Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 23800. 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 16-May-2019 ****************************************** %chk=H:\Year 2\Inorganic Comp\trans_Br_opt_av4217.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; ------------ trans Br opt ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.50398 -0.60912 0. Al -1.50398 0.60912 0. Cl 0. 0. 1.62732 Cl 0. 0. -1.62732 Cl -1.74787 2.6887 0. Cl 1.74787 -2.6887 0. Br 3.29216 0.79671 0. Br -3.29216 -0.79671 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(1,6) 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(2,5) 2.0938 estimate D2E/DX2 ! ! R8 R(2,8) 2.2746 estimate D2E/DX2 ! ! A1 A(3,1,4) 90.1647 estimate D2E/DX2 ! ! A2 A(3,1,6) 109.8455 estimate D2E/DX2 ! ! A3 A(3,1,7) 110.5286 estimate D2E/DX2 ! ! A4 A(4,1,6) 109.8455 estimate D2E/DX2 ! ! A5 A(4,1,7) 110.5286 estimate D2E/DX2 ! ! A6 A(6,1,7) 121.4845 estimate D2E/DX2 ! ! A7 A(3,2,4) 90.1647 estimate D2E/DX2 ! ! A8 A(3,2,5) 109.8455 estimate D2E/DX2 ! ! A9 A(3,2,8) 110.5286 estimate D2E/DX2 ! ! A10 A(4,2,5) 109.8455 estimate D2E/DX2 ! ! A11 A(4,2,8) 110.5286 estimate D2E/DX2 ! ! A12 A(5,2,8) 121.4845 estimate D2E/DX2 ! ! A13 A(1,3,2) 89.8353 estimate D2E/DX2 ! ! A14 A(1,4,2) 89.8353 estimate D2E/DX2 ! ! D1 D(4,1,3,2) 0.0 estimate D2E/DX2 ! ! D2 D(6,1,3,2) -111.2205 estimate D2E/DX2 ! ! D3 D(7,1,3,2) 112.0571 estimate D2E/DX2 ! ! D4 D(3,1,4,2) 0.0 estimate D2E/DX2 ! ! D5 D(6,1,4,2) 111.2205 estimate D2E/DX2 ! ! D6 D(7,1,4,2) -112.0571 estimate D2E/DX2 ! ! D7 D(4,2,3,1) 0.0 estimate D2E/DX2 ! ! D8 D(5,2,3,1) -111.2205 estimate D2E/DX2 ! ! D9 D(8,2,3,1) 112.0571 estimate D2E/DX2 ! ! D10 D(3,2,4,1) 0.0 estimate D2E/DX2 ! ! D11 D(5,2,4,1) 111.2205 estimate D2E/DX2 ! ! D12 D(8,2,4,1) -112.0571 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 1.503978 -0.609119 0.000000 2 13 0 -1.503978 0.609119 0.000000 3 17 0 0.000000 0.000000 1.627316 4 17 0 0.000000 0.000000 -1.627316 5 17 0 -1.747874 2.688704 0.000000 6 17 0 1.747874 -2.688704 0.000000 7 35 0 3.292155 0.796708 0.000000 8 35 0 -3.292155 -0.796708 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245289 0.000000 3 Cl 2.298071 2.298071 0.000000 4 Cl 2.298071 2.298071 3.254632 0.000000 5 Cl 4.631433 2.093838 3.596157 3.596157 0.000000 6 Cl 2.093838 4.631433 3.596157 3.596157 6.413794 7 Br 2.274627 4.799800 3.757817 3.757817 5.383450 8 Br 4.799800 2.274627 3.757817 3.757817 3.812204 6 7 8 6 Cl 0.000000 7 Br 3.812204 0.000000 8 Br 5.383450 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 1.627316 4 17 0 0.000000 0.000000 -1.627316 5 17 0 -1.835946 -2.629352 0.000000 6 17 0 1.835946 2.629352 0.000000 7 35 0 -1.974274 2.752321 0.000000 8 35 0 1.974274 -2.752321 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6238503 0.2263719 0.1891246 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 823.9610088644 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=37730512. 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 -- -101.59184-101.59182-101.53721-101.53721 -56.16347 Alpha occ. eigenvalues -- -56.16346 -9.52757 -9.52752 -9.47098 -9.47096 Alpha occ. eigenvalues -- -7.28555 -7.28553 -7.28467 -7.28466 -7.28124 Alpha occ. eigenvalues -- -7.28121 -7.23060 -7.23060 -7.22593 -7.22593 Alpha occ. eigenvalues -- -7.22572 -7.22571 -4.25131 -4.25130 -2.80530 Alpha occ. eigenvalues -- -2.80530 -2.80451 -2.80448 -2.80280 -2.80279 Alpha occ. eigenvalues -- -0.91069 -0.88778 -0.83727 -0.83553 -0.78032 Alpha occ. eigenvalues -- -0.77931 -0.51124 -0.50848 -0.46395 -0.43352 Alpha occ. eigenvalues -- -0.42998 -0.41238 -0.40893 -0.40143 -0.38860 Alpha occ. eigenvalues -- -0.37179 -0.35663 -0.35271 -0.34932 -0.34823 Alpha occ. eigenvalues -- -0.32584 -0.32054 -0.32037 -0.31846 Alpha virt. eigenvalues -- -0.06385 -0.04769 -0.03207 0.01409 0.01975 Alpha virt. eigenvalues -- 0.02805 0.03038 0.05052 0.08432 0.11544 Alpha virt. eigenvalues -- 0.13245 0.14619 0.15183 0.16961 0.18324 Alpha virt. eigenvalues -- 0.19613 0.27901 0.32944 0.33017 0.33246 Alpha virt. eigenvalues -- 0.33674 0.35195 0.37258 0.37423 0.37831 Alpha virt. eigenvalues -- 0.41233 0.43375 0.44136 0.47424 0.47874 Alpha virt. eigenvalues -- 0.49369 0.52520 0.53268 0.53314 0.53584 Alpha virt. eigenvalues -- 0.54343 0.55201 0.55380 0.58851 0.61792 Alpha virt. eigenvalues -- 0.61940 0.63474 0.63953 0.64568 0.64679 Alpha virt. eigenvalues -- 0.67043 0.68879 0.74323 0.79833 0.80541 Alpha virt. eigenvalues -- 0.81851 0.84457 0.84684 0.84806 0.85499 Alpha virt. eigenvalues -- 0.85653 0.86736 0.89813 0.95095 0.95467 Alpha virt. eigenvalues -- 0.96895 0.97991 1.05160 1.06567 1.09202 Alpha virt. eigenvalues -- 1.14466 1.25523 1.25844 19.29764 19.40992 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.291167 -0.044161 0.199175 0.199175 -0.004644 0.419883 2 Al -0.044161 11.291167 0.199175 0.199175 0.419883 -0.004644 3 Cl 0.199175 0.199175 16.883669 -0.050032 -0.018515 -0.018515 4 Cl 0.199175 0.199175 -0.050032 16.883669 -0.018515 -0.018515 5 Cl -0.004644 0.419883 -0.018515 -0.018515 16.823108 -0.000003 6 Cl 0.419883 -0.004644 -0.018515 -0.018515 -0.000003 16.823108 7 Br 0.448370 -0.001695 -0.017994 -0.017994 0.000002 -0.017334 8 Br -0.001695 0.448370 -0.017994 -0.017994 -0.017334 0.000002 7 8 1 Al 0.448370 -0.001695 2 Al -0.001695 0.448370 3 Cl -0.017994 -0.017994 4 Cl -0.017994 -0.017994 5 Cl 0.000002 -0.017334 6 Cl -0.017334 0.000002 7 Br 6.756427 -0.000003 8 Br -0.000003 6.756427 Mulliken charges: 1 1 Al 0.492731 2 Al 0.492731 3 Cl -0.158970 4 Cl -0.158970 5 Cl -0.183982 6 Cl -0.183982 7 Br -0.149780 8 Br -0.149780 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492731 2 Al 0.492731 3 Cl -0.158970 4 Cl -0.158970 5 Cl -0.183982 6 Cl -0.183982 7 Br -0.149780 8 Br -0.149780 Electronic spatial extent (au): = 2636.9090 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= -114.6716 YY= -116.8724 ZZ= -102.9040 XY= 0.5826 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1889 YY= -5.3897 ZZ= 8.5787 XY= 0.5826 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= -1362.4523 YYYY= -3095.7303 ZZZZ= -521.3775 XXXY= 130.7231 XXXZ= 0.0000 YYYX= 137.5992 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -757.5758 XXZZ= -322.2986 YYZZ= -572.4602 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 45.7097 N-N= 8.239610088644D+02 E-N=-7.231349702927D+03 KE= 2.329924542862D+03 Symmetry AG KE= 1.006872179692D+03 Symmetry BG KE= 1.577374430421D+02 Symmetry AU KE= 4.362805192223D+02 Symmetry BU KE= 7.290344009056D+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 0.000028975 -0.000029886 0.000000000 2 13 -0.000028975 0.000029886 0.000000000 3 17 0.000000000 0.000000000 -0.000022753 4 17 0.000000000 0.000000000 0.000022753 5 17 0.000009842 -0.000007727 0.000000000 6 17 -0.000009842 0.000007727 0.000000000 7 35 -0.000005610 0.000001325 0.000000000 8 35 0.000005610 -0.000001325 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029886 RMS 0.000014260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000029058 RMS 0.000012050 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 0.13519 Eigenvalues --- 0.13519 0.13590 0.13590 0.14732 0.14732 Eigenvalues --- 0.14881 0.15711 0.16103 0.16742 0.18102 Eigenvalues --- 0.25000 0.25734 0.25734 RFO step: Lambda=-2.57336256D-08 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00008049 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 1.46D-10 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34273 0.00000 0.00000 -0.00001 -0.00001 4.34272 R2 4.34273 0.00000 0.00000 -0.00001 -0.00001 4.34272 R3 3.95678 -0.00001 0.00000 -0.00004 -0.00004 3.95674 R4 4.29842 0.00000 0.00000 -0.00002 -0.00002 4.29841 R5 4.34273 0.00000 0.00000 -0.00001 -0.00001 4.34272 R6 4.34273 0.00000 0.00000 -0.00001 -0.00001 4.34272 R7 3.95678 -0.00001 0.00000 -0.00004 -0.00004 3.95674 R8 4.29842 0.00000 0.00000 -0.00002 -0.00002 4.29841 A1 1.57367 -0.00003 0.00000 -0.00013 -0.00013 1.57354 A2 1.91717 0.00000 0.00000 0.00002 0.00002 1.91718 A3 1.92909 0.00000 0.00000 -0.00003 -0.00003 1.92905 A4 1.91717 0.00000 0.00000 0.00002 0.00002 1.91718 A5 1.92909 0.00000 0.00000 -0.00003 -0.00003 1.92905 A6 2.12030 0.00001 0.00000 0.00010 0.00010 2.12041 A7 1.57367 -0.00003 0.00000 -0.00013 -0.00013 1.57354 A8 1.91717 0.00000 0.00000 0.00002 0.00002 1.91718 A9 1.92909 0.00000 0.00000 -0.00003 -0.00003 1.92905 A10 1.91717 0.00000 0.00000 0.00002 0.00002 1.91718 A11 1.92909 0.00000 0.00000 -0.00003 -0.00003 1.92905 A12 2.12030 0.00001 0.00000 0.00010 0.00010 2.12041 A13 1.56792 0.00003 0.00000 0.00013 0.00013 1.56806 A14 1.56792 0.00003 0.00000 0.00013 0.00013 1.56806 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.94116 0.00001 0.00000 0.00003 0.00003 -1.94113 D3 1.95577 -0.00001 0.00000 -0.00009 -0.00009 1.95567 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 1.94116 -0.00001 0.00000 -0.00003 -0.00003 1.94113 D6 -1.95577 0.00001 0.00000 0.00009 0.00009 -1.95567 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -1.94116 0.00001 0.00000 0.00003 0.00003 -1.94113 D9 1.95577 -0.00001 0.00000 -0.00009 -0.00009 1.95567 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.94116 -0.00001 0.00000 -0.00003 -0.00003 1.94113 D12 -1.95577 0.00001 0.00000 0.00009 0.00009 -1.95567 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000211 0.001800 YES RMS Displacement 0.000080 0.001200 YES Predicted change in Energy=-1.286645D-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(1,6) 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(2,5) 2.0938 -DE/DX = 0.0 ! ! R8 R(2,8) 2.2746 -DE/DX = 0.0 ! ! A1 A(3,1,4) 90.1647 -DE/DX = 0.0 ! ! A2 A(3,1,6) 109.8455 -DE/DX = 0.0 ! ! A3 A(3,1,7) 110.5286 -DE/DX = 0.0 ! ! A4 A(4,1,6) 109.8455 -DE/DX = 0.0 ! ! A5 A(4,1,7) 110.5286 -DE/DX = 0.0 ! ! A6 A(6,1,7) 121.4845 -DE/DX = 0.0 ! ! A7 A(3,2,4) 90.1647 -DE/DX = 0.0 ! ! A8 A(3,2,5) 109.8455 -DE/DX = 0.0 ! ! A9 A(3,2,8) 110.5286 -DE/DX = 0.0 ! ! A10 A(4,2,5) 109.8455 -DE/DX = 0.0 ! ! A11 A(4,2,8) 110.5286 -DE/DX = 0.0 ! ! A12 A(5,2,8) 121.4845 -DE/DX = 0.0 ! ! A13 A(1,3,2) 89.8353 -DE/DX = 0.0 ! ! A14 A(1,4,2) 89.8353 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) 0.0 -DE/DX = 0.0 ! ! D2 D(6,1,3,2) -111.2205 -DE/DX = 0.0 ! ! D3 D(7,1,3,2) 112.0571 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) 0.0 -DE/DX = 0.0 ! ! D5 D(6,1,4,2) 111.2205 -DE/DX = 0.0 ! ! D6 D(7,1,4,2) -112.0571 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! ! D8 D(5,2,3,1) -111.2205 -DE/DX = 0.0 ! ! D9 D(8,2,3,1) 112.0571 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) 0.0 -DE/DX = 0.0 ! ! D11 D(5,2,4,1) 111.2205 -DE/DX = 0.0 ! ! D12 D(8,2,4,1) -112.0571 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.503978 -0.609119 0.000000 2 13 0 -1.503978 0.609119 0.000000 3 17 0 0.000000 0.000000 1.627316 4 17 0 0.000000 0.000000 -1.627316 5 17 0 -1.747874 2.688704 0.000000 6 17 0 1.747874 -2.688704 0.000000 7 35 0 3.292155 0.796708 0.000000 8 35 0 -3.292155 -0.796708 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245289 0.000000 3 Cl 2.298071 2.298071 0.000000 4 Cl 2.298071 2.298071 3.254632 0.000000 5 Cl 4.631433 2.093838 3.596157 3.596157 0.000000 6 Cl 2.093838 4.631433 3.596157 3.596157 6.413794 7 Br 2.274627 4.799800 3.757817 3.757817 5.383450 8 Br 4.799800 2.274627 3.757817 3.757817 3.812204 6 7 8 6 Cl 0.000000 7 Br 3.812204 0.000000 8 Br 5.383450 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 1.627316 4 17 0 0.000000 0.000000 -1.627316 5 17 0 -1.835946 -2.629352 0.000000 6 17 0 1.835946 2.629352 0.000000 7 35 0 -1.974274 2.752321 0.000000 8 35 0 1.974274 -2.752321 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6238503 0.2263719 0.1891246 1|1| IMPERIAL COLLEGE-SKCH-135-011|FOpt|RB3LYP|Gen|Al2Br2Cl4|AV4217|16 -May-2019|0||# opt b3lyp/gen geom=connectivity gfinput pseudo=read||tr ans Br opt||0,1|Al,1.50397779,-0.60911867,0.|Al,-1.50397779,0.60911867 ,0.|Cl,0.,0.,1.62731587|Cl,0.,0.,-1.62731587|Cl,-1.74787368,2.68870358 ,0.|Cl,1.74787368,-2.68870358,0.|Br,3.29215516,0.79670828,0.|Br,-3.292 15516,-0.79670828,0.||Version=EM64W-G09RevD.01|State=1-AG|HF=-2352.416 2881|RMSD=4.475e-009|RMSF=1.426e-005|Dipole=0.,0.,0.|Quadrupole=-4.077 9829,-2.300038,6.3780209,0.2582362,0.,0.|PG=C02H [C2(Cl1.Cl1),SGH(Al2B r2Cl2)]||@ IBM COMPATIBILITY IS LIKE PREGNANCY. YOU ARE OR OR YOU ARE NOT. -- ADAM OSBORNE Job cpu time: 0 days 0 hours 0 minutes 20.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 16 18:05:05 2019.