Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3524. 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_bridging_percy.chk Default route: MaxDisk=10GB ----------------------------------------------------- # opt b3lyp/gen geom=connectivity pseudo=read gfinput ----------------------------------------------------- 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 -0.20803 3.05595 0. Al 2.8714 4.24499 -0.00007 Cl -0.32751 0.98164 -0.00037 Cl 2.98969 6.31953 0.00003 Br 1.33133 3.65175 -1.53882 Br 1.33162 3.65094 1.53872 Cl 4.65123 2.88491 0.00027 Cl -1.98715 4.41697 0.00043 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.0778 estimate D2E/DX2 ! ! R2 R(1,5) 2.2567 estimate D2E/DX2 ! ! R3 R(1,6) 2.2566 estimate D2E/DX2 ! ! R4 R(1,8) 2.24 estimate D2E/DX2 ! ! R5 R(2,4) 2.0779 estimate D2E/DX2 ! ! R6 R(2,5) 2.2564 estimate D2E/DX2 ! ! R7 R(2,6) 2.2565 estimate D2E/DX2 ! ! R8 R(2,7) 2.24 estimate D2E/DX2 ! ! A1 A(3,1,5) 107.6189 estimate D2E/DX2 ! ! A2 A(3,1,6) 107.6129 estimate D2E/DX2 ! ! A3 A(3,1,8) 124.1194 estimate D2E/DX2 ! ! A4 A(5,1,6) 85.9826 estimate D2E/DX2 ! ! A5 A(5,1,8) 112.4266 estimate D2E/DX2 ! ! A6 A(6,1,8) 112.4314 estimate D2E/DX2 ! ! A7 A(4,2,5) 107.5397 estimate D2E/DX2 ! ! A8 A(4,2,6) 107.5568 estimate D2E/DX2 ! ! A9 A(4,2,7) 124.1224 estimate D2E/DX2 ! ! A10 A(5,2,6) 85.9909 estimate D2E/DX2 ! ! A11 A(5,2,7) 112.5063 estimate D2E/DX2 ! ! A12 A(6,2,7) 112.4728 estimate D2E/DX2 ! ! A13 A(1,5,2) 94.0127 estimate D2E/DX2 ! ! A14 A(1,6,2) 94.0138 estimate D2E/DX2 ! ! D1 D(3,1,5,2) -107.1693 estimate D2E/DX2 ! ! D2 D(6,1,5,2) 0.0455 estimate D2E/DX2 ! ! D3 D(8,1,5,2) 112.6785 estimate D2E/DX2 ! ! D4 D(3,1,6,2) 107.1755 estimate D2E/DX2 ! ! D5 D(5,1,6,2) -0.0455 estimate D2E/DX2 ! ! D6 D(8,1,6,2) -112.6737 estimate D2E/DX2 ! ! D7 D(4,2,5,1) -107.202 estimate D2E/DX2 ! ! D8 D(6,2,5,1) -0.0455 estimate D2E/DX2 ! ! D9 D(7,2,5,1) 112.6438 estimate D2E/DX2 ! ! D10 D(4,2,6,1) 107.1844 estimate D2E/DX2 ! ! D11 D(5,2,6,1) 0.0455 estimate D2E/DX2 ! ! D12 D(7,2,6,1) -112.6769 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.208034 3.055954 0.000000 2 13 0 2.871403 4.244987 -0.000069 3 17 0 -0.327511 0.981641 -0.000367 4 17 0 2.989690 6.319529 0.000026 5 35 0 1.331326 3.651754 -1.538817 6 35 0 1.331623 3.650940 1.538718 7 17 0 4.651230 2.884908 0.000274 8 17 0 -1.987146 4.416969 0.000426 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.301020 0.000000 3 Cl 2.077751 4.569735 0.000000 4 Cl 4.569066 2.077911 6.284654 0.000000 5 Br 2.256672 2.256437 3.499725 3.497890 0.000000 6 Br 2.256592 2.256476 3.499524 3.498303 3.077536 7 Cl 4.862274 2.240000 5.330130 3.815408 3.738798 8 Cl 2.240000 4.861592 3.815215 5.328098 3.737256 6 7 8 6 Br 0.000000 7 Cl 3.738102 0.000000 8 Cl 3.737295 6.812873 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 -1.646492 0.115793 0.000014 2 13 0 1.646466 -0.114766 0.000077 3 17 0 -2.370875 2.063180 0.001070 4 17 0 2.369779 -2.062722 -0.000708 5 35 0 -0.000014 -0.001376 1.538827 6 35 0 0.000102 0.000605 -1.538708 7 17 0 2.947455 1.708700 0.000425 8 17 0 -2.946522 -1.708357 -0.001104 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5767615 0.3324102 0.3064520 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 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 6 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 7 17 No pseudopotential on this center. 8 17 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 6 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.2518010000D+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 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** There are 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 760.8832278572 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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= 682 LenP2D= 4030. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 4.89D-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) = -2352.35029998 A.U. after 12 cycles NFock= 12 Conv=0.71D-08 -V/T= 2.0095 ********************************************************************** 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 -- -101.53720-101.53711-101.52923-101.52918 -56.15675 Alpha occ. eigenvalues -- -56.15674 -9.47144 -9.47134 -9.46077 -9.46072 Alpha occ. eigenvalues -- -7.23094 -7.23085 -7.22637 -7.22628 -7.22622 Alpha occ. eigenvalues -- -7.22613 -7.22087 -7.22082 -7.21575 -7.21570 Alpha occ. eigenvalues -- -7.21559 -7.21554 -4.24966 -4.24965 -2.80398 Alpha occ. eigenvalues -- -2.80397 -2.80315 -2.80311 -2.80007 -2.80006 Alpha occ. eigenvalues -- -0.90364 -0.85197 -0.84095 -0.83664 -0.81555 Alpha occ. eigenvalues -- -0.81461 -0.53338 -0.50335 -0.46890 -0.44024 Alpha occ. eigenvalues -- -0.43293 -0.40748 -0.39729 -0.38917 -0.38002 Alpha occ. eigenvalues -- -0.37420 -0.35781 -0.35591 -0.34918 -0.34457 Alpha occ. eigenvalues -- -0.33828 -0.33396 -0.33170 -0.32933 Alpha virt. eigenvalues -- -0.06644 -0.03059 -0.02894 -0.00142 0.03086 Alpha virt. eigenvalues -- 0.03816 0.05182 0.05286 0.08900 0.12581 Alpha virt. eigenvalues -- 0.12821 0.14755 0.14805 0.17134 0.18769 Alpha virt. eigenvalues -- 0.19221 0.31741 0.33270 0.33329 0.33349 Alpha virt. eigenvalues -- 0.34920 0.35075 0.36007 0.40034 0.41262 Alpha virt. eigenvalues -- 0.41834 0.43364 0.43636 0.45715 0.45956 Alpha virt. eigenvalues -- 0.48515 0.50464 0.51766 0.53960 0.54532 Alpha virt. eigenvalues -- 0.55940 0.56265 0.58068 0.59233 0.60506 Alpha virt. eigenvalues -- 0.61598 0.62626 0.64386 0.66160 0.68003 Alpha virt. eigenvalues -- 0.70183 0.72966 0.77420 0.85253 0.85257 Alpha virt. eigenvalues -- 0.85348 0.85579 0.86606 0.86613 0.86636 Alpha virt. eigenvalues -- 0.87028 0.89964 0.90084 0.90494 0.91518 Alpha virt. eigenvalues -- 0.93952 0.94424 0.96737 1.00195 1.16159 Alpha virt. eigenvalues -- 1.17314 1.25079 1.25770 19.40551 20.12080 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.357799 -0.059298 0.425311 -0.005715 0.264558 0.264605 2 Al -0.059298 11.357839 -0.005713 0.425289 0.264635 0.264607 3 Cl 0.425311 -0.005713 16.828174 -0.000009 -0.028754 -0.028768 4 Cl -0.005715 0.425289 -0.000009 16.828629 -0.028883 -0.028852 5 Br 0.264558 0.264635 -0.028754 -0.028883 6.611832 -0.121447 6 Br 0.264605 0.264607 -0.028768 -0.028852 -0.121447 6.611793 7 Cl -0.006036 0.378394 0.000077 -0.012663 -0.016742 -0.016772 8 Cl 0.378430 -0.006044 -0.012669 0.000077 -0.016805 -0.016804 7 8 1 Al -0.006036 0.378430 2 Al 0.378394 -0.006044 3 Cl 0.000077 -0.012669 4 Cl -0.012663 0.000077 5 Br -0.016742 -0.016805 6 Br -0.016772 -0.016804 7 Cl 16.947885 -0.000002 8 Cl -0.000002 16.948035 Mulliken charges: 1 1 Al 0.380347 2 Al 0.380290 3 Cl -0.177649 4 Cl -0.177872 5 Br 0.071607 6 Br 0.071638 7 Cl -0.274142 8 Cl -0.274218 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.380347 2 Al 0.380290 3 Cl -0.177649 4 Cl -0.177872 5 Br 0.071607 6 Br 0.071638 7 Cl -0.274142 8 Cl -0.274218 Electronic spatial extent (au): = 3229.9106 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0010 Y= 0.0048 Z= 0.0008 Tot= 0.0050 Quadrupole moment (field-independent basis, Debye-Ang): XX= -119.7393 YY= -115.9849 ZZ= -101.6336 XY= -2.9107 XZ= -0.0005 YZ= -0.0065 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -7.2867 YY= -3.5323 ZZ= 10.8190 XY= -2.9107 XZ= -0.0005 YZ= -0.0065 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0088 YYY= -0.0260 ZZZ= 0.0045 XYY= -0.0104 XXY= 0.0046 XXZ= 0.0067 XZZ= -0.0007 YZZ= -0.0119 YYZ= 0.0011 XYZ= 0.0041 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2889.4664 YYYY= -1242.6515 ZZZZ= -547.7622 XXXY= -35.2074 XXXZ= -0.0233 YYYX= -2.9972 YYYZ= -0.1023 ZZZX= -0.0099 ZZZY= -0.1186 XXYY= -716.7012 XXZZ= -531.1863 YYZZ= -303.7716 XXYZ= -0.0714 YYXZ= -0.0023 ZZXY= -3.5396 N-N= 7.608832278572D+02 E-N=-7.106451529887D+03 KE= 2.330155182853D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 682 LenP2D= 4030. 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 -0.071511659 0.003203003 -0.000002581 2 13 0.071576900 -0.003106670 0.000017494 3 17 -0.006622602 -0.007967357 -0.000004042 4 17 0.006671863 0.007961336 0.000004627 5 35 -0.000051578 -0.000022969 -0.090875070 6 35 -0.000019552 -0.000045048 0.090879882 7 17 -0.026755112 0.021815434 -0.000013312 8 17 0.026711741 -0.021837729 -0.000006999 ------------------------------------------------------------------- Cartesian Forces: Max 0.090879882 RMS 0.034983273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.052084234 RMS 0.022187008 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 --- 0.02138 0.11929 0.11931 0.12137 0.12828 Eigenvalues --- 0.13289 0.13291 0.13398 0.13682 0.13691 Eigenvalues --- 0.17088 0.17088 0.17331 0.17972 0.18865 Eigenvalues --- 0.25000 0.27004 0.27018 RFO step: Lambda=-7.68955911D-02 EMin= 2.13828348D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.504 Iteration 1 RMS(Cart)= 0.04915202 RMS(Int)= 0.00056966 Iteration 2 RMS(Cart)= 0.00107789 RMS(Int)= 0.00016443 Iteration 3 RMS(Cart)= 0.00000035 RMS(Int)= 0.00016442 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.92638 0.00833 0.00000 0.01209 0.01209 3.93847 R2 4.26449 0.05201 0.00000 0.13353 0.13353 4.39802 R3 4.26434 0.05203 0.00000 0.13356 0.13356 4.39791 R4 4.23299 -0.03448 0.00000 -0.07009 -0.07009 4.16290 R5 3.92668 0.00833 0.00000 0.01209 0.01209 3.93877 R6 4.26405 0.05208 0.00000 0.13367 0.13367 4.39772 R7 4.26412 0.05207 0.00000 0.13366 0.13366 4.39778 R8 4.23299 -0.03450 0.00000 -0.07013 -0.07013 4.16286 A1 1.87830 0.00179 0.00000 0.00738 0.00701 1.88531 A2 1.87820 0.00180 0.00000 0.00740 0.00703 1.88522 A3 2.16629 -0.00666 0.00000 -0.01735 -0.01745 2.14884 A4 1.50068 0.02589 0.00000 0.04258 0.04250 1.54318 A5 1.96221 -0.00593 0.00000 -0.00971 -0.00969 1.95253 A6 1.96230 -0.00593 0.00000 -0.00971 -0.00968 1.95261 A7 1.87692 0.00192 0.00000 0.00761 0.00723 1.88415 A8 1.87722 0.00191 0.00000 0.00758 0.00721 1.88443 A9 2.16634 -0.00668 0.00000 -0.01738 -0.01749 2.14886 A10 1.50082 0.02587 0.00000 0.04253 0.04245 1.54328 A11 1.96360 -0.00602 0.00000 -0.00989 -0.00986 1.95374 A12 1.96302 -0.00600 0.00000 -0.00984 -0.00981 1.95321 A13 1.64083 -0.02588 0.00000 -0.04256 -0.04248 1.59835 A14 1.64085 -0.02588 0.00000 -0.04256 -0.04248 1.59837 D1 -1.87046 -0.01001 0.00000 -0.02124 -0.02151 -1.89196 D2 0.00079 -0.00003 0.00000 -0.00006 -0.00007 0.00073 D3 1.96661 0.00378 0.00000 0.00625 0.00617 1.97278 D4 1.87057 0.01000 0.00000 0.02122 0.02148 1.89205 D5 -0.00079 0.00003 0.00000 0.00006 0.00007 -0.00073 D6 -1.96653 -0.00378 0.00000 -0.00625 -0.00617 -1.97269 D7 -1.87103 -0.01002 0.00000 -0.02123 -0.02149 -1.89252 D8 -0.00079 0.00003 0.00000 0.00006 0.00007 -0.00073 D9 1.96601 0.00378 0.00000 0.00626 0.00618 1.97218 D10 1.87072 0.01003 0.00000 0.02126 0.02153 1.89225 D11 0.00079 -0.00003 0.00000 -0.00006 -0.00007 0.00073 D12 -1.96658 -0.00375 0.00000 -0.00619 -0.00610 -1.97268 Item Value Threshold Converged? Maximum Force 0.052084 0.000450 NO RMS Force 0.022187 0.000300 NO Maximum Displacement 0.158779 0.001800 NO RMS Displacement 0.049162 0.001200 NO Predicted change in Energy=-3.251320D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.222814 3.045331 0.000006 2 13 0 2.886156 4.255704 -0.000050 3 17 0 -0.377745 0.966949 -0.000363 4 17 0 3.040265 6.334305 0.000053 5 35 0 1.331286 3.651738 -1.622807 6 35 0 1.331590 3.650931 1.622741 7 17 0 4.637082 2.918922 0.000223 8 17 0 -1.973241 4.382803 0.000390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.336270 0.000000 3 Cl 2.084149 4.633461 0.000000 4 Cl 4.633037 2.084306 6.363278 0.000000 5 Br 2.327333 2.327174 3.572283 3.570777 0.000000 6 Br 2.327271 2.327204 3.572121 3.571160 3.245548 7 Cl 4.861540 2.202890 5.381328 3.770234 3.754935 8 Cl 2.202912 4.861059 3.770101 5.379926 3.753548 6 7 8 6 Br 0.000000 7 Cl 3.754288 0.000000 8 Cl 3.753607 6.770474 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 -1.666164 0.081824 0.000009 2 13 0 1.666135 -0.080900 0.000063 3 17 0 -2.471767 2.003979 0.001393 4 17 0 2.471029 -2.003522 -0.001056 5 35 0 -0.000035 -0.001693 1.622820 6 35 0 0.000082 0.000920 -1.622727 7 17 0 2.903173 1.741863 0.000805 8 17 0 -2.902509 -1.741434 -0.001391 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5560033 0.3194666 0.3045180 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 756.7745405275 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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= 682 LenP2D= 4024. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.09D-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_bridging_percy.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999928 -0.000086 0.000007 -0.011982 Ang= -1.37 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) = -2352.38104984 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 682 LenP2D= 4024. 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 -0.047164445 0.005797102 0.000000240 2 13 0.047185981 -0.005697230 0.000011973 3 17 -0.004511392 -0.004804191 -0.000002958 4 17 0.004547618 0.004784233 0.000003867 5 35 -0.000019761 -0.000026672 -0.052199248 6 35 -0.000006262 -0.000034236 0.052201936 7 17 -0.021737821 0.017354479 -0.000011131 8 17 0.021706082 -0.017373485 -0.000004678 ------------------------------------------------------------------- Cartesian Forces: Max 0.052201936 RMS 0.021985391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.030363574 RMS 0.013585007 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.07D-02 DEPred=-3.25D-02 R= 9.46D-01 TightC=F SS= 1.41D+00 RLast= 3.03D-01 DXNew= 5.0454D-01 9.0964D-01 Trust test= 9.46D-01 RLast= 3.03D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.08299507 RMS(Int)= 0.02236642 Iteration 2 RMS(Cart)= 0.02075130 RMS(Int)= 0.00097874 Iteration 3 RMS(Cart)= 0.00004564 RMS(Int)= 0.00097854 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00097854 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.93847 0.00512 0.02418 0.00000 0.02418 3.96265 R2 4.39802 0.03033 0.26706 0.00000 0.26706 4.66508 R3 4.39791 0.03034 0.26713 0.00000 0.26713 4.66503 R4 4.16290 -0.02779 -0.14017 0.00000 -0.14017 4.02273 R5 3.93877 0.00510 0.02417 0.00000 0.02417 3.96294 R6 4.39772 0.03036 0.26735 0.00000 0.26735 4.66507 R7 4.39778 0.03036 0.26731 0.00000 0.26731 4.66509 R8 4.16286 -0.02781 -0.14025 0.00000 -0.14025 4.02261 A1 1.88531 0.00159 0.01401 0.00000 0.01172 1.89703 A2 1.88522 0.00159 0.01405 0.00000 0.01176 1.89698 A3 2.14884 -0.00441 -0.03490 0.00000 -0.03549 2.11336 A4 1.54318 0.01349 0.08501 0.00000 0.08449 1.62767 A5 1.95253 -0.00334 -0.01938 0.00000 -0.01921 1.93332 A6 1.95261 -0.00334 -0.01937 0.00000 -0.01920 1.93341 A7 1.88415 0.00168 0.01446 0.00000 0.01215 1.89630 A8 1.88443 0.00167 0.01442 0.00000 0.01211 1.89653 A9 2.14886 -0.00442 -0.03497 0.00000 -0.03556 2.11330 A10 1.54328 0.01347 0.08491 0.00000 0.08438 1.62766 A11 1.95374 -0.00342 -0.01973 0.00000 -0.01955 1.93419 A12 1.95321 -0.00340 -0.01962 0.00000 -0.01944 1.93377 A13 1.59835 -0.01348 -0.08495 0.00000 -0.08443 1.51392 A14 1.59837 -0.01348 -0.08496 0.00000 -0.08444 1.51393 D1 -1.89196 -0.00633 -0.04301 0.00000 -0.04446 -1.93643 D2 0.00073 -0.00003 -0.00013 0.00000 -0.00014 0.00058 D3 1.97278 0.00160 0.01233 0.00000 0.01185 1.98463 D4 1.89205 0.00633 0.04296 0.00000 0.04442 1.93646 D5 -0.00073 0.00003 0.00013 0.00000 0.00014 -0.00058 D6 -1.97269 -0.00160 -0.01233 0.00000 -0.01185 -1.98455 D7 -1.89252 -0.00635 -0.04298 0.00000 -0.04445 -1.93697 D8 -0.00073 0.00003 0.00013 0.00000 0.00014 -0.00058 D9 1.97218 0.00159 0.01235 0.00000 0.01186 1.98405 D10 1.89225 0.00636 0.04306 0.00000 0.04452 1.93677 D11 0.00073 -0.00003 -0.00013 0.00000 -0.00014 0.00058 D12 -1.97268 -0.00157 -0.01220 0.00000 -0.01172 -1.98441 Item Value Threshold Converged? Maximum Force 0.030364 0.000450 NO RMS Force 0.013585 0.000300 NO Maximum Displacement 0.324612 0.001800 NO RMS Displacement 0.097614 0.001200 NO Predicted change in Energy=-1.635058D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.244627 3.026685 0.000017 2 13 0 2.907912 4.274549 -0.000014 3 17 0 -0.471004 0.941995 -0.000358 4 17 0 3.134167 6.359405 0.000106 5 35 0 1.331212 3.651676 -1.794524 6 35 0 1.331528 3.650891 1.794518 7 17 0 4.601733 2.985281 0.000124 8 17 0 -1.938342 4.316201 0.000323 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.390527 0.000000 3 Cl 2.096945 4.745839 0.000000 4 Cl 4.745869 2.097097 6.507349 0.000000 5 Br 2.468656 2.468647 3.716098 3.715257 0.000000 6 Br 2.468630 2.468660 3.716022 3.715571 3.589042 7 Cl 4.846537 2.128671 5.468791 3.679465 3.789611 8 Cl 2.128737 4.846433 3.679449 5.468549 3.788542 6 7 8 6 Br 0.000000 7 Cl 3.789080 0.000000 8 Cl 3.788643 6.674124 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 -1.695126 0.022446 0.000110 2 13 0 1.695113 -0.021750 -0.000069 3 17 0 -2.648607 1.890027 0.013997 4 17 0 2.648539 -1.889532 -0.013703 5 35 0 -0.000090 -0.013808 1.794490 6 35 0 0.000043 0.013063 -1.794451 7 17 0 2.819193 1.785877 0.012938 8 17 0 -2.819018 -1.785371 -0.013343 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5151181 0.3018452 0.2955830 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 750.3308309526 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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= 678 LenP2D= 3987. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.58D-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_bridging_percy.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999779 -0.003351 0.000085 -0.020744 Ang= -2.41 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) = -2352.40512132 A.U. after 12 cycles NFock= 12 Conv=0.43D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 678 LenP2D= 3987. 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 -0.012123802 0.002222947 0.000001684 2 13 0.012099211 -0.002125413 0.000003581 3 17 -0.000450740 0.000567079 -0.000002924 4 17 0.000464754 -0.000602557 0.000004668 5 35 0.000011861 -0.000025668 -0.001683554 6 35 0.000006392 -0.000017569 0.001684056 7 17 -0.009032054 0.005899816 -0.000008334 8 17 0.009024377 -0.005918635 0.000000822 ------------------------------------------------------------------- Cartesian Forces: Max 0.012123802 RMS 0.004754241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010763274 RMS 0.002889419 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02138 0.10553 0.11023 0.11930 0.12873 Eigenvalues --- 0.12921 0.14994 0.14996 0.15213 0.15217 Eigenvalues --- 0.16121 0.16795 0.16830 0.17088 0.17950 Eigenvalues --- 0.24392 0.26996 0.27014 RFO step: Lambda=-1.38252893D-03 EMin= 2.13828283D-02 Quartic linear search produced a step of 0.14938. Iteration 1 RMS(Cart)= 0.02390649 RMS(Int)= 0.00012619 Iteration 2 RMS(Cart)= 0.00013696 RMS(Int)= 0.00009531 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00009531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96265 -0.00052 0.00361 -0.00440 -0.00079 3.96186 R2 4.66508 0.00214 0.03989 -0.00492 0.03497 4.70006 R3 4.66503 0.00214 0.03990 -0.00493 0.03498 4.70001 R4 4.02273 -0.01076 -0.02094 -0.05259 -0.07353 3.94920 R5 3.96294 -0.00055 0.00361 -0.00454 -0.00092 3.96201 R6 4.66507 0.00214 0.03994 -0.00496 0.03498 4.70004 R7 4.66509 0.00214 0.03993 -0.00494 0.03499 4.70008 R8 4.02261 -0.01076 -0.02095 -0.05254 -0.07350 3.94911 A1 1.89703 0.00106 0.00175 0.00687 0.00840 1.90543 A2 1.89698 0.00107 0.00176 0.00691 0.00844 1.90543 A3 2.11336 0.00020 -0.00530 0.00704 0.00169 2.11505 A4 1.62767 -0.00214 0.01262 -0.01718 -0.00462 1.62305 A5 1.93332 -0.00036 -0.00287 -0.00471 -0.00761 1.92571 A6 1.93341 -0.00037 -0.00287 -0.00473 -0.00763 1.92578 A7 1.89630 0.00111 0.00182 0.00713 0.00872 1.90503 A8 1.89653 0.00110 0.00181 0.00706 0.00865 1.90518 A9 2.11330 0.00020 -0.00531 0.00706 0.00170 2.11500 A10 1.62766 -0.00214 0.01261 -0.01716 -0.00463 1.62303 A11 1.93419 -0.00041 -0.00292 -0.00500 -0.00795 1.92624 A12 1.93377 -0.00039 -0.00290 -0.00487 -0.00781 1.92596 A13 1.51392 0.00214 -0.01261 0.01717 0.00463 1.51855 A14 1.51393 0.00214 -0.01261 0.01717 0.00462 1.51855 D1 -1.93643 -0.00054 -0.00664 -0.00226 -0.00904 -1.94547 D2 0.00058 -0.00002 -0.00002 -0.00014 -0.00016 0.00043 D3 1.98463 -0.00144 0.00177 -0.01393 -0.01217 1.97246 D4 1.93646 0.00054 0.00664 0.00223 0.00901 1.94547 D5 -0.00058 0.00002 0.00002 0.00014 0.00016 -0.00043 D6 -1.98455 0.00144 -0.00177 0.01391 0.01215 -1.97240 D7 -1.93697 -0.00055 -0.00664 -0.00222 -0.00900 -1.94598 D8 -0.00058 0.00002 0.00002 0.00014 0.00016 -0.00043 D9 1.98405 -0.00145 0.00177 -0.01390 -0.01213 1.97192 D10 1.93677 0.00056 0.00665 0.00227 0.00907 1.94584 D11 0.00058 -0.00002 -0.00002 -0.00014 -0.00016 0.00043 D12 -1.98441 0.00147 -0.00175 0.01399 0.01225 -1.97216 Item Value Threshold Converged? Maximum Force 0.010763 0.000450 NO RMS Force 0.002889 0.000300 NO Maximum Displacement 0.057028 0.001800 NO RMS Displacement 0.023946 0.001200 NO Predicted change in Energy=-9.054502D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.257688 3.013850 0.000023 2 13 0 2.920908 4.287580 0.000009 3 17 0 -0.500128 0.931387 -0.000346 4 17 0 3.163577 6.370096 0.000170 5 35 0 1.331276 3.651542 -1.804006 6 35 0 1.331529 3.650862 1.804035 7 17 0 4.571555 3.005964 0.000021 8 17 0 -1.908448 4.295402 0.000287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.424304 0.000000 3 Cl 2.096528 4.792443 0.000000 4 Cl 4.792645 2.096607 6.557613 0.000000 5 Br 2.487163 2.487156 3.742522 3.742047 0.000000 6 Br 2.487138 2.487176 3.742499 3.742267 3.608042 7 Cl 4.829250 2.089779 5.479583 3.646887 3.764398 8 Cl 2.089828 4.829362 3.646911 5.479945 3.763754 6 7 8 6 Br 0.000000 7 Cl 3.764058 0.000000 8 Cl 3.763827 6.607049 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 -1.712158 0.000039 -0.000703 2 13 0 1.712146 -0.000046 0.001143 3 17 0 -2.712803 0.022354 1.841481 4 17 0 2.713024 -0.022568 -1.841002 5 35 0 -0.000057 -1.803900 0.021514 6 35 0 0.000023 1.803877 -0.022132 7 17 0 2.766661 0.022125 1.805217 8 17 0 -2.766802 -0.021856 -1.804762 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5163757 0.3020235 0.2934901 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 751.8532888776 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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= 679 LenP2D= 3986. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.76D-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_bridging_percy.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.713959 -0.700130 0.006317 -0.006353 Ang= -88.88 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) = -2352.40614134 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3986. 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 -0.000738548 -0.002745999 -0.000003131 2 13 0.000718642 0.002804285 0.000004289 3 17 0.000115874 0.000465713 0.000003332 4 17 -0.000108994 -0.000484300 -0.000001552 5 35 0.000009323 -0.000015916 0.001510951 6 35 0.000004208 -0.000009307 -0.001510811 7 17 0.000514812 -0.001144713 -0.000002703 8 17 -0.000515317 0.001130237 -0.000000375 ------------------------------------------------------------------- Cartesian Forces: Max 0.002804285 RMS 0.001012990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002196973 RMS 0.000911505 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 Update second derivatives using D2CorX and points 3 4 DE= -1.02D-03 DEPred=-9.05D-04 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 1.31D-01 DXNew= 8.4853D-01 3.9398D-01 Trust test= 1.13D+00 RLast= 1.31D-01 DXMaxT set to 5.05D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.02138 0.08625 0.11025 0.11930 0.12857 Eigenvalues --- 0.12915 0.14982 0.14983 0.15103 0.15106 Eigenvalues --- 0.16190 0.16871 0.17088 0.17950 0.19196 Eigenvalues --- 0.24112 0.26990 0.27013 RFO step: Lambda=-1.44188740D-04 EMin= 2.13828160D-02 Quartic linear search produced a step of -0.02781. Iteration 1 RMS(Cart)= 0.00772099 RMS(Int)= 0.00003238 Iteration 2 RMS(Cart)= 0.00003173 RMS(Int)= 0.00001593 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001593 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96186 -0.00048 0.00002 -0.00192 -0.00190 3.95997 R2 4.70006 -0.00004 -0.00097 0.00122 0.00024 4.70030 R3 4.70001 -0.00004 -0.00097 0.00121 0.00024 4.70025 R4 3.94920 0.00110 0.00204 0.00141 0.00346 3.95266 R5 3.96201 -0.00050 0.00003 -0.00199 -0.00197 3.96005 R6 4.70004 -0.00004 -0.00097 0.00120 0.00022 4.70027 R7 4.70008 -0.00004 -0.00097 0.00120 0.00023 4.70031 R8 3.94911 0.00111 0.00204 0.00147 0.00351 3.95262 A1 1.90543 0.00052 -0.00023 0.00373 0.00351 1.90894 A2 1.90543 0.00052 -0.00023 0.00371 0.00348 1.90891 A3 2.11505 0.00057 -0.00005 0.00494 0.00488 2.11993 A4 1.62305 -0.00220 0.00013 -0.01046 -0.01033 1.61271 A5 1.92571 -0.00005 0.00021 -0.00286 -0.00269 1.92302 A6 1.92578 -0.00005 0.00021 -0.00288 -0.00271 1.92307 A7 1.90503 0.00054 -0.00024 0.00386 0.00363 1.90866 A8 1.90518 0.00054 -0.00024 0.00385 0.00362 1.90880 A9 2.11500 0.00057 -0.00005 0.00495 0.00490 2.11989 A10 1.62303 -0.00220 0.00013 -0.01045 -0.01033 1.61271 A11 1.92624 -0.00008 0.00022 -0.00306 -0.00288 1.92336 A12 1.92596 -0.00006 0.00022 -0.00298 -0.00280 1.92317 A13 1.51855 0.00220 -0.00013 0.01045 0.01033 1.52888 A14 1.51855 0.00220 -0.00013 0.01045 0.01033 1.52888 D1 -1.94547 0.00020 0.00025 -0.00069 -0.00043 -1.94590 D2 0.00043 -0.00001 0.00000 -0.00010 -0.00009 0.00033 D3 1.97246 -0.00101 0.00034 -0.00829 -0.00792 1.96454 D4 1.94547 -0.00020 -0.00025 0.00071 0.00045 1.94592 D5 -0.00043 0.00001 0.00000 0.00010 0.00009 -0.00033 D6 -1.97240 0.00100 -0.00034 0.00827 0.00791 -1.96449 D7 -1.94598 0.00019 0.00025 -0.00068 -0.00042 -1.94639 D8 -0.00043 0.00001 0.00000 0.00010 0.00009 -0.00033 D9 1.97192 -0.00101 0.00034 -0.00824 -0.00788 1.96404 D10 1.94584 -0.00019 -0.00025 0.00069 0.00043 1.94627 D11 0.00043 -0.00001 0.00000 -0.00010 -0.00009 0.00033 D12 -1.97216 0.00102 -0.00034 0.00832 0.00795 -1.96421 Item Value Threshold Converged? Maximum Force 0.002197 0.000450 NO RMS Force 0.000912 0.000300 NO Maximum Displacement 0.016600 0.001800 NO RMS Displacement 0.007721 0.001200 NO Predicted change in Energy=-7.273754D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.264677 3.006091 0.000010 2 13 0 2.927860 4.295444 0.000031 3 17 0 -0.506704 0.924590 -0.000317 4 17 0 3.170259 6.376944 0.000196 5 35 0 1.331330 3.651479 -1.795222 6 35 0 1.331532 3.650822 1.795262 7 17 0 4.573763 3.004730 -0.000039 8 17 0 -1.910784 4.296582 0.000270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.443068 0.000000 3 Cl 2.095524 4.812367 0.000000 4 Cl 4.812633 2.095567 6.576337 0.000000 5 Br 2.487293 2.487274 3.746461 3.746111 0.000000 6 Br 2.487266 2.487299 3.746406 3.746321 3.590485 7 Cl 4.838441 2.091636 5.489820 3.652622 3.762225 8 Cl 2.091659 4.838644 3.652639 5.490438 3.761816 6 7 8 6 Br 0.000000 7 Cl 3.761995 0.000000 8 Cl 3.761864 6.611977 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 -1.721540 -0.000025 -0.000016 2 13 0 1.721529 0.000324 0.000026 3 17 0 -2.725618 1.839081 0.027143 4 17 0 2.725952 -1.838645 -0.026970 5 35 0 -0.000011 -0.026814 1.795045 6 35 0 -0.000010 0.026282 -1.795047 7 17 0 2.764142 1.813385 0.026582 8 17 0 -2.764425 -1.812954 -0.026759 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5182276 0.3007335 0.2933707 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 751.0469962848 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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= 679 LenP2D= 3986. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.87D-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_bridging_percy.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.716550 0.697534 0.000826 -0.000833 Ang= 88.46 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) = -2352.40625421 A.U. after 8 cycles NFock= 8 Conv=0.43D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3986. 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 -0.000513940 -0.001686533 0.000000142 2 13 0.000503656 0.001719542 0.000000406 3 17 0.000012054 0.000346606 -0.000004126 4 17 -0.000007804 -0.000356160 0.000005627 5 35 0.000004488 -0.000010812 0.000645763 6 35 0.000003716 -0.000005053 -0.000645766 7 17 0.000181997 -0.000580587 -0.000005090 8 17 -0.000184167 0.000572996 0.000003044 ------------------------------------------------------------------- Cartesian Forces: Max 0.001719542 RMS 0.000582128 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001157197 RMS 0.000490923 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 3 4 5 DE= -1.13D-04 DEPred=-7.27D-05 R= 1.55D+00 TightC=F SS= 1.41D+00 RLast= 2.90D-02 DXNew= 8.4853D-01 8.6927D-02 Trust test= 1.55D+00 RLast= 2.90D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 1 0 Eigenvalues --- 0.02138 0.05816 0.10127 0.11930 0.12844 Eigenvalues --- 0.12934 0.13974 0.14868 0.14868 0.14949 Eigenvalues --- 0.14952 0.16997 0.17088 0.18001 0.18388 Eigenvalues --- 0.21090 0.26987 0.27013 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-2.85249345D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.21646 -1.21646 Iteration 1 RMS(Cart)= 0.01053875 RMS(Int)= 0.00007272 Iteration 2 RMS(Cart)= 0.00005749 RMS(Int)= 0.00005294 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95997 -0.00035 -0.00231 -0.00083 -0.00314 3.95683 R2 4.70030 0.00009 0.00030 0.00293 0.00322 4.70353 R3 4.70025 0.00009 0.00029 0.00295 0.00324 4.70349 R4 3.95266 0.00050 0.00421 -0.00189 0.00232 3.95498 R5 3.96005 -0.00036 -0.00239 -0.00083 -0.00322 3.95682 R6 4.70027 0.00009 0.00027 0.00295 0.00322 4.70349 R7 4.70031 0.00009 0.00028 0.00293 0.00321 4.70352 R8 3.95262 0.00050 0.00427 -0.00191 0.00236 3.95498 A1 1.90894 0.00034 0.00427 0.00142 0.00572 1.91466 A2 1.90891 0.00034 0.00424 0.00154 0.00581 1.91472 A3 2.11993 0.00028 0.00594 -0.00011 0.00582 2.12575 A4 1.61271 -0.00116 -0.01257 -0.00021 -0.01280 1.59991 A5 1.92302 -0.00008 -0.00327 -0.00131 -0.00470 1.91832 A6 1.92307 -0.00008 -0.00329 -0.00133 -0.00474 1.91833 A7 1.90866 0.00036 0.00442 0.00158 0.00604 1.91469 A8 1.90880 0.00035 0.00441 0.00144 0.00588 1.91468 A9 2.11989 0.00028 0.00596 -0.00010 0.00584 2.12574 A10 1.61271 -0.00116 -0.01256 -0.00021 -0.01279 1.59991 A11 1.92336 -0.00010 -0.00350 -0.00138 -0.00500 1.91836 A12 1.92317 -0.00009 -0.00340 -0.00134 -0.00486 1.91831 A13 1.52888 0.00116 0.01257 0.00021 0.01280 1.54168 A14 1.52888 0.00116 0.01257 0.00021 0.01280 1.54168 D1 -1.94590 0.00002 -0.00052 -0.00187 -0.00235 -1.94825 D2 0.00033 -0.00001 -0.00011 -0.00003 -0.00014 0.00019 D3 1.96454 -0.00059 -0.00964 -0.00182 -0.01138 1.95316 D4 1.94592 -0.00003 0.00054 0.00177 0.00228 1.94820 D5 -0.00033 0.00001 0.00011 0.00003 0.00014 -0.00019 D6 -1.96449 0.00059 0.00962 0.00180 0.01134 -1.95315 D7 -1.94639 0.00002 -0.00051 -0.00173 -0.00220 -1.94860 D8 -0.00033 0.00001 0.00011 0.00003 0.00014 -0.00019 D9 1.96404 -0.00059 -0.00959 -0.00178 -0.01128 1.95276 D10 1.94627 -0.00002 0.00052 0.00185 0.00234 1.94861 D11 0.00033 -0.00001 -0.00011 -0.00003 -0.00014 0.00019 D12 -1.96421 0.00060 0.00967 0.00181 0.01140 -1.95281 Item Value Threshold Converged? Maximum Force 0.001157 0.000450 NO RMS Force 0.000491 0.000300 NO Maximum Displacement 0.022244 0.001800 NO RMS Displacement 0.010546 0.001200 NO Predicted change in Energy=-5.220991D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.273593 2.994470 0.000020 2 13 0 2.936727 4.307215 0.000031 3 17 0 -0.517626 0.914875 -0.000320 4 17 0 3.181316 6.386741 0.000301 5 35 0 1.331404 3.651295 -1.785387 6 35 0 1.331556 3.650829 1.785439 7 17 0 4.574544 3.004247 -0.000142 8 17 0 -1.911748 4.297012 0.000249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.468350 0.000000 3 Cl 2.093865 4.841542 0.000000 4 Cl 4.841890 2.093861 6.604808 0.000000 5 Br 2.488999 2.488978 3.754114 3.754134 0.000000 6 Br 2.488982 2.488996 3.754178 3.754137 3.570827 7 Cl 4.848146 2.092885 5.504150 3.658189 3.758155 8 Cl 2.092885 4.848486 3.658200 5.505113 3.758122 6 7 8 6 Br 0.000000 7 Cl 3.758103 0.000000 8 Cl 3.758122 6.613866 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 -1.734178 0.000018 -0.000037 2 13 0 1.734173 0.000071 0.000034 3 17 0 -2.747195 1.832520 -0.000122 4 17 0 2.747679 -1.832156 0.000189 5 35 0 -0.000024 -0.000044 1.785412 6 35 0 0.000024 -0.000338 -1.785415 7 17 0 2.756951 1.826021 -0.000169 8 17 0 -2.757431 -1.825666 0.000111 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5204186 0.2990685 0.2929708 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 750.0248065178 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 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= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.03D-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_bridging_percy.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999970 0.007415 0.000020 -0.002187 Ang= 0.89 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) = -2352.40630629 A.U. after 10 cycles NFock= 10 Conv=0.39D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. 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 0.000183516 -0.000301458 -0.000001440 2 13 -0.000183735 0.000302652 0.000001188 3 17 -0.000061533 0.000096868 0.000001080 4 17 0.000061695 -0.000095555 -0.000000290 5 35 0.000000712 -0.000000666 -0.000168858 6 35 -0.000000505 -0.000001340 0.000168789 7 17 0.000083565 -0.000095208 -0.000000823 8 17 -0.000083715 0.000094707 0.000000354 ------------------------------------------------------------------- Cartesian Forces: Max 0.000302652 RMS 0.000123331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000124971 RMS 0.000076932 Search for a local minimum. Step number 6 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 3 4 5 6 DE= -5.21D-05 DEPred=-5.22D-05 R= 9.98D-01 TightC=F SS= 1.41D+00 RLast= 3.95D-02 DXNew= 8.4853D-01 1.1860D-01 Trust test= 9.98D-01 RLast= 3.95D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.02138 0.05427 0.10139 0.11930 0.12826 Eigenvalues --- 0.12957 0.14730 0.14733 0.14752 0.14753 Eigenvalues --- 0.14868 0.17088 0.17150 0.18064 0.18338 Eigenvalues --- 0.21524 0.27006 0.27023 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-4.98381665D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.17588 -0.40148 0.22561 Iteration 1 RMS(Cart)= 0.00075365 RMS(Int)= 0.00000862 Iteration 2 RMS(Cart)= 0.00000041 RMS(Int)= 0.00000861 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95683 -0.00009 -0.00012 -0.00029 -0.00041 3.95642 R2 4.70353 0.00006 0.00051 0.00020 0.00072 4.70424 R3 4.70349 0.00006 0.00052 0.00020 0.00071 4.70420 R4 3.95498 0.00012 -0.00037 0.00102 0.00065 3.95563 R5 3.95682 -0.00009 -0.00012 -0.00028 -0.00041 3.95642 R6 4.70349 0.00006 0.00052 0.00020 0.00071 4.70420 R7 4.70352 0.00006 0.00051 0.00021 0.00072 4.70424 R8 3.95498 0.00012 -0.00038 0.00103 0.00065 3.95563 A1 1.91466 0.00005 0.00022 0.00049 0.00070 1.91536 A2 1.91472 0.00005 0.00024 0.00044 0.00067 1.91539 A3 2.12575 -0.00005 -0.00008 -0.00023 -0.00031 2.12544 A4 1.59991 0.00012 0.00008 0.00038 0.00046 1.60037 A5 1.91832 -0.00006 -0.00022 -0.00045 -0.00065 1.91767 A6 1.91833 -0.00006 -0.00022 -0.00045 -0.00066 1.91767 A7 1.91469 0.00005 0.00024 0.00045 0.00069 1.91538 A8 1.91468 0.00005 0.00022 0.00048 0.00070 1.91538 A9 2.12574 -0.00005 -0.00008 -0.00023 -0.00031 2.12543 A10 1.59991 0.00012 0.00008 0.00038 0.00046 1.60037 A11 1.91836 -0.00007 -0.00023 -0.00046 -0.00067 1.91769 A12 1.91831 -0.00006 -0.00022 -0.00045 -0.00065 1.91765 A13 1.54168 -0.00012 -0.00008 -0.00038 -0.00046 1.54122 A14 1.54168 -0.00012 -0.00008 -0.00038 -0.00046 1.54122 D1 -1.94825 -0.00011 -0.00032 -0.00072 -0.00105 -1.94930 D2 0.00019 0.00000 0.00000 -0.00001 -0.00002 0.00017 D3 1.95316 -0.00003 -0.00021 -0.00043 -0.00066 1.95250 D4 1.94820 0.00011 0.00030 0.00076 0.00107 1.94927 D5 -0.00019 0.00000 0.00000 0.00001 0.00002 -0.00017 D6 -1.95315 0.00003 0.00021 0.00043 0.00065 -1.95250 D7 -1.94860 -0.00011 -0.00029 -0.00073 -0.00103 -1.94963 D8 -0.00019 0.00000 0.00000 0.00001 0.00002 -0.00017 D9 1.95276 -0.00003 -0.00020 -0.00040 -0.00062 1.95214 D10 1.94861 0.00011 0.00032 0.00071 0.00103 1.94963 D11 0.00019 0.00000 0.00000 -0.00001 -0.00002 0.00017 D12 -1.95281 0.00003 0.00021 0.00041 0.00064 -1.95217 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000077 0.000300 YES Maximum Displacement 0.001576 0.001800 YES RMS Displacement 0.000754 0.001200 YES Predicted change in Energy=-6.256738D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.0939 -DE/DX = -0.0001 ! ! R2 R(1,5) 2.489 -DE/DX = 0.0001 ! ! R3 R(1,6) 2.489 -DE/DX = 0.0001 ! ! R4 R(1,8) 2.0929 -DE/DX = 0.0001 ! ! R5 R(2,4) 2.0939 -DE/DX = -0.0001 ! ! R6 R(2,5) 2.489 -DE/DX = 0.0001 ! ! R7 R(2,6) 2.489 -DE/DX = 0.0001 ! ! R8 R(2,7) 2.0929 -DE/DX = 0.0001 ! ! A1 A(3,1,5) 109.7021 -DE/DX = 0.0001 ! ! A2 A(3,1,6) 109.7055 -DE/DX = 0.0 ! ! A3 A(3,1,8) 121.7963 -DE/DX = 0.0 ! ! A4 A(5,1,6) 91.668 -DE/DX = 0.0001 ! ! A5 A(5,1,8) 109.9117 -DE/DX = -0.0001 ! ! A6 A(6,1,8) 109.9123 -DE/DX = -0.0001 ! ! A7 A(4,2,5) 109.7039 -DE/DX = 0.0001 ! ! A8 A(4,2,6) 109.7033 -DE/DX = 0.0001 ! ! A9 A(4,2,7) 121.7959 -DE/DX = 0.0 ! ! A10 A(5,2,6) 91.6682 -DE/DX = 0.0001 ! ! A11 A(5,2,7) 109.9139 -DE/DX = -0.0001 ! ! A12 A(6,2,7) 109.911 -DE/DX = -0.0001 ! ! A13 A(1,5,2) 88.3319 -DE/DX = -0.0001 ! ! A14 A(1,6,2) 88.3319 -DE/DX = -0.0001 ! ! D1 D(3,1,5,2) -111.6266 -DE/DX = -0.0001 ! ! D2 D(6,1,5,2) 0.0109 -DE/DX = 0.0 ! ! D3 D(8,1,5,2) 111.9078 -DE/DX = 0.0 ! ! D4 D(3,1,6,2) 111.6235 -DE/DX = 0.0001 ! ! D5 D(5,1,6,2) -0.0109 -DE/DX = 0.0 ! ! D6 D(8,1,6,2) -111.9073 -DE/DX = 0.0 ! ! D7 D(4,2,5,1) -111.6464 -DE/DX = -0.0001 ! ! D8 D(6,2,5,1) -0.0109 -DE/DX = 0.0 ! ! D9 D(7,2,5,1) 111.8851 -DE/DX = 0.0 ! ! D10 D(4,2,6,1) 111.6469 -DE/DX = 0.0001 ! ! D11 D(5,2,6,1) 0.0109 -DE/DX = 0.0 ! ! D12 D(7,2,6,1) -111.8877 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.273593 2.994470 0.000020 2 13 0 2.936727 4.307215 0.000031 3 17 0 -0.517626 0.914875 -0.000320 4 17 0 3.181316 6.386741 0.000301 5 35 0 1.331404 3.651295 -1.785387 6 35 0 1.331556 3.650829 1.785439 7 17 0 4.574544 3.004247 -0.000142 8 17 0 -1.911748 4.297012 0.000249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.468350 0.000000 3 Cl 2.093865 4.841542 0.000000 4 Cl 4.841890 2.093861 6.604808 0.000000 5 Br 2.488999 2.488978 3.754114 3.754134 0.000000 6 Br 2.488982 2.488996 3.754178 3.754137 3.570827 7 Cl 4.848146 2.092885 5.504150 3.658189 3.758155 8 Cl 2.092885 4.848486 3.658200 5.505113 3.758122 6 7 8 6 Br 0.000000 7 Cl 3.758103 0.000000 8 Cl 3.758122 6.613866 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 -1.734178 0.000018 -0.000037 2 13 0 1.734173 0.000071 0.000034 3 17 0 -2.747195 1.832520 -0.000122 4 17 0 2.747679 -1.832156 0.000189 5 35 0 -0.000024 -0.000044 1.785412 6 35 0 0.000024 -0.000338 -1.785415 7 17 0 2.756951 1.826021 -0.000169 8 17 0 -2.757431 -1.825666 0.000111 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5204186 0.2990685 0.2929708 ********************************************************************** 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 -- -101.53749-101.53748-101.53722-101.53722 -56.15902 Alpha occ. eigenvalues -- -56.15902 -9.47127 -9.47125 -9.47099 -9.47098 Alpha occ. eigenvalues -- -7.23091 -7.23091 -7.23063 -7.23063 -7.22620 Alpha occ. eigenvalues -- -7.22620 -7.22601 -7.22600 -7.22592 -7.22592 Alpha occ. eigenvalues -- -7.22574 -7.22573 -4.24812 -4.24811 -2.80222 Alpha occ. eigenvalues -- -2.80222 -2.80139 -2.80139 -2.79922 -2.79921 Alpha occ. eigenvalues -- -0.85445 -0.84203 -0.83149 -0.83138 -0.83024 Alpha occ. eigenvalues -- -0.82354 -0.49401 -0.48445 -0.43061 -0.42576 Alpha occ. eigenvalues -- -0.41814 -0.40561 -0.40319 -0.38039 -0.37060 Alpha occ. eigenvalues -- -0.36918 -0.35835 -0.35660 -0.35471 -0.34944 Alpha occ. eigenvalues -- -0.34691 -0.34242 -0.33787 -0.33500 Alpha virt. eigenvalues -- -0.06860 -0.06231 -0.03023 0.01462 0.01684 Alpha virt. eigenvalues -- 0.02759 0.02940 0.04715 0.08945 0.11975 Alpha virt. eigenvalues -- 0.13531 0.14951 0.16255 0.17934 0.18191 Alpha virt. eigenvalues -- 0.21424 0.32031 0.32837 0.32971 0.33802 Alpha virt. eigenvalues -- 0.34036 0.34115 0.34780 0.41232 0.43210 Alpha virt. eigenvalues -- 0.43425 0.43572 0.45090 0.45507 0.46117 Alpha virt. eigenvalues -- 0.48460 0.50135 0.50691 0.53934 0.55140 Alpha virt. eigenvalues -- 0.55996 0.57307 0.59710 0.60589 0.61062 Alpha virt. eigenvalues -- 0.61895 0.62558 0.62901 0.64012 0.67449 Alpha virt. eigenvalues -- 0.68140 0.68423 0.79563 0.84944 0.85001 Alpha virt. eigenvalues -- 0.85077 0.85217 0.85304 0.85405 0.85560 Alpha virt. eigenvalues -- 0.86534 0.89347 0.90284 0.91710 0.92665 Alpha virt. eigenvalues -- 0.94970 0.95388 0.98985 1.01981 1.20481 Alpha virt. eigenvalues -- 1.21270 1.27164 1.27693 19.05601 19.81461 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.303208 -0.036835 0.412170 -0.004213 0.213413 0.213423 2 Al -0.036835 11.303208 -0.004214 0.412174 0.213424 0.213413 3 Cl 0.412170 -0.004214 16.828895 -0.000001 -0.017938 -0.017935 4 Cl -0.004213 0.412174 -0.000001 16.828890 -0.017936 -0.017936 5 Br 0.213413 0.213424 -0.017938 -0.017936 6.816006 -0.047549 6 Br 0.213423 0.213413 -0.017935 -0.017936 -0.047549 6.816006 7 Cl -0.004216 0.412521 0.000048 -0.017269 -0.017724 -0.017726 8 Cl 0.412523 -0.004216 -0.017269 0.000047 -0.017725 -0.017725 7 8 1 Al -0.004216 0.412523 2 Al 0.412521 -0.004216 3 Cl 0.000048 -0.017269 4 Cl -0.017269 0.000047 5 Br -0.017724 -0.017725 6 Br -0.017726 -0.017725 7 Cl 16.827166 -0.000001 8 Cl -0.000001 16.827162 Mulliken charges: 1 1 Al 0.490528 2 Al 0.490524 3 Cl -0.183756 4 Cl -0.183756 5 Br -0.123972 6 Br -0.123972 7 Cl -0.182797 8 Cl -0.182798 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.490528 2 Al 0.490524 3 Cl -0.183756 4 Cl -0.183756 5 Br -0.123972 6 Br -0.123972 7 Cl -0.182797 8 Cl -0.182798 Electronic spatial extent (au): = 3338.8811 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0003 Z= 0.0000 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.6840 YY= -114.1671 ZZ= -104.1906 XY= 0.0552 XZ= 0.0003 YZ= 0.0008 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3368 YY= -2.8199 ZZ= 7.1567 XY= 0.0552 XZ= 0.0003 YZ= 0.0008 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0003 YYY= -0.0159 ZZZ= -0.0001 XYY= 0.0000 XXY= -0.0024 XXZ= -0.0001 XZZ= 0.0000 YZZ= -0.0044 YYZ= 0.0000 XYZ= 0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2991.6072 YYYY= -1155.2445 ZZZZ= -707.9064 XXXY= 0.3973 XXXZ= -0.0035 YYYX= 0.3274 YYYZ= 0.0160 ZZZX= -0.0028 ZZZY= 0.0193 XXYY= -710.3364 XXZZ= -580.2379 YYZZ= -317.3929 XXYZ= 0.0104 YYXZ= -0.0022 ZZXY= 0.0399 N-N= 7.500248065178D+02 E-N=-7.084725806753D+03 KE= 2.329847304947D+03 1|1| IMPERIAL COLLEGE-CHWS-112|FOpt|RB3LYP|Gen|Al2Br2Cl4|FR216|09-May- 2018|0||# opt b3lyp/gen geom=connectivity pseudo=read gfinput||Title C ard Required||0,1|Al,-0.2735929481,2.9944700665,0.0000201593|Al,2.9367 270777,4.3072146269,0.0000309436|Cl,-0.5176259671,0.9148746848,-0.0003 200387|Cl,3.1813163201,6.386740819,0.0003014186|Br,1.3314042623,3.6512 94638,-1.7853874482|Br,1.3315556687,3.6508288624,1.7854394224|Cl,4.574 5436513,3.0042471773,-0.0001417259|Cl,-1.9117480549,4.2970117351,0.000 2487089||Version=EM64W-G09RevD.01|State=1-A|HF=-2352.4063063|RMSD=3.91 9e-009|RMSF=1.233e-004|Dipole=-0.0000629,0.0001069,0.0000075|Quadrupol e=-3.0339777,-2.2868214,5.3207991,-0.4244023,-0.0000071,-0.0011133|PG= C01 [X(Al2Br2Cl4)]||@ HE WHO LOVES TO READ, AND KNOWS HOW TO REFLECT, HAS LAID BY A PERPETUAL FEAST FOR HIS OLD AGE. -- UNCLE ESEK, "SCRIBNER'S MONTHLY", SEPT. 1880 Job cpu time: 0 days 0 hours 4 minutes 41.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed May 09 19:00:24 2018.