Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 13292. 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: EM64W-G09RevD.01 13-Apr-2013 24-May-2019 ****************************************** Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/gen geom=connectivity gfinput integral=grid=ultrafine pop=full pseudo=read ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=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=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(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=-5,75=-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=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1/1; 99/9=1/99; --------------------- Al2Cl4Br2 Opt Term Br --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 0. -1.63726 Al 0. 0. 1.63726 Cl 0. 1.82779 -2.65642 Cl 0. -1.82779 -2.65642 Cl 0. -1.82779 2.65642 Cl 0. 1.82779 2.65642 Br 1.6274 0. 0. Br -1.6274 0. 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.0927 estimate D2E/DX2 ! ! R2 R(1,4) 2.0927 estimate D2E/DX2 ! ! R3 R(1,7) 2.3085 estimate D2E/DX2 ! ! R4 R(1,8) 2.3085 estimate D2E/DX2 ! ! R5 R(2,5) 2.0927 estimate D2E/DX2 ! ! R6 R(2,6) 2.0927 estimate D2E/DX2 ! ! R7 R(2,7) 2.3085 estimate D2E/DX2 ! ! R8 R(2,8) 2.3085 estimate D2E/DX2 ! ! A1 A(3,1,4) 121.7129 estimate D2E/DX2 ! ! A2 A(3,1,7) 110.2062 estimate D2E/DX2 ! ! A3 A(3,1,8) 110.2062 estimate D2E/DX2 ! ! A4 A(4,1,7) 110.2062 estimate D2E/DX2 ! ! A5 A(4,1,8) 110.2062 estimate D2E/DX2 ! ! A6 A(7,1,8) 89.6537 estimate D2E/DX2 ! ! A7 A(5,2,6) 121.7129 estimate D2E/DX2 ! ! A8 A(5,2,7) 110.2062 estimate D2E/DX2 ! ! A9 A(5,2,8) 110.2062 estimate D2E/DX2 ! ! A10 A(6,2,7) 110.2062 estimate D2E/DX2 ! ! A11 A(6,2,8) 110.2062 estimate D2E/DX2 ! ! A12 A(7,2,8) 89.6537 estimate D2E/DX2 ! ! A13 A(1,7,2) 90.3463 estimate D2E/DX2 ! ! A14 A(1,8,2) 90.3463 estimate D2E/DX2 ! ! D1 D(3,1,7,2) 111.4589 estimate D2E/DX2 ! ! D2 D(4,1,7,2) -111.4589 estimate D2E/DX2 ! ! D3 D(8,1,7,2) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,8,2) -111.4589 estimate D2E/DX2 ! ! D5 D(4,1,8,2) 111.4589 estimate D2E/DX2 ! ! D6 D(7,1,8,2) 0.0 estimate D2E/DX2 ! ! D7 D(5,2,7,1) 111.4589 estimate D2E/DX2 ! ! D8 D(6,2,7,1) -111.4589 estimate D2E/DX2 ! ! D9 D(8,2,7,1) 0.0 estimate D2E/DX2 ! ! D10 D(5,2,8,1) -111.4589 estimate D2E/DX2 ! ! D11 D(6,2,8,1) 111.4589 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 0.000000 0.000000 -1.637261 2 13 0 0.000000 0.000000 1.637261 3 17 0 0.000000 1.827792 -2.656417 4 17 0 0.000000 -1.827792 -2.656417 5 17 0 0.000000 -1.827792 2.656417 6 17 0 0.000000 1.827792 2.656417 7 35 0 1.627396 0.000000 0.000000 8 35 0 -1.627396 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.274522 0.000000 3 Cl 2.092726 4.666529 0.000000 4 Cl 2.092726 4.666529 3.655585 0.000000 5 Cl 4.666529 2.092726 6.448992 5.312833 0.000000 6 Cl 4.666529 2.092726 5.312833 6.448992 3.655585 7 Br 2.308472 2.308472 3.611896 3.611896 3.611896 8 Br 2.308472 2.308472 3.611896 3.611896 3.611896 6 7 8 6 Cl 0.000000 7 Br 3.611896 0.000000 8 Br 3.611896 3.254792 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.637261 0.000000 0.000000 2 13 0 -1.637261 0.000000 0.000000 3 17 0 2.656417 1.827792 0.000000 4 17 0 2.656417 -1.827792 0.000000 5 17 0 -2.656417 -1.827792 0.000000 6 17 0 -2.656417 1.827792 0.000000 7 35 0 0.000000 0.000000 1.627396 8 35 0 0.000000 0.000000 -1.627396 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5708455 0.3261120 0.3160610 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 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 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 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 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 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 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 **** 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 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 770.6420145537 Hartrees. Warning! Br atom 7 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= 3 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. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 687 LenP2D= 4063. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.03D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 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 (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B3U) (B2G) (AG) (B1U) (B2U) (B1G) (B3G) (AU) (B3U) (AG) (AG) (B3U) (B2G) (B1U) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B3G) (B2U) (B1U) (AG) (B3U) (B1U) (AU) (B1G) (B2G) (B2U) (B3G) Virtual (AG) (B1U) (B3U) (B3U) (AG) (B2U) (B1G) (B2G) (AG) (B2G) (B3U) (B1U) (B2U) (B1G) (AG) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (AU) (B3G) (B1U) (AG) (B3U) (B3G) (B2G) (AU) (B2U) (B1G) (AG) (B1U) (B3U) (B2G) (B3G) (B2U) (B3U) (AG) (B1G) (B2U) (B2G) (B3U) (B1U) (B1G) (B2U) (AG) (B3U) (AU) (B2U) (B3G) (B1G) (AG) (B2G) (B1U) (B3U) (B2U) (B1G) (B1U) (B2G) (AU) (B3G) (AG) (B3U) (AG) (B3U) (B1G) (B2U) (B1U) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=33987380. 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) = -2352.38455495 A.U. after 11 cycles NFock= 11 Conv=0.60D-08 -V/T= 2.0095 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (AG) (B3U) (B1G) (B2U) (AG) (B1U) (B3U) (AG) (B2U) (B1G) (B3U) (AG) (B2G) (AG) (B2U) (B3U) (B1G) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (B3U) (B1U) (B3U) (AG) (B2U) (B2G) (B1G) (AG) (B2G) (B3U) (B1U) (B2U) (B1G) (AG) (B3U) (AG) (B1G) (B2U) (AG) (AU) (B3U) (B3G) (B1U) (B3U) (B2G) (AG) (B3G) (AU) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (B3G) (B2U) (B3U) (AG) (B1G) (B2G) (B2U) (B1U) (B3U) (B2U) (B1G) (AG) (B3U) (AU) (B2U) (B3G) (B1G) (AG) (B2G) (B1U) (B3U) (B2U) (B1G) (B1U) (B2G) (AU) (B3G) (AG) (B3U) (AG) (B3U) (B1G) (B2U) (B1U) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.53215-101.53214-101.53214-101.53213 -56.14697 Alpha occ. eigenvalues -- -56.14697 -9.46612 -9.46609 -9.46607 -9.46607 Alpha occ. eigenvalues -- -7.22561 -7.22560 -7.22558 -7.22558 -7.22109 Alpha occ. eigenvalues -- -7.22109 -7.22107 -7.22106 -7.22092 -7.22090 Alpha occ. eigenvalues -- -7.22089 -7.22089 -4.24057 -4.24057 -2.79465 Alpha occ. eigenvalues -- -2.79465 -2.79390 -2.79387 -2.79130 -2.79129 Alpha occ. eigenvalues -- -0.88564 -0.84479 -0.83847 -0.83235 -0.82771 Alpha occ. eigenvalues -- -0.82747 -0.51657 -0.49826 -0.45714 -0.43171 Alpha occ. eigenvalues -- -0.43157 -0.40717 -0.40235 -0.38465 -0.38396 Alpha occ. eigenvalues -- -0.37475 -0.35636 -0.35607 -0.35174 -0.34641 Alpha occ. eigenvalues -- -0.34455 -0.33878 -0.33587 -0.33207 Alpha virt. eigenvalues -- -0.04579 -0.02558 -0.01963 0.01531 0.04177 Alpha virt. eigenvalues -- 0.04503 0.04799 0.04866 0.09132 0.11999 Alpha virt. eigenvalues -- 0.13860 0.15061 0.15366 0.17996 0.18620 Alpha virt. eigenvalues -- 0.20238 0.31180 0.32958 0.33079 0.33778 Alpha virt. eigenvalues -- 0.34052 0.34825 0.35270 0.41082 0.41709 Alpha virt. eigenvalues -- 0.42113 0.42638 0.42855 0.45661 0.46122 Alpha virt. eigenvalues -- 0.48966 0.50418 0.53316 0.53551 0.56069 Alpha virt. eigenvalues -- 0.56296 0.57467 0.60758 0.60871 0.61185 Alpha virt. eigenvalues -- 0.61970 0.62837 0.64901 0.66015 0.68632 Alpha virt. eigenvalues -- 0.69042 0.72214 0.78536 0.85337 0.85401 Alpha virt. eigenvalues -- 0.85573 0.85704 0.85919 0.86044 0.86132 Alpha virt. eigenvalues -- 0.87046 0.89716 0.90810 0.92272 0.93219 Alpha virt. eigenvalues -- 0.95130 0.95709 0.99233 1.03059 1.21036 Alpha virt. eigenvalues -- 1.22053 1.27418 1.28316 19.34657 20.09276 Molecular Orbital Coefficients: 1 2 3 4 5 (B1G)--O (B3U)--O (AG)--O (B2U)--O (AG)--O Eigenvalues -- -101.53215-101.53214-101.53214-101.53213 -56.14697 1 1 Al 1S 0.00000 0.00000 0.00000 0.00000 0.70513 2 2S 0.00000 0.00005 -0.00002 0.00000 0.00774 3 2PX 0.00000 -0.00001 0.00001 0.00000 0.00000 4 2PY -0.00002 0.00000 0.00000 -0.00002 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00014 -0.00006 0.00000 -0.00308 7 3PX 0.00000 -0.00016 -0.00032 0.00000 -0.00005 8 3PY -0.00025 0.00000 0.00000 -0.00028 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 -0.00361 -0.00143 0.00000 0.00044 11 4PX 0.00000 0.00061 -0.00042 0.00000 -0.00018 12 4PY -0.00188 0.00000 0.00000 -0.00100 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5D 0 0.00000 0.00003 0.00002 0.00000 0.00024 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 5D+2 0.00000 -0.00002 0.00002 0.00000 0.00011 18 5D-2 -0.00003 0.00000 0.00000 0.00001 0.00000 19 2 Al 1S 0.00000 0.00000 0.00000 0.00000 0.70513 20 2S 0.00000 -0.00005 -0.00002 0.00000 0.00774 21 2PX 0.00000 -0.00001 -0.00001 0.00000 0.00000 22 2PY 0.00002 0.00000 0.00000 -0.00002 0.00000 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S 0.00000 -0.00014 -0.00006 0.00000 -0.00308 25 3PX 0.00000 -0.00016 0.00032 0.00000 0.00005 26 3PY 0.00025 0.00000 0.00000 -0.00028 0.00000 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4S 0.00000 0.00361 -0.00143 0.00000 0.00044 29 4PX 0.00000 0.00061 0.00042 0.00000 0.00018 30 4PY 0.00188 0.00000 0.00000 -0.00100 0.00000 31 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 5D 0 0.00000 -0.00003 0.00002 0.00000 0.00024 33 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 5D+2 0.00000 0.00002 0.00002 0.00000 0.00011 36 5D-2 -0.00003 0.00000 0.00000 -0.00001 0.00000 37 3 Cl 1S 0.49823 0.49823 0.49824 0.49824 0.00000 38 2S 0.00635 0.00634 0.00635 0.00635 -0.00004 39 2PX -0.00002 -0.00002 -0.00002 -0.00003 0.00002 40 2PY -0.00003 -0.00003 -0.00003 -0.00003 0.00003 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S -0.00269 -0.00264 -0.00255 -0.00251 -0.00015 43 3PX 0.00010 0.00007 0.00005 0.00011 -0.00010 44 3PY 0.00008 0.00012 0.00012 0.00007 -0.00009 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4S 0.00266 0.00252 0.00219 0.00210 0.00066 47 4PX -0.00042 -0.00036 -0.00016 -0.00037 -0.00016 48 4PY -0.00033 -0.00056 -0.00053 -0.00025 -0.00048 49 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 5D 0 -0.00001 -0.00002 -0.00002 -0.00002 -0.00010 51 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 5D+2 0.00001 -0.00002 -0.00003 0.00001 -0.00009 54 5D-2 0.00003 0.00003 0.00002 0.00003 0.00015 55 4 Cl 1S -0.49823 0.49823 0.49824 -0.49824 0.00000 56 2S -0.00635 0.00634 0.00635 -0.00635 -0.00004 57 2PX 0.00002 -0.00002 -0.00002 0.00003 0.00002 58 2PY -0.00003 0.00003 0.00003 -0.00003 -0.00003 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S 0.00269 -0.00264 -0.00255 0.00251 -0.00015 61 3PX -0.00010 0.00007 0.00005 -0.00011 -0.00010 62 3PY 0.00008 -0.00012 -0.00012 0.00007 0.00009 63 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4S -0.00266 0.00252 0.00219 -0.00210 0.00066 65 4PX 0.00042 -0.00036 -0.00016 0.00037 -0.00016 66 4PY -0.00033 0.00056 0.00053 -0.00025 0.00048 67 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5D 0 0.00001 -0.00002 -0.00002 0.00002 -0.00010 69 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 70 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 71 5D+2 -0.00001 -0.00002 -0.00003 -0.00001 -0.00009 72 5D-2 0.00003 -0.00003 -0.00002 0.00003 -0.00015 73 5 Cl 1S 0.49823 -0.49823 0.49824 -0.49824 0.00000 74 2S 0.00635 -0.00634 0.00635 -0.00635 -0.00004 75 2PX 0.00002 -0.00002 0.00002 -0.00003 -0.00002 76 2PY 0.00003 -0.00003 0.00003 -0.00003 -0.00003 77 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 3S -0.00269 0.00264 -0.00255 0.00251 -0.00015 79 3PX -0.00010 0.00007 -0.00005 0.00011 0.00010 80 3PY -0.00008 0.00012 -0.00012 0.00007 0.00009 81 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 4S 0.00266 -0.00252 0.00219 -0.00210 0.00066 83 4PX 0.00042 -0.00036 0.00016 -0.00037 0.00016 84 4PY 0.00033 -0.00056 0.00053 -0.00025 0.00048 85 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 5D 0 -0.00001 0.00002 -0.00002 0.00002 -0.00010 87 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 88 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 89 5D+2 0.00001 0.00002 -0.00003 -0.00001 -0.00009 90 5D-2 0.00003 -0.00003 0.00002 -0.00003 0.00015 91 6 Cl 1S -0.49823 -0.49823 0.49824 0.49824 0.00000 92 2S -0.00635 -0.00634 0.00635 0.00635 -0.00004 93 2PX -0.00002 -0.00002 0.00002 0.00003 -0.00002 94 2PY 0.00003 0.00003 -0.00003 -0.00003 0.00003 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00269 0.00264 -0.00255 -0.00251 -0.00015 97 3PX 0.00010 0.00007 -0.00005 -0.00011 0.00010 98 3PY -0.00008 -0.00012 0.00012 0.00007 -0.00009 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4S -0.00266 -0.00252 0.00219 0.00210 0.00066 101 4PX -0.00042 -0.00036 0.00016 0.00037 0.00016 102 4PY 0.00033 0.00056 -0.00053 -0.00025 -0.00048 103 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 5D 0 0.00001 0.00002 -0.00002 -0.00002 -0.00010 105 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 106 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 5D+2 -0.00001 0.00002 -0.00003 0.00001 -0.00009 108 5D-2 0.00003 0.00003 -0.00002 -0.00003 -0.00015 109 7 Br 1S 0.00000 0.00000 -0.00002 0.00000 -0.00007 110 2S 0.00000 0.00000 0.00027 0.00000 0.00039 111 3PX 0.00000 -0.00015 0.00000 0.00000 0.00000 112 3PY 0.00000 0.00000 0.00000 -0.00008 0.00000 113 3PZ 0.00000 0.00000 -0.00011 0.00000 -0.00005 114 4PX 0.00000 0.00084 0.00000 0.00000 0.00000 115 4PY 0.00000 0.00000 0.00000 0.00042 0.00000 116 4PZ 0.00000 0.00000 0.00016 0.00000 -0.00045 117 8 Br 1S 0.00000 0.00000 -0.00002 0.00000 -0.00007 118 2S 0.00000 0.00000 0.00027 0.00000 0.00039 119 3PX 0.00000 -0.00015 0.00000 0.00000 0.00000 120 3PY 0.00000 0.00000 0.00000 -0.00008 0.00000 121 3PZ 0.00000 0.00000 0.00011 0.00000 0.00005 122 4PX 0.00000 0.00084 0.00000 0.00000 0.00000 123 4PY 0.00000 0.00000 0.00000 0.00042 0.00000 124 4PZ 0.00000 0.00000 -0.00016 0.00000 0.00045 6 7 8 9 10 (B3U)--O (B1G)--O (B3U)--O (AG)--O (B2U)--O Eigenvalues -- -56.14697 -9.46612 -9.46609 -9.46607 -9.46607 1 1 Al 1S 0.70514 0.00000 -0.00001 -0.00002 0.00000 2 2S 0.00779 0.00000 -0.00022 0.00013 0.00000 3 2PX 0.00001 0.00000 0.00008 -0.00003 0.00000 4 2PY 0.00000 0.00011 0.00000 0.00000 0.00010 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00272 0.00000 -0.00084 0.00015 0.00000 7 3PX -0.00030 0.00000 0.00071 0.00164 0.00000 8 3PY 0.00000 0.00116 0.00000 0.00000 0.00129 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S -0.00091 0.00000 0.01926 0.00785 0.00000 11 4PX 0.00034 0.00000 -0.00301 0.00239 0.00000 12 4PY 0.00000 0.01032 0.00000 0.00000 0.00550 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5D 0 0.00020 0.00000 -0.00008 -0.00007 0.00000 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 5D+2 0.00018 0.00000 0.00015 -0.00004 0.00000 18 5D-2 0.00000 0.00006 0.00000 0.00000 -0.00012 19 2 Al 1S -0.70514 0.00000 0.00001 -0.00002 0.00000 20 2S 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0.00000 0.00001 0.00000 0.00000 117 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00000 0.00000 0.00000 0.00000 0.00000 119 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 0.00000 0.00002 0.00001 0.00001 123 4PY 0.00000 0.00001 0.00001 0.00000 0.00000 124 4PZ 0.00000 0.00000 0.00001 0.00000 0.00000 96 97 98 99 100 96 3S 1.14972 97 3PX 0.00000 0.97770 98 3PY 0.00000 0.00000 0.88633 99 3PZ 0.00000 0.00000 0.00000 1.00335 100 4S 0.40476 0.00000 0.00000 0.00000 0.24261 101 4PX 0.00000 0.29353 0.00000 0.00000 0.00000 102 4PY 0.00000 0.00000 0.22428 0.00000 0.00000 103 4PZ 0.00000 0.00000 0.00000 0.33463 0.00000 104 5D 0 0.00000 0.00000 0.00000 0.00000 0.00000 105 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 106 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 108 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 109 7 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00001 110 2S 0.00000 -0.00018 -0.00002 -0.00012 0.00013 111 3PX 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 112 3PY 0.00000 -0.00001 0.00000 0.00000 -0.00019 113 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00006 114 4PX -0.00019 -0.00121 -0.00043 -0.00081 0.00013 115 4PY -0.00019 -0.00084 -0.00008 -0.00017 -0.00123 116 4PZ -0.00006 -0.00049 -0.00013 -0.00006 0.00039 117 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00001 118 2S 0.00000 -0.00018 -0.00002 -0.00012 0.00013 119 3PX 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 120 3PY 0.00000 -0.00001 0.00000 0.00000 -0.00019 121 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00006 122 4PX -0.00019 -0.00121 -0.00043 -0.00081 0.00013 123 4PY -0.00019 -0.00084 -0.00008 -0.00017 -0.00123 124 4PZ -0.00006 -0.00049 -0.00013 -0.00006 0.00039 101 102 103 104 105 101 4PX 0.23272 102 4PY 0.00000 0.15345 103 4PZ 0.00000 0.00000 0.28848 104 5D 0 0.00000 0.00000 0.00000 0.00061 105 5D+1 0.00000 0.00000 0.00000 0.00000 0.00033 106 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 108 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 109 7 Br 1S -0.00003 -0.00001 -0.00005 0.00000 0.00000 110 2S -0.00089 -0.00006 -0.00088 0.00000 0.00000 111 3PX -0.00052 -0.00029 -0.00045 0.00000 0.00000 112 3PY -0.00059 -0.00008 -0.00016 0.00000 0.00000 113 3PZ -0.00029 -0.00001 -0.00004 0.00000 0.00000 114 4PX -0.00312 -0.00087 -0.00280 0.00000 0.00001 115 4PY -0.00333 -0.00022 -0.00056 0.00000 0.00002 116 4PZ -0.00151 -0.00002 -0.00008 0.00000 0.00000 117 8 Br 1S -0.00003 -0.00001 -0.00005 0.00000 0.00000 118 2S -0.00089 -0.00006 -0.00088 0.00000 0.00000 119 3PX -0.00052 -0.00029 -0.00045 0.00000 0.00000 120 3PY -0.00059 -0.00008 -0.00016 0.00000 0.00000 121 3PZ -0.00029 -0.00001 -0.00004 0.00000 0.00000 122 4PX -0.00312 -0.00087 -0.00280 0.00000 0.00001 123 4PY -0.00333 -0.00022 -0.00056 0.00000 0.00002 124 4PZ -0.00151 -0.00002 -0.00008 0.00000 0.00000 106 107 108 109 110 106 5D-1 0.00087 107 5D+2 0.00000 0.00136 108 5D-2 0.00000 0.00000 0.00167 109 7 Br 1S 0.00000 0.00000 0.00000 0.16370 110 2S 0.00000 0.00000 0.00000 0.31835 1.19826 111 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 4PY 0.00000 0.00001 0.00000 0.00000 0.00000 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00003 118 2S 0.00000 0.00000 0.00000 0.00003 0.00081 119 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PZ 0.00000 0.00000 0.00000 -0.00001 -0.00108 122 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 123 4PY 0.00000 0.00001 0.00000 0.00000 0.00000 124 4PZ 0.00000 0.00000 0.00000 -0.00066 -0.00655 111 112 113 114 115 111 3PX 0.53748 112 3PY 0.00000 0.62904 113 3PZ 0.00000 0.00000 0.57100 114 4PX 0.25097 0.00000 0.00000 0.26141 115 4PY 0.00000 0.37371 0.00000 0.00000 0.48296 116 4PZ 0.00000 0.00000 0.29430 0.00000 0.00000 117 8 Br 1S 0.00000 0.00000 -0.00001 0.00000 0.00000 118 2S 0.00000 0.00000 -0.00108 0.00000 0.00000 119 3PX -0.00001 0.00000 0.00000 -0.00032 0.00000 120 3PY 0.00000 -0.00001 0.00000 0.00000 -0.00063 121 3PZ 0.00000 0.00000 -0.00051 0.00000 0.00000 122 4PX -0.00032 0.00000 0.00000 -0.00106 0.00000 123 4PY 0.00000 -0.00063 0.00000 0.00000 -0.00460 124 4PZ 0.00000 0.00000 -0.01166 0.00000 0.00000 116 117 118 119 120 116 4PZ 0.33207 117 8 Br 1S -0.00066 0.16370 118 2S -0.00655 0.31835 1.19826 119 3PX 0.00000 0.00000 0.00000 0.53748 120 3PY 0.00000 0.00000 0.00000 0.00000 0.62904 121 3PZ -0.01166 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 0.00000 0.00000 0.25097 0.00000 123 4PY 0.00000 0.00000 0.00000 0.00000 0.37371 124 4PZ -0.03737 0.00000 0.00000 0.00000 0.00000 121 122 123 124 121 3PZ 0.57100 122 4PX 0.00000 0.26141 123 4PY 0.00000 0.00000 0.48296 124 4PZ 0.29430 0.00000 0.00000 0.33207 Gross orbital populations: 1 1 1 Al 1S 1.99970 2 2S 1.99551 3 2PX 1.98717 4 2PY 1.98824 5 2PZ 1.98713 6 3S 0.83723 7 3PX 0.46538 8 3PY 0.52678 9 3PZ 0.38485 10 4S -0.06616 11 4PX 0.05727 12 4PY 0.03677 13 4PZ 0.04837 14 5D 0 0.04591 15 5D+1 0.09690 16 5D-1 0.05461 17 5D+2 0.09575 18 5D-2 0.09413 19 2 Al 1S 1.99970 20 2S 1.99551 21 2PX 1.98717 22 2PY 1.98824 23 2PZ 1.98713 24 3S 0.83723 25 3PX 0.46538 26 3PY 0.52678 27 3PZ 0.38485 28 4S -0.06616 29 4PX 0.05727 30 4PY 0.03677 31 4PZ 0.04837 32 5D 0 0.04591 33 5D+1 0.09690 34 5D-1 0.05461 35 5D+2 0.09575 36 5D-2 0.09413 37 3 Cl 1S 1.99965 38 2S 1.99703 39 2PX 1.99118 40 2PY 1.99035 41 2PZ 1.99163 42 3S 1.40753 43 3PX 1.23438 44 3PY 1.15392 45 3PZ 1.25828 46 4S 0.52538 47 4PX 0.55532 48 4PY 0.43762 49 4PZ 0.63929 50 5D 0 0.00174 51 5D+1 0.00065 52 5D-1 0.00157 53 5D+2 0.00301 54 5D-2 0.00445 55 4 Cl 1S 1.99965 56 2S 1.99703 57 2PX 1.99118 58 2PY 1.99035 59 2PZ 1.99163 60 3S 1.40753 61 3PX 1.23438 62 3PY 1.15392 63 3PZ 1.25828 64 4S 0.52538 65 4PX 0.55532 66 4PY 0.43762 67 4PZ 0.63929 68 5D 0 0.00174 69 5D+1 0.00065 70 5D-1 0.00157 71 5D+2 0.00301 72 5D-2 0.00445 73 5 Cl 1S 1.99965 74 2S 1.99703 75 2PX 1.99118 76 2PY 1.99035 77 2PZ 1.99163 78 3S 1.40753 79 3PX 1.23438 80 3PY 1.15392 81 3PZ 1.25828 82 4S 0.52538 83 4PX 0.55532 84 4PY 0.43762 85 4PZ 0.63929 86 5D 0 0.00174 87 5D+1 0.00065 88 5D-1 0.00157 89 5D+2 0.00301 90 5D-2 0.00445 91 6 Cl 1S 1.99965 92 2S 1.99703 93 2PX 1.99118 94 2PY 1.99035 95 2PZ 1.99163 96 3S 1.40753 97 3PX 1.23438 98 3PY 1.15392 99 3PZ 1.25828 100 4S 0.52538 101 4PX 0.55532 102 4PY 0.43762 103 4PZ 0.63929 104 5D 0 0.00174 105 5D+1 0.00065 106 5D-1 0.00157 107 5D+2 0.00301 108 5D-2 0.00445 109 7 Br 1S 0.48050 110 2S 1.47100 111 3PX 0.90514 112 3PY 1.02141 113 3PZ 0.95193 114 4PX 0.59633 115 4PY 0.87585 116 4PZ 0.67636 117 8 Br 1S 0.48050 118 2S 1.47100 119 3PX 0.90514 120 3PY 1.02141 121 3PZ 0.95193 122 4PX 0.59633 123 4PY 0.87585 124 4PZ 0.67636 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.355157 -0.055423 0.422793 0.422793 -0.006146 -0.006146 2 Al -0.055423 11.355157 -0.006146 -0.006146 0.422793 0.422793 3 Cl 0.422793 -0.006146 16.838816 -0.017524 -0.000004 0.000080 4 Cl 0.422793 -0.006146 -0.017524 16.838816 0.000080 -0.000004 5 Cl -0.006146 0.422793 -0.000004 0.000080 16.838816 -0.017524 6 Cl -0.006146 0.422793 0.000080 -0.000004 -0.017524 16.838816 7 Br 0.251255 0.251255 -0.022520 -0.022520 -0.022520 -0.022520 8 Br 0.251255 0.251255 -0.022520 -0.022520 -0.022520 -0.022520 7 8 1 Al 0.251255 0.251255 2 Al 0.251255 0.251255 3 Cl -0.022520 -0.022520 4 Cl -0.022520 -0.022520 5 Cl -0.022520 -0.022520 6 Cl -0.022520 -0.022520 7 Br 6.650578 -0.084496 8 Br -0.084496 6.650578 Mulliken charges: 1 1 Al 0.364463 2 Al 0.364463 3 Cl -0.192975 4 Cl -0.192975 5 Cl -0.192975 6 Cl -0.192975 7 Br 0.021488 8 Br 0.021488 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.364463 2 Al 0.364463 3 Cl -0.192975 4 Cl -0.192975 5 Cl -0.192975 6 Cl -0.192975 7 Br 0.021488 8 Br 0.021488 Electronic spatial extent (au): = 3154.1898 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= -117.5282 YY= -114.5389 ZZ= -101.5998 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.3059 YY= -3.3166 ZZ= 9.6225 XY= 0.0000 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= -2803.6861 YYYY= -1160.2470 ZZZZ= -595.1015 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -683.6664 XXZZ= -530.8658 YYZZ= -298.6696 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.706420145537D+02 E-N=-7.126409907017D+03 KE= 2.330294411628D+03 Symmetry AG KE= 6.165662352871D+02 Symmetry B1G KE= 4.348193752142D+02 Symmetry B2G KE= 6.662641171201D+01 Symmetry B3G KE= 4.700693200930D+01 Symmetry AU KE= 4.559657482800D+01 Symmetry B1U KE= 6.750413355653D+01 Symmetry B2U KE= 4.361807341662D+02 Symmetry B3U KE= 6.159940148549D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (B1G)--O -101.532151 137.059175 2 (B3U)--O -101.532143 137.060244 3 (AG)--O -101.532137 137.061243 4 (B2U)--O -101.532135 137.061516 5 (AG)--O -56.146967 79.222897 6 (B3U)--O -56.146966 79.223023 7 (B1G)--O -9.466118 21.701628 8 (B3U)--O -9.466091 21.704763 9 (AG)--O -9.466072 21.707329 10 (B2U)--O -9.466071 21.707730 11 (B2U)--O -7.225606 20.533321 12 (B1G)--O -7.225602 20.533835 13 (B3U)--O -7.225583 20.536839 14 (AG)--O -7.225582 20.536860 15 (B2G)--O -7.221093 20.544082 16 (B1U)--O -7.221091 20.544515 17 (B3G)--O -7.221069 20.548188 18 (AU)--O -7.221064 20.549051 19 (B3U)--O -7.220915 20.541692 20 (AG)--O -7.220901 20.544339 21 (B2U)--O -7.220894 20.545498 22 (B1G)--O -7.220886 20.546848 23 (B3U)--O -4.240574 10.833706 24 (AG)--O -4.240573 10.833913 25 (B2G)--O -2.794654 9.807144 26 (B1U)--O -2.794649 9.807816 27 (AG)--O -2.793896 9.798719 28 (B3U)--O -2.793869 9.797727 29 (B1G)--O -2.791295 9.799323 30 (B2U)--O -2.791286 9.800572 31 (AG)--O -0.885643 0.677751 32 (B1U)--O -0.844795 0.506456 33 (B3U)--O -0.838468 2.978458 34 (AG)--O -0.832353 2.824568 35 (B2U)--O -0.827711 3.110902 36 (B1G)--O -0.827467 3.116233 37 (B3U)--O -0.516574 1.336361 38 (AG)--O -0.498261 1.032599 39 (B2G)--O -0.457136 0.839095 40 (AG)--O -0.431714 1.927876 41 (B2U)--O -0.431574 1.356799 42 (B3U)--O -0.407173 1.848580 43 (B1G)--O -0.402353 2.320770 44 (B1U)--O -0.384648 0.922840 45 (B3G)--O -0.383959 0.902451 46 (B2U)--O -0.374751 1.777461 47 (AG)--O -0.356358 2.115025 48 (B1U)--O -0.356069 1.970440 49 (B3U)--O -0.351740 2.135615 50 (AU)--O -0.346408 2.249237 51 (B2G)--O -0.344554 2.122884 52 (B1G)--O -0.338778 2.331875 53 (B3G)--O -0.335872 2.052828 54 (B2U)--O -0.332073 2.196569 55 (AG)--V -0.045791 1.764814 56 (B3U)--V -0.025581 2.091530 57 (B1U)--V -0.019634 1.265183 58 (B3U)--V 0.015305 1.222624 59 (AG)--V 0.041774 1.111629 60 (B2U)--V 0.045028 1.026659 61 (B2G)--V 0.047992 1.156941 62 (B1G)--V 0.048661 1.209473 63 (AG)--V 0.091320 1.160761 64 (B2G)--V 0.119995 1.192055 65 (B3U)--V 0.138601 1.399557 66 (B1U)--V 0.150613 1.094016 67 (B2U)--V 0.153657 1.574490 68 (B1G)--V 0.179963 1.552702 69 (AG)--V 0.186201 1.551995 70 (B3U)--V 0.202380 0.982191 71 (AG)--V 0.311796 1.364350 72 (B1G)--V 0.329578 1.588593 73 (B2U)--V 0.330792 1.685942 74 (AG)--V 0.337781 1.641523 75 (AU)--V 0.340524 1.636743 76 (B3U)--V 0.348248 1.691206 77 (B3G)--V 0.352702 1.775952 78 (B1U)--V 0.410818 1.429876 79 (B3U)--V 0.417086 1.596611 80 (B2G)--V 0.421133 1.314595 81 (AG)--V 0.426384 1.569971 82 (B3G)--V 0.428548 1.721282 83 (AU)--V 0.456606 2.464216 84 (B2U)--V 0.461221 2.325396 85 (B1G)--V 0.489664 2.650032 86 (AG)--V 0.504175 2.472760 87 (B3U)--V 0.533165 1.837190 88 (B1U)--V 0.535511 2.261725 89 (B2G)--V 0.560691 2.640902 90 (B3G)--V 0.562962 1.884345 91 (B2U)--V 0.574668 2.265928 92 (B3U)--V 0.607575 2.719033 93 (AG)--V 0.608713 2.565822 94 (B1G)--V 0.611849 2.896330 95 (B2G)--V 0.619700 1.505387 96 (B2U)--V 0.628372 3.211373 97 (B1U)--V 0.649014 1.879196 98 (B3U)--V 0.660151 2.973738 99 (B2U)--V 0.686320 2.141463 100 (B1G)--V 0.690422 3.159280 101 (AG)--V 0.722142 2.885083 102 (B3U)--V 0.785359 2.050051 103 (AU)--V 0.853371 2.625235 104 (B2U)--V 0.854006 2.627891 105 (B3G)--V 0.855732 2.621565 106 (B1G)--V 0.857045 2.629481 107 (AG)--V 0.859192 2.635655 108 (B2G)--V 0.860439 2.625614 109 (B1U)--V 0.861324 2.624596 110 (B3U)--V 0.870465 2.630810 111 (B2U)--V 0.897157 2.742752 112 (B1G)--V 0.908098 2.799755 113 (B1U)--V 0.922718 2.674060 114 (B2G)--V 0.932187 2.676313 115 (AU)--V 0.951302 2.653706 116 (B3G)--V 0.957093 2.647432 117 (AG)--V 0.992332 2.762609 118 (B3U)--V 1.030595 2.720942 119 (AG)--V 1.210359 3.094627 120 (B3U)--V 1.220534 3.097270 121 (B1G)--V 1.274181 3.226163 122 (B2U)--V 1.283159 3.223476 123 (B1U)--V 19.346567 4.371257 124 (AG)--V 20.092756 4.442928 Total kinetic energy from orbitals= 2.330294411628D+03 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 687 LenP2D= 4063. 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 0.000000000 0.000000000 -0.036549783 2 13 0.000000000 0.000000000 0.036549783 3 17 0.000000000 0.001631086 -0.002707654 4 17 0.000000000 -0.001631086 -0.002707654 5 17 0.000000000 -0.001631086 0.002707654 6 17 0.000000000 0.001631086 0.002707654 7 35 0.056617879 0.000000000 0.000000000 8 35 -0.056617879 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.056617879 RMS 0.019496698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034838530 RMS 0.012591597 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 --- 0.01451 0.10599 0.10599 0.10983 0.11734 Eigenvalues --- 0.11984 0.13999 0.13999 0.13999 0.13999 Eigenvalues --- 0.16595 0.17254 0.18019 0.25000 0.25820 Eigenvalues --- 0.25820 0.25820 0.25820 RFO step: Lambda=-3.62657484D-02 EMin= 1.45138120D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.604 Iteration 1 RMS(Cart)= 0.04912680 RMS(Int)= 0.00028714 Iteration 2 RMS(Cart)= 0.00060121 RMS(Int)= 0.00003356 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00003356 ClnCor: largest displacement from symmetrization is 2.36D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95468 0.00274 0.00000 0.00562 0.00562 3.96030 R2 3.95468 0.00274 0.00000 0.00562 0.00562 3.96030 R3 4.36238 0.03484 0.00000 0.14780 0.14780 4.51018 R4 4.36238 0.03484 0.00000 0.14780 0.14780 4.51018 R5 3.95468 0.00274 0.00000 0.00562 0.00562 3.96030 R6 3.95468 0.00274 0.00000 0.00562 0.00562 3.96030 R7 4.36238 0.03484 0.00000 0.14780 0.14780 4.51018 R8 4.36238 0.03484 0.00000 0.14780 0.14780 4.51018 A1 2.12429 -0.00283 0.00000 -0.01139 -0.01142 2.11287 A2 1.92346 -0.00093 0.00000 -0.00056 -0.00061 1.92285 A3 1.92346 -0.00093 0.00000 -0.00056 -0.00061 1.92285 A4 1.92346 -0.00093 0.00000 -0.00056 -0.00061 1.92285 A5 1.92346 -0.00093 0.00000 -0.00056 -0.00061 1.92285 A6 1.56475 0.01020 0.00000 0.02358 0.02355 1.58830 A7 2.12429 -0.00283 0.00000 -0.01139 -0.01142 2.11287 A8 1.92346 -0.00093 0.00000 -0.00056 -0.00061 1.92285 A9 1.92346 -0.00093 0.00000 -0.00056 -0.00061 1.92285 A10 1.92346 -0.00093 0.00000 -0.00056 -0.00061 1.92285 A11 1.92346 -0.00093 0.00000 -0.00056 -0.00061 1.92285 A12 1.56475 0.01020 0.00000 0.02358 0.02355 1.58830 A13 1.57684 -0.01020 0.00000 -0.02358 -0.02355 1.55329 A14 1.57684 -0.01020 0.00000 -0.02358 -0.02355 1.55329 D1 1.94532 0.00288 0.00000 0.00860 0.00862 1.95394 D2 -1.94532 -0.00288 0.00000 -0.00860 -0.00862 -1.95394 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -1.94532 -0.00288 0.00000 -0.00860 -0.00862 -1.95394 D5 1.94532 0.00288 0.00000 0.00860 0.00862 1.95394 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 1.94532 0.00288 0.00000 0.00860 0.00862 1.95394 D8 -1.94532 -0.00288 0.00000 -0.00860 -0.00862 -1.95394 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -1.94532 -0.00288 0.00000 -0.00860 -0.00862 -1.95394 D11 1.94532 0.00288 0.00000 0.00860 0.00862 1.95394 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.034839 0.000450 NO RMS Force 0.012592 0.000300 NO Maximum Displacement 0.141642 0.001800 NO RMS Displacement 0.048939 0.001200 NO Predicted change in Energy=-1.692555D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -1.672803 2 13 0 0.000000 0.000000 1.672803 3 17 0 0.000000 1.824532 -2.703845 4 17 0 0.000000 -1.824532 -2.703845 5 17 0 0.000000 -1.824532 2.703845 6 17 0 0.000000 1.824532 2.703845 7 35 0 1.702350 0.000000 0.000000 8 35 0 -1.702350 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.345606 0.000000 3 Cl 2.095702 4.741726 0.000000 4 Cl 2.095702 4.741726 3.649064 0.000000 5 Cl 4.741726 2.095702 6.523709 5.407690 0.000000 6 Cl 4.741726 2.095702 5.407690 6.523709 3.649064 7 Br 2.386685 2.386685 3.679360 3.679360 3.679360 8 Br 2.386685 2.386685 3.679360 3.679360 3.679360 6 7 8 6 Cl 0.000000 7 Br 3.679360 0.000000 8 Br 3.679360 3.404700 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.672803 0.000000 0.000000 2 13 0 -1.672803 0.000000 0.000000 3 17 0 2.703845 1.824532 0.000000 4 17 0 2.703845 -1.824532 0.000000 5 17 0 -2.703845 -1.824532 0.000000 6 17 0 -2.703845 1.824532 0.000000 7 35 0 0.000000 0.000000 1.702350 8 35 0 0.000000 0.000000 -1.702350 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5475137 0.3098563 0.3083018 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 761.1085128291 Hartrees. Warning! Br atom 7 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= 3 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. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 683 LenP2D= 4023. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.68D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-13292.chk" 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 (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (AG) (B3U) (B1G) (B2U) (AG) (B1U) (B3U) (AG) (B2U) (B1G) (B3U) (AG) (B2G) (AG) (B2U) (B3U) (B1G) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) 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 symmetry-blocked form, NReq=33987380. 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) = -2352.40030651 A.U. after 11 cycles NFock= 11 Conv=0.23D-08 -V/T= 2.0096 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 683 LenP2D= 4023. 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 0.000000000 0.000000000 -0.018625256 2 13 0.000000000 0.000000000 0.018625256 3 17 0.000000000 0.000367060 -0.000756828 4 17 0.000000000 -0.000367060 -0.000756828 5 17 0.000000000 -0.000367060 0.000756828 6 17 0.000000000 0.000367060 0.000756828 7 35 0.026264379 0.000000000 0.000000000 8 35 -0.026264379 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.026264379 RMS 0.009301133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016424370 RMS 0.005835176 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.58D-02 DEPred=-1.69D-02 R= 9.31D-01 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0292D-01 Trust test= 9.31D-01 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01451 0.10599 0.10683 0.11713 0.11848 Eigenvalues --- 0.12199 0.14315 0.14315 0.14315 0.14315 Eigenvalues --- 0.16740 0.16975 0.17863 0.25063 0.25820 Eigenvalues --- 0.25820 0.25820 0.25905 RFO step: Lambda=-2.29865178D-04 EMin= 1.45138120D-02 Quartic linear search produced a step of 1.26136. Iteration 1 RMS(Cart)= 0.06230315 RMS(Int)= 0.00027577 Iteration 2 RMS(Cart)= 0.00060358 RMS(Int)= 0.00005643 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00005643 ClnCor: largest displacement from symmetrization is 3.93D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96030 0.00069 0.00709 -0.00623 0.00086 3.96116 R2 3.96030 0.00069 0.00709 -0.00623 0.00086 3.96116 R3 4.51018 0.01642 0.18643 0.00608 0.19251 4.70269 R4 4.51018 0.01642 0.18643 0.00608 0.19251 4.70269 R5 3.96030 0.00069 0.00709 -0.00623 0.00086 3.96116 R6 3.96030 0.00069 0.00709 -0.00623 0.00086 3.96116 R7 4.51018 0.01642 0.18643 0.00608 0.19251 4.70269 R8 4.51018 0.01642 0.18643 0.00608 0.19251 4.70269 A1 2.11287 -0.00085 -0.01441 0.00837 -0.00611 2.10676 A2 1.92285 -0.00048 -0.00077 -0.00055 -0.00142 1.92142 A3 1.92285 -0.00048 -0.00077 -0.00055 -0.00142 1.92142 A4 1.92285 -0.00048 -0.00077 -0.00055 -0.00142 1.92142 A5 1.92285 -0.00048 -0.00077 -0.00055 -0.00142 1.92142 A6 1.58830 0.00403 0.02971 -0.01161 0.01804 1.60635 A7 2.11287 -0.00085 -0.01441 0.00837 -0.00611 2.10676 A8 1.92285 -0.00048 -0.00077 -0.00055 -0.00142 1.92142 A9 1.92285 -0.00048 -0.00077 -0.00055 -0.00142 1.92142 A10 1.92285 -0.00048 -0.00077 -0.00055 -0.00142 1.92142 A11 1.92285 -0.00048 -0.00077 -0.00055 -0.00142 1.92142 A12 1.58830 0.00403 0.02971 -0.01161 0.01804 1.60635 A13 1.55329 -0.00403 -0.02971 0.01161 -0.01804 1.53524 A14 1.55329 -0.00403 -0.02971 0.01161 -0.01804 1.53524 D1 1.95394 0.00103 0.01087 -0.00537 0.00555 1.95949 D2 -1.95394 -0.00103 -0.01087 0.00537 -0.00555 -1.95949 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -1.95394 -0.00103 -0.01087 0.00537 -0.00555 -1.95949 D5 1.95394 0.00103 0.01087 -0.00537 0.00555 1.95949 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 1.95394 0.00103 0.01087 -0.00537 0.00555 1.95949 D8 -1.95394 -0.00103 -0.01087 0.00537 -0.00555 -1.95949 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -1.95394 -0.00103 -0.01087 0.00537 -0.00555 -1.95949 D11 1.95394 0.00103 0.01087 -0.00537 0.00555 1.95949 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.016424 0.000450 NO RMS Force 0.005835 0.000300 NO Maximum Displacement 0.166911 0.001800 NO RMS Displacement 0.062078 0.001200 NO Predicted change in Energy=-3.588931D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -1.728120 2 13 0 0.000000 0.000000 1.728120 3 17 0 0.000000 1.821771 -2.764953 4 17 0 0.000000 -1.821771 -2.764953 5 17 0 0.000000 -1.821771 2.764953 6 17 0 0.000000 1.821771 2.764953 7 35 0 1.790676 0.000000 0.000000 8 35 0 -1.790676 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.456240 0.000000 3 Cl 2.096157 4.848356 0.000000 4 Cl 2.096157 4.848356 3.643542 0.000000 5 Cl 4.848356 2.096157 6.622331 5.529907 0.000000 6 Cl 4.848356 2.096157 5.529907 6.622331 3.643542 7 Br 2.488557 2.488557 3.764351 3.764351 3.764351 8 Br 2.488557 2.488557 3.764351 3.764351 3.764351 6 7 8 6 Cl 0.000000 7 Br 3.764351 0.000000 8 Br 3.764351 3.581351 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.728120 0.000000 0.000000 2 13 0 -1.728120 0.000000 0.000000 3 17 0 2.764953 1.821771 0.000000 4 17 0 2.764953 -1.821771 0.000000 5 17 0 -2.764953 -1.821771 0.000000 6 17 0 -2.764953 1.821771 0.000000 7 35 0 0.000000 0.000000 1.790676 8 35 0 0.000000 0.000000 -1.790676 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5208311 0.2982073 0.2910156 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 749.4426006488 Hartrees. Warning! Br atom 7 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= 3 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. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.81D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-13292.chk" 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 (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B2G) (B1U) (AG) (B3U) (B1G) (B2U) (AG) (B3U) (B1U) (AG) (B2U) (B1G) (B3U) (AG) (B2G) (AG) (B2U) (B3U) (B1G) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) 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 symmetry-blocked form, NReq=33987380. 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) = -2352.40627089 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0097 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. 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 0.000000000 0.000000000 -0.001913792 2 13 0.000000000 0.000000000 0.001913792 3 17 0.000000000 -0.000392568 0.000878293 4 17 0.000000000 0.000392568 0.000878293 5 17 0.000000000 0.000392568 -0.000878293 6 17 0.000000000 -0.000392568 -0.000878293 7 35 -0.000562911 0.000000000 0.000000000 8 35 0.000562911 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001913792 RMS 0.000697046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001076673 RMS 0.000501635 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -5.96D-03 DEPred=-3.59D-03 R= 1.66D+00 TightC=F SS= 1.41D+00 RLast= 3.87D-01 DXNew= 8.4853D-01 1.1614D+00 Trust test= 1.66D+00 RLast= 3.87D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.01451 0.08474 0.10468 0.10599 0.11669 Eigenvalues --- 0.11718 0.14552 0.14552 0.14552 0.14552 Eigenvalues --- 0.16764 0.16770 0.17741 0.25017 0.25820 Eigenvalues --- 0.25820 0.25820 0.25983 RFO step: Lambda=-4.20434776D-05 EMin= 1.45138120D-02 Quartic linear search produced a step of -0.01754. Iteration 1 RMS(Cart)= 0.00371463 RMS(Int)= 0.00000794 Iteration 2 RMS(Cart)= 0.00000789 RMS(Int)= 0.00000267 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000267 ClnCor: largest displacement from symmetrization is 1.81D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96116 -0.00078 -0.00002 -0.00288 -0.00290 3.95827 R2 3.96116 -0.00078 -0.00002 -0.00288 -0.00290 3.95827 R3 4.70269 -0.00015 -0.00338 0.00182 -0.00156 4.70113 R4 4.70269 -0.00015 -0.00338 0.00182 -0.00156 4.70113 R5 3.96116 -0.00078 -0.00002 -0.00288 -0.00290 3.95827 R6 3.96116 -0.00078 -0.00002 -0.00288 -0.00290 3.95827 R7 4.70269 -0.00015 -0.00338 0.00182 -0.00156 4.70113 R8 4.70269 -0.00015 -0.00338 0.00182 -0.00156 4.70113 A1 2.10676 0.00108 0.00011 0.00636 0.00647 2.11323 A2 1.92142 -0.00025 0.00002 -0.00158 -0.00156 1.91987 A3 1.92142 -0.00025 0.00002 -0.00158 -0.00156 1.91987 A4 1.92142 -0.00025 0.00002 -0.00158 -0.00156 1.91987 A5 1.92142 -0.00025 0.00002 -0.00158 -0.00156 1.91987 A6 1.60635 -0.00051 -0.00032 -0.00245 -0.00277 1.60358 A7 2.10676 0.00108 0.00011 0.00636 0.00647 2.11323 A8 1.92142 -0.00025 0.00002 -0.00158 -0.00156 1.91987 A9 1.92142 -0.00025 0.00002 -0.00158 -0.00156 1.91987 A10 1.92142 -0.00025 0.00002 -0.00158 -0.00156 1.91987 A11 1.92142 -0.00025 0.00002 -0.00158 -0.00156 1.91987 A12 1.60635 -0.00051 -0.00032 -0.00245 -0.00277 1.60358 A13 1.53524 0.00051 0.00032 0.00245 0.00277 1.53802 A14 1.53524 0.00051 0.00032 0.00245 0.00277 1.53802 D1 1.95949 -0.00053 -0.00010 -0.00301 -0.00310 1.95639 D2 -1.95949 0.00053 0.00010 0.00301 0.00310 -1.95639 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -1.95949 0.00053 0.00010 0.00301 0.00310 -1.95639 D5 1.95949 -0.00053 -0.00010 -0.00301 -0.00310 1.95639 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 1.95949 -0.00053 -0.00010 -0.00301 -0.00310 1.95639 D8 -1.95949 0.00053 0.00010 0.00301 0.00310 -1.95639 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -1.95949 0.00053 0.00010 0.00301 0.00310 -1.95639 D11 1.95949 -0.00053 -0.00010 -0.00301 -0.00310 1.95639 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001077 0.000450 NO RMS Force 0.000502 0.000300 NO Maximum Displacement 0.008964 0.001800 NO RMS Displacement 0.003713 0.001200 NO Predicted change in Energy=-2.255941D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -1.730026 2 13 0 0.000000 0.000000 1.730026 3 17 0 0.000000 1.823779 -2.760210 4 17 0 0.000000 -1.823779 -2.760210 5 17 0 0.000000 -1.823779 2.760210 6 17 0 0.000000 1.823779 2.760210 7 35 0 1.787686 0.000000 0.000000 8 35 0 -1.787686 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.460051 0.000000 3 Cl 2.094624 4.846482 0.000000 4 Cl 2.094624 4.846482 3.647558 0.000000 5 Cl 4.846482 2.094624 6.616624 5.520420 0.000000 6 Cl 4.846482 2.094624 5.520420 6.616624 3.647558 7 Br 2.487732 2.487732 3.760419 3.760419 3.760419 8 Br 2.487732 2.487732 3.760419 3.760419 3.760419 6 7 8 6 Cl 0.000000 7 Br 3.760419 0.000000 8 Br 3.760419 3.575372 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.730026 0.000000 0.000000 2 13 0 -1.730026 0.000000 0.000000 3 17 0 2.760210 1.823779 0.000000 4 17 0 2.760210 -1.823779 0.000000 5 17 0 -2.760210 -1.823779 0.000000 6 17 0 -2.760210 1.823779 0.000000 7 35 0 0.000000 0.000000 1.787686 8 35 0 0.000000 0.000000 -1.787686 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5211880 0.2986102 0.2918557 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 749.8348653611 Hartrees. Warning! Br atom 7 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= 3 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. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3984. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.80D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-13292.chk" 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 (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) Keep R1 ints in memory in symmetry-blocked form, NReq=33987380. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.40630588 A.U. after 7 cycles NFock= 7 Conv=0.91D-08 -V/T= 2.0097 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3984. 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 0.000000000 0.000000000 -0.001167597 2 13 0.000000000 0.000000000 0.001167597 3 17 0.000000000 -0.000080862 0.000458533 4 17 0.000000000 0.000080862 0.000458533 5 17 0.000000000 0.000080862 -0.000458533 6 17 0.000000000 -0.000080862 -0.000458533 7 35 -0.000061619 0.000000000 0.000000000 8 35 0.000061619 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.001167597 RMS 0.000387370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000681473 RMS 0.000273310 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 Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 DE= -3.50D-05 DEPred=-2.26D-05 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 1.59D-02 DXNew= 1.4270D+00 4.7815D-02 Trust test= 1.55D+00 RLast= 1.59D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.01451 0.07001 0.09182 0.10526 0.10599 Eigenvalues --- 0.11667 0.11724 0.14505 0.14505 0.14505 Eigenvalues --- 0.14505 0.16826 0.17769 0.24926 0.25820 Eigenvalues --- 0.25820 0.25820 0.26223 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-9.35863294D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.14246 -1.14246 Iteration 1 RMS(Cart)= 0.00495022 RMS(Int)= 0.00001863 Iteration 2 RMS(Cart)= 0.00001649 RMS(Int)= 0.00000886 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000886 ClnCor: largest displacement from symmetrization is 6.43D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95827 -0.00030 -0.00331 0.00051 -0.00280 3.95546 R2 3.95827 -0.00030 -0.00331 0.00051 -0.00280 3.95546 R3 4.70113 0.00006 -0.00178 0.00351 0.00173 4.70286 R4 4.70113 0.00006 -0.00178 0.00351 0.00173 4.70286 R5 3.95827 -0.00030 -0.00331 0.00051 -0.00280 3.95546 R6 3.95827 -0.00030 -0.00331 0.00051 -0.00280 3.95546 R7 4.70113 0.00006 -0.00178 0.00351 0.00173 4.70286 R8 4.70113 0.00006 -0.00178 0.00351 0.00173 4.70286 A1 2.11323 0.00068 0.00739 0.00230 0.00969 2.12291 A2 1.91987 -0.00018 -0.00178 -0.00072 -0.00251 1.91736 A3 1.91987 -0.00018 -0.00178 -0.00072 -0.00251 1.91736 A4 1.91987 -0.00018 -0.00178 -0.00072 -0.00251 1.91736 A5 1.91987 -0.00018 -0.00178 -0.00072 -0.00251 1.91736 A6 1.60358 -0.00022 -0.00317 -0.00011 -0.00328 1.60029 A7 2.11323 0.00068 0.00739 0.00230 0.00969 2.12291 A8 1.91987 -0.00018 -0.00178 -0.00072 -0.00251 1.91736 A9 1.91987 -0.00018 -0.00178 -0.00072 -0.00251 1.91736 A10 1.91987 -0.00018 -0.00178 -0.00072 -0.00251 1.91736 A11 1.91987 -0.00018 -0.00178 -0.00072 -0.00251 1.91736 A12 1.60358 -0.00022 -0.00317 -0.00011 -0.00328 1.60029 A13 1.53802 0.00022 0.00317 0.00011 0.00328 1.54130 A14 1.53802 0.00022 0.00317 0.00011 0.00328 1.54130 D1 1.95639 -0.00031 -0.00354 -0.00095 -0.00449 1.95190 D2 -1.95639 0.00031 0.00354 0.00095 0.00449 -1.95190 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -1.95639 0.00031 0.00354 0.00095 0.00449 -1.95190 D5 1.95639 -0.00031 -0.00354 -0.00095 -0.00449 1.95190 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 1.95639 -0.00031 -0.00354 -0.00095 -0.00449 1.95190 D8 -1.95639 0.00031 0.00354 0.00095 0.00449 -1.95190 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -1.95639 0.00031 0.00354 0.00095 0.00449 -1.95190 D11 1.95639 -0.00031 -0.00354 -0.00095 -0.00449 1.95190 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000681 0.000450 NO RMS Force 0.000273 0.000300 YES Maximum Displacement 0.011331 0.001800 NO RMS Displacement 0.004945 0.001200 NO Predicted change in Energy=-1.737282D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -1.733597 2 13 0 0.000000 0.000000 1.733597 3 17 0 0.000000 1.827452 -2.754214 4 17 0 0.000000 -1.827452 -2.754214 5 17 0 0.000000 -1.827452 2.754214 6 17 0 0.000000 1.827452 2.754214 7 35 0 1.785499 0.000000 0.000000 8 35 0 -1.785499 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.467195 0.000000 3 Cl 2.093141 4.845619 0.000000 4 Cl 2.093141 4.845619 3.654904 0.000000 5 Cl 4.845619 2.093141 6.610680 5.508427 0.000000 6 Cl 4.845619 2.093141 5.508427 6.610680 3.654904 7 Br 2.488648 2.488648 3.756765 3.756765 3.756765 8 Br 2.488648 2.488648 3.756765 3.756765 3.756765 6 7 8 6 Cl 0.000000 7 Br 3.756765 0.000000 8 Br 3.756765 3.570999 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.733597 0.000000 0.000000 2 13 0 -1.733597 0.000000 0.000000 3 17 0 2.754214 1.827452 0.000000 4 17 0 2.754214 -1.827452 0.000000 5 17 0 -2.754214 -1.827452 0.000000 6 17 0 -2.754214 1.827452 0.000000 7 35 0 0.000000 0.000000 1.785499 8 35 0 0.000000 0.000000 -1.785499 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5208429 0.2989779 0.2927332 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 750.0614505197 Hartrees. Warning! Br atom 7 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= 3 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. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.80D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-13292.chk" 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 (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) Keep R1 ints in memory in symmetry-blocked form, NReq=33987380. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.40632449 A.U. after 8 cycles NFock= 8 Conv=0.14D-08 -V/T= 2.0097 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. 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 0.000000000 0.000000000 -0.000039742 2 13 0.000000000 0.000000000 0.000039742 3 17 0.000000000 0.000142772 -0.000011140 4 17 0.000000000 -0.000142772 -0.000011140 5 17 0.000000000 -0.000142772 0.000011140 6 17 0.000000000 0.000142772 0.000011140 7 35 0.000180982 0.000000000 0.000000000 8 35 -0.000180982 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180982 RMS 0.000079241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000130082 RMS 0.000073890 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 Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 DE= -1.86D-05 DEPred=-1.74D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.20D-02 DXNew= 1.4270D+00 6.6119D-02 Trust test= 1.07D+00 RLast= 2.20D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.01451 0.05924 0.09311 0.10599 0.10603 Eigenvalues --- 0.11664 0.11730 0.14445 0.14445 0.14445 Eigenvalues --- 0.14445 0.16899 0.17806 0.24901 0.25820 Eigenvalues --- 0.25820 0.25820 0.27554 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-4.45444018D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.52066 -1.11054 0.58988 Iteration 1 RMS(Cart)= 0.00095988 RMS(Int)= 0.00000354 Iteration 2 RMS(Cart)= 0.00000046 RMS(Int)= 0.00000352 ClnCor: largest displacement from symmetrization is 6.44D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95546 0.00013 0.00025 0.00023 0.00048 3.95594 R2 3.95546 0.00013 0.00025 0.00023 0.00048 3.95594 R3 4.70286 0.00009 0.00182 -0.00032 0.00150 4.70436 R4 4.70286 0.00009 0.00182 -0.00032 0.00150 4.70436 R5 3.95546 0.00013 0.00025 0.00023 0.00048 3.95594 R6 3.95546 0.00013 0.00025 0.00023 0.00048 3.95594 R7 4.70286 0.00009 0.00182 -0.00032 0.00150 4.70436 R8 4.70286 0.00009 0.00182 -0.00032 0.00150 4.70436 A1 2.12291 0.00012 0.00123 0.00032 0.00155 2.12446 A2 1.91736 -0.00005 -0.00039 -0.00015 -0.00054 1.91682 A3 1.91736 -0.00005 -0.00039 -0.00015 -0.00054 1.91682 A4 1.91736 -0.00005 -0.00039 -0.00015 -0.00054 1.91682 A5 1.91736 -0.00005 -0.00039 -0.00015 -0.00054 1.91682 A6 1.60029 0.00009 -0.00008 0.00027 0.00020 1.60049 A7 2.12291 0.00012 0.00123 0.00032 0.00155 2.12446 A8 1.91736 -0.00005 -0.00039 -0.00015 -0.00054 1.91682 A9 1.91736 -0.00005 -0.00039 -0.00015 -0.00054 1.91682 A10 1.91736 -0.00005 -0.00039 -0.00015 -0.00054 1.91682 A11 1.91736 -0.00005 -0.00039 -0.00015 -0.00054 1.91682 A12 1.60029 0.00009 -0.00008 0.00027 0.00020 1.60049 A13 1.54130 -0.00009 0.00008 -0.00027 -0.00020 1.54111 A14 1.54130 -0.00009 0.00008 -0.00027 -0.00020 1.54111 D1 1.95190 -0.00003 -0.00051 -0.00008 -0.00059 1.95131 D2 -1.95190 0.00003 0.00051 0.00008 0.00059 -1.95131 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -1.95190 0.00003 0.00051 0.00008 0.00059 -1.95131 D5 1.95190 -0.00003 -0.00051 -0.00008 -0.00059 1.95131 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 1.95190 -0.00003 -0.00051 -0.00008 -0.00059 1.95131 D8 -1.95190 0.00003 0.00051 0.00008 0.00059 -1.95131 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -1.95190 0.00003 0.00051 0.00008 0.00059 -1.95131 D11 1.95190 -0.00003 -0.00051 -0.00008 -0.00059 1.95131 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.001909 0.001800 NO RMS Displacement 0.000960 0.001200 YES Predicted change in Energy=-5.451558D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -1.733976 2 13 0 0.000000 0.000000 1.733976 3 17 0 0.000000 1.828462 -2.753304 4 17 0 0.000000 -1.828462 -2.753304 5 17 0 0.000000 -1.828462 2.753304 6 17 0 0.000000 1.828462 2.753304 7 35 0 1.786239 0.000000 0.000000 8 35 0 -1.786239 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.467952 0.000000 3 Cl 2.093395 4.845508 0.000000 4 Cl 2.093395 4.845508 3.656924 0.000000 5 Cl 4.845508 2.093395 6.610281 5.506607 0.000000 6 Cl 4.845508 2.093395 5.506607 6.610281 3.656924 7 Br 2.489442 2.489442 3.756941 3.756941 3.756941 8 Br 2.489442 2.489442 3.756941 3.756941 3.756941 6 7 8 6 Cl 0.000000 7 Br 3.756941 0.000000 8 Br 3.756941 3.572477 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.733976 0.000000 0.000000 2 13 0 -1.733976 0.000000 0.000000 3 17 0 2.753304 1.828462 0.000000 4 17 0 2.753304 -1.828462 0.000000 5 17 0 -2.753304 -1.828462 0.000000 6 17 0 -2.753304 1.828462 0.000000 7 35 0 0.000000 0.000000 1.786239 8 35 0 0.000000 0.000000 -1.786239 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5203425 0.2989980 0.2927694 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 749.9718227091 Hartrees. Warning! Br atom 7 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= 3 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. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.81D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-13292.chk" 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 (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (B3G) (B3G) (AU) (AU) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) Keep R1 ints in memory in symmetry-blocked form, NReq=33987380. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.40632540 A.U. after 7 cycles NFock= 7 Conv=0.25D-08 -V/T= 2.0097 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. 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 0.000000000 0.000000000 0.000047738 2 13 0.000000000 0.000000000 -0.000047738 3 17 0.000000000 0.000031234 0.000000781 4 17 0.000000000 -0.000031234 0.000000781 5 17 0.000000000 -0.000031234 -0.000000781 6 17 0.000000000 0.000031234 -0.000000781 7 35 0.000023027 0.000000000 0.000000000 8 35 -0.000023027 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047738 RMS 0.000019920 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054180 RMS 0.000024391 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 Swapping is turned off. Update second derivatives using D2CorX and points 2 3 4 5 6 DE= -9.08D-07 DEPred=-5.45D-07 R= 1.67D+00 Trust test= 1.67D+00 RLast= 4.47D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.01451 0.05638 0.09355 0.10599 0.10608 Eigenvalues --- 0.11664 0.11729 0.14445 0.14445 0.14445 Eigenvalues --- 0.14445 0.16904 0.17808 0.19426 0.25583 Eigenvalues --- 0.25820 0.25820 0.25820 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-4.83784958D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.01843 -1.50276 1.03118 -0.54686 Iteration 1 RMS(Cart)= 0.00057540 RMS(Int)= 0.00000321 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000321 ClnCor: largest displacement from symmetrization is 2.29D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95594 0.00003 0.00026 -0.00008 0.00019 3.95613 R2 3.95594 0.00003 0.00026 -0.00008 0.00019 3.95613 R3 4.70436 -0.00001 -0.00016 0.00002 -0.00014 4.70422 R4 4.70436 -0.00001 -0.00016 0.00002 -0.00014 4.70422 R5 3.95594 0.00003 0.00026 -0.00008 0.00019 3.95613 R6 3.95594 0.00003 0.00026 -0.00008 0.00019 3.95613 R7 4.70436 -0.00001 -0.00016 0.00002 -0.00014 4.70422 R8 4.70436 -0.00001 -0.00016 0.00002 -0.00014 4.70422 A1 2.12446 0.00003 0.00042 0.00002 0.00044 2.12490 A2 1.91682 -0.00002 -0.00018 -0.00003 -0.00021 1.91661 A3 1.91682 -0.00002 -0.00018 -0.00003 -0.00021 1.91661 A4 1.91682 -0.00002 -0.00018 -0.00003 -0.00021 1.91661 A5 1.91682 -0.00002 -0.00018 -0.00003 -0.00021 1.91661 A6 1.60049 0.00005 0.00027 0.00012 0.00039 1.60088 A7 2.12446 0.00003 0.00042 0.00002 0.00044 2.12490 A8 1.91682 -0.00002 -0.00018 -0.00003 -0.00021 1.91661 A9 1.91682 -0.00002 -0.00018 -0.00003 -0.00021 1.91661 A10 1.91682 -0.00002 -0.00018 -0.00003 -0.00021 1.91661 A11 1.91682 -0.00002 -0.00018 -0.00003 -0.00021 1.91661 A12 1.60049 0.00005 0.00027 0.00012 0.00039 1.60088 A13 1.54111 -0.00005 -0.00027 -0.00012 -0.00039 1.54071 A14 1.54111 -0.00005 -0.00027 -0.00012 -0.00039 1.54071 D1 1.95131 0.00000 -0.00013 0.00001 -0.00011 1.95120 D2 -1.95131 0.00000 0.00013 -0.00001 0.00011 -1.95120 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -1.95131 0.00000 0.00013 -0.00001 0.00011 -1.95120 D5 1.95131 0.00000 -0.00013 0.00001 -0.00011 1.95120 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 1.95131 0.00000 -0.00013 0.00001 -0.00011 1.95120 D8 -1.95131 0.00000 0.00013 -0.00001 0.00011 -1.95120 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -1.95131 0.00000 0.00013 -0.00001 0.00011 -1.95120 D11 1.95131 0.00000 -0.00013 0.00001 -0.00011 1.95120 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001427 0.001800 YES RMS Displacement 0.000575 0.001200 YES Predicted change in Energy=-4.025151D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.0934 -DE/DX = 0.0 ! ! R2 R(1,4) 2.0934 -DE/DX = 0.0 ! ! R3 R(1,7) 2.4894 -DE/DX = 0.0 ! ! R4 R(1,8) 2.4894 -DE/DX = 0.0 ! ! R5 R(2,5) 2.0934 -DE/DX = 0.0 ! ! R6 R(2,6) 2.0934 -DE/DX = 0.0 ! ! R7 R(2,7) 2.4894 -DE/DX = 0.0 ! ! R8 R(2,8) 2.4894 -DE/DX = 0.0 ! ! A1 A(3,1,4) 121.7226 -DE/DX = 0.0 ! ! A2 A(3,1,7) 109.8257 -DE/DX = 0.0 ! ! A3 A(3,1,8) 109.8257 -DE/DX = 0.0 ! ! A4 A(4,1,7) 109.8257 -DE/DX = 0.0 ! ! A5 A(4,1,8) 109.8257 -DE/DX = 0.0 ! ! A6 A(7,1,8) 91.7012 -DE/DX = 0.0001 ! ! A7 A(5,2,6) 121.7226 -DE/DX = 0.0 ! ! A8 A(5,2,7) 109.8257 -DE/DX = 0.0 ! ! A9 A(5,2,8) 109.8257 -DE/DX = 0.0 ! ! A10 A(6,2,7) 109.8257 -DE/DX = 0.0 ! ! A11 A(6,2,8) 109.8257 -DE/DX = 0.0 ! ! A12 A(7,2,8) 91.7012 -DE/DX = 0.0001 ! ! A13 A(1,7,2) 88.2988 -DE/DX = -0.0001 ! ! A14 A(1,8,2) 88.2988 -DE/DX = -0.0001 ! ! D1 D(3,1,7,2) 111.8017 -DE/DX = 0.0 ! ! D2 D(4,1,7,2) -111.8017 -DE/DX = 0.0 ! ! D3 D(8,1,7,2) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,8,2) -111.8017 -DE/DX = 0.0 ! ! D5 D(4,1,8,2) 111.8017 -DE/DX = 0.0 ! ! D6 D(7,1,8,2) 0.0 -DE/DX = 0.0 ! ! D7 D(5,2,7,1) 111.8017 -DE/DX = 0.0 ! ! D8 D(6,2,7,1) -111.8017 -DE/DX = 0.0 ! ! D9 D(8,2,7,1) 0.0 -DE/DX = 0.0 ! ! D10 D(5,2,8,1) -111.8017 -DE/DX = 0.0 ! ! D11 D(6,2,8,1) 111.8017 -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 0.000000 0.000000 -1.733976 2 13 0 0.000000 0.000000 1.733976 3 17 0 0.000000 1.828462 -2.753304 4 17 0 0.000000 -1.828462 -2.753304 5 17 0 0.000000 -1.828462 2.753304 6 17 0 0.000000 1.828462 2.753304 7 35 0 1.786239 0.000000 0.000000 8 35 0 -1.786239 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.467952 0.000000 3 Cl 2.093395 4.845508 0.000000 4 Cl 2.093395 4.845508 3.656924 0.000000 5 Cl 4.845508 2.093395 6.610281 5.506607 0.000000 6 Cl 4.845508 2.093395 5.506607 6.610281 3.656924 7 Br 2.489442 2.489442 3.756941 3.756941 3.756941 8 Br 2.489442 2.489442 3.756941 3.756941 3.756941 6 7 8 6 Cl 0.000000 7 Br 3.756941 0.000000 8 Br 3.756941 3.572477 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.733976 0.000000 0.000000 2 13 0 -1.733976 0.000000 0.000000 3 17 0 2.753304 1.828462 0.000000 4 17 0 2.753304 -1.828462 0.000000 5 17 0 -2.753304 -1.828462 0.000000 6 17 0 -2.753304 1.828462 0.000000 7 35 0 0.000000 0.000000 1.786239 8 35 0 0.000000 0.000000 -1.786239 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5203425 0.2989980 0.2927694 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (B3U) (B1U) (B3U) (AG) (B2G) (B2U) (B1G) (AG) (B2G) (B3U) (B1U) (B2U) (AG) (B1G) (B3U) (AG) (B1G) (B2U) (AG) (B3G) (B3U) (AU) (B3U) (B2G) (B1U) (B3G) (AG) (AU) (B2U) (B1G) (AG) (B1U) (B3U) (B2G) (B3G) (B2U) (B3U) (AG) (B1G) (B2U) (B2G) (B1U) (B3U) (B2U) (AG) (B1G) (B3U) (AU) (B2U) (B3G) (B1G) (B2G) (B1U) (AG) (B3U) (B2U) (B1G) (B1U) (B2G) (AU) (B3G) (AG) (B3U) (AG) (B3U) (B1G) (B2U) (B1U) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.53735-101.53734-101.53733-101.53733 -56.15907 Alpha occ. eigenvalues -- -56.15906 -9.47114 -9.47112 -9.47109 -9.47109 Alpha occ. eigenvalues -- -7.23077 -7.23077 -7.23075 -7.23075 -7.22606 Alpha occ. eigenvalues -- -7.22606 -7.22604 -7.22603 -7.22587 -7.22585 Alpha occ. eigenvalues -- -7.22585 -7.22584 -4.24815 -4.24815 -2.80226 Alpha occ. eigenvalues -- -2.80226 -2.80143 -2.80143 -2.79926 -2.79925 Alpha occ. eigenvalues -- -0.85443 -0.84202 -0.83147 -0.83134 -0.83027 Alpha occ. eigenvalues -- -0.82358 -0.49397 -0.48448 -0.43058 -0.42576 Alpha occ. eigenvalues -- -0.41811 -0.40559 -0.40319 -0.38047 -0.37060 Alpha occ. eigenvalues -- -0.36916 -0.35836 -0.35662 -0.35472 -0.34942 Alpha occ. eigenvalues -- -0.34692 -0.34238 -0.33790 -0.33500 Alpha virt. eigenvalues -- -0.06869 -0.06249 -0.03022 0.01477 0.01675 Alpha virt. eigenvalues -- 0.02756 0.02920 0.04707 0.08944 0.11975 Alpha virt. eigenvalues -- 0.13534 0.14950 0.16251 0.17933 0.18188 Alpha virt. eigenvalues -- 0.21432 0.32026 0.32838 0.32973 0.33802 Alpha virt. eigenvalues -- 0.34032 0.34116 0.34783 0.41236 0.43200 Alpha virt. eigenvalues -- 0.43427 0.43577 0.45089 0.45511 0.46133 Alpha virt. eigenvalues -- 0.48471 0.50120 0.50681 0.53934 0.55136 Alpha virt. eigenvalues -- 0.55987 0.57297 0.59703 0.60598 0.61081 Alpha virt. eigenvalues -- 0.61903 0.62576 0.62890 0.64004 0.67432 Alpha virt. eigenvalues -- 0.68114 0.68426 0.79572 0.84946 0.85003 Alpha virt. eigenvalues -- 0.85079 0.85219 0.85302 0.85403 0.85561 Alpha virt. eigenvalues -- 0.86535 0.89331 0.90270 0.91719 0.92679 Alpha virt. eigenvalues -- 0.94962 0.95380 0.98994 1.01992 1.20463 Alpha virt. eigenvalues -- 1.21256 1.27178 1.27704 19.05573 19.81296 Molecular Orbital Coefficients: 1 2 3 4 5 (B1G)--O (B3U)--O (AG)--O (B2U)--O (AG)--O Eigenvalues -- -101.53735-101.53734-101.53733-101.53733 -56.15907 1 1 Al 1S 0.00000 0.00000 0.00000 0.00000 0.70514 2 2S 0.00000 0.00005 -0.00003 0.00000 0.00774 3 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 4 2PY -0.00002 0.00000 0.00000 -0.00002 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 0.00021 -0.00010 0.00000 -0.00300 7 3PX 0.00000 -0.00024 -0.00028 0.00000 -0.00013 8 3PY -0.00024 0.00000 0.00000 -0.00024 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 -0.00333 -0.00137 0.00000 0.00046 11 4PX 0.00000 0.00050 -0.00045 0.00000 -0.00020 12 4PY -0.00173 0.00000 0.00000 -0.00092 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5D 0 0.00000 0.00004 0.00004 0.00000 0.00025 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 5D+2 0.00000 -0.00001 0.00001 0.00000 0.00013 18 5D-2 -0.00003 0.00000 0.00000 0.00001 0.00000 19 2 Al 1S 0.00000 0.00000 0.00000 0.00000 0.70514 20 2S 0.00000 -0.00005 -0.00003 0.00000 0.00774 21 2PX 0.00000 -0.00001 0.00000 0.00000 0.00000 22 2PY 0.00002 0.00000 0.00000 -0.00002 0.00000 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 24 3S 0.00000 -0.00021 -0.00010 0.00000 -0.00300 25 3PX 0.00000 -0.00024 0.00028 0.00000 0.00013 26 3PY 0.00024 0.00000 0.00000 -0.00024 0.00000 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 28 4S 0.00000 0.00333 -0.00137 0.00000 0.00046 29 4PX 0.00000 0.00050 0.00045 0.00000 0.00020 30 4PY 0.00173 0.00000 0.00000 -0.00092 0.00000 31 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 32 5D 0 0.00000 -0.00004 0.00004 0.00000 0.00025 33 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 34 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 5D+2 0.00000 0.00001 0.00001 0.00000 0.00013 36 5D-2 -0.00003 0.00000 0.00000 -0.00001 0.00000 37 3 Cl 1S 0.49823 0.49823 0.49824 0.49824 0.00000 38 2S 0.00635 0.00634 0.00635 0.00636 -0.00004 39 2PX -0.00003 -0.00002 -0.00001 -0.00003 0.00003 40 2PY -0.00003 -0.00003 -0.00003 -0.00003 0.00003 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S -0.00267 -0.00265 -0.00253 -0.00248 -0.00015 43 3PX 0.00010 0.00008 0.00004 0.00010 -0.00010 44 3PY 0.00008 0.00012 0.00012 0.00007 -0.00009 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4S 0.00258 0.00251 0.00216 0.00203 0.00067 47 4PX -0.00042 -0.00036 -0.00014 -0.00035 -0.00016 48 4PY -0.00032 -0.00056 -0.00052 -0.00025 -0.00048 49 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 5D 0 -0.00001 -0.00002 -0.00002 -0.00002 -0.00010 51 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 5D+2 0.00001 -0.00003 -0.00004 0.00001 -0.00009 54 5D-2 0.00003 0.00003 0.00002 0.00002 0.00015 55 4 Cl 1S -0.49823 0.49823 0.49824 -0.49824 0.00000 56 2S -0.00635 0.00634 0.00635 -0.00636 -0.00004 57 2PX 0.00003 -0.00002 -0.00001 0.00003 0.00003 58 2PY -0.00003 0.00003 0.00003 -0.00003 -0.00003 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S 0.00267 -0.00265 -0.00253 0.00248 -0.00015 61 3PX -0.00010 0.00008 0.00004 -0.00010 -0.00010 62 3PY 0.00008 -0.00012 -0.00012 0.00007 0.00009 63 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4S -0.00258 0.00251 0.00216 -0.00203 0.00067 65 4PX 0.00042 -0.00036 -0.00014 0.00035 -0.00016 66 4PY -0.00032 0.00056 0.00052 -0.00025 0.00048 67 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5D 0 0.00001 -0.00002 -0.00002 0.00002 -0.00010 69 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 70 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 71 5D+2 -0.00001 -0.00003 -0.00004 -0.00001 -0.00009 72 5D-2 0.00003 -0.00003 -0.00002 0.00002 -0.00015 73 5 Cl 1S 0.49823 -0.49823 0.49824 -0.49824 0.00000 74 2S 0.00635 -0.00634 0.00635 -0.00636 -0.00004 75 2PX 0.00003 -0.00002 0.00001 -0.00003 -0.00003 76 2PY 0.00003 -0.00003 0.00003 -0.00003 -0.00003 77 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 3S -0.00267 0.00265 -0.00253 0.00248 -0.00015 79 3PX -0.00010 0.00008 -0.00004 0.00010 0.00010 80 3PY -0.00008 0.00012 -0.00012 0.00007 0.00009 81 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 4S 0.00258 -0.00251 0.00216 -0.00203 0.00067 83 4PX 0.00042 -0.00036 0.00014 -0.00035 0.00016 84 4PY 0.00032 -0.00056 0.00052 -0.00025 0.00048 85 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 5D 0 -0.00001 0.00002 -0.00002 0.00002 -0.00010 87 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 88 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 89 5D+2 0.00001 0.00003 -0.00004 -0.00001 -0.00009 90 5D-2 0.00003 -0.00003 0.00002 -0.00002 0.00015 91 6 Cl 1S -0.49823 -0.49823 0.49824 0.49824 0.00000 92 2S -0.00635 -0.00634 0.00635 0.00636 -0.00004 93 2PX -0.00003 -0.00002 0.00001 0.00003 -0.00003 94 2PY 0.00003 0.00003 -0.00003 -0.00003 0.00003 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00267 0.00265 -0.00253 -0.00248 -0.00015 97 3PX 0.00010 0.00008 -0.00004 -0.00010 0.00010 98 3PY -0.00008 -0.00012 0.00012 0.00007 -0.00009 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4S -0.00258 -0.00251 0.00216 0.00203 0.00067 101 4PX -0.00042 -0.00036 0.00014 0.00035 0.00016 102 4PY 0.00032 0.00056 -0.00052 -0.00025 -0.00048 103 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 104 5D 0 0.00001 0.00002 -0.00002 -0.00002 -0.00010 105 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 106 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 5D+2 -0.00001 0.00003 -0.00004 0.00001 -0.00009 108 5D-2 0.00003 0.00003 -0.00002 -0.00002 -0.00015 109 7 Br 1S 0.00000 0.00000 -0.00003 0.00000 -0.00008 110 2S 0.00000 0.00000 0.00024 0.00000 0.00023 111 3PX 0.00000 -0.00016 0.00000 0.00000 0.00000 112 3PY 0.00000 0.00000 0.00000 -0.00009 0.00000 113 3PZ 0.00000 0.00000 -0.00008 0.00000 0.00007 114 4PX 0.00000 0.00078 0.00000 0.00000 0.00000 115 4PY 0.00000 0.00000 0.00000 0.00038 0.00000 116 4PZ 0.00000 0.00000 0.00009 0.00000 -0.00044 117 8 Br 1S 0.00000 0.00000 -0.00003 0.00000 -0.00008 118 2S 0.00000 0.00000 0.00024 0.00000 0.00023 119 3PX 0.00000 -0.00016 0.00000 0.00000 0.00000 120 3PY 0.00000 0.00000 0.00000 -0.00009 0.00000 121 3PZ 0.00000 0.00000 0.00008 0.00000 -0.00007 122 4PX 0.00000 0.00078 0.00000 0.00000 0.00000 123 4PY 0.00000 0.00000 0.00000 0.00038 0.00000 124 4PZ 0.00000 0.00000 -0.00009 0.00000 0.00044 6 7 8 9 10 (B3U)--O (B1G)--O (B3U)--O (AG)--O (B2U)--O Eigenvalues -- -56.15906 -9.47114 -9.47112 -9.47109 -9.47109 1 1 Al 1S 0.70514 0.00000 -0.00001 -0.00002 0.00000 2 2S 0.00776 0.00000 -0.00023 0.00017 0.00000 3 2PX 0.00002 0.00000 0.00005 -0.00002 0.00000 4 2PY 0.00000 0.00012 0.00000 0.00000 0.00011 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 6 3S -0.00275 0.00000 -0.00125 0.00039 0.00000 7 3PX -0.00038 0.00000 0.00116 0.00144 0.00000 8 3PY 0.00000 0.00110 0.00000 0.00000 0.00112 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 10 4S -0.00017 0.00000 0.01775 0.00751 0.00000 11 4PX -0.00004 0.00000 -0.00243 0.00255 0.00000 12 4PY 0.00000 0.00954 0.00000 0.00000 0.00509 13 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 14 5D 0 0.00021 0.00000 -0.00016 -0.00015 0.00000 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 16 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 5D+2 0.00021 0.00000 0.00012 -0.00003 0.00000 18 5D-2 0.00000 0.00009 0.00000 0.00000 -0.00012 19 2 Al 1S -0.70514 0.00000 0.00001 -0.00002 0.00000 20 2S 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-0.00158 -0.00161 41 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 42 3S -0.00028 0.02168 0.02153 0.02093 0.02070 43 3PX -0.00006 -0.00064 -0.00050 -0.00028 -0.00064 44 3PY -0.00008 -0.00060 -0.00078 -0.00079 -0.00055 45 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 46 4S 0.00098 -0.01482 -0.01433 -0.01251 -0.01182 47 4PX -0.00029 0.00226 0.00190 0.00074 0.00187 48 4PY -0.00058 0.00171 0.00299 0.00278 0.00134 49 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 50 5D 0 -0.00011 -0.00002 0.00001 0.00002 0.00000 51 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 52 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 53 5D+2 -0.00009 -0.00009 0.00006 0.00011 -0.00009 54 5D-2 0.00016 -0.00004 -0.00004 0.00000 0.00000 55 4 Cl 1S 0.00000 0.14281 -0.14282 -0.14284 0.14284 56 2S -0.00005 -0.51387 0.51389 0.51386 -0.51382 57 2PX 0.00002 0.00090 -0.00092 -0.00096 0.00089 58 2PY -0.00003 -0.00160 0.00158 0.00158 -0.00161 59 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 60 3S -0.00028 -0.02168 0.02153 0.02093 -0.02070 61 3PX -0.00006 0.00064 -0.00050 -0.00028 0.00064 62 3PY 0.00008 -0.00060 0.00078 0.00079 -0.00055 63 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 64 4S 0.00098 0.01482 -0.01433 -0.01251 0.01182 65 4PX -0.00029 -0.00226 0.00190 0.00074 -0.00187 66 4PY 0.00058 0.00171 -0.00299 -0.00278 0.00134 67 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 68 5D 0 -0.00011 0.00002 0.00001 0.00002 0.00000 69 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 70 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 71 5D+2 -0.00009 0.00009 0.00006 0.00011 0.00009 72 5D-2 -0.00016 -0.00004 0.00004 0.00000 0.00000 73 5 Cl 1S 0.00000 -0.14281 0.14282 -0.14284 0.14284 74 2S 0.00005 0.51387 -0.51389 0.51386 -0.51382 75 2PX 0.00002 0.00090 -0.00092 0.00096 -0.00089 76 2PY 0.00003 0.00160 -0.00158 0.00158 -0.00161 77 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 78 3S 0.00028 0.02168 -0.02153 0.02093 -0.02070 79 3PX -0.00006 0.00064 -0.00050 0.00028 -0.00064 80 3PY -0.00008 0.00060 -0.00078 0.00079 -0.00055 81 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 82 4S -0.00098 -0.01482 0.01433 -0.01251 0.01182 83 4PX -0.00029 -0.00226 0.00190 -0.00074 0.00187 84 4PY -0.00058 -0.00171 0.00299 -0.00278 0.00134 85 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 86 5D 0 0.00011 -0.00002 -0.00001 0.00002 0.00000 87 5D+1 0.00000 0.00000 0.00000 0.00000 0.00000 88 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 89 5D+2 0.00009 -0.00009 -0.00006 0.00011 0.00009 90 5D-2 -0.00016 -0.00004 0.00004 0.00000 0.00000 91 6 Cl 1S 0.00000 0.14281 0.14282 -0.14284 -0.14284 92 2S 0.00005 -0.51387 -0.51389 0.51386 0.51382 93 2PX 0.00002 -0.00090 -0.00092 0.00096 0.00089 94 2PY -0.00003 0.00160 0.00158 -0.00158 -0.00161 95 2PZ 0.00000 0.00000 0.00000 0.00000 0.00000 96 3S 0.00028 -0.02168 -0.02153 0.02093 0.02070 97 3PX -0.00006 -0.00064 -0.00050 0.00028 0.00064 98 3PY 0.00008 0.00060 0.00078 -0.00079 -0.00055 99 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 100 4S -0.00098 0.01482 0.01433 -0.01251 -0.01182 101 4PX -0.00029 0.00226 0.00190 -0.00074 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0.00000 -0.00002 112 3PY 0.00000 0.00000 0.00000 0.00000 -0.00013 113 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 114 4PX -0.00013 -0.00086 -0.00031 -0.00062 -0.00003 115 4PY -0.00010 -0.00048 -0.00004 -0.00010 -0.00102 116 4PZ -0.00005 -0.00048 -0.00012 -0.00008 0.00030 117 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00000 -0.00009 -0.00001 -0.00007 0.00006 119 3PX 0.00000 -0.00001 0.00000 0.00000 -0.00002 120 3PY 0.00000 0.00000 0.00000 0.00000 -0.00013 121 3PZ 0.00000 0.00000 0.00000 0.00000 0.00004 122 4PX -0.00013 -0.00086 -0.00031 -0.00062 -0.00003 123 4PY -0.00010 -0.00048 -0.00004 -0.00010 -0.00102 124 4PZ -0.00005 -0.00048 -0.00012 -0.00008 0.00030 101 102 103 104 105 101 4PX 0.23118 102 4PY 0.00000 0.15193 103 4PZ 0.00000 0.00000 0.28572 104 5D 0 0.00000 0.00000 0.00000 0.00062 105 5D+1 0.00000 0.00000 0.00000 0.00000 0.00032 106 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 107 5D+2 0.00000 0.00000 0.00000 0.00000 0.00000 108 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 109 7 Br 1S -0.00002 -0.00001 -0.00003 0.00000 0.00000 110 2S -0.00054 -0.00003 -0.00060 0.00000 0.00000 111 3PX -0.00039 -0.00020 -0.00031 0.00000 0.00000 112 3PY -0.00034 -0.00004 -0.00009 0.00000 0.00000 113 3PZ -0.00028 -0.00002 -0.00005 0.00000 0.00000 114 4PX -0.00266 -0.00078 -0.00240 0.00000 0.00001 115 4PY -0.00222 -0.00013 -0.00029 0.00000 0.00001 116 4PZ -0.00182 -0.00005 -0.00020 0.00000 0.00000 117 8 Br 1S -0.00002 -0.00001 -0.00003 0.00000 0.00000 118 2S -0.00054 -0.00003 -0.00060 0.00000 0.00000 119 3PX -0.00039 -0.00020 -0.00031 0.00000 0.00000 120 3PY -0.00034 -0.00004 -0.00009 0.00000 0.00000 121 3PZ -0.00028 -0.00002 -0.00005 0.00000 0.00000 122 4PX -0.00266 -0.00078 -0.00240 0.00000 0.00001 123 4PY -0.00222 -0.00013 -0.00029 0.00000 0.00001 124 4PZ -0.00182 -0.00005 -0.00020 0.00000 0.00000 106 107 108 109 110 106 5D-1 0.00089 107 5D+2 0.00000 0.00136 108 5D-2 0.00000 0.00000 0.00169 109 7 Br 1S 0.00000 0.00000 0.00000 0.16486 110 2S 0.00000 0.00000 0.00000 0.32084 1.20447 111 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00001 118 2S 0.00000 0.00000 0.00000 0.00001 0.00034 119 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00032 122 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 123 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4PZ 0.00000 0.00000 0.00000 -0.00024 -0.00310 111 112 113 114 115 111 3PX 0.52827 112 3PY 0.00000 0.61859 113 3PZ 0.00000 0.00000 0.54052 114 4PX 0.27933 0.00000 0.00000 0.32538 115 4PY 0.00000 0.37952 0.00000 0.00000 0.50571 116 4PZ 0.00000 0.00000 0.30139 0.00000 0.00000 117 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00000 0.00000 -0.00032 0.00000 0.00000 119 3PX 0.00000 0.00000 0.00000 -0.00017 0.00000 120 3PY 0.00000 0.00000 0.00000 0.00000 -0.00022 121 3PZ 0.00000 0.00000 -0.00010 0.00000 0.00000 122 4PX -0.00017 0.00000 0.00000 -0.00105 0.00000 123 4PY 0.00000 -0.00022 0.00000 0.00000 -0.00233 124 4PZ 0.00000 0.00000 -0.00563 0.00000 0.00000 116 117 118 119 120 116 4PZ 0.36609 117 8 Br 1S -0.00024 0.16486 118 2S -0.00310 0.32084 1.20447 119 3PX 0.00000 0.00000 0.00000 0.52827 120 3PY 0.00000 0.00000 0.00000 0.00000 0.61859 121 3PZ -0.00563 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 0.00000 0.00000 0.27933 0.00000 123 4PY 0.00000 0.00000 0.00000 0.00000 0.37952 124 4PZ -0.02491 0.00000 0.00000 0.00000 0.00000 121 122 123 124 121 3PZ 0.54052 122 4PX 0.00000 0.32538 123 4PY 0.00000 0.00000 0.50571 124 4PZ 0.30139 0.00000 0.00000 0.36609 Gross orbital populations: 1 1 1 Al 1S 1.99970 2 2S 1.99563 3 2PX 1.98736 4 2PY 1.98852 5 2PZ 1.98723 6 3S 0.83021 7 3PX 0.42114 8 3PY 0.51062 9 3PZ 0.34417 10 4S -0.02757 11 4PX 0.05895 12 4PY 0.03881 13 4PZ 0.04675 14 5D 0 0.03801 15 5D+1 0.07202 16 5D-1 0.04862 17 5D+2 0.08347 18 5D-2 0.08571 19 2 Al 1S 1.99970 20 2S 1.99563 21 2PX 1.98736 22 2PY 1.98852 23 2PZ 1.98723 24 3S 0.83021 25 3PX 0.42114 26 3PY 0.51062 27 3PZ 0.34417 28 4S -0.02757 29 4PX 0.05895 30 4PY 0.03881 31 4PZ 0.04675 32 5D 0 0.03801 33 5D+1 0.07202 34 5D-1 0.04862 35 5D+2 0.08347 36 5D-2 0.08571 37 3 Cl 1S 1.99965 38 2S 1.99703 39 2PX 1.99114 40 2PY 1.99035 41 2PZ 1.99164 42 3S 1.40971 43 3PX 1.22959 44 3PY 1.15313 45 3PZ 1.25933 46 4S 0.52433 47 4PX 0.55392 48 4PY 0.43504 49 4PZ 0.63696 50 5D 0 0.00176 51 5D+1 0.00062 52 5D-1 0.00158 53 5D+2 0.00298 54 5D-2 0.00451 55 4 Cl 1S 1.99965 56 2S 1.99703 57 2PX 1.99114 58 2PY 1.99035 59 2PZ 1.99164 60 3S 1.40971 61 3PX 1.22959 62 3PY 1.15313 63 3PZ 1.25933 64 4S 0.52433 65 4PX 0.55392 66 4PY 0.43504 67 4PZ 0.63696 68 5D 0 0.00176 69 5D+1 0.00062 70 5D-1 0.00158 71 5D+2 0.00298 72 5D-2 0.00451 73 5 Cl 1S 1.99965 74 2S 1.99703 75 2PX 1.99114 76 2PY 1.99035 77 2PZ 1.99164 78 3S 1.40971 79 3PX 1.22959 80 3PY 1.15313 81 3PZ 1.25933 82 4S 0.52433 83 4PX 0.55392 84 4PY 0.43504 85 4PZ 0.63696 86 5D 0 0.00176 87 5D+1 0.00062 88 5D-1 0.00158 89 5D+2 0.00298 90 5D-2 0.00451 91 6 Cl 1S 1.99965 92 2S 1.99703 93 2PX 1.99114 94 2PY 1.99035 95 2PZ 1.99164 96 3S 1.40971 97 3PX 1.22959 98 3PY 1.15313 99 3PZ 1.25933 100 4S 0.52433 101 4PX 0.55392 102 4PY 0.43504 103 4PZ 0.63696 104 5D 0 0.00176 105 5D+1 0.00062 106 5D-1 0.00158 107 5D+2 0.00298 108 5D-2 0.00451 109 7 Br 1S 0.48297 110 2S 1.48986 111 3PX 0.88736 112 3PY 1.01212 113 3PZ 0.90882 114 4PX 0.69408 115 4PY 0.90885 116 4PZ 0.74003 117 8 Br 1S 0.48297 118 2S 1.48986 119 3PX 0.88736 120 3PY 1.01212 121 3PZ 0.90882 122 4PX 0.69408 123 4PY 0.90885 124 4PZ 0.74003 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.303319 -0.036856 0.412340 0.412340 -0.004217 -0.004217 2 Al -0.036856 11.303319 -0.004217 -0.004217 0.412340 0.412340 3 Cl 0.412340 -0.004217 16.828050 -0.017338 -0.000001 0.000047 4 Cl 0.412340 -0.004217 -0.017338 16.828050 0.000047 -0.000001 5 Cl -0.004217 0.412340 -0.000001 0.000047 16.828050 -0.017338 6 Cl -0.004217 0.412340 0.000047 -0.000001 -0.017338 16.828050 7 Br 0.213315 0.213315 -0.017799 -0.017799 -0.017799 -0.017799 8 Br 0.213315 0.213315 -0.017799 -0.017799 -0.017799 -0.017799 7 8 1 Al 0.213315 0.213315 2 Al 0.213315 0.213315 3 Cl -0.017799 -0.017799 4 Cl -0.017799 -0.017799 5 Cl -0.017799 -0.017799 6 Cl -0.017799 -0.017799 7 Br 6.816063 -0.047402 8 Br -0.047402 6.816063 Mulliken charges: 1 1 Al 0.490662 2 Al 0.490662 3 Cl -0.183283 4 Cl -0.183283 5 Cl -0.183283 6 Cl -0.183283 7 Br -0.124095 8 Br -0.124095 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.490662 2 Al 0.490662 3 Cl -0.183283 4 Cl -0.183283 5 Cl -0.183283 6 Cl -0.183283 7 Br -0.124095 8 Br -0.124095 Electronic spatial extent (au): = 3339.7406 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= -115.7148 YY= -114.1645 ZZ= -104.1893 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3586 YY= -2.8083 ZZ= 7.1669 XY= 0.0000 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= -2993.3876 YYYY= -1154.6148 ZZZZ= -708.3873 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -710.4464 XXZZ= -580.6049 YYZZ= -317.3670 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.499718227091D+02 E-N=-7.084618920856D+03 KE= 2.329846442079D+03 Symmetry AG KE= 6.165029267433D+02 Symmetry B1G KE= 4.348500611581D+02 Symmetry B2G KE= 6.651057662720D+01 Symmetry B3G KE= 4.698321845323D+01 Symmetry AU KE= 4.561563392202D+01 Symmetry B1U KE= 6.739542653221D+01 Symmetry B2U KE= 4.361655867573D+02 Symmetry B3U KE= 6.158230118859D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (B1G)--O -101.537347 137.059459 2 (B3U)--O -101.537342 137.060154 3 (AG)--O -101.537332 137.061526 4 (B2U)--O -101.537330 137.061847 5 (AG)--O -56.159067 79.223570 6 (B3U)--O -56.159063 79.224093 7 (B1G)--O -9.471137 21.702461 8 (B3U)--O -9.471117 21.704660 9 (AG)--O -9.471091 21.708181 10 (B2U)--O -9.471089 21.708686 11 (B2U)--O -7.230771 20.533606 12 (B1G)--O -7.230768 20.533983 13 (B3U)--O -7.230750 20.536786 14 (AG)--O -7.230748 20.537088 15 (B2G)--O -7.226063 20.544116 16 (B1U)--O -7.226058 20.545024 17 (B3G)--O -7.226037 20.548590 18 (AU)--O -7.226033 20.549275 19 (B3U)--O -7.225874 20.541845 20 (AG)--O -7.225855 20.545290 21 (B2U)--O -7.225852 20.545766 22 (B1G)--O -7.225845 20.546880 23 (AG)--O -4.248154 10.837575 24 (B3U)--O -4.248150 10.838489 25 (B1U)--O -2.802258 9.814958 26 (B2G)--O -2.802257 9.815656 27 (B3U)--O -2.801428 9.807235 28 (AG)--O -2.801426 9.807343 29 (B1G)--O -2.799260 9.803329 30 (B2U)--O -2.799251 9.804498 31 (AG)--O -0.854429 1.560118 32 (B3U)--O -0.842021 2.989384 33 (B2U)--O -0.831470 3.117460 34 (B1G)--O -0.831345 3.119836 35 (AG)--O -0.830265 1.914773 36 (B1U)--O -0.823578 0.484338 37 (B3U)--O -0.493965 1.509278 38 (AG)--O -0.484480 1.326569 39 (B2G)--O -0.430579 0.845162 40 (AG)--O -0.425764 1.626020 41 (B2U)--O -0.418107 1.816363 42 (B1G)--O -0.405588 2.324981 43 (B3U)--O -0.403193 1.619669 44 (B1U)--O -0.380472 1.065287 45 (B3G)--O -0.370597 1.104098 46 (B2U)--O -0.369163 1.418716 47 (AG)--O -0.358359 2.103410 48 (B1U)--O -0.356619 1.788107 49 (B3U)--O -0.354723 2.079913 50 (AU)--O -0.349421 2.258542 51 (B2G)--O -0.346922 2.050354 52 (B1G)--O -0.342383 2.334102 53 (B3G)--O -0.337897 1.838920 54 (B2U)--O -0.335001 2.075852 55 (AG)--V -0.068694 1.796116 56 (B3U)--V -0.062487 2.029248 57 (B1U)--V -0.030218 1.267265 58 (B3U)--V 0.014767 1.223465 59 (AG)--V 0.016751 1.195232 60 (B2G)--V 0.027563 1.407281 61 (B2U)--V 0.029196 1.020051 62 (B1G)--V 0.047070 1.171264 63 (AG)--V 0.089442 1.056815 64 (B2G)--V 0.119755 0.917146 65 (B3U)--V 0.135343 1.420569 66 (B1U)--V 0.149496 1.062963 67 (B2U)--V 0.162512 1.587450 68 (AG)--V 0.179325 1.405211 69 (B1G)--V 0.181882 1.570382 70 (B3U)--V 0.214319 1.032500 71 (AG)--V 0.320260 1.371708 72 (B1G)--V 0.328381 1.617342 73 (B2U)--V 0.329725 1.722268 74 (AG)--V 0.338022 1.750259 75 (B3G)--V 0.340323 1.717786 76 (B3U)--V 0.341158 1.699414 77 (AU)--V 0.347826 1.665281 78 (B3U)--V 0.412358 1.499299 79 (B2G)--V 0.432000 1.395536 80 (B1U)--V 0.434266 1.593299 81 (B3G)--V 0.435774 1.823604 82 (AG)--V 0.450890 1.563078 83 (AU)--V 0.455111 2.429897 84 (B2U)--V 0.461328 2.317760 85 (B1G)--V 0.484714 2.624714 86 (AG)--V 0.501200 2.452543 87 (B1U)--V 0.506809 1.998374 88 (B3U)--V 0.539340 1.920402 89 (B2G)--V 0.551359 2.524671 90 (B3G)--V 0.559873 1.819751 91 (B2U)--V 0.572966 2.114683 92 (B3U)--V 0.597032 2.680176 93 (AG)--V 0.605977 2.532716 94 (B1G)--V 0.610806 2.891438 95 (B2U)--V 0.619025 3.329696 96 (B2G)--V 0.625763 1.476911 97 (B1U)--V 0.628895 1.895236 98 (B3U)--V 0.640040 2.655790 99 (B2U)--V 0.674316 2.084286 100 (AG)--V 0.681138 2.772921 101 (B1G)--V 0.684255 3.132667 102 (B3U)--V 0.795720 2.268093 103 (AU)--V 0.849457 2.625240 104 (B2U)--V 0.850026 2.628222 105 (B3G)--V 0.850785 2.622908 106 (B1G)--V 0.852194 2.628873 107 (B2G)--V 0.853020 2.627900 108 (B1U)--V 0.854033 2.627611 109 (AG)--V 0.855611 2.634170 110 (B3U)--V 0.865345 2.635086 111 (B2U)--V 0.893307 2.728827 112 (B1G)--V 0.902700 2.790236 113 (B1U)--V 0.917191 2.675248 114 (B2G)--V 0.926794 2.686253 115 (AU)--V 0.949619 2.646637 116 (B3G)--V 0.953803 2.639042 117 (AG)--V 0.989940 2.754038 118 (B3U)--V 1.019921 2.723091 119 (AG)--V 1.204630 3.084784 120 (B3U)--V 1.212564 3.096440 121 (B1G)--V 1.271784 3.219663 122 (B2U)--V 1.277041 3.210144 123 (B1U)--V 19.055730 4.371966 124 (AG)--V 19.812960 4.448632 Total kinetic energy from orbitals= 2.329846442079D+03 1|1| IMPERIAL COLLEGE-SKCH-135-022|FOpt|RB3LYP|Gen|Al2Br2Cl4|MJ1516|24 -May-2019|0||# opt freq b3lyp/gen geom=connectivity gfinput integral=g rid=ultrafine pop=full pseudo=read||Al2Cl4Br2 Opt Term Br||0,1|Al,0.,0 .,-1.7339758372|Al,0.,0.,1.7339758372|Cl,0.,1.8284621038,-2.7533035439 |Cl,0.,-1.8284621038,-2.7533035439|Cl,0.,-1.8284621038,2.7533035439|Cl ,0.,1.8284621038,2.7533035439|Br,1.7862385279,0.,0.|Br,-1.7862385279,0 .,0.||Version=EM64W-G09RevD.01|State=1-AG|HF=-2352.4063254|RMSD=2.528e -009|RMSF=1.992e-005|Dipole=0.,0.,0.|Quadrupole=5.3284318,-2.0878829,- 3.2405488,0.,0.,0.|PG=D02H [C2(Al1.Al1),C2"(Br1.Br1),SG"(Cl4)]||@ THE REAL VOYAGE OF DISCOVERY CONSISTS NOT IN SEEKING NEW LANDSCAPES BUT IN HAVING NEW EYES. -- MARCEL PROUST Job cpu time: 0 days 0 hours 1 minutes 34.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri May 24 15:09:35 2019. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq ------------------------------------------------------------------ 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=7,6=2,11=2,14=-4,16=1,17=8,24=10,25=1,30=1,67=1,70=2,71=2,74=-5,75=-5,82=7,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "C:\G09W\Scratch\Gau-13292.chk" --------------------- Al2Cl4Br2 Opt Term Br --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Al,0,0.,0.,-1.7339758372 Al,0,0.,0.,1.7339758372 Cl,0,0.,1.8284621038,-2.7533035439 Cl,0,0.,-1.8284621038,-2.7533035439 Cl,0,0.,-1.8284621038,2.7533035439 Cl,0,0.,1.8284621038,2.7533035439 Br,0,1.7862385279,0.,0. Br,0,-1.7862385279,0.,0. Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.0934 calculate D2E/DX2 analytically ! ! R2 R(1,4) 2.0934 calculate D2E/DX2 analytically ! ! R3 R(1,7) 2.4894 calculate D2E/DX2 analytically ! ! R4 R(1,8) 2.4894 calculate D2E/DX2 analytically ! ! R5 R(2,5) 2.0934 calculate D2E/DX2 analytically ! ! R6 R(2,6) 2.0934 calculate D2E/DX2 analytically ! ! R7 R(2,7) 2.4894 calculate D2E/DX2 analytically ! ! R8 R(2,8) 2.4894 calculate D2E/DX2 analytically ! ! A1 A(3,1,4) 121.7226 calculate D2E/DX2 analytically ! ! A2 A(3,1,7) 109.8257 calculate D2E/DX2 analytically ! ! A3 A(3,1,8) 109.8257 calculate D2E/DX2 analytically ! ! A4 A(4,1,7) 109.8257 calculate D2E/DX2 analytically ! ! A5 A(4,1,8) 109.8257 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 91.7012 calculate D2E/DX2 analytically ! ! A7 A(5,2,6) 121.7226 calculate D2E/DX2 analytically ! ! A8 A(5,2,7) 109.8257 calculate D2E/DX2 analytically ! ! A9 A(5,2,8) 109.8257 calculate D2E/DX2 analytically ! ! A10 A(6,2,7) 109.8257 calculate D2E/DX2 analytically ! ! A11 A(6,2,8) 109.8257 calculate D2E/DX2 analytically ! ! A12 A(7,2,8) 91.7012 calculate D2E/DX2 analytically ! ! A13 A(1,7,2) 88.2988 calculate D2E/DX2 analytically ! ! A14 A(1,8,2) 88.2988 calculate D2E/DX2 analytically ! ! D1 D(3,1,7,2) 111.8017 calculate D2E/DX2 analytically ! ! D2 D(4,1,7,2) -111.8017 calculate D2E/DX2 analytically ! ! D3 D(8,1,7,2) 0.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,8,2) -111.8017 calculate D2E/DX2 analytically ! ! D5 D(4,1,8,2) 111.8017 calculate D2E/DX2 analytically ! ! D6 D(7,1,8,2) 0.0 calculate D2E/DX2 analytically ! ! D7 D(5,2,7,1) 111.8017 calculate D2E/DX2 analytically ! ! D8 D(6,2,7,1) -111.8017 calculate D2E/DX2 analytically ! ! D9 D(8,2,7,1) 0.0 calculate D2E/DX2 analytically ! ! D10 D(5,2,8,1) -111.8017 calculate D2E/DX2 analytically ! ! D11 D(6,2,8,1) 111.8017 calculate D2E/DX2 analytically ! ! D12 D(7,2,8,1) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 0.000000 -1.733976 2 13 0 0.000000 0.000000 1.733976 3 17 0 0.000000 1.828462 -2.753304 4 17 0 0.000000 -1.828462 -2.753304 5 17 0 0.000000 -1.828462 2.753304 6 17 0 0.000000 1.828462 2.753304 7 35 0 1.786239 0.000000 0.000000 8 35 0 -1.786239 0.000000 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.467952 0.000000 3 Cl 2.093395 4.845508 0.000000 4 Cl 2.093395 4.845508 3.656924 0.000000 5 Cl 4.845508 2.093395 6.610281 5.506607 0.000000 6 Cl 4.845508 2.093395 5.506607 6.610281 3.656924 7 Br 2.489442 2.489442 3.756941 3.756941 3.756941 8 Br 2.489442 2.489442 3.756941 3.756941 3.756941 6 7 8 6 Cl 0.000000 7 Br 3.756941 0.000000 8 Br 3.756941 3.572477 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.733976 0.000000 0.000000 2 13 0 -1.733976 0.000000 0.000000 3 17 0 2.753304 1.828462 0.000000 4 17 0 2.753304 -1.828462 0.000000 5 17 0 -2.753304 -1.828462 0.000000 6 17 0 -2.753304 1.828462 0.000000 7 35 0 0.000000 0.000000 1.786239 8 35 0 0.000000 0.000000 -1.786239 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5203425 0.2989980 0.2927694 Basis read from chk: "C:\G09W\Scratch\Gau-13292.chk" (5D, 7F) Pseudo-potential data read from chk file. 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 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 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 **** 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 28 symmetry adapted cartesian basis functions of AG symmetry. There are 18 symmetry adapted cartesian basis functions of B1G symmetry. There are 11 symmetry adapted cartesian basis functions of B2G symmetry. There are 8 symmetry adapted cartesian basis functions of B3G symmetry. There are 6 symmetry adapted cartesian basis functions of AU symmetry. There are 13 symmetry adapted cartesian basis functions of B1U symmetry. There are 20 symmetry adapted cartesian basis functions of B2U symmetry. There are 26 symmetry adapted cartesian basis functions of B3U symmetry. There are 26 symmetry adapted basis functions of AG symmetry. There are 17 symmetry adapted basis functions of B1G symmetry. There are 11 symmetry adapted basis functions of B2G symmetry. There are 8 symmetry adapted basis functions of B3G symmetry. There are 6 symmetry adapted basis functions of AU symmetry. There are 13 symmetry adapted basis functions of B1U symmetry. There are 19 symmetry adapted basis functions of B2U symmetry. There are 24 symmetry adapted basis functions of B3U symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 749.9718227091 Hartrees. Warning! Br atom 7 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= 3 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. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.81D-03 NBF= 26 17 11 8 6 13 19 24 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 26 17 11 8 6 13 19 24 Initial guess from the checkpoint file: "C:\G09W\Scratch\Gau-13292.chk" 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 (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (B3U) (B1U) (B3U) (AG) (B2G) (B2U) (B1G) (AG) (B2G) (B3U) (B1U) (B2U) (AG) (B1G) (B3U) (AG) (B1G) (B2U) (AG) (B3G) (B3U) (AU) (B3U) (B2G) (B1U) (B3G) (AG) (AU) (B2U) (B1G) (AG) (B1U) (B3U) (B2G) (B3G) (B2U) (B3U) (AG) (B1G) (B2U) (B2G) (B1U) (B3U) (B2U) (AG) (B1G) (B3U) (AU) (B2U) (B3G) (B1G) (B2G) (B1U) (AG) (B3U) (B2U) (B1G) (B1U) (B2G) (AU) (B3G) (AG) (B3U) (AG) (B3U) (B1G) (B2U) (B1U) (AG) Keep R1 ints in memory in symmetry-blocked form, NReq=33987380. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.40632540 A.U. after 1 cycles NFock= 1 Conv=0.54D-09 -V/T= 2.0097 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 124 NBasis= 124 NAE= 54 NBE= 54 NFC= 0 NFV= 0 NROrb= 124 NOA= 54 NOB= 54 NVA= 70 NVB= 70 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=33919742. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 3.15D-14 8.33D-09 XBig12= 9.52D+01 3.63D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 3.15D-14 8.33D-09 XBig12= 1.07D+01 8.53D-01. 12 vectors produced by pass 2 Test12= 3.15D-14 8.33D-09 XBig12= 3.31D-01 1.71D-01. 12 vectors produced by pass 3 Test12= 3.15D-14 8.33D-09 XBig12= 2.60D-02 3.25D-02. 12 vectors produced by pass 4 Test12= 3.15D-14 8.33D-09 XBig12= 2.76D-04 4.82D-03. 12 vectors produced by pass 5 Test12= 3.15D-14 8.33D-09 XBig12= 3.66D-06 4.56D-04. 11 vectors produced by pass 6 Test12= 3.15D-14 8.33D-09 XBig12= 1.19D-08 2.02D-05. 4 vectors produced by pass 7 Test12= 3.15D-14 8.33D-09 XBig12= 4.04D-11 1.31D-06. 3 vectors produced by pass 8 Test12= 3.15D-14 8.33D-09 XBig12= 1.03D-13 6.80D-08. InvSVY: IOpt=1 It= 1 EMax= 2.27D-15 Solved reduced A of dimension 90 with 12 vectors. Isotropic polarizability for W= 0.000000 107.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B1G) (B3U) (AG) (B2U) (AG) (B3U) (B1G) (B3U) (AG) (B2U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (B3G) (AU) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (B3U) (B1U) (B3U) (AG) (B2G) (B2U) (B1G) (AG) (B2G) (B3U) (B1U) (B2U) (AG) (B1G) (B3U) (AG) (B1G) (B2U) (AG) (B3G) (B3U) (AU) (B3U) (B2G) (B1U) (B3G) (AG) (AU) (B2U) (B1G) (AG) (B1U) (B3U) (B2G) (B3G) (B2U) (B3U) (AG) (B1G) (B2U) (B2G) (B1U) (B3U) (B2U) (AG) (B1G) (B3U) (AU) (B2U) (B3G) (B1G) (B2G) (B1U) (AG) (B3U) (B2U) (B1G) (B1U) (B2G) (AU) (B3G) (AG) (B3U) (AG) (B3U) (B1G) (B2U) (B1U) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.53735-101.53734-101.53733-101.53733 -56.15907 Alpha occ. eigenvalues -- -56.15906 -9.47114 -9.47112 -9.47109 -9.47109 Alpha occ. eigenvalues -- -7.23077 -7.23077 -7.23075 -7.23075 -7.22606 Alpha occ. eigenvalues -- -7.22606 -7.22604 -7.22603 -7.22587 -7.22585 Alpha occ. eigenvalues -- -7.22585 -7.22584 -4.24815 -4.24815 -2.80226 Alpha occ. eigenvalues -- -2.80226 -2.80143 -2.80143 -2.79926 -2.79925 Alpha occ. eigenvalues -- -0.85443 -0.84202 -0.83147 -0.83134 -0.83027 Alpha occ. eigenvalues -- -0.82358 -0.49397 -0.48448 -0.43058 -0.42576 Alpha occ. eigenvalues -- -0.41811 -0.40559 -0.40319 -0.38047 -0.37060 Alpha occ. eigenvalues -- -0.36916 -0.35836 -0.35662 -0.35472 -0.34942 Alpha occ. eigenvalues -- -0.34692 -0.34238 -0.33790 -0.33500 Alpha virt. eigenvalues -- -0.06869 -0.06249 -0.03022 0.01477 0.01675 Alpha virt. eigenvalues -- 0.02756 0.02920 0.04707 0.08944 0.11975 Alpha virt. eigenvalues -- 0.13534 0.14950 0.16251 0.17933 0.18188 Alpha virt. eigenvalues -- 0.21432 0.32026 0.32838 0.32973 0.33802 Alpha virt. eigenvalues -- 0.34032 0.34116 0.34783 0.41236 0.43200 Alpha virt. eigenvalues -- 0.43427 0.43577 0.45089 0.45511 0.46133 Alpha virt. eigenvalues -- 0.48471 0.50120 0.50681 0.53934 0.55136 Alpha virt. eigenvalues -- 0.55987 0.57297 0.59703 0.60598 0.61081 Alpha virt. eigenvalues -- 0.61903 0.62576 0.62890 0.64004 0.67432 Alpha virt. eigenvalues -- 0.68114 0.68426 0.79572 0.84946 0.85003 Alpha virt. eigenvalues -- 0.85079 0.85219 0.85302 0.85403 0.85561 Alpha virt. eigenvalues -- 0.86535 0.89331 0.90270 0.91719 0.92679 Alpha virt. eigenvalues -- 0.94962 0.95380 0.98994 1.01992 1.20463 Alpha virt. eigenvalues -- 1.21256 1.27178 1.27704 19.05573 19.81296 Molecular Orbital Coefficients: 1 2 3 4 5 (B1G)--O (B3U)--O (AG)--O (B2U)--O (AG)--O Eigenvalues -- -101.53735-101.53734-101.53733-101.53733 -56.15907 1 1 Al 1S 0.00000 0.00000 0.00000 0.00000 0.70514 2 2S 0.00000 0.00005 -0.00003 0.00000 0.00774 3 2PX 0.00000 -0.00001 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0.32084 1.20447 111 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 112 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 113 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 114 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 115 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 116 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 117 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00001 118 2S 0.00000 0.00000 0.00000 0.00001 0.00034 119 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 120 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 121 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00032 122 4PX 0.00000 0.00000 0.00000 0.00000 0.00000 123 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 124 4PZ 0.00000 0.00000 0.00000 -0.00024 -0.00310 111 112 113 114 115 111 3PX 0.52827 112 3PY 0.00000 0.61859 113 3PZ 0.00000 0.00000 0.54052 114 4PX 0.27933 0.00000 0.00000 0.32538 115 4PY 0.00000 0.37952 0.00000 0.00000 0.50571 116 4PZ 0.00000 0.00000 0.30139 0.00000 0.00000 117 8 Br 1S 0.00000 0.00000 0.00000 0.00000 0.00000 118 2S 0.00000 0.00000 -0.00032 0.00000 0.00000 119 3PX 0.00000 0.00000 0.00000 -0.00017 0.00000 120 3PY 0.00000 0.00000 0.00000 0.00000 -0.00022 121 3PZ 0.00000 0.00000 -0.00010 0.00000 0.00000 122 4PX -0.00017 0.00000 0.00000 -0.00105 0.00000 123 4PY 0.00000 -0.00022 0.00000 0.00000 -0.00233 124 4PZ 0.00000 0.00000 -0.00563 0.00000 0.00000 116 117 118 119 120 116 4PZ 0.36609 117 8 Br 1S -0.00024 0.16486 118 2S -0.00310 0.32084 1.20447 119 3PX 0.00000 0.00000 0.00000 0.52827 120 3PY 0.00000 0.00000 0.00000 0.00000 0.61859 121 3PZ -0.00563 0.00000 0.00000 0.00000 0.00000 122 4PX 0.00000 0.00000 0.00000 0.27933 0.00000 123 4PY 0.00000 0.00000 0.00000 0.00000 0.37952 124 4PZ -0.02491 0.00000 0.00000 0.00000 0.00000 121 122 123 124 121 3PZ 0.54052 122 4PX 0.00000 0.32538 123 4PY 0.00000 0.00000 0.50571 124 4PZ 0.30139 0.00000 0.00000 0.36609 Gross orbital populations: 1 1 1 Al 1S 1.99970 2 2S 1.99563 3 2PX 1.98736 4 2PY 1.98852 5 2PZ 1.98723 6 3S 0.83021 7 3PX 0.42114 8 3PY 0.51062 9 3PZ 0.34417 10 4S -0.02757 11 4PX 0.05895 12 4PY 0.03881 13 4PZ 0.04675 14 5D 0 0.03801 15 5D+1 0.07202 16 5D-1 0.04862 17 5D+2 0.08347 18 5D-2 0.08571 19 2 Al 1S 1.99970 20 2S 1.99563 21 2PX 1.98736 22 2PY 1.98852 23 2PZ 1.98723 24 3S 0.83021 25 3PX 0.42114 26 3PY 0.51062 27 3PZ 0.34417 28 4S -0.02757 29 4PX 0.05895 30 4PY 0.03881 31 4PZ 0.04675 32 5D 0 0.03801 33 5D+1 0.07202 34 5D-1 0.04862 35 5D+2 0.08347 36 5D-2 0.08571 37 3 Cl 1S 1.99965 38 2S 1.99703 39 2PX 1.99114 40 2PY 1.99035 41 2PZ 1.99164 42 3S 1.40971 43 3PX 1.22959 44 3PY 1.15313 45 3PZ 1.25933 46 4S 0.52433 47 4PX 0.55392 48 4PY 0.43504 49 4PZ 0.63696 50 5D 0 0.00176 51 5D+1 0.00062 52 5D-1 0.00158 53 5D+2 0.00298 54 5D-2 0.00451 55 4 Cl 1S 1.99965 56 2S 1.99703 57 2PX 1.99114 58 2PY 1.99035 59 2PZ 1.99164 60 3S 1.40971 61 3PX 1.22959 62 3PY 1.15313 63 3PZ 1.25933 64 4S 0.52433 65 4PX 0.55392 66 4PY 0.43504 67 4PZ 0.63696 68 5D 0 0.00176 69 5D+1 0.00062 70 5D-1 0.00158 71 5D+2 0.00298 72 5D-2 0.00451 73 5 Cl 1S 1.99965 74 2S 1.99703 75 2PX 1.99114 76 2PY 1.99035 77 2PZ 1.99164 78 3S 1.40971 79 3PX 1.22959 80 3PY 1.15313 81 3PZ 1.25933 82 4S 0.52433 83 4PX 0.55392 84 4PY 0.43504 85 4PZ 0.63696 86 5D 0 0.00176 87 5D+1 0.00062 88 5D-1 0.00158 89 5D+2 0.00298 90 5D-2 0.00451 91 6 Cl 1S 1.99965 92 2S 1.99703 93 2PX 1.99114 94 2PY 1.99035 95 2PZ 1.99164 96 3S 1.40971 97 3PX 1.22959 98 3PY 1.15313 99 3PZ 1.25933 100 4S 0.52433 101 4PX 0.55392 102 4PY 0.43504 103 4PZ 0.63696 104 5D 0 0.00176 105 5D+1 0.00062 106 5D-1 0.00158 107 5D+2 0.00298 108 5D-2 0.00451 109 7 Br 1S 0.48297 110 2S 1.48986 111 3PX 0.88736 112 3PY 1.01212 113 3PZ 0.90882 114 4PX 0.69408 115 4PY 0.90885 116 4PZ 0.74003 117 8 Br 1S 0.48297 118 2S 1.48986 119 3PX 0.88736 120 3PY 1.01212 121 3PZ 0.90882 122 4PX 0.69408 123 4PY 0.90885 124 4PZ 0.74003 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.303319 -0.036856 0.412340 0.412340 -0.004217 -0.004217 2 Al -0.036856 11.303319 -0.004217 -0.004217 0.412340 0.412340 3 Cl 0.412340 -0.004217 16.828050 -0.017338 -0.000001 0.000047 4 Cl 0.412340 -0.004217 -0.017338 16.828050 0.000047 -0.000001 5 Cl -0.004217 0.412340 -0.000001 0.000047 16.828050 -0.017338 6 Cl -0.004217 0.412340 0.000047 -0.000001 -0.017338 16.828050 7 Br 0.213315 0.213315 -0.017799 -0.017799 -0.017799 -0.017799 8 Br 0.213315 0.213315 -0.017799 -0.017799 -0.017799 -0.017799 7 8 1 Al 0.213315 0.213315 2 Al 0.213315 0.213315 3 Cl -0.017799 -0.017799 4 Cl -0.017799 -0.017799 5 Cl -0.017799 -0.017799 6 Cl -0.017799 -0.017799 7 Br 6.816063 -0.047402 8 Br -0.047402 6.816063 Mulliken charges: 1 1 Al 0.490662 2 Al 0.490662 3 Cl -0.183283 4 Cl -0.183283 5 Cl -0.183283 6 Cl -0.183283 7 Br -0.124095 8 Br -0.124095 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.490662 2 Al 0.490662 3 Cl -0.183283 4 Cl -0.183283 5 Cl -0.183283 6 Cl -0.183283 7 Br -0.124095 8 Br -0.124095 APT charges: 1 1 Al 1.847934 2 Al 1.847934 3 Cl -0.587978 4 Cl -0.587978 5 Cl -0.587978 6 Cl -0.587978 7 Br -0.671979 8 Br -0.671979 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.847934 2 Al 1.847934 3 Cl -0.587978 4 Cl -0.587978 5 Cl -0.587978 6 Cl -0.587978 7 Br -0.671979 8 Br -0.671979 Electronic spatial extent (au): = 3339.7406 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= -115.7148 YY= -114.1645 ZZ= -104.1893 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3586 YY= -2.8083 ZZ= 7.1669 XY= 0.0000 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= -2993.3876 YYYY= -1154.6148 ZZZZ= -708.3873 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -710.4464 XXZZ= -580.6049 YYZZ= -317.3670 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 7.499718227091D+02 E-N=-7.084618920858D+03 KE= 2.329846442214D+03 Symmetry AG KE= 6.165029267559D+02 Symmetry B1G KE= 4.348500611934D+02 Symmetry B2G KE= 6.651057662698D+01 Symmetry B3G KE= 4.698321847867D+01 Symmetry AU KE= 4.561563393654D+01 Symmetry B1U KE= 6.739542654578D+01 Symmetry B2U KE= 4.361655868026D+02 Symmetry B3U KE= 6.158230118740D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (B1G)--O -101.537347 137.059459 2 (B3U)--O -101.537342 137.060154 3 (AG)--O -101.537332 137.061526 4 (B2U)--O -101.537330 137.061847 5 (AG)--O -56.159067 79.223570 6 (B3U)--O -56.159063 79.224093 7 (B1G)--O -9.471137 21.702461 8 (B3U)--O -9.471117 21.704660 9 (AG)--O -9.471091 21.708181 10 (B2U)--O -9.471089 21.708686 11 (B2U)--O -7.230771 20.533606 12 (B1G)--O -7.230768 20.533983 13 (B3U)--O -7.230750 20.536786 14 (AG)--O -7.230748 20.537088 15 (B2G)--O -7.226063 20.544116 16 (B1U)--O -7.226058 20.545024 17 (B3G)--O -7.226037 20.548590 18 (AU)--O -7.226033 20.549275 19 (B3U)--O -7.225874 20.541845 20 (AG)--O -7.225855 20.545290 21 (B2U)--O -7.225852 20.545766 22 (B1G)--O -7.225845 20.546880 23 (AG)--O -4.248154 10.837575 24 (B3U)--O -4.248150 10.838489 25 (B1U)--O -2.802258 9.814958 26 (B2G)--O -2.802257 9.815656 27 (B3U)--O -2.801428 9.807235 28 (AG)--O -2.801426 9.807343 29 (B1G)--O -2.799260 9.803329 30 (B2U)--O -2.799251 9.804498 31 (AG)--O -0.854429 1.560117 32 (B3U)--O -0.842021 2.989384 33 (B2U)--O -0.831470 3.117460 34 (B1G)--O -0.831345 3.119836 35 (AG)--O -0.830265 1.914773 36 (B1U)--O -0.823578 0.484338 37 (B3U)--O -0.493965 1.509278 38 (AG)--O -0.484480 1.326569 39 (B2G)--O -0.430579 0.845162 40 (AG)--O -0.425764 1.626020 41 (B2U)--O -0.418107 1.816363 42 (B1G)--O -0.405588 2.324981 43 (B3U)--O -0.403193 1.619669 44 (B1U)--O -0.380472 1.065286 45 (B3G)--O -0.370597 1.104098 46 (B2U)--O -0.369163 1.418716 47 (AG)--O -0.358359 2.103410 48 (B1U)--O -0.356619 1.788107 49 (B3U)--O -0.354723 2.079913 50 (AU)--O -0.349421 2.258542 51 (B2G)--O -0.346922 2.050354 52 (B1G)--O -0.342383 2.334102 53 (B3G)--O -0.337897 1.838921 54 (B2U)--O -0.335001 2.075852 55 (AG)--V -0.068694 1.796116 56 (B3U)--V -0.062487 2.029248 57 (B1U)--V -0.030218 1.267265 58 (B3U)--V 0.014767 1.223465 59 (AG)--V 0.016751 1.195232 60 (B2G)--V 0.027563 1.407281 61 (B2U)--V 0.029196 1.020051 62 (B1G)--V 0.047070 1.171264 63 (AG)--V 0.089442 1.056815 64 (B2G)--V 0.119755 0.917146 65 (B3U)--V 0.135343 1.420569 66 (B1U)--V 0.149496 1.062963 67 (B2U)--V 0.162512 1.587450 68 (AG)--V 0.179325 1.405211 69 (B1G)--V 0.181882 1.570382 70 (B3U)--V 0.214319 1.032500 71 (AG)--V 0.320260 1.371708 72 (B1G)--V 0.328381 1.617342 73 (B2U)--V 0.329725 1.722268 74 (AG)--V 0.338022 1.750259 75 (B3G)--V 0.340323 1.717786 76 (B3U)--V 0.341158 1.699414 77 (AU)--V 0.347826 1.665281 78 (B3U)--V 0.412358 1.499299 79 (B2G)--V 0.432000 1.395536 80 (B1U)--V 0.434266 1.593299 81 (B3G)--V 0.435774 1.823604 82 (AG)--V 0.450890 1.563078 83 (AU)--V 0.455111 2.429897 84 (B2U)--V 0.461328 2.317760 85 (B1G)--V 0.484714 2.624714 86 (AG)--V 0.501200 2.452543 87 (B1U)--V 0.506809 1.998373 88 (B3U)--V 0.539340 1.920402 89 (B2G)--V 0.551359 2.524671 90 (B3G)--V 0.559873 1.819751 91 (B2U)--V 0.572966 2.114682 92 (B3U)--V 0.597032 2.680176 93 (AG)--V 0.605977 2.532716 94 (B1G)--V 0.610806 2.891438 95 (B2U)--V 0.619025 3.329696 96 (B2G)--V 0.625763 1.476911 97 (B1U)--V 0.628895 1.895236 98 (B3U)--V 0.640040 2.655790 99 (B2U)--V 0.674316 2.084286 100 (AG)--V 0.681138 2.772921 101 (B1G)--V 0.684255 3.132667 102 (B3U)--V 0.795720 2.268093 103 (AU)--V 0.849457 2.625240 104 (B2U)--V 0.850026 2.628222 105 (B3G)--V 0.850785 2.622908 106 (B1G)--V 0.852194 2.628873 107 (B2G)--V 0.853020 2.627900 108 (B1U)--V 0.854033 2.627611 109 (AG)--V 0.855611 2.634170 110 (B3U)--V 0.865345 2.635086 111 (B2U)--V 0.893307 2.728827 112 (B1G)--V 0.902700 2.790236 113 (B1U)--V 0.917191 2.675248 114 (B2G)--V 0.926794 2.686253 115 (AU)--V 0.949619 2.646637 116 (B3G)--V 0.953803 2.639042 117 (AG)--V 0.989940 2.754038 118 (B3U)--V 1.019921 2.723091 119 (AG)--V 1.204630 3.084784 120 (B3U)--V 1.212564 3.096440 121 (B1G)--V 1.271784 3.219663 122 (B2U)--V 1.277041 3.210144 123 (B1U)--V 19.055730 4.371966 124 (AG)--V 19.812960 4.448632 Total kinetic energy from orbitals= 2.329846442214D+03 Exact polarizability: 125.367 0.000 105.362 0.000 0.000 90.406 Approx polarizability: 155.158 0.000 148.778 0.000 0.000 133.279 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.6026 -0.0021 -0.0010 0.0007 0.1721 1.1297 Low frequencies --- 16.0118 63.5311 86.0339 Diagonal vibrational polarizability: 102.7034989 68.1727752 47.6195432 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 B2U AU B3G Frequencies -- 16.0118 63.5311 86.0339 Red. masses -- 41.0426 34.9689 47.7808 Frc consts -- 0.0062 0.0832 0.2084 IR Inten -- 0.3320 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 13 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 -0.37 0.27 0.00 0.00 0.00 0.50 0.00 0.00 -0.42 4 17 0.37 0.27 0.00 0.00 0.00 -0.50 0.00 0.00 0.42 5 17 -0.37 0.27 0.00 0.00 0.00 0.50 0.00 0.00 0.42 6 17 0.37 0.27 0.00 0.00 0.00 -0.50 0.00 0.00 -0.42 7 35 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 -0.38 0.00 8 35 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.38 0.00 4 5 6 AG B1U B1G Frequencies -- 86.8758 107.7246 111.2311 Red. masses -- 36.1695 44.4495 32.7397 Frc consts -- 0.1608 0.3039 0.2387 IR Inten -- 0.0000 4.5411 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.20 0.00 0.00 0.00 0.00 -0.14 0.00 0.37 0.00 2 13 -0.20 0.00 0.00 0.00 0.00 -0.14 0.00 -0.37 0.00 3 17 0.45 -0.13 0.00 0.00 0.00 0.43 0.39 0.17 0.00 4 17 0.45 0.13 0.00 0.00 0.00 0.43 -0.39 0.17 0.00 5 17 -0.45 0.13 0.00 0.00 0.00 0.43 -0.39 -0.17 0.00 6 17 -0.45 -0.13 0.00 0.00 0.00 0.43 0.39 -0.17 0.00 7 35 0.00 0.00 -0.15 0.00 0.00 -0.33 0.00 0.00 0.00 8 35 0.00 0.00 0.15 0.00 0.00 -0.33 0.00 0.00 0.00 7 8 9 B3U B2G B2U Frequencies -- 125.8051 134.9792 138.3110 Red. masses -- 40.9012 47.2292 39.3027 Frc consts -- 0.3814 0.5070 0.4430 IR Inten -- 8.1093 0.0000 7.0385 Atom AN X Y Z X Y Z X Y Z 1 13 0.14 0.00 0.00 0.00 0.00 0.29 0.00 0.34 0.00 2 13 0.14 0.00 0.00 0.00 0.00 -0.29 0.00 0.34 0.00 3 17 -0.35 0.28 0.00 0.00 0.00 -0.36 0.36 0.17 0.00 4 17 -0.35 -0.28 0.00 0.00 0.00 -0.36 -0.36 0.17 0.00 5 17 -0.35 0.28 0.00 0.00 0.00 0.36 0.36 0.17 0.00 6 17 -0.35 -0.28 0.00 0.00 0.00 0.36 -0.36 0.17 0.00 7 35 0.27 0.00 0.00 -0.39 0.00 0.00 0.00 -0.27 0.00 8 35 0.27 0.00 0.00 0.39 0.00 0.00 0.00 -0.27 0.00 10 11 12 AG B2G B3U Frequencies -- 162.7790 197.0431 241.1176 Red. masses -- 53.7049 30.8539 36.9744 Frc consts -- 0.8384 0.7058 1.2665 IR Inten -- 0.0000 0.0000 100.0707 Atom AN X Y Z X Y Z X Y Z 1 13 -0.29 0.00 0.00 0.00 0.00 0.68 0.48 0.00 0.00 2 13 0.29 0.00 0.00 0.00 0.00 -0.68 0.48 0.00 0.00 3 17 0.15 -0.27 0.00 0.00 0.00 -0.02 0.10 0.31 0.00 4 17 0.15 0.27 0.00 0.00 0.00 -0.02 0.10 -0.31 0.00 5 17 -0.15 0.27 0.00 0.00 0.00 0.02 0.10 0.31 0.00 6 17 -0.15 -0.27 0.00 0.00 0.00 0.02 0.10 -0.31 0.00 7 35 0.00 0.00 0.48 0.19 0.00 0.00 -0.25 0.00 0.00 8 35 0.00 0.00 -0.48 -0.19 0.00 0.00 -0.25 0.00 0.00 13 14 15 AG B1U B3U Frequencies -- 246.8662 341.2835 467.7977 Red. masses -- 36.4910 30.2253 30.5957 Frc consts -- 1.3103 2.0742 3.9448 IR Inten -- 0.0000 160.5239 346.3576 Atom AN X Y Z X Y Z X Y Z 1 13 0.45 0.00 0.00 0.00 0.00 0.68 0.53 0.00 0.00 2 13 -0.45 0.00 0.00 0.00 0.00 0.68 0.53 0.00 0.00 3 17 0.11 0.34 0.00 0.00 0.00 -0.07 -0.17 -0.29 0.00 4 17 0.11 -0.34 0.00 0.00 0.00 -0.07 -0.17 0.29 0.00 5 17 -0.11 -0.34 0.00 0.00 0.00 -0.07 -0.17 -0.29 0.00 6 17 -0.11 0.34 0.00 0.00 0.00 -0.07 -0.17 0.29 0.00 7 35 0.00 0.00 0.23 0.00 0.00 -0.17 -0.03 0.00 0.00 8 35 0.00 0.00 -0.23 0.00 0.00 -0.17 -0.03 0.00 0.00 16 17 18 AG B1G B2U Frequencies -- 494.4034 609.2521 617.4187 Red. masses -- 30.0701 29.1523 29.0945 Frc consts -- 4.3306 6.3755 6.5346 IR Inten -- 0.0000 0.0000 331.8079 Atom AN X Y Z X Y Z X Y Z 1 13 0.56 0.00 0.00 0.00 0.60 0.00 0.00 0.61 0.00 2 13 -0.56 0.00 0.00 0.00 -0.60 0.00 0.00 0.61 0.00 3 17 -0.16 -0.26 0.00 -0.12 -0.23 0.00 -0.12 -0.23 0.00 4 17 -0.16 0.26 0.00 0.12 -0.23 0.00 0.12 -0.23 0.00 5 17 0.16 0.26 0.00 0.12 0.23 0.00 -0.12 -0.23 0.00 6 17 0.16 -0.26 0.00 -0.12 0.23 0.00 0.12 -0.23 0.00 7 35 0.00 0.00 0.03 0.00 0.00 0.00 0.00 -0.01 0.00 8 35 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 -0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 13 and mass 26.98154 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 35 and mass 78.91834 Atom 8 has atomic number 35 and mass 78.91834 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3468.371936035.963326164.37702 X 1.00000 0.00000 0.00000 Y 0.00000 0.00000 1.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 4. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02497 0.01435 0.01405 Rotational constants (GHZ): 0.52034 0.29900 0.29277 Zero-point vibrational energy 25411.5 (Joules/Mol) 6.07349 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 23.04 91.41 123.78 124.99 154.99 (Kelvin) 160.04 181.01 194.20 199.00 234.20 283.50 346.91 355.19 491.03 673.06 711.34 876.58 888.33 Zero-point correction= 0.009679 (Hartree/Particle) Thermal correction to Energy= 0.022532 Thermal correction to Enthalpy= 0.023476 Thermal correction to Gibbs Free Energy= -0.033445 Sum of electronic and zero-point Energies= -2352.396647 Sum of electronic and thermal Energies= -2352.383793 Sum of electronic and thermal Enthalpies= -2352.382849 Sum of electronic and thermal Free Energies= -2352.439771 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.139 36.942 119.801 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 30.468 Vibrational 12.362 30.981 45.867 Vibration 1 0.593 1.986 7.076 Vibration 2 0.597 1.972 4.344 Vibration 3 0.601 1.959 3.748 Vibration 4 0.601 1.958 3.729 Vibration 5 0.606 1.943 3.310 Vibration 6 0.607 1.940 3.247 Vibration 7 0.611 1.927 3.009 Vibration 8 0.613 1.918 2.874 Vibration 9 0.614 1.915 2.827 Vibration 10 0.623 1.888 2.517 Vibration 11 0.636 1.844 2.161 Vibration 12 0.658 1.777 1.795 Vibration 13 0.661 1.768 1.753 Vibration 14 0.721 1.593 1.206 Vibration 15 0.825 1.321 0.744 Vibration 16 0.850 1.262 0.672 Vibration 17 0.968 1.012 0.434 Vibration 18 0.977 0.995 0.421 Q Log10(Q) Ln(Q) Total Bot 0.241925D+16 15.383680 35.422232 Total V=0 0.684810D+20 19.835570 45.673089 Vib (Bot) 0.918005D+01 0.962845 2.217033 Vib (Bot) 1 0.129388D+02 1.111893 2.560228 Vib (Bot) 2 0.324905D+01 0.511756 1.178361 Vib (Bot) 3 0.239143D+01 0.378657 0.871891 Vib (Bot) 4 0.236792D+01 0.374367 0.862013 Vib (Bot) 5 0.190216D+01 0.279248 0.642991 Vib (Bot) 6 0.184083D+01 0.265015 0.610219 Vib (Bot) 7 0.162216D+01 0.210095 0.483761 Vib (Bot) 8 0.150843D+01 0.178525 0.411068 Vib (Bot) 9 0.147080D+01 0.167554 0.385807 Vib (Bot) 10 0.124089D+01 0.093735 0.215832 Vib (Bot) 11 0.101307D+01 0.005641 0.012989 Vib (Bot) 12 0.812802D+00 -0.090015 -0.207268 Vib (Bot) 13 0.791765D+00 -0.101404 -0.233491 Vib (Bot) 14 0.543637D+00 -0.264691 -0.609474 Vib (Bot) 15 0.361239D+00 -0.442205 -1.018215 Vib (Bot) 16 0.334075D+00 -0.476156 -1.096390 Vib (Bot) 17 0.242752D+00 -0.614837 -1.415715 Vib (Bot) 18 0.237503D+00 -0.624331 -1.437574 Vib (V=0) 0.259858D+06 5.414735 12.467889 Vib (V=0) 1 0.134484D+02 1.128671 2.598862 Vib (V=0) 2 0.378729D+01 0.578329 1.331652 Vib (V=0) 3 0.294314D+01 0.468811 1.079477 Vib (V=0) 4 0.292013D+01 0.465403 1.071630 Vib (V=0) 5 0.246678D+01 0.392130 0.902914 Vib (V=0) 6 0.240753D+01 0.381572 0.878601 Vib (V=0) 7 0.219747D+01 0.341924 0.787308 Vib (V=0) 8 0.208914D+01 0.319967 0.736751 Vib (V=0) 9 0.205347D+01 0.312487 0.719529 Vib (V=0) 10 0.183784D+01 0.264308 0.608592 Vib (V=0) 11 0.162974D+01 0.212119 0.488422 Vib (V=0) 12 0.145428D+01 0.162647 0.374510 Vib (V=0) 13 0.143642D+01 0.157283 0.362157 Vib (V=0) 14 0.123861D+01 0.092934 0.213988 Vib (V=0) 15 0.111684D+01 0.047992 0.110505 Vib (V=0) 16 0.110134D+01 0.041920 0.096525 Vib (V=0) 17 0.105581D+01 0.023587 0.054311 Vib (V=0) 18 0.105354D+01 0.022651 0.052157 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.101664D+07 6.007167 13.832014 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000000000 0.000000000 0.000047734 2 13 0.000000000 0.000000000 -0.000047734 3 17 0.000000000 0.000031234 0.000000782 4 17 0.000000000 -0.000031234 0.000000782 5 17 0.000000000 -0.000031234 -0.000000782 6 17 0.000000000 0.000031234 -0.000000782 7 35 0.000023026 0.000000000 0.000000000 8 35 -0.000023026 0.000000000 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047734 RMS 0.000019919 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000054177 RMS 0.000024390 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00160 0.02292 0.03323 0.03770 0.03970 Eigenvalues --- 0.04549 0.05422 0.05934 0.06261 0.06940 Eigenvalues --- 0.07061 0.08774 0.09175 0.10646 0.16901 Eigenvalues --- 0.17076 0.17770 0.18103 Angle between quadratic step and forces= 15.50 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00072811 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000002 ClnCor: largest displacement from symmetrization is 8.59D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95594 0.00003 0.00000 0.00016 0.00016 3.95611 R2 3.95594 0.00003 0.00000 0.00016 0.00016 3.95611 R3 4.70436 -0.00001 0.00000 -0.00019 -0.00019 4.70418 R4 4.70436 -0.00001 0.00000 -0.00019 -0.00019 4.70418 R5 3.95594 0.00003 0.00000 0.00016 0.00016 3.95611 R6 3.95594 0.00003 0.00000 0.00016 0.00016 3.95611 R7 4.70436 -0.00001 0.00000 -0.00019 -0.00019 4.70418 R8 4.70436 -0.00001 0.00000 -0.00019 -0.00019 4.70418 A1 2.12446 0.00003 0.00000 0.00047 0.00047 2.12493 A2 1.91682 -0.00002 0.00000 -0.00026 -0.00026 1.91656 A3 1.91682 -0.00002 0.00000 -0.00026 -0.00026 1.91656 A4 1.91682 -0.00002 0.00000 -0.00026 -0.00026 1.91656 A5 1.91682 -0.00002 0.00000 -0.00026 -0.00026 1.91656 A6 1.60049 0.00005 0.00000 0.00056 0.00056 1.60104 A7 2.12446 0.00003 0.00000 0.00047 0.00047 2.12493 A8 1.91682 -0.00002 0.00000 -0.00026 -0.00026 1.91656 A9 1.91682 -0.00002 0.00000 -0.00026 -0.00026 1.91656 A10 1.91682 -0.00002 0.00000 -0.00026 -0.00026 1.91656 A11 1.91682 -0.00002 0.00000 -0.00026 -0.00026 1.91656 A12 1.60049 0.00005 0.00000 0.00056 0.00056 1.60104 A13 1.54111 -0.00005 0.00000 -0.00056 -0.00056 1.54055 A14 1.54111 -0.00005 0.00000 -0.00056 -0.00056 1.54055 D1 1.95131 0.00000 0.00000 -0.00010 -0.00010 1.95121 D2 -1.95131 0.00000 0.00000 0.00010 0.00010 -1.95121 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -1.95131 0.00000 0.00000 0.00010 0.00010 -1.95121 D5 1.95131 0.00000 0.00000 -0.00010 -0.00010 1.95121 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 1.95131 0.00000 0.00000 -0.00010 -0.00010 1.95121 D8 -1.95131 0.00000 0.00000 0.00010 0.00010 -1.95121 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 -1.95131 0.00000 0.00000 0.00010 0.00010 -1.95121 D11 1.95131 0.00000 0.00000 -0.00010 -0.00010 1.95121 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.001809 0.001800 NO RMS Displacement 0.000728 0.001200 YES Predicted change in Energy=-1.092625D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-022|Freq|RB3LYP|Gen|Al2Br2Cl4|MJ1516|24 -May-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/Ch kBas Freq||Al2Cl4Br2 Opt Term Br||0,1|Al,0.,0.,-1.7339758372|Al,0.,0., 1.7339758372|Cl,0.,1.8284621038,-2.7533035439|Cl,0.,-1.8284621038,-2.7 533035439|Cl,0.,-1.8284621038,2.7533035439|Cl,0.,1.8284621038,2.753303 5439|Br,1.7862385279,0.,0.|Br,-1.7862385279,0.,0.||Version=EM64W-G09Re vD.01|State=1-AG|HF=-2352.4063254|RMSD=5.361e-010|RMSF=1.992e-005|Zero Point=0.0096787|Thermal=0.0225321|Dipole=0.,0.,0.|DipoleDeriv=1.390585 2,0.,0.,0.,1.8894461,0.,0.,0.,2.2637714,1.3905852,0.,0.,0.,1.889446,0. ,0.,0.,2.2637714,-0.3269287,0.,0.,0.,-0.8056789,0.3668537,0.,0.2488093 ,-0.6313252,-0.3269287,0.,0.,0.,-0.8056789,-0.3668537,0.,-0.2488093,-0 .6313252,-0.3269287,0.,0.,0.,-0.8056789,0.3668537,0.,0.2488093,-0.6313 252,-0.3269287,0.,0.,0.,-0.8056789,-0.3668537,0.,-0.2488093,-0.6313252 ,-0.7367277,0.,0.,0.,-0.2780883,0.,0.,0.,-1.001121,-0.7367277,0.,0.,0. ,-0.2780883,0.,0.,0.,-1.001121|Polar=90.405853,0.,105.3621643,0.,0.,12 5.3668817|PG=D02H [C2(Al1.Al1),C2"(Br1.Br1),SG"(Cl4)]|NImag=0||0.06602 152,0.,0.26355527,0.,0.,0.14521807,0.03217330,0.,0.,0.06602152,0.,0.00 518652,0.,0.,0.26355527,0.,0.,-0.01547345,0.,0.,0.14521807,-0.00900770 ,0.,0.,-0.00463018,0.,0.,0.00798207,0.,-0.12537438,0.06155383,0.,-0.00 135834,-0.00221986,0.,0.13426609,0.,0.06425768,-0.04460619,0.,0.000002 85,0.00274023,0.,-0.06956031,0.04942166,-0.00900770,0.,0.,-0.00463018, 0.,0.,0.00277257,0.,0.,0.00798207,0.,-0.12537438,-0.06155383,0.,-0.001 35834,0.00221986,0.,-0.00771903,-0.00213415,0.,0.13426609,0.,-0.064257 68,-0.04460619,0.,-0.00000285,0.00274023,0.,0.00213415,0.00236580,0.,0 .06956031,0.04942166,-0.00463018,0.,0.,-0.00900770,0.,0.,0.00075655,0. ,0.,0.00062477,0.,0.,0.00798207,0.,-0.00135834,-0.00221986,0.,-0.12537 438,0.06155383,0.,-0.00014596,0.00056330,0.,0.00098650,0.00056506,0.,0 .13426609,0.,0.00000285,0.00274023,0.,0.06425768,-0.04460619,0.,0.0005 6330,-0.00064680,0.,-0.00056506,-0.00067829,0.,-0.06956031,0.04942166, -0.00463018,0.,0.,-0.00900770,0.,0.,0.00062477,0.,0.,0.00075655,0.,0., 0.00277257,0.,0.,0.00798207,0.,-0.00135834,0.00221986,0.,-0.12537438,- 0.06155383,0.,0.00098650,-0.00056506,0.,-0.00014596,-0.00056330,0.,-0. 00771903,-0.00213415,0.,0.13426609,0.,-0.00000285,0.00274023,0.,-0.064 25768,-0.04460619,0.,0.00056506,-0.00067829,0.,-0.00056330,-0.00064680 ,0.,0.00213415,0.00236580,0.,0.06956031,0.04942166,-0.03545953,0.,-0.0 1895478,-0.03545953,0.,0.01895478,0.00075095,0.00067942,-0.00224871,0. 00075096,-0.00067942,-0.00224871,0.00075096,-0.00067942,0.00224871,0.0 0075096,0.00067942,0.00224871,0.08437634,0.,-0.00763818,0.,0.,-0.00763 818,0.,0.00260038,-0.00032744,0.00371785,-0.00260038,-0.00032744,-0.00 371785,-0.00260038,-0.00032744,0.00371785,0.00260038,-0.00032744,-0.00 371785,0.,0.01361245,-0.00967792,0.,-0.02300635,0.00967792,0.,-0.02300 635,-0.00509839,0.00348192,-0.00429820,-0.00509839,-0.00348192,-0.0042 9820,0.00509839,0.00348192,-0.00429820,0.00509839,-0.00348192,-0.00429 820,0.,0.,0.05670881,-0.03545953,0.,0.01895478,-0.03545953,0.,-0.01895 478,0.00075096,-0.00067942,0.00224871,0.00075096,0.00067942,0.00224871 ,0.00075096,0.00067942,-0.00224871,0.00075095,-0.00067942,-0.00224871, -0.01646111,0.,0.,0.08437634,0.,-0.00763818,0.,0.,-0.00763818,0.,-0.00 260038,-0.00032744,0.00371785,0.00260038,-0.00032744,-0.00371785,0.002 60038,-0.00032744,0.00371785,-0.00260038,-0.00032744,-0.00371785,0.,0. 00297367,0.,0.,0.01361245,0.00967792,0.,-0.02300635,-0.00967792,0.,-0. 02300635,0.00509839,0.00348192,-0.00429820,0.00509839,-0.00348192,-0.0 0429820,-0.00509839,0.00348192,-0.00429820,-0.00509839,-0.00348192,-0. 00429820,0.,0.,0.00649668,0.,0.,0.05670881||0.,0.,-0.00004773,0.,0.,0. 00004773,0.,-0.00003123,-0.00000078,0.,0.00003123,-0.00000078,0.,0.000 03123,0.00000078,0.,-0.00003123,0.00000078,-0.00002303,0.,0.,0.0000230 3,0.,0.|||@ THE ONLY TROUBLE WITH A SURE THING IS THE UNCERTAINTY. -- FROM A TEABAG (BELONGING TO W.H.?) Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri May 24 15:10:13 2019.