Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1256. 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 20-Oct-2014 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\hc1312\Desktop\project\Isomer_4\HC_AL2BR2CL4_ISO4_OPT2 .chk Default route: MaxDisk=10GB ----------------------------------------------------- # opt b3lyp/gen geom=connectivity gfinput pseudo=read ----------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- AL2BR2CL4 ISO4 OPT2 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.50395 -0.60918 0. Al -1.50395 0.60918 0. Cl 0. 0. -1.62729 Cl 0. 0. 1.62729 Cl 1.74752 -2.68875 0. Cl -1.74752 2.68875 0. Br 3.29219 0.79658 0. Br -3.29219 -0.79658 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2981 estimate D2E/DX2 ! ! R2 R(1,4) 2.2981 estimate D2E/DX2 ! ! R3 R(1,5) 2.0938 estimate D2E/DX2 ! ! R4 R(1,7) 2.2746 estimate D2E/DX2 ! ! R5 R(2,3) 2.2981 estimate D2E/DX2 ! ! R6 R(2,4) 2.2981 estimate D2E/DX2 ! ! R7 R(2,6) 2.0938 estimate D2E/DX2 ! ! R8 R(2,8) 2.2746 estimate D2E/DX2 ! ! A1 A(3,1,4) 90.1639 estimate D2E/DX2 ! ! A2 A(3,1,5) 109.8412 estimate D2E/DX2 ! ! A3 A(3,1,7) 110.5287 estimate D2E/DX2 ! ! A4 A(4,1,5) 109.8412 estimate D2E/DX2 ! ! A5 A(4,1,7) 110.5287 estimate D2E/DX2 ! ! A6 A(5,1,7) 121.4912 estimate D2E/DX2 ! ! A7 A(3,2,4) 90.1639 estimate D2E/DX2 ! ! A8 A(3,2,6) 109.8412 estimate D2E/DX2 ! ! A9 A(3,2,8) 110.5287 estimate D2E/DX2 ! ! A10 A(4,2,6) 109.8412 estimate D2E/DX2 ! ! A11 A(4,2,8) 110.5287 estimate D2E/DX2 ! ! A12 A(6,2,8) 121.4912 estimate D2E/DX2 ! ! A13 A(1,3,2) 89.8361 estimate D2E/DX2 ! ! A14 A(1,4,2) 89.8361 estimate D2E/DX2 ! ! D1 D(4,1,3,2) 0.0 estimate D2E/DX2 ! ! D2 D(5,1,3,2) 111.215 estimate D2E/DX2 ! ! D3 D(7,1,3,2) -112.057 estimate D2E/DX2 ! ! D4 D(3,1,4,2) 0.0 estimate D2E/DX2 ! ! D5 D(5,1,4,2) -111.215 estimate D2E/DX2 ! ! D6 D(7,1,4,2) 112.057 estimate D2E/DX2 ! ! D7 D(4,2,3,1) 0.0 estimate D2E/DX2 ! ! D8 D(6,2,3,1) 111.215 estimate D2E/DX2 ! ! D9 D(8,2,3,1) -112.057 estimate D2E/DX2 ! ! D10 D(3,2,4,1) 0.0 estimate D2E/DX2 ! ! D11 D(6,2,4,1) -111.215 estimate D2E/DX2 ! ! D12 D(8,2,4,1) 112.057 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.503954 -0.609178 0.000000 2 13 0 -1.503954 0.609178 0.000000 3 17 0 0.000000 0.000000 -1.627293 4 17 0 0.000000 0.000000 1.627293 5 17 0 1.747518 -2.688745 0.000000 6 17 0 -1.747518 2.688745 0.000000 7 35 0 3.292187 0.796579 0.000000 8 35 0 -3.292187 -0.796579 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245289 0.000000 3 Cl 2.298055 2.298055 0.000000 4 Cl 2.298055 2.298055 3.254586 0.000000 5 Cl 2.093782 4.631238 3.596005 3.596005 0.000000 6 Cl 4.631238 2.093782 3.596005 3.596005 6.413476 7 Br 2.274627 4.799800 3.757807 3.757807 3.812281 8 Br 4.799800 2.274627 3.757807 3.757807 5.383207 6 7 8 6 Cl 0.000000 7 Br 5.383207 0.000000 8 Br 3.812281 6.774372 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 1.622644 0.000000 2 13 0 0.000000 -1.622644 0.000000 3 17 0 0.000000 0.000000 1.627293 4 17 0 0.000000 0.000000 -1.627293 5 17 0 -1.836015 2.629110 0.000000 6 17 0 1.836015 -2.629110 0.000000 7 35 0 1.974274 2.752321 0.000000 8 35 0 -1.974274 -2.752321 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6238641 0.2263784 0.1891297 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 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 823.9771439706 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= 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= 5.61D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AU) (AG) (BU) (AG) (BU) (AG) (AG) (BG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AU) (BU) (AU) (BG) (AG) (BG) (BU) Virtual (AG) (BU) (AU) (BU) (AG) (BU) (BG) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BG) (AG) (BU) (AU) (AU) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BG) (AU) (BU) (BG) (BU) (AU) (BG) (AG) (BU) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (BG) (AU) (AG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=37730252. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41628814 A.U. after 12 cycles NFock= 12 Conv=0.45D-08 -V/T= 2.0097 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (BG) (AG) (AU) (AG) (BU) (BG) (AU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (AU) (BG) (BU) (BU) (AU) (BG) (BG) (AG) (AU) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.59183-101.59181-101.53721-101.53721 -56.16347 Alpha occ. eigenvalues -- -56.16345 -9.52757 -9.52751 -9.47098 -9.47096 Alpha occ. eigenvalues -- -7.28554 -7.28552 -7.28466 -7.28465 -7.28123 Alpha occ. eigenvalues -- -7.28120 -7.23060 -7.23060 -7.22594 -7.22593 Alpha occ. eigenvalues -- -7.22572 -7.22571 -4.25131 -4.25129 -2.80530 Alpha occ. eigenvalues -- -2.80529 -2.80451 -2.80447 -2.80280 -2.80279 Alpha occ. eigenvalues -- -0.91068 -0.88778 -0.83728 -0.83554 -0.78032 Alpha occ. eigenvalues -- -0.77931 -0.51124 -0.50848 -0.46395 -0.43352 Alpha occ. eigenvalues -- -0.42998 -0.41237 -0.40893 -0.40142 -0.38860 Alpha occ. eigenvalues -- -0.37179 -0.35663 -0.35272 -0.34932 -0.34823 Alpha occ. eigenvalues -- -0.32584 -0.32054 -0.32037 -0.31846 Alpha virt. eigenvalues -- -0.06384 -0.04768 -0.03206 0.01409 0.01976 Alpha virt. eigenvalues -- 0.02806 0.03040 0.05054 0.08433 0.11545 Alpha virt. eigenvalues -- 0.13245 0.14619 0.15184 0.16961 0.18325 Alpha virt. eigenvalues -- 0.19613 0.27901 0.32944 0.33018 0.33246 Alpha virt. eigenvalues -- 0.33674 0.35195 0.37258 0.37423 0.37831 Alpha virt. eigenvalues -- 0.41233 0.43375 0.44135 0.47424 0.47873 Alpha virt. eigenvalues -- 0.49369 0.52520 0.53268 0.53315 0.53585 Alpha virt. eigenvalues -- 0.54343 0.55201 0.55380 0.58850 0.61791 Alpha virt. eigenvalues -- 0.61940 0.63477 0.63954 0.64567 0.64678 Alpha virt. eigenvalues -- 0.67048 0.68881 0.74325 0.79834 0.80542 Alpha virt. eigenvalues -- 0.81852 0.84457 0.84683 0.84805 0.85499 Alpha virt. eigenvalues -- 0.85653 0.86736 0.89815 0.95096 0.95469 Alpha virt. eigenvalues -- 0.96897 0.97993 1.05161 1.06568 1.09203 Alpha virt. eigenvalues -- 1.14468 1.25526 1.25848 19.29764 19.40993 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.291166 -0.044159 0.199180 0.199180 0.419901 -0.004643 2 Al -0.044159 11.291166 0.199180 0.199180 -0.004643 0.419901 3 Cl 0.199180 0.199180 16.883674 -0.050035 -0.018522 -0.018522 4 Cl 0.199180 0.199180 -0.050035 16.883674 -0.018522 -0.018522 5 Cl 0.419901 -0.004643 -0.018522 -0.018522 16.823068 -0.000003 6 Cl -0.004643 0.419901 -0.018522 -0.018522 -0.000003 16.823068 7 Br 0.448369 -0.001694 -0.017994 -0.017994 -0.017329 0.000002 8 Br -0.001694 0.448369 -0.017994 -0.017994 0.000002 -0.017329 7 8 1 Al 0.448369 -0.001694 2 Al -0.001694 0.448369 3 Cl -0.017994 -0.017994 4 Cl -0.017994 -0.017994 5 Cl -0.017329 0.000002 6 Cl 0.000002 -0.017329 7 Br 6.756425 -0.000003 8 Br -0.000003 6.756425 Mulliken charges: 1 1 Al 0.492701 2 Al 0.492701 3 Cl -0.158966 4 Cl -0.158966 5 Cl -0.183953 6 Cl -0.183953 7 Br -0.149782 8 Br -0.149782 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492701 2 Al 0.492701 3 Cl -0.158966 4 Cl -0.158966 5 Cl -0.183953 6 Cl -0.183953 7 Br -0.149782 8 Br -0.149782 Electronic spatial extent (au): = 2636.7735 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= -114.6712 YY= -116.8690 ZZ= -102.9042 XY= -0.5832 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1897 YY= -5.3875 ZZ= 8.5773 XY= -0.5832 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= -1362.4800 YYYY= -3095.5031 ZZZZ= -521.3692 XXXY= -130.7459 XXXZ= 0.0000 YYYX= -137.6286 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -757.5474 XXZZ= -322.3025 YYZZ= -572.4239 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -45.7172 N-N= 8.239771439706D+02 E-N=-7.231382482783D+03 KE= 2.329924771348D+03 Symmetry AG KE= 1.006872260479D+03 Symmetry BG KE= 1.577374679689D+02 Symmetry AU KE= 4.362805444884D+02 Symmetry BU KE= 7.290344984118D+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 0.000023457 -0.000014354 0.000000000 2 13 -0.000023457 0.000014354 0.000000000 3 17 0.000000000 0.000000000 0.000015314 4 17 0.000000000 0.000000000 -0.000015314 5 17 -0.000002332 -0.000010917 0.000000000 6 17 0.000002332 0.000010917 0.000000000 7 35 -0.000004825 -0.000000797 0.000000000 8 35 0.000004825 0.000000797 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000023457 RMS 0.000009744 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027195 RMS 0.000010935 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 0.10136 0.11443 0.11443 0.13518 Eigenvalues --- 0.13518 0.13590 0.13590 0.14733 0.14733 Eigenvalues --- 0.14881 0.15712 0.16104 0.16743 0.18102 Eigenvalues --- 0.25000 0.25738 0.25738 RFO step: Lambda=-2.10506051D-08 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009369 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.18D-09 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34269 0.00000 0.00000 0.00002 0.00002 4.34272 R2 4.34269 0.00000 0.00000 0.00002 0.00002 4.34272 R3 3.95668 0.00001 0.00000 0.00003 0.00003 3.95671 R4 4.29842 0.00000 0.00000 -0.00002 -0.00002 4.29840 R5 4.34269 0.00000 0.00000 0.00002 0.00002 4.34272 R6 4.34269 0.00000 0.00000 0.00002 0.00002 4.34272 R7 3.95668 0.00001 0.00000 0.00003 0.00003 3.95671 R8 4.29842 0.00000 0.00000 -0.00002 -0.00002 4.29840 A1 1.57366 -0.00003 0.00000 -0.00012 -0.00012 1.57354 A2 1.91709 0.00001 0.00000 0.00005 0.00005 1.91714 A3 1.92909 0.00000 0.00000 -0.00004 -0.00004 1.92905 A4 1.91709 0.00001 0.00000 0.00005 0.00005 1.91714 A5 1.92909 0.00000 0.00000 -0.00004 -0.00004 1.92905 A6 2.12042 0.00001 0.00000 0.00006 0.00006 2.12048 A7 1.57366 -0.00003 0.00000 -0.00012 -0.00012 1.57354 A8 1.91709 0.00001 0.00000 0.00005 0.00005 1.91714 A9 1.92909 0.00000 0.00000 -0.00004 -0.00004 1.92905 A10 1.91709 0.00001 0.00000 0.00005 0.00005 1.91714 A11 1.92909 0.00000 0.00000 -0.00004 -0.00004 1.92905 A12 2.12042 0.00001 0.00000 0.00006 0.00006 2.12048 A13 1.56794 0.00003 0.00000 0.00012 0.00012 1.56806 A14 1.56794 0.00003 0.00000 0.00012 0.00012 1.56806 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 1.94107 0.00000 0.00000 0.00001 0.00001 1.94108 D3 -1.95576 0.00001 0.00000 0.00010 0.00010 -1.95567 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.94107 0.00000 0.00000 -0.00001 -0.00001 -1.94108 D6 1.95576 -0.00001 0.00000 -0.00010 -0.00010 1.95567 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.94107 0.00000 0.00000 0.00001 0.00001 1.94108 D9 -1.95576 0.00001 0.00000 0.00010 0.00010 -1.95567 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 -1.94107 0.00000 0.00000 -0.00001 -0.00001 -1.94108 D12 1.95576 -0.00001 0.00000 -0.00010 -0.00010 1.95567 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.000203 0.001800 YES RMS Displacement 0.000094 0.001200 YES Predicted change in Energy=-1.052491D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2981 -DE/DX = 0.0 ! ! R2 R(1,4) 2.2981 -DE/DX = 0.0 ! ! R3 R(1,5) 2.0938 -DE/DX = 0.0 ! ! R4 R(1,7) 2.2746 -DE/DX = 0.0 ! ! R5 R(2,3) 2.2981 -DE/DX = 0.0 ! ! R6 R(2,4) 2.2981 -DE/DX = 0.0 ! ! R7 R(2,6) 2.0938 -DE/DX = 0.0 ! ! R8 R(2,8) 2.2746 -DE/DX = 0.0 ! ! A1 A(3,1,4) 90.1639 -DE/DX = 0.0 ! ! A2 A(3,1,5) 109.8412 -DE/DX = 0.0 ! ! A3 A(3,1,7) 110.5287 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.8412 -DE/DX = 0.0 ! ! A5 A(4,1,7) 110.5287 -DE/DX = 0.0 ! ! A6 A(5,1,7) 121.4912 -DE/DX = 0.0 ! ! A7 A(3,2,4) 90.1639 -DE/DX = 0.0 ! ! A8 A(3,2,6) 109.8412 -DE/DX = 0.0 ! ! A9 A(3,2,8) 110.5287 -DE/DX = 0.0 ! ! A10 A(4,2,6) 109.8412 -DE/DX = 0.0 ! ! A11 A(4,2,8) 110.5287 -DE/DX = 0.0 ! ! A12 A(6,2,8) 121.4912 -DE/DX = 0.0 ! ! A13 A(1,3,2) 89.8361 -DE/DX = 0.0 ! ! A14 A(1,4,2) 89.8361 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) 0.0 -DE/DX = 0.0 ! ! D2 D(5,1,3,2) 111.215 -DE/DX = 0.0 ! ! D3 D(7,1,3,2) -112.057 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) 0.0 -DE/DX = 0.0 ! ! D5 D(5,1,4,2) -111.215 -DE/DX = 0.0 ! ! D6 D(7,1,4,2) 112.057 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! ! D8 D(6,2,3,1) 111.215 -DE/DX = 0.0 ! ! D9 D(8,2,3,1) -112.057 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) 0.0 -DE/DX = 0.0 ! ! D11 D(6,2,4,1) -111.215 -DE/DX = 0.0 ! ! D12 D(8,2,4,1) 112.057 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.503954 -0.609178 0.000000 2 13 0 -1.503954 0.609178 0.000000 3 17 0 0.000000 0.000000 -1.627293 4 17 0 0.000000 0.000000 1.627293 5 17 0 1.747518 -2.688745 0.000000 6 17 0 -1.747518 2.688745 0.000000 7 35 0 3.292187 0.796579 0.000000 8 35 0 -3.292187 -0.796579 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245289 0.000000 3 Cl 2.298055 2.298055 0.000000 4 Cl 2.298055 2.298055 3.254586 0.000000 5 Cl 2.093782 4.631238 3.596005 3.596005 0.000000 6 Cl 4.631238 2.093782 3.596005 3.596005 6.413476 7 Br 2.274627 4.799800 3.757807 3.757807 3.812281 8 Br 4.799800 2.274627 3.757807 3.757807 5.383207 6 7 8 6 Cl 0.000000 7 Br 5.383207 0.000000 8 Br 3.812281 6.774372 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 1.622644 0.000000 2 13 0 0.000000 -1.622644 0.000000 3 17 0 0.000000 0.000000 1.627293 4 17 0 0.000000 0.000000 -1.627293 5 17 0 -1.836015 2.629110 0.000000 6 17 0 1.836015 -2.629110 0.000000 7 35 0 1.974274 2.752321 0.000000 8 35 0 -1.974274 -2.752321 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6238641 0.2263784 0.1891297 1|1| IMPERIAL COLLEGE-CHWS-287|FOpt|RB3LYP|Gen|Al2Br2Cl4|HC1312|20-Oct -2014|0||# opt b3lyp/gen geom=connectivity gfinput pseudo=read||AL2BR2 CL4 ISO4 OPT2||0,1|Al,1.50395382,-0.60917787,0.|Al,-1.50395382,0.60917 787,0.|Cl,0.,0.,-1.62729313|Cl,0.,0.,1.62729313|Cl,1.74751782,-2.68874 534,0.|Cl,-1.74751782,2.68874534,0.|Br,3.29218652,0.79657869,0.|Br,-3. 29218652,-0.79657869,0.||Version=EM64W-G09RevD.01|State=1-AG|HF=-2352. 4162881|RMSD=4.475e-009|RMSF=9.744e-006|Dipole=0.,0.,0.|Quadrupole=-4. 0769458,-2.300044,6.3769898,0.2572003,0.,0.|PG=C02H [C2(Cl1.Cl1),SGH(A l2Br2Cl2)]||@ WHAT, THEN, IS TIME? IF NO ONE ASKS ME, I KNOW WHAT IT IS. IF I WISH TO EXPLAIN WHAT IT IS TO HIM WHO ASKS ME, I DO NOT KNOW. -- ST. AUGUSTINE (FIFTH CENTURY) Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 20 15:08:37 2014.