 -0.00382 -0.01172 -1.93627 D3 0.00032 0.00016 -0.00085 0.00025 -0.00058 -0.00026 D4 -0.00034 -0.00017 0.00091 -0.00027 0.00062 0.00028 D5 -1.97075 0.00009 0.00364 0.00167 0.00531 -1.96544 D6 1.93166 0.00057 0.00755 0.00387 0.01148 1.94314 D7 -0.00032 -0.00016 0.00085 -0.00025 0.00058 0.00026 D8 1.94509 0.00006 0.00173 0.00000 0.00171 1.94680 D9 -1.93864 -0.00038 -0.00200 -0.00232 -0.00432 -1.94296 D10 0.00034 0.00017 -0.00092 0.00027 -0.00063 -0.00028 D11 -1.95601 0.00010 -0.00048 0.00096 0.00049 -1.95552 D12 1.95064 0.00019 0.00029 0.00113 0.00143 1.95207 Item Value Threshold Converged? Maximum Force 0.000880 0.000450 NO RMS Force 0.000385 0.000300 NO Maximum Displacement 0.024759 0.001800 NO RMS Displacement 0.007573 0.001200 NO Predicted change in Energy=-2.775015D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.258351 0.530737 -0.190025 2 13 0 1.997260 -0.242813 -0.241923 3 35 0 0.421148 0.226013 1.617971 4 35 0 -2.816497 -1.126337 -0.134314 5 17 0 -1.805893 2.548579 -0.313821 6 17 0 0.328436 0.073213 -1.793021 7 17 0 3.409603 1.293228 -0.400565 8 17 0 2.560815 -2.258363 -0.218798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.346651 0.000000 3 Br 2.486448 2.482565 0.000000 4 Br 2.275262 4.895350 3.921951 0.000000 5 Cl 2.094472 4.718158 3.753112 3.815566 0.000000 6 Cl 2.301481 2.300163 3.415671 3.752444 3.587594 7 Cl 4.734502 2.092679 3.760890 6.685021 5.365149 8 Cl 4.729263 2.092980 3.758193 5.495826 6.494909 6 7 8 6 Cl 0.000000 7 Cl 3.594573 0.000000 8 Cl 3.591370 3.656129 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 -1.273855 0.521112 -0.193640 2 13 0 1.984799 -0.239751 -0.241932 3 35 0 0.409382 0.242557 1.615101 4 35 0 -2.825170 -1.141572 -0.117978 5 17 0 -1.829772 2.535278 -0.338222 6 17 0 0.312549 0.052897 -1.793926 7 17 0 3.390661 1.300216 -0.419017 8 17 0 2.556579 -2.252637 -0.198063 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5551064 0.2692112 0.2382429 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 791.0869669420 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T NBF= 124 NBsUse= 124 1.00D-06 NBFU= 124 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=37523822. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41109732 A.U. after 9 cycles Convg = 0.6897D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. 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 -0.000005945 0.000297103 0.000192517 2 13 0.000044030 -0.000150221 0.000157243 3 35 0.000035758 -0.000071498 -0.000043573 4 35 -0.000051107 -0.000034773 -0.000004975 5 17 -0.000139173 -0.000033103 -0.000010312 6 17 0.000065442 -0.000066927 -0.000295660 7 17 0.000020518 0.000058524 0.000003836 8 17 0.000030476 0.000000895 0.000000924 ------------------------------------------------------------------- Cartesian Forces: Max 0.000297103 RMS 0.000113334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000275233 RMS 0.000086503 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.92D-05 DEPred=-2.78D-05 R= 1.05D+00 SS= 1.41D+00 RLast= 2.96D-02 DXNew= 8.4853D-01 8.8757D-02 Trust test= 1.05D+00 RLast= 2.96D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.05157 0.07417 0.07765 0.11237 Eigenvalues --- 0.12480 0.13437 0.13635 0.13717 0.13742 Eigenvalues --- 0.13774 0.14564 0.16379 0.17347 0.18983 Eigenvalues --- 0.20702 0.20839 0.24650 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-7.21975401D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.12203 -0.17892 0.05689 Iteration 1 RMS(Cart)= 0.00129554 RMS(Int)= 0.00000115 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.69871 0.00003 0.00003 0.00012 0.00015 4.69885 R2 4.29962 0.00006 0.00107 -0.00070 0.00038 4.30000 R3 3.95798 0.00000 0.00036 -0.00015 0.00021 3.95819 R4 4.34917 0.00028 -0.00030 0.00208 0.00178 4.35095 R5 4.69137 -0.00004 0.00012 -0.00028 -0.00016 4.69121 R6 4.34668 0.00017 -0.00019 0.00133 0.00114 4.34781 R7 3.95459 0.00006 0.00036 0.00020 0.00055 3.95514 R8 3.95516 0.00001 0.00029 -0.00004 0.00025 3.95541 A1 1.93426 -0.00004 -0.00035 -0.00046 -0.00081 1.93344 A2 1.91519 0.00017 0.00051 0.00120 0.00171 1.91690 A3 1.58719 -0.00005 0.00027 -0.00026 0.00001 1.58719 A4 2.12242 -0.00015 -0.00041 -0.00078 -0.00119 2.12123 A5 1.92243 -0.00003 -0.00032 -0.00044 -0.00076 1.92167 A6 1.90773 0.00013 0.00051 0.00093 0.00143 1.90916 A7 1.58944 -0.00001 0.00023 -0.00001 0.00022 1.58966 A8 1.92480 -0.00002 -0.00017 -0.00032 -0.00049 1.92430 A9 1.92253 0.00001 0.00002 0.00031 0.00032 1.92285 A10 1.91525 -0.00001 0.00000 -0.00034 -0.00034 1.91491 A11 1.91252 0.00003 0.00023 0.00036 0.00059 1.91312 A12 2.12465 0.00000 -0.00018 0.00000 -0.00018 2.12447 A13 1.47788 0.00008 -0.00030 0.00053 0.00023 1.47810 A14 1.62868 -0.00002 -0.00020 -0.00026 -0.00045 1.62823 D1 1.95470 -0.00003 -0.00029 -0.00046 -0.00075 1.95395 D2 -1.93627 -0.00012 -0.00073 -0.00087 -0.00160 -1.93787 D3 -0.00026 0.00003 0.00001 0.00021 0.00021 -0.00005 D4 0.00028 -0.00003 -0.00001 -0.00022 -0.00023 0.00006 D5 -1.96544 0.00003 0.00032 0.00046 0.00078 -1.96467 D6 1.94314 0.00015 0.00072 0.00111 0.00183 1.94497 D7 0.00026 -0.00003 -0.00001 -0.00021 -0.00021 0.00005 D8 1.94680 -0.00005 0.00005 -0.00063 -0.00057 1.94623 D9 -1.94296 -0.00006 -0.00035 -0.00064 -0.00099 -1.94395 D10 -0.00028 0.00003 0.00001 0.00022 0.00023 -0.00006 D11 -1.95552 0.00006 0.00010 0.00062 0.00073 -1.95479 D12 1.95207 0.00005 0.00015 0.00061 0.00075 1.95283 Item Value Threshold Converged? Maximum Force 0.000275 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.005666 0.001800 NO RMS Displacement 0.001295 0.001200 NO Predicted change in Energy=-1.073996D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.258072 0.532058 -0.189949 2 13 0 1.997436 -0.243683 -0.241973 3 35 0 0.421515 0.225776 1.617808 4 35 0 -2.815676 -1.125791 -0.133971 5 17 0 -1.808891 2.549121 -0.313802 6 17 0 0.328733 0.073237 -1.793910 7 17 0 3.409862 1.292731 -0.400126 8 17 0 2.561613 -2.259192 -0.218572 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.347060 0.000000 3 Br 2.486525 2.482479 0.000000 4 Br 2.275462 4.894469 3.921080 0.000000 5 Cl 2.094585 4.721551 3.755498 3.814568 0.000000 6 Cl 2.302424 2.300764 3.416386 3.752382 3.590287 7 Cl 4.734174 2.092972 3.760409 6.684116 5.368553 8 Cl 4.730950 2.093112 3.758640 5.496089 6.498481 6 7 8 6 Cl 0.000000 7 Cl 3.594879 0.000000 8 Cl 3.592724 3.656316 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 -1.274132 0.521411 -0.193455 2 13 0 1.985051 -0.238967 -0.242089 3 35 0 0.409468 0.242278 1.614965 4 35 0 -2.823538 -1.143327 -0.117848 5 17 0 -1.834973 2.534358 -0.337627 6 17 0 0.312642 0.053537 -1.794830 7 17 0 3.389730 1.302567 -0.418382 8 17 0 2.559100 -2.251348 -0.198399 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5549836 0.2691720 0.2382005 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 790.9179328807 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. 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=37523829. SCF Done: E(RB3LYP) = -2352.41109889 A.U. after 7 cycles Convg = 0.4105D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. 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 -0.000028285 0.000211007 0.000108225 2 13 0.000082916 -0.000102139 0.000079613 3 35 0.000011746 -0.000033219 -0.000074942 4 35 -0.000029176 -0.000018644 -0.000007125 5 17 -0.000044079 -0.000083720 -0.000005192 6 17 0.000047099 -0.000021508 -0.000100001 7 17 -0.000035098 -0.000007397 0.000005399 8 17 -0.000005123 0.000055620 -0.000005977 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211007 RMS 0.000069198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000126974 RMS 0.000046589 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -1.57D-06 DEPred=-1.07D-06 R= 1.47D+00 SS= 1.41D+00 RLast= 4.85D-03 DXNew= 8.4853D-01 1.4553D-02 Trust test= 1.47D+00 RLast= 4.85D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.04147 0.07210 0.07720 0.08188 Eigenvalues --- 0.12490 0.13396 0.13608 0.13744 0.13766 Eigenvalues --- 0.13786 0.14432 0.16355 0.17188 0.20481 Eigenvalues --- 0.20741 0.20819 0.24608 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-2.57576065D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.83947 -0.88174 0.04097 0.00131 Iteration 1 RMS(Cart)= 0.00111498 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000059 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.69885 -0.00001 0.00022 -0.00058 -0.00036 4.69849 R2 4.30000 0.00003 0.00013 0.00029 0.00042 4.30042 R3 3.95819 -0.00007 0.00000 -0.00047 -0.00048 3.95772 R4 4.35095 0.00013 0.00191 -0.00022 0.00170 4.35265 R5 4.69121 -0.00004 -0.00029 -0.00021 -0.00050 4.69071 R6 4.34781 0.00006 0.00122 -0.00038 0.00083 4.34865 R7 3.95514 -0.00003 0.00025 -0.00027 -0.00001 3.95513 R8 3.95541 -0.00006 0.00003 -0.00035 -0.00032 3.95509 A1 1.93344 0.00000 -0.00044 -0.00015 -0.00059 1.93285 A2 1.91690 0.00009 0.00112 0.00049 0.00162 1.91852 A3 1.58719 -0.00006 -0.00023 -0.00012 -0.00035 1.58685 A4 2.12123 -0.00007 -0.00074 -0.00024 -0.00099 2.12024 A5 1.92167 -0.00001 -0.00042 -0.00019 -0.00061 1.92106 A6 1.90916 0.00006 0.00088 0.00024 0.00112 1.91029 A7 1.58966 -0.00004 0.00004 -0.00017 -0.00013 1.58953 A8 1.92430 -0.00001 -0.00031 -0.00012 -0.00043 1.92387 A9 1.92285 0.00002 0.00026 0.00020 0.00046 1.92332 A10 1.91491 -0.00002 -0.00029 -0.00019 -0.00049 1.91443 A11 1.91312 0.00002 0.00035 0.00014 0.00050 1.91361 A12 2.12447 0.00001 -0.00003 0.00007 0.00004 2.12451 A13 1.47810 0.00007 0.00045 0.00015 0.00059 1.47870 A14 1.62823 0.00003 -0.00026 0.00014 -0.00012 1.62811 D1 1.95395 -0.00002 -0.00042 -0.00039 -0.00081 1.95314 D2 -1.93787 -0.00004 -0.00083 -0.00041 -0.00123 -1.93910 D3 -0.00005 0.00001 0.00020 -0.00011 0.00009 0.00004 D4 0.00006 -0.00001 -0.00022 0.00012 -0.00010 -0.00004 D5 -1.96467 0.00002 0.00042 0.00036 0.00078 -1.96389 D6 1.94497 0.00007 0.00104 0.00064 0.00168 1.94664 D7 0.00005 -0.00001 -0.00020 0.00011 -0.00009 -0.00004 D8 1.94623 -0.00004 -0.00056 -0.00018 -0.00074 1.94549 D9 -1.94395 -0.00002 -0.00064 -0.00001 -0.00065 -1.94460 D10 -0.00006 0.00001 0.00022 -0.00012 0.00010 0.00004 D11 -1.95479 0.00004 0.00059 0.00011 0.00070 -1.95410 D12 1.95283 0.00002 0.00057 0.00005 0.00062 1.95345 Item Value Threshold Converged? Maximum Force 0.000127 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.004823 0.001800 NO RMS Displacement 0.001115 0.001200 YES Predicted change in Energy=-4.979468D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.257981 0.533301 -0.189735 2 13 0 1.997828 -0.244547 -0.241897 3 35 0 0.421843 0.225623 1.617299 4 35 0 -2.815145 -1.125265 -0.133646 5 17 0 -1.811443 2.549360 -0.313908 6 17 0 0.329168 0.073381 -1.794328 7 17 0 3.409921 1.292193 -0.399760 8 17 0 2.562330 -2.259790 -0.218520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.347844 0.000000 3 Br 2.486332 2.482216 0.000000 4 Br 2.275685 4.894087 3.920305 0.000000 5 Cl 2.094333 4.724579 3.757244 3.813499 0.000000 6 Cl 2.303321 2.301205 3.416279 3.752509 3.592260 7 Cl 4.733851 2.092964 3.759615 6.683290 5.371265 8 Cl 4.732543 2.092944 3.758882 5.496506 6.501301 6 7 8 6 Cl 0.000000 7 Cl 3.594630 0.000000 8 Cl 3.593587 3.656206 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 -1.274498 0.521766 -0.193119 2 13 0 1.985534 -0.238407 -0.242022 3 35 0 0.409539 0.242036 1.614537 4 35 0 -2.822283 -1.144795 -0.117752 5 17 0 -1.839397 2.533325 -0.337171 6 17 0 0.312960 0.054250 -1.795210 7 17 0 3.388791 1.304483 -0.417696 8 17 0 2.561328 -2.250124 -0.198785 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550041 0.2691458 0.2381629 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 790.8201844275 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 4 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. 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=37523829. SCF Done: E(RB3LYP) = -2352.41109944 A.U. after 7 cycles Convg = 0.3444D-08 -V/T = 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. 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 -0.000014927 0.000024791 0.000009043 2 13 0.000033983 -0.000030597 -0.000008215 3 35 -0.000008293 -0.000002132 -0.000022855 4 35 -0.000002320 0.000002940 -0.000007695 5 17 0.000002663 -0.000017916 -0.000003083 6 17 0.000010014 0.000011609 0.000031524 7 17 -0.000014510 -0.000003735 0.000005935 8 17 -0.000006611 0.000015039 -0.000004655 ------------------------------------------------------------------- Cartesian Forces: Max 0.000033983 RMS 0.000015632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000035195 RMS 0.000013909 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -5.45D-07 DEPred=-4.98D-07 R= 1.09D+00 Trust test= 1.09D+00 RLast= 4.34D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.03960 0.07131 0.07507 0.07855 Eigenvalues --- 0.12485 0.13408 0.13603 0.13742 0.13761 Eigenvalues --- 0.13873 0.14914 0.16354 0.17099 0.18315 Eigenvalues --- 0.20718 0.20814 0.23703 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.59473857D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.29904 -0.49599 0.19517 0.00291 -0.00113 Iteration 1 RMS(Cart)= 0.00018300 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 4.69849 -0.00001 -0.00014 0.00003 -0.00011 4.69837 R2 4.30042 0.00000 0.00003 -0.00001 0.00002 4.30044 R3 3.95772 -0.00002 -0.00019 0.00006 -0.00013 3.95759 R4 4.35265 0.00000 0.00016 -0.00002 0.00014 4.35278 R5 4.69071 0.00000 -0.00012 0.00016 0.00005 4.69075 R6 4.34865 -0.00001 0.00003 -0.00004 -0.00002 4.34863 R7 3.95513 -0.00001 -0.00012 0.00006 -0.00006 3.95507 R8 3.95509 -0.00002 -0.00015 0.00004 -0.00011 3.95498 A1 1.93285 0.00001 -0.00001 0.00002 0.00001 1.93287 A2 1.91852 0.00002 0.00014 0.00008 0.00023 1.91875 A3 1.58685 -0.00003 -0.00011 -0.00009 -0.00020 1.58665 A4 2.12024 -0.00001 -0.00006 -0.00001 -0.00007 2.12018 A5 1.92106 0.00001 -0.00003 0.00001 -0.00002 1.92104 A6 1.91029 0.00000 0.00005 -0.00004 0.00001 1.91030 A7 1.58953 -0.00003 -0.00008 -0.00012 -0.00020 1.58933 A8 1.92387 0.00000 -0.00003 -0.00004 -0.00007 1.92380 A9 1.92332 0.00001 0.00007 0.00005 0.00012 1.92344 A10 1.91443 -0.00001 -0.00008 -0.00004 -0.00012 1.91431 A11 1.91361 0.00001 0.00003 0.00004 0.00007 1.91368 A12 2.12451 0.00001 0.00005 0.00006 0.00011 2.12462 A13 1.47870 0.00003 0.00014 0.00007 0.00020 1.47890 A14 1.62811 0.00004 0.00006 0.00014 0.00019 1.62830 D1 1.95314 -0.00001 -0.00009 -0.00006 -0.00015 1.95299 D2 -1.93910 0.00001 -0.00005 0.00003 -0.00002 -1.93912 D3 0.00004 0.00000 -0.00001 -0.00003 -0.00005 -0.00001 D4 -0.00004 0.00000 0.00002 0.00004 0.00005 0.00001 D5 -1.96389 0.00000 0.00008 0.00004 0.00012 -1.96377 D6 1.94664 0.00001 0.00013 0.00009 0.00022 1.94686 D7 -0.00004 0.00000 0.00001 0.00003 0.00005 0.00001 D8 1.94549 -0.00002 -0.00011 -0.00007 -0.00017 1.94532 D9 -1.94460 0.00001 0.00000 0.00003 0.00003 -1.94457 D10 0.00004 0.00000 -0.00002 -0.00004 -0.00005 -0.00001 D11 -1.95410 0.00001 0.00006 0.00006 0.00012 -1.95397 D12 1.95345 0.00000 0.00004 -0.00002 0.00001 1.95347 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.000524 0.001800 YES RMS Displacement 0.000183 0.001200 YES Predicted change in Energy=-2.024392D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.4863 -DE/DX = 0.0 ! ! R2 R(1,4) 2.2757 -DE/DX = 0.0 ! ! R3 R(1,5) 2.0943 -DE/DX = 0.0 ! ! R4 R(1,6) 2.3033 -DE/DX = 0.0 ! ! R5 R(2,3) 2.4822 -DE/DX = 0.0 ! ! R6 R(2,6) 2.3012 -DE/DX = 0.0 ! ! R7 R(2,7) 2.093 -DE/DX = 0.0 ! ! R8 R(2,8) 2.0929 -DE/DX = 0.0 ! ! A1 A(3,1,4) 110.7444 -DE/DX = 0.0 ! ! A2 A(3,1,5) 109.9231 -DE/DX = 0.0 ! ! A3 A(3,1,6) 90.9196 -DE/DX = 0.0 ! ! A4 A(4,1,5) 121.481 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.0687 -DE/DX = 0.0 ! ! A6 A(5,1,6) 109.4515 -DE/DX = 0.0 ! ! A7 A(3,2,6) 91.0735 -DE/DX = 0.0 ! ! A8 A(3,2,7) 110.2296 -DE/DX = 0.0 ! ! A9 A(3,2,8) 110.1979 -DE/DX = 0.0 ! ! A10 A(6,2,7) 109.6885 -DE/DX = 0.0 ! ! A11 A(6,2,8) 109.642 -DE/DX = 0.0 ! ! A12 A(7,2,8) 121.7255 -DE/DX = 0.0 ! ! A13 A(1,3,2) 84.7232 -DE/DX = 0.0 ! ! A14 A(1,6,2) 93.2838 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) 111.9068 -DE/DX = 0.0 ! ! D2 D(5,1,3,2) -111.1023 -DE/DX = 0.0 ! ! D3 D(6,1,3,2) 0.0022 -DE/DX = 0.0 ! ! D4 D(3,1,6,2) -0.0024 -DE/DX = 0.0 ! ! D5 D(4,1,6,2) -112.5226 -DE/DX = 0.0 ! ! D6 D(5,1,6,2) 111.5345 -DE/DX = 0.0 ! ! D7 D(6,2,3,1) -0.0022 -DE/DX = 0.0 ! ! D8 D(7,2,3,1) 111.4683 -DE/DX = 0.0 ! ! D9 D(8,2,3,1) -111.4174 -DE/DX = 0.0 ! ! D10 D(3,2,6,1) 0.0024 -DE/DX = 0.0 ! ! D11 D(7,2,6,1) -111.9615 -DE/DX = 0.0 ! ! D12 D(8,2,6,1) 111.9246 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.257981 0.533301 -0.189735 2 13 0 1.997828 -0.244547 -0.241897 3 35 0 0.421843 0.225623 1.617299 4 35 0 -2.815145 -1.125265 -0.133646 5 17 0 -1.811443 2.549360 -0.313908 6 17 0 0.329168 0.073381 -1.794328 7 17 0 3.409921 1.292193 -0.399760 8 17 0 2.562330 -2.259790 -0.218520 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.347844 0.000000 3 Br 2.486332 2.482216 0.000000 4 Br 2.275685 4.894087 3.920305 0.000000 5 Cl 2.094333 4.724579 3.757244 3.813499 0.000000 6 Cl 2.303321 2.301205 3.416279 3.752509 3.592260 7 Cl 4.733851 2.092964 3.759615 6.683290 5.371265 8 Cl 4.732543 2.092944 3.758882 5.496506 6.501301 6 7 8 6 Cl 0.000000 7 Cl 3.594630 0.000000 8 Cl 3.593587 3.656206 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 -1.274498 0.521766 -0.193119 2 13 0 1.985534 -0.238407 -0.242022 3 35 0 0.409539 0.242036 1.614537 4 35 0 -2.822283 -1.144795 -0.117752 5 17 0 -1.839397 2.533325 -0.337171 6 17 0 0.312960 0.054250 -1.795210 7 17 0 3.388791 1.304483 -0.417696 8 17 0 2.561328 -2.250124 -0.198785 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550041 0.2691458 0.2381629 ********************************************************************** 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 -- -101.59197-101.53749-101.53708-101.53698 -56.16140 Alpha occ. eigenvalues -- -56.16106 -9.52764 -9.47126 -9.47084 -9.47076 Alpha occ. eigenvalues -- -7.28576 -7.28468 -7.28131 -7.23090 -7.23048 Alpha occ. eigenvalues -- -7.23040 -7.22620 -7.22600 -7.22580 -7.22571 Alpha occ. eigenvalues -- -7.22559 -7.22551 -4.25042 -4.24904 -2.80435 Alpha occ. eigenvalues -- -2.80359 -2.80322 -2.80232 -2.80175 -2.80028 Alpha occ. eigenvalues -- -0.90104 -0.84317 -0.83838 -0.83121 -0.82859 Alpha occ. eigenvalues -- -0.77972 -0.50589 -0.49659 -0.44597 -0.43211 Alpha occ. eigenvalues -- -0.42671 -0.40575 -0.39825 -0.39202 -0.38528 Alpha occ. eigenvalues -- -0.36605 -0.35884 -0.35621 -0.35052 -0.34867 Alpha occ. eigenvalues -- -0.34403 -0.33880 -0.32220 -0.31884 Alpha virt. eigenvalues -- -0.06710 -0.05432 -0.03098 0.01313 0.01840 Alpha virt. eigenvalues -- 0.02906 0.02972 0.04922 0.08647 0.11694 Alpha virt. eigenvalues -- 0.13434 0.14710 0.15640 0.17578 0.18226 Alpha virt. eigenvalues -- 0.20601 0.29663 0.32481 0.33239 0.33570 Alpha virt. eigenvalues -- 0.33705 0.34491 0.36734 0.39390 0.39702 Alpha virt. eigenvalues -- 0.43021 0.43556 0.44021 0.46707 0.47135 Alpha virt. eigenvalues -- 0.49452 0.50941 0.51698 0.53547 0.53894 Alpha virt. eigenvalues -- 0.56053 0.57060 0.58873 0.59651 0.60949 Alpha virt. eigenvalues -- 0.61462 0.62796 0.64016 0.64573 0.65286 Alpha virt. eigenvalues -- 0.66665 0.68793 0.74487 0.81034 0.82830 Alpha virt. eigenvalues -- 0.83893 0.85056 0.85181 0.85418 0.85528 Alpha virt. eigenvalues -- 0.85964 0.87226 0.91796 0.92490 0.93951 Alpha virt. eigenvalues -- 0.96243 0.97546 1.00933 1.05252 1.09475 Alpha virt. eigenvalues -- 1.23095 1.24788 1.27599 19.27187 19.58426 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.308545 -0.041196 0.216800 0.443719 0.413484 0.191400 2 Al -0.041196 11.287628 0.220299 -0.002384 -0.004827 0.196563 3 Br 0.216800 0.220299 6.802544 -0.017962 -0.017853 -0.048789 4 Br 0.443719 -0.002384 -0.017962 6.761959 -0.017210 -0.018350 5 Cl 0.413484 -0.004827 -0.017853 -0.017210 16.829459 -0.018471 6 Cl 0.191400 0.196563 -0.048789 -0.018350 -0.018471 16.896853 7 Cl -0.004093 0.418383 -0.017777 -0.000002 0.000043 -0.018328 8 Cl -0.004022 0.417743 -0.017891 0.000021 -0.000002 -0.018468 7 8 1 Al -0.004093 -0.004022 2 Al 0.418383 0.417743 3 Br -0.017777 -0.017891 4 Br -0.000002 0.000021 5 Cl 0.000043 -0.000002 6 Cl -0.018328 -0.018468 7 Cl 16.823017 -0.017311 8 Cl -0.017311 16.822956 Mulliken atomic charges: 1 1 Al 0.475362 2 Al 0.507791 3 Br -0.119371 4 Br -0.149790 5 Cl -0.184623 6 Cl -0.162410 7 Cl -0.183933 8 Cl -0.183026 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.475362 2 Al 0.507791 3 Br -0.119371 4 Br -0.149790 5 Cl -0.184623 6 Cl -0.162410 7 Cl -0.183933 8 Cl -0.183026 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 3152.3825 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1130 Y= 0.0672 Z= -0.0435 Tot= 0.1386 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.2282 YY= -114.3330 ZZ= -103.5557 XY= 0.2115 XZ= 0.3042 YZ= 0.5662 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8559 YY= -2.9607 ZZ= 7.8166 XY= 0.2115 XZ= 0.3042 YZ= 0.5662 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -90.4065 YYY= -34.6097 ZZZ= 48.6389 XYY= -30.2223 XXY= -11.2546 XXZ= 21.1854 XZZ= -26.3926 YZZ= -10.2214 YYZ= 19.2203 XYZ= -0.1728 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3051.0684 YYYY= -1300.6831 ZZZZ= -635.7230 XXXY= 117.5485 XXXZ= 41.7113 YYYX= 138.7905 YYYZ= 17.5565 ZZZX= 32.4165 ZZZY= 18.7644 XXYY= -733.8985 XXZZ= -583.4192 YYZZ= -327.4015 XXYZ= 8.2420 YYXZ= 10.7560 ZZXY= 33.8552 N-N= 7.908201844275D+02 E-N=-7.165695451731D+03 KE= 2.329887250511D+03 1\1\GINC-CX1-7-36-2\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\26-Feb-2013\ 0\\# opt b3lyp/gen geom=connectivity pseudo=read gfinput\\Al2Br2Cl4 Is omer 4 6-31G GEN Optimisation TF\\0,1\Al,-1.2579814889,0.5333011976,-0 .189735233\Al,1.9978276935,-0.2445470533,-0.2418968939\Br,0.4218432988 ,0.2256231449,1.6172987015\Br,-2.815144554,-1.1252646313,-0.1336455158 \Cl,-1.8114433522,2.5493597552,-0.3139081225\Cl,0.3291684602,0.0733813 242,-1.7943281911\Cl,3.409921147,1.2921933735,-0.3997596228\Cl,2.56232 97956,-2.2597901109,-0.2185201223\\Version=EM64L-G09RevC.01\State=1-A\ HF=-2352.4110994\RMSD=3.444e-09\RMSF=1.563e-05\Dipole=0.0446489,0.0263 792,-0.0167953\Quadrupole=-3.6090905,-2.210782,5.8198725,0.1623057,0.2 16543,0.337569\PG=C01 [X(Al2Br2Cl4)]\\@ A COMPUTER IS LIKE A HORSE, IT WILL SENSE WEAKNESS. -- GREG WETTSTEIN Job cpu time: 0 days 0 hours 4 minutes 6.4 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Feb 26 15:57:41 2013.