Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5568. 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 09-May-2018 ****************************************** %chk=\\icnas3.cc.ic.ac.uk\fr216\Desktop\cartella\PROJECT_trans_la3.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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -1.49869 0.59732 0.00002 Al 1.49864 -0.59726 -0.00002 Cl -0.00003 -0.00005 1.63558 Cl 0.00008 0.00038 -1.63557 Cl -1.711 2.68347 0.00029 Br -3.24232 -0.79037 -0.0002 Cl 1.71066 -2.68343 -0.00028 Br 3.24248 0.79016 0.00019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2974 estimate D2E/DX2 ! ! R2 R(1,4) 2.2974 estimate D2E/DX2 ! ! R3 R(1,5) 2.0969 estimate D2E/DX2 ! ! R4 R(1,6) 2.2284 estimate D2E/DX2 ! ! R5 R(2,3) 2.2974 estimate D2E/DX2 ! ! R6 R(2,4) 2.2974 estimate D2E/DX2 ! ! R7 R(2,7) 2.0969 estimate D2E/DX2 ! ! R8 R(2,8) 2.2284 estimate D2E/DX2 ! ! A1 A(3,1,4) 90.7854 estimate D2E/DX2 ! ! A2 A(3,1,5) 108.9441 estimate D2E/DX2 ! ! A3 A(3,1,6) 110.3999 estimate D2E/DX2 ! ! A4 A(4,1,5) 108.9442 estimate D2E/DX2 ! ! A5 A(4,1,6) 110.4006 estimate D2E/DX2 ! ! A6 A(5,1,6) 122.704 estimate D2E/DX2 ! ! A7 A(3,2,4) 90.7852 estimate D2E/DX2 ! ! A8 A(3,2,7) 108.9455 estimate D2E/DX2 ! ! A9 A(3,2,8) 110.3999 estimate D2E/DX2 ! ! A10 A(4,2,7) 108.9458 estimate D2E/DX2 ! ! A11 A(4,2,8) 110.3986 estimate D2E/DX2 ! ! A12 A(7,2,8) 122.7033 estimate D2E/DX2 ! ! A13 A(1,3,2) 89.2147 estimate D2E/DX2 ! ! A14 A(1,4,2) 89.2147 estimate D2E/DX2 ! ! D1 D(4,1,3,2) -0.0072 estimate D2E/DX2 ! ! D2 D(5,1,3,2) -110.3708 estimate D2E/DX2 ! ! D3 D(6,1,3,2) 112.1432 estimate D2E/DX2 ! ! D4 D(3,1,4,2) 0.0072 estimate D2E/DX2 ! ! D5 D(5,1,4,2) 110.3707 estimate D2E/DX2 ! ! D6 D(6,1,4,2) -112.1426 estimate D2E/DX2 ! ! D7 D(4,2,3,1) 0.0072 estimate D2E/DX2 ! ! D8 D(7,2,3,1) -110.3581 estimate D2E/DX2 ! ! D9 D(8,2,3,1) 112.1555 estimate D2E/DX2 ! ! D10 D(3,2,4,1) -0.0072 estimate D2E/DX2 ! ! D11 D(7,2,4,1) 110.3579 estimate D2E/DX2 ! ! D12 D(8,2,4,1) -112.1567 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 -1.498694 0.597322 0.000024 2 13 0 1.498643 -0.597261 -0.000019 3 17 0 -0.000026 -0.000048 1.635575 4 17 0 0.000076 0.000380 -1.635571 5 17 0 -1.711003 2.683465 0.000290 6 35 0 -3.242319 -0.790367 -0.000197 7 17 0 1.710657 -2.683426 -0.000277 8 35 0 3.242482 0.790164 0.000187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.226617 0.000000 3 Cl 2.297365 2.297355 0.000000 4 Cl 2.297351 2.297370 3.271146 0.000000 5 Cl 2.096919 4.589661 3.578106 3.578097 0.000000 6 Br 2.228432 4.744893 3.716560 3.716565 3.796372 7 Cl 4.589471 2.096911 3.578123 3.578140 6.364847 8 Br 4.745096 2.228435 3.716556 3.716539 5.302981 6 7 8 6 Br 0.000000 7 Cl 5.302419 0.000000 8 Br 6.674633 3.796356 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.498694 0.597322 0.000024 2 13 0 1.498643 -0.597261 -0.000019 3 17 0 -0.000026 -0.000048 1.635575 4 17 0 0.000076 0.000380 -1.635571 5 17 0 -1.711003 2.683465 0.000290 6 35 0 -3.242319 -0.790367 -0.000197 7 17 0 1.710657 -2.683426 -0.000277 8 35 0 3.242482 0.790164 0.000187 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6257580 0.2325444 0.1938766 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 7 17 No pseudopotential on this center. 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 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 0.2518010000D+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 **** 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 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 827.6890427502 Hartrees. Warning! Br atom 6 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= 8 SFac= 1.00D+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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4243. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.36D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. 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) = -2352.41510472 A.U. after 12 cycles NFock= 12 Conv=0.52D-08 -V/T= 2.0096 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.58911-101.58909-101.53476-101.53476 -56.15953 Alpha occ. eigenvalues -- -56.15951 -9.52488 -9.52482 -9.46851 -9.46849 Alpha occ. eigenvalues -- -7.28278 -7.28276 -7.28204 -7.28203 -7.27853 Alpha occ. eigenvalues -- -7.27850 -7.22811 -7.22811 -7.22347 -7.22347 Alpha occ. eigenvalues -- -7.22328 -7.22327 -4.24827 -4.24826 -2.80213 Alpha occ. eigenvalues -- -2.80213 -2.80151 -2.80148 -2.79977 -2.79976 Alpha occ. eigenvalues -- -0.90819 -0.88558 -0.83492 -0.83303 -0.78602 Alpha occ. eigenvalues -- -0.78487 -0.50872 -0.50707 -0.46189 -0.43217 Alpha occ. eigenvalues -- -0.42850 -0.41141 -0.40725 -0.39972 -0.39084 Alpha occ. eigenvalues -- -0.37294 -0.35458 -0.35165 -0.34805 -0.34566 Alpha occ. eigenvalues -- -0.32962 -0.32358 -0.32349 -0.32130 Alpha virt. eigenvalues -- -0.05785 -0.04149 -0.02831 0.01550 0.02025 Alpha virt. eigenvalues -- 0.03118 0.03442 0.05761 0.08527 0.11535 Alpha virt. eigenvalues -- 0.13471 0.14708 0.15366 0.17051 0.18526 Alpha virt. eigenvalues -- 0.19891 0.27942 0.33023 0.33271 0.33376 Alpha virt. eigenvalues -- 0.33877 0.34923 0.36523 0.37555 0.38048 Alpha virt. eigenvalues -- 0.40743 0.43645 0.43839 0.47503 0.47792 Alpha virt. eigenvalues -- 0.49775 0.52429 0.53271 0.53657 0.53949 Alpha virt. eigenvalues -- 0.54311 0.55452 0.55670 0.58785 0.62069 Alpha virt. eigenvalues -- 0.62270 0.63995 0.64405 0.65399 0.65436 Alpha virt. eigenvalues -- 0.67842 0.69360 0.74809 0.79950 0.80808 Alpha virt. eigenvalues -- 0.82017 0.84642 0.84913 0.85019 0.85737 Alpha virt. eigenvalues -- 0.85922 0.86902 0.90162 0.95223 0.95670 Alpha virt. eigenvalues -- 0.97248 0.98207 1.05328 1.06951 1.09435 Alpha virt. eigenvalues -- 1.14678 1.25676 1.25981 19.35222 19.46262 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.293407 -0.044467 0.200098 0.200103 0.419728 0.462851 2 Al -0.044467 11.293408 0.200101 0.200096 -0.004554 -0.000825 3 Cl 0.200098 0.200101 16.885178 -0.048457 -0.019550 -0.019279 4 Cl 0.200103 0.200096 -0.048457 16.885179 -0.019550 -0.019278 5 Cl 0.419728 -0.004554 -0.019550 -0.019550 16.831274 -0.017248 6 Br 0.462851 -0.000825 -0.019279 -0.019278 -0.017248 6.718090 7 Cl -0.004554 0.419728 -0.019549 -0.019548 -0.000003 -0.000003 8 Br -0.000827 0.462854 -0.019279 -0.019280 -0.000003 -0.000004 7 8 1 Al -0.004554 -0.000827 2 Al 0.419728 0.462854 3 Cl -0.019549 -0.019279 4 Cl -0.019548 -0.019280 5 Cl -0.000003 -0.000003 6 Br -0.000003 -0.000004 7 Cl 16.831264 -0.017248 8 Br -0.017248 6.718093 Mulliken charges: 1 1 Al 0.473661 2 Al 0.473659 3 Cl -0.159264 4 Cl -0.159264 5 Cl -0.190095 6 Br -0.124304 7 Cl -0.190087 8 Br -0.124306 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.473661 2 Al 0.473659 3 Cl -0.159264 4 Cl -0.159264 5 Cl -0.190095 6 Br -0.124304 7 Cl -0.190087 8 Br -0.124306 Electronic spatial extent (au): = 2600.3588 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.0717 YY= -114.8033 ZZ= -102.8718 XY= 0.9590 XZ= -0.0002 YZ= -0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1561 YY= -3.8877 ZZ= 8.0438 XY= 0.9590 XZ= -0.0002 YZ= -0.0015 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0045 YYY= -0.0086 ZZZ= -0.0003 XYY= 0.0037 XXY= -0.0037 XXZ= -0.0001 XZZ= 0.0019 YZZ= -0.0020 YYZ= -0.0002 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2939.3828 YYYY= -1429.5024 ZZZZ= -525.2321 XXXY= 194.4915 XXXZ= -0.0135 YYYX= 216.0921 YYYZ= -0.0482 ZZZX= -0.0134 ZZZY= -0.0498 XXYY= -727.0581 XXZZ= -553.9672 YYZZ= -325.2821 XXYZ= -0.0187 YYXZ= 0.0017 ZZXY= 53.5893 N-N= 8.276890427502D+02 E-N=-7.239040903183D+03 KE= 2.330000605119D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4243. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 0.009519829 0.008737156 0.000001991 2 13 -0.009520017 -0.008729991 -0.000002224 3 17 -0.000000452 -0.000000995 -0.000384402 4 17 0.000000499 -0.000002091 0.000384588 5 17 -0.000581665 -0.000373117 0.000000023 6 35 -0.010557399 -0.007680863 -0.000001346 7 17 0.000580904 0.000371037 -0.000000071 8 35 0.010558300 0.007678864 0.000001439 ------------------------------------------------------------------- Cartesian Forces: Max 0.010558300 RMS 0.005307047 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013044829 RMS 0.003240209 Search for a local minimum. Step number 1 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.10108 0.12744 0.12744 0.13582 Eigenvalues --- 0.13582 0.13731 0.13731 0.14758 0.14758 Eigenvalues --- 0.14924 0.15717 0.16159 0.16721 0.18103 Eigenvalues --- 0.25000 0.25497 0.25498 RFO step: Lambda=-2.68611553D-03 EMin= 2.30000034D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02583587 RMS(Int)= 0.00005723 Iteration 2 RMS(Cart)= 0.00010360 RMS(Int)= 0.00000276 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000276 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34139 0.00048 0.00000 0.00319 0.00319 4.34458 R2 4.34136 0.00048 0.00000 0.00320 0.00320 4.34456 R3 3.96260 -0.00031 0.00000 -0.00122 -0.00122 3.96139 R4 4.21113 0.01304 0.00000 0.10025 0.10025 4.31137 R5 4.34137 0.00048 0.00000 0.00319 0.00319 4.34457 R6 4.34140 0.00048 0.00000 0.00319 0.00319 4.34459 R7 3.96259 -0.00031 0.00000 -0.00121 -0.00121 3.96138 R8 4.21113 0.01304 0.00000 0.10024 0.10024 4.31137 A1 1.58450 -0.00149 0.00000 -0.00550 -0.00550 1.57901 A2 1.90143 0.00066 0.00000 0.00298 0.00299 1.90442 A3 1.92684 0.00065 0.00000 0.00276 0.00277 1.92961 A4 1.90144 0.00066 0.00000 0.00298 0.00299 1.90442 A5 1.92685 0.00065 0.00000 0.00276 0.00276 1.92962 A6 2.14159 -0.00118 0.00000 -0.00573 -0.00573 2.13586 A7 1.58450 -0.00149 0.00000 -0.00550 -0.00550 1.57900 A8 1.90146 0.00066 0.00000 0.00297 0.00298 1.90444 A9 1.92684 0.00065 0.00000 0.00277 0.00277 1.92961 A10 1.90146 0.00066 0.00000 0.00297 0.00298 1.90444 A11 1.92682 0.00065 0.00000 0.00277 0.00278 1.92960 A12 2.14158 -0.00118 0.00000 -0.00573 -0.00573 2.13585 A13 1.55709 0.00149 0.00000 0.00550 0.00550 1.56259 A14 1.55709 0.00149 0.00000 0.00550 0.00550 1.56259 D1 -0.00013 0.00000 0.00000 0.00006 0.00006 -0.00007 D2 -1.92633 -0.00025 0.00000 -0.00151 -0.00150 -1.92784 D3 1.95727 0.00021 0.00000 0.00126 0.00126 1.95852 D4 0.00013 0.00000 0.00000 -0.00006 -0.00006 0.00007 D5 1.92633 0.00025 0.00000 0.00151 0.00150 1.92783 D6 -1.95726 -0.00021 0.00000 -0.00126 -0.00126 -1.95851 D7 0.00013 0.00000 0.00000 -0.00006 -0.00006 0.00007 D8 -1.92611 -0.00025 0.00000 -0.00161 -0.00160 -1.92772 D9 1.95748 0.00021 0.00000 0.00116 0.00115 1.95863 D10 -0.00013 0.00000 0.00000 0.00006 0.00006 -0.00007 D11 1.92611 0.00025 0.00000 0.00161 0.00161 1.92772 D12 -1.95750 -0.00021 0.00000 -0.00115 -0.00115 -1.95865 Item Value Threshold Converged? Maximum Force 0.013045 0.000450 NO RMS Force 0.003240 0.000300 NO Maximum Displacement 0.100383 0.001800 NO RMS Displacement 0.025877 0.001200 NO Predicted change in Energy=-1.370459D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.502103 0.604087 0.000025 2 13 0 1.502053 -0.604026 -0.000022 3 17 0 -0.000048 -0.000108 1.632334 4 17 0 0.000054 0.000314 -1.632330 5 17 0 -1.714212 2.689603 0.000290 6 35 0 -3.295439 -0.806266 -0.000199 7 17 0 1.714006 -2.689554 -0.000280 8 35 0 3.295506 0.806181 0.000194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.237977 0.000000 3 Cl 2.299054 2.299045 0.000000 4 Cl 2.299044 2.299057 3.264664 0.000000 5 Cl 2.096275 4.603516 3.582801 3.582797 0.000000 6 Br 2.281480 4.801753 3.764924 3.764930 3.836845 7 Cl 4.603415 2.096271 3.582810 3.582822 6.378715 8 Br 4.801864 2.281481 3.764925 3.764912 5.352061 6 7 8 6 Br 0.000000 7 Cl 5.351758 0.000000 8 Br 6.785318 3.836835 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.496513 0.617767 0.000025 2 13 0 1.496484 -0.617733 -0.000022 3 17 0 -0.000039 -0.000121 1.632333 4 17 0 0.000067 0.000300 -1.632331 5 17 0 -1.689566 2.705134 0.000290 6 35 0 -3.302655 -0.776148 -0.000200 7 17 0 1.689381 -2.705109 -0.000280 8 35 0 3.302742 0.776036 0.000193 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6216799 0.2266938 0.1893109 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 824.3916955639 Hartrees. Warning! Br atom 6 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= 8 SFac= 1.00D+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. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.52D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\fr216\Desktop\cartella\PROJECT_trans_la3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999990 0.000000 0.000000 0.004393 Ang= -0.50 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. 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) = -2352.41621362 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 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 -0.000771517 -0.000009129 0.000000521 2 13 0.000772137 0.000011954 -0.000000677 3 17 -0.000000325 -0.000000467 -0.000638462 4 17 0.000000327 -0.000001313 0.000638572 5 17 -0.000647817 -0.000778355 -0.000000084 6 35 0.001416796 0.001432173 0.000000124 7 17 0.000647401 0.000777307 0.000000026 8 35 -0.001417002 -0.001432170 -0.000000020 ------------------------------------------------------------------- Cartesian Forces: Max 0.001432173 RMS 0.000712196 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001997965 RMS 0.000686891 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 DE= -1.11D-03 DEPred=-1.37D-03 R= 8.09D-01 TightC=F SS= 1.41D+00 RLast= 1.43D-01 DXNew= 5.0454D-01 4.2859D-01 Trust test= 8.09D-01 RLast= 1.43D-01 DXMaxT set to 4.29D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.10039 0.12744 0.13521 0.13522 Eigenvalues --- 0.13670 0.13670 0.14471 0.14758 0.14846 Eigenvalues --- 0.14917 0.15725 0.16692 0.16753 0.18113 Eigenvalues --- 0.24749 0.25498 0.25548 RFO step: Lambda=-4.40070507D-05 EMin= 2.30000008D-03 Quartic linear search produced a step of -0.13057. Iteration 1 RMS(Cart)= 0.00600142 RMS(Int)= 0.00000943 Iteration 2 RMS(Cart)= 0.00001059 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34458 -0.00014 -0.00042 -0.00039 -0.00081 4.34377 R2 4.34456 -0.00014 -0.00042 -0.00039 -0.00081 4.34376 R3 3.96139 -0.00071 0.00016 -0.00259 -0.00243 3.95895 R4 4.31137 -0.00200 -0.01309 0.00003 -0.01305 4.29832 R5 4.34457 -0.00014 -0.00042 -0.00039 -0.00081 4.34376 R6 4.34459 -0.00014 -0.00042 -0.00040 -0.00081 4.34378 R7 3.96138 -0.00071 0.00016 -0.00259 -0.00243 3.95895 R8 4.31137 -0.00200 -0.01309 0.00003 -0.01306 4.29832 A1 1.57901 -0.00061 0.00072 -0.00252 -0.00180 1.57721 A2 1.90442 0.00070 -0.00039 0.00457 0.00417 1.90859 A3 1.92961 0.00015 -0.00036 -0.00017 -0.00053 1.92908 A4 1.90442 0.00070 -0.00039 0.00457 0.00417 1.90860 A5 1.92962 0.00015 -0.00036 -0.00017 -0.00053 1.92908 A6 2.13586 -0.00096 0.00075 -0.00526 -0.00451 2.13135 A7 1.57900 -0.00061 0.00072 -0.00252 -0.00180 1.57720 A8 1.90444 0.00070 -0.00039 0.00456 0.00417 1.90861 A9 1.92961 0.00015 -0.00036 -0.00017 -0.00053 1.92908 A10 1.90444 0.00070 -0.00039 0.00456 0.00417 1.90861 A11 1.92960 0.00015 -0.00036 -0.00016 -0.00053 1.92907 A12 2.13585 -0.00096 0.00075 -0.00526 -0.00451 2.13134 A13 1.56259 0.00061 -0.00072 0.00252 0.00180 1.56439 A14 1.56259 0.00061 -0.00072 0.00252 0.00180 1.56439 D1 -0.00007 0.00000 -0.00001 0.00003 0.00003 -0.00004 D2 -1.92784 -0.00062 0.00020 -0.00453 -0.00434 -1.93217 D3 1.95852 -0.00006 -0.00016 -0.00121 -0.00137 1.95716 D4 0.00007 0.00000 0.00001 -0.00003 -0.00003 0.00004 D5 1.92783 0.00062 -0.00020 0.00453 0.00433 1.93217 D6 -1.95851 0.00006 0.00016 0.00120 0.00137 -1.95715 D7 0.00007 0.00000 0.00001 -0.00003 -0.00003 0.00004 D8 -1.92772 -0.00062 0.00021 -0.00459 -0.00438 -1.93210 D9 1.95863 -0.00006 -0.00015 -0.00127 -0.00142 1.95722 D10 -0.00007 0.00000 -0.00001 0.00003 0.00003 -0.00004 D11 1.92772 0.00062 -0.00021 0.00459 0.00438 1.93210 D12 -1.95865 0.00006 0.00015 0.00127 0.00142 -1.95723 Item Value Threshold Converged? Maximum Force 0.001998 0.000450 NO RMS Force 0.000687 0.000300 NO Maximum Displacement 0.017280 0.001800 NO RMS Displacement 0.005997 0.001200 NO Predicted change in Energy=-4.370342D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.502279 0.606767 0.000027 2 13 0 1.502231 -0.606708 -0.000023 3 17 0 -0.000059 -0.000136 1.630572 4 17 0 0.000043 0.000282 -1.630569 5 17 0 -1.723291 2.690063 0.000290 6 35 0 -3.290434 -0.798999 -0.000198 7 17 0 1.723151 -2.690012 -0.000281 8 35 0 3.290455 0.798972 0.000195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.240309 0.000000 3 Cl 2.298625 2.298618 0.000000 4 Cl 2.298617 2.298627 3.261142 0.000000 5 Cl 2.094987 4.612233 3.586715 3.586712 0.000000 6 Br 2.274572 4.796521 3.758213 3.758218 3.824852 7 Cl 4.612174 2.094984 3.586720 3.586728 6.389301 8 Br 4.796587 2.274573 3.758215 3.758205 5.358533 6 7 8 6 Br 0.000000 7 Cl 5.358354 0.000000 8 Br 6.772120 3.824846 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.499571 0.613374 0.000026 2 13 0 1.499553 -0.613353 -0.000024 3 17 0 -0.000044 -0.000155 1.630572 4 17 0 0.000060 0.000262 -1.630570 5 17 0 -1.711383 2.697625 0.000289 6 35 0 -3.293914 -0.784485 -0.000199 7 17 0 1.711274 -2.697612 -0.000282 8 35 0 3.293965 0.784419 0.000194 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6228177 0.2270821 0.1896301 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 824.5579988368 Hartrees. Warning! Br atom 6 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= 8 SFac= 1.00D+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. 1 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= 5.54D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\fr216\Desktop\cartella\PROJECT_trans_la3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.002080 Ang= -0.24 deg. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41627332 A.U. after 8 cycles NFock= 8 Conv=0.22D-08 -V/T= 2.0097 1 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=0 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 0.000355336 0.000508517 0.000000540 2 13 -0.000354930 -0.000506805 -0.000000624 3 17 -0.000000268 -0.000000231 -0.000363065 4 17 0.000000231 -0.000000825 0.000363130 5 17 -0.000442190 -0.000331269 -0.000000040 6 35 -0.000016191 0.000240937 -0.000000061 7 17 0.000441898 0.000330689 -0.000000007 8 35 0.000016114 -0.000241012 0.000000128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000508517 RMS 0.000270641 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000666659 RMS 0.000313724 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -5.97D-05 DEPred=-4.37D-05 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 2.37D-02 DXNew= 7.2080D-01 7.1212D-02 Trust test= 1.37D+00 RLast= 2.37D-02 DXMaxT set to 4.29D-01 ITU= 1 1 0 Eigenvalues --- 0.00230 0.07526 0.12744 0.13322 0.13520 Eigenvalues --- 0.13520 0.13640 0.13641 0.14741 0.14758 Eigenvalues --- 0.14912 0.15728 0.16596 0.16753 0.18112 Eigenvalues --- 0.21936 0.25498 0.25640 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 RFO step: Lambda=-1.03321040D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.44568 -0.44568 Iteration 1 RMS(Cart)= 0.00647243 RMS(Int)= 0.00001427 Iteration 2 RMS(Cart)= 0.00001608 RMS(Int)= 0.00000138 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34377 -0.00004 -0.00036 -0.00016 -0.00052 4.34325 R2 4.34376 -0.00004 -0.00036 -0.00015 -0.00051 4.34324 R3 3.95895 -0.00028 -0.00108 -0.00110 -0.00218 3.95677 R4 4.29832 -0.00013 -0.00582 0.00317 -0.00264 4.29567 R5 4.34376 -0.00004 -0.00036 -0.00015 -0.00051 4.34324 R6 4.34378 -0.00004 -0.00036 -0.00016 -0.00052 4.34325 R7 3.95895 -0.00028 -0.00108 -0.00109 -0.00218 3.95677 R8 4.29832 -0.00013 -0.00582 0.00317 -0.00265 4.29567 A1 1.57721 -0.00043 -0.00080 -0.00176 -0.00256 1.57465 A2 1.90859 0.00046 0.00186 0.00354 0.00540 1.91399 A3 1.92908 0.00014 -0.00024 -0.00002 -0.00026 1.92882 A4 1.90860 0.00046 0.00186 0.00354 0.00540 1.91400 A5 1.92908 0.00014 -0.00024 -0.00002 -0.00026 1.92882 A6 2.13135 -0.00067 -0.00201 -0.00436 -0.00636 2.12498 A7 1.57720 -0.00043 -0.00080 -0.00175 -0.00256 1.57465 A8 1.90861 0.00046 0.00186 0.00353 0.00539 1.91400 A9 1.92908 0.00014 -0.00024 -0.00002 -0.00026 1.92882 A10 1.90861 0.00046 0.00186 0.00353 0.00539 1.91400 A11 1.92907 0.00014 -0.00024 -0.00002 -0.00025 1.92882 A12 2.13134 -0.00067 -0.00201 -0.00435 -0.00636 2.12498 A13 1.56439 0.00043 0.00080 0.00175 0.00256 1.56695 A14 1.56439 0.00043 0.00080 0.00175 0.00256 1.56695 D1 -0.00004 0.00000 0.00001 0.00003 0.00005 0.00001 D2 -1.93217 -0.00039 -0.00193 -0.00358 -0.00551 -1.93769 D3 1.95716 0.00000 -0.00061 -0.00071 -0.00132 1.95584 D4 0.00004 0.00000 -0.00001 -0.00003 -0.00005 -0.00001 D5 1.93217 0.00039 0.00193 0.00358 0.00551 1.93768 D6 -1.95715 0.00000 0.00061 0.00071 0.00131 -1.95583 D7 0.00004 0.00000 -0.00001 -0.00003 -0.00005 -0.00001 D8 -1.93210 -0.00039 -0.00195 -0.00364 -0.00560 -1.93770 D9 1.95722 0.00000 -0.00063 -0.00077 -0.00140 1.95582 D10 -0.00004 0.00000 0.00001 0.00003 0.00005 0.00001 D11 1.93210 0.00039 0.00195 0.00364 0.00560 1.93770 D12 -1.95723 0.00000 0.00063 0.00077 0.00140 -1.95583 Item Value Threshold Converged? Maximum Force 0.000667 0.000450 NO RMS Force 0.000314 0.000300 NO Maximum Displacement 0.021743 0.001800 NO RMS Displacement 0.006464 0.001200 NO Predicted change in Energy=-1.664776D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.502723 0.610705 0.000029 2 13 0 1.502676 -0.610650 -0.000026 3 17 0 -0.000077 -0.000186 1.628305 4 17 0 0.000024 0.000228 -1.628302 5 17 0 -1.734679 2.691649 0.000289 6 35 0 -3.291248 -0.792323 -0.000197 7 17 0 1.734657 -2.691591 -0.000283 8 35 0 3.291187 0.792397 0.000197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.244091 0.000000 3 Cl 2.298351 2.298345 0.000000 4 Cl 2.298345 2.298351 3.256607 0.000000 5 Cl 2.093832 4.624462 3.592389 3.592388 0.000000 6 Br 2.273172 4.797365 3.756502 3.756506 3.815884 7 Cl 4.624477 2.093832 3.592389 3.592392 6.404339 8 Br 4.797352 2.273172 3.756506 3.756500 5.372755 6 7 8 6 Br 0.000000 7 Cl 5.372796 0.000000 8 Br 6.770509 3.815882 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.502757 0.610530 0.000028 2 13 0 1.502759 -0.610536 -0.000027 3 17 0 -0.000052 -0.000216 1.628304 4 17 0 0.000049 0.000197 -1.628303 5 17 0 -1.734913 2.691452 0.000288 6 35 0 -3.291147 -0.792670 -0.000198 7 17 0 1.734940 -2.691455 -0.000284 8 35 0 3.291135 0.792682 0.000196 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6235824 0.2267973 0.1894287 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 824.2857285082 Hartrees. Warning! Br atom 6 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= 8 SFac= 1.00D+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. 1 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= 5.59D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\fr216\Desktop\cartella\PROJECT_trans_la3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.001943 Ang= -0.22 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. 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) = -2352.41629432 A.U. after 8 cycles NFock= 8 Conv=0.99D-08 -V/T= 2.0097 1 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=0 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 0.000465537 0.000256575 0.000000371 2 13 -0.000465409 -0.000256460 -0.000000377 3 17 -0.000000151 0.000000109 -0.000100651 4 17 0.000000146 -0.000000165 0.000100660 5 17 -0.000182970 0.000011727 -0.000000004 6 35 -0.000315813 -0.000127518 -0.000000097 7 17 0.000182872 -0.000011767 -0.000000025 8 35 0.000315788 0.000127499 0.000000122 ------------------------------------------------------------------- Cartesian Forces: Max 0.000465537 RMS 0.000191960 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000328824 RMS 0.000138062 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -2.10D-05 DEPred=-1.66D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 1.95D-02 DXNew= 7.2080D-01 5.8424D-02 Trust test= 1.26D+00 RLast= 1.95D-02 DXMaxT set to 4.29D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.05258 0.12744 0.12926 0.13514 Eigenvalues --- 0.13514 0.13602 0.13602 0.14740 0.14758 Eigenvalues --- 0.14905 0.15171 0.15733 0.16752 0.18111 Eigenvalues --- 0.21328 0.25498 0.25911 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 RFO step: Lambda=-2.22178574D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.87402 -1.26665 0.39263 Iteration 1 RMS(Cart)= 0.00380609 RMS(Int)= 0.00000500 Iteration 2 RMS(Cart)= 0.00000527 RMS(Int)= 0.00000040 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34325 -0.00001 -0.00014 -0.00012 -0.00025 4.34300 R2 4.34324 -0.00001 -0.00013 -0.00011 -0.00025 4.34300 R3 3.95677 0.00003 -0.00095 0.00052 -0.00043 3.95634 R4 4.29567 0.00033 0.00281 -0.00003 0.00278 4.29846 R5 4.34324 -0.00001 -0.00013 -0.00011 -0.00025 4.34300 R6 4.34325 -0.00001 -0.00014 -0.00012 -0.00025 4.34300 R7 3.95677 0.00003 -0.00095 0.00052 -0.00043 3.95634 R8 4.29567 0.00033 0.00281 -0.00003 0.00278 4.29846 A1 1.57465 -0.00013 -0.00153 0.00027 -0.00126 1.57338 A2 1.91399 0.00016 0.00308 0.00010 0.00318 1.91718 A3 1.92882 0.00006 -0.00002 0.00002 0.00000 1.92882 A4 1.91400 0.00016 0.00308 0.00010 0.00318 1.91718 A5 1.92882 0.00006 -0.00002 0.00002 0.00000 1.92882 A6 2.12498 -0.00027 -0.00379 -0.00034 -0.00413 2.12085 A7 1.57465 -0.00013 -0.00153 0.00027 -0.00126 1.57339 A8 1.91400 0.00016 0.00308 0.00011 0.00318 1.91718 A9 1.92882 0.00006 -0.00002 0.00002 0.00000 1.92883 A10 1.91400 0.00016 0.00307 0.00011 0.00318 1.91718 A11 1.92882 0.00006 -0.00001 0.00002 0.00001 1.92882 A12 2.12498 -0.00027 -0.00379 -0.00034 -0.00413 2.12085 A13 1.56695 0.00013 0.00153 -0.00027 0.00126 1.56821 A14 1.56695 0.00013 0.00153 -0.00027 0.00126 1.56821 D1 0.00001 0.00000 0.00003 -0.00004 -0.00001 0.00000 D2 -1.93769 -0.00015 -0.00312 -0.00026 -0.00338 -1.94107 D3 1.95584 0.00002 -0.00061 0.00010 -0.00051 1.95533 D4 -0.00001 0.00000 -0.00003 0.00004 0.00001 0.00000 D5 1.93768 0.00015 0.00312 0.00027 0.00338 1.94107 D6 -1.95583 -0.00002 0.00061 -0.00010 0.00051 -1.95532 D7 -0.00001 0.00000 -0.00003 0.00004 0.00001 0.00000 D8 -1.93770 -0.00015 -0.00317 -0.00020 -0.00337 -1.94107 D9 1.95582 0.00002 -0.00067 0.00017 -0.00050 1.95532 D10 0.00001 0.00000 0.00003 -0.00004 -0.00001 0.00000 D11 1.93770 0.00015 0.00317 0.00020 0.00337 1.94107 D12 -1.95583 -0.00002 0.00067 -0.00017 0.00050 -1.95533 Item Value Threshold Converged? Maximum Force 0.000329 0.000450 YES RMS Force 0.000138 0.000300 YES Maximum Displacement 0.012619 0.001800 NO RMS Displacement 0.003804 0.001200 NO Predicted change in Energy=-4.034141D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.502790 0.613015 0.000031 2 13 0 1.502745 -0.612957 -0.000028 3 17 0 -0.000073 -0.000177 1.627188 4 17 0 0.000027 0.000233 -1.627185 5 17 0 -1.741357 2.692982 0.000288 6 35 0 -3.293794 -0.789239 -0.000197 7 17 0 1.741311 -2.692925 -0.000284 8 35 0 3.293749 0.789297 0.000199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245959 0.000000 3 Cl 2.298218 2.298215 0.000000 4 Cl 2.298215 2.298217 3.254372 0.000000 5 Cl 2.093604 4.631785 3.596106 3.596107 0.000000 6 Br 2.274646 4.799777 3.757606 3.757608 3.812601 7 Cl 4.631785 2.093604 3.596105 3.596105 6.413811 8 Br 4.799777 2.274646 3.757608 3.757606 5.382965 6 7 8 6 Br 0.000000 7 Cl 5.382964 0.000000 8 Br 6.774031 3.812601 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.504156 0.609572 0.000029 2 13 0 1.504156 -0.609571 -0.000029 3 17 0 -0.000049 -0.000206 1.627186 4 17 0 0.000049 0.000204 -1.627186 5 17 0 -1.747446 2.688992 0.000286 6 35 0 -3.291970 -0.796746 -0.000198 7 17 0 1.747445 -2.688992 -0.000286 8 35 0 3.291971 0.796747 0.000197 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6237595 0.2264020 0.1891331 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.9596307814 Hartrees. Warning! Br atom 6 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= 8 SFac= 1.00D+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. 1 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= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas3.cc.ic.ac.uk\fr216\Desktop\cartella\PROJECT_trans_la3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000919 Ang= -0.11 deg. Keep R1 ints in memory in canonical form, NReq=31230353. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41629855 A.U. after 7 cycles NFock= 7 Conv=0.58D-08 -V/T= 2.0097 1 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=0 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 0.000061066 -0.000074980 0.000000173 2 13 -0.000061049 0.000074722 -0.000000155 3 17 -0.000000106 0.000000090 0.000001832 4 17 0.000000062 0.000000014 -0.000001844 5 17 -0.000014603 0.000049785 0.000000010 6 35 -0.000005341 0.000016288 -0.000000041 7 17 0.000014626 -0.000049658 -0.000000020 8 35 0.000005345 -0.000016262 0.000000044 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074980 RMS 0.000032033 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049375 RMS 0.000018829 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -4.24D-06 DEPred=-4.03D-06 R= 1.05D+00 TightC=F SS= 1.41D+00 RLast= 1.20D-02 DXNew= 7.2080D-01 3.5961D-02 Trust test= 1.05D+00 RLast= 1.20D-02 DXMaxT set to 4.29D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.05055 0.12560 0.12744 0.13515 Eigenvalues --- 0.13515 0.13584 0.13584 0.14358 0.14758 Eigenvalues --- 0.14834 0.14899 0.15735 0.16748 0.18109 Eigenvalues --- 0.22035 0.25498 0.25761 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 RFO step: Lambda=-2.70822108D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.73919 -1.38179 0.93727 -0.29467 Iteration 1 RMS(Cart)= 0.00018433 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34300 -0.00001 -0.00009 -0.00008 -0.00017 4.34283 R2 4.34300 -0.00001 -0.00009 -0.00008 -0.00017 4.34283 R3 3.95634 0.00005 0.00037 -0.00005 0.00031 3.95665 R4 4.29846 0.00000 -0.00009 0.00001 -0.00008 4.29838 R5 4.34300 -0.00001 -0.00009 -0.00008 -0.00017 4.34283 R6 4.34300 -0.00001 -0.00009 -0.00008 -0.00017 4.34283 R7 3.95634 0.00005 0.00037 -0.00005 0.00031 3.95665 R8 4.29846 0.00000 -0.00009 0.00001 -0.00008 4.29838 A1 1.57338 0.00003 0.00018 0.00004 0.00022 1.57361 A2 1.91718 0.00000 0.00011 -0.00002 0.00009 1.91727 A3 1.92882 0.00000 0.00001 0.00005 0.00006 1.92888 A4 1.91718 0.00000 0.00011 -0.00002 0.00009 1.91727 A5 1.92882 0.00000 0.00001 0.00004 0.00006 1.92888 A6 2.12085 -0.00002 -0.00029 -0.00006 -0.00035 2.12050 A7 1.57339 0.00003 0.00018 0.00004 0.00022 1.57361 A8 1.91718 0.00000 0.00011 -0.00002 0.00009 1.91727 A9 1.92883 0.00000 0.00001 0.00005 0.00006 1.92888 A10 1.91718 0.00000 0.00011 -0.00002 0.00009 1.91727 A11 1.92882 0.00000 0.00001 0.00005 0.00006 1.92888 A12 2.12085 -0.00002 -0.00029 -0.00006 -0.00035 2.12050 A13 1.56821 -0.00003 -0.00018 -0.00004 -0.00022 1.56798 A14 1.56821 -0.00003 -0.00018 -0.00004 -0.00022 1.56798 D1 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 D2 -1.94107 -0.00001 -0.00023 0.00004 -0.00020 -1.94127 D3 1.95533 0.00002 0.00006 0.00010 0.00016 1.95549 D4 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00000 D5 1.94107 0.00001 0.00024 -0.00004 0.00020 1.94126 D6 -1.95532 -0.00002 -0.00006 -0.00010 -0.00016 -1.95548 D7 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00000 D8 -1.94107 -0.00001 -0.00018 -0.00001 -0.00020 -1.94126 D9 1.95532 0.00002 0.00011 0.00005 0.00016 1.95548 D10 0.00000 0.00000 -0.00003 0.00003 0.00000 0.00000 D11 1.94107 0.00001 0.00018 0.00001 0.00020 1.94127 D12 -1.95533 -0.00002 -0.00011 -0.00005 -0.00016 -1.95549 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.000424 0.001800 YES RMS Displacement 0.000184 0.001200 YES Predicted change in Energy=-1.664899D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2982 -DE/DX = 0.0 ! ! R2 R(1,4) 2.2982 -DE/DX = 0.0 ! ! R3 R(1,5) 2.0936 -DE/DX = 0.0 ! ! R4 R(1,6) 2.2746 -DE/DX = 0.0 ! ! R5 R(2,3) 2.2982 -DE/DX = 0.0 ! ! R6 R(2,4) 2.2982 -DE/DX = 0.0 ! ! R7 R(2,7) 2.0936 -DE/DX = 0.0 ! ! R8 R(2,8) 2.2746 -DE/DX = 0.0 ! ! A1 A(3,1,4) 90.1483 -DE/DX = 0.0 ! ! A2 A(3,1,5) 109.8461 -DE/DX = 0.0 ! ! A3 A(3,1,6) 110.5133 -DE/DX = 0.0 ! ! A4 A(4,1,5) 109.8462 -DE/DX = 0.0 ! ! A5 A(4,1,6) 110.5135 -DE/DX = 0.0 ! ! A6 A(5,1,6) 121.5158 -DE/DX = 0.0 ! ! A7 A(3,2,4) 90.1483 -DE/DX = 0.0 ! ! A8 A(3,2,7) 109.8462 -DE/DX = 0.0 ! ! A9 A(3,2,8) 110.5135 -DE/DX = 0.0 ! ! A10 A(4,2,7) 109.8461 -DE/DX = 0.0 ! ! A11 A(4,2,8) 110.5133 -DE/DX = 0.0 ! ! A12 A(7,2,8) 121.5158 -DE/DX = 0.0 ! ! A13 A(1,3,2) 89.8517 -DE/DX = 0.0 ! ! A14 A(1,4,2) 89.8517 -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(6,1,3,2) 112.0319 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) 0.0 -DE/DX = 0.0 ! ! D5 D(5,1,4,2) 111.2149 -DE/DX = 0.0 ! ! D6 D(6,1,4,2) -112.0317 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) 0.0 -DE/DX = 0.0 ! ! D8 D(7,2,3,1) -111.2149 -DE/DX = 0.0 ! ! D9 D(8,2,3,1) 112.0317 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) 0.0 -DE/DX = 0.0 ! ! D11 D(7,2,4,1) 111.215 -DE/DX = 0.0 ! ! D12 D(8,2,4,1) -112.0319 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.502790 0.613015 0.000031 2 13 0 1.502745 -0.612957 -0.000028 3 17 0 -0.000073 -0.000177 1.627188 4 17 0 0.000027 0.000233 -1.627185 5 17 0 -1.741357 2.692982 0.000288 6 35 0 -3.293794 -0.789239 -0.000197 7 17 0 1.741311 -2.692925 -0.000284 8 35 0 3.293749 0.789297 0.000199 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245959 0.000000 3 Cl 2.298218 2.298215 0.000000 4 Cl 2.298215 2.298217 3.254372 0.000000 5 Cl 2.093604 4.631785 3.596106 3.596107 0.000000 6 Br 2.274646 4.799777 3.757606 3.757608 3.812601 7 Cl 4.631785 2.093604 3.596105 3.596105 6.413811 8 Br 4.799777 2.274646 3.757608 3.757606 5.382965 6 7 8 6 Br 0.000000 7 Cl 5.382964 0.000000 8 Br 6.774031 3.812601 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.504156 0.609572 0.000029 2 13 0 1.504156 -0.609571 -0.000029 3 17 0 -0.000049 -0.000206 1.627186 4 17 0 0.000049 0.000204 -1.627186 5 17 0 -1.747446 2.688992 0.000286 6 35 0 -3.291970 -0.796746 -0.000198 7 17 0 1.747445 -2.688992 -0.000286 8 35 0 3.291971 0.796747 0.000197 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6237595 0.2264020 0.1891331 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.59180-101.59177-101.53723-101.53723 -56.16346 Alpha occ. eigenvalues -- -56.16344 -9.52752 -9.52747 -9.47100 -9.47098 Alpha occ. eigenvalues -- -7.28550 -7.28548 -7.28461 -7.28460 -7.28119 Alpha occ. eigenvalues -- -7.28115 -7.23062 -7.23062 -7.22596 -7.22595 Alpha occ. eigenvalues -- -7.22574 -7.22573 -4.25130 -4.25128 -2.80529 Alpha occ. eigenvalues -- -2.80528 -2.80450 -2.80447 -2.80279 -2.80278 Alpha occ. eigenvalues -- -0.91062 -0.88772 -0.83731 -0.83557 -0.78031 Alpha occ. eigenvalues -- -0.77930 -0.51122 -0.50841 -0.46390 -0.43349 Alpha occ. eigenvalues -- -0.42999 -0.41230 -0.40893 -0.40137 -0.38860 Alpha occ. eigenvalues -- -0.37179 -0.35666 -0.35273 -0.34933 -0.34826 Alpha occ. eigenvalues -- -0.32584 -0.32053 -0.32037 -0.31845 Alpha virt. eigenvalues -- -0.06386 -0.04767 -0.03208 0.01404 0.01975 Alpha virt. eigenvalues -- 0.02803 0.03041 0.05059 0.08429 0.11547 Alpha virt. eigenvalues -- 0.13240 0.14618 0.15185 0.16961 0.18326 Alpha virt. eigenvalues -- 0.19615 0.27905 0.32940 0.33019 0.33245 Alpha virt. eigenvalues -- 0.33677 0.35197 0.37258 0.37426 0.37833 Alpha virt. eigenvalues -- 0.41237 0.43371 0.44136 0.47422 0.47871 Alpha virt. eigenvalues -- 0.49368 0.52525 0.53264 0.53314 0.53587 Alpha virt. eigenvalues -- 0.54349 0.55208 0.55375 0.58851 0.61790 Alpha virt. eigenvalues -- 0.61938 0.63478 0.63955 0.64566 0.64672 Alpha virt. eigenvalues -- 0.67054 0.68881 0.74321 0.79839 0.80543 Alpha virt. eigenvalues -- 0.81856 0.84460 0.84681 0.84804 0.85498 Alpha virt. eigenvalues -- 0.85652 0.86736 0.89814 0.95097 0.95470 Alpha virt. eigenvalues -- 0.96900 0.97997 1.05160 1.06558 1.09199 Alpha virt. eigenvalues -- 1.14462 1.25533 1.25854 19.29798 19.40997 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.290856 -0.043940 0.199152 0.199153 0.419891 0.448342 2 Al -0.043940 11.290856 0.199153 0.199152 -0.004642 -0.001663 3 Cl 0.199152 0.199153 16.884019 -0.050066 -0.018514 -0.018009 4 Cl 0.199153 0.199152 -0.050066 16.884019 -0.018514 -0.018009 5 Cl 0.419891 -0.004642 -0.018514 -0.018514 16.822960 -0.017312 6 Br 0.448342 -0.001663 -0.018009 -0.018009 -0.017312 6.756423 7 Cl -0.004642 0.419891 -0.018514 -0.018514 -0.000003 0.000001 8 Br -0.001663 0.448342 -0.018009 -0.018009 0.000001 -0.000003 7 8 1 Al -0.004642 -0.001663 2 Al 0.419891 0.448342 3 Cl -0.018514 -0.018009 4 Cl -0.018514 -0.018009 5 Cl -0.000003 0.000001 6 Br 0.000001 -0.000003 7 Cl 16.822961 -0.017312 8 Br -0.017312 6.756423 Mulliken charges: 1 1 Al 0.492850 2 Al 0.492850 3 Cl -0.159212 4 Cl -0.159212 5 Cl -0.183868 6 Br -0.149770 7 Cl -0.183868 8 Br -0.149770 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492850 2 Al 0.492850 3 Cl -0.159212 4 Cl -0.159212 5 Cl -0.183868 6 Br -0.149770 7 Cl -0.183868 8 Br -0.149770 Electronic spatial extent (au): = 2636.8949 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= -116.9546 YY= -114.5673 ZZ= -102.9094 XY= 0.3376 XZ= -0.0004 YZ= -0.0015 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4775 YY= -3.0902 ZZ= 8.5677 XY= 0.3376 XZ= -0.0004 YZ= -0.0015 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= -3051.7410 YYYY= -1434.2155 ZZZZ= -521.3684 XXXY= 194.1325 XXXZ= -0.0157 YYYX= 216.1892 YYYZ= -0.0508 ZZZX= -0.0148 ZZZY= -0.0523 XXYY= -743.5184 XXZZ= -568.9373 YYZZ= -325.7771 XXYZ= -0.0194 YYXZ= 0.0011 ZZXY= 54.2040 N-N= 8.239596307814D+02 E-N=-7.231348536634D+03 KE= 2.329924641436D+03 1|1| IMPERIAL COLLEGE-CHWS-112|FOpt|RB3LYP|Gen|Al2Br2Cl4|FR216|09-May- 2018|0||# opt b3lyp/gen geom=connectivity gfinput pseudo=read||Title C ard Required||0,1|Al,-1.5027904071,0.613015361,0.0000308359|Al,1.50274 45297,-0.6129573787,-0.0000279024|Cl,-0.000072839,-0.0001767858,1.6271 876736|Cl,0.0000268039,0.0002328564,-1.6271846729|Cl,-1.7413572309,2.6 929820528,0.0002878535|Br,-3.2937944301,-0.7892392452,-0.0001965597|Cl ,1.7413108102,-2.6929246227,-0.0002841482|Br,3.2937487631,0.7892967622 ,0.0001989202||Version=EM64W-G09RevD.01|State=1-A|HF=-2352.4162986|RMS D=5.821e-009|RMSF=3.203e-005|Dipole=-0.0000004,0.0000027,-0.0000002|Qu adrupole=-4.0712549,-2.2986261,6.3698811,0.2550375,-0.0002657,-0.00108 85|PG=C01 [X(Al2Br2Cl4)]||@ AN AIRPLANE IS A COLLECTION OF SPARE PARTS FLYING IN CLOSE FORMATION. Job cpu time: 0 days 0 hours 3 minutes 25.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed May 09 18:19:01 2018.