Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2028. 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 18-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\ss2510\Year 3\Inorganic computational Lab\Lewis acid proje ct\Al2Cl4Br2\No Br bridge\Cs cis\C2g bridge.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; -- Cs -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -1.73372 0.47019 0. Cl 2.72063 2.37268 0. Al 1.73205 0.52739 0. Cl -0.00084 0.49879 -1.78654 Cl -0.00084 0.49879 1.78654 Br 2.9296 -1.54094 0. Br -2.86236 -1.63653 0. Cl -2.85611 2.40871 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.4891 estimate D2E/DX2 ! ! R2 R(1,5) 2.4891 estimate D2E/DX2 ! ! R3 R(1,7) 2.39 estimate D2E/DX2 ! ! R4 R(1,8) 2.24 estimate D2E/DX2 ! ! R5 R(2,3) 2.0934 estimate D2E/DX2 ! ! R6 R(3,4) 2.4891 estimate D2E/DX2 ! ! R7 R(3,5) 2.4891 estimate D2E/DX2 ! ! R8 R(3,6) 2.39 estimate D2E/DX2 ! ! A1 A(4,1,5) 91.7391 estimate D2E/DX2 ! ! A2 A(4,1,7) 109.8097 estimate D2E/DX2 ! ! A3 A(4,1,8) 109.8097 estimate D2E/DX2 ! ! A4 A(5,1,7) 109.8097 estimate D2E/DX2 ! ! A5 A(5,1,8) 109.8097 estimate D2E/DX2 ! ! A6 A(7,1,8) 121.75 estimate D2E/DX2 ! ! A7 A(2,3,4) 109.8097 estimate D2E/DX2 ! ! A8 A(2,3,5) 109.8097 estimate D2E/DX2 ! ! A9 A(2,3,6) 121.75 estimate D2E/DX2 ! ! A10 A(4,3,5) 91.7391 estimate D2E/DX2 ! ! A11 A(4,3,6) 109.8097 estimate D2E/DX2 ! ! A12 A(5,3,6) 109.8097 estimate D2E/DX2 ! ! A13 A(1,4,3) 88.2609 estimate D2E/DX2 ! ! A14 A(1,5,3) 88.2609 estimate D2E/DX2 ! ! D1 D(5,1,4,3) 0.0 estimate D2E/DX2 ! ! D2 D(7,1,4,3) -111.7969 estimate D2E/DX2 ! ! D3 D(8,1,4,3) 111.7969 estimate D2E/DX2 ! ! D4 D(4,1,5,3) 0.0 estimate D2E/DX2 ! ! D5 D(7,1,5,3) 111.7969 estimate D2E/DX2 ! ! D6 D(8,1,5,3) -111.7969 estimate D2E/DX2 ! ! D7 D(2,3,4,1) -111.7969 estimate D2E/DX2 ! ! D8 D(5,3,4,1) 0.0 estimate D2E/DX2 ! ! D9 D(6,3,4,1) 111.7969 estimate D2E/DX2 ! ! D10 D(2,3,5,1) 111.7969 estimate D2E/DX2 ! ! D11 D(4,3,5,1) 0.0 estimate D2E/DX2 ! ! D12 D(6,3,5,1) -111.7969 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 -1.733721 0.470194 0.000000 2 17 0 2.720635 2.372679 0.000000 3 13 0 1.732051 0.527392 0.000000 4 17 0 -0.000835 0.498793 -1.786543 5 17 0 -0.000835 0.498793 1.786543 6 35 0 2.929597 -1.540937 0.000000 7 35 0 -2.862364 -1.636526 0.000000 8 17 0 -2.856108 2.408710 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.843629 0.000000 3 Al 3.466244 2.093414 0.000000 4 Cl 2.489066 3.756273 2.489066 0.000000 5 Cl 2.489066 3.756273 2.489066 3.573087 0.000000 6 Br 5.078502 3.919190 2.390000 3.992451 3.992451 7 Br 2.390000 6.873398 5.078502 3.992451 3.992451 8 Cl 2.240000 5.576859 4.958887 3.871964 3.871964 6 7 8 6 Br 0.000000 7 Br 5.792750 0.000000 8 Cl 7.005291 4.045241 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.498739 1.725726 0.000000 2 17 0 -2.327461 -2.759417 0.000000 3 13 0 -0.498739 -1.740518 0.000000 4 17 0 -0.498739 -0.007396 1.786543 5 17 0 -0.498739 -0.007396 -1.786543 6 35 0 1.589070 -2.903770 0.000000 7 35 0 1.589070 2.888979 0.000000 8 17 0 -2.455513 2.815972 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4807446 0.2242875 0.1768258 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 17 No pseudopotential on this center. 3 13 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 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 8 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 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.1398310000D+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 **** 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 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 8 0 S 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 87 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 42 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 776.8020984758 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 689 LenP2D= 4080. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.08D-02 NBF= 82 42 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 82 42 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A') (A') (A') (A') (A') (A") (A') (A') (A") (A') (A') (A") (A") (A') (A') (A") (A') (A") (A') (A') (A') (A') (A') (A') (A") (A") (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 of the initial guess is 1-A'. Keep R1 ints in memory in symmetry-blocked form, NReq=45328560. 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) = -2352.38573585 A.U. after 12 cycles NFock= 12 Conv=0.56D-08 -V/T= 2.0100 ********************************************************************** 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 -- -101.58866-101.58865-101.54993-101.54105 -56.19485 Alpha occ. eigenvalues -- -56.18606 -9.52043 -9.52038 -9.48342 -9.47227 Alpha occ. eigenvalues -- -7.27859 -7.27858 -7.27825 -7.27823 -7.27418 Alpha occ. eigenvalues -- -7.27415 -7.24327 -7.23828 -7.23808 -7.23272 Alpha occ. eigenvalues -- -7.22709 -7.22694 -4.27538 -4.26930 -2.82979 Alpha occ. eigenvalues -- -2.82882 -2.82678 -2.82350 -2.82263 -2.82074 Alpha occ. eigenvalues -- -0.88097 -0.86852 -0.84705 -0.82543 -0.77638 Alpha occ. eigenvalues -- -0.77378 -0.49139 -0.48835 -0.43739 -0.42764 Alpha occ. eigenvalues -- -0.40982 -0.40627 -0.40292 -0.38640 -0.38444 Alpha occ. eigenvalues -- -0.37046 -0.36153 -0.35818 -0.34565 -0.34483 Alpha occ. eigenvalues -- -0.32261 -0.32053 -0.32017 -0.31847 Alpha virt. eigenvalues -- -0.11451 -0.09981 -0.05277 -0.01393 -0.00538 Alpha virt. eigenvalues -- -0.00078 0.00506 0.03304 0.08246 0.11833 Alpha virt. eigenvalues -- 0.12386 0.14570 0.14612 0.16502 0.17453 Alpha virt. eigenvalues -- 0.20436 0.29665 0.31381 0.32601 0.34434 Alpha virt. eigenvalues -- 0.34538 0.36441 0.36716 0.38800 0.39142 Alpha virt. eigenvalues -- 0.42383 0.43619 0.45314 0.48382 0.48481 Alpha virt. eigenvalues -- 0.49094 0.50471 0.50785 0.52079 0.52396 Alpha virt. eigenvalues -- 0.52603 0.53374 0.57698 0.58343 0.58755 Alpha virt. eigenvalues -- 0.59596 0.60443 0.62202 0.62711 0.63108 Alpha virt. eigenvalues -- 0.63781 0.68844 0.73925 0.80209 0.80921 Alpha virt. eigenvalues -- 0.81319 0.83351 0.84276 0.84363 0.84693 Alpha virt. eigenvalues -- 0.85203 0.85648 0.86026 0.91125 0.92287 Alpha virt. eigenvalues -- 0.93305 0.94399 0.99665 1.00623 1.01370 Alpha virt. eigenvalues -- 1.04187 1.16751 1.23687 18.94315 19.29402 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.249934 -0.002696 -0.032814 0.163711 0.163711 -0.002240 2 Cl -0.002696 16.800620 0.407425 -0.013568 -0.013568 -0.014341 3 Al -0.032814 0.407425 11.263375 0.162830 0.162830 0.402825 4 Cl 0.163711 -0.013568 0.162830 17.031819 -0.027367 -0.012128 5 Cl 0.163711 -0.013568 0.162830 -0.027367 17.031819 -0.012128 6 Br -0.002240 -0.014341 0.402825 -0.012128 -0.012128 6.823083 7 Br 0.398634 -0.000001 -0.002284 -0.012068 -0.012068 0.000006 8 Cl 0.361051 0.000012 -0.002975 -0.011125 -0.011125 0.000000 7 8 1 Al 0.398634 0.361051 2 Cl -0.000001 0.000012 3 Al -0.002284 -0.002975 4 Cl -0.012068 -0.011125 5 Cl -0.012068 -0.011125 6 Br 0.000006 0.000000 7 Br 6.816684 -0.011805 8 Cl -0.011805 16.925199 Mulliken charges: 1 1 Al 0.700709 2 Cl -0.163883 3 Al 0.638787 4 Cl -0.282104 5 Cl -0.282104 6 Br -0.185076 7 Br -0.177099 8 Cl -0.249231 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.700709 2 Cl -0.163883 3 Al 0.638787 4 Cl -0.282104 5 Cl -0.282104 6 Br -0.185076 7 Br -0.177099 8 Cl -0.249231 Electronic spatial extent (au): = 3155.7722 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3577 Y= -0.3853 Z= 0.0000 Tot= 0.5257 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.8175 YY= -116.9638 ZZ= -105.9525 XY= 2.0443 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9062 YY= -4.0526 ZZ= 6.9588 XY= 2.0443 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 122.7521 YYY= -6.5170 ZZZ= 0.0000 XYY= 39.3246 XXY= -5.0184 XXZ= 0.0000 XZZ= 35.7289 YZZ= -0.8796 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1554.1886 YYYY= -3457.1446 ZZZZ= -617.9292 XXXY= 36.7165 XXXZ= 0.0000 YYYX= 42.1486 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -848.9453 XXZZ= -368.9577 YYZZ= -644.7278 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 8.5162 N-N= 7.768020984758D+02 E-N=-7.136124754824D+03 KE= 2.329069863640D+03 Symmetry A' KE= 1.735417383373D+03 Symmetry A" KE= 5.936524802668D+02 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 689 LenP2D= 4080. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.003688185 0.008878667 0.000000000 2 17 -0.002524818 -0.002637092 0.000000000 3 13 -0.010156986 -0.019200266 0.000000000 4 17 -0.001126410 0.000190864 0.034930869 5 17 -0.001126410 0.000190864 -0.034930869 6 35 -0.013775590 0.021691773 0.000000000 7 35 0.012714959 0.023024523 0.000000000 8 17 0.019683440 -0.032139333 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.034930869 RMS 0.015536237 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037676711 RMS 0.011955071 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 0.08882 0.08882 0.09471 0.09471 Eigenvalues --- 0.09856 0.10648 0.10688 0.13905 0.13905 Eigenvalues --- 0.13905 0.13905 0.16009 0.16479 0.17088 Eigenvalues --- 0.17419 0.25000 0.25767 RFO step: Lambda=-3.37598604D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.607 Iteration 1 RMS(Cart)= 0.05543349 RMS(Int)= 0.00011651 Iteration 2 RMS(Cart)= 0.00017206 RMS(Int)= 0.00001177 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001177 ClnCor: largest displacement from symmetrization is 4.82D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70365 -0.02286 0.00000 -0.10772 -0.10771 4.59594 R2 4.70365 -0.02286 0.00000 -0.10772 -0.10771 4.59594 R3 4.51645 -0.02630 0.00000 -0.13017 -0.13017 4.38627 R4 4.23299 -0.03768 0.00000 -0.11171 -0.11171 4.12128 R5 3.95598 -0.00352 0.00000 -0.00732 -0.00732 3.94866 R6 4.70365 -0.02142 0.00000 -0.10138 -0.10139 4.60227 R7 4.70365 -0.02142 0.00000 -0.10138 -0.10139 4.60227 R8 4.51645 -0.02568 0.00000 -0.12708 -0.12708 4.38936 A1 1.60115 -0.00440 0.00000 -0.00982 -0.00981 1.59134 A2 1.91654 0.00085 0.00000 0.00184 0.00184 1.91838 A3 1.91654 -0.00002 0.00000 -0.00157 -0.00160 1.91494 A4 1.91654 0.00085 0.00000 0.00184 0.00184 1.91838 A5 1.91654 -0.00002 0.00000 -0.00157 -0.00160 1.91494 A6 2.12494 0.00125 0.00000 0.00522 0.00522 2.13016 A7 1.91654 0.00034 0.00000 0.00035 0.00034 1.91688 A8 1.91654 0.00034 0.00000 0.00035 0.00034 1.91688 A9 2.12494 0.00200 0.00000 0.00787 0.00786 2.13280 A10 1.60115 -0.00502 0.00000 -0.01259 -0.01261 1.58854 A11 1.91654 0.00023 0.00000 -0.00077 -0.00079 1.91575 A12 1.91654 0.00023 0.00000 -0.00077 -0.00079 1.91575 A13 1.54044 0.00471 0.00000 0.01120 0.01121 1.55165 A14 1.54044 0.00471 0.00000 0.01120 0.01121 1.55165 D1 0.00000 0.00015 0.00000 0.00030 0.00030 0.00030 D2 -1.95122 0.00084 0.00000 0.00192 0.00192 -1.94930 D3 1.95122 -0.00164 0.00000 -0.00560 -0.00558 1.94564 D4 0.00000 -0.00015 0.00000 -0.00030 -0.00030 -0.00030 D5 1.95122 -0.00084 0.00000 -0.00192 -0.00192 1.94930 D6 -1.95122 0.00164 0.00000 0.00560 0.00558 -1.94564 D7 -1.95122 0.00143 0.00000 0.00429 0.00429 -1.94693 D8 0.00000 -0.00015 0.00000 -0.00030 -0.00030 -0.00030 D9 1.95122 -0.00187 0.00000 -0.00630 -0.00628 1.94494 D10 1.95122 -0.00143 0.00000 -0.00429 -0.00429 1.94693 D11 0.00000 0.00015 0.00000 0.00030 0.00030 0.00030 D12 -1.95122 0.00187 0.00000 0.00630 0.00628 -1.94494 Item Value Threshold Converged? Maximum Force 0.037677 0.000450 NO RMS Force 0.011955 0.000300 NO Maximum Displacement 0.142650 0.001800 NO RMS Displacement 0.055493 0.001200 NO Predicted change in Energy=-1.579136D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.707011 0.463048 0.000000 2 17 0 2.683641 2.361935 0.000000 3 13 0 1.701281 0.517715 0.000000 4 17 0 -0.005261 0.490706 -1.737304 5 17 0 -0.005261 0.490706 1.737304 6 35 0 2.854110 -1.498757 0.000000 7 35 0 -2.803698 -1.582644 0.000000 8 17 0 -2.789382 2.356390 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.783681 0.000000 3 Al 3.408731 2.089540 0.000000 4 Cl 2.432066 3.708089 2.435414 0.000000 5 Cl 2.432066 3.708089 2.435414 3.474609 0.000000 6 Br 4.965129 3.864454 2.322751 3.892582 3.892582 7 Br 2.321116 6.758002 4.970548 3.892076 3.892076 8 Cl 2.180887 5.473026 4.852503 3.774961 3.774961 6 7 8 6 Br 0.000000 7 Br 5.658430 0.000000 8 Cl 6.834557 3.939060 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.573724 1.668279 0.000000 2 17 0 -3.447928 -0.922071 0.000000 3 13 0 -1.369025 -1.132644 0.000000 4 17 0 -0.396586 0.269989 1.737304 5 17 0 -0.396586 0.269989 -1.737304 6 35 0 -0.335650 -3.212863 0.000000 7 35 0 2.883639 1.440524 0.000000 8 17 0 -0.396586 3.621422 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5032460 0.2345161 0.1846437 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 87 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 42 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 793.0306238780 Hartrees. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4133. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 9.60D-03 NBF= 82 42 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 82 42 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ss2510\Year 3\Inorganic computational Lab\Lewis acid project\Al2Cl4Br2\No Br bridge\Cs cis\C2g bridge.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.954419 0.000000 0.000000 0.298470 Ang= 34.73 deg. Initial guess 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") 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 symmetry-blocked form, NReq=45328560. 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) = -2352.40300416 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0099 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4133. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.002990589 0.010135014 0.000000000 2 17 -0.001148493 -0.000690710 0.000000000 3 13 -0.013240648 -0.010565602 0.000000000 4 17 -0.000619750 0.000344021 0.027118907 5 17 -0.000619750 0.000344021 -0.027118907 6 35 -0.006861654 0.010878437 0.000000000 7 35 0.006247292 0.011353349 0.000000000 8 17 0.013252414 -0.021798528 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.027118907 RMS 0.010909538 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025500040 RMS 0.008129752 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= -1.73D-02 DEPred=-1.58D-02 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0092D-01 Trust test= 1.09D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.05885 0.08882 0.09471 0.10010 Eigenvalues --- 0.10664 0.10766 0.11216 0.13721 0.13728 Eigenvalues --- 0.13756 0.13777 0.15786 0.16194 0.16651 Eigenvalues --- 0.17503 0.24906 0.25818 RFO step: Lambda=-4.09933242D-03 EMin= 2.30000218D-03 Quartic linear search produced a step of 1.35405. Iteration 1 RMS(Cart)= 0.08342023 RMS(Int)= 0.00875655 Iteration 2 RMS(Cart)= 0.00898658 RMS(Int)= 0.00005770 Iteration 3 RMS(Cart)= 0.00000504 RMS(Int)= 0.00005764 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005764 ClnCor: largest displacement from symmetrization is 5.83D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.59594 -0.01774 -0.14585 -0.08255 -0.22839 4.36755 R2 4.59594 -0.01774 -0.14585 -0.08255 -0.22839 4.36755 R3 4.38627 -0.01296 -0.17626 0.09085 -0.08541 4.30086 R4 4.12128 -0.02550 -0.15126 -0.04804 -0.19929 3.92199 R5 3.94866 -0.00115 -0.00991 0.00733 -0.00258 3.94608 R6 4.60227 -0.01693 -0.13728 -0.08427 -0.22156 4.38070 R7 4.60227 -0.01693 -0.13728 -0.08427 -0.22156 4.38070 R8 4.38936 -0.01285 -0.17207 0.08374 -0.08833 4.30103 A1 1.59134 -0.00327 -0.01328 -0.00799 -0.02126 1.57008 A2 1.91838 0.00081 0.00249 0.00353 0.00601 1.92439 A3 1.91494 -0.00012 -0.00216 -0.00174 -0.00404 1.91090 A4 1.91838 0.00081 0.00249 0.00353 0.00601 1.92439 A5 1.91494 -0.00012 -0.00216 -0.00174 -0.00404 1.91090 A6 2.13016 0.00078 0.00707 0.00176 0.00880 2.13895 A7 1.91688 0.00012 0.00046 -0.00182 -0.00144 1.91544 A8 1.91688 0.00012 0.00046 -0.00182 -0.00144 1.91544 A9 2.13280 0.00119 0.01064 0.00113 0.01171 2.14451 A10 1.58854 -0.00363 -0.01708 -0.00726 -0.02444 1.56409 A11 1.91575 0.00043 -0.00107 0.00375 0.00259 1.91834 A12 1.91575 0.00043 -0.00107 0.00375 0.00259 1.91834 A13 1.55165 0.00345 0.01518 0.00763 0.02285 1.57450 A14 1.55165 0.00345 0.01518 0.00763 0.02285 1.57450 D1 0.00030 0.00024 0.00040 0.00211 0.00246 0.00276 D2 -1.94930 0.00054 0.00260 0.00090 0.00351 -1.94580 D3 1.94564 -0.00118 -0.00756 -0.00319 -0.01066 1.93498 D4 -0.00030 -0.00024 -0.00040 -0.00211 -0.00246 -0.00276 D5 1.94930 -0.00054 -0.00260 -0.00090 -0.00351 1.94580 D6 -1.94564 0.00118 0.00756 0.00319 0.01066 -1.93498 D7 -1.94693 0.00104 0.00581 0.00301 0.00878 -1.93815 D8 -0.00030 -0.00024 -0.00040 -0.00210 -0.00245 -0.00275 D9 1.94494 -0.00114 -0.00851 -0.00033 -0.00881 1.93613 D10 1.94693 -0.00104 -0.00581 -0.00301 -0.00878 1.93815 D11 0.00030 0.00024 0.00040 0.00210 0.00245 0.00275 D12 -1.94494 0.00114 0.00851 0.00033 0.00881 -1.93613 Item Value Threshold Converged? Maximum Force 0.025500 0.000450 NO RMS Force 0.008130 0.000300 NO Maximum Displacement 0.253012 0.001800 NO RMS Displacement 0.091490 0.001200 NO Predicted change in Energy=-1.522575D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.647153 0.466064 0.000000 2 17 0 2.603728 2.361225 0.000000 3 13 0 1.632037 0.512906 0.000000 4 17 0 -0.012515 0.492605 -1.633688 5 17 0 -0.012515 0.492605 1.633688 6 35 0 2.749232 -1.470044 0.000000 7 35 0 -2.728901 -1.536340 0.000000 8 17 0 -2.655494 2.280076 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.654204 0.000000 3 Al 3.279524 2.088173 0.000000 4 Cl 2.311208 3.606301 2.318168 0.000000 5 Cl 2.311208 3.606301 2.318168 3.267376 0.000000 6 Br 4.803823 3.834031 2.276008 3.761407 3.761407 7 Br 2.275918 6.605145 4.818422 3.763550 3.763550 8 Cl 2.075426 5.259848 4.637436 3.584596 3.584596 6 7 8 6 Br 0.000000 7 Br 5.478535 0.000000 8 Cl 6.578333 3.817123 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.467071 1.636693 0.000000 2 17 0 -2.309618 -2.637256 0.000000 3 13 0 -0.473433 -1.642826 0.000000 4 17 0 -0.473433 0.001852 1.633688 5 17 0 -0.473433 0.001852 -1.633688 6 35 0 1.523155 -2.735460 0.000000 7 35 0 1.521829 2.743074 0.000000 8 17 0 -2.293391 2.622567 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5323469 0.2527103 0.1961983 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 87 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 42 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 824.1329505850 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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. 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4223. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.73D-03 NBF= 82 42 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 82 42 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ss2510\Year 3\Inorganic computational Lab\Lewis acid project\Al2Cl4Br2\No Br bridge\Cs cis\C2g bridge.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.954744 0.000000 0.000000 -0.297430 Ang= -34.61 deg. Initial guess 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") 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 symmetry-blocked form, NReq=45328560. 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) = -2352.41594429 A.U. after 11 cycles NFock= 11 Conv=0.83D-08 -V/T= 2.0097 2 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4223. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.006328930 -0.005197944 0.000000000 2 17 0.001040353 0.000984389 0.000000000 3 13 -0.005608246 -0.002123183 0.000000000 4 17 0.000779323 -0.000047456 0.002946987 5 17 0.000779323 -0.000047456 -0.002946987 6 35 0.000255599 0.000850944 0.000000000 7 35 -0.000098131 0.000526883 0.000000000 8 17 -0.003477151 0.005053823 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.006328930 RMS 0.002601143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006106564 RMS 0.001403984 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 DE= -1.29D-02 DEPred=-1.52D-02 R= 8.50D-01 TightC=F SS= 1.41D+00 RLast= 5.10D-01 DXNew= 8.4853D-01 1.5307D+00 Trust test= 8.50D-01 RLast= 5.10D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.07027 0.08882 0.09471 0.10310 Eigenvalues --- 0.10722 0.10950 0.11610 0.13373 0.13390 Eigenvalues --- 0.13432 0.13510 0.16260 0.16899 0.17670 Eigenvalues --- 0.17790 0.24890 0.25864 RFO step: Lambda=-4.82244547D-04 EMin= 2.30014718D-03 Quartic linear search produced a step of 0.02996. Iteration 1 RMS(Cart)= 0.01344169 RMS(Int)= 0.00005969 Iteration 2 RMS(Cart)= 0.00005406 RMS(Int)= 0.00001042 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001042 ClnCor: largest displacement from symmetrization is 9.51D-13 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36755 -0.00181 -0.00684 -0.01630 -0.02315 4.34440 R2 4.36755 -0.00181 -0.00684 -0.01630 -0.02315 4.34440 R3 4.30086 -0.00042 -0.00256 -0.00290 -0.00546 4.29540 R4 3.92199 0.00611 -0.00597 0.03876 0.03279 3.95477 R5 3.94608 0.00136 -0.00008 0.00539 0.00531 3.95139 R6 4.38070 -0.00278 -0.00664 -0.02567 -0.03231 4.34839 R7 4.38070 -0.00278 -0.00664 -0.02567 -0.03231 4.34839 R8 4.30103 -0.00062 -0.00265 -0.00517 -0.00781 4.29322 A1 1.57008 0.00017 -0.00064 0.00052 -0.00016 1.56993 A2 1.92439 0.00012 0.00018 0.00025 0.00044 1.92483 A3 1.91090 0.00041 -0.00012 0.00319 0.00306 1.91396 A4 1.92439 0.00012 0.00018 0.00025 0.00044 1.92483 A5 1.91090 0.00041 -0.00012 0.00319 0.00306 1.91396 A6 2.13895 -0.00090 0.00026 -0.00548 -0.00522 2.13373 A7 1.91544 0.00013 -0.00004 0.00031 0.00027 1.91571 A8 1.91544 0.00013 -0.00004 0.00031 0.00027 1.91571 A9 2.14451 -0.00110 0.00035 -0.00739 -0.00704 2.13747 A10 1.56409 0.00060 -0.00073 0.00474 0.00400 1.56810 A11 1.91834 0.00038 0.00008 0.00288 0.00294 1.92129 A12 1.91834 0.00038 0.00008 0.00288 0.00294 1.92129 A13 1.57450 -0.00038 0.00068 -0.00260 -0.00194 1.57256 A14 1.57450 -0.00038 0.00068 -0.00260 -0.00194 1.57256 D1 0.00276 -0.00003 0.00007 -0.00875 -0.00867 -0.00590 D2 -1.94580 -0.00024 0.00011 -0.00926 -0.00915 -1.95494 D3 1.93498 0.00053 -0.00032 -0.00472 -0.00504 1.92994 D4 -0.00276 0.00003 -0.00007 0.00875 0.00867 0.00590 D5 1.94580 0.00024 -0.00011 0.00926 0.00915 1.95494 D6 -1.93498 -0.00053 0.00032 0.00472 0.00504 -1.92994 D7 -1.93815 -0.00035 0.00026 0.00654 0.00680 -1.93135 D8 -0.00275 0.00003 -0.00007 0.00872 0.00865 0.00590 D9 1.93613 0.00072 -0.00026 0.01402 0.01377 1.94990 D10 1.93815 0.00035 -0.00026 -0.00654 -0.00680 1.93135 D11 0.00275 -0.00003 0.00007 -0.00872 -0.00865 -0.00590 D12 -1.93613 -0.00072 0.00026 -0.01402 -0.01377 -1.94990 Item Value Threshold Converged? Maximum Force 0.006107 0.000450 NO RMS Force 0.001404 0.000300 NO Maximum Displacement 0.034598 0.001800 NO RMS Displacement 0.013448 0.001200 NO Predicted change in Energy=-2.642495D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.635565 0.463537 0.000000 2 17 0 2.585419 2.362442 0.000000 3 13 0 1.619720 0.507816 0.000000 4 17 0 -0.009322 0.478869 -1.624904 5 17 0 -0.009322 0.478869 1.624904 6 35 0 2.756548 -1.459169 0.000000 7 35 0 -2.730785 -1.528232 0.000000 8 17 0 -2.648274 2.294965 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.628450 0.000000 3 Al 3.255586 2.090985 0.000000 4 Cl 2.298960 3.594558 2.301071 0.000000 5 Cl 2.298960 3.594558 2.301071 3.249808 0.000000 6 Br 4.794525 3.825442 2.271874 3.747846 3.747846 7 Br 2.273027 6.587820 4.803372 3.751683 3.751683 8 Cl 2.092775 5.234128 4.627059 3.592017 3.592017 6 7 8 6 Br 0.000000 7 Br 5.487768 0.000000 8 Cl 6.580702 3.824087 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.457397 1.627120 0.000000 2 17 0 -2.316425 -2.611579 0.000000 3 13 0 -0.470985 -1.628438 0.000000 4 17 0 -0.457397 0.000804 1.624904 5 17 0 -0.457397 0.000804 -1.624904 6 35 0 1.506630 -2.746673 0.000000 7 35 0 1.523959 2.741068 0.000000 8 17 0 -2.298291 2.622518 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5351066 0.2533244 0.1966365 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 87 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 42 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 826.1365666485 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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. 2 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= 7.52D-03 NBF= 82 42 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 82 42 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ss2510\Year 3\Inorganic computational Lab\Lewis acid project\Al2Cl4Br2\No Br bridge\Cs cis\C2g bridge.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001584 Ang= 0.18 deg. Initial guess 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") 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 symmetry-blocked form, NReq=45328560. 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) = -2352.41622642 A.U. after 10 cycles NFock= 10 Conv=0.69D-08 -V/T= 2.0097 2 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=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.001392082 0.000040968 0.000000000 2 17 0.000713133 0.000491493 0.000000000 3 13 -0.002178176 -0.000405491 0.000000000 4 17 0.000153760 0.000120094 -0.000213758 5 17 0.000153760 0.000120094 0.000213758 6 35 0.000812996 -0.000317782 0.000000000 7 35 -0.000532272 -0.000141325 0.000000000 8 17 -0.000515282 0.000091948 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002178176 RMS 0.000615944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000942177 RMS 0.000412151 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 2 3 4 DE= -2.82D-04 DEPred=-2.64D-04 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 7.40D-02 DXNew= 1.4270D+00 2.2207D-01 Trust test= 1.07D+00 RLast= 7.40D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.06941 0.08906 0.09471 0.10201 Eigenvalues --- 0.10679 0.10962 0.12087 0.13431 0.13447 Eigenvalues --- 0.13464 0.13511 0.14446 0.16885 0.17640 Eigenvalues --- 0.18664 0.24946 0.25674 RFO step: Lambda=-3.65779308D-05 EMin= 2.29831133D-03 Quartic linear search produced a step of 0.10619. Iteration 1 RMS(Cart)= 0.00574586 RMS(Int)= 0.00002211 Iteration 2 RMS(Cart)= 0.00002167 RMS(Int)= 0.00000457 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000457 ClnCor: largest displacement from symmetrization is 2.07D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34440 0.00000 -0.00246 0.00016 -0.00230 4.34211 R2 4.34440 0.00000 -0.00246 0.00016 -0.00230 4.34211 R3 4.29540 0.00038 -0.00058 0.00264 0.00206 4.29746 R4 3.95477 0.00033 0.00348 -0.00007 0.00341 3.95818 R5 3.95139 0.00077 0.00056 0.00291 0.00347 3.95486 R6 4.34839 -0.00020 -0.00343 -0.00143 -0.00486 4.34354 R7 4.34839 -0.00020 -0.00343 -0.00143 -0.00486 4.34354 R8 4.29322 0.00068 -0.00083 0.00655 0.00572 4.29894 A1 1.56993 0.00043 -0.00002 0.00241 0.00239 1.57232 A2 1.92483 0.00023 0.00005 0.00147 0.00151 1.92634 A3 1.91396 0.00013 0.00033 0.00108 0.00140 1.91536 A4 1.92483 0.00023 0.00005 0.00147 0.00151 1.92634 A5 1.91396 0.00013 0.00033 0.00108 0.00140 1.91536 A6 2.13373 -0.00079 -0.00055 -0.00519 -0.00574 2.12799 A7 1.91571 0.00007 0.00003 0.00037 0.00040 1.91611 A8 1.91571 0.00007 0.00003 0.00037 0.00040 1.91611 A9 2.13747 -0.00094 -0.00075 -0.00617 -0.00692 2.13055 A10 1.56810 0.00052 0.00043 0.00314 0.00356 1.57166 A11 1.92129 0.00037 0.00031 0.00257 0.00287 1.92416 A12 1.92129 0.00037 0.00031 0.00257 0.00287 1.92416 A13 1.57256 -0.00048 -0.00021 -0.00279 -0.00300 1.56957 A14 1.57256 -0.00048 -0.00021 -0.00279 -0.00300 1.56957 D1 -0.00590 0.00008 -0.00092 -0.00202 -0.00294 -0.00884 D2 -1.95494 -0.00038 -0.00097 -0.00477 -0.00574 -1.96069 D3 1.92994 0.00040 -0.00054 0.00020 -0.00033 1.92960 D4 0.00590 -0.00008 0.00092 0.00202 0.00294 0.00884 D5 1.95494 0.00038 0.00097 0.00477 0.00574 1.96069 D6 -1.92994 -0.00040 0.00054 -0.00020 0.00033 -1.92960 D7 -1.93135 -0.00036 0.00072 0.00037 0.00109 -1.93026 D8 0.00590 -0.00008 0.00092 0.00202 0.00294 0.00884 D9 1.94990 0.00057 0.00146 0.00637 0.00784 1.95774 D10 1.93135 0.00036 -0.00072 -0.00037 -0.00109 1.93026 D11 -0.00590 0.00008 -0.00092 -0.00202 -0.00294 -0.00884 D12 -1.94990 -0.00057 -0.00146 -0.00637 -0.00784 -1.95774 Item Value Threshold Converged? Maximum Force 0.000942 0.000450 NO RMS Force 0.000412 0.000300 NO Maximum Displacement 0.020561 0.001800 NO RMS Displacement 0.005756 0.001200 NO Predicted change in Energy=-2.097452D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.632450 0.463429 0.000000 2 17 0 2.581691 2.362564 0.000000 3 13 0 1.615308 0.506220 0.000000 4 17 0 -0.008973 0.474658 -1.625984 5 17 0 -0.008973 0.474658 1.625984 6 35 0 2.767429 -1.455359 0.000000 7 35 0 -2.739119 -1.523251 0.000000 8 17 0 -2.646494 2.296180 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.622305 0.000000 3 Al 3.248040 2.092823 0.000000 4 Cl 2.297745 3.594378 2.298501 0.000000 5 Cl 2.297745 3.594378 2.298501 3.251968 0.000000 6 Br 4.800071 3.822438 2.274900 3.751959 3.751959 7 Br 2.274118 6.588670 4.804142 3.753553 3.753553 8 Cl 2.094579 5.228607 4.622436 3.594202 3.594202 6 7 8 6 Br 0.000000 7 Br 5.506966 0.000000 8 Cl 6.586699 3.820554 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.452175 1.625467 0.000000 2 17 0 -2.322118 -2.601709 0.000000 3 13 0 -0.472502 -1.622509 0.000000 4 17 0 -0.452175 0.001951 1.625984 5 17 0 -0.452175 0.001951 -1.625984 6 35 0 1.496998 -2.761035 0.000000 7 35 0 1.526802 2.745850 0.000000 8 17 0 -2.291896 2.626811 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5361794 0.2524512 0.1962913 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 87 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 42 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 826.1781565498 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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. 2 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= 7.46D-03 NBF= 82 42 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 82 42 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ss2510\Year 3\Inorganic computational Lab\Lewis acid project\Al2Cl4Br2\No Br bridge\Cs cis\C2g bridge.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001259 Ang= 0.14 deg. Initial guess 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") 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 symmetry-blocked form, NReq=45328560. 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) = -2352.41625526 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0097 2 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=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000300119 0.000274802 0.000000000 2 17 0.000345409 0.000095530 0.000000000 3 13 -0.000636736 -0.000457396 0.000000000 4 17 0.000045369 0.000080876 -0.000255523 5 17 0.000045369 0.000080876 0.000255523 6 35 0.000247866 0.000233723 0.000000000 7 35 -0.000263322 0.000019026 0.000000000 8 17 -0.000084074 -0.000327439 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000636736 RMS 0.000237741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000591011 RMS 0.000213187 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 2 3 4 5 DE= -2.88D-05 DEPred=-2.10D-05 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 1.4270D+00 6.6193D-02 Trust test= 1.38D+00 RLast= 2.21D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.06016 0.08901 0.09220 0.09471 Eigenvalues --- 0.10373 0.10956 0.11025 0.12542 0.13484 Eigenvalues --- 0.13489 0.13531 0.13554 0.16820 0.17615 Eigenvalues --- 0.20552 0.25101 0.25723 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-5.20588993D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.61198 -0.61198 Iteration 1 RMS(Cart)= 0.00443714 RMS(Int)= 0.00001453 Iteration 2 RMS(Cart)= 0.00001226 RMS(Int)= 0.00000594 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000594 ClnCor: largest displacement from symmetrization is 1.64D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34211 0.00012 -0.00141 0.00162 0.00021 4.34232 R2 4.34211 0.00012 -0.00141 0.00162 0.00021 4.34232 R3 4.29746 0.00011 0.00126 0.00050 0.00176 4.29922 R4 3.95818 -0.00025 0.00209 -0.00176 0.00033 3.95851 R5 3.95486 0.00024 0.00213 0.00035 0.00248 3.95734 R6 4.34354 0.00006 -0.00297 0.00121 -0.00176 4.34177 R7 4.34354 0.00006 -0.00297 0.00121 -0.00176 4.34177 R8 4.29894 -0.00008 0.00350 -0.00441 -0.00091 4.29803 A1 1.57232 0.00015 0.00146 0.00052 0.00197 1.57429 A2 1.92634 0.00017 0.00093 0.00086 0.00178 1.92813 A3 1.91536 0.00008 0.00085 0.00054 0.00139 1.91675 A4 1.92634 0.00017 0.00093 0.00086 0.00178 1.92813 A5 1.91536 0.00008 0.00085 0.00054 0.00139 1.91675 A6 2.12799 -0.00047 -0.00351 -0.00241 -0.00593 2.12206 A7 1.91611 0.00008 0.00024 0.00044 0.00068 1.91679 A8 1.91611 0.00008 0.00024 0.00044 0.00068 1.91679 A9 2.13055 -0.00059 -0.00423 -0.00322 -0.00746 2.12309 A10 1.57166 0.00018 0.00218 0.00071 0.00289 1.57454 A11 1.92416 0.00025 0.00175 0.00142 0.00315 1.92731 A12 1.92416 0.00025 0.00175 0.00142 0.00315 1.92731 A13 1.56957 -0.00017 -0.00183 -0.00061 -0.00244 1.56713 A14 1.56957 -0.00017 -0.00183 -0.00061 -0.00244 1.56713 D1 -0.00884 0.00005 -0.00180 0.00124 -0.00055 -0.00940 D2 -1.96069 -0.00021 -0.00352 -0.00002 -0.00354 -1.96423 D3 1.92960 0.00021 -0.00020 0.00209 0.00189 1.93150 D4 0.00884 -0.00005 0.00180 -0.00124 0.00055 0.00940 D5 1.96069 0.00021 0.00352 0.00002 0.00354 1.96423 D6 -1.92960 -0.00021 0.00020 -0.00209 -0.00189 -1.93150 D7 -1.93026 -0.00021 0.00067 -0.00205 -0.00139 -1.93165 D8 0.00884 -0.00005 0.00180 -0.00124 0.00056 0.00940 D9 1.95774 0.00032 0.00480 0.00078 0.00559 1.96333 D10 1.93026 0.00021 -0.00067 0.00205 0.00139 1.93165 D11 -0.00884 0.00005 -0.00180 0.00124 -0.00056 -0.00940 D12 -1.95774 -0.00032 -0.00480 -0.00078 -0.00559 -1.96333 Item Value Threshold Converged? Maximum Force 0.000591 0.000450 NO RMS Force 0.000213 0.000300 YES Maximum Displacement 0.014708 0.001800 NO RMS Displacement 0.004439 0.001200 NO Predicted change in Energy=-9.154851D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.630717 0.463401 0.000000 2 17 0 2.583101 2.360110 0.000000 3 13 0 1.612521 0.504479 0.000000 4 17 0 -0.008757 0.473145 -1.627666 5 17 0 -0.008757 0.473145 1.627666 6 35 0 2.775212 -1.450293 0.000000 7 35 0 -2.746161 -1.519431 0.000000 8 17 0 -2.648023 2.294541 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.621013 0.000000 3 Al 3.243498 2.094133 0.000000 4 Cl 2.297857 3.595505 2.297568 0.000000 5 Cl 2.297857 3.595505 2.297568 3.255331 0.000000 6 Br 4.803585 3.815243 2.274419 3.754916 3.754916 7 Br 2.275047 6.591803 4.805655 3.756733 3.756733 8 Cl 2.094753 5.231535 4.621316 3.596180 3.596180 6 7 8 6 Br 0.000000 7 Br 5.521806 0.000000 8 Cl 6.590544 3.815235 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.449642 1.624257 0.000000 2 17 0 -2.321002 -2.600879 0.000000 3 13 0 -0.471235 -1.619169 0.000000 4 17 0 -0.449642 0.002268 1.627666 5 17 0 -0.449642 0.002268 -1.627666 6 35 0 1.490487 -2.770095 0.000000 7 35 0 1.526453 2.751593 0.000000 8 17 0 -2.286861 2.630545 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5375963 0.2515742 0.1960074 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 87 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 42 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 826.0500503935 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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. 2 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= 7.42D-03 NBF= 82 42 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 82 42 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ss2510\Year 3\Inorganic computational Lab\Lewis acid project\Al2Cl4Br2\No Br bridge\Cs cis\C2g bridge.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000490 Ang= 0.06 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=45328560. 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) = -2352.41626536 A.U. after 8 cycles NFock= 8 Conv=0.22D-08 -V/T= 2.0097 2 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=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000233039 0.000143139 0.000000000 2 17 0.000016866 -0.000115348 0.000000000 3 13 0.000096094 0.000075067 0.000000000 4 17 -0.000051441 0.000031818 -0.000006239 5 17 -0.000051441 0.000031818 0.000006239 6 35 0.000117336 -0.000008315 0.000000000 7 35 0.000007454 0.000124999 0.000000000 8 17 0.000098169 -0.000283180 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000283180 RMS 0.000097893 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000295298 RMS 0.000091955 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 2 3 4 5 6 DE= -1.01D-05 DEPred=-9.15D-06 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 1.62D-02 DXNew= 1.4270D+00 4.8572D-02 Trust test= 1.10D+00 RLast= 1.62D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00231 0.05594 0.08073 0.09429 0.09471 Eigenvalues --- 0.10393 0.10875 0.10950 0.12972 0.13525 Eigenvalues --- 0.13529 0.13592 0.13593 0.16776 0.17593 Eigenvalues --- 0.18520 0.25172 0.27023 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-6.89002113D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.16985 -0.22407 0.05422 Iteration 1 RMS(Cart)= 0.00138165 RMS(Int)= 0.00000052 Iteration 2 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000008 ClnCor: largest displacement from symmetrization is 2.76D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34232 0.00003 0.00016 0.00011 0.00027 4.34259 R2 4.34232 0.00003 0.00016 0.00011 0.00027 4.34259 R3 4.29922 -0.00011 0.00019 -0.00129 -0.00110 4.29811 R4 3.95851 -0.00030 -0.00013 -0.00135 -0.00148 3.95702 R5 3.95734 -0.00009 0.00023 -0.00032 -0.00009 3.95725 R6 4.34177 0.00010 -0.00004 0.00062 0.00059 4.34236 R7 4.34177 0.00010 -0.00004 0.00062 0.00059 4.34236 R8 4.29803 0.00007 -0.00046 0.00153 0.00106 4.29909 A1 1.57429 -0.00010 0.00021 -0.00032 -0.00012 1.57417 A2 1.92813 0.00007 0.00022 0.00028 0.00050 1.92863 A3 1.91675 0.00004 0.00016 0.00021 0.00037 1.91712 A4 1.92813 0.00007 0.00022 0.00028 0.00050 1.92863 A5 1.91675 0.00004 0.00016 0.00021 0.00037 1.91712 A6 2.12206 -0.00011 -0.00070 -0.00057 -0.00127 2.12079 A7 1.91679 0.00005 0.00009 0.00014 0.00023 1.91703 A8 1.91679 0.00005 0.00009 0.00014 0.00023 1.91703 A9 2.12309 -0.00017 -0.00089 -0.00088 -0.00177 2.12132 A10 1.57454 -0.00013 0.00030 -0.00056 -0.00026 1.57428 A11 1.92731 0.00011 0.00038 0.00064 0.00102 1.92833 A12 1.92731 0.00011 0.00038 0.00064 0.00102 1.92833 A13 1.56713 0.00012 -0.00025 0.00045 0.00020 1.56733 A14 1.56713 0.00012 -0.00025 0.00045 0.00020 1.56733 D1 -0.00940 0.00002 0.00007 0.00064 0.00070 -0.00870 D2 -1.96423 -0.00002 -0.00029 0.00042 0.00013 -1.96410 D3 1.93150 0.00003 0.00034 0.00077 0.00111 1.93260 D4 0.00940 -0.00002 -0.00007 -0.00064 -0.00070 0.00870 D5 1.96423 0.00002 0.00029 -0.00042 -0.00013 1.96410 D6 -1.93150 -0.00003 -0.00034 -0.00077 -0.00111 -1.93260 D7 -1.93165 -0.00003 -0.00030 -0.00059 -0.00088 -1.93253 D8 0.00940 -0.00002 -0.00006 -0.00064 -0.00070 0.00870 D9 1.96333 0.00006 0.00052 -0.00007 0.00045 1.96378 D10 1.93165 0.00003 0.00030 0.00059 0.00088 1.93253 D11 -0.00940 0.00002 0.00006 0.00064 0.00070 -0.00870 D12 -1.96333 -0.00006 -0.00052 0.00007 -0.00045 -1.96378 Item Value Threshold Converged? Maximum Force 0.000295 0.000450 YES RMS Force 0.000092 0.000300 YES Maximum Displacement 0.003952 0.001800 NO RMS Displacement 0.001381 0.001200 NO Predicted change in Energy=-8.986906D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.631248 0.463538 0.000000 2 17 0 2.584877 2.358922 0.000000 3 13 0 1.612636 0.504212 0.000000 4 17 0 -0.009095 0.473884 -1.627671 5 17 0 -0.009095 0.473884 1.627671 6 35 0 2.777303 -1.450036 0.000000 7 35 0 -2.747130 -1.518379 0.000000 8 17 0 -2.649828 2.293072 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.622574 0.000000 3 Al 3.244139 2.094087 0.000000 4 Cl 2.297999 3.596022 2.297879 0.000000 5 Cl 2.297999 3.596022 2.297879 3.255343 0.000000 6 Br 4.805943 3.813816 2.274981 3.756967 3.756967 7 Br 2.274464 6.592705 4.806083 3.757028 3.757028 8 Cl 2.093967 5.235119 4.622620 3.596140 3.596140 6 7 8 6 Br 0.000000 7 Br 5.524855 0.000000 8 Cl 6.592769 3.812693 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.450238 1.624755 0.000000 2 17 0 -2.318693 -2.603373 0.000000 3 13 0 -0.470222 -1.619322 0.000000 4 17 0 -0.450238 0.002569 1.627671 5 17 0 -0.450238 0.002569 -1.627671 6 35 0 1.491415 -2.771501 0.000000 7 35 0 1.524522 2.753255 0.000000 8 17 0 -2.286231 2.631645 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5379879 0.2513187 0.1959044 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 87 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 42 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 825.9830114022 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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. 2 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= 7.42D-03 NBF= 82 42 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 82 42 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ss2510\Year 3\Inorganic computational Lab\Lewis acid project\Al2Cl4Br2\No Br bridge\Cs cis\C2g bridge.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000189 Ang= -0.02 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=45328560. 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) = -2352.41626647 A.U. after 7 cycles NFock= 7 Conv=0.42D-08 -V/T= 2.0097 2 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=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000068069 0.000064562 0.000000000 2 17 -0.000010115 -0.000076806 0.000000000 3 13 0.000139885 -0.000022530 0.000000000 4 17 -0.000009579 0.000006889 0.000045960 5 17 -0.000009579 0.000006889 -0.000045960 6 35 -0.000016499 0.000089407 0.000000000 7 35 -0.000032655 -0.000034589 0.000000000 8 17 0.000006611 -0.000033822 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000139885 RMS 0.000046142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105394 RMS 0.000046469 Search for a local minimum. Step number 7 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 2 3 4 5 6 7 DE= -1.11D-06 DEPred=-8.99D-07 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 4.44D-03 DXNew= 1.4270D+00 1.3320D-02 Trust test= 1.23D+00 RLast= 4.44D-03 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00230 0.05309 0.07458 0.09471 0.10388 Eigenvalues --- 0.10445 0.10950 0.11291 0.13244 0.13526 Eigenvalues --- 0.13526 0.13594 0.13594 0.15631 0.16880 Eigenvalues --- 0.17772 0.25091 0.25908 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-1.80013526D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.16838 -0.05532 -0.22030 0.10724 Iteration 1 RMS(Cart)= 0.00078515 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000015 RMS(Int)= 0.00000082 ClnCor: largest displacement from symmetrization is 1.37D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34259 0.00001 0.00032 -0.00010 0.00021 4.34280 R2 4.34259 0.00001 0.00032 -0.00010 0.00021 4.34280 R3 4.29811 0.00005 -0.00021 0.00065 0.00044 4.29855 R4 3.95702 -0.00003 -0.00058 0.00011 -0.00047 3.95655 R5 3.95725 -0.00007 -0.00011 -0.00019 -0.00029 3.95696 R6 4.34236 0.00003 0.00042 -0.00006 0.00036 4.34272 R7 4.34236 0.00003 0.00042 -0.00006 0.00036 4.34272 R8 4.29909 -0.00009 -0.00054 -0.00004 -0.00058 4.29851 A1 1.57417 -0.00010 -0.00005 -0.00040 -0.00045 1.57372 A2 1.92863 0.00003 0.00012 0.00012 0.00024 1.92887 A3 1.91712 0.00002 0.00007 0.00012 0.00019 1.91731 A4 1.92863 0.00003 0.00012 0.00012 0.00024 1.92887 A5 1.91712 0.00002 0.00007 0.00012 0.00019 1.91731 A6 2.12079 -0.00002 -0.00027 -0.00014 -0.00041 2.12039 A7 1.91703 0.00003 0.00007 0.00011 0.00018 1.91721 A8 1.91703 0.00003 0.00007 0.00011 0.00018 1.91721 A9 2.12132 -0.00006 -0.00040 -0.00036 -0.00076 2.12057 A10 1.57428 -0.00011 -0.00010 -0.00042 -0.00051 1.57376 A11 1.92833 0.00005 0.00022 0.00028 0.00050 1.92884 A12 1.92833 0.00005 0.00022 0.00028 0.00050 1.92884 A13 1.56733 0.00010 0.00008 0.00041 0.00048 1.56781 A14 1.56733 0.00010 0.00008 0.00041 0.00048 1.56781 D1 -0.00870 0.00000 0.00037 -0.00006 0.00031 -0.00838 D2 -1.96410 0.00001 0.00024 -0.00004 0.00020 -1.96391 D3 1.93260 -0.00001 0.00044 -0.00007 0.00037 1.93297 D4 0.00870 0.00000 -0.00037 0.00006 -0.00031 0.00838 D5 1.96410 -0.00001 -0.00024 0.00004 -0.00020 1.96391 D6 -1.93260 0.00001 -0.00044 0.00007 -0.00037 -1.93297 D7 -1.93253 0.00000 -0.00042 0.00009 -0.00034 -1.93287 D8 0.00870 0.00000 -0.00037 0.00006 -0.00031 0.00838 D9 1.96378 0.00001 -0.00013 0.00023 0.00010 1.96388 D10 1.93253 0.00000 0.00042 -0.00009 0.00034 1.93287 D11 -0.00870 0.00000 0.00037 -0.00006 0.00031 -0.00838 D12 -1.96378 -0.00001 0.00013 -0.00023 -0.00010 -1.96388 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000046 0.000300 YES Maximum Displacement 0.002257 0.001800 NO RMS Displacement 0.000785 0.001200 YES Predicted change in Energy=-2.388845D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.631793 0.463634 0.000000 2 17 0 2.586071 2.358224 0.000000 3 13 0 1.613096 0.504076 0.000000 4 17 0 -0.009197 0.474222 -1.627388 5 17 0 -0.009197 0.474222 1.627388 6 35 0 2.778234 -1.449536 0.000000 7 35 0 -2.747976 -1.518379 0.000000 8 17 0 -2.650820 2.292635 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.623835 0.000000 3 Al 3.245141 2.093931 0.000000 4 Cl 2.298112 3.596286 2.298068 0.000000 5 Cl 2.298112 3.596286 2.298068 3.254775 0.000000 6 Br 4.807137 3.812606 2.274675 3.757527 3.757527 7 Br 2.274696 6.593945 4.807210 3.757627 3.757627 8 Cl 2.093719 5.237301 4.623842 3.596274 3.596274 6 7 8 6 Br 0.000000 7 Br 5.526639 0.000000 8 Cl 6.593820 3.812252 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.450521 1.625245 0.000000 2 17 0 -2.317549 -2.604891 0.000000 3 13 0 -0.469789 -1.619839 0.000000 4 17 0 -0.450521 0.002614 1.627388 5 17 0 -0.450521 0.002614 -1.627388 6 35 0 1.491384 -2.772205 0.000000 7 35 0 1.524167 2.754337 0.000000 8 17 0 -2.286131 2.632316 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5381848 0.2511688 0.1958296 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 87 symmetry adapted cartesian basis functions of A' symmetry. There are 43 symmetry adapted cartesian basis functions of A" symmetry. There are 82 symmetry adapted basis functions of A' symmetry. There are 42 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 825.9327861358 Hartrees. Warning! Br atom 6 may be hypervalent but has no d functions. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 7 SFac= 1.31D+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. 2 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= 7.43D-03 NBF= 82 42 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 82 42 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ss2510\Year 3\Inorganic computational Lab\Lewis acid project\Al2Cl4Br2\No Br bridge\Cs cis\C2g bridge.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000062 Ang= -0.01 deg. Initial guess 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") Keep R1 ints in memory in symmetry-blocked form, NReq=45328560. 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) = -2352.41626675 A.U. after 6 cycles NFock= 6 Conv=0.59D-08 -V/T= 2.0097 2 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=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000016618 -0.000043850 0.000000000 2 17 -0.000004041 -0.000018604 0.000000000 3 13 0.000041482 0.000008723 0.000000000 4 17 -0.000002961 -0.000003457 0.000037901 5 17 -0.000002961 -0.000003457 -0.000037901 6 35 -0.000002319 0.000011235 0.000000000 7 35 0.000009636 0.000010471 0.000000000 8 17 -0.000022217 0.000038939 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043850 RMS 0.000020017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000048690 RMS 0.000019741 Search for a local minimum. Step number 8 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 2 3 4 5 6 7 8 DE= -2.85D-07 DEPred=-2.39D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 2.14D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00231 0.05412 0.07292 0.09471 0.10271 Eigenvalues --- 0.10683 0.10951 0.12196 0.13255 0.13348 Eigenvalues --- 0.13520 0.13520 0.13589 0.13590 0.16833 Eigenvalues --- 0.17923 0.22693 0.25663 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.25197216D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.42567 -0.43432 -0.06180 0.10668 -0.03623 Iteration 1 RMS(Cart)= 0.00031139 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000011 ClnCor: largest displacement from symmetrization is 1.97D-12 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34280 0.00000 -0.00001 0.00003 0.00002 4.34283 R2 4.34280 0.00000 -0.00001 0.00003 0.00002 4.34283 R3 4.29855 -0.00001 0.00015 -0.00031 -0.00017 4.29839 R4 3.95655 0.00004 -0.00009 0.00028 0.00019 3.95674 R5 3.95696 -0.00002 -0.00017 0.00003 -0.00014 3.95682 R6 4.34272 0.00000 0.00010 0.00002 0.00011 4.34283 R7 4.34272 0.00000 0.00010 0.00002 0.00011 4.34283 R8 4.29851 -0.00001 0.00002 -0.00011 -0.00009 4.29842 A1 1.57372 -0.00005 -0.00024 -0.00008 -0.00033 1.57340 A2 1.92887 0.00000 0.00003 0.00000 0.00003 1.92891 A3 1.91731 0.00001 0.00003 0.00006 0.00009 1.91739 A4 1.92887 0.00000 0.00003 0.00000 0.00003 1.92891 A5 1.91731 0.00001 0.00003 0.00006 0.00009 1.91739 A6 2.12039 0.00000 0.00005 -0.00005 0.00000 2.12039 A7 1.91721 0.00001 0.00004 0.00005 0.00009 1.91730 A8 1.91721 0.00001 0.00004 0.00005 0.00009 1.91730 A9 2.12057 -0.00001 -0.00003 -0.00011 -0.00014 2.12043 A10 1.57376 -0.00005 -0.00029 -0.00008 -0.00037 1.57339 A11 1.92884 0.00001 0.00009 0.00005 0.00014 1.92897 A12 1.92884 0.00001 0.00009 0.00005 0.00014 1.92897 A13 1.56781 0.00005 0.00027 0.00008 0.00035 1.56816 A14 1.56781 0.00005 0.00027 0.00008 0.00035 1.56816 D1 -0.00838 0.00000 0.00006 -0.00006 0.00000 -0.00838 D2 -1.96391 0.00001 0.00012 -0.00003 0.00009 -1.96381 D3 1.93297 -0.00001 0.00000 -0.00002 -0.00002 1.93295 D4 0.00838 0.00000 -0.00006 0.00006 0.00000 0.00838 D5 1.96391 -0.00001 -0.00012 0.00003 -0.00009 1.96381 D6 -1.93297 0.00001 0.00000 0.00002 0.00002 -1.93295 D7 -1.93287 0.00000 0.00000 0.00003 0.00003 -1.93284 D8 0.00838 0.00000 -0.00006 0.00006 0.00000 0.00838 D9 1.96388 0.00000 -0.00007 0.00009 0.00002 1.96389 D10 1.93287 0.00000 0.00000 -0.00003 -0.00003 1.93284 D11 -0.00838 0.00000 0.00006 -0.00006 0.00000 -0.00838 D12 -1.96388 0.00000 0.00007 -0.00009 -0.00002 -1.96389 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000819 0.001800 YES RMS Displacement 0.000311 0.001200 YES Predicted change in Energy=-4.099250D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.2981 -DE/DX = 0.0 ! ! R2 R(1,5) 2.2981 -DE/DX = 0.0 ! ! R3 R(1,7) 2.2747 -DE/DX = 0.0 ! ! R4 R(1,8) 2.0937 -DE/DX = 0.0 ! ! R5 R(2,3) 2.0939 -DE/DX = 0.0 ! ! R6 R(3,4) 2.2981 -DE/DX = 0.0 ! ! R7 R(3,5) 2.2981 -DE/DX = 0.0 ! ! R8 R(3,6) 2.2747 -DE/DX = 0.0 ! ! A1 A(4,1,5) 90.1677 -DE/DX = 0.0 ! ! A2 A(4,1,7) 110.5162 -DE/DX = 0.0 ! ! A3 A(4,1,8) 109.8536 -DE/DX = 0.0 ! ! A4 A(5,1,7) 110.5162 -DE/DX = 0.0 ! ! A5 A(5,1,8) 109.8536 -DE/DX = 0.0 ! ! A6 A(7,1,8) 121.4894 -DE/DX = 0.0 ! ! A7 A(2,3,4) 109.8481 -DE/DX = 0.0 ! ! A8 A(2,3,5) 109.8481 -DE/DX = 0.0 ! ! A9 A(2,3,6) 121.4995 -DE/DX = 0.0 ! ! A10 A(4,3,5) 90.17 -DE/DX = 0.0 ! ! A11 A(4,3,6) 110.5142 -DE/DX = 0.0 ! ! A12 A(5,3,6) 110.5142 -DE/DX = 0.0 ! ! A13 A(1,4,3) 89.8291 -DE/DX = 0.0 ! ! A14 A(1,5,3) 89.8291 -DE/DX = 0.0 ! ! D1 D(5,1,4,3) -0.4804 -DE/DX = 0.0 ! ! D2 D(7,1,4,3) -112.5235 -DE/DX = 0.0 ! ! D3 D(8,1,4,3) 110.7511 -DE/DX = 0.0 ! ! D4 D(4,1,5,3) 0.4804 -DE/DX = 0.0 ! ! D5 D(7,1,5,3) 112.5235 -DE/DX = 0.0 ! ! D6 D(8,1,5,3) -110.7511 -DE/DX = 0.0 ! ! D7 D(2,3,4,1) -110.7453 -DE/DX = 0.0 ! ! D8 D(5,3,4,1) 0.4804 -DE/DX = 0.0 ! ! D9 D(6,3,4,1) 112.522 -DE/DX = 0.0 ! ! D10 D(2,3,5,1) 110.7453 -DE/DX = 0.0 ! ! D11 D(4,3,5,1) -0.4804 -DE/DX = 0.0 ! ! D12 D(6,3,5,1) -112.522 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.631793 0.463634 0.000000 2 17 0 2.586071 2.358224 0.000000 3 13 0 1.613096 0.504076 0.000000 4 17 0 -0.009197 0.474222 -1.627388 5 17 0 -0.009197 0.474222 1.627388 6 35 0 2.778234 -1.449536 0.000000 7 35 0 -2.747976 -1.518379 0.000000 8 17 0 -2.650820 2.292635 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Cl 4.623835 0.000000 3 Al 3.245141 2.093931 0.000000 4 Cl 2.298112 3.596286 2.298068 0.000000 5 Cl 2.298112 3.596286 2.298068 3.254775 0.000000 6 Br 4.807137 3.812606 2.274675 3.757527 3.757527 7 Br 2.274696 6.593945 4.807210 3.757627 3.757627 8 Cl 2.093719 5.237301 4.623842 3.596274 3.596274 6 7 8 6 Br 0.000000 7 Br 5.526639 0.000000 8 Cl 6.593820 3.812252 0.000000 Stoichiometry Al2Br2Cl4 Framework group CS[SG(Al2Br2Cl2),X(Cl2)] Deg. of freedom 12 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.450521 1.625245 0.000000 2 17 0 -2.317549 -2.604891 0.000000 3 13 0 -0.469789 -1.619839 0.000000 4 17 0 -0.450521 0.002614 1.627388 5 17 0 -0.450521 0.002614 -1.627388 6 35 0 1.491384 -2.772205 0.000000 7 35 0 1.524167 2.754337 0.000000 8 17 0 -2.286131 2.632316 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5381848 0.2511688 0.1958296 ********************************************************************** 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 -- -101.59184-101.59182-101.53726-101.53725 -56.16348 Alpha occ. eigenvalues -- -56.16346 -9.52757 -9.52751 -9.47102 -9.47099 Alpha occ. eigenvalues -- -7.28554 -7.28552 -7.28466 -7.28465 -7.28123 Alpha occ. eigenvalues -- -7.28120 -7.23064 -7.23062 -7.22598 -7.22596 Alpha occ. eigenvalues -- -7.22576 -7.22574 -4.25132 -4.25131 -2.80531 Alpha occ. eigenvalues -- -2.80530 -2.80452 -2.80449 -2.80281 -2.80280 Alpha occ. eigenvalues -- -0.91067 -0.88777 -0.83720 -0.83565 -0.78015 Alpha occ. eigenvalues -- -0.77941 -0.51122 -0.50848 -0.46393 -0.43579 Alpha occ. eigenvalues -- -0.42582 -0.41241 -0.41200 -0.40143 -0.38668 Alpha occ. eigenvalues -- -0.37258 -0.35484 -0.35258 -0.35064 -0.34941 Alpha occ. eigenvalues -- -0.32293 -0.32277 -0.31973 -0.31904 Alpha virt. eigenvalues -- -0.06380 -0.04770 -0.03206 0.01411 0.01947 Alpha virt. eigenvalues -- 0.02806 0.03031 0.05136 0.08363 0.11545 Alpha virt. eigenvalues -- 0.13387 0.14620 0.14933 0.17130 0.18198 Alpha virt. eigenvalues -- 0.19679 0.27896 0.32834 0.32999 0.33493 Alpha virt. eigenvalues -- 0.33674 0.34868 0.37521 0.37703 0.37834 Alpha virt. eigenvalues -- 0.40930 0.43209 0.43770 0.47851 0.47932 Alpha virt. eigenvalues -- 0.50575 0.51285 0.52098 0.53703 0.54152 Alpha virt. eigenvalues -- 0.54403 0.55278 0.55283 0.58693 0.61770 Alpha virt. eigenvalues -- 0.61981 0.63111 0.64141 0.65060 0.65095 Alpha virt. eigenvalues -- 0.66710 0.69183 0.74047 0.79893 0.80704 Alpha virt. eigenvalues -- 0.81568 0.84439 0.84529 0.85543 0.85675 Alpha virt. eigenvalues -- 0.85769 0.86033 0.89705 0.95226 0.95325 Alpha virt. eigenvalues -- 0.97358 0.97543 1.05753 1.06519 1.09202 Alpha virt. eigenvalues -- 1.14466 1.25502 1.25849 19.15926 19.51539 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.290114 -0.004530 -0.043794 0.199060 0.199060 -0.002331 2 Cl -0.004530 16.823677 0.420037 -0.018418 -0.018418 -0.017281 3 Al -0.043794 0.420037 11.290084 0.199071 0.199071 0.449383 4 Cl 0.199060 -0.018418 0.199071 16.883951 -0.050029 -0.018074 5 Cl 0.199060 -0.018418 0.199071 -0.050029 16.883951 -0.018074 6 Br -0.002331 -0.017281 0.449383 -0.018074 -0.018074 6.755248 7 Br 0.449379 -0.000003 -0.002333 -0.018070 -0.018070 0.000005 8 Cl 0.420110 0.000022 -0.004529 -0.018416 -0.018416 -0.000003 7 8 1 Al 0.449379 0.420110 2 Cl -0.000003 0.000022 3 Al -0.002333 -0.004529 4 Cl -0.018070 -0.018416 5 Cl -0.018070 -0.018416 6 Br 0.000005 -0.000003 7 Br 6.755289 -0.017295 8 Cl -0.017295 16.823457 Mulliken charges: 1 1 Al 0.492932 2 Cl -0.185086 3 Al 0.493010 4 Cl -0.159076 5 Cl -0.159076 6 Br -0.148872 7 Br -0.148902 8 Cl -0.184930 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.492932 2 Cl -0.185086 3 Al 0.493010 4 Cl -0.159076 5 Cl -0.159076 6 Br -0.148872 7 Br -0.148902 8 Cl -0.184930 Electronic spatial extent (au): = 2830.1952 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1669 Y= 0.0012 Z= 0.0000 Tot= 0.1669 Quadrupole moment (field-independent basis, Debye-Ang): XX= -114.5121 YY= -116.8723 ZZ= -102.9047 XY= -0.0174 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0824 YY= -5.4426 ZZ= 8.5250 XY= -0.0174 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 115.0368 YYY= -0.6690 ZZZ= 0.0000 XYY= 37.7963 XXY= -0.2258 XXZ= 0.0000 XZZ= 32.7072 YZZ= -0.1929 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1427.4098 YYYY= -3098.2875 ZZZZ= -521.4014 XXXY= -5.2553 XXXZ= 0.0000 YYYX= -4.7805 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -767.7307 XXZZ= -330.3955 YYZZ= -572.9037 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -1.4519 N-N= 8.259327861358D+02 E-N=-7.235291489898D+03 KE= 2.329923220751D+03 Symmetry A' KE= 1.735905521331D+03 Symmetry A" KE= 5.940176994195D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP69|FOpt|RB3LYP|Gen|Al2Br2Cl4|SS2510|18-N ov-2013|0||# opt b3lyp/gen geom=connectivity gfinput pseudo=read||Cs|| 0,1|Al,-1.6317931233,0.4636342174,0.|Cl,2.5860710512,2.3582242336,0.|A l,1.6130957266,0.504075877,0.|Cl,-0.0091969159,0.4742218995,-1.6273875 166|Cl,-0.0091969159,0.4742218995,1.6273875166|Br,2.7782343197,-1.4495 357648,0.|Br,-2.7479758378,-1.5183792355,0.|Cl,-2.6508196247,2.2926346 734,0.||Version=EM64W-G09RevD.01|State=1-A'|HF=-2352.4162668|RMSD=5.92 4e-009|RMSF=2.002e-005|Dipole=-0.0008902,0.0656699,0.|Quadrupole=-4.04 62174,-2.291922,6.3381393,-0.0244011,0.,0.|PG=CS [SG(Al2Br2Cl2),X(Cl2) ]||@ A ROPE OVER THE TOP OF A FENCE HAS THE SAME LENGTH ON EACH SIDE. WEIGHS 1/3 POUND PER FOOT. ON ONE END HANGS A MONKEY HOLDING A BANANA, AND ON THE OTHER END A WEIGHT EQUAL TO THE WEIGHT OF THE MONKEY. THE BANANA WEIGHS TWO OUNCES PER INCH. THE ROPE IS AS LONG AS THE AGE OF THE MONKEY, AND THE WEIGHT OF THE MONKEY (IN OUNCES) IS AS MUCH AS THE AGE OF THE MONKEY'S MOTHER. THE COMBINED AGES OF MONKEY AND MOTHER ARE THIRTY YEARS. HALF THE WEIGHT OF THE MONKEY, PLUS THE WEIGHT OF THE BANANA, IS ONE FOURTH AS MUCH AS THE WEIGHT OF THE WEIGHT AND THE ROPE. THE MONKEY'S MOTHER IS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS 3 TIMES AS OLD AS ITS MOTHER WAS WHEN SHE WAS HALF AS OLD AS THE MONKEY WILL BE WHEN IT IS AS OLD AS ITS MOTHER WILL BE WHEN SHE IS 4 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS TWICE AS OLD AS ITS MOTHER WAS WHEN SHE WAS ONE THIRD AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS AS OLD AS ITS MOTHER WAS WHEN SHE WAS 3 TIMES AS OLD AS THE MONKEY WAS WHEN IT WAS ONE FOURTH WAS OLD AS IT IS NOW. HOW LONG IS THE BANANA? Job cpu time: 0 days 0 hours 2 minutes 35.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 18 14:35:06 2013.