Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2200. 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 07-Feb-2015 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\wd812\Desktop\Mod_inrog\Week2\Al2Cl4Br2\isomer2\WD812_ ISOMER2_OPT2_GEN.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt=tight b3lyp/gen geom=connectivity gfinput integral=grid=ultrafin e pseudo=read ---------------------------------------------------------------------- 1/7=10,14=-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=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/7=10,14=-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; 1/7=10,14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------- isomer2_opt ----------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 1.6228 0. Al 0. -1.6228 0. Cl 0. 0. 1.62746 Cl 0. 0. -1.62746 Cl -1.83588 -2.62965 0. Br 1.97477 -2.75169 0. Br -1.97477 2.75169 0. Cl 1.83588 2.62965 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2983 estimate D2E/DX2 ! ! R2 R(1,4) 2.2983 estimate D2E/DX2 ! ! R3 R(1,7) 2.2747 estimate D2E/DX2 ! ! R4 R(1,8) 2.0939 estimate D2E/DX2 ! ! R5 R(2,3) 2.2983 estimate D2E/DX2 ! ! R6 R(2,4) 2.2983 estimate D2E/DX2 ! ! R7 R(2,5) 2.0939 estimate D2E/DX2 ! ! R8 R(2,6) 2.2747 estimate D2E/DX2 ! ! A1 A(3,1,4) 90.1643 estimate D2E/DX2 ! ! A2 A(3,1,7) 110.5133 estimate D2E/DX2 ! ! A3 A(3,1,8) 109.8484 estimate D2E/DX2 ! ! A4 A(4,1,7) 110.5133 estimate D2E/DX2 ! ! A5 A(4,1,8) 109.8484 estimate D2E/DX2 ! ! A6 A(7,1,8) 121.5036 estimate D2E/DX2 ! ! A7 A(3,2,4) 90.1643 estimate D2E/DX2 ! ! A8 A(3,2,5) 109.8484 estimate D2E/DX2 ! ! A9 A(3,2,6) 110.5133 estimate D2E/DX2 ! ! A10 A(4,2,5) 109.8484 estimate D2E/DX2 ! ! A11 A(4,2,6) 110.5133 estimate D2E/DX2 ! ! A12 A(5,2,6) 121.5036 estimate D2E/DX2 ! ! A13 A(1,3,2) 89.8357 estimate D2E/DX2 ! ! A14 A(1,4,2) 89.8357 estimate D2E/DX2 ! ! D1 D(4,1,3,2) 0.0 estimate D2E/DX2 ! ! D2 D(7,1,3,2) 112.0382 estimate D2E/DX2 ! ! D3 D(8,1,3,2) -111.2239 estimate D2E/DX2 ! ! D4 D(3,1,4,2) 0.0 estimate D2E/DX2 ! ! D5 D(7,1,4,2) -112.0382 estimate D2E/DX2 ! ! D6 D(8,1,4,2) 111.2239 estimate D2E/DX2 ! ! D7 D(4,2,3,1) 0.0 estimate D2E/DX2 ! ! D8 D(5,2,3,1) -111.2239 estimate D2E/DX2 ! ! D9 D(6,2,3,1) 112.0382 estimate D2E/DX2 ! ! D10 D(3,2,4,1) 0.0 estimate D2E/DX2 ! ! D11 D(5,2,4,1) 111.2239 estimate D2E/DX2 ! ! D12 D(6,2,4,1) -112.0382 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 1.622796 0.000000 2 13 0 0.000000 -1.622796 0.000000 3 17 0 0.000000 0.000000 1.627457 4 17 0 0.000000 0.000000 -1.627457 5 17 0 -1.835881 -2.629647 0.000000 6 35 0 1.974771 -2.751689 0.000000 7 35 0 -1.974771 2.751689 0.000000 8 17 0 1.835881 2.629647 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245592 0.000000 3 Cl 2.298278 2.298278 0.000000 4 Cl 2.298278 2.298278 3.254914 0.000000 5 Cl 4.631817 2.093850 3.596404 3.596404 0.000000 6 Br 4.799567 2.274669 3.757676 3.757676 3.812606 7 Br 2.274669 4.799567 3.757676 3.757676 5.383128 8 Cl 2.093850 4.631817 3.596404 3.596404 6.414204 6 7 8 6 Br 0.000000 7 Br 6.773924 0.000000 8 Cl 5.383128 3.812606 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622796 0.000000 2 13 0 0.000000 -1.622796 0.000000 3 17 0 0.000000 0.000000 1.627457 4 17 0 0.000000 0.000000 -1.627457 5 17 0 -1.835881 -2.629647 0.000000 6 35 0 1.974771 -2.751689 0.000000 7 35 0 -1.974771 2.751689 0.000000 8 17 0 1.835881 2.629647 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6236826 0.2263998 0.1891332 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 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 7 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 17 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 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 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 7 0 S 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 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.9189006971 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.62D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=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 (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AU) (AG) (BU) (AG) (BU) (AG) (AG) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AU) (BU) (AU) (BG) (AG) (BG) (BU) Virtual (AG) (BU) (AU) (BU) (AG) (BU) (BG) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BG) (AG) (BU) (AU) (AU) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BG) (AU) (BU) (BG) (BU) (AU) (BG) (AG) (BU) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (BG) (AU) (AG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=37730252. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41630099 A.U. after 11 cycles NFock= 11 Conv=0.79D-08 -V/T= 2.0097 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (BG) (AG) (AU) (AG) (BU) (BG) (AU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (AU) (BG) (BU) (BU) (AU) (BG) (BG) (AG) (AU) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.59183-101.59181-101.53723-101.53722 -56.16350 Alpha occ. eigenvalues -- -56.16348 -9.52755 -9.52750 -9.47099 -9.47097 Alpha occ. eigenvalues -- -7.28553 -7.28551 -7.28465 -7.28464 -7.28122 Alpha occ. eigenvalues -- -7.28119 -7.23061 -7.23061 -7.22595 -7.22594 Alpha occ. eigenvalues -- -7.22573 -7.22572 -4.25133 -4.25131 -2.80532 Alpha occ. eigenvalues -- -2.80532 -2.80453 -2.80450 -2.80282 -2.80281 Alpha occ. eigenvalues -- -0.91064 -0.88775 -0.83728 -0.83554 -0.78031 Alpha occ. eigenvalues -- -0.77930 -0.51121 -0.50844 -0.46391 -0.43349 Alpha occ. eigenvalues -- -0.42997 -0.41236 -0.40892 -0.40140 -0.38860 Alpha occ. eigenvalues -- -0.37179 -0.35664 -0.35272 -0.34932 -0.34824 Alpha occ. eigenvalues -- -0.32584 -0.32053 -0.32037 -0.31846 Alpha virt. eigenvalues -- -0.06388 -0.04773 -0.03207 0.01406 0.01970 Alpha virt. eigenvalues -- 0.02803 0.03034 0.05054 0.08430 0.11545 Alpha virt. eigenvalues -- 0.13242 0.14620 0.15181 0.16955 0.18327 Alpha virt. eigenvalues -- 0.19619 0.27904 0.32943 0.33017 0.33247 Alpha virt. eigenvalues -- 0.33677 0.35197 0.37259 0.37427 0.37832 Alpha virt. eigenvalues -- 0.41236 0.43377 0.44138 0.47424 0.47873 Alpha virt. eigenvalues -- 0.49370 0.52523 0.53264 0.53313 0.53583 Alpha virt. eigenvalues -- 0.54344 0.55207 0.55375 0.58851 0.61790 Alpha virt. eigenvalues -- 0.61940 0.63472 0.63952 0.64568 0.64674 Alpha virt. eigenvalues -- 0.67042 0.68873 0.74313 0.79834 0.80542 Alpha virt. eigenvalues -- 0.81850 0.84457 0.84682 0.84804 0.85498 Alpha virt. eigenvalues -- 0.85653 0.86735 0.89809 0.95092 0.95464 Alpha virt. eigenvalues -- 0.96890 0.97989 1.05151 1.06556 1.09194 Alpha virt. eigenvalues -- 1.14455 1.25519 1.25841 19.29793 19.40998 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.291005 -0.044065 0.199122 0.199122 -0.004634 -0.001676 2 Al -0.044065 11.291005 0.199122 0.199122 0.419837 0.448321 3 Cl 0.199122 0.199122 16.883970 -0.050006 -0.018508 -0.018005 4 Cl 0.199122 0.199122 -0.050006 16.883970 -0.018508 -0.018005 5 Cl -0.004634 0.419837 -0.018508 -0.018508 16.823105 -0.017316 6 Br -0.001676 0.448321 -0.018005 -0.018005 -0.017316 6.756492 7 Br 0.448321 -0.001676 -0.018005 -0.018005 0.000001 -0.000003 8 Cl 0.419837 -0.004634 -0.018508 -0.018508 -0.000003 0.000001 7 8 1 Al 0.448321 0.419837 2 Al -0.001676 -0.004634 3 Cl -0.018005 -0.018508 4 Cl -0.018005 -0.018508 5 Cl 0.000001 -0.000003 6 Br -0.000003 0.000001 7 Br 6.756492 -0.017316 8 Cl -0.017316 16.823105 Mulliken charges: 1 1 Al 0.492967 2 Al 0.492967 3 Cl -0.159182 4 Cl -0.159182 5 Cl -0.183975 6 Br -0.149810 7 Br -0.149810 8 Cl -0.183975 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492967 2 Al 0.492967 3 Cl -0.159182 4 Cl -0.159182 5 Cl -0.183975 6 Br -0.149810 7 Br -0.149810 8 Cl -0.183975 Electronic spatial extent (au): = 2637.0913 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -114.6727 YY= -116.8635 ZZ= -102.9081 XY= 0.5856 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1912 YY= -5.3821 ZZ= 8.5733 XY= 0.5856 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1362.7360 YYYY= -3095.3396 ZZZZ= -521.4722 XXXY= 130.7220 XXXZ= 0.0000 YYYX= 137.6068 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -757.5801 XXZZ= -322.3680 YYZZ= -572.4125 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 45.7060 N-N= 8.239189006971D+02 E-N=-7.231265050258D+03 KE= 2.329923689141D+03 Symmetry AG KE= 1.006872174498D+03 Symmetry BG KE= 1.577370555031D+02 Symmetry AU KE= 4.362803062196D+02 Symmetry BU KE= 7.290341529207D+02 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000009863 0.000007611 0.000000000 2 13 -0.000009863 -0.000007611 0.000000000 3 17 0.000000000 0.000000000 0.000007430 4 17 0.000000000 0.000000000 -0.000007430 5 17 0.000008303 0.000001330 0.000000000 6 35 -0.000000463 0.000002140 0.000000000 7 35 0.000000463 -0.000002140 0.000000000 8 17 -0.000008303 -0.000001330 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000009863 RMS 0.000004881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007550 RMS 0.000002868 Search for a local minimum. Step number 1 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.10137 0.11441 0.11441 0.13519 Eigenvalues --- 0.13519 0.13588 0.13588 0.14724 0.14724 Eigenvalues --- 0.14876 0.15704 0.16105 0.16744 0.18100 Eigenvalues --- 0.25000 0.25733 0.25733 RFO step: Lambda= 0.00000000D+00 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00002234 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.53D-09 for atom 3. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34312 0.00000 0.00000 0.00003 0.00003 4.34314 R2 4.34312 0.00000 0.00000 0.00003 0.00003 4.34314 R3 4.29850 0.00000 0.00000 -0.00002 -0.00002 4.29849 R4 3.95680 -0.00001 0.00000 -0.00003 -0.00003 3.95677 R5 4.34312 0.00000 0.00000 0.00003 0.00003 4.34314 R6 4.34312 0.00000 0.00000 0.00003 0.00003 4.34314 R7 3.95680 -0.00001 0.00000 -0.00003 -0.00003 3.95677 R8 4.29850 0.00000 0.00000 -0.00002 -0.00002 4.29849 A1 1.57366 0.00000 0.00000 0.00001 0.00001 1.57367 A2 1.92882 0.00000 0.00000 -0.00002 -0.00002 1.92880 A3 1.91722 0.00000 0.00000 0.00002 0.00002 1.91723 A4 1.92882 0.00000 0.00000 -0.00002 -0.00002 1.92880 A5 1.91722 0.00000 0.00000 0.00002 0.00002 1.91723 A6 2.12064 0.00000 0.00000 -0.00001 -0.00001 2.12063 A7 1.57366 0.00000 0.00000 0.00001 0.00001 1.57367 A8 1.91722 0.00000 0.00000 0.00002 0.00002 1.91723 A9 1.92882 0.00000 0.00000 -0.00002 -0.00002 1.92880 A10 1.91722 0.00000 0.00000 0.00002 0.00002 1.91723 A11 1.92882 0.00000 0.00000 -0.00002 -0.00002 1.92880 A12 2.12064 0.00000 0.00000 -0.00001 -0.00001 2.12063 A13 1.56793 0.00000 0.00000 -0.00001 -0.00001 1.56792 A14 1.56793 0.00000 0.00000 -0.00001 -0.00001 1.56792 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.95544 0.00000 0.00000 -0.00002 -0.00002 1.95542 D3 -1.94122 0.00000 0.00000 -0.00003 -0.00003 -1.94125 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.95544 0.00000 0.00000 0.00002 0.00002 -1.95542 D6 1.94122 0.00000 0.00000 0.00003 0.00003 1.94125 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -1.94122 0.00000 0.00000 -0.00003 -0.00003 -1.94125 D9 1.95544 0.00000 0.00000 -0.00002 -0.00002 1.95542 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.94122 0.00000 0.00000 0.00003 0.00003 1.94125 D12 -1.95544 0.00000 0.00000 0.00002 0.00002 -1.95542 Item Value Threshold Converged? Maximum Force 0.000008 0.000015 YES RMS Force 0.000003 0.000010 YES Maximum Displacement 0.000047 0.000060 YES RMS Displacement 0.000022 0.000040 YES Predicted change in Energy=-8.661855D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2983 -DE/DX = 0.0 ! ! R2 R(1,4) 2.2983 -DE/DX = 0.0 ! ! R3 R(1,7) 2.2747 -DE/DX = 0.0 ! ! R4 R(1,8) 2.0939 -DE/DX = 0.0 ! ! R5 R(2,3) 2.2983 -DE/DX = 0.0 ! ! R6 R(2,4) 2.2983 -DE/DX = 0.0 ! ! R7 R(2,5) 2.0939 -DE/DX = 0.0 ! ! R8 R(2,6) 2.2747 -DE/DX = 0.0 ! ! A1 A(3,1,4) 90.1643 -DE/DX = 0.0 ! ! A2 A(3,1,7) 110.5133 -DE/DX = 0.0 ! ! A3 A(3,1,8) 109.8484 -DE/DX = 0.0 ! ! A4 A(4,1,7) 110.5133 -DE/DX = 0.0 ! ! A5 A(4,1,8) 109.8484 -DE/DX = 0.0 ! ! A6 A(7,1,8) 121.5036 -DE/DX = 0.0 ! ! A7 A(3,2,4) 90.1643 -DE/DX = 0.0 ! ! A8 A(3,2,5) 109.8484 -DE/DX = 0.0 ! ! A9 A(3,2,6) 110.5133 -DE/DX = 0.0 ! ! A10 A(4,2,5) 109.8484 -DE/DX = 0.0 ! ! A11 A(4,2,6) 110.5133 -DE/DX = 0.0 ! ! A12 A(5,2,6) 121.5036 -DE/DX = 0.0 ! ! A13 A(1,3,2) 89.8357 -DE/DX = 0.0 ! ! A14 A(1,4,2) 89.8357 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) 0.0 -DE/DX = 0.0 ! ! D2 D(7,1,3,2) 112.0382 -DE/DX = 0.0 ! ! D3 D(8,1,3,2) -111.2239 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) 0.0 -DE/DX = 0.0 ! ! D5 D(7,1,4,2) -112.0382 -DE/DX = 0.0 ! ! D6 D(8,1,4,2) 111.2239 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! ! D8 D(5,2,3,1) -111.2239 -DE/DX = 0.0 ! ! D9 D(6,2,3,1) 112.0382 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) 0.0 -DE/DX = 0.0 ! ! D11 D(5,2,4,1) 111.2239 -DE/DX = 0.0 ! ! D12 D(6,2,4,1) -112.0382 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622796 0.000000 2 13 0 0.000000 -1.622796 0.000000 3 17 0 0.000000 0.000000 1.627457 4 17 0 0.000000 0.000000 -1.627457 5 17 0 -1.835881 -2.629647 0.000000 6 35 0 1.974771 -2.751689 0.000000 7 35 0 -1.974771 2.751689 0.000000 8 17 0 1.835881 2.629647 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245592 0.000000 3 Cl 2.298278 2.298278 0.000000 4 Cl 2.298278 2.298278 3.254914 0.000000 5 Cl 4.631817 2.093850 3.596404 3.596404 0.000000 6 Br 4.799567 2.274669 3.757676 3.757676 3.812606 7 Br 2.274669 4.799567 3.757676 3.757676 5.383128 8 Cl 2.093850 4.631817 3.596404 3.596404 6.414204 6 7 8 6 Br 0.000000 7 Br 6.773924 0.000000 8 Cl 5.383128 3.812606 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.622796 0.000000 2 13 0 0.000000 -1.622796 0.000000 3 17 0 0.000000 0.000000 1.627457 4 17 0 0.000000 0.000000 -1.627457 5 17 0 -1.835881 -2.629647 0.000000 6 35 0 1.974771 -2.751689 0.000000 7 35 0 -1.974771 2.751689 0.000000 8 17 0 1.835881 2.629647 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6236826 0.2263998 0.1891332 1|1| IMPERIAL COLLEGE-CHWS-141|FOpt|RB3LYP|Gen|Al2Br2Cl4|WD812|07-Feb- 2015|0||# opt=tight b3lyp/gen geom=connectivity gfinput integral=grid= ultrafine pseudo=read||isomer2_opt||0,1|Al,0.,1.622796,0.|Al,0.,-1.622 796,0.|Cl,0.,0.,1.627457|Cl,0.,0.,-1.627457|Cl,-1.835881,-2.629647,0.| Br,1.974771,-2.751689,0.|Br,-1.974771,2.751689,0.|Cl,1.835881,2.629647 ,0.||Version=EM64W-G09RevD.01|State=1-AG|HF=-2352.416301|RMSD=7.895e-0 09|RMSF=4.881e-006|Dipole=0.,0.,0.|Quadrupole=-2.372599,-4.0014331,6.3 74032,0.4353612,0.,0.|PG=C02H [C2(Cl1.Cl1),SGH(Al2Br2Cl2)]||@ THE ... SCIENTISTS WERE WRONG ... THE MOST PERSISTENT PRINCIPLES OF THE UNIVERSE WERE ACCIDENT AND ERROR. -- FRANK HERBERT IN DUNE Job cpu time: 0 days 0 hours 0 minutes 13.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Sat Feb 07 17:36:24 2015.