Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/101188/Gau-32688.inp" -scrdir="/home/scan-user-1/run/101188/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 32689. 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 21-Oct-2014 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.8134715.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; --------------------------------------------------------- Al2Cl4Br6 Dimer with trans Bromines Symmetry Optimisation --------------------------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.50406 0.60947 0. Al -1.50406 -0.60947 0. Cl 1.74857 2.68891 0. Cl -1.74857 -2.68891 0. Br 3.29157 -0.79724 0. Br -3.29157 0.79724 0. Cl 0. 0. 1.62732 Cl 0. 0. -1.62732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.0938 estimate D2E/DX2 ! ! R2 R(1,5) 2.2746 estimate D2E/DX2 ! ! R3 R(1,7) 2.2982 estimate D2E/DX2 ! ! R4 R(1,8) 2.2982 estimate D2E/DX2 ! ! R5 R(2,4) 2.0938 estimate D2E/DX2 ! ! R6 R(2,6) 2.2746 estimate D2E/DX2 ! ! R7 R(2,7) 2.2982 estimate D2E/DX2 ! ! R8 R(2,8) 2.2982 estimate D2E/DX2 ! ! A1 A(3,1,5) 121.4954 estimate D2E/DX2 ! ! A2 A(3,1,7) 109.8648 estimate D2E/DX2 ! ! A3 A(3,1,8) 109.8648 estimate D2E/DX2 ! ! A4 A(5,1,7) 110.5049 estimate D2E/DX2 ! ! A5 A(5,1,8) 110.5049 estimate D2E/DX2 ! ! A6 A(7,1,8) 90.1575 estimate D2E/DX2 ! ! A7 A(4,2,6) 121.4954 estimate D2E/DX2 ! ! A8 A(4,2,7) 109.8648 estimate D2E/DX2 ! ! A9 A(4,2,8) 109.8648 estimate D2E/DX2 ! ! A10 A(6,2,7) 110.5049 estimate D2E/DX2 ! ! A11 A(6,2,8) 110.5049 estimate D2E/DX2 ! ! A12 A(7,2,8) 90.1575 estimate D2E/DX2 ! ! A13 A(1,7,2) 89.8425 estimate D2E/DX2 ! ! A14 A(1,8,2) 89.8425 estimate D2E/DX2 ! ! D1 D(3,1,7,2) 111.2412 estimate D2E/DX2 ! ! D2 D(5,1,7,2) -112.025 estimate D2E/DX2 ! ! D3 D(8,1,7,2) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,8,2) -111.2412 estimate D2E/DX2 ! ! D5 D(5,1,8,2) 112.025 estimate D2E/DX2 ! ! D6 D(7,1,8,2) 0.0 estimate D2E/DX2 ! ! D7 D(4,2,7,1) 111.2412 estimate D2E/DX2 ! ! D8 D(6,2,7,1) -112.025 estimate D2E/DX2 ! ! D9 D(8,2,7,1) 0.0 estimate D2E/DX2 ! ! D10 D(4,2,8,1) -111.2412 estimate D2E/DX2 ! ! D11 D(6,2,8,1) 112.025 estimate D2E/DX2 ! ! D12 D(7,2,8,1) 0.0 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 1.504063 0.609468 0.000000 2 13 0 -1.504063 -0.609468 0.000000 3 17 0 1.748571 2.688906 0.000000 4 17 0 -1.748571 -2.688906 0.000000 5 35 0 3.291569 -0.797244 0.000000 6 35 0 -3.291569 0.797244 0.000000 7 17 0 0.000000 0.000000 1.627322 8 17 0 0.000000 0.000000 -1.627322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245709 0.000000 3 Cl 2.093764 4.632375 0.000000 4 Cl 4.632375 2.093764 6.414895 0.000000 5 Br 2.274646 4.799307 3.812360 5.383438 0.000000 6 Br 4.799307 2.274646 5.383438 3.812360 6.773486 7 Cl 2.298224 2.298224 3.596650 3.596650 3.757420 8 Cl 2.298224 2.298224 3.596650 3.596650 3.757420 6 7 8 6 Br 0.000000 7 Cl 3.757420 0.000000 8 Cl 3.757420 3.254644 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622855 0.000000 2 13 0 0.000000 -1.622855 0.000000 3 17 0 -1.835400 2.630404 0.000000 4 17 0 1.835400 -2.630404 0.000000 5 35 0 1.975045 2.751222 0.000000 6 35 0 -1.975045 -2.751222 0.000000 7 17 0 0.000000 0.000000 1.627322 8 17 0 0.000000 0.000000 -1.627322 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6236701 0.2264147 0.1891381 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 6 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 7 17 No pseudopotential on this center. 8 17 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 6 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.9179618724 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.62D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 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. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AU) (AG) (BU) (AG) (BU) (AG) (AG) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AU) (BU) (AU) (BG) (AG) (BG) (BU) Virtual (AG) (BU) (AU) (BU) (AG) (BU) (BG) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BG) (AG) (BU) (AU) (AU) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BG) (AU) (BU) (BG) (BU) (AU) (BG) (AG) (BU) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (BG) (AU) (AG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=37730252. 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) = -2352.41628808 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0097 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (BG) (AG) (AU) (AG) (BU) (BG) (AU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (AU) (BG) (BU) (BU) (AU) (BG) (BG) (AG) (AU) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.59182-101.59180-101.53725-101.53724 -56.16348 Alpha occ. eigenvalues -- -56.16346 -9.52755 -9.52749 -9.47101 -9.47099 Alpha occ. eigenvalues -- -7.28552 -7.28550 -7.28464 -7.28463 -7.28121 Alpha occ. eigenvalues -- -7.28118 -7.23063 -7.23063 -7.22597 -7.22596 Alpha occ. eigenvalues -- -7.22575 -7.22575 -4.25132 -4.25130 -2.80530 Alpha occ. eigenvalues -- -2.80530 -2.80451 -2.80448 -2.80281 -2.80280 Alpha occ. eigenvalues -- -0.91064 -0.88774 -0.83730 -0.83556 -0.78030 Alpha occ. eigenvalues -- -0.77929 -0.51122 -0.50844 -0.46391 -0.43350 Alpha occ. eigenvalues -- -0.42999 -0.41234 -0.40894 -0.40140 -0.38860 Alpha occ. eigenvalues -- -0.37179 -0.35666 -0.35273 -0.34934 -0.34827 Alpha occ. eigenvalues -- -0.32583 -0.32052 -0.32036 -0.31844 Alpha virt. eigenvalues -- -0.06386 -0.04770 -0.03208 0.01408 0.01977 Alpha virt. eigenvalues -- 0.02803 0.03039 0.05051 0.08433 0.11546 Alpha virt. eigenvalues -- 0.13244 0.14619 0.15185 0.16963 0.18324 Alpha virt. eigenvalues -- 0.19613 0.27904 0.32942 0.33018 0.33246 Alpha virt. eigenvalues -- 0.33676 0.35196 0.37260 0.37424 0.37832 Alpha virt. eigenvalues -- 0.41237 0.43371 0.44139 0.47422 0.47873 Alpha virt. eigenvalues -- 0.49366 0.52524 0.53263 0.53311 0.53583 Alpha virt. eigenvalues -- 0.54348 0.55208 0.55378 0.58850 0.61791 Alpha virt. eigenvalues -- 0.61937 0.63468 0.63955 0.64572 0.64678 Alpha virt. eigenvalues -- 0.67036 0.68870 0.74319 0.79837 0.80542 Alpha virt. eigenvalues -- 0.81852 0.84460 0.84681 0.84805 0.85496 Alpha virt. eigenvalues -- 0.85649 0.86737 0.89811 0.95094 0.95464 Alpha virt. eigenvalues -- 0.96892 0.97992 1.05154 1.06563 1.09198 Alpha virt. eigenvalues -- 1.14460 1.25521 1.25843 19.29825 19.41009 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.291041 -0.044110 0.419896 -0.004644 0.448338 -0.001683 2 Al -0.044110 11.291041 -0.004644 0.419896 -0.001683 0.448338 3 Cl 0.419896 -0.004644 16.822940 -0.000003 -0.017327 0.000002 4 Cl -0.004644 0.419896 -0.000003 16.822940 0.000002 -0.017327 5 Br 0.448338 -0.001683 -0.017327 0.000002 6.756540 -0.000003 6 Br -0.001683 0.448338 0.000002 -0.017327 -0.000003 6.756540 7 Cl 0.199146 0.199146 -0.018491 -0.018491 -0.018014 -0.018014 8 Cl 0.199146 0.199146 -0.018491 -0.018491 -0.018014 -0.018014 7 8 1 Al 0.199146 0.199146 2 Al 0.199146 0.199146 3 Cl -0.018491 -0.018491 4 Cl -0.018491 -0.018491 5 Br -0.018014 -0.018014 6 Br -0.018014 -0.018014 7 Cl 16.883899 -0.050033 8 Cl -0.050033 16.883899 Mulliken charges: 1 1 Al 0.492869 2 Al 0.492869 3 Cl -0.183881 4 Cl -0.183881 5 Br -0.149840 6 Br -0.149840 7 Cl -0.159149 8 Cl -0.159149 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492869 2 Al 0.492869 3 Cl -0.183881 4 Cl -0.183881 5 Br -0.149840 6 Br -0.149840 7 Cl -0.159149 8 Cl -0.159149 Electronic spatial extent (au): = 2637.2500 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -114.6714 YY= -116.8651 ZZ= -102.9075 XY= -0.5921 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1900 YY= -5.3838 ZZ= 8.5739 XY= -0.5921 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1362.6753 YYYY= -3095.5165 ZZZZ= -521.4084 XXXY= -130.7406 XXXZ= 0.0000 YYYX= -137.6335 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -757.5951 XXZZ= -322.3435 YYZZ= -572.4246 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -45.7021 N-N= 8.239179618724D+02 E-N=-7.231263531778D+03 KE= 2.329924219313D+03 Symmetry AG KE= 1.006872174918D+03 Symmetry BG KE= 1.577372591374D+02 Symmetry AU KE= 4.362804995476D+02 Symmetry BU KE= 7.290342857103D+02 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000001836 -0.000031638 0.000000000 2 13 0.000001836 0.000031638 0.000000000 3 17 -0.000015215 0.000002434 0.000000000 4 17 0.000015215 -0.000002434 0.000000000 5 35 0.000004833 0.000008657 0.000000000 6 35 -0.000004833 -0.000008657 0.000000000 7 17 0.000000000 0.000000000 -0.000044973 8 17 0.000000000 0.000000000 0.000044973 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044973 RMS 0.000016740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000022707 RMS 0.000013208 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 0.10138 0.11442 0.11442 0.13519 Eigenvalues --- 0.13519 0.13586 0.13586 0.14726 0.14726 Eigenvalues --- 0.14878 0.15706 0.16105 0.16745 0.18101 Eigenvalues --- 0.25000 0.25740 0.25740 RFO step: Lambda=-4.45116767D-08 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00013513 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 9.79D-09 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95664 0.00000 0.00000 0.00000 0.00000 3.95664 R2 4.29846 0.00000 0.00000 0.00000 0.00000 4.29846 R3 4.34301 -0.00002 0.00000 -0.00015 -0.00015 4.34286 R4 4.34301 -0.00002 0.00000 -0.00015 -0.00015 4.34286 R5 3.95664 0.00000 0.00000 0.00000 0.00000 3.95664 R6 4.29846 0.00000 0.00000 0.00000 0.00000 4.29846 R7 4.34301 -0.00002 0.00000 -0.00015 -0.00015 4.34286 R8 4.34301 -0.00002 0.00000 -0.00015 -0.00015 4.34286 A1 2.12049 0.00000 0.00000 0.00004 0.00004 2.12054 A2 1.91750 -0.00001 0.00000 -0.00011 -0.00011 1.91740 A3 1.91750 -0.00001 0.00000 -0.00011 -0.00011 1.91740 A4 1.92867 0.00001 0.00000 0.00011 0.00011 1.92878 A5 1.92867 0.00001 0.00000 0.00011 0.00011 1.92878 A6 1.57355 -0.00002 0.00000 -0.00008 -0.00008 1.57347 A7 2.12049 0.00000 0.00000 0.00004 0.00004 2.12054 A8 1.91750 -0.00001 0.00000 -0.00011 -0.00011 1.91740 A9 1.91750 -0.00001 0.00000 -0.00011 -0.00011 1.91740 A10 1.92867 0.00001 0.00000 0.00011 0.00011 1.92878 A11 1.92867 0.00001 0.00000 0.00011 0.00011 1.92878 A12 1.57355 -0.00002 0.00000 -0.00008 -0.00008 1.57347 A13 1.56805 0.00002 0.00000 0.00008 0.00008 1.56813 A14 1.56805 0.00002 0.00000 0.00008 0.00008 1.56813 D1 1.94153 -0.00002 0.00000 -0.00016 -0.00016 1.94136 D2 -1.95521 -0.00001 0.00000 -0.00010 -0.00010 -1.95531 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -1.94153 0.00002 0.00000 0.00016 0.00016 -1.94136 D5 1.95521 0.00001 0.00000 0.00010 0.00010 1.95531 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 1.94153 -0.00002 0.00000 -0.00016 -0.00016 1.94136 D8 -1.95521 -0.00001 0.00000 -0.00010 -0.00010 -1.95531 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -1.94153 0.00002 0.00000 0.00016 0.00016 -1.94136 D11 1.95521 0.00001 0.00000 0.00010 0.00010 1.95531 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000277 0.001800 YES RMS Displacement 0.000135 0.001200 YES Predicted change in Energy=-2.225438D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.0938 -DE/DX = 0.0 ! ! R2 R(1,5) 2.2746 -DE/DX = 0.0 ! ! R3 R(1,7) 2.2982 -DE/DX = 0.0 ! ! R4 R(1,8) 2.2982 -DE/DX = 0.0 ! ! R5 R(2,4) 2.0938 -DE/DX = 0.0 ! ! R6 R(2,6) 2.2746 -DE/DX = 0.0 ! ! R7 R(2,7) 2.2982 -DE/DX = 0.0 ! ! R8 R(2,8) 2.2982 -DE/DX = 0.0 ! ! A1 A(3,1,5) 121.4954 -DE/DX = 0.0 ! ! A2 A(3,1,7) 109.8648 -DE/DX = 0.0 ! ! A3 A(3,1,8) 109.8648 -DE/DX = 0.0 ! ! A4 A(5,1,7) 110.5049 -DE/DX = 0.0 ! ! A5 A(5,1,8) 110.5049 -DE/DX = 0.0 ! ! A6 A(7,1,8) 90.1575 -DE/DX = 0.0 ! ! A7 A(4,2,6) 121.4954 -DE/DX = 0.0 ! ! A8 A(4,2,7) 109.8648 -DE/DX = 0.0 ! ! A9 A(4,2,8) 109.8648 -DE/DX = 0.0 ! ! A10 A(6,2,7) 110.5049 -DE/DX = 0.0 ! ! A11 A(6,2,8) 110.5049 -DE/DX = 0.0 ! ! A12 A(7,2,8) 90.1575 -DE/DX = 0.0 ! ! A13 A(1,7,2) 89.8425 -DE/DX = 0.0 ! ! A14 A(1,8,2) 89.8425 -DE/DX = 0.0 ! ! D1 D(3,1,7,2) 111.2412 -DE/DX = 0.0 ! ! D2 D(5,1,7,2) -112.025 -DE/DX = 0.0 ! ! D3 D(8,1,7,2) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,8,2) -111.2412 -DE/DX = 0.0 ! ! D5 D(5,1,8,2) 112.025 -DE/DX = 0.0 ! ! D6 D(7,1,8,2) 0.0 -DE/DX = 0.0 ! ! D7 D(4,2,7,1) 111.2412 -DE/DX = 0.0 ! ! D8 D(6,2,7,1) -112.025 -DE/DX = 0.0 ! ! D9 D(8,2,7,1) 0.0 -DE/DX = 0.0 ! ! D10 D(4,2,8,1) -111.2412 -DE/DX = 0.0 ! ! D11 D(6,2,8,1) 112.025 -DE/DX = 0.0 ! ! D12 D(7,2,8,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.504063 0.609468 0.000000 2 13 0 -1.504063 -0.609468 0.000000 3 17 0 1.748571 2.688906 0.000000 4 17 0 -1.748571 -2.688906 0.000000 5 35 0 3.291569 -0.797244 0.000000 6 35 0 -3.291569 0.797244 0.000000 7 17 0 0.000000 0.000000 1.627322 8 17 0 0.000000 0.000000 -1.627322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245709 0.000000 3 Cl 2.093764 4.632375 0.000000 4 Cl 4.632375 2.093764 6.414895 0.000000 5 Br 2.274646 4.799307 3.812360 5.383438 0.000000 6 Br 4.799307 2.274646 5.383438 3.812360 6.773486 7 Cl 2.298224 2.298224 3.596650 3.596650 3.757420 8 Cl 2.298224 2.298224 3.596650 3.596650 3.757420 6 7 8 6 Br 0.000000 7 Cl 3.757420 0.000000 8 Cl 3.757420 3.254644 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622855 0.000000 2 13 0 0.000000 -1.622855 0.000000 3 17 0 -1.835400 2.630404 0.000000 4 17 0 1.835400 -2.630404 0.000000 5 35 0 1.975045 2.751222 0.000000 6 35 0 -1.975045 -2.751222 0.000000 7 17 0 0.000000 0.000000 1.627322 8 17 0 0.000000 0.000000 -1.627322 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6236701 0.2264147 0.1891381 1\1\GINC-CX1-15-37-1\FOpt\RB3LYP\Gen\Al2Br2Cl4\SCAN-USER-1\21-Oct-2014 \0\\# opt b3lyp/gen geom=connectivity pseudo=read gfinput\\Al2Cl4Br6 D imer with trans Bromines Symmetry Optimisation\\0,1\Al,1.5040632,0.609 46758,0.\Al,-1.5040632,-0.60946758,0.\Cl,1.74857108,2.6889063,0.\Cl,-1 .74857108,-2.6889063,0.\Br,3.29156934,-0.79724416,0.\Br,-3.29156934,0. 79724416,0.\Cl,0.,0.,1.62732199\Cl,0.,0.,-1.62732199\\Version=ES64L-G0 9RevD.01\State=1-AG\HF=-2352.4162881\RMSD=4.464e-09\RMSF=1.674e-05\Dip ole=0.,0.,0.\Quadrupole=-4.0791149,-2.2953371,6.374452,-0.2516827,0.,0 .\PG=C02H [C2(Cl1.Cl1),SGH(Al2Br2Cl2)]\\@ SEE YOU NOW, YOUR BAIT OF FALSEHOOD TAKES THIS CARP OF TRUTH. AND THUS DO WE OF WISDOM AND OF REACH... BY INDIRECTIONS FIND DIRECTIONS OUT. -- HAMLET, II, 1 Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 21 14:24:03 2014.