Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/101093/Gau-22203.inp" -scrdir="/home/scan-user-1/run/101093/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 22204. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 20-Oct-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8131002.cx1b/rwf ----------------------------------------------------- # opt b3lyp/gen geom=connectivity pseudo=read gfinput ----------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------------------------------- Al2Cl4Br2 Isomer 2 (1 Bridging Bromide) Symmetry Optimisation ------------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -1.98571 0.23831 0.24185 Al 1.27485 -0.52191 0.19307 Br -0.4094 -0.24232 -1.61446 Cl -2.56203 2.2498 0.19891 Cl -3.38877 -1.30471 0.41781 Cl 1.84102 -2.53302 0.33724 Cl -0.31304 -0.05493 1.79471 Br 2.82166 1.14562 0.11785 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.4823 estimate D2E/DX2 ! ! R2 R(1,4) 2.0929 estimate D2E/DX2 ! ! R3 R(1,5) 2.093 estimate D2E/DX2 ! ! R4 R(1,7) 2.3011 estimate D2E/DX2 ! ! R5 R(2,3) 2.4864 estimate D2E/DX2 ! ! R6 R(2,6) 2.0942 estimate D2E/DX2 ! ! R7 R(2,7) 2.3032 estimate D2E/DX2 ! ! R8 R(2,8) 2.2757 estimate D2E/DX2 ! ! A1 A(3,1,4) 110.2198 estimate D2E/DX2 ! ! A2 A(3,1,5) 110.2321 estimate D2E/DX2 ! ! A3 A(3,1,7) 91.0532 estimate D2E/DX2 ! ! A4 A(4,1,5) 121.7157 estimate D2E/DX2 ! ! A5 A(4,1,7) 109.6634 estimate D2E/DX2 ! ! A6 A(5,1,7) 109.6701 estimate D2E/DX2 ! ! A7 A(3,2,6) 109.9473 estimate D2E/DX2 ! ! A8 A(3,2,7) 90.9008 estimate D2E/DX2 ! ! A9 A(3,2,8) 110.732 estimate D2E/DX2 ! ! A10 A(6,2,7) 109.464 estimate D2E/DX2 ! ! A11 A(6,2,8) 121.4787 estimate D2E/DX2 ! ! A12 A(7,2,8) 110.0613 estimate D2E/DX2 ! ! A13 A(1,3,2) 84.7377 estimate D2E/DX2 ! ! A14 A(1,7,2) 93.3084 estimate D2E/DX2 ! ! D1 D(4,1,3,2) 111.4185 estimate D2E/DX2 ! ! D2 D(5,1,3,2) -111.4582 estimate D2E/DX2 ! ! D3 D(7,1,3,2) -0.0152 estimate D2E/DX2 ! ! D4 D(3,1,7,2) 0.0164 estimate D2E/DX2 ! ! D5 D(4,1,7,2) -111.9249 estimate D2E/DX2 ! ! D6 D(5,1,7,2) 111.972 estimate D2E/DX2 ! ! D7 D(6,2,3,1) 111.1295 estimate D2E/DX2 ! ! D8 D(7,2,3,1) 0.0152 estimate D2E/DX2 ! ! D9 D(8,2,3,1) -111.8715 estimate D2E/DX2 ! ! D10 D(3,2,7,1) -0.0164 estimate D2E/DX2 ! ! D11 D(6,2,7,1) -111.5739 estimate D2E/DX2 ! ! D12 D(8,2,7,1) 112.4817 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 -1.985709 0.238311 0.241853 2 13 0 1.274853 -0.521909 0.193073 3 35 0 -0.409400 -0.242320 -1.614458 4 17 0 -2.562027 2.249802 0.198909 5 17 0 -3.388765 -1.304714 0.417806 6 17 0 1.841015 -2.533017 0.337238 7 17 0 -0.313040 -0.054934 1.794705 8 35 0 2.821658 1.145619 0.117852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348370 0.000000 3 Br 2.482266 2.486372 0.000000 4 Cl 2.092865 4.733293 3.759358 0.000000 5 Cl 2.092953 4.734197 3.759707 3.655953 0.000000 6 Cl 4.725799 2.094249 3.757762 6.502405 5.372692 7 Cl 2.301122 2.303192 3.415668 3.593928 3.594146 8 Br 4.893808 2.275723 3.920078 5.496349 6.683073 6 7 8 6 Cl 0.000000 7 Cl 3.592361 0.000000 8 Br 3.813418 3.752265 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 -1.985709 -0.238311 -0.241853 2 13 0 1.274853 0.521909 -0.193073 3 35 0 -0.409400 0.242320 1.614458 4 17 0 -2.562027 -2.249802 -0.198909 5 17 0 -3.388765 1.304714 -0.417806 6 17 0 1.841015 2.533017 -0.337238 7 17 0 -0.313040 0.054934 -1.794705 8 35 0 2.821658 -1.145619 -0.117852 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550024 0.2691446 0.2381443 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 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 17 No pseudopotential on this center. 8 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 ====================================================================================================== 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 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 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 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 **** There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.8054756274 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.79D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41109944 A.U. after 12 cycles NFock= 12 Conv=0.68D-08 -V/T= 2.0097 ********************************************************************** 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 -- -101.59196-101.53751-101.53706-101.53700 -56.16139 Alpha occ. eigenvalues -- -56.16106 -9.52764 -9.47128 -9.47083 -9.47078 Alpha occ. eigenvalues -- -7.28576 -7.28467 -7.28130 -7.23092 -7.23046 Alpha occ. eigenvalues -- -7.23042 -7.22623 -7.22602 -7.22578 -7.22573 Alpha occ. eigenvalues -- -7.22558 -7.22553 -4.25041 -4.24903 -2.80434 Alpha occ. eigenvalues -- -2.80359 -2.80321 -2.80232 -2.80175 -2.80027 Alpha occ. eigenvalues -- -0.90105 -0.84317 -0.83840 -0.83122 -0.82859 Alpha occ. eigenvalues -- -0.77970 -0.50591 -0.49657 -0.44597 -0.43212 Alpha occ. eigenvalues -- -0.42672 -0.40577 -0.39826 -0.39198 -0.38526 Alpha occ. eigenvalues -- -0.36604 -0.35885 -0.35622 -0.35053 -0.34868 Alpha occ. eigenvalues -- -0.34405 -0.33880 -0.32218 -0.31882 Alpha virt. eigenvalues -- -0.06710 -0.05431 -0.03100 0.01314 0.01846 Alpha virt. eigenvalues -- 0.02907 0.02973 0.04918 0.08646 0.11696 Alpha virt. eigenvalues -- 0.13434 0.14708 0.15640 0.17580 0.18226 Alpha virt. eigenvalues -- 0.20598 0.29666 0.32481 0.33238 0.33572 Alpha virt. eigenvalues -- 0.33705 0.34490 0.36737 0.39389 0.39704 Alpha virt. eigenvalues -- 0.43017 0.43557 0.44023 0.46708 0.47135 Alpha virt. eigenvalues -- 0.49448 0.50943 0.51697 0.53547 0.53894 Alpha virt. eigenvalues -- 0.56051 0.57061 0.58872 0.59652 0.60950 Alpha virt. eigenvalues -- 0.61464 0.62795 0.64017 0.64571 0.65288 Alpha virt. eigenvalues -- 0.66664 0.68782 0.74486 0.81034 0.82832 Alpha virt. eigenvalues -- 0.83894 0.85056 0.85180 0.85417 0.85526 Alpha virt. eigenvalues -- 0.85962 0.87229 0.91796 0.92492 0.93952 Alpha virt. eigenvalues -- 0.96244 0.97547 1.00937 1.05255 1.09481 Alpha virt. eigenvalues -- 1.23096 1.24791 1.27604 19.27178 19.58439 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.287548 -0.041162 0.220294 0.417768 0.418387 -0.004826 2 Al -0.041162 11.308451 0.216792 -0.004022 -0.004089 0.413515 3 Br 0.220294 0.216792 6.802687 -0.017867 -0.017773 -0.017827 4 Cl 0.417768 -0.004022 -0.017867 16.822825 -0.017323 -0.000002 5 Cl 0.418387 -0.004089 -0.017773 -0.017323 16.823062 0.000043 6 Cl -0.004826 0.413515 -0.017827 -0.000002 0.000043 16.829319 7 Cl 0.196572 0.191435 -0.048850 -0.018448 -0.018349 -0.018463 8 Br -0.002379 0.443698 -0.017973 0.000021 -0.000002 -0.017215 7 8 1 Al 0.196572 -0.002379 2 Al 0.191435 0.443698 3 Br -0.048850 -0.017973 4 Cl -0.018448 0.000021 5 Cl -0.018349 -0.000002 6 Cl -0.018463 -0.017215 7 Cl 16.896860 -0.018361 8 Br -0.018361 6.762061 Mulliken charges: 1 1 Al 0.507797 2 Al 0.475381 3 Br -0.119483 4 Cl -0.182951 5 Cl -0.183955 6 Cl -0.184544 7 Cl -0.162396 8 Br -0.149849 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.507797 2 Al 0.475381 3 Br -0.119483 4 Cl -0.182951 5 Cl -0.183955 6 Cl -0.184544 7 Cl -0.162396 8 Br -0.149849 Electronic spatial extent (au): = 3152.7425 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1132 Y= 0.0681 Z= -0.0432 Tot= 0.1390 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.2316 YY= -114.3284 ZZ= -103.5576 XY= -0.2060 XZ= -0.3052 YZ= 0.5656 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8591 YY= -2.9558 ZZ= 7.8149 XY= -0.2060 XZ= -0.3052 YZ= 0.5656 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 90.3911 YYY= -34.6269 ZZZ= 48.6285 XYY= 30.2125 XXY= -11.2654 XXZ= 21.1894 XZZ= 26.3881 YZZ= -10.2267 YYZ= 19.2155 XYZ= 0.1728 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3051.6473 YYYY= -1300.6541 ZZZZ= -635.6042 XXXY= -117.5600 XXXZ= -41.7162 YYYX= -138.8108 YYYZ= 17.5767 ZZZX= -32.4127 ZZZY= 18.7797 XXYY= -733.9827 XXZZ= -583.4757 YYZZ= -327.3757 XXYZ= 8.2491 YYXZ= -10.7539 ZZXY= -33.8691 N-N= 7.908054756274D+02 E-N=-7.165666245666D+03 KE= 2.329887597129D+03 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 -0.000021101 -0.000007520 0.000002323 2 13 0.000008751 0.000019201 -0.000022654 3 35 0.000002086 0.000000134 0.000001706 4 17 0.000013691 0.000005634 0.000000578 5 17 0.000005251 -0.000002980 -0.000012973 6 17 -0.000004933 -0.000003050 0.000000060 7 17 -0.000007748 -0.000002023 0.000023608 8 35 0.000004002 -0.000009395 0.000007352 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023608 RMS 0.000010628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019909 RMS 0.000008607 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.07978 0.08125 0.09990 0.11414 Eigenvalues --- 0.13680 0.13738 0.13744 0.13754 0.14689 Eigenvalues --- 0.15114 0.16059 0.16623 0.17701 0.25000 Eigenvalues --- 0.25702 0.25802 0.25809 RFO step: Lambda=-1.88246601D-08 EMin= 2.30000164D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00027249 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.69080 0.00000 0.00000 0.00000 0.00000 4.69080 R2 3.95494 0.00000 0.00000 0.00000 0.00000 3.95494 R3 3.95511 0.00000 0.00000 -0.00001 -0.00001 3.95510 R4 4.34849 0.00001 0.00000 0.00005 0.00005 4.34855 R5 4.69856 -0.00001 0.00000 -0.00007 -0.00007 4.69849 R6 3.95756 0.00000 0.00000 0.00000 0.00000 3.95756 R7 4.35240 0.00002 0.00000 0.00012 0.00012 4.35252 R8 4.30049 0.00000 0.00000 -0.00003 -0.00003 4.30046 A1 1.92370 -0.00001 0.00000 -0.00009 -0.00009 1.92361 A2 1.92391 -0.00001 0.00000 -0.00007 -0.00007 1.92384 A3 1.58918 0.00001 0.00000 0.00002 0.00002 1.58920 A4 2.12434 0.00002 0.00000 0.00011 0.00011 2.12445 A5 1.91399 -0.00001 0.00000 -0.00006 -0.00006 1.91392 A6 1.91411 0.00000 0.00000 0.00006 0.00006 1.91417 A7 1.91894 0.00000 0.00000 -0.00004 -0.00004 1.91891 A8 1.58652 0.00000 0.00000 0.00002 0.00002 1.58654 A9 1.93264 0.00001 0.00000 0.00008 0.00008 1.93272 A10 1.91051 -0.00001 0.00000 -0.00009 -0.00009 1.91041 A11 2.12020 0.00000 0.00000 -0.00003 -0.00003 2.12017 A12 1.92093 0.00001 0.00000 0.00007 0.00007 1.92100 A13 1.47895 0.00000 0.00000 0.00001 0.00001 1.47896 A14 1.62854 -0.00001 0.00000 -0.00005 -0.00005 1.62849 D1 1.94462 -0.00001 0.00000 0.00012 0.00012 1.94473 D2 -1.94531 -0.00001 0.00000 0.00013 0.00013 -1.94518 D3 -0.00027 0.00000 0.00000 0.00019 0.00019 -0.00007 D4 0.00029 0.00000 0.00000 -0.00021 -0.00021 0.00008 D5 -1.95346 0.00001 0.00000 -0.00011 -0.00011 -1.95357 D6 1.95428 -0.00001 0.00000 -0.00026 -0.00026 1.95402 D7 1.93958 -0.00001 0.00000 -0.00029 -0.00029 1.93929 D8 0.00027 0.00000 0.00000 -0.00019 -0.00019 0.00007 D9 -1.95253 -0.00001 0.00000 -0.00029 -0.00029 -1.95282 D10 -0.00029 0.00000 0.00000 0.00021 0.00021 -0.00008 D11 -1.94733 0.00000 0.00000 0.00025 0.00025 -1.94708 D12 1.96318 0.00001 0.00000 0.00031 0.00031 1.96348 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000737 0.001800 YES RMS Displacement 0.000272 0.001200 YES Predicted change in Energy=-9.412401D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.4823 -DE/DX = 0.0 ! ! R2 R(1,4) 2.0929 -DE/DX = 0.0 ! ! R3 R(1,5) 2.093 -DE/DX = 0.0 ! ! R4 R(1,7) 2.3011 -DE/DX = 0.0 ! ! R5 R(2,3) 2.4864 -DE/DX = 0.0 ! ! R6 R(2,6) 2.0942 -DE/DX = 0.0 ! ! R7 R(2,7) 2.3032 -DE/DX = 0.0 ! ! R8 R(2,8) 2.2757 -DE/DX = 0.0 ! ! A1 A(3,1,4) 110.2198 -DE/DX = 0.0 ! ! A2 A(3,1,5) 110.2321 -DE/DX = 0.0 ! ! A3 A(3,1,7) 91.0532 -DE/DX = 0.0 ! ! A4 A(4,1,5) 121.7157 -DE/DX = 0.0 ! ! A5 A(4,1,7) 109.6634 -DE/DX = 0.0 ! ! A6 A(5,1,7) 109.6701 -DE/DX = 0.0 ! ! A7 A(3,2,6) 109.9473 -DE/DX = 0.0 ! ! A8 A(3,2,7) 90.9008 -DE/DX = 0.0 ! ! A9 A(3,2,8) 110.732 -DE/DX = 0.0 ! ! A10 A(6,2,7) 109.464 -DE/DX = 0.0 ! ! A11 A(6,2,8) 121.4787 -DE/DX = 0.0 ! ! A12 A(7,2,8) 110.0613 -DE/DX = 0.0 ! ! A13 A(1,3,2) 84.7377 -DE/DX = 0.0 ! ! A14 A(1,7,2) 93.3084 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) 111.4185 -DE/DX = 0.0 ! ! D2 D(5,1,3,2) -111.4582 -DE/DX = 0.0 ! ! D3 D(7,1,3,2) -0.0152 -DE/DX = 0.0 ! ! D4 D(3,1,7,2) 0.0164 -DE/DX = 0.0 ! ! D5 D(4,1,7,2) -111.9249 -DE/DX = 0.0 ! ! D6 D(5,1,7,2) 111.972 -DE/DX = 0.0 ! ! D7 D(6,2,3,1) 111.1295 -DE/DX = 0.0 ! ! D8 D(7,2,3,1) 0.0152 -DE/DX = 0.0 ! ! D9 D(8,2,3,1) -111.8715 -DE/DX = 0.0 ! ! D10 D(3,2,7,1) -0.0164 -DE/DX = 0.0 ! ! D11 D(6,2,7,1) -111.5739 -DE/DX = 0.0 ! ! D12 D(8,2,7,1) 112.4817 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.985709 0.238311 0.241853 2 13 0 1.274853 -0.521909 0.193073 3 35 0 -0.409400 -0.242320 -1.614458 4 17 0 -2.562027 2.249802 0.198909 5 17 0 -3.388765 -1.304714 0.417806 6 17 0 1.841015 -2.533017 0.337238 7 17 0 -0.313040 -0.054934 1.794705 8 35 0 2.821658 1.145619 0.117852 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348370 0.000000 3 Br 2.482266 2.486372 0.000000 4 Cl 2.092865 4.733293 3.759358 0.000000 5 Cl 2.092953 4.734197 3.759707 3.655953 0.000000 6 Cl 4.725799 2.094249 3.757762 6.502405 5.372692 7 Cl 2.301122 2.303192 3.415668 3.593928 3.594146 8 Br 4.893808 2.275723 3.920078 5.496349 6.683073 6 7 8 6 Cl 0.000000 7 Cl 3.592361 0.000000 8 Br 3.813418 3.752265 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 -1.985709 -0.238311 -0.241853 2 13 0 1.274853 0.521909 -0.193073 3 35 0 -0.409400 0.242320 1.614458 4 17 0 -2.562027 -2.249802 -0.198909 5 17 0 -3.388765 1.304714 -0.417806 6 17 0 1.841015 2.533017 -0.337238 7 17 0 -0.313040 0.054934 -1.794705 8 35 0 2.821658 -1.145619 -0.117852 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550024 0.2691446 0.2381443 1\1\GINC-CX1-6-1-1\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\20-Oct-2014\0 \\# opt b3lyp/gen geom=connectivity pseudo=read gfinput\\Al2Cl4Br2 Iso mer 2 (1 Bridging Bromide) Symmetry Optimisation\\0,1\Al,-1.985709,0.2 38311,0.241853\Al,1.274853,-0.521909,0.193073\Br,-0.4094,-0.24232,-1.6 14458\Cl,-2.562027,2.249802,0.198909\Cl,-3.388765,-1.304714,0.417806\C l,1.841015,-2.533017,0.337238\Cl,-0.31304,-0.054934,1.794705\Br,2.8216 58,1.145619,0.117852\\Version=ES64L-G09RevD.01\State=1-A\HF=-2352.4110 994\RMSD=6.787e-09\RMSF=1.063e-05\Dipole=-0.0445181,-0.0267951,0.01699 77\Quadrupole=-3.6126011,-2.1975952,5.8101963,0.1531634,0.2269393,0.42 05452\PG=C01 [X(Al2Br2Cl4)]\\@ WE ARE PERHAPS NOT FAR REMOVED FROM THE TIME WHEN WE SHALL BE ABLE TO SUBMIT THE BULK OF CHEMICAL PHENOMENA TO CALCULATION. -- JOSEPH LOUIS GAY-LUSSAC MEMOIRES DE LA SOCIETE D'ARCUEIL, 2, 207 (1808) Job cpu time: 0 days 0 hours 0 minutes 26.2 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 20 18:25:43 2014.