Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3652. 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 20-Oct-2014 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LAB WEEK\Al2Cl2Br2_5th_Iso_Op t.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; --------------------------------- Al2Cl2Br2 5th Isomer Optimisation --------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl 0. 0. 1.09126 Cl 0. 0. -1.09126 Cl -2.12798 -1.4056 0. Cl 2.12798 1.4056 0. Br -0.61348 2.62071 0. Br 0.61348 -2.62071 0. Al -0.41303 -1.00995 0. Al 0.41303 1.00995 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 1.5432 estimate D2E/DX2 ! ! R2 R(1,8) 1.5432 estimate D2E/DX2 ! ! R3 R(2,7) 1.5432 estimate D2E/DX2 ! ! R4 R(2,8) 1.5432 estimate D2E/DX2 ! ! R5 R(3,7) 1.76 estimate D2E/DX2 ! ! R6 R(4,8) 1.76 estimate D2E/DX2 ! ! R7 R(5,8) 1.91 estimate D2E/DX2 ! ! R8 R(6,7) 1.91 estimate D2E/DX2 ! ! A1 A(7,1,8) 89.994 estimate D2E/DX2 ! ! A2 A(7,2,8) 89.994 estimate D2E/DX2 ! ! A3 A(1,7,2) 90.006 estimate D2E/DX2 ! ! A4 A(1,7,3) 114.0738 estimate D2E/DX2 ! ! A5 A(1,7,6) 114.0838 estimate D2E/DX2 ! ! A6 A(2,7,3) 114.0738 estimate D2E/DX2 ! ! A7 A(2,7,6) 114.0838 estimate D2E/DX2 ! ! A8 A(3,7,6) 109.5177 estimate D2E/DX2 ! ! A9 A(1,8,2) 90.006 estimate D2E/DX2 ! ! A10 A(1,8,4) 114.0738 estimate D2E/DX2 ! ! A11 A(1,8,5) 114.0838 estimate D2E/DX2 ! ! A12 A(2,8,4) 114.0738 estimate D2E/DX2 ! ! A13 A(2,8,5) 114.0838 estimate D2E/DX2 ! ! A14 A(4,8,5) 109.5177 estimate D2E/DX2 ! ! D1 D(8,1,7,2) 0.0 estimate D2E/DX2 ! ! D2 D(8,1,7,3) -116.5399 estimate D2E/DX2 ! ! D3 D(8,1,7,6) 116.5532 estimate D2E/DX2 ! ! D4 D(7,1,8,2) 0.0 estimate D2E/DX2 ! ! D5 D(7,1,8,4) -116.5399 estimate D2E/DX2 ! ! D6 D(7,1,8,5) 116.5532 estimate D2E/DX2 ! ! D7 D(8,2,7,1) 0.0 estimate D2E/DX2 ! ! D8 D(8,2,7,3) 116.5399 estimate D2E/DX2 ! ! D9 D(8,2,7,6) -116.5532 estimate D2E/DX2 ! ! D10 D(7,2,8,1) 0.0 estimate D2E/DX2 ! ! D11 D(7,2,8,4) 116.5399 estimate D2E/DX2 ! ! D12 D(7,2,8,5) -116.5532 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.091259 2 17 0 0.000000 0.000000 -1.091259 3 17 0 -2.127980 -1.405595 0.000000 4 17 0 2.127980 1.405595 0.000000 5 35 0 -0.613478 2.620709 0.000000 6 35 0 0.613478 -2.620709 0.000000 7 13 0 -0.413026 -1.009954 0.000000 8 13 0 0.413026 1.009954 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 2.182518 0.000000 3 Cl 2.773958 2.773958 0.000000 4 Cl 2.773958 2.773958 5.100587 0.000000 5 Br 2.904361 2.904361 4.301725 2.998682 0.000000 6 Br 2.904361 2.904361 2.998682 4.301725 5.383110 7 Al 1.543193 1.543193 1.760000 3.505936 3.636192 8 Al 1.543193 1.543193 3.505936 1.760000 1.910037 6 7 8 6 Br 0.000000 7 Al 1.910037 0.000000 8 Al 3.636192 2.182290 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.091259 2 17 0 0.000000 0.000000 -1.091259 3 17 0 1.437586 2.106501 0.000000 4 17 0 -1.437586 -2.106501 0.000000 5 35 0 1.559834 -2.193487 0.000000 6 35 0 -1.559834 2.193487 0.000000 7 13 0 0.000000 1.091145 0.000000 8 13 0 0.000000 -1.091145 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0797616 0.3713049 0.3039753 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 17 No pseudopotential on this center. 2 17 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 6 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 7 13 No pseudopotential on this center. 8 13 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 6 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 8 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 1104.0354001894 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 720 LenP2D= 4690. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 9.99D-04 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (BU) (AG) (AG) (AU) (AG) (BU) (BU) (BG) (AG) (AU) (BU) (BG) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (BG) (AG) (BU) (AU) (AG) (AG) (BU) (AU) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (AG) (BU) (BU) (AU) (AG) (BG) (AU) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BG) (AG) (BU) (BU) (AU) (BG) (AG) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (BU) (AU) (BU) (AG) (BG) (BG) (AU) (BU) (AG) (AG) (BU) (AU) (BU) (AG) (BG) (AG) (AU) (BU) (BG) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AU) (BG) (AG) (AG) (BU) (AU) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=37730252. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2350.88042530 A.U. after 13 cycles NFock= 13 Conv=0.47D-08 -V/T= 2.0042 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (BU) (BU) (AG) (AG) (AU) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AG) (AG) (AU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (BG) (BG) (AG) (AU) (BU) (AG) (AU) (AG) (BU) (BG) (BU) (AU) (BG) (AG) (BU) Virtual (AG) (AG) (BU) (BU) (AU) (BG) (AG) (AU) (BU) (BU) (AG) (AG) (AG) (AU) (BU) (BG) (BU) (AU) (AG) (BG) (BG) (BU) (AG) (AG) (BU) (AU) (BG) (BU) (AU) (AG) (BU) (BU) (BG) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (AU) (BU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AU) (AG) (BG) (AG) (BU) (AU) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.55407-101.55404-101.50408-101.50406 -56.03555 Alpha occ. eigenvalues -- -56.03550 -9.54466 -9.54459 -9.44928 -9.44924 Alpha occ. eigenvalues -- -7.29801 -7.29790 -7.29759 -7.29758 -7.29167 Alpha occ. eigenvalues -- -7.29162 -7.20701 -7.20701 -7.20376 -7.20375 Alpha occ. eigenvalues -- -7.20339 -7.20339 -4.22568 -4.22464 -2.78605 Alpha occ. eigenvalues -- -2.77853 -2.77805 -2.77760 -2.76433 -2.76364 Alpha occ. eigenvalues -- -1.13049 -0.97319 -0.87182 -0.85559 -0.80255 Alpha occ. eigenvalues -- -0.79073 -0.62269 -0.60424 -0.59094 -0.57049 Alpha occ. eigenvalues -- -0.48697 -0.43912 -0.41543 -0.41486 -0.39541 Alpha occ. eigenvalues -- -0.37487 -0.37183 -0.36422 -0.34625 -0.34274 Alpha occ. eigenvalues -- -0.33171 -0.30719 -0.30174 -0.29851 Alpha virt. eigenvalues -- 0.02692 0.04943 0.05340 0.05873 0.06541 Alpha virt. eigenvalues -- 0.08354 0.09536 0.10905 0.10996 0.12116 Alpha virt. eigenvalues -- 0.12678 0.19313 0.21080 0.21182 0.23040 Alpha virt. eigenvalues -- 0.24653 0.26775 0.27258 0.27355 0.29188 Alpha virt. eigenvalues -- 0.29843 0.30043 0.32487 0.33828 0.34808 Alpha virt. eigenvalues -- 0.45259 0.46335 0.48422 0.49853 0.50675 Alpha virt. eigenvalues -- 0.50973 0.53769 0.53847 0.54632 0.61364 Alpha virt. eigenvalues -- 0.61666 0.63169 0.64042 0.65605 0.69149 Alpha virt. eigenvalues -- 0.70483 0.71604 0.71751 0.75755 0.83028 Alpha virt. eigenvalues -- 0.83418 0.85989 0.87083 0.88993 0.91525 Alpha virt. eigenvalues -- 0.93955 0.94339 0.96659 0.98520 1.05798 Alpha virt. eigenvalues -- 1.08800 1.15525 1.15931 1.18874 1.28747 Alpha virt. eigenvalues -- 1.31635 1.37079 1.44966 1.47645 1.50860 Alpha virt. eigenvalues -- 1.61749 1.82656 1.88824 19.64090 19.89597 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.067130 -0.224333 -0.065934 -0.065934 -0.062827 -0.062827 2 Cl -0.224333 16.067130 -0.065934 -0.065934 -0.062827 -0.062827 3 Cl -0.065934 -0.065934 16.629756 -0.000537 -0.000498 -0.088280 4 Cl -0.065934 -0.065934 -0.000537 16.629756 -0.088280 -0.000498 5 Br -0.062827 -0.062827 -0.000498 -0.088280 6.512607 -0.000616 6 Br -0.062827 -0.062827 -0.088280 -0.000498 -0.000616 6.512607 7 Al 0.334244 0.334244 0.532398 0.004566 0.044352 0.566550 8 Al 0.334244 0.334244 0.004566 0.532398 0.566550 0.044352 7 8 1 Cl 0.334244 0.334244 2 Cl 0.334244 0.334244 3 Cl 0.532398 0.004566 4 Cl 0.004566 0.532398 5 Br 0.044352 0.566550 6 Br 0.566550 0.044352 7 Al 12.455838 -0.379956 8 Al -0.379956 12.455838 Mulliken charges: 1 1 Cl 0.746236 2 Cl 0.746236 3 Cl 0.054463 4 Cl 0.054463 5 Br 0.091538 6 Br 0.091538 7 Al -0.892237 8 Al -0.892237 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.746236 2 Cl 0.746236 3 Cl 0.054463 4 Cl 0.054463 5 Br 0.091538 6 Br 0.091538 7 Al -0.892237 8 Al -0.892237 Electronic spatial extent (au): = 1640.5492 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -107.2291 YY= -112.8937 ZZ= -93.9961 XY= 1.7753 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.5228 YY= -8.1874 ZZ= 10.7102 XY= 1.7753 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -896.3031 YYYY= -1892.4810 ZZZZ= -275.1872 XXXY= 89.5535 XXXZ= 0.0000 YYYX= 95.4935 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -476.6646 XXZZ= -194.9102 YYZZ= -349.4485 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 29.4264 N-N= 1.104035400189D+03 E-N=-7.798169317044D+03 KE= 2.341065235624D+03 Symmetry AG KE= 1.010014086212D+03 Symmetry BG KE= 1.600844177190D+02 Symmetry AU KE= 4.387599901780D+02 Symmetry BU KE= 7.322067415151D+02 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 720 LenP2D= 4690. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 1.129813820 2 17 0.000000000 0.000000000 -1.129813820 3 17 -0.273954170 -0.059579289 0.000000000 4 17 0.273954170 0.059579289 0.000000000 5 35 -0.136038151 0.208547360 0.000000000 6 35 0.136038151 -0.208547360 0.000000000 7 13 -0.255487451 -0.696169838 0.000000000 8 13 0.255487451 0.696169838 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 1.129813820 RMS 0.404866697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.767661306 RMS 0.278944786 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 --- 0.10119 0.15436 0.18385 0.18385 0.18386 Eigenvalues --- 0.18386 0.19050 0.19422 0.19938 0.25000 Eigenvalues --- 0.30455 0.30455 0.87115 0.87115 2.21035 Eigenvalues --- 2.34811 2.84143 2.84143 RFO step: Lambda=-8.45341121D-01 EMin= 1.01189766D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.525 Iteration 1 RMS(Cart)= 0.05544436 RMS(Int)= 0.00025781 Iteration 2 RMS(Cart)= 0.00039449 RMS(Int)= 0.00001092 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00001092 ClnCor: largest displacement from symmetrization is 6.18D-10 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91621 0.76766 0.00000 0.10934 0.10934 3.02555 R2 2.91621 0.76766 0.00000 0.10934 0.10934 3.02555 R3 2.91621 0.76766 0.00000 0.10934 0.10934 3.02555 R4 2.91621 0.76766 0.00000 0.10934 0.10934 3.02555 R5 3.32592 0.28032 0.00000 0.08576 0.08576 3.41168 R6 3.32592 0.28032 0.00000 0.08576 0.08576 3.41168 R7 3.60945 0.24899 0.00000 0.11371 0.11371 3.72316 R8 3.60945 0.24899 0.00000 0.11371 0.11371 3.72316 A1 1.57069 -0.03870 0.00000 -0.01867 -0.01868 1.55202 A2 1.57069 -0.03870 0.00000 -0.01867 -0.01868 1.55202 A3 1.57090 0.03870 0.00000 0.01867 0.01868 1.58958 A4 1.99096 -0.01084 0.00000 -0.00515 -0.00514 1.98582 A5 1.99114 -0.01029 0.00000 -0.00486 -0.00486 1.98628 A6 1.99096 -0.01084 0.00000 -0.00515 -0.00514 1.98582 A7 1.99114 -0.01029 0.00000 -0.00486 -0.00486 1.98628 A8 1.91144 0.00605 0.00000 0.00262 0.00259 1.91404 A9 1.57090 0.03870 0.00000 0.01867 0.01868 1.58958 A10 1.99096 -0.01084 0.00000 -0.00515 -0.00514 1.98582 A11 1.99114 -0.01029 0.00000 -0.00486 -0.00486 1.98628 A12 1.99096 -0.01084 0.00000 -0.00515 -0.00514 1.98582 A13 1.99114 -0.01029 0.00000 -0.00486 -0.00486 1.98628 A14 1.91144 0.00605 0.00000 0.00262 0.00259 1.91404 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.03400 -0.00480 0.00000 -0.00242 -0.00241 -2.03641 D3 2.03424 0.00554 0.00000 0.00282 0.00280 2.03704 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.03400 -0.00480 0.00000 -0.00242 -0.00241 -2.03641 D6 2.03424 0.00554 0.00000 0.00282 0.00280 2.03704 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.03400 0.00480 0.00000 0.00242 0.00241 2.03641 D9 -2.03424 -0.00554 0.00000 -0.00282 -0.00280 -2.03704 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.03400 0.00480 0.00000 0.00242 0.00241 2.03641 D12 -2.03424 -0.00554 0.00000 -0.00282 -0.00280 -2.03704 Item Value Threshold Converged? Maximum Force 0.767661 0.000450 NO RMS Force 0.278945 0.000300 NO Maximum Displacement 0.147381 0.001800 NO RMS Displacement 0.055257 0.001200 NO Predicted change in Energy=-3.654195D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.142697 2 17 0 0.000000 0.000000 -1.142697 3 17 0 -2.185055 -1.439978 0.000000 4 17 0 2.185055 1.439978 0.000000 5 35 0 -0.634676 2.698699 0.000000 6 35 0 0.634676 -2.698699 0.000000 7 13 0 -0.425047 -1.037763 0.000000 8 13 0 0.425047 1.037763 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 2.285395 0.000000 3 Cl 2.855479 2.855479 0.000000 4 Cl 2.855479 2.855479 5.233737 0.000000 5 Br 2.998591 2.998591 4.419538 3.087922 0.000000 6 Br 2.998591 2.998591 3.087922 4.419538 5.544652 7 Al 1.601054 1.601054 1.805382 3.598865 3.742338 8 Al 1.601054 1.601054 3.598865 1.805382 1.970209 6 7 8 6 Br 0.000000 7 Al 1.970209 0.000000 8 Al 3.742338 2.242870 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.142697 2 17 0 0.000000 0.000000 -1.142697 3 17 0 1.476243 2.160719 0.000000 4 17 0 -1.476243 -2.160719 0.000000 5 35 0 1.610185 -2.256789 0.000000 6 35 0 -1.610185 2.256789 0.000000 7 13 0 0.000000 1.121435 0.000000 8 13 0 0.000000 -1.121435 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 1.0151772 0.3498116 0.2871638 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 1069.5461855229 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 712 LenP2D= 4617. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.09D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LAB WEEK\Al2Cl2Br2_5th_Iso_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000449 Ang= -0.05 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (BU) (AG) (AG) (AU) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (AG) (AG) (AU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (BG) (BG) (AG) (AU) (BU) (AG) (AU) (AG) (BU) (BG) (BU) (AU) (BG) (AG) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) 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=37730252. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2351.27395123 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 2.0052 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 712 LenP2D= 4617. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 0.891559419 2 17 0.000000000 0.000000000 -0.891559419 3 17 -0.213692644 -0.045365818 0.000000000 4 17 0.213692644 0.045365818 0.000000000 5 35 -0.101911265 0.154126872 0.000000000 6 35 0.101911265 -0.154126872 0.000000000 7 13 -0.199265432 -0.559916207 0.000000000 8 13 0.199265432 0.559916207 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.891559419 RMS 0.320150313 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.605562568 RMS 0.219195200 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.94D-01 DEPred=-3.65D-01 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0027D-01 Trust test= 1.08D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.10069832 RMS(Int)= 0.00916355 Iteration 2 RMS(Cart)= 0.00955772 RMS(Int)= 0.00006504 Iteration 3 RMS(Cart)= 0.00000663 RMS(Int)= 0.00006481 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006481 ClnCor: largest displacement from symmetrization is 1.09D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.02555 0.60556 0.21868 0.00000 0.21868 3.24424 R2 3.02555 0.60556 0.21868 0.00000 0.21868 3.24424 R3 3.02555 0.60556 0.21868 0.00000 0.21868 3.24424 R4 3.02555 0.60556 0.21868 0.00000 0.21868 3.24424 R5 3.41168 0.21842 0.17152 0.00000 0.17152 3.58320 R6 3.41168 0.21842 0.17152 0.00000 0.17152 3.58320 R7 3.72316 0.18476 0.22742 0.00000 0.22742 3.95057 R8 3.72316 0.18476 0.22742 0.00000 0.22742 3.95057 A1 1.55202 -0.02503 -0.03735 0.00000 -0.03739 1.51462 A2 1.55202 -0.02503 -0.03735 0.00000 -0.03739 1.51462 A3 1.58958 0.02503 0.03735 0.00000 0.03739 1.62697 A4 1.98582 -0.00752 -0.01029 0.00000 -0.01027 1.97555 A5 1.98628 -0.00749 -0.00971 0.00000 -0.00972 1.97656 A6 1.98582 -0.00752 -0.01029 0.00000 -0.01027 1.97555 A7 1.98628 -0.00749 -0.00971 0.00000 -0.00972 1.97656 A8 1.91404 0.00602 0.00519 0.00000 0.00502 1.91906 A9 1.58958 0.02503 0.03735 0.00000 0.03739 1.62697 A10 1.98582 -0.00752 -0.01029 0.00000 -0.01027 1.97555 A11 1.98628 -0.00749 -0.00971 0.00000 -0.00972 1.97656 A12 1.98582 -0.00752 -0.01029 0.00000 -0.01027 1.97555 A13 1.98628 -0.00749 -0.00971 0.00000 -0.00972 1.97656 A14 1.91404 0.00602 0.00519 0.00000 0.00502 1.91906 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.03641 -0.00234 -0.00481 0.00000 -0.00471 -2.04112 D3 2.03704 0.00239 0.00560 0.00000 0.00551 2.04254 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.03641 -0.00234 -0.00481 0.00000 -0.00471 -2.04112 D6 2.03704 0.00239 0.00560 0.00000 0.00551 2.04254 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.03641 0.00234 0.00481 0.00000 0.00471 2.04112 D9 -2.03704 -0.00239 -0.00560 0.00000 -0.00551 -2.04254 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.03641 0.00234 0.00481 0.00000 0.00471 2.04112 D12 -2.03704 -0.00239 -0.00560 0.00000 -0.00551 -2.04254 Item Value Threshold Converged? Maximum Force 0.605563 0.000450 NO RMS Force 0.219195 0.000300 NO Maximum Displacement 0.289961 0.001800 NO RMS Displacement 0.109393 0.001200 NO Predicted change in Energy=-4.985165D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.247557 2 17 0 0.000000 0.000000 -1.247557 3 17 0 -2.298249 -1.506028 0.000000 4 17 0 2.298249 1.506028 0.000000 5 35 0 -0.678207 2.852140 0.000000 6 35 0 0.678207 -2.852140 0.000000 7 13 0 -0.448096 -1.090932 0.000000 8 13 0 0.448096 1.090932 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 2.495115 0.000000 3 Cl 3.017692 3.017692 0.000000 4 Cl 3.017692 3.017692 5.495477 0.000000 5 Br 3.186074 3.186074 4.649534 3.266696 0.000000 6 Br 3.186074 3.186074 3.266696 4.649534 5.863332 7 Al 1.716777 1.716777 1.896146 3.779763 3.949781 8 Al 1.716777 1.716777 3.779763 1.896146 2.090553 6 7 8 6 Br 0.000000 7 Al 2.090553 0.000000 8 Al 3.949781 2.358748 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.247557 2 17 0 0.000000 0.000000 -1.247557 3 17 0 1.553696 2.266296 0.000000 4 17 0 -1.553696 -2.266296 0.000000 5 35 0 1.711001 -2.380576 0.000000 6 35 0 -1.711001 2.380576 0.000000 7 13 0 0.000000 1.179374 0.000000 8 13 0 0.000000 -1.179374 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9018101 0.3125521 0.2578930 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 1007.0439797030 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 710 LenP2D= 4544. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.30D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LAB WEEK\Al2Cl2Br2_5th_Iso_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000934 Ang= -0.11 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (BU) (AG) (AG) (AU) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (BU) (BU) (AG) (AG) (AU) (BU) (AG) (BU) (AG) (AG) (BU) (BU) (BG) (BG) (AG) (AU) (BU) (AG) (AU) (AG) (BU) (BG) (BU) (AU) (BG) (AG) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) 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=37730252. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2351.81475653 A.U. after 14 cycles NFock= 14 Conv=0.27D-08 -V/T= 2.0069 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 710 LenP2D= 4544. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 0.542771946 2 17 0.000000000 0.000000000 -0.542771946 3 17 -0.121182634 -0.023765331 0.000000000 4 17 0.121182634 0.023765331 0.000000000 5 35 -0.052265834 0.075283203 0.000000000 6 35 0.052265834 -0.075283203 0.000000000 7 13 -0.123192590 -0.366307464 0.000000000 8 13 0.123192590 0.366307464 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.542771946 RMS 0.197401507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.370139293 RMS 0.132347335 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.200 exceeds DXMaxT= 0.505 scaled by 0.841 Quartic linear search produced a step of 1.68177. Iteration 1 RMS(Cart)= 0.09837295 RMS(Int)= 0.07536830 Iteration 2 RMS(Cart)= 0.08529009 RMS(Int)= 0.00020240 Iteration 3 RMS(Cart)= 0.00010032 RMS(Int)= 0.00019059 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00019059 ClnCor: largest displacement from symmetrization is 4.90D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.24424 0.37014 0.36778 0.00000 0.36778 3.61201 R2 3.24424 0.37014 0.36778 0.00000 0.36778 3.61201 R3 3.24424 0.37014 0.36778 0.00000 0.36778 3.61201 R4 3.24424 0.37014 0.36778 0.00000 0.36778 3.61201 R5 3.58320 0.12344 0.28846 0.00000 0.28846 3.87165 R6 3.58320 0.12344 0.28846 0.00000 0.28846 3.87165 R7 3.95057 0.09159 0.38246 0.00000 0.38246 4.33303 R8 3.95057 0.09159 0.38246 0.00000 0.38246 4.33303 A1 1.51462 -0.00498 -0.06289 0.00000 -0.06300 1.45162 A2 1.51462 -0.00498 -0.06289 0.00000 -0.06300 1.45162 A3 1.62697 0.00498 0.06289 0.00000 0.06300 1.68997 A4 1.97555 -0.00276 -0.01728 0.00000 -0.01724 1.95831 A5 1.97656 -0.00329 -0.01634 0.00000 -0.01636 1.96020 A6 1.97555 -0.00276 -0.01728 0.00000 -0.01724 1.95831 A7 1.97656 -0.00329 -0.01634 0.00000 -0.01636 1.96020 A8 1.91906 0.00620 0.00844 0.00000 0.00794 1.92700 A9 1.62697 0.00498 0.06289 0.00000 0.06300 1.68997 A10 1.97555 -0.00276 -0.01728 0.00000 -0.01724 1.95831 A11 1.97656 -0.00329 -0.01634 0.00000 -0.01636 1.96020 A12 1.97555 -0.00276 -0.01728 0.00000 -0.01724 1.95831 A13 1.97656 -0.00329 -0.01634 0.00000 -0.01636 1.96020 A14 1.91906 0.00620 0.00844 0.00000 0.00794 1.92700 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.04112 0.00135 -0.00791 0.00000 -0.00760 -2.04872 D3 2.04254 -0.00208 0.00926 0.00000 0.00899 2.05153 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.04112 0.00135 -0.00791 0.00000 -0.00760 -2.04872 D6 2.04254 -0.00208 0.00926 0.00000 0.00899 2.05153 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.04112 -0.00135 0.00791 0.00000 0.00760 2.04872 D9 -2.04254 0.00208 -0.00926 0.00000 -0.00899 -2.05153 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.04112 -0.00135 0.00791 0.00000 0.00760 2.04872 D12 -2.04254 0.00208 -0.00926 0.00000 -0.00899 -2.05153 Item Value Threshold Converged? Maximum Force 0.370139 0.000450 NO RMS Force 0.132347 0.000300 NO Maximum Displacement 0.472963 0.001800 NO RMS Displacement 0.180638 0.001200 NO Predicted change in Energy=-2.852153D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.429648 2 17 0 0.000000 0.000000 -1.429648 3 17 0 -2.485619 -1.608855 0.000000 4 17 0 2.485619 1.608855 0.000000 5 35 0 -0.754873 3.102421 0.000000 6 35 0 0.754873 -3.102421 0.000000 7 13 0 -0.483767 -1.172820 0.000000 8 13 0 0.483767 1.172820 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 2.859297 0.000000 3 Cl 3.287950 3.287950 0.000000 4 Cl 3.287950 3.287950 5.921729 0.000000 5 Br 3.498392 3.498392 5.019124 3.568126 0.000000 6 Br 3.498392 3.498392 3.568126 5.019124 6.385875 7 Al 1.911395 1.911395 2.048790 4.068780 4.283828 8 Al 1.911395 1.911395 4.068780 2.048790 2.292943 6 7 8 6 Br 0.000000 7 Al 2.292943 0.000000 8 Al 4.283828 2.537351 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.429648 2 17 0 0.000000 0.000000 -1.429648 3 17 0 1.684334 2.435105 0.000000 4 17 0 -1.684334 -2.435105 0.000000 5 35 0 1.880842 -2.580171 0.000000 6 35 0 -1.880842 2.580171 0.000000 7 13 0 0.000000 1.268676 0.000000 8 13 0 0.000000 -1.268676 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7489571 0.2631888 0.2188640 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 917.9334301661 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 706 LenP2D= 4418. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.83D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LAB WEEK\Al2Cl2Br2_5th_Iso_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001673 Ang= -0.19 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (BU) (AG) (AG) (AU) (AG) (BU) (AG) (BU) (BG) (AU) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (AU) (BG) (BU) (BU) (AG) (AG) (AU) (BU) (AG) (BU) (AG) (AG) (BU) (BG) (BU) (BG) (AU) (AG) (BU) (AG) (AU) (BU) (AG) (BG) (BU) (AU) (BG) (AG) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) 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=37730252. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.24618444 A.U. after 13 cycles NFock= 13 Conv=0.52D-08 -V/T= 2.0086 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 706 LenP2D= 4418. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 0.208672368 2 17 0.000000000 0.000000000 -0.208672368 3 17 -0.025072221 -0.001871396 0.000000000 4 17 0.025072221 0.001871396 0.000000000 5 35 -0.005265354 0.001402044 0.000000000 6 35 0.005265354 -0.001402044 0.000000000 7 13 -0.061210380 -0.190431178 0.000000000 8 13 0.061210380 0.190431178 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.208672368 RMS 0.083773857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.147719670 RMS 0.051364779 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 -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.018 exceeds DXMaxT= 0.505 scaled by 0.500 Quartic linear search produced a step of 0.99998. Iteration 1 RMS(Cart)= 0.09605324 RMS(Int)= 0.07538362 Iteration 2 RMS(Cart)= 0.08422284 RMS(Int)= 0.00023877 Iteration 3 RMS(Cart)= 0.00009278 RMS(Int)= 0.00023202 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00023202 ClnCor: largest displacement from symmetrization is 1.42D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.61201 0.14772 0.36777 0.00000 0.36777 3.97978 R2 3.61201 0.14772 0.36777 0.00000 0.36777 3.97978 R3 3.61201 0.14772 0.36777 0.00000 0.36777 3.97978 R4 3.61201 0.14772 0.36777 0.00000 0.36777 3.97978 R5 3.87165 0.02489 0.28845 0.00000 0.28845 4.16010 R6 3.87165 0.02489 0.28845 0.00000 0.28845 4.16010 R7 4.33303 0.00403 0.38246 0.00000 0.38246 4.71549 R8 4.33303 0.00403 0.38246 0.00000 0.38246 4.71549 A1 1.45162 0.01415 -0.06300 0.00000 -0.06312 1.38850 A2 1.45162 0.01415 -0.06300 0.00000 -0.06312 1.38850 A3 1.68997 -0.01415 0.06300 0.00000 0.06312 1.75309 A4 1.95831 0.00160 -0.01724 0.00000 -0.01719 1.94112 A5 1.96020 0.00098 -0.01636 0.00000 -0.01638 1.94383 A6 1.95831 0.00160 -0.01724 0.00000 -0.01719 1.94112 A7 1.96020 0.00098 -0.01636 0.00000 -0.01638 1.94383 A8 1.92700 0.00669 0.00794 0.00000 0.00733 1.93433 A9 1.68997 -0.01415 0.06300 0.00000 0.06312 1.75309 A10 1.95831 0.00160 -0.01724 0.00000 -0.01719 1.94112 A11 1.96020 0.00098 -0.01636 0.00000 -0.01638 1.94383 A12 1.95831 0.00160 -0.01724 0.00000 -0.01719 1.94112 A13 1.96020 0.00098 -0.01636 0.00000 -0.01638 1.94383 A14 1.92700 0.00669 0.00794 0.00000 0.00733 1.93433 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.04872 0.00501 -0.00760 0.00000 -0.00723 -2.05595 D3 2.05153 -0.00597 0.00899 0.00000 0.00866 2.06019 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.04872 0.00501 -0.00760 0.00000 -0.00723 -2.05595 D6 2.05153 -0.00597 0.00899 0.00000 0.00866 2.06019 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.04872 -0.00501 0.00760 0.00000 0.00723 2.05595 D9 -2.05153 0.00597 -0.00899 0.00000 -0.00866 -2.06019 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.04872 -0.00501 0.00760 0.00000 0.00723 2.05595 D12 -2.05153 0.00597 -0.00899 0.00000 -0.00866 -2.06019 Item Value Threshold Converged? Maximum Force 0.147720 0.000450 NO RMS Force 0.051365 0.000300 NO Maximum Displacement 0.454217 0.001800 NO RMS Displacement 0.176544 0.001200 NO Predicted change in Energy=-2.418415D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.618540 2 17 0 0.000000 0.000000 -1.618540 3 17 0 -2.669140 -1.701013 0.000000 4 17 0 2.669140 1.701013 0.000000 5 35 0 -0.835743 3.342782 0.000000 6 35 0 0.835743 -3.342782 0.000000 7 13 0 -0.515468 -1.244950 0.000000 8 13 0 0.515468 1.244950 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.237081 0.000000 3 Cl 3.554916 3.554916 0.000000 4 Cl 3.554916 3.554916 6.330168 0.000000 5 Br 3.806880 3.806880 5.366677 3.870350 0.000000 6 Br 3.806880 3.806880 3.870350 5.366677 6.891345 7 Al 2.106011 2.106011 2.201431 4.338252 4.598898 8 Al 2.106011 2.106011 4.338252 2.201431 2.495330 6 7 8 6 Br 0.000000 7 Al 2.495330 0.000000 8 Al 4.598898 2.694890 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.618540 2 17 0 0.000000 0.000000 -1.618540 3 17 0 1.815383 2.592709 0.000000 4 17 0 -1.815383 -2.592709 0.000000 5 35 0 2.050960 -2.768795 0.000000 6 35 0 -2.050960 2.768795 0.000000 7 13 0 0.000000 1.347445 0.000000 8 13 0 0.000000 -1.347445 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6312896 0.2257756 0.1891009 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 844.4292291062 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4265. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 2.76D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LAB WEEK\Al2Cl2Br2_5th_Iso_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.001794 Ang= -0.21 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (BU) (AG) (AG) (AU) (AG) (BU) (AG) (AU) (BU) (BG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (AU) (BG) (BU) (BU) (AG) (AG) (AU) (BU) (AG) (BU) (AG) (AG) (BU) (BG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AU) (BG) (AG) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) 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=37730252. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.35519852 A.U. after 13 cycles NFock= 13 Conv=0.83D-08 -V/T= 2.0095 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4265. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 0.048947892 2 17 0.000000000 0.000000000 -0.048947892 3 17 0.025344540 0.009068594 0.000000000 4 17 -0.025344540 -0.009068594 0.000000000 5 35 0.016003128 -0.031319390 0.000000000 6 35 -0.016003128 0.031319390 0.000000000 7 13 -0.039216807 -0.110959541 0.000000000 8 13 0.039216807 0.110959541 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.110959541 RMS 0.038952389 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043323965 RMS 0.020412790 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.10119 0.14428 0.18307 0.18746 0.19136 Eigenvalues --- 0.19449 0.19767 0.19767 0.19783 0.19783 Eigenvalues --- 0.25180 0.30455 0.44136 0.87115 1.07882 Eigenvalues --- 2.33152 2.63289 2.84143 RFO step: Lambda=-2.34026605D-02 EMin= 1.01189766D-01 Quartic linear search produced a step of 0.11339. Iteration 1 RMS(Cart)= 0.05540604 RMS(Int)= 0.00145009 Iteration 2 RMS(Cart)= 0.00159147 RMS(Int)= 0.00042581 Iteration 3 RMS(Cart)= 0.00000156 RMS(Int)= 0.00042581 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00042581 ClnCor: largest displacement from symmetrization is 1.40D-08 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97978 0.04332 0.04170 0.03334 0.07505 4.05483 R2 3.97978 0.04332 0.04170 0.03334 0.07505 4.05483 R3 3.97978 0.04332 0.04170 0.03334 0.07505 4.05483 R4 3.97978 0.04332 0.04170 0.03334 0.07505 4.05483 R5 4.16010 -0.02668 0.03271 -0.01721 0.01550 4.17560 R6 4.16010 -0.02668 0.03271 -0.01721 0.01550 4.17560 R7 4.71549 -0.03499 0.04337 -0.08911 -0.04574 4.66975 R8 4.71549 -0.03499 0.04337 -0.08911 -0.04574 4.66975 A1 1.38850 0.02335 -0.00716 0.08915 0.08239 1.47089 A2 1.38850 0.02335 -0.00716 0.08915 0.08239 1.47089 A3 1.75309 -0.02335 0.00716 -0.08915 -0.08239 1.67070 A4 1.94112 0.00364 -0.00195 0.00985 0.00721 1.94833 A5 1.94383 0.00330 -0.00186 0.00798 0.00530 1.94913 A6 1.94112 0.00364 -0.00195 0.00985 0.00721 1.94833 A7 1.94383 0.00330 -0.00186 0.00798 0.00530 1.94913 A8 1.93433 0.00706 0.00083 0.04231 0.04254 1.97688 A9 1.75309 -0.02335 0.00716 -0.08915 -0.08239 1.67070 A10 1.94112 0.00364 -0.00195 0.00985 0.00721 1.94833 A11 1.94383 0.00330 -0.00186 0.00798 0.00530 1.94913 A12 1.94112 0.00364 -0.00195 0.00985 0.00721 1.94833 A13 1.94383 0.00330 -0.00186 0.00798 0.00530 1.94913 A14 1.93433 0.00706 0.00083 0.04231 0.04254 1.97688 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.05595 0.00684 -0.00082 0.03240 0.03145 -2.02450 D3 2.06019 -0.00746 0.00098 -0.03576 -0.03455 2.02563 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.05595 0.00684 -0.00082 0.03240 0.03145 -2.02450 D6 2.06019 -0.00746 0.00098 -0.03576 -0.03455 2.02563 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.05595 -0.00684 0.00082 -0.03240 -0.03145 2.02450 D9 -2.06019 0.00746 -0.00098 0.03576 0.03455 -2.02563 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.05595 -0.00684 0.00082 -0.03240 -0.03145 2.02450 D12 -2.06019 0.00746 -0.00098 0.03576 0.03455 -2.02563 Item Value Threshold Converged? Maximum Force 0.043324 0.000450 NO RMS Force 0.020413 0.000300 NO Maximum Displacement 0.160916 0.001800 NO RMS Displacement 0.056193 0.001200 NO Predicted change in Energy=-1.327850D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.591124 2 17 0 0.000000 0.000000 -1.591124 3 17 0 -2.720926 -1.745572 0.000000 4 17 0 2.720926 1.745572 0.000000 5 35 0 -0.834855 3.376239 0.000000 6 35 0 0.834855 -3.376239 0.000000 7 13 0 -0.550705 -1.330103 0.000000 8 13 0 0.550705 1.330103 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.182248 0.000000 3 Cl 3.603073 3.603073 0.000000 4 Cl 3.603073 3.603073 6.465434 0.000000 5 Br 3.824611 3.824611 5.458041 3.911861 0.000000 6 Br 3.824611 3.824611 3.911861 5.458041 6.955854 7 Al 2.145723 2.145723 2.209632 4.490361 4.714913 8 Al 2.145723 2.145723 4.490361 2.209632 2.471123 6 7 8 6 Br 0.000000 7 Al 2.471123 0.000000 8 Al 4.714913 2.879202 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.591124 2 17 0 0.000000 0.000000 -1.591124 3 17 0 1.846218 2.653665 0.000000 4 17 0 -1.846218 -2.653665 0.000000 5 35 0 2.062902 -2.800073 0.000000 6 35 0 -2.062902 2.800073 0.000000 7 13 0 0.000000 1.439601 0.000000 8 13 0 0.000000 -1.439601 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6181525 0.2208379 0.1836469 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 832.7648684956 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 701 LenP2D= 4240. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 3.76D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LAB WEEK\Al2Cl2Br2_5th_Iso_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000457 Ang= 0.05 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (BU) (AG) (AG) (AU) (AG) (BU) (AU) (AG) (BU) (BG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) (AG) (AU) (BU) (AG) (BU) (AG) (AG) (BU) (BG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AU) (BG) (AG) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) 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=37730252. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.37597121 A.U. after 11 cycles NFock= 11 Conv=0.85D-08 -V/T= 2.0096 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 701 LenP2D= 4240. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 0.037799370 2 17 0.000000000 0.000000000 -0.037799370 3 17 0.028161682 0.008156554 0.000000000 4 17 -0.028161682 -0.008156554 0.000000000 5 35 0.016691738 -0.029111324 0.000000000 6 35 -0.016691738 0.029111324 0.000000000 7 13 -0.030534700 -0.082898894 0.000000000 8 13 0.030534700 0.082898894 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.082898894 RMS 0.030576516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033461435 RMS 0.015587850 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 -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.08D-02 DEPred=-1.33D-02 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 2.59D-01 DXNew= 8.4853D-01 7.7663D-01 Trust test= 1.56D+00 RLast= 2.59D-01 DXMaxT set to 7.77D-01 ITU= 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.10119 0.12084 0.15035 0.18999 0.19076 Eigenvalues --- 0.19076 0.19080 0.19080 0.19685 0.19774 Eigenvalues --- 0.24482 0.30455 0.32677 0.87115 0.88459 Eigenvalues --- 2.41466 2.60675 2.84143 RFO step: Lambda=-1.44452120D-02 EMin= 1.01189766D-01 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.09283853 RMS(Int)= 0.01235354 Iteration 2 RMS(Cart)= 0.01169960 RMS(Int)= 0.00301484 Iteration 3 RMS(Cart)= 0.00002568 RMS(Int)= 0.00301480 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00301480 ClnCor: largest displacement from symmetrization is 3.77D-08 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.05483 0.03060 0.15009 0.00612 0.15621 4.21104 R2 4.05483 0.03060 0.15009 0.00612 0.15621 4.21104 R3 4.05483 0.03060 0.15009 0.00612 0.15621 4.21104 R4 4.05483 0.03060 0.15009 0.00612 0.15621 4.21104 R5 4.17560 -0.02920 0.03100 -0.05151 -0.02052 4.15508 R6 4.17560 -0.02920 0.03100 -0.05151 -0.02052 4.15508 R7 4.66975 -0.03346 -0.09149 -0.14327 -0.23476 4.43499 R8 4.66975 -0.03346 -0.09149 -0.14327 -0.23476 4.43499 A1 1.47089 0.00979 0.16478 -0.01427 0.15328 1.62417 A2 1.47089 0.00979 0.16478 -0.01427 0.15328 1.62417 A3 1.67070 -0.00979 -0.16478 0.01427 -0.15328 1.51742 A4 1.94833 0.00060 0.01443 -0.01331 -0.00372 1.94461 A5 1.94913 0.00050 0.01061 -0.01211 -0.00694 1.94219 A6 1.94833 0.00060 0.01443 -0.01331 -0.00372 1.94461 A7 1.94913 0.00050 0.01061 -0.01211 -0.00694 1.94219 A8 1.97688 0.00529 0.08508 0.03177 0.11376 2.09063 A9 1.67070 -0.00979 -0.16478 0.01427 -0.15328 1.51742 A10 1.94833 0.00060 0.01443 -0.01331 -0.00372 1.94461 A11 1.94913 0.00050 0.01061 -0.01211 -0.00694 1.94219 A12 1.94833 0.00060 0.01443 -0.01331 -0.00372 1.94461 A13 1.94913 0.00050 0.01061 -0.01211 -0.00694 1.94219 A14 1.97688 0.00529 0.08508 0.03177 0.11376 2.09063 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -2.02450 0.00394 0.06290 0.01194 0.07269 -1.95181 D3 2.02563 -0.00409 -0.06911 -0.01024 -0.07667 1.94896 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -2.02450 0.00394 0.06290 0.01194 0.07269 -1.95181 D6 2.02563 -0.00409 -0.06911 -0.01024 -0.07667 1.94896 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 2.02450 -0.00394 -0.06290 -0.01194 -0.07269 1.95181 D9 -2.02563 0.00409 0.06911 0.01024 0.07667 -1.94896 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 2.02450 -0.00394 -0.06290 -0.01194 -0.07269 1.95181 D12 -2.02563 0.00409 0.06911 0.01024 0.07667 -1.94896 Item Value Threshold Converged? Maximum Force 0.033461 0.000450 NO RMS Force 0.015588 0.000300 NO Maximum Displacement 0.313730 0.001800 NO RMS Displacement 0.095548 0.001200 NO Predicted change in Energy=-1.992305D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.533099 2 17 0 0.000000 0.000000 -1.533099 3 17 0 -2.791858 -1.798310 0.000000 4 17 0 2.791858 1.798310 0.000000 5 35 0 -0.820724 3.353441 0.000000 6 35 0 0.820724 -3.353441 0.000000 7 13 0 -0.613947 -1.496122 0.000000 8 13 0 0.613947 1.496122 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.066197 0.000000 3 Cl 3.657702 3.657702 0.000000 4 Cl 3.657702 3.657702 6.641804 0.000000 5 Br 3.777505 3.777505 5.515969 3.933088 0.000000 6 Br 3.777505 3.777505 3.933088 5.515969 6.904826 7 Al 2.228386 2.228386 2.198775 4.738438 4.853969 8 Al 2.228386 2.228386 4.738438 2.198775 2.346895 6 7 8 6 Br 0.000000 7 Al 2.346895 0.000000 8 Al 4.853969 3.234385 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.533099 2 17 0 0.000000 0.000000 -1.533099 3 17 0 1.900140 2.723575 0.000000 4 17 0 -1.900140 -2.723575 0.000000 5 35 0 2.032373 -2.790809 0.000000 6 35 0 -2.032373 2.790809 0.000000 7 13 0 0.000000 1.617193 0.000000 8 13 0 0.000000 -1.617193 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6049672 0.2209703 0.1808989 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 819.6279562305 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4198. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.00D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LAB WEEK\Al2Cl2Br2_5th_Iso_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 0.002023 Ang= 0.23 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (AG) (BU) (BG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (AU) (AG) (BG) (BU) (AU) (BG) (AG) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) 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=37730252. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40343386 A.U. after 11 cycles NFock= 11 Conv=0.80D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4198. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 0.026032817 2 17 0.000000000 0.000000000 -0.026032817 3 17 0.027584575 0.004365868 0.000000000 4 17 -0.027584575 -0.004365868 0.000000000 5 35 0.010301180 -0.013023547 0.000000000 6 35 -0.010301180 0.013023547 0.000000000 7 13 -0.020652431 -0.028156622 0.000000000 8 13 0.020652431 0.028156622 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.028156622 RMS 0.015686306 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027925619 RMS 0.009825448 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 -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.75D-02 DEPred=-1.99D-02 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 6.11D-01 DXNew= 1.3061D+00 1.8333D+00 Trust test= 1.38D+00 RLast= 6.11D-01 DXMaxT set to 1.31D+00 ITU= 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.09010 0.10119 0.16370 0.17707 0.17707 Eigenvalues --- 0.17716 0.17716 0.19724 0.20301 0.20504 Eigenvalues --- 0.24630 0.30455 0.32662 0.84085 0.87115 Eigenvalues --- 2.54462 2.55247 2.84143 RFO step: Lambda=-6.45078164D-03 EMin= 9.01026115D-02 Quartic linear search produced a step of 0.29750. Iteration 1 RMS(Cart)= 0.02932725 RMS(Int)= 0.00082700 Iteration 2 RMS(Cart)= 0.00068469 RMS(Int)= 0.00072552 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00072552 ClnCor: largest displacement from symmetrization is 6.87D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.21104 0.01303 0.04647 0.01435 0.06083 4.27187 R2 4.21104 0.01303 0.04647 0.01435 0.06083 4.27187 R3 4.21104 0.01303 0.04647 0.01435 0.06083 4.27187 R4 4.21104 0.01303 0.04647 0.01435 0.06083 4.27187 R5 4.15508 -0.02793 -0.00610 -0.03415 -0.04026 4.11483 R6 4.15508 -0.02793 -0.00610 -0.03415 -0.04026 4.11483 R7 4.43499 -0.01660 -0.06984 -0.06161 -0.13145 4.30354 R8 4.43499 -0.01660 -0.06984 -0.06161 -0.13145 4.30354 A1 1.62417 -0.01036 0.04560 -0.03541 0.01087 1.63505 A2 1.62417 -0.01036 0.04560 -0.03541 0.01087 1.63505 A3 1.51742 0.01036 -0.04560 0.03541 -0.01087 1.50655 A4 1.94461 -0.00257 -0.00111 -0.01086 -0.01314 1.93147 A5 1.94219 -0.00162 -0.00206 -0.00441 -0.00768 1.93451 A6 1.94461 -0.00257 -0.00111 -0.01086 -0.01314 1.93147 A7 1.94219 -0.00162 -0.00206 -0.00441 -0.00768 1.93451 A8 2.09063 0.00052 0.03384 0.00319 0.03653 2.12717 A9 1.51742 0.01036 -0.04560 0.03541 -0.01087 1.50655 A10 1.94461 -0.00257 -0.00111 -0.01086 -0.01314 1.93147 A11 1.94219 -0.00162 -0.00206 -0.00441 -0.00768 1.93451 A12 1.94461 -0.00257 -0.00111 -0.01086 -0.01314 1.93147 A13 1.94219 -0.00162 -0.00206 -0.00441 -0.00768 1.93451 A14 2.09063 0.00052 0.03384 0.00319 0.03653 2.12717 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.95181 -0.00113 0.02162 -0.00141 0.01950 -1.93231 D3 1.94896 0.00222 -0.02281 0.00891 -0.01317 1.93579 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.95181 -0.00113 0.02162 -0.00141 0.01950 -1.93231 D6 1.94896 0.00222 -0.02281 0.00891 -0.01317 1.93579 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.95181 0.00113 -0.02162 0.00141 -0.01950 1.93231 D9 -1.94896 -0.00222 0.02281 -0.00891 0.01317 -1.93579 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.95181 0.00113 -0.02162 0.00141 -0.01950 1.93231 D12 -1.94896 -0.00222 0.02281 -0.00891 0.01317 -1.93579 Item Value Threshold Converged? Maximum Force 0.027926 0.000450 NO RMS Force 0.009825 0.000300 NO Maximum Displacement 0.093114 0.001800 NO RMS Displacement 0.029231 0.001200 NO Predicted change in Energy=-4.627430D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.546301 2 17 0 0.000000 0.000000 -1.546301 3 17 0 -2.780870 -1.789286 0.000000 4 17 0 2.780870 1.789286 0.000000 5 35 0 -0.806662 3.304167 0.000000 6 35 0 0.806662 -3.304167 0.000000 7 13 0 -0.619087 -1.528358 0.000000 8 13 0 0.619087 1.528358 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.092602 0.000000 3 Cl 3.650456 3.650456 0.000000 4 Cl 3.650456 3.650456 6.613557 0.000000 5 Br 3.736211 3.736211 5.462669 3.894260 0.000000 6 Br 3.736211 3.736211 3.894260 5.462669 6.802419 7 Al 2.260574 2.260574 2.177473 4.750418 4.836164 8 Al 2.260574 2.260574 4.750418 2.177473 2.277336 6 7 8 6 Br 0.000000 7 Al 2.277336 0.000000 8 Al 4.836164 3.297968 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.546301 2 17 0 0.000000 0.000000 -1.546301 3 17 0 1.905684 2.702435 0.000000 4 17 0 -1.905684 -2.702435 0.000000 5 35 0 1.988156 -2.759612 0.000000 6 35 0 -1.988156 2.759612 0.000000 7 13 0 0.000000 1.648984 0.000000 8 13 0 0.000000 -1.648984 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6080665 0.2255450 0.1846216 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 819.6885159412 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4206. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.27D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LAB WEEK\Al2Cl2Br2_5th_Iso_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 0.002403 Ang= 0.28 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AG) (AU) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BG) (BU) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) 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=37730252. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40987052 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4206. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 0.018038173 2 17 0.000000000 0.000000000 -0.018038173 3 17 0.022931528 0.002650381 0.000000000 4 17 -0.022931528 -0.002650381 0.000000000 5 35 0.001643579 -0.000407723 0.000000000 6 35 -0.001643579 0.000407723 0.000000000 7 13 -0.021412470 -0.006646748 0.000000000 8 13 0.021412470 0.006646748 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.022931528 RMS 0.010660659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023086868 RMS 0.007229278 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 -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -6.44D-03 DEPred=-4.63D-03 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 2.43D-01 DXNew= 2.1966D+00 7.2797D-01 Trust test= 1.39D+00 RLast= 2.43D-01 DXMaxT set to 1.31D+00 ITU= 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.09509 0.10119 0.16584 0.17578 0.17578 Eigenvalues --- 0.17588 0.17588 0.19676 0.20462 0.20614 Eigenvalues --- 0.23006 0.25861 0.30455 0.68735 0.87115 Eigenvalues --- 2.55424 2.56113 2.84143 RFO step: Lambda=-3.59847599D-03 EMin= 9.50877108D-02 Quartic linear search produced a step of 0.49690. Iteration 1 RMS(Cart)= 0.03404724 RMS(Int)= 0.00030702 Iteration 2 RMS(Cart)= 0.00045712 RMS(Int)= 0.00006591 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00006591 ClnCor: largest displacement from symmetrization is 1.46D-08 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.27187 0.00740 0.03022 0.00624 0.03646 4.30833 R2 4.27187 0.00740 0.03022 0.00624 0.03646 4.30833 R3 4.27187 0.00740 0.03022 0.00624 0.03646 4.30833 R4 4.27187 0.00740 0.03022 0.00624 0.03646 4.30833 R5 4.11483 -0.02309 -0.02000 -0.02845 -0.04846 4.06637 R6 4.11483 -0.02309 -0.02000 -0.02845 -0.04846 4.06637 R7 4.30354 -0.00134 -0.06532 0.01102 -0.05430 4.24925 R8 4.30354 -0.00134 -0.06532 0.01102 -0.05430 4.24925 A1 1.63505 -0.01028 0.00540 -0.04329 -0.03787 1.59718 A2 1.63505 -0.01028 0.00540 -0.04329 -0.03787 1.59718 A3 1.50655 0.01028 -0.00540 0.04329 0.03787 1.54441 A4 1.93147 -0.00209 -0.00653 -0.00802 -0.01451 1.91696 A5 1.93451 -0.00088 -0.00382 0.00083 -0.00313 1.93137 A6 1.93147 -0.00209 -0.00653 -0.00802 -0.01451 1.91696 A7 1.93451 -0.00088 -0.00382 0.00083 -0.00313 1.93137 A8 2.12717 -0.00101 0.01815 -0.01202 0.00606 2.13323 A9 1.50655 0.01028 -0.00540 0.04329 0.03787 1.54441 A10 1.93147 -0.00209 -0.00653 -0.00802 -0.01451 1.91696 A11 1.93451 -0.00088 -0.00382 0.00083 -0.00313 1.93137 A12 1.93147 -0.00209 -0.00653 -0.00802 -0.01451 1.91696 A13 1.93451 -0.00088 -0.00382 0.00083 -0.00313 1.93137 A14 2.12717 -0.00101 0.01815 -0.01202 0.00606 2.13323 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.93231 -0.00150 0.00969 -0.00722 0.00255 -1.92975 D3 1.93579 0.00293 -0.00654 0.01752 0.01105 1.94684 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.93231 -0.00150 0.00969 -0.00722 0.00255 -1.92975 D6 1.93579 0.00293 -0.00654 0.01752 0.01105 1.94684 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.93231 0.00150 -0.00969 0.00722 -0.00255 1.92975 D9 -1.93579 -0.00293 0.00654 -0.01752 -0.01105 -1.94684 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.93231 0.00150 -0.00969 0.00722 -0.00255 1.92975 D12 -1.93579 -0.00293 0.00654 -0.01752 -0.01105 -1.94684 Item Value Threshold Converged? Maximum Force 0.023087 0.000450 NO RMS Force 0.007229 0.000300 NO Maximum Displacement 0.083912 0.001800 NO RMS Displacement 0.034390 0.001200 NO Predicted change in Energy=-2.729596D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.590705 2 17 0 0.000000 0.000000 -1.590705 3 17 0 -2.744234 -1.759573 0.000000 4 17 0 2.744234 1.759573 0.000000 5 35 0 -0.800021 3.271251 0.000000 6 35 0 0.800021 -3.271251 0.000000 7 13 0 -0.606166 -1.516584 0.000000 8 13 0 0.606166 1.516584 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.181411 0.000000 3 Cl 3.627294 3.627294 0.000000 4 Cl 3.627294 3.627294 6.519791 0.000000 5 Br 3.724441 3.724441 5.393437 3.853169 0.000000 6 Br 3.724441 3.724441 3.853169 5.393437 6.735315 7 Al 2.279870 2.279870 2.151831 4.685978 4.791758 8 Al 2.279870 2.279870 4.685978 2.151831 2.248604 6 7 8 6 Br 0.000000 7 Al 2.248604 0.000000 8 Al 4.791758 3.266475 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.590705 2 17 0 0.000000 0.000000 -1.590705 3 17 0 1.895172 2.652403 0.000000 4 17 0 -1.895172 -2.652403 0.000000 5 35 0 1.956985 -2.740680 0.000000 6 35 0 -1.956985 2.740680 0.000000 7 13 0 0.000000 1.633237 0.000000 8 13 0 0.000000 -1.633237 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6133063 0.2289766 0.1887707 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 821.7946021506 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4227. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.86D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LAB WEEK\Al2Cl2Br2_5th_Iso_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 0.002286 Ang= 0.26 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AG) (AU) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) 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=37730252. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41355681 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4227. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 0.007945345 2 17 0.000000000 0.000000000 -0.007945345 3 17 0.016424132 0.001614615 0.000000000 4 17 -0.016424132 -0.001614615 0.000000000 5 35 -0.003436387 0.005667455 0.000000000 6 35 0.003436387 -0.005667455 0.000000000 7 13 -0.019757657 0.002078034 0.000000000 8 13 0.019757657 -0.002078034 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.019757657 RMS 0.008031706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016504209 RMS 0.004749569 Search for a local minimum. Step number 9 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 7 8 9 DE= -3.69D-03 DEPred=-2.73D-03 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 2.1966D+00 4.5611D-01 Trust test= 1.35D+00 RLast= 1.52D-01 DXMaxT set to 1.31D+00 ITU= 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.10119 0.11567 0.14857 0.17773 0.17853 Eigenvalues --- 0.17853 0.17902 0.17902 0.20241 0.20502 Eigenvalues --- 0.21148 0.25035 0.30455 0.59135 0.87115 Eigenvalues --- 2.54699 2.57710 2.84143 RFO step: Lambda=-1.22923249D-03 EMin= 1.01189766D-01 Quartic linear search produced a step of 0.68511. Iteration 1 RMS(Cart)= 0.03010094 RMS(Int)= 0.00030144 Iteration 2 RMS(Cart)= 0.00035653 RMS(Int)= 0.00013703 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00013703 ClnCor: largest displacement from symmetrization is 2.50D-08 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.30833 0.00341 0.02498 -0.00202 0.02296 4.33129 R2 4.30833 0.00341 0.02498 -0.00202 0.02296 4.33129 R3 4.30833 0.00341 0.02498 -0.00202 0.02296 4.33129 R4 4.30833 0.00341 0.02498 -0.00202 0.02296 4.33129 R5 4.06637 -0.01650 -0.03320 -0.01710 -0.05030 4.01607 R6 4.06637 -0.01650 -0.03320 -0.01710 -0.05030 4.01607 R7 4.24925 0.00657 -0.03720 0.03226 -0.00494 4.24430 R8 4.24925 0.00657 -0.03720 0.03226 -0.00494 4.24430 A1 1.59718 -0.00424 -0.02594 -0.01131 -0.03725 1.55993 A2 1.59718 -0.00424 -0.02594 -0.01131 -0.03725 1.55993 A3 1.54441 0.00424 0.02594 0.01131 0.03725 1.58166 A4 1.91696 -0.00079 -0.00994 -0.00136 -0.01116 1.90581 A5 1.93137 -0.00003 -0.00215 0.00253 0.00012 1.93150 A6 1.91696 -0.00079 -0.00994 -0.00136 -0.01116 1.90581 A7 1.93137 -0.00003 -0.00215 0.00253 0.00012 1.93150 A8 2.13323 -0.00106 0.00415 -0.00784 -0.00384 2.12939 A9 1.54441 0.00424 0.02594 0.01131 0.03725 1.58166 A10 1.91696 -0.00079 -0.00994 -0.00136 -0.01116 1.90581 A11 1.93137 -0.00003 -0.00215 0.00253 0.00012 1.93150 A12 1.91696 -0.00079 -0.00994 -0.00136 -0.01116 1.90581 A13 1.93137 -0.00003 -0.00215 0.00253 0.00012 1.93150 A14 2.13323 -0.00106 0.00415 -0.00784 -0.00384 2.12939 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.92975 -0.00066 0.00175 -0.00264 -0.00068 -1.93043 D3 1.94684 0.00164 0.00757 0.00749 0.01518 1.96202 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.92975 -0.00066 0.00175 -0.00264 -0.00068 -1.93043 D6 1.94684 0.00164 0.00757 0.00749 0.01518 1.96202 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.92975 0.00066 -0.00175 0.00264 0.00068 1.93043 D9 -1.94684 -0.00164 -0.00757 -0.00749 -0.01518 -1.96202 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.92975 0.00066 -0.00175 0.00264 0.00068 1.93043 D12 -1.94684 -0.00164 -0.00757 -0.00749 -0.01518 -1.96202 Item Value Threshold Converged? Maximum Force 0.016504 0.000450 NO RMS Force 0.004750 0.000300 NO Maximum Displacement 0.073276 0.001800 NO RMS Displacement 0.030318 0.001200 NO Predicted change in Energy=-1.338766D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.629481 2 17 0 0.000000 0.000000 -1.629481 3 17 0 -2.705730 -1.731094 0.000000 4 17 0 2.705730 1.731094 0.000000 5 35 0 -0.798203 3.261769 0.000000 6 35 0 0.798203 -3.261769 0.000000 7 13 0 -0.593257 -1.498731 0.000000 8 13 0 0.593257 1.498731 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.258963 0.000000 3 Cl 3.601787 3.601787 0.000000 4 Cl 3.601787 3.601787 6.424223 0.000000 5 Br 3.732489 3.732489 5.344842 3.823678 0.000000 6 Br 3.732489 3.732489 3.823678 5.344842 6.716030 7 Al 2.292020 2.292020 2.125214 4.616826 4.764909 8 Al 2.292020 2.292020 4.616826 2.125214 2.245989 6 7 8 6 Br 0.000000 7 Al 2.245989 0.000000 8 Al 4.764909 3.223754 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.629481 2 17 0 0.000000 0.000000 -1.629481 3 17 0 1.878665 2.605433 0.000000 4 17 0 -1.878665 -2.605433 0.000000 5 35 0 1.942679 -2.739026 0.000000 6 35 0 -1.942679 2.739026 0.000000 7 13 0 0.000000 1.611877 0.000000 8 13 0 0.000000 -1.611877 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6190649 0.2300686 0.1913151 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 824.0708458189 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4233. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.43D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LAB WEEK\Al2Cl2Br2_5th_Iso_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001668 Ang= 0.19 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) 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=37730252. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41529681 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4233. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 0.000732452 2 17 0.000000000 0.000000000 -0.000732452 3 17 0.009016315 0.000727462 0.000000000 4 17 -0.009016315 -0.000727462 0.000000000 5 35 -0.004377483 0.006107227 0.000000000 6 35 0.004377483 -0.006107227 0.000000000 7 13 -0.014019135 0.003500950 0.000000000 8 13 0.014019135 -0.003500950 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.014019135 RMS 0.005382169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009044423 RMS 0.002895176 Search for a local minimum. Step number 10 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 7 8 9 10 DE= -1.74D-03 DEPred=-1.34D-03 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 2.1966D+00 3.5771D-01 Trust test= 1.30D+00 RLast= 1.19D-01 DXMaxT set to 1.31D+00 ITU= 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.10119 0.11608 0.12745 0.17316 0.18131 Eigenvalues --- 0.18131 0.18223 0.18223 0.19988 0.20378 Eigenvalues --- 0.21265 0.24840 0.30455 0.50690 0.87115 Eigenvalues --- 2.52978 2.59663 2.84143 RFO step: Lambda=-4.99637540D-04 EMin= 1.01189766D-01 Quartic linear search produced a step of 0.42318. Iteration 1 RMS(Cart)= 0.01264233 RMS(Int)= 0.00006163 Iteration 2 RMS(Cart)= 0.00003714 RMS(Int)= 0.00005061 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00005061 ClnCor: largest displacement from symmetrization is 3.98D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33129 0.00096 0.00972 -0.00196 0.00776 4.33905 R2 4.33129 0.00096 0.00972 -0.00196 0.00776 4.33905 R3 4.33129 0.00096 0.00972 -0.00196 0.00776 4.33905 R4 4.33129 0.00096 0.00972 -0.00196 0.00776 4.33905 R5 4.01607 -0.00904 -0.02129 -0.00865 -0.02994 3.98613 R6 4.01607 -0.00904 -0.02129 -0.00865 -0.02994 3.98613 R7 4.24430 0.00751 -0.00209 0.02200 0.01991 4.26421 R8 4.24430 0.00751 -0.00209 0.02200 0.01991 4.26421 A1 1.55993 0.00087 -0.01576 0.00325 -0.01249 1.54744 A2 1.55993 0.00087 -0.01576 0.00325 -0.01249 1.54744 A3 1.58166 -0.00087 0.01576 -0.00325 0.01249 1.59415 A4 1.90581 0.00030 -0.00472 0.00176 -0.00293 1.90288 A5 1.93150 0.00042 0.00005 0.00147 0.00141 1.93291 A6 1.90581 0.00030 -0.00472 0.00176 -0.00293 1.90288 A7 1.93150 0.00042 0.00005 0.00147 0.00141 1.93291 A8 2.12939 -0.00062 -0.00162 -0.00312 -0.00479 2.12460 A9 1.58166 -0.00087 0.01576 -0.00325 0.01249 1.59415 A10 1.90581 0.00030 -0.00472 0.00176 -0.00293 1.90288 A11 1.93150 0.00042 0.00005 0.00147 0.00141 1.93291 A12 1.90581 0.00030 -0.00472 0.00176 -0.00293 1.90288 A13 1.93150 0.00042 0.00005 0.00147 0.00141 1.93291 A14 2.12939 -0.00062 -0.00162 -0.00312 -0.00479 2.12460 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.93043 -0.00004 -0.00029 -0.00091 -0.00114 -1.93157 D3 1.96202 0.00017 0.00642 0.00050 0.00699 1.96901 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.93043 -0.00004 -0.00029 -0.00091 -0.00114 -1.93157 D6 1.96202 0.00017 0.00642 0.00050 0.00699 1.96901 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.93043 0.00004 0.00029 0.00091 0.00114 1.93157 D9 -1.96202 -0.00017 -0.00642 -0.00050 -0.00699 -1.96901 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.93043 0.00004 0.00029 0.00091 0.00114 1.93157 D12 -1.96202 -0.00017 -0.00642 -0.00050 -0.00699 -1.96901 Item Value Threshold Converged? Maximum Force 0.009044 0.000450 NO RMS Force 0.002895 0.000300 NO Maximum Displacement 0.035694 0.001800 NO RMS Displacement 0.012658 0.001200 NO Predicted change in Energy=-4.179942D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.642455 2 17 0 0.000000 0.000000 -1.642455 3 17 0 -2.686841 -1.721288 0.000000 4 17 0 2.686841 1.721288 0.000000 5 35 0 -0.798279 3.271102 0.000000 6 35 0 0.798279 -3.271102 0.000000 7 13 0 -0.589954 -1.492141 0.000000 8 13 0 0.589954 1.492141 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.284910 0.000000 3 Cl 3.588817 3.588817 0.000000 4 Cl 3.588817 3.588817 6.381832 0.000000 5 Br 3.746334 3.746334 5.337661 3.814182 0.000000 6 Br 3.746334 3.746334 3.814182 5.337661 6.734199 7 Al 2.296125 2.296125 2.109370 4.589500 4.767796 8 Al 2.296125 2.296125 4.589500 2.109370 2.256523 6 7 8 6 Br 0.000000 7 Al 2.256523 0.000000 8 Al 4.767796 3.209069 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.642455 2 17 0 0.000000 0.000000 -1.642455 3 17 0 1.865752 2.588612 0.000000 4 17 0 -1.865752 -2.588612 0.000000 5 35 0 1.945079 -2.748459 0.000000 6 35 0 -1.945079 2.748459 0.000000 7 13 0 0.000000 1.604534 0.000000 8 13 0 0.000000 -1.604534 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6226172 0.2290807 0.1913965 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.0039809032 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4235. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.30D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LAB WEEK\Al2Cl2Br2_5th_Iso_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000312 Ang= 0.04 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) 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=37730252. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41586996 A.U. after 10 cycles NFock= 10 Conv=0.73D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4235. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 -0.001576189 2 17 0.000000000 0.000000000 0.001576189 3 17 0.004352493 0.000221811 0.000000000 4 17 -0.004352493 -0.000221811 0.000000000 5 35 -0.002845111 0.003640927 0.000000000 6 35 0.002845111 -0.003640927 0.000000000 7 13 -0.008286570 0.001651231 0.000000000 8 13 0.008286570 -0.001651231 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.008286570 RMS 0.003085215 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004623170 RMS 0.001790991 Search for a local minimum. Step number 11 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 7 8 9 10 11 DE= -5.73D-04 DEPred=-4.18D-04 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 6.11D-02 DXNew= 2.1966D+00 1.8344D-01 Trust test= 1.37D+00 RLast= 6.11D-02 DXMaxT set to 1.31D+00 ITU= 1 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.10119 0.10618 0.13648 0.16734 0.18227 Eigenvalues --- 0.18227 0.18337 0.18337 0.19891 0.20332 Eigenvalues --- 0.20567 0.24989 0.30455 0.34475 0.87115 Eigenvalues --- 2.52344 2.60289 2.84143 RFO step: Lambda=-2.31737500D-04 EMin= 1.01189766D-01 Quartic linear search produced a step of 0.57275. Iteration 1 RMS(Cart)= 0.00778677 RMS(Int)= 0.00000988 Iteration 2 RMS(Cart)= 0.00000913 RMS(Int)= 0.00000804 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000804 ClnCor: largest displacement from symmetrization is 5.11D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33905 0.00015 0.00444 -0.00205 0.00239 4.34144 R2 4.33905 0.00015 0.00444 -0.00205 0.00239 4.34144 R3 4.33905 0.00015 0.00444 -0.00205 0.00239 4.34144 R4 4.33905 0.00015 0.00444 -0.00205 0.00239 4.34144 R5 3.98613 -0.00435 -0.01715 -0.00244 -0.01958 3.96655 R6 3.98613 -0.00435 -0.01715 -0.00244 -0.01958 3.96655 R7 4.26421 0.00462 0.01140 0.01056 0.02196 4.28617 R8 4.26421 0.00462 0.01140 0.01056 0.02196 4.28617 A1 1.54744 0.00247 -0.00716 0.00976 0.00261 1.55005 A2 1.54744 0.00247 -0.00716 0.00976 0.00261 1.55005 A3 1.59415 -0.00247 0.00716 -0.00976 -0.00261 1.59154 A4 1.90288 0.00069 -0.00168 0.00339 0.00171 1.90459 A5 1.93291 0.00041 0.00081 0.00047 0.00126 1.93417 A6 1.90288 0.00069 -0.00168 0.00339 0.00171 1.90459 A7 1.93291 0.00041 0.00081 0.00047 0.00126 1.93417 A8 2.12460 -0.00028 -0.00274 -0.00035 -0.00309 2.12151 A9 1.59415 -0.00247 0.00716 -0.00976 -0.00261 1.59154 A10 1.90288 0.00069 -0.00168 0.00339 0.00171 1.90459 A11 1.93291 0.00041 0.00081 0.00047 0.00126 1.93417 A12 1.90288 0.00069 -0.00168 0.00339 0.00171 1.90459 A13 1.93291 0.00041 0.00081 0.00047 0.00126 1.93417 A14 2.12460 -0.00028 -0.00274 -0.00035 -0.00309 2.12151 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.93157 0.00009 -0.00065 -0.00047 -0.00111 -1.93268 D3 1.96901 -0.00052 0.00400 -0.00351 0.00051 1.96951 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.93157 0.00009 -0.00065 -0.00047 -0.00111 -1.93268 D6 1.96901 -0.00052 0.00400 -0.00351 0.00051 1.96951 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.93157 -0.00009 0.00065 0.00047 0.00111 1.93268 D9 -1.96901 0.00052 -0.00400 0.00351 -0.00051 -1.96951 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.93157 -0.00009 0.00065 0.00047 0.00111 1.93268 D12 -1.96901 0.00052 -0.00400 0.00351 -0.00051 -1.96951 Item Value Threshold Converged? Maximum Force 0.004623 0.000450 NO RMS Force 0.001791 0.000300 NO Maximum Displacement 0.027852 0.001800 NO RMS Displacement 0.007792 0.001200 NO Predicted change in Energy=-2.053515D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.641264 2 17 0 0.000000 0.000000 -1.641264 3 17 0 -2.679631 -1.723218 0.000000 4 17 0 2.679631 1.723218 0.000000 5 35 0 -0.797602 3.285841 0.000000 6 35 0 0.797602 -3.285841 0.000000 7 13 0 -0.593164 -1.494126 0.000000 8 13 0 0.593164 1.494126 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.282529 0.000000 3 Cl 3.583804 3.583804 0.000000 4 Cl 3.583804 3.583804 6.371783 0.000000 5 Br 3.758546 3.758546 5.350954 3.812210 0.000000 6 Br 3.758546 3.758546 3.812210 5.350954 6.762520 7 Al 2.297391 2.297391 2.099006 4.589389 4.784336 8 Al 2.297391 2.297391 4.589389 2.099006 2.268144 6 7 8 6 Br 0.000000 7 Al 2.268144 0.000000 8 Al 4.784336 3.215124 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.641264 2 17 0 0.000000 0.000000 -1.641264 3 17 0 1.854706 2.590361 0.000000 4 17 0 -1.854706 -2.590361 0.000000 5 35 0 1.953742 -2.759676 0.000000 6 35 0 -1.953742 2.759676 0.000000 7 13 0 0.000000 1.607562 0.000000 8 13 0 0.000000 -1.607562 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6249496 0.2274467 0.1904324 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.1332906149 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4235. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.34D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LAB WEEK\Al2Cl2Br2_5th_Iso_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000505 Ang= -0.06 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (AU) (BG) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (AG) (BU) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) 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=37730252. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41614512 A.U. after 10 cycles NFock= 10 Conv=0.54D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4235. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 -0.001661299 2 17 0.000000000 0.000000000 0.001661299 3 17 0.001264044 -0.000106535 0.000000000 4 17 -0.001264044 0.000106535 0.000000000 5 35 -0.001075026 0.001100848 0.000000000 6 35 0.001075026 -0.001100848 0.000000000 7 13 -0.003451269 0.000002681 0.000000000 8 13 0.003451269 -0.000002681 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.003451269 RMS 0.001246592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002173782 RMS 0.000947664 Search for a local minimum. Step number 12 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 7 8 9 10 11 12 DE= -2.75D-04 DEPred=-2.05D-04 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 4.27D-02 DXNew= 2.1966D+00 1.2816D-01 Trust test= 1.34D+00 RLast= 4.27D-02 DXMaxT set to 1.31D+00 ITU= 1 1 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.10119 0.10609 0.13965 0.17000 0.18210 Eigenvalues --- 0.18210 0.18319 0.18319 0.18987 0.19900 Eigenvalues --- 0.20335 0.22906 0.26523 0.30455 0.87115 Eigenvalues --- 2.52485 2.60200 2.84143 RFO step: Lambda=-9.60721990D-05 EMin= 1.01189766D-01 Quartic linear search produced a step of 0.54609. Iteration 1 RMS(Cart)= 0.00873308 RMS(Int)= 0.00002357 Iteration 2 RMS(Cart)= 0.00002375 RMS(Int)= 0.00000782 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000782 ClnCor: largest displacement from symmetrization is 4.41D-10 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34144 -0.00006 0.00131 -0.00174 -0.00043 4.34101 R2 4.34144 -0.00006 0.00131 -0.00174 -0.00043 4.34101 R3 4.34144 -0.00006 0.00131 -0.00174 -0.00043 4.34101 R4 4.34144 -0.00006 0.00131 -0.00174 -0.00043 4.34101 R5 3.96655 -0.00125 -0.01069 0.00252 -0.00817 3.95838 R6 3.96655 -0.00125 -0.01069 0.00252 -0.00817 3.95838 R7 4.28617 0.00153 0.01199 0.00165 0.01364 4.29981 R8 4.28617 0.00153 0.01199 0.00165 0.01364 4.29981 A1 1.55005 0.00217 0.00143 0.00880 0.01022 1.56027 A2 1.55005 0.00217 0.00143 0.00880 0.01022 1.56027 A3 1.59154 -0.00217 -0.00143 -0.00880 -0.01022 1.58132 A4 1.90459 0.00068 0.00094 0.00335 0.00430 1.90889 A5 1.93417 0.00019 0.00069 -0.00051 0.00016 1.93434 A6 1.90459 0.00068 0.00094 0.00335 0.00430 1.90889 A7 1.93417 0.00019 0.00069 -0.00051 0.00016 1.93434 A8 2.12151 -0.00009 -0.00169 0.00071 -0.00099 2.12052 A9 1.59154 -0.00217 -0.00143 -0.00880 -0.01022 1.58132 A10 1.90459 0.00068 0.00094 0.00335 0.00430 1.90889 A11 1.93417 0.00019 0.00069 -0.00051 0.00016 1.93434 A12 1.90459 0.00068 0.00094 0.00335 0.00430 1.90889 A13 1.93417 0.00019 0.00069 -0.00051 0.00016 1.93434 A14 2.12151 -0.00009 -0.00169 0.00071 -0.00099 2.12052 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.93268 -0.00001 -0.00061 -0.00076 -0.00136 -1.93404 D3 1.96951 -0.00067 0.00028 -0.00436 -0.00408 1.96544 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.93268 -0.00001 -0.00061 -0.00076 -0.00136 -1.93404 D6 1.96951 -0.00067 0.00028 -0.00436 -0.00408 1.96544 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.93268 0.00001 0.00061 0.00076 0.00136 1.93404 D9 -1.96951 0.00067 -0.00028 0.00436 0.00408 -1.96544 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.93268 0.00001 0.00061 0.00076 0.00136 1.93404 D12 -1.96951 0.00067 -0.00028 0.00436 0.00408 -1.96544 Item Value Threshold Converged? Maximum Force 0.002174 0.000450 NO RMS Force 0.000948 0.000300 NO Maximum Displacement 0.021397 0.001800 NO RMS Displacement 0.008720 0.001200 NO Predicted change in Energy=-8.662397D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.632862 2 17 0 0.000000 0.000000 -1.632862 3 17 0 -2.681604 -1.731891 0.000000 4 17 0 2.681604 1.731891 0.000000 5 35 0 -0.796191 3.297164 0.000000 6 35 0 0.796191 -3.297164 0.000000 7 13 0 -0.599760 -1.500335 0.000000 8 13 0 0.599760 1.500335 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.265725 0.000000 3 Cl 3.585622 3.585622 0.000000 4 Cl 3.585622 3.585622 6.384496 0.000000 5 Br 3.764499 3.764499 5.370863 3.813809 0.000000 6 Br 3.764499 3.764499 3.813809 5.370863 6.783866 7 Al 2.297163 2.297163 2.094683 4.605934 4.801519 8 Al 2.297163 2.297163 4.605934 2.094683 2.275362 6 7 8 6 Br 0.000000 7 Al 2.275362 0.000000 8 Al 4.801519 3.231542 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.632862 2 17 0 0.000000 0.000000 -1.632862 3 17 0 1.847159 2.603546 0.000000 4 17 0 -1.847159 -2.603546 0.000000 5 35 0 1.963186 -2.766064 0.000000 6 35 0 -1.963186 2.766064 0.000000 7 13 0 0.000000 1.615771 0.000000 8 13 0 0.000000 -1.615771 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6257153 0.2261424 0.1893143 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 824.7386164111 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.47D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LAB WEEK\Al2Cl2Br2_5th_Iso_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001006 Ang= -0.12 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) 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=37730252. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41625438 A.U. after 10 cycles NFock= 10 Conv=0.66D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 -0.000591301 2 17 0.000000000 0.000000000 0.000591301 3 17 0.000056743 -0.000210081 0.000000000 4 17 -0.000056743 0.000210081 0.000000000 5 35 0.000060757 -0.000365590 0.000000000 6 35 -0.000060757 0.000365590 0.000000000 7 13 -0.000790809 -0.000661798 0.000000000 8 13 0.000790809 0.000661798 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000790809 RMS 0.000364885 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000923972 RMS 0.000396066 Search for a local minimum. Step number 13 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 7 8 9 10 11 12 13 DE= -1.09D-04 DEPred=-8.66D-05 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 3.28D-02 DXNew= 2.1966D+00 9.8330D-02 Trust test= 1.26D+00 RLast= 3.28D-02 DXMaxT set to 1.31D+00 ITU= 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.10119 0.10269 0.12599 0.15757 0.18139 Eigenvalues --- 0.18139 0.18231 0.18231 0.19565 0.19967 Eigenvalues --- 0.20363 0.22212 0.26308 0.30455 0.87115 Eigenvalues --- 2.53026 2.59747 2.84143 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-1.41478517D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.35004 -0.35004 Iteration 1 RMS(Cart)= 0.00534882 RMS(Int)= 0.00001328 Iteration 2 RMS(Cart)= 0.00001120 RMS(Int)= 0.00000820 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000820 ClnCor: largest displacement from symmetrization is 7.12D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34101 0.00006 -0.00015 0.00018 0.00003 4.34104 R2 4.34101 0.00006 -0.00015 0.00018 0.00003 4.34104 R3 4.34101 0.00006 -0.00015 0.00018 0.00003 4.34104 R4 4.34101 0.00006 -0.00015 0.00018 0.00003 4.34104 R5 3.95838 -0.00004 -0.00286 0.00185 -0.00101 3.95736 R6 3.95838 -0.00004 -0.00286 0.00185 -0.00101 3.95736 R7 4.29981 -0.00032 0.00478 -0.00374 0.00103 4.30085 R8 4.29981 -0.00032 0.00478 -0.00374 0.00103 4.30085 A1 1.56027 0.00092 0.00358 0.00321 0.00679 1.56707 A2 1.56027 0.00092 0.00358 0.00321 0.00679 1.56707 A3 1.58132 -0.00092 -0.00358 -0.00321 -0.00679 1.57452 A4 1.90889 0.00043 0.00150 0.00175 0.00326 1.91215 A5 1.93434 -0.00006 0.00006 -0.00106 -0.00101 1.93332 A6 1.90889 0.00043 0.00150 0.00175 0.00326 1.91215 A7 1.93434 -0.00006 0.00006 -0.00106 -0.00101 1.93332 A8 2.12052 -0.00004 -0.00035 0.00079 0.00044 2.12096 A9 1.58132 -0.00092 -0.00358 -0.00321 -0.00679 1.57452 A10 1.90889 0.00043 0.00150 0.00175 0.00326 1.91215 A11 1.93434 -0.00006 0.00006 -0.00106 -0.00101 1.93332 A12 1.90889 0.00043 0.00150 0.00175 0.00326 1.91215 A13 1.93434 -0.00006 0.00006 -0.00106 -0.00101 1.93332 A14 2.12052 -0.00004 -0.00035 0.00079 0.00044 2.12096 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.93404 -0.00017 -0.00048 -0.00090 -0.00136 -1.93540 D3 1.96544 -0.00046 -0.00143 -0.00266 -0.00408 1.96136 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.93404 -0.00017 -0.00048 -0.00090 -0.00136 -1.93540 D6 1.96544 -0.00046 -0.00143 -0.00266 -0.00408 1.96136 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.93404 0.00017 0.00048 0.00090 0.00136 1.93540 D9 -1.96544 0.00046 0.00143 0.00266 0.00408 -1.96136 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.93404 0.00017 0.00048 0.00090 0.00136 1.93540 D12 -1.96544 0.00046 0.00143 0.00266 0.00408 -1.96136 Item Value Threshold Converged? Maximum Force 0.000924 0.000450 NO RMS Force 0.000396 0.000300 NO Maximum Displacement 0.012591 0.001800 NO RMS Displacement 0.005346 0.001200 NO Predicted change in Energy=-1.931178D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.627374 2 17 0 0.000000 0.000000 -1.627374 3 17 0 -2.685584 -1.738553 0.000000 4 17 0 2.685584 1.738553 0.000000 5 35 0 -0.794816 3.299231 0.000000 6 35 0 0.794816 -3.299231 0.000000 7 13 0 -0.604572 -1.504383 0.000000 8 13 0 0.604572 1.504383 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.254748 0.000000 3 Cl 3.589328 3.589328 0.000000 4 Cl 3.589328 3.589328 6.398415 0.000000 5 Br 3.763643 3.763643 5.380918 3.814302 0.000000 6 Br 3.763643 3.763643 3.814302 5.380918 6.787241 7 Al 2.297177 2.297177 2.094146 4.619715 4.807380 8 Al 2.297177 2.297177 4.619715 2.094146 2.275910 6 7 8 6 Br 0.000000 7 Al 2.275910 0.000000 8 Al 4.807380 3.242638 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.627374 2 17 0 0.000000 0.000000 -1.627374 3 17 0 1.843602 2.614586 0.000000 4 17 0 -1.843602 -2.614586 0.000000 5 35 0 1.967737 -2.764900 0.000000 6 35 0 -1.967737 2.764900 0.000000 7 13 0 0.000000 1.621319 0.000000 8 13 0 0.000000 -1.621319 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6254347 0.2258370 0.1888978 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 824.3800705722 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.56D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LAB WEEK\Al2Cl2Br2_5th_Iso_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000839 Ang= -0.10 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=37730252. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41627839 A.U. after 7 cycles NFock= 7 Conv=0.84D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 0.000117964 2 17 0.000000000 0.000000000 -0.000117964 3 17 -0.000012750 -0.000174138 0.000000000 4 17 0.000012750 0.000174138 0.000000000 5 35 0.000189877 -0.000416782 0.000000000 6 35 -0.000189877 0.000416782 0.000000000 7 13 -0.000260638 -0.000341736 0.000000000 8 13 0.000260638 0.000341736 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000416782 RMS 0.000191241 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000443413 RMS 0.000185046 Search for a local minimum. Step number 14 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 7 8 9 10 11 12 13 14 DE= -2.40D-05 DEPred=-1.93D-05 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.76D-02 DXNew= 2.1966D+00 5.2811D-02 Trust test= 1.24D+00 RLast= 1.76D-02 DXMaxT set to 1.31D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.07877 0.10119 0.11653 0.14879 0.18092 Eigenvalues --- 0.18092 0.18168 0.18168 0.20017 0.20382 Eigenvalues --- 0.21067 0.23343 0.25646 0.30455 0.87115 Eigenvalues --- 2.53397 2.59446 2.84143 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-3.12240422D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.62454 -0.80560 0.18105 Iteration 1 RMS(Cart)= 0.00278460 RMS(Int)= 0.00000297 Iteration 2 RMS(Cart)= 0.00000268 RMS(Int)= 0.00000188 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000188 ClnCor: largest displacement from symmetrization is 2.86D-09 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34104 0.00014 0.00009 0.00092 0.00102 4.34205 R2 4.34104 0.00014 0.00009 0.00092 0.00102 4.34205 R3 4.34104 0.00014 0.00009 0.00092 0.00102 4.34205 R4 4.34104 0.00014 0.00009 0.00092 0.00102 4.34205 R5 3.95736 0.00003 0.00085 -0.00126 -0.00041 3.95695 R6 3.95736 0.00003 0.00085 -0.00126 -0.00041 3.95695 R7 4.30085 -0.00044 -0.00182 -0.00035 -0.00217 4.29867 R8 4.30085 -0.00044 -0.00182 -0.00035 -0.00217 4.29867 A1 1.56707 0.00010 0.00239 -0.00029 0.00210 1.56917 A2 1.56707 0.00010 0.00239 -0.00029 0.00210 1.56917 A3 1.57452 -0.00010 -0.00239 0.00029 -0.00210 1.57242 A4 1.91215 0.00022 0.00126 0.00096 0.00221 1.91436 A5 1.93332 -0.00014 -0.00066 -0.00088 -0.00155 1.93177 A6 1.91215 0.00022 0.00126 0.00096 0.00221 1.91436 A7 1.93332 -0.00014 -0.00066 -0.00088 -0.00155 1.93177 A8 2.12096 -0.00006 0.00045 -0.00026 0.00019 2.12115 A9 1.57452 -0.00010 -0.00239 0.00029 -0.00210 1.57242 A10 1.91215 0.00022 0.00126 0.00096 0.00221 1.91436 A11 1.93332 -0.00014 -0.00066 -0.00088 -0.00155 1.93177 A12 1.91215 0.00022 0.00126 0.00096 0.00221 1.91436 A13 1.93332 -0.00014 -0.00066 -0.00088 -0.00155 1.93177 A14 2.12096 -0.00006 0.00045 -0.00026 0.00019 2.12115 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.93540 -0.00022 -0.00061 -0.00127 -0.00188 -1.93728 D3 1.96136 -0.00022 -0.00181 -0.00097 -0.00278 1.95858 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.93540 -0.00022 -0.00061 -0.00127 -0.00188 -1.93728 D6 1.96136 -0.00022 -0.00181 -0.00097 -0.00278 1.95858 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.93540 0.00022 0.00061 0.00127 0.00188 1.93728 D9 -1.96136 0.00022 0.00181 0.00097 0.00278 -1.95858 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.93540 0.00022 0.00061 0.00127 0.00188 1.93728 D12 -1.96136 0.00022 0.00181 0.00097 0.00278 -1.95858 Item Value Threshold Converged? Maximum Force 0.000443 0.000450 YES RMS Force 0.000185 0.000300 YES Maximum Displacement 0.007059 0.001800 NO RMS Displacement 0.002785 0.001200 NO Predicted change in Energy=-4.334691D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.626051 2 17 0 0.000000 0.000000 -1.626051 3 17 0 -2.688068 -1.742289 0.000000 4 17 0 2.688068 1.742289 0.000000 5 35 0 -0.793791 3.297263 0.000000 6 35 0 0.793791 -3.297263 0.000000 7 13 0 -0.607580 -1.505422 0.000000 8 13 0 0.607580 1.505422 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.252101 0.000000 3 Cl 3.592397 3.592397 0.000000 4 Cl 3.592397 3.592397 6.406646 0.000000 5 Br 3.761128 3.761128 5.383806 3.813303 0.000000 6 Br 3.761128 3.761128 3.813303 5.383806 6.782933 7 Al 2.297714 2.297714 2.093928 4.626978 4.806294 8 Al 2.297714 2.297714 4.626978 2.093928 2.274760 6 7 8 6 Br 0.000000 7 Al 2.274760 0.000000 8 Al 4.806294 3.246813 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.626051 2 17 0 0.000000 0.000000 -1.626051 3 17 0 1.840633 2.621707 0.000000 4 17 0 -1.840633 -2.621707 0.000000 5 35 0 1.970142 -2.760541 0.000000 6 35 0 -1.970142 2.760541 0.000000 7 13 0 0.000000 1.623407 0.000000 8 13 0 0.000000 -1.623407 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6249100 0.2259762 0.1889047 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 824.1602347604 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.60D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LAB WEEK\Al2Cl2Br2_5th_Iso_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000726 Ang= -0.08 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=37730252. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41628498 A.U. after 7 cycles NFock= 7 Conv=0.86D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 0.000213671 2 17 0.000000000 0.000000000 -0.000213671 3 17 -0.000026233 -0.000113000 0.000000000 4 17 0.000026233 0.000113000 0.000000000 5 35 0.000029781 -0.000121983 0.000000000 6 35 -0.000029781 0.000121983 0.000000000 7 13 -0.000166036 0.000066390 0.000000000 8 13 0.000166036 -0.000066390 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000213671 RMS 0.000094364 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000169957 RMS 0.000104071 Search for a local minimum. Step number 15 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 7 8 9 10 11 12 13 14 15 DE= -6.58D-06 DEPred=-4.33D-06 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 1.03D-02 DXNew= 2.1966D+00 3.0865D-02 Trust test= 1.52D+00 RLast= 1.03D-02 DXMaxT set to 1.31D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05083 0.10119 0.11072 0.15057 0.18082 Eigenvalues --- 0.18082 0.18144 0.18144 0.19064 0.20036 Eigenvalues --- 0.20384 0.24573 0.26242 0.30455 0.87115 Eigenvalues --- 2.53525 2.59362 2.84143 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-1.07579682D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.15307 -1.64848 0.60676 -0.11135 Iteration 1 RMS(Cart)= 0.00224304 RMS(Int)= 0.00000204 Iteration 2 RMS(Cart)= 0.00000217 RMS(Int)= 0.00000119 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000119 ClnCor: largest displacement from symmetrization is 9.78D-09 for atom 1. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34205 0.00008 0.00111 -0.00025 0.00086 4.34291 R2 4.34205 0.00008 0.00111 -0.00025 0.00086 4.34291 R3 4.34205 0.00008 0.00111 -0.00025 0.00086 4.34291 R4 4.34205 0.00008 0.00111 -0.00025 0.00086 4.34291 R5 3.95695 0.00004 -0.00088 0.00071 -0.00017 3.95678 R6 3.95695 0.00004 -0.00088 0.00071 -0.00017 3.95678 R7 4.29867 -0.00011 -0.00150 0.00075 -0.00075 4.29793 R8 4.29867 -0.00011 -0.00150 0.00075 -0.00075 4.29793 A1 1.56917 -0.00014 0.00019 -0.00025 -0.00005 1.56911 A2 1.56917 -0.00014 0.00019 -0.00025 -0.00005 1.56911 A3 1.57242 0.00014 -0.00019 0.00025 0.00005 1.57248 A4 1.91436 0.00010 0.00142 0.00062 0.00204 1.91640 A5 1.93177 -0.00011 -0.00127 -0.00049 -0.00176 1.93002 A6 1.91436 0.00010 0.00142 0.00062 0.00204 1.91640 A7 1.93177 -0.00011 -0.00127 -0.00049 -0.00176 1.93002 A8 2.12115 -0.00005 -0.00011 -0.00033 -0.00043 2.12072 A9 1.57242 0.00014 -0.00019 0.00025 0.00005 1.57248 A10 1.91436 0.00010 0.00142 0.00062 0.00204 1.91640 A11 1.93177 -0.00011 -0.00127 -0.00049 -0.00176 1.93002 A12 1.91436 0.00010 0.00142 0.00062 0.00204 1.91640 A13 1.93177 -0.00011 -0.00127 -0.00049 -0.00176 1.93002 A14 2.12115 -0.00005 -0.00011 -0.00033 -0.00043 2.12072 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.93728 -0.00017 -0.00164 -0.00085 -0.00249 -1.93977 D3 1.95858 -0.00009 -0.00164 -0.00051 -0.00215 1.95643 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.93728 -0.00017 -0.00164 -0.00085 -0.00249 -1.93977 D6 1.95858 -0.00009 -0.00164 -0.00051 -0.00215 1.95643 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.93728 0.00017 0.00164 0.00085 0.00249 1.93977 D9 -1.95858 0.00009 0.00164 0.00051 0.00215 -1.95643 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.93728 0.00017 0.00164 0.00085 0.00249 1.93977 D12 -1.95858 0.00009 0.00164 0.00051 0.00215 -1.95643 Item Value Threshold Converged? Maximum Force 0.000170 0.000450 YES RMS Force 0.000104 0.000300 YES Maximum Displacement 0.004984 0.001800 NO RMS Displacement 0.002243 0.001200 NO Predicted change in Energy=-1.544751D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.626417 2 17 0 0.000000 0.000000 -1.626417 3 17 0 -2.689980 -1.744926 0.000000 4 17 0 2.689980 1.744926 0.000000 5 35 0 -0.793236 3.294662 0.000000 6 35 0 0.793236 -3.294662 0.000000 7 13 0 -0.609964 -1.504757 0.000000 8 13 0 0.609964 1.504757 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.252833 0.000000 3 Cl 3.595273 3.595273 0.000000 4 Cl 3.595273 3.595273 6.412725 0.000000 5 Br 3.758890 3.758890 5.384708 3.812411 0.000000 6 Br 3.758890 3.758890 3.812411 5.384708 6.777616 7 Al 2.298169 2.298169 2.093835 4.631422 4.802917 8 Al 2.298169 2.298169 4.631422 2.093835 2.274364 6 7 8 6 Br 0.000000 7 Al 2.274364 0.000000 8 Al 4.802917 3.247368 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.626417 2 17 0 0.000000 0.000000 -1.626417 3 17 0 1.837441 2.627655 0.000000 4 17 0 -1.837441 -2.627655 0.000000 5 35 0 1.972831 -2.755351 0.000000 6 35 0 -1.972831 2.755351 0.000000 7 13 0 0.000000 1.623684 0.000000 8 13 0 0.000000 -1.623684 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6242202 0.2261948 0.1890060 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.9704323072 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.62D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LAB WEEK\Al2Cl2Br2_5th_Iso_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000774 Ang= -0.09 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=37730252. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41628768 A.U. after 7 cycles NFock= 7 Conv=0.56D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 0.000088466 2 17 0.000000000 0.000000000 -0.000088466 3 17 -0.000007670 -0.000030694 0.000000000 4 17 0.000007670 0.000030694 0.000000000 5 35 -0.000033458 0.000017721 0.000000000 6 35 0.000033458 -0.000017721 0.000000000 7 13 -0.000069324 0.000152668 0.000000000 8 13 0.000069324 -0.000152668 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000152668 RMS 0.000056549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000115063 RMS 0.000049906 Search for a local minimum. Step number 16 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 7 8 9 10 11 12 13 14 15 16 DE= -2.70D-06 DEPred=-1.54D-06 R= 1.75D+00 TightC=F SS= 1.41D+00 RLast= 8.77D-03 DXNew= 2.1966D+00 2.6300D-02 Trust test= 1.75D+00 RLast= 8.77D-03 DXMaxT set to 1.31D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.03801 0.10119 0.12291 0.14259 0.16339 Eigenvalues --- 0.18090 0.18090 0.18138 0.18138 0.20040 Eigenvalues --- 0.20379 0.23462 0.26319 0.30455 0.87115 Eigenvalues --- 2.53529 2.59373 2.84143 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-2.44053342D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.89426 -1.42473 0.58622 -0.06103 0.00528 Iteration 1 RMS(Cart)= 0.00101703 RMS(Int)= 0.00000128 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000120 ClnCor: largest displacement from symmetrization is 1.15D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34291 0.00000 0.00023 -0.00016 0.00008 4.34299 R2 4.34291 0.00000 0.00023 -0.00016 0.00008 4.34299 R3 4.34291 0.00000 0.00023 -0.00016 0.00008 4.34299 R4 4.34291 0.00000 0.00023 -0.00016 0.00008 4.34299 R5 3.95678 0.00001 0.00005 -0.00007 -0.00002 3.95676 R6 3.95678 0.00001 0.00005 -0.00007 -0.00002 3.95676 R7 4.29793 0.00004 0.00047 -0.00002 0.00045 4.29837 R8 4.29793 0.00004 0.00047 -0.00002 0.00045 4.29837 A1 1.56911 -0.00012 -0.00084 -0.00003 -0.00087 1.56825 A2 1.56911 -0.00012 -0.00084 -0.00003 -0.00087 1.56825 A3 1.57248 0.00012 0.00084 0.00003 0.00087 1.57335 A4 1.91640 0.00002 0.00081 0.00001 0.00082 1.91722 A5 1.93002 -0.00005 -0.00081 -0.00006 -0.00087 1.92915 A6 1.91640 0.00002 0.00081 0.00001 0.00082 1.91722 A7 1.93002 -0.00005 -0.00081 -0.00006 -0.00087 1.92915 A8 2.12072 -0.00001 -0.00046 0.00006 -0.00040 2.12032 A9 1.57248 0.00012 0.00084 0.00003 0.00087 1.57335 A10 1.91640 0.00002 0.00081 0.00001 0.00082 1.91722 A11 1.93002 -0.00005 -0.00081 -0.00006 -0.00087 1.92915 A12 1.91640 0.00002 0.00081 0.00001 0.00082 1.91722 A13 1.93002 -0.00005 -0.00081 -0.00006 -0.00087 1.92915 A14 2.12072 -0.00001 -0.00046 0.00006 -0.00040 2.12032 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.93977 -0.00006 -0.00130 -0.00003 -0.00133 -1.94110 D3 1.95643 -0.00002 -0.00065 -0.00006 -0.00072 1.95571 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.93977 -0.00006 -0.00130 -0.00003 -0.00133 -1.94110 D6 1.95643 -0.00002 -0.00065 -0.00006 -0.00072 1.95571 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.93977 0.00006 0.00130 0.00003 0.00133 1.94110 D9 -1.95643 0.00002 0.00065 0.00006 0.00072 -1.95571 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.93977 0.00006 0.00130 0.00003 0.00133 1.94110 D12 -1.95643 0.00002 0.00065 0.00006 0.00072 -1.95571 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.002653 0.001800 NO RMS Displacement 0.001017 0.001200 YES Predicted change in Energy=-3.101611D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.627150 2 17 0 0.000000 0.000000 -1.627150 3 17 0 -2.690567 -1.745513 0.000000 4 17 0 2.690567 1.745513 0.000000 5 35 0 -0.793284 3.293258 0.000000 6 35 0 0.793284 -3.293258 0.000000 7 13 0 -0.610751 -1.503706 0.000000 8 13 0 0.610751 1.503706 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.254299 0.000000 3 Cl 3.596329 3.596329 0.000000 4 Cl 3.596329 3.596329 6.414349 0.000000 5 Br 3.757987 3.757987 5.384133 3.812183 0.000000 6 Br 3.757987 3.757987 3.812183 5.384133 6.774909 7 Al 2.298209 2.298209 2.093826 4.632076 4.800435 8 Al 2.298209 2.298209 4.632076 2.093826 2.274602 6 7 8 6 Br 0.000000 7 Al 2.274602 0.000000 8 Al 4.800435 3.246011 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.627150 2 17 0 0.000000 0.000000 -1.627150 3 17 0 1.835944 2.629692 0.000000 4 17 0 -1.835944 -2.629692 0.000000 5 35 0 1.974255 -2.752665 0.000000 6 35 0 -1.974255 2.752665 0.000000 7 13 0 0.000000 1.623006 0.000000 8 13 0 0.000000 -1.623006 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6238593 0.2263303 0.1890910 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 823.9226482707 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.62D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LAB WEEK\Al2Cl2Br2_5th_Iso_Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000371 Ang= -0.04 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=37730252. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41628814 A.U. after 6 cycles NFock= 6 Conv=0.88D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000000000 -0.000021884 2 17 0.000000000 0.000000000 0.000021884 3 17 0.000007046 0.000010288 0.000000000 4 17 -0.000007046 -0.000010288 0.000000000 5 35 -0.000003773 -0.000003543 0.000000000 6 35 0.000003773 0.000003543 0.000000000 7 13 -0.000011895 0.000021892 0.000000000 8 13 0.000011895 -0.000021892 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000021892 RMS 0.000010336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000019353 RMS 0.000009424 Search for a local minimum. Step number 17 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 7 8 9 10 11 12 13 14 15 16 17 DE= -4.66D-07 DEPred=-3.10D-07 R= 1.50D+00 Trust test= 1.50D+00 RLast= 4.31D-03 DXMaxT set to 1.31D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.03659 0.10119 0.10837 0.14087 0.15313 Eigenvalues --- 0.18100 0.18100 0.18143 0.18143 0.20035 Eigenvalues --- 0.20374 0.21394 0.25207 0.30455 0.87115 Eigenvalues --- 2.53480 2.59413 2.84143 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda= 0.00000000D+00. DidBck=F Rises=F RFO-DIIS coefs: 2.37709 -2.55878 1.84896 -0.71749 0.05021 Iteration 1 RMS(Cart)= 0.00019829 RMS(Int)= 0.00000161 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000161 ClnCor: largest displacement from symmetrization is 1.90D-11 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34299 -0.00002 -0.00024 0.00002 -0.00022 4.34277 R2 4.34299 -0.00002 -0.00024 0.00002 -0.00022 4.34277 R3 4.34299 -0.00002 -0.00024 0.00002 -0.00022 4.34277 R4 4.34299 -0.00002 -0.00024 0.00002 -0.00022 4.34277 R5 3.95676 -0.00001 -0.00004 -0.00002 -0.00006 3.95670 R6 3.95676 -0.00001 -0.00004 -0.00002 -0.00006 3.95670 R7 4.29837 0.00000 0.00000 0.00001 0.00001 4.29839 R8 4.29837 0.00000 0.00000 0.00001 0.00001 4.29839 A1 1.56825 -0.00001 -0.00007 0.00000 -0.00007 1.56817 A2 1.56825 -0.00001 -0.00007 0.00000 -0.00007 1.56817 A3 1.57335 0.00001 0.00007 0.00000 0.00007 1.57342 A4 1.91722 0.00000 0.00003 -0.00001 0.00002 1.91724 A5 1.92915 -0.00001 -0.00010 -0.00002 -0.00012 1.92902 A6 1.91722 0.00000 0.00003 -0.00001 0.00002 1.91724 A7 1.92915 -0.00001 -0.00010 -0.00002 -0.00012 1.92902 A8 2.12032 0.00001 0.00007 0.00005 0.00011 2.12043 A9 1.57335 0.00001 0.00007 0.00000 0.00007 1.57342 A10 1.91722 0.00000 0.00003 -0.00001 0.00002 1.91724 A11 1.92915 -0.00001 -0.00010 -0.00002 -0.00012 1.92902 A12 1.91722 0.00000 0.00003 -0.00001 0.00002 1.91724 A13 1.92915 -0.00001 -0.00010 -0.00002 -0.00012 1.92902 A14 2.12032 0.00001 0.00007 0.00005 0.00011 2.12043 D1 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D2 -1.94110 0.00000 -0.00007 0.00001 -0.00005 -1.94116 D3 1.95571 -0.00001 -0.00010 -0.00002 -0.00012 1.95559 D4 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D5 -1.94110 0.00000 -0.00007 0.00001 -0.00005 -1.94116 D6 1.95571 -0.00001 -0.00010 -0.00002 -0.00012 1.95559 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 1.94110 0.00000 0.00007 -0.00001 0.00005 1.94116 D9 -1.95571 0.00001 0.00010 0.00002 0.00012 -1.95559 D10 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D11 1.94110 0.00000 0.00007 -0.00001 0.00005 1.94116 D12 -1.95571 0.00001 0.00010 0.00002 0.00012 -1.95559 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.000584 0.001800 YES RMS Displacement 0.000198 0.001200 YES Predicted change in Energy=-3.789425D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 2.2982 -DE/DX = 0.0 ! ! R2 R(1,8) 2.2982 -DE/DX = 0.0 ! ! R3 R(2,7) 2.2982 -DE/DX = 0.0 ! ! R4 R(2,8) 2.2982 -DE/DX = 0.0 ! ! R5 R(3,7) 2.0938 -DE/DX = 0.0 ! ! R6 R(4,8) 2.0938 -DE/DX = 0.0 ! ! R7 R(5,8) 2.2746 -DE/DX = 0.0 ! ! R8 R(6,7) 2.2746 -DE/DX = 0.0 ! ! A1 A(7,1,8) 89.8539 -DE/DX = 0.0 ! ! A2 A(7,2,8) 89.8539 -DE/DX = 0.0 ! ! A3 A(1,7,2) 90.1461 -DE/DX = 0.0 ! ! A4 A(1,7,3) 109.8485 -DE/DX = 0.0 ! ! A5 A(1,7,6) 110.532 -DE/DX = 0.0 ! ! A6 A(2,7,3) 109.8485 -DE/DX = 0.0 ! ! A7 A(2,7,6) 110.532 -DE/DX = 0.0 ! ! A8 A(3,7,6) 121.4852 -DE/DX = 0.0 ! ! A9 A(1,8,2) 90.1461 -DE/DX = 0.0 ! ! A10 A(1,8,4) 109.8485 -DE/DX = 0.0 ! ! A11 A(1,8,5) 110.532 -DE/DX = 0.0 ! ! A12 A(2,8,4) 109.8485 -DE/DX = 0.0 ! ! A13 A(2,8,5) 110.532 -DE/DX = 0.0 ! ! A14 A(4,8,5) 121.4852 -DE/DX = 0.0 ! ! D1 D(8,1,7,2) 0.0 -DE/DX = 0.0 ! ! D2 D(8,1,7,3) -111.217 -DE/DX = 0.0 ! ! D3 D(8,1,7,6) 112.0538 -DE/DX = 0.0 ! ! D4 D(7,1,8,2) 0.0 -DE/DX = 0.0 ! ! D5 D(7,1,8,4) -111.217 -DE/DX = 0.0 ! ! D6 D(7,1,8,5) 112.0538 -DE/DX = 0.0 ! ! D7 D(8,2,7,1) 0.0 -DE/DX = 0.0 ! ! D8 D(8,2,7,3) 111.217 -DE/DX = 0.0 ! ! D9 D(8,2,7,6) -112.0538 -DE/DX = 0.0 ! ! D10 D(7,2,8,1) 0.0 -DE/DX = 0.0 ! ! D11 D(7,2,8,4) 111.217 -DE/DX = 0.0 ! ! D12 D(7,2,8,5) -112.0538 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.627150 2 17 0 0.000000 0.000000 -1.627150 3 17 0 -2.690567 -1.745513 0.000000 4 17 0 2.690567 1.745513 0.000000 5 35 0 -0.793284 3.293258 0.000000 6 35 0 0.793284 -3.293258 0.000000 7 13 0 -0.610751 -1.503706 0.000000 8 13 0 0.610751 1.503706 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.254299 0.000000 3 Cl 3.596329 3.596329 0.000000 4 Cl 3.596329 3.596329 6.414349 0.000000 5 Br 3.757987 3.757987 5.384133 3.812183 0.000000 6 Br 3.757987 3.757987 3.812183 5.384133 6.774909 7 Al 2.298209 2.298209 2.093826 4.632076 4.800435 8 Al 2.298209 2.298209 4.632076 2.093826 2.274602 6 7 8 6 Br 0.000000 7 Al 2.274602 0.000000 8 Al 4.800435 3.246011 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 0.000000 1.627150 2 17 0 0.000000 0.000000 -1.627150 3 17 0 1.835944 2.629692 0.000000 4 17 0 -1.835944 -2.629692 0.000000 5 35 0 1.974255 -2.752665 0.000000 6 35 0 -1.974255 2.752665 0.000000 7 13 0 0.000000 1.623006 0.000000 8 13 0 0.000000 -1.623006 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6238593 0.2263303 0.1890910 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (BG) (AG) (AU) (AG) (BU) (BG) (AU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (AU) (BG) (BU) (BU) (AU) (BG) (BG) (AG) (AU) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.59181-101.59179-101.53722-101.53721 -56.16348 Alpha occ. eigenvalues -- -56.16346 -9.52754 -9.52749 -9.47099 -9.47097 Alpha occ. eigenvalues -- -7.28552 -7.28550 -7.28463 -7.28463 -7.28121 Alpha occ. eigenvalues -- -7.28118 -7.23060 -7.23060 -7.22594 -7.22594 Alpha occ. eigenvalues -- -7.22573 -7.22572 -4.25132 -4.25130 -2.80531 Alpha occ. eigenvalues -- -2.80530 -2.80451 -2.80448 -2.80281 -2.80280 Alpha occ. eigenvalues -- -0.91065 -0.88774 -0.83728 -0.83554 -0.78032 Alpha occ. eigenvalues -- -0.77932 -0.51123 -0.50843 -0.46392 -0.43350 Alpha occ. eigenvalues -- -0.42998 -0.41231 -0.40893 -0.40139 -0.38861 Alpha occ. eigenvalues -- -0.37180 -0.35664 -0.35272 -0.34932 -0.34824 Alpha occ. eigenvalues -- -0.32585 -0.32054 -0.32037 -0.31846 Alpha virt. eigenvalues -- -0.06387 -0.04770 -0.03210 0.01408 0.01980 Alpha virt. eigenvalues -- 0.02802 0.03040 0.05050 0.08432 0.11547 Alpha virt. eigenvalues -- 0.13244 0.14618 0.15185 0.16965 0.18325 Alpha virt. eigenvalues -- 0.19611 0.27906 0.32944 0.33019 0.33247 Alpha virt. eigenvalues -- 0.33676 0.35197 0.37258 0.37426 0.37833 Alpha virt. eigenvalues -- 0.41236 0.43368 0.44139 0.47423 0.47876 Alpha virt. eigenvalues -- 0.49369 0.52519 0.53262 0.53313 0.53588 Alpha virt. eigenvalues -- 0.54346 0.55205 0.55376 0.58851 0.61793 Alpha virt. eigenvalues -- 0.61935 0.63472 0.63952 0.64567 0.64678 Alpha virt. eigenvalues -- 0.67042 0.68878 0.74324 0.79838 0.80542 Alpha virt. eigenvalues -- 0.81855 0.84459 0.84683 0.84806 0.85499 Alpha virt. eigenvalues -- 0.85653 0.86736 0.89812 0.95093 0.95465 Alpha virt. eigenvalues -- 0.96894 0.97992 1.05159 1.06558 1.09198 Alpha virt. eigenvalues -- 1.14461 1.25522 1.25843 19.29751 19.40976 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.883942 -0.050068 -0.018508 -0.018508 -0.017987 -0.017987 2 Cl -0.050068 16.883942 -0.018508 -0.018508 -0.017987 -0.017987 3 Cl -0.018508 -0.018508 16.823084 -0.000003 0.000002 -0.017335 4 Cl -0.018508 -0.018508 -0.000003 16.823084 -0.017335 0.000002 5 Br -0.017987 -0.017987 0.000002 -0.017335 6.756391 -0.000003 6 Br -0.017987 -0.017987 -0.017335 0.000002 -0.000003 6.756391 7 Al 0.199148 0.199148 0.419875 -0.004640 -0.001695 0.448369 8 Al 0.199148 0.199148 -0.004640 0.419875 0.448369 -0.001695 7 8 1 Cl 0.199148 0.199148 2 Cl 0.199148 0.199148 3 Cl 0.419875 -0.004640 4 Cl -0.004640 0.419875 5 Br -0.001695 0.448369 6 Br 0.448369 -0.001695 7 Al 11.291003 -0.044112 8 Al -0.044112 11.291003 Mulliken charges: 1 1 Cl -0.159181 2 Cl -0.159181 3 Cl -0.183967 4 Cl -0.183967 5 Br -0.149755 6 Br -0.149755 7 Al 0.492903 8 Al 0.492903 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.159181 2 Cl -0.159181 3 Cl -0.183967 4 Cl -0.183967 5 Br -0.149755 6 Br -0.149755 7 Al 0.492903 8 Al 0.492903 Electronic spatial extent (au): = 2637.2578 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -114.6696 YY= -116.8687 ZZ= -102.9081 XY= 0.5820 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1875 YY= -5.3865 ZZ= 8.5740 XY= 0.5820 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1362.4181 YYYY= -3096.5229 ZZZZ= -521.3384 XXXY= 130.7287 XXXZ= 0.0000 YYYX= 137.6037 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -757.6969 XXZZ= -322.2832 YYZZ= -572.5706 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 45.7127 N-N= 8.239226482707D+02 E-N=-7.231273484279D+03 KE= 2.329924167509D+03 Symmetry AG KE= 1.006872107329D+03 Symmetry BG KE= 1.577372927235D+02 Symmetry AU KE= 4.362807593991D+02 Symmetry BU KE= 7.290340080571D+02 1|1| IMPERIAL COLLEGE-CHWS-284|FOpt|RB3LYP|Gen|Al2Br2Cl4|LMF12|20-Oct- 2014|0||# opt b3lyp/gen geom=connectivity gfinput pseudo=read||Al2Cl2B r2 5th Isomer Optimisation||0,1|Cl,0.,0.,1.6271496122|Cl,0.,0.,-1.6271 496122|Cl,-2.6905674947,-1.7455126646,0.|Cl,2.6905674947,1.7455126646, 0.|Br,-0.793284434,3.2932579503,0.|Br,0.793284434,-3.2932579503,0.|Al, -0.6107511709,-1.5037056169,0.|Al,0.6107511709,1.5037056169,0.||Versio n=EM64W-G09RevD.01|State=1-AG|HF=-2352.4162881|RMSD=8.773e-009|RMSF=1. 034e-005|Dipole=0.,0.,0.|Quadrupole=-2.2996171,-4.0749543,6.3745714,-0 .2598762,0.,0.|PG=C02H [C2(Cl1.Cl1),SGH(Al2Br2Cl2)]||@ In the beginning the Universe was created. This has made a lot of people very angry and been widely regarded as a bad move. -D.Adams Job cpu time: 0 days 0 hours 2 minutes 40.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 20 13:49:57 2014.