Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5408. 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 12-Dec-2014 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\za511\3rdyearlab\MINI PROJECT\12-12-14\STRUCTURE 2\ZA_ STRCUTURE2_OPTI_PPP.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt b3lyp/gen geom=connectivity gfinput integral=grid=ultrafine pseu do=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=2,8=2,9=2,10=2,28=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=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- za structure 2 opti ppp ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl 0. 0. 1.6275 Cl 0. 0. -1.6275 Cl -1.74833 2.68882 0. Cl 1.74833 -2.68882 0. Br -3.29212 -0.79697 0. Br 3.29212 0.79697 0. Al 1.50424 -0.60928 0. Al -1.50424 0.60928 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 2.2984 estimate D2E/DX2 ! ! R2 R(1,8) 2.2984 estimate D2E/DX2 ! ! R3 R(2,7) 2.2984 estimate D2E/DX2 ! ! R4 R(2,8) 2.2984 estimate D2E/DX2 ! ! R5 R(3,8) 2.0938 estimate D2E/DX2 ! ! R6 R(4,7) 2.0938 estimate D2E/DX2 ! ! R7 R(5,8) 2.2747 estimate D2E/DX2 ! ! R8 R(6,7) 2.2747 estimate D2E/DX2 ! ! A1 A(7,1,8) 89.8397 estimate D2E/DX2 ! ! A2 A(7,2,8) 89.8397 estimate D2E/DX2 ! ! A3 A(1,7,2) 90.1603 estimate D2E/DX2 ! ! A4 A(1,7,4) 109.8512 estimate D2E/DX2 ! ! A5 A(1,7,6) 110.5195 estimate D2E/DX2 ! ! A6 A(2,7,4) 109.8512 estimate D2E/DX2 ! ! A7 A(2,7,6) 110.5195 estimate D2E/DX2 ! ! A8 A(4,7,6) 121.4921 estimate D2E/DX2 ! ! A9 A(1,8,2) 90.1603 estimate D2E/DX2 ! ! A10 A(1,8,3) 109.8512 estimate D2E/DX2 ! ! A11 A(1,8,5) 110.5195 estimate D2E/DX2 ! ! A12 A(2,8,3) 109.8512 estimate D2E/DX2 ! ! A13 A(2,8,5) 110.5195 estimate D2E/DX2 ! ! A14 A(3,8,5) 121.4921 estimate D2E/DX2 ! ! D1 D(8,1,7,2) 0.0 estimate D2E/DX2 ! ! D2 D(8,1,7,4) -111.2257 estimate D2E/DX2 ! ! D3 D(8,1,7,6) 112.0442 estimate D2E/DX2 ! ! D4 D(7,1,8,2) 0.0 estimate D2E/DX2 ! ! D5 D(7,1,8,3) -111.2257 estimate D2E/DX2 ! ! D6 D(7,1,8,5) 112.0442 estimate D2E/DX2 ! ! D7 D(8,2,7,1) 0.0 estimate D2E/DX2 ! ! D8 D(8,2,7,4) 111.2257 estimate D2E/DX2 ! ! D9 D(8,2,7,6) -112.0442 estimate D2E/DX2 ! ! D10 D(7,2,8,1) 0.0 estimate D2E/DX2 ! ! D11 D(7,2,8,3) 111.2257 estimate D2E/DX2 ! ! D12 D(7,2,8,5) -112.0442 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 17 0 0.000000 0.000000 1.627496 2 17 0 0.000000 0.000000 -1.627496 3 17 0 -1.748331 2.688818 0.000000 4 17 0 1.748331 -2.688818 0.000000 5 35 0 -3.292125 -0.796973 0.000000 6 35 0 3.292125 0.796973 0.000000 7 13 0 1.504240 -0.609285 0.000000 8 13 0 -1.504240 0.609285 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.254992 0.000000 3 Cl 3.596546 3.596546 0.000000 4 Cl 3.596546 3.596546 6.414484 0.000000 5 Br 3.757924 3.757924 3.812353 5.383797 0.000000 6 Br 3.757924 3.757924 5.383797 3.812353 6.774437 7 Al 2.298414 2.298414 4.632137 2.093809 4.800036 8 Al 2.298414 2.298414 2.093809 4.632137 2.274663 6 7 8 6 Br 0.000000 7 Al 2.274663 0.000000 8 Al 4.800036 3.245900 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 17 0 0.000000 0.000000 1.627496 2 17 0 0.000000 0.000000 -1.627496 3 17 0 -3.024692 -1.066600 0.000000 4 17 0 3.024692 1.066600 0.000000 5 35 0 0.000000 -3.387219 0.000000 6 35 0 0.000000 3.387219 0.000000 7 13 0 0.946109 1.318652 0.000000 8 13 0 -0.946109 -1.318652 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6237266 0.2263553 0.1891074 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 17 No pseudopotential on this center. 2 17 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 6 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 7 13 No pseudopotential on this center. 8 13 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 0.2518010000D+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 **** 2 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 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 6 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.1398310000D+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 **** 8 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 **** 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 823.8867541243 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.62D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=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) = -2352.41629968 A.U. after 11 cycles NFock= 11 Conv=0.97D-08 -V/T= 2.0097 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (BG) (AG) (AU) (AG) (BU) (BG) (AU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (AU) (BG) (BU) (BU) (AU) (BG) (BG) (AG) (AU) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.59182-101.59180-101.53723-101.53722 -56.16350 Alpha occ. eigenvalues -- -56.16348 -9.52755 -9.52749 -9.47100 -9.47098 Alpha occ. eigenvalues -- -7.28552 -7.28550 -7.28464 -7.28463 -7.28121 Alpha occ. eigenvalues -- -7.28118 -7.23061 -7.23061 -7.22595 -7.22595 Alpha occ. eigenvalues -- -7.22574 -7.22573 -4.25133 -4.25132 -2.80532 Alpha occ. eigenvalues -- -2.80532 -2.80453 -2.80450 -2.80282 -2.80281 Alpha occ. eigenvalues -- -0.91061 -0.88773 -0.83729 -0.83555 -0.78031 Alpha occ. eigenvalues -- -0.77930 -0.51119 -0.50842 -0.46389 -0.43347 Alpha occ. eigenvalues -- -0.42998 -0.41234 -0.40893 -0.40138 -0.38860 Alpha occ. eigenvalues -- -0.37179 -0.35664 -0.35273 -0.34933 -0.34825 Alpha occ. eigenvalues -- -0.32584 -0.32053 -0.32037 -0.31846 Alpha virt. eigenvalues -- -0.06390 -0.04775 -0.03209 0.01407 0.01972 Alpha virt. eigenvalues -- 0.02802 0.03033 0.05051 0.08431 0.11546 Alpha virt. eigenvalues -- 0.13242 0.14619 0.15182 0.16956 0.18328 Alpha virt. eigenvalues -- 0.19618 0.27907 0.32943 0.33016 0.33247 Alpha virt. eigenvalues -- 0.33678 0.35197 0.37259 0.37428 0.37832 Alpha virt. eigenvalues -- 0.41237 0.43375 0.44140 0.47423 0.47875 Alpha virt. eigenvalues -- 0.49369 0.52523 0.53261 0.53312 0.53584 Alpha virt. eigenvalues -- 0.54346 0.55210 0.55371 0.58853 0.61792 Alpha virt. eigenvalues -- 0.61939 0.63470 0.63951 0.64568 0.64677 Alpha virt. eigenvalues -- 0.67039 0.68870 0.74313 0.79835 0.80542 Alpha virt. eigenvalues -- 0.81851 0.84457 0.84682 0.84804 0.85498 Alpha virt. eigenvalues -- 0.85652 0.86733 0.89806 0.95093 0.95463 Alpha virt. eigenvalues -- 0.96889 0.97988 1.05148 1.06550 1.09188 Alpha virt. eigenvalues -- 1.14448 1.25520 1.25842 19.29772 19.40984 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.884132 -0.050001 -0.018504 -0.018504 -0.017994 -0.017994 2 Cl -0.050001 16.884132 -0.018504 -0.018504 -0.017994 -0.017994 3 Cl -0.018504 -0.018504 16.823033 -0.000003 -0.017327 0.000002 4 Cl -0.018504 -0.018504 -0.000003 16.823033 0.000002 -0.017327 5 Br -0.017994 -0.017994 -0.017327 0.000002 6.756488 -0.000003 6 Br -0.017994 -0.017994 0.000002 -0.017327 -0.000003 6.756488 7 Al 0.199093 0.199093 -0.004630 0.419856 -0.001685 0.448319 8 Al 0.199093 0.199093 0.419856 -0.004630 0.448319 -0.001685 7 8 1 Cl 0.199093 0.199093 2 Cl 0.199093 0.199093 3 Cl -0.004630 0.419856 4 Cl 0.419856 -0.004630 5 Br -0.001685 0.448319 6 Br 0.448319 -0.001685 7 Al 11.290994 -0.044095 8 Al -0.044095 11.290994 Mulliken charges: 1 1 Cl -0.159324 2 Cl -0.159324 3 Cl -0.183924 4 Cl -0.183924 5 Br -0.149806 6 Br -0.149806 7 Al 0.493054 8 Al 0.493054 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.159324 2 Cl -0.159324 3 Cl -0.183924 4 Cl -0.183924 5 Br -0.149806 6 Br -0.149806 7 Al 0.493054 8 Al 0.493054 Electronic spatial extent (au): = 2637.3502 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= -114.8610 YY= -116.6748 ZZ= -102.9103 XY= -0.8520 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3790 YY= -5.1928 ZZ= 8.5717 XY= -0.8520 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= -1719.1050 YYYY= -2782.8714 ZZZZ= -521.5073 XXXY= -371.4372 XXXZ= 0.0000 YYYX= -363.6728 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -735.9777 XXZZ= -364.0608 YYZZ= -530.8116 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -103.8597 N-N= 8.238867541243D+02 E-N=-7.231200645095D+03 KE= 2.329923349895D+03 Symmetry AG KE= 1.006872178004D+03 Symmetry BG KE= 1.577369045955D+02 Symmetry AU KE= 4.362802544296D+02 Symmetry BU KE= 7.290340128660D+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 17 0.000000000 0.000000000 -0.000024233 2 17 0.000000000 0.000000000 0.000024233 3 17 0.000007879 0.000004672 0.000000000 4 17 -0.000007879 -0.000004672 0.000000000 5 35 0.000003994 -0.000002628 0.000000000 6 35 -0.000003994 0.000002628 0.000000000 7 13 -0.000020855 0.000004954 0.000000000 8 13 0.000020855 -0.000004954 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024233 RMS 0.000009804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019721 RMS 0.000008475 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 0.11442 0.11442 0.13518 Eigenvalues --- 0.13518 0.13588 0.13588 0.14719 0.14719 Eigenvalues --- 0.14873 0.15700 0.16104 0.16744 0.18099 Eigenvalues --- 0.25000 0.25736 0.25736 RFO step: Lambda=-1.53107527D-08 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00009641 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 6.60D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34337 -0.00002 0.00000 -0.00013 -0.00013 4.34324 R2 4.34337 -0.00002 0.00000 -0.00013 -0.00013 4.34324 R3 4.34337 -0.00002 0.00000 -0.00013 -0.00013 4.34324 R4 4.34337 -0.00002 0.00000 -0.00013 -0.00013 4.34324 R5 3.95673 0.00000 0.00000 0.00001 0.00001 3.95674 R6 3.95673 0.00000 0.00000 0.00001 0.00001 3.95674 R7 4.29849 0.00000 0.00000 0.00000 0.00000 4.29849 R8 4.29849 0.00000 0.00000 0.00000 0.00000 4.29849 A1 1.56800 -0.00001 0.00000 -0.00001 -0.00001 1.56799 A2 1.56800 -0.00001 0.00000 -0.00001 -0.00001 1.56799 A3 1.57359 0.00001 0.00000 0.00001 0.00001 1.57361 A4 1.91726 0.00000 0.00000 -0.00001 -0.00001 1.91725 A5 1.92893 -0.00001 0.00000 -0.00004 -0.00004 1.92889 A6 1.91726 0.00000 0.00000 -0.00001 -0.00001 1.91725 A7 1.92893 -0.00001 0.00000 -0.00004 -0.00004 1.92889 A8 2.12044 0.00001 0.00000 0.00007 0.00007 2.12051 A9 1.57359 0.00001 0.00000 0.00001 0.00001 1.57361 A10 1.91726 0.00000 0.00000 -0.00001 -0.00001 1.91725 A11 1.92893 -0.00001 0.00000 -0.00004 -0.00004 1.92889 A12 1.91726 0.00000 0.00000 -0.00001 -0.00001 1.91725 A13 1.92893 -0.00001 0.00000 -0.00004 -0.00004 1.92889 A14 2.12044 0.00001 0.00000 0.00007 0.00007 2.12051 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.94125 0.00000 0.00000 0.00001 0.00001 -1.94124 D3 1.95554 -0.00001 0.00000 -0.00004 -0.00004 1.95550 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.94125 0.00000 0.00000 0.00001 0.00001 -1.94124 D6 1.95554 -0.00001 0.00000 -0.00004 -0.00004 1.95550 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.94125 0.00000 0.00000 -0.00001 -0.00001 1.94124 D9 -1.95554 0.00001 0.00000 0.00004 0.00004 -1.95550 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.94125 0.00000 0.00000 -0.00001 -0.00001 1.94124 D12 -1.95554 0.00001 0.00000 0.00004 0.00004 -1.95550 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000243 0.001800 YES RMS Displacement 0.000096 0.001200 YES Predicted change in Energy=-7.655364D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 2.2984 -DE/DX = 0.0 ! ! R2 R(1,8) 2.2984 -DE/DX = 0.0 ! ! R3 R(2,7) 2.2984 -DE/DX = 0.0 ! ! R4 R(2,8) 2.2984 -DE/DX = 0.0 ! ! R5 R(3,8) 2.0938 -DE/DX = 0.0 ! ! R6 R(4,7) 2.0938 -DE/DX = 0.0 ! ! R7 R(5,8) 2.2747 -DE/DX = 0.0 ! ! R8 R(6,7) 2.2747 -DE/DX = 0.0 ! ! A1 A(7,1,8) 89.8397 -DE/DX = 0.0 ! ! A2 A(7,2,8) 89.8397 -DE/DX = 0.0 ! ! A3 A(1,7,2) 90.1603 -DE/DX = 0.0 ! ! A4 A(1,7,4) 109.8512 -DE/DX = 0.0 ! ! A5 A(1,7,6) 110.5195 -DE/DX = 0.0 ! ! A6 A(2,7,4) 109.8512 -DE/DX = 0.0 ! ! A7 A(2,7,6) 110.5195 -DE/DX = 0.0 ! ! A8 A(4,7,6) 121.4921 -DE/DX = 0.0 ! ! A9 A(1,8,2) 90.1603 -DE/DX = 0.0 ! ! A10 A(1,8,3) 109.8512 -DE/DX = 0.0 ! ! A11 A(1,8,5) 110.5195 -DE/DX = 0.0 ! ! A12 A(2,8,3) 109.8512 -DE/DX = 0.0 ! ! A13 A(2,8,5) 110.5195 -DE/DX = 0.0 ! ! A14 A(3,8,5) 121.4921 -DE/DX = 0.0 ! ! D1 D(8,1,7,2) 0.0 -DE/DX = 0.0 ! ! D2 D(8,1,7,4) -111.2257 -DE/DX = 0.0 ! ! D3 D(8,1,7,6) 112.0442 -DE/DX = 0.0 ! ! D4 D(7,1,8,2) 0.0 -DE/DX = 0.0 ! ! D5 D(7,1,8,3) -111.2257 -DE/DX = 0.0 ! ! D6 D(7,1,8,5) 112.0442 -DE/DX = 0.0 ! ! D7 D(8,2,7,1) 0.0 -DE/DX = 0.0 ! ! D8 D(8,2,7,4) 111.2257 -DE/DX = 0.0 ! ! D9 D(8,2,7,6) -112.0442 -DE/DX = 0.0 ! ! D10 D(7,2,8,1) 0.0 -DE/DX = 0.0 ! ! D11 D(7,2,8,3) 111.2257 -DE/DX = 0.0 ! ! D12 D(7,2,8,5) -112.0442 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.627496 2 17 0 0.000000 0.000000 -1.627496 3 17 0 -1.748331 2.688818 0.000000 4 17 0 1.748331 -2.688818 0.000000 5 35 0 -3.292125 -0.796973 0.000000 6 35 0 3.292125 0.796973 0.000000 7 13 0 1.504240 -0.609285 0.000000 8 13 0 -1.504240 0.609285 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.254992 0.000000 3 Cl 3.596546 3.596546 0.000000 4 Cl 3.596546 3.596546 6.414484 0.000000 5 Br 3.757924 3.757924 3.812353 5.383797 0.000000 6 Br 3.757924 3.757924 5.383797 3.812353 6.774437 7 Al 2.298414 2.298414 4.632137 2.093809 4.800036 8 Al 2.298414 2.298414 2.093809 4.632137 2.274663 6 7 8 6 Br 0.000000 7 Al 2.274663 0.000000 8 Al 4.800036 3.245900 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 17 0 0.000000 0.000000 1.627496 2 17 0 0.000000 0.000000 -1.627496 3 17 0 -3.024692 -1.066600 0.000000 4 17 0 3.024692 1.066600 0.000000 5 35 0 0.000000 -3.387219 0.000000 6 35 0 0.000000 3.387219 0.000000 7 13 0 0.946109 1.318652 0.000000 8 13 0 -0.946109 -1.318652 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6237266 0.2263553 0.1891074 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RB3LYP|Gen|Al2Br2Cl4|ZA511|12-Dec- 2014|0||# opt b3lyp/gen geom=connectivity gfinput integral=grid=ultraf ine pseudo=read||za structure 2 opti ppp||0,1|Cl,0.,0.,1.62749592|Cl,0 .,0.,-1.62749592|Cl,-1.74833057,2.68881762,0.|Cl,1.74833057,-2.6888176 2,0.|Br,-3.29212473,-0.79697252,0.|Br,3.29212473,0.79697252,0.|Al,1.50 424001,-0.60928486,0.|Al,-1.50424001,0.60928486,0.||Version=EM64W-G09R evD.01|State=1-AG|HF=-2352.4162997|RMSD=9.674e-009|RMSF=9.804e-006|Dip ole=0.,0.,0.|Quadrupole=-4.0757674,-2.2971183,6.3728857,0.2549215,0.,0 .|PG=C02H [C2(Cl1.Cl1),SGH(Al2Br2Cl2)]||@ CHILDREN YOU ARE VERY LITTLE, AND YOUR BONES ARE VERY BRITTLE; IF YOU WOULD GROW GREAT AND STATELY YOU MUST TRY TO WALK SEDATELY. YOU MUST STILL BE BRIGHT AND QUIET, AND CONTENT WITH SIMPLE DIET; AND REMAIN, THROUGH ALL BEWILD'RING INNOCENT AND HONEST CHILDREN. -- A CHILD'S GARDEN OF VERSE, ROBERT LOUIS STEVENSON Job cpu time: 0 days 0 hours 0 minutes 8.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 12 18:59:51 2014.