Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3516. 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 29-Jan-2014 ****************************************** %chk=\\ic.ac.uk\homes\ej311\3rdyearlab\miniproject\ECJ_al2cl4br2_isomer3.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; ------------------ Al2Cl4Br2 Isomer 3 ------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl 0. -1.09115 0.45347 Cl 0. 1.09115 0.45347 Al -1.09129 0. 0.45364 Al 1.09129 0. 0.45364 Cl -2.38348 0. 2.28336 Cl 2.38348 0. 2.28336 Br -2.4708 0. -1.49804 Br 2.4708 0. -1.49804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5432 estimate D2E/DX2 ! ! R2 R(1,4) 1.5432 estimate D2E/DX2 ! ! R3 R(2,3) 1.5432 estimate D2E/DX2 ! ! R4 R(2,4) 1.5432 estimate D2E/DX2 ! ! R5 R(3,5) 2.24 estimate D2E/DX2 ! ! R6 R(3,7) 2.39 estimate D2E/DX2 ! ! R7 R(4,6) 2.24 estimate D2E/DX2 ! ! R8 R(4,8) 2.39 estimate D2E/DX2 ! ! A1 A(3,1,4) 90.0075 estimate D2E/DX2 ! ! A2 A(3,2,4) 90.0075 estimate D2E/DX2 ! ! A3 A(1,3,2) 89.9925 estimate D2E/DX2 ! ! A4 A(1,3,5) 114.0809 estimate D2E/DX2 ! ! A5 A(1,3,7) 114.0841 estimate D2E/DX2 ! ! A6 A(2,3,5) 114.0809 estimate D2E/DX2 ! ! A7 A(2,3,7) 114.0841 estimate D2E/DX2 ! ! A8 A(5,3,7) 109.5156 estimate D2E/DX2 ! ! A9 A(1,4,2) 89.9925 estimate D2E/DX2 ! ! A10 A(1,4,6) 114.0809 estimate D2E/DX2 ! ! A11 A(1,4,8) 114.0841 estimate D2E/DX2 ! ! A12 A(2,4,6) 114.0809 estimate D2E/DX2 ! ! A13 A(2,4,8) 114.0841 estimate D2E/DX2 ! ! A14 A(6,4,8) 109.5156 estimate D2E/DX2 ! ! D1 D(4,1,3,2) 0.0128 estimate D2E/DX2 ! ! D2 D(4,1,3,5) -116.5298 estimate D2E/DX2 ! ! D3 D(4,1,3,7) 116.5597 estimate D2E/DX2 ! ! D4 D(3,1,4,2) -0.0128 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 116.5298 estimate D2E/DX2 ! ! D6 D(3,1,4,8) -116.5597 estimate D2E/DX2 ! ! D7 D(4,2,3,1) -0.0128 estimate D2E/DX2 ! ! D8 D(4,2,3,5) 116.5298 estimate D2E/DX2 ! ! D9 D(4,2,3,7) -116.5597 estimate D2E/DX2 ! ! D10 D(3,2,4,1) 0.0128 estimate D2E/DX2 ! ! D11 D(3,2,4,6) -116.5298 estimate D2E/DX2 ! ! D12 D(3,2,4,8) 116.5597 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 -1.091148 0.453471 2 17 0 0.000000 1.091148 0.453471 3 13 0 -1.091291 0.000000 0.453643 4 13 0 1.091291 0.000000 0.453643 5 17 0 -2.383477 0.000000 2.283358 6 17 0 2.383477 0.000000 2.283358 7 35 0 -2.470797 0.000000 -1.498039 8 35 0 2.470797 0.000000 -1.498039 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 2.182296 0.000000 3 Al 1.543217 1.543217 0.000000 4 Al 1.543217 1.543217 2.182582 0.000000 5 Cl 3.196882 3.196882 2.240000 3.927069 0.000000 6 Cl 3.196882 3.196882 3.927069 2.240000 4.766954 7 Br 3.332241 3.332241 2.390000 4.061716 3.782404 8 Br 3.332241 3.332241 4.061716 2.390000 6.153287 6 7 8 6 Cl 0.000000 7 Br 6.153287 0.000000 8 Br 3.782404 4.941595 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.091148 0.000000 0.453567 2 17 0 1.091148 0.000000 0.453567 3 13 0 0.000000 1.091291 0.453740 4 13 0 0.000000 -1.091291 0.453740 5 17 0 0.000000 2.383477 2.283454 6 17 0 0.000000 -2.383477 2.283454 7 35 0 0.000000 2.470797 -1.497942 8 35 0 0.000000 -2.470797 -1.497942 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6115477 0.3350398 0.2330792 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 13 No pseudopotential on this center. 4 13 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 8 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.2518010000D+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 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.1398310000D+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 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 8 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 1000.2056683248 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= 4496. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.04D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 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 (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A2) (B1) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (A2) (B1) (A1) (B2) Virtual (A1) (B2) (A1) (B2) (B1) (A2) (A1) (A1) (A1) (B2) (B1) (B2) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (A2) (B1) (A2) (B2) (A1) (A1) (A1) (B2) (B2) (B1) (A2) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A2) (A2) (A1) (B1) (B2) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B1) (B2) (A2) (A1) (B2) (A1) (A1) (B1) (A2) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=37734152. 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) = -2351.17227339 A.U. after 14 cycles NFock= 14 Conv=0.73D-08 -V/T= 2.0057 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (A2) (B2) (A2) (B1) (A1) (B2) Virtual (A1) (B2) (B1) (A1) (B2) (A1) (A2) (A1) (A1) (B2) (B1) (B2) (B2) (A2) (A1) (B2) (B1) (A2) (A1) (B1) (A1) (A2) (B2) (A1) (A1) (B2) (B1) (A1) (B2) (B1) (A2) (B1) (A1) (B2) (A1) (A2) (B2) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (B1) (A2) (B2) (A1) (B1) (B2) (A2) (A1) (B2) (A1) (B1) (B1) (B2) (A2) (A1) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.62132-101.62130-101.52351-101.52350 -56.13808 Alpha occ. eigenvalues -- -56.13802 -9.61151 -9.61145 -9.45549 -9.45547 Alpha occ. eigenvalues -- -7.36493 -7.36492 -7.36448 -7.36437 -7.35851 Alpha occ. eigenvalues -- -7.35846 -7.21514 -7.21513 -7.21063 -7.21063 Alpha occ. eigenvalues -- -7.21050 -7.21049 -4.30065 -4.29961 -2.86093 Alpha occ. eigenvalues -- -2.85736 -2.85643 -2.85304 -2.83635 -2.83564 Alpha occ. eigenvalues -- -1.19052 -1.03442 -0.81779 -0.81455 -0.76740 Alpha occ. eigenvalues -- -0.76542 -0.68107 -0.67140 -0.64738 -0.61942 Alpha occ. eigenvalues -- -0.53102 -0.47289 -0.41864 -0.39478 -0.37400 Alpha occ. eigenvalues -- -0.35495 -0.34149 -0.33886 -0.33542 -0.33189 Alpha occ. eigenvalues -- -0.31235 -0.31083 -0.30729 -0.30421 Alpha virt. eigenvalues -- -0.06332 -0.00745 -0.00452 -0.00296 0.01684 Alpha virt. eigenvalues -- 0.02566 0.04037 0.04929 0.06417 0.07408 Alpha virt. eigenvalues -- 0.10008 0.13803 0.15508 0.15814 0.17091 Alpha virt. eigenvalues -- 0.20558 0.22683 0.24423 0.24496 0.26871 Alpha virt. eigenvalues -- 0.27354 0.27385 0.36582 0.37177 0.39638 Alpha virt. eigenvalues -- 0.40038 0.42507 0.43733 0.45133 0.47105 Alpha virt. eigenvalues -- 0.48532 0.53495 0.53591 0.53880 0.56992 Alpha virt. eigenvalues -- 0.57805 0.59430 0.60023 0.61609 0.65647 Alpha virt. eigenvalues -- 0.66421 0.66540 0.68238 0.69642 0.71627 Alpha virt. eigenvalues -- 0.77016 0.83595 0.84085 0.84210 0.86778 Alpha virt. eigenvalues -- 0.86814 0.87042 0.88978 0.89456 0.90492 Alpha virt. eigenvalues -- 0.95114 0.96973 1.03171 1.05281 1.09133 Alpha virt. eigenvalues -- 1.13135 1.16851 1.21789 1.29211 1.46241 Alpha virt. eigenvalues -- 1.55812 1.68962 1.69744 19.20724 19.56226 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 15.881343 -0.189349 0.318946 0.318946 -0.027095 -0.027095 2 Cl -0.189349 15.881343 0.318946 0.318946 -0.027095 -0.027095 3 Al 0.318946 0.318946 12.323777 -0.466148 0.398142 -0.020740 4 Al 0.318946 0.318946 -0.466148 12.323777 -0.020740 0.398142 5 Cl -0.027095 -0.027095 0.398142 -0.020740 16.965259 -0.000127 6 Cl -0.027095 -0.027095 -0.020740 0.398142 -0.000127 16.965259 7 Br -0.026211 -0.026211 0.444592 -0.015074 -0.022545 -0.000055 8 Br -0.026211 -0.026211 -0.015074 0.444592 -0.000055 -0.022545 7 8 1 Cl -0.026211 -0.026211 2 Cl -0.026211 -0.026211 3 Al 0.444592 -0.015074 4 Al -0.015074 0.444592 5 Cl -0.022545 -0.000055 6 Cl -0.000055 -0.022545 7 Br 6.854293 -0.000243 8 Br -0.000243 6.854293 Mulliken charges: 1 1 Cl 0.776728 2 Cl 0.776728 3 Al -0.302440 4 Al -0.302440 5 Cl -0.265743 6 Cl -0.265743 7 Br -0.208545 8 Br -0.208545 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.776728 2 Cl 0.776728 3 Al -0.302440 4 Al -0.302440 5 Cl -0.265743 6 Cl -0.265743 7 Br -0.208545 8 Br -0.208545 Electronic spatial extent (au): = 2292.3756 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1163 Tot= 0.1163 Quadrupole moment (field-independent basis, Debye-Ang): XX= -95.2918 YY= -127.2541 ZZ= -117.6318 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 18.1008 YY= -13.8616 ZZ= -4.2392 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -117.7366 XYY= 0.0000 XXY= 0.0000 XXZ= -28.9429 XZZ= 0.0000 YZZ= 0.0000 YYZ= -42.7995 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -275.0177 YYYY= -2499.5077 ZZZZ= -1465.9833 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -439.8399 XXZZ= -287.0612 YYZZ= -686.4343 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.000205668325D+03 E-N=-7.584793118082D+03 KE= 2.337833901183D+03 Symmetry A1 KE= 1.054136903480D+03 Symmetry A2 KE= 1.135217395536D+02 Symmetry B1 KE= 4.852528616149D+02 Symmetry B2 KE= 6.849223965346D+02 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 706 LenP2D= 4496. 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 -1.130248143 0.000875711 2 17 0.000000000 1.130248143 0.000875711 3 13 -1.023099303 0.000000000 0.007809040 4 13 1.023099303 0.000000000 0.007809040 5 17 0.016719939 0.000000000 -0.020997212 6 17 -0.016719939 0.000000000 -0.020997212 7 35 0.009614809 0.000000000 0.012312460 8 35 -0.009614809 0.000000000 0.012312460 ------------------------------------------------------------------- Cartesian Forces: Max 1.130248143 RMS 0.440191178 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.752009402 RMS 0.258965970 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 --- 0.08882 0.08882 0.10119 0.15437 0.17088 Eigenvalues --- 0.17088 0.18384 0.18384 0.18384 0.18384 Eigenvalues --- 0.19050 0.19423 0.19939 0.25000 2.21022 Eigenvalues --- 2.34755 2.84096 2.84096 RFO step: Lambda=-6.65319950D-01 EMin= 8.88201676D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.662 Iteration 1 RMS(Cart)= 0.04063531 RMS(Int)= 0.00078190 Iteration 2 RMS(Cart)= 0.00111468 RMS(Int)= 0.00005141 Iteration 3 RMS(Cart)= 0.00000044 RMS(Int)= 0.00005141 ClnCor: largest displacement from symmetrization is 3.83D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91626 0.75201 0.00000 0.14195 0.14195 3.05821 R2 2.91626 0.75201 0.00000 0.14195 0.14195 3.05821 R3 2.91626 0.75201 0.00000 0.14195 0.14195 3.05821 R4 2.91626 0.75201 0.00000 0.14195 0.14195 3.05821 R5 4.23299 -0.02680 0.00000 -0.02121 -0.02121 4.21178 R6 4.51645 -0.01560 0.00000 -0.01369 -0.01369 4.50275 R7 4.23299 -0.02680 0.00000 -0.02121 -0.02121 4.21178 R8 4.51645 -0.01560 0.00000 -0.01369 -0.01369 4.50275 A1 1.57093 -0.05848 0.00000 -0.04269 -0.04271 1.52822 A2 1.57093 -0.05848 0.00000 -0.04269 -0.04271 1.52822 A3 1.57067 0.05848 0.00000 0.04269 0.04271 1.61337 A4 1.99109 -0.01498 0.00000 -0.01064 -0.01066 1.98043 A5 1.99114 -0.01362 0.00000 -0.00959 -0.00962 1.98152 A6 1.99109 -0.01498 0.00000 -0.01064 -0.01066 1.98043 A7 1.99114 -0.01362 0.00000 -0.00959 -0.00962 1.98152 A8 1.91141 0.00389 0.00000 0.00182 0.00167 1.91307 A9 1.57067 0.05848 0.00000 0.04269 0.04271 1.61337 A10 1.99109 -0.01498 0.00000 -0.01064 -0.01066 1.98043 A11 1.99114 -0.01362 0.00000 -0.00959 -0.00962 1.98152 A12 1.99109 -0.01498 0.00000 -0.01064 -0.01066 1.98043 A13 1.99114 -0.01362 0.00000 -0.00959 -0.00962 1.98152 A14 1.91141 0.00389 0.00000 0.00182 0.00167 1.91307 D1 0.00022 -0.00049 0.00000 -0.00037 -0.00038 -0.00015 D2 -2.03383 -0.00961 0.00000 -0.00742 -0.00735 -2.04118 D3 2.03435 0.01047 0.00000 0.00810 0.00804 2.04239 D4 -0.00022 0.00049 0.00000 0.00037 0.00038 0.00015 D5 2.03383 0.00961 0.00000 0.00742 0.00735 2.04118 D6 -2.03435 -0.01047 0.00000 -0.00810 -0.00804 -2.04239 D7 -0.00022 0.00049 0.00000 0.00037 0.00038 0.00015 D8 2.03383 0.00961 0.00000 0.00742 0.00735 2.04118 D9 -2.03435 -0.01047 0.00000 -0.00810 -0.00804 -2.04239 D10 0.00022 -0.00049 0.00000 -0.00037 -0.00038 -0.00015 D11 -2.03383 -0.00961 0.00000 -0.00742 -0.00735 -2.04118 D12 2.03435 0.01047 0.00000 0.00810 0.00804 2.04239 Item Value Threshold Converged? Maximum Force 0.752009 0.000450 NO RMS Force 0.258966 0.000300 NO Maximum Displacement 0.146054 0.001800 NO RMS Displacement 0.040493 0.001200 NO Predicted change in Energy=-3.247228D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 -1.168436 0.454144 2 17 0 0.000000 1.168436 0.454144 3 13 0 -1.119718 0.000000 0.454020 4 13 0 1.119718 0.000000 0.454020 5 17 0 -2.402869 0.000000 2.276372 6 17 0 2.402869 0.000000 2.276372 7 35 0 -2.494532 0.000000 -1.492103 8 35 0 2.494532 0.000000 -1.492103 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 2.336872 0.000000 3 Al 1.618336 1.618336 0.000000 4 Al 1.618336 1.618336 2.239435 0.000000 5 Cl 3.234120 3.234120 2.228776 3.966054 0.000000 6 Cl 3.234120 3.234120 3.966054 2.228776 4.805737 7 Br 3.372805 3.372805 2.382753 4.104899 3.769590 8 Br 3.372805 3.372805 4.104899 2.382753 6.179478 6 7 8 6 Cl 0.000000 7 Br 6.179478 0.000000 8 Br 3.769590 4.989065 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.168436 0.000000 0.452956 2 17 0 1.168436 0.000000 0.452956 3 13 0 0.000000 1.119718 0.452832 4 13 0 0.000000 -1.119718 0.452832 5 17 0 0.000000 2.402869 2.275184 6 17 0 0.000000 -2.402869 2.275184 7 35 0 0.000000 2.494532 -1.493291 8 35 0 0.000000 -2.494532 -1.493291 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6061887 0.3262377 0.2305721 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 976.8783271773 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= 4480. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.14D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ej311\3rdyearlab\miniproject\ECJ_al2cl4br2_isomer3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (A2) (B2) (A2) (B1) (A1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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=37734152. 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) = -2351.54940083 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0067 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 706 LenP2D= 4480. 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 -0.824287376 0.000925365 2 17 0.000000000 0.824287376 0.000925365 3 13 -0.756707116 0.000000000 0.007142898 4 13 0.756707116 0.000000000 0.007142898 5 17 0.015797470 0.000000000 -0.019411601 6 17 -0.015797470 0.000000000 -0.019411601 7 35 0.009221886 0.000000000 0.011343338 8 35 -0.009221886 0.000000000 0.011343338 ------------------------------------------------------------------- Cartesian Forces: Max 0.824287376 RMS 0.323128883 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.550692573 RMS 0.189293221 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= -3.77D-01 DEPred=-3.25D-01 R= 1.16D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0239D-01 Trust test= 1.16D+00 RLast= 3.01D-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)= 0.05895372 RMS(Int)= 0.02799458 Iteration 2 RMS(Cart)= 0.02588741 RMS(Int)= 0.00030754 Iteration 3 RMS(Cart)= 0.00007759 RMS(Int)= 0.00030368 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00030368 ClnCor: largest displacement from symmetrization is 6.80D-14 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.05821 0.55069 0.28391 0.00000 0.28391 3.34212 R2 3.05821 0.55069 0.28391 0.00000 0.28391 3.34212 R3 3.05821 0.55069 0.28391 0.00000 0.28391 3.34212 R4 3.05821 0.55069 0.28391 0.00000 0.28391 3.34212 R5 4.21178 -0.02497 -0.04242 0.00000 -0.04242 4.16936 R6 4.50275 -0.01459 -0.02739 0.00000 -0.02739 4.47536 R7 4.21178 -0.02497 -0.04242 0.00000 -0.04242 4.16936 R8 4.50275 -0.01459 -0.02739 0.00000 -0.02739 4.47536 A1 1.52822 -0.02736 -0.08542 0.00000 -0.08550 1.44272 A2 1.52822 -0.02736 -0.08542 0.00000 -0.08550 1.44272 A3 1.61337 0.02736 0.08542 0.00000 0.08550 1.69887 A4 1.98043 -0.00787 -0.02131 0.00000 -0.02141 1.95902 A5 1.98152 -0.00669 -0.01924 0.00000 -0.01943 1.96209 A6 1.98043 -0.00787 -0.02131 0.00000 -0.02141 1.95902 A7 1.98152 -0.00669 -0.01924 0.00000 -0.01943 1.96209 A8 1.91307 0.00347 0.00333 0.00000 0.00245 1.91552 A9 1.61337 0.02736 0.08542 0.00000 0.08550 1.69887 A10 1.98043 -0.00787 -0.02131 0.00000 -0.02141 1.95902 A11 1.98152 -0.00669 -0.01924 0.00000 -0.01943 1.96209 A12 1.98043 -0.00787 -0.02131 0.00000 -0.02141 1.95902 A13 1.98152 -0.00669 -0.01924 0.00000 -0.01943 1.96209 A14 1.91307 0.00347 0.00333 0.00000 0.00245 1.91552 D1 -0.00015 -0.00043 -0.00075 0.00000 -0.00082 -0.00097 D2 -2.04118 -0.00340 -0.01470 0.00000 -0.01426 -2.05544 D3 2.04239 0.00423 0.01608 0.00000 0.01571 2.05810 D4 0.00015 0.00043 0.00075 0.00000 0.00082 0.00097 D5 2.04118 0.00340 0.01470 0.00000 0.01426 2.05544 D6 -2.04239 -0.00423 -0.01608 0.00000 -0.01571 -2.05810 D7 0.00015 0.00043 0.00075 0.00000 0.00082 0.00097 D8 2.04118 0.00340 0.01470 0.00000 0.01426 2.05544 D9 -2.04239 -0.00423 -0.01608 0.00000 -0.01571 -2.05810 D10 -0.00015 -0.00043 -0.00075 0.00000 -0.00082 -0.00097 D11 -2.04118 -0.00340 -0.01470 0.00000 -0.01426 -2.05544 D12 2.04239 0.00423 0.01608 0.00000 0.01571 2.05810 Item Value Threshold Converged? Maximum Force 0.550693 0.000450 NO RMS Force 0.189293 0.000300 NO Maximum Displacement 0.301595 0.001800 NO RMS Displacement 0.080325 0.001200 NO Predicted change in Energy=-3.979600D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 -1.328033 0.455614 2 17 0 0.000000 1.328033 0.455614 3 13 0 -1.167980 0.000000 0.454760 4 13 0 1.167980 0.000000 0.454760 5 17 0 -2.433975 0.000000 2.261730 6 17 0 2.433975 0.000000 2.261730 7 35 0 -2.534228 0.000000 -1.479670 8 35 0 2.534228 0.000000 -1.479670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 2.656066 0.000000 3 Al 1.768573 1.768573 0.000000 4 Al 1.768573 1.768573 2.335959 0.000000 5 Cl 3.309073 3.309073 2.206329 4.029792 0.000000 6 Cl 3.309073 3.309073 4.029792 2.206329 4.867951 7 Br 3.454172 3.454172 2.368259 4.177123 3.742742 8 Br 3.454172 3.454172 4.177123 2.368259 6.219414 6 7 8 6 Cl 0.000000 7 Br 6.219414 0.000000 8 Br 3.742742 5.068456 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.328033 0.000000 0.451732 2 17 0 1.328033 0.000000 0.451732 3 13 0 0.000000 1.167980 0.450878 4 13 0 0.000000 -1.167980 0.450878 5 17 0 0.000000 2.433975 2.257848 6 17 0 0.000000 -2.433975 2.257848 7 35 0 0.000000 2.534228 -1.483551 8 35 0 0.000000 -2.534228 -1.483551 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5936314 0.3110090 0.2266674 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 936.3624086068 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= 4416. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.32D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ej311\3rdyearlab\miniproject\ECJ_al2cl4br2_isomer3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (A2) (B2) (A2) (B1) (A1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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=37734152. 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) = -2352.01551097 A.U. after 13 cycles NFock= 13 Conv=0.93D-08 -V/T= 2.0080 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 706 LenP2D= 4416. 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 -0.419249521 0.000882856 2 17 0.000000000 0.419249521 0.000882856 3 13 -0.416801535 0.000000000 0.005800043 4 13 0.416801535 0.000000000 0.005800043 5 17 0.014374398 0.000000000 -0.016115877 6 17 -0.014374398 0.000000000 -0.016115877 7 35 0.008896319 0.000000000 0.009432979 8 35 -0.008896319 0.000000000 0.009432979 ------------------------------------------------------------------- Cartesian Forces: Max 0.419249521 RMS 0.170822171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.287354324 RMS 0.098881983 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 1.68151. Iteration 1 RMS(Cart)= 0.08268096 RMS(Int)= 0.09280114 Iteration 2 RMS(Cart)= 0.06191631 RMS(Int)= 0.02414281 Iteration 3 RMS(Cart)= 0.02229485 RMS(Int)= 0.00088607 Iteration 4 RMS(Cart)= 0.00000605 RMS(Int)= 0.00088606 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088606 ClnCor: largest displacement from symmetrization is 2.13D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.34212 0.28735 0.47739 0.00000 0.47739 3.81951 R2 3.34212 0.28735 0.47739 0.00000 0.47739 3.81951 R3 3.34212 0.28735 0.47739 0.00000 0.47739 3.81951 R4 3.34212 0.28735 0.47739 0.00000 0.47739 3.81951 R5 4.16936 -0.02145 -0.07133 0.00000 -0.07133 4.09803 R6 4.47536 -0.01284 -0.04606 0.00000 -0.04606 4.42931 R7 4.16936 -0.02145 -0.07133 0.00000 -0.07133 4.09803 R8 4.47536 -0.01284 -0.04606 0.00000 -0.04606 4.42931 A1 1.44272 0.01317 -0.14376 0.00000 -0.14391 1.29882 A2 1.44272 0.01317 -0.14376 0.00000 -0.14391 1.29882 A3 1.69887 -0.01317 0.14376 0.00000 0.14391 1.84277 A4 1.95902 0.00138 -0.03600 0.00000 -0.03630 1.92272 A5 1.96209 0.00235 -0.03268 0.00000 -0.03331 1.92878 A6 1.95902 0.00138 -0.03600 0.00000 -0.03630 1.92272 A7 1.96209 0.00235 -0.03268 0.00000 -0.03331 1.92878 A8 1.91552 0.00414 0.00412 0.00000 0.00151 1.91704 A9 1.69887 -0.01317 0.14376 0.00000 0.14391 1.84277 A10 1.95902 0.00138 -0.03600 0.00000 -0.03630 1.92272 A11 1.96209 0.00235 -0.03268 0.00000 -0.03331 1.92878 A12 1.95902 0.00138 -0.03600 0.00000 -0.03630 1.92272 A13 1.96209 0.00235 -0.03268 0.00000 -0.03331 1.92878 A14 1.91552 0.00414 0.00412 0.00000 0.00151 1.91704 D1 -0.00097 -0.00033 -0.00138 0.00000 -0.00158 -0.00255 D2 -2.05544 0.00457 -0.02398 0.00000 -0.02271 -2.07815 D3 2.05810 -0.00385 0.02641 0.00000 0.02534 2.08344 D4 0.00097 0.00033 0.00138 0.00000 0.00158 0.00255 D5 2.05544 -0.00457 0.02398 0.00000 0.02271 2.07815 D6 -2.05810 0.00385 -0.02641 0.00000 -0.02534 -2.08344 D7 0.00097 0.00033 0.00138 0.00000 0.00158 0.00255 D8 2.05544 -0.00457 0.02398 0.00000 0.02271 2.07815 D9 -2.05810 0.00385 -0.02641 0.00000 -0.02534 -2.08344 D10 -0.00097 -0.00033 -0.00138 0.00000 -0.00158 -0.00255 D11 -2.05544 0.00457 -0.02398 0.00000 -0.02271 -2.07815 D12 2.05810 -0.00385 0.02641 0.00000 0.02534 2.08344 Item Value Threshold Converged? Maximum Force 0.287354 0.000450 NO RMS Force 0.098882 0.000300 NO Maximum Displacement 0.532395 0.001800 NO RMS Displacement 0.134491 0.001200 NO Predicted change in Energy=-9.769759D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 -1.609765 0.458433 2 17 0 0.000000 1.609765 0.458433 3 13 0 -1.222247 0.000000 0.455951 4 13 0 1.222247 0.000000 0.455951 5 17 0 -2.462021 0.000000 2.235196 6 17 0 2.462021 0.000000 2.235196 7 35 0 -2.576450 0.000000 -1.457147 8 35 0 2.576450 0.000000 -1.457147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.219529 0.000000 3 Al 2.021197 2.021197 0.000000 4 Al 2.021197 2.021197 2.444495 0.000000 5 Cl 3.436535 3.436535 2.168583 4.091399 0.000000 6 Cl 3.436535 3.436535 4.091399 2.168583 4.924041 7 Br 3.591502 3.591502 2.343888 4.253240 3.694116 8 Br 3.591502 3.591502 4.253240 2.343888 6.246566 6 7 8 6 Cl 0.000000 7 Br 6.246566 0.000000 8 Br 3.694116 5.152900 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.609765 0.000000 0.449666 2 17 0 1.609765 0.000000 0.449666 3 13 0 0.000000 1.222247 0.447184 4 13 0 0.000000 -1.222247 0.447184 5 17 0 0.000000 2.462021 2.226429 6 17 0 0.000000 -2.462021 2.226429 7 35 0 0.000000 2.576450 -1.465914 8 35 0 0.000000 -2.576450 -1.465914 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5672843 0.2915346 0.2234290 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 882.7756114288 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= 704 LenP2D= 4379. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.57D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ej311\3rdyearlab\miniproject\ECJ_al2cl4br2_isomer3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (A1) (B1) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A2) (B1) (A1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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=37734152. 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) = -2352.31743169 A.U. after 13 cycles NFock= 13 Conv=0.57D-08 -V/T= 2.0092 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 704 LenP2D= 4379. 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 -0.095955044 0.000651060 2 17 0.000000000 0.095955044 0.000651060 3 13 -0.165561632 0.000000000 0.003182556 4 13 0.165561632 0.000000000 0.003182556 5 17 0.012552859 0.000000000 -0.009912241 6 17 -0.012552859 0.000000000 -0.009912241 7 35 0.009092993 0.000000000 0.006078625 8 35 -0.009092993 0.000000000 0.006078625 ------------------------------------------------------------------- Cartesian Forces: Max 0.165561632 RMS 0.055530799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.081725669 RMS 0.033267073 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 2.019 exceeds DXMaxT= 0.505 scaled by 0.500 Quartic linear search produced a step of 0.99981. Iteration 1 RMS(Cart)= 0.09446327 RMS(Int)= 0.09279733 Iteration 2 RMS(Cart)= 0.05905360 RMS(Int)= 0.02414918 Iteration 3 RMS(Cart)= 0.02140349 RMS(Int)= 0.00107430 Iteration 4 RMS(Cart)= 0.00000536 RMS(Int)= 0.00107429 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00107429 ClnCor: largest displacement from symmetrization is 2.96D-14 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.81951 0.08173 0.47730 0.00000 0.47730 4.29681 R2 3.81951 0.08173 0.47730 0.00000 0.47730 4.29681 R3 3.81951 0.08173 0.47730 0.00000 0.47730 4.29681 R4 3.81951 0.08173 0.47730 0.00000 0.47730 4.29681 R5 4.09803 -0.01531 -0.07132 0.00000 -0.07132 4.02671 R6 4.42931 -0.01021 -0.04605 0.00000 -0.04605 4.38326 R7 4.09803 -0.01531 -0.07132 0.00000 -0.07132 4.02671 R8 4.42931 -0.01021 -0.04605 0.00000 -0.04605 4.38326 A1 1.29882 0.04601 -0.14388 0.00000 -0.14394 1.15487 A2 1.29882 0.04601 -0.14388 0.00000 -0.14394 1.15487 A3 1.84277 -0.04601 0.14388 0.00000 0.14394 1.98671 A4 1.92272 0.00873 -0.03629 0.00000 -0.03670 1.88602 A5 1.92878 0.00958 -0.03331 0.00000 -0.03420 1.89458 A6 1.92272 0.00873 -0.03629 0.00000 -0.03670 1.88602 A7 1.92878 0.00958 -0.03331 0.00000 -0.03420 1.89458 A8 1.91704 0.00787 0.00151 0.00000 -0.00164 1.91539 A9 1.84277 -0.04601 0.14388 0.00000 0.14394 1.98671 A10 1.92272 0.00873 -0.03629 0.00000 -0.03670 1.88602 A11 1.92878 0.00958 -0.03331 0.00000 -0.03420 1.89458 A12 1.92272 0.00873 -0.03629 0.00000 -0.03670 1.88602 A13 1.92878 0.00958 -0.03331 0.00000 -0.03420 1.89458 A14 1.91704 0.00787 0.00151 0.00000 -0.00164 1.91539 D1 -0.00255 -0.00023 -0.00158 0.00000 -0.00182 -0.00437 D2 -2.07815 0.01126 -0.02271 0.00000 -0.02121 -2.09937 D3 2.08344 -0.01075 0.02534 0.00000 0.02409 2.10753 D4 0.00255 0.00023 0.00158 0.00000 0.00182 0.00437 D5 2.07815 -0.01126 0.02271 0.00000 0.02121 2.09937 D6 -2.08344 0.01075 -0.02534 0.00000 -0.02409 -2.10753 D7 0.00255 0.00023 0.00158 0.00000 0.00182 0.00437 D8 2.07815 -0.01126 0.02271 0.00000 0.02121 2.09937 D9 -2.08344 0.01075 -0.02534 0.00000 -0.02409 -2.10753 D10 -0.00255 -0.00023 -0.00158 0.00000 -0.00182 -0.00437 D11 -2.07815 0.01126 -0.02271 0.00000 -0.02121 -2.09937 D12 2.08344 -0.01075 0.02534 0.00000 0.02409 2.10753 Item Value Threshold Converged? Maximum Force 0.081726 0.000450 NO RMS Force 0.033267 0.000300 NO Maximum Displacement 0.558118 0.001800 NO RMS Displacement 0.136834 0.001200 NO Predicted change in Energy=-7.987004D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 -1.905108 0.461620 2 17 0 0.000000 1.905108 0.461620 3 13 0 -1.241203 0.000000 0.457070 4 13 0 1.241203 0.000000 0.457070 5 17 0 -2.457814 0.000000 2.206457 6 17 0 2.457814 0.000000 2.206457 7 35 0 -2.586155 0.000000 -1.432713 8 35 0 2.586155 0.000000 -1.432713 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.810216 0.000000 3 Al 2.273773 2.273773 0.000000 4 Al 2.273773 2.273773 2.482406 0.000000 5 Cl 3.565774 3.565774 2.130844 4.091831 0.000000 6 Cl 3.565774 3.565774 4.091831 2.130844 4.915628 7 Br 3.729093 3.729093 2.319521 4.268483 3.641432 8 Br 3.729093 3.729093 4.268483 2.319521 6.219741 6 7 8 6 Cl 0.000000 7 Br 6.219741 0.000000 8 Br 3.641432 5.172310 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.905108 0.000000 0.447543 2 17 0 1.905108 0.000000 0.447543 3 13 0 0.000000 1.241203 0.442994 4 13 0 0.000000 -1.241203 0.442994 5 17 0 0.000000 2.457814 2.192381 6 17 0 0.000000 -2.457814 2.192381 7 35 0 0.000000 2.586155 -1.446789 8 35 0 0.000000 -2.586155 -1.446789 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5354402 0.2784311 0.2244849 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 842.9735934278 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= 704 LenP2D= 4303. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.74D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ej311\3rdyearlab\miniproject\ECJ_al2cl4br2_isomer3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (A2) (B1) (A1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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=37734152. 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) = -2352.35761709 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0096 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 704 LenP2D= 4303. 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 0.020660424 0.000449951 2 17 0.000000000 -0.020660424 0.000449951 3 13 -0.086104310 0.000000000 -0.000148712 4 13 0.086104310 0.000000000 -0.000148712 5 17 0.010443591 0.000000000 -0.002472206 6 17 -0.010443591 0.000000000 -0.002472206 7 35 0.009334013 0.000000000 0.002170966 8 35 -0.009334013 0.000000000 0.002170966 ------------------------------------------------------------------- Cartesian Forces: Max 0.086104310 RMS 0.025897309 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.061258174 RMS 0.023584225 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 --- 0.08882 0.08888 0.10119 0.13151 0.14429 Eigenvalues --- 0.16583 0.17088 0.17281 0.18527 0.18827 Eigenvalues --- 0.21408 0.21408 0.21462 0.21462 0.27576 Eigenvalues --- 2.17909 2.72706 2.84095 RFO step: Lambda=-6.12332386D-02 EMin= 8.88201676D-02 Quartic linear search produced a step of -0.23367. Iteration 1 RMS(Cart)= 0.12878621 RMS(Int)= 0.01022415 Iteration 2 RMS(Cart)= 0.01286989 RMS(Int)= 0.00177535 Iteration 3 RMS(Cart)= 0.00009783 RMS(Int)= 0.00177411 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00177411 ClnCor: largest displacement from symmetrization is 1.47D-12 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29681 0.00945 -0.11153 0.05130 -0.06023 4.23658 R2 4.29681 0.00945 -0.11153 0.05130 -0.06023 4.23658 R3 4.29681 0.00945 -0.11153 0.05130 -0.06023 4.23658 R4 4.29681 0.00945 -0.11153 0.05130 -0.06023 4.23658 R5 4.02671 -0.00799 0.01666 -0.04255 -0.02589 4.00082 R6 4.38326 -0.00718 0.01076 -0.05102 -0.04026 4.34300 R7 4.02671 -0.00799 0.01666 -0.04255 -0.02589 4.00082 R8 4.38326 -0.00718 0.01076 -0.05102 -0.04026 4.34300 A1 1.15487 0.06126 0.03364 0.18724 0.22219 1.37707 A2 1.15487 0.06126 0.03364 0.18724 0.22219 1.37707 A3 1.98671 -0.06126 -0.03363 -0.18725 -0.22219 1.76452 A4 1.88602 0.01211 0.00858 0.03115 0.03662 1.92264 A5 1.89458 0.01297 0.00799 0.03430 0.03937 1.93395 A6 1.88602 0.01211 0.00858 0.03115 0.03662 1.92264 A7 1.89458 0.01297 0.00799 0.03430 0.03937 1.93395 A8 1.91539 0.01282 0.00038 0.06301 0.05970 1.97509 A9 1.98671 -0.06126 -0.03363 -0.18725 -0.22219 1.76452 A10 1.88602 0.01211 0.00858 0.03115 0.03662 1.92264 A11 1.89458 0.01297 0.00799 0.03430 0.03937 1.93395 A12 1.88602 0.01211 0.00858 0.03115 0.03662 1.92264 A13 1.89458 0.01297 0.00799 0.03430 0.03937 1.93395 A14 1.91539 0.01282 0.00038 0.06301 0.05970 1.97509 D1 -0.00437 -0.00016 0.00043 -0.00058 -0.00002 -0.00440 D2 -2.09937 0.01482 0.00496 0.05667 0.06172 -2.03765 D3 2.10753 -0.01456 -0.00563 -0.05525 -0.06111 2.04642 D4 0.00437 0.00016 -0.00043 0.00058 0.00002 0.00440 D5 2.09937 -0.01482 -0.00496 -0.05667 -0.06172 2.03765 D6 -2.10753 0.01456 0.00563 0.05525 0.06111 -2.04642 D7 0.00437 0.00016 -0.00043 0.00058 0.00002 0.00440 D8 2.09937 -0.01482 -0.00496 -0.05667 -0.06172 2.03765 D9 -2.10753 0.01456 0.00563 0.05525 0.06111 -2.04642 D10 -0.00437 -0.00016 0.00043 -0.00058 -0.00002 -0.00440 D11 -2.09937 0.01482 0.00496 0.05667 0.06172 -2.03765 D12 2.10753 -0.01456 -0.00563 -0.05525 -0.06111 2.04642 Item Value Threshold Converged? Maximum Force 0.061258 0.000450 NO RMS Force 0.023584 0.000300 NO Maximum Displacement 0.346411 0.001800 NO RMS Displacement 0.139900 0.001200 NO Predicted change in Energy=-3.751088D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 -1.731143 0.460515 2 17 0 0.000000 1.731143 0.460515 3 13 0 -1.424516 0.000000 0.455675 4 13 0 1.424516 0.000000 0.455675 5 17 0 -2.578841 0.000000 2.230452 6 17 0 2.578841 0.000000 2.230452 7 35 0 -2.702846 0.000000 -1.454210 8 35 0 2.702846 0.000000 -1.454210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.462286 0.000000 3 Al 2.241902 2.241902 0.000000 4 Al 2.241902 2.241902 2.849031 0.000000 5 Cl 3.574906 3.574906 2.117144 4.379120 0.000000 6 Cl 3.574906 3.574906 4.379120 2.117144 5.157681 7 Br 3.737433 3.737433 2.298214 4.547832 3.686748 8 Br 3.737433 3.737433 4.547832 2.298214 6.439949 6 7 8 6 Cl 0.000000 7 Br 6.439949 0.000000 8 Br 3.686748 5.405692 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.731143 0.000000 0.451089 2 17 0 1.731143 0.000000 0.451089 3 13 0 0.000000 1.424516 0.446250 4 13 0 0.000000 -1.424516 0.446250 5 17 0 0.000000 2.578841 2.221027 6 17 0 0.000000 -2.578841 2.221027 7 35 0 0.000000 2.702846 -1.463635 8 35 0 0.000000 -2.702846 -1.463635 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5513933 0.2608719 0.2075793 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 837.8720648626 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= 4268. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 3.18D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ej311\3rdyearlab\miniproject\ECJ_al2cl4br2_isomer3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B1) (B2) (A2) (A1) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (B1) (A2) (A1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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=37734152. 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) = -2352.40158511 A.U. after 11 cycles NFock= 11 Conv=0.81D-08 -V/T= 2.0096 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4268. 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 0.003068552 0.000118799 2 17 0.000000000 -0.003068552 0.000118799 3 13 -0.043284694 0.000000000 0.000911930 4 13 0.043284694 0.000000000 0.000911930 5 17 0.006558188 0.000000000 -0.001723233 6 17 -0.006558188 0.000000000 -0.001723233 7 35 0.005349827 0.000000000 0.000692504 8 35 -0.005349827 0.000000000 0.000692504 ------------------------------------------------------------------- Cartesian Forces: Max 0.043284694 RMS 0.012776626 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023808207 RMS 0.009877918 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= -4.40D-02 DEPred=-3.75D-02 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 5.15D-01 DXNew= 8.4853D-01 1.5456D+00 Trust test= 1.17D+00 RLast= 5.15D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08882 0.08910 0.10118 0.12617 0.14475 Eigenvalues --- 0.16391 0.17088 0.17789 0.18362 0.19495 Eigenvalues --- 0.19767 0.19767 0.19828 0.19828 0.25450 Eigenvalues --- 2.37767 2.65918 2.84095 RFO step: Lambda=-2.70107768D-03 EMin= 8.88201676D-02 Quartic linear search produced a step of 1.04042. Iteration 1 RMS(Cart)= 0.11344768 RMS(Int)= 0.01278840 Iteration 2 RMS(Cart)= 0.01670422 RMS(Int)= 0.00472468 Iteration 3 RMS(Cart)= 0.00014053 RMS(Int)= 0.00472317 Iteration 4 RMS(Cart)= 0.00000033 RMS(Int)= 0.00472317 ClnCor: largest displacement from symmetrization is 3.10D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23658 0.00878 -0.06266 0.03131 -0.03136 4.20523 R2 4.23658 0.00878 -0.06266 0.03131 -0.03136 4.20523 R3 4.23658 0.00878 -0.06266 0.03131 -0.03136 4.20523 R4 4.23658 0.00878 -0.06266 0.03131 -0.03136 4.20523 R5 4.00082 -0.00502 -0.02694 -0.02295 -0.04989 3.95093 R6 4.34300 -0.00355 -0.04189 -0.02693 -0.06882 4.27417 R7 4.00082 -0.00502 -0.02694 -0.02295 -0.04989 3.95093 R8 4.34300 -0.00355 -0.04189 -0.02693 -0.06882 4.27417 A1 1.37707 0.02381 0.23117 -0.00561 0.22916 1.60623 A2 1.37707 0.02381 0.23117 -0.00561 0.22916 1.60623 A3 1.76452 -0.02381 -0.23117 0.00562 -0.22916 1.53536 A4 1.92264 0.00290 0.03810 -0.01497 0.01482 1.93747 A5 1.93395 0.00329 0.04096 -0.01487 0.01799 1.95194 A6 1.92264 0.00290 0.03810 -0.01497 0.01482 1.93747 A7 1.93395 0.00329 0.04096 -0.01487 0.01799 1.95194 A8 1.97509 0.00815 0.06211 0.04821 0.10159 2.07668 A9 1.76452 -0.02381 -0.23117 0.00562 -0.22916 1.53536 A10 1.92264 0.00290 0.03810 -0.01497 0.01482 1.93747 A11 1.93395 0.00329 0.04096 -0.01487 0.01799 1.95194 A12 1.92264 0.00290 0.03810 -0.01497 0.01482 1.93747 A13 1.93395 0.00329 0.04096 -0.01487 0.01799 1.95194 A14 1.97509 0.00815 0.06211 0.04821 0.10159 2.07668 D1 -0.00440 0.00000 -0.00003 0.00090 0.00111 -0.00329 D2 -2.03765 0.00763 0.06422 0.02111 0.08384 -1.95381 D3 2.04642 -0.00747 -0.06358 -0.01944 -0.08177 1.96465 D4 0.00440 0.00000 0.00003 -0.00090 -0.00111 0.00329 D5 2.03765 -0.00763 -0.06422 -0.02111 -0.08384 1.95381 D6 -2.04642 0.00747 0.06358 0.01944 0.08177 -1.96465 D7 0.00440 0.00000 0.00003 -0.00090 -0.00111 0.00329 D8 2.03765 -0.00763 -0.06422 -0.02111 -0.08384 1.95381 D9 -2.04642 0.00747 0.06358 0.01944 0.08177 -1.96465 D10 -0.00440 0.00000 -0.00003 0.00090 0.00111 -0.00329 D11 -2.03765 0.00763 0.06422 0.02111 0.08384 -1.95381 D12 2.04642 -0.00747 -0.06358 -0.01944 -0.08177 1.96465 Item Value Threshold Converged? Maximum Force 0.023808 0.000450 NO RMS Force 0.009878 0.000300 NO Maximum Displacement 0.350995 0.001800 NO RMS Displacement 0.126716 0.001200 NO Predicted change in Energy=-5.630797D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 -1.545405 0.457949 2 17 0 0.000000 1.545405 0.457949 3 13 0 -1.601160 0.000000 0.454293 4 13 0 1.601160 0.000000 0.454293 5 17 0 -2.647024 0.000000 2.264646 6 17 0 2.647024 0.000000 2.264646 7 35 0 -2.766052 0.000000 -1.484455 8 35 0 2.766052 0.000000 -1.484455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.090809 0.000000 3 Al 2.225309 2.225309 0.000000 4 Al 2.225309 2.225309 3.202320 0.000000 5 Cl 3.557972 3.557972 2.090744 4.617840 0.000000 6 Cl 3.557972 3.557972 4.617840 2.090744 5.294048 7 Br 3.716484 3.716484 2.261795 4.778209 3.750990 8 Br 3.716484 3.716484 4.778209 2.261795 6.584614 6 7 8 6 Cl 0.000000 7 Br 6.584614 0.000000 8 Br 3.750990 5.532104 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.545405 0.000000 0.455096 2 17 0 1.545405 0.000000 0.455096 3 13 0 0.000000 1.601160 0.451439 4 13 0 0.000000 -1.601160 0.451439 5 17 0 0.000000 2.647024 2.261792 6 17 0 0.000000 -2.647024 2.261792 7 35 0 0.000000 2.766052 -1.487309 8 35 0 0.000000 -2.766052 -1.487309 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5626192 0.2523077 0.1968580 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 838.8675222950 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4257. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.19D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ej311\3rdyearlab\miniproject\ECJ_al2cl4br2_isomer3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (B2) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (A1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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=37734152. 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) = -2352.41169268 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0095 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4257. 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 -0.025337725 -0.000076306 2 17 0.000000000 0.025337725 -0.000076306 3 13 -0.013630502 0.000000000 0.001939192 4 13 0.013630502 0.000000000 0.001939192 5 17 -0.000355402 0.000000000 0.002301741 6 17 0.000355402 0.000000000 0.002301741 7 35 -0.001548695 0.000000000 -0.004164627 8 35 0.001548695 0.000000000 -0.004164627 ------------------------------------------------------------------- Cartesian Forces: Max 0.025337725 RMS 0.008449478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014386794 RMS 0.005697762 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= -1.01D-02 DEPred=-5.63D-03 R= 1.80D+00 TightC=F SS= 1.41D+00 RLast= 5.53D-01 DXNew= 1.4270D+00 1.6598D+00 Trust test= 1.80D+00 RLast= 5.53D-01 DXMaxT set to 1.43D+00 ITU= 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08882 0.08988 0.10117 0.11558 0.15478 Eigenvalues --- 0.16196 0.17088 0.17845 0.17845 0.17898 Eigenvalues --- 0.17898 0.17990 0.20157 0.20415 0.24541 Eigenvalues --- 2.53256 2.56046 2.84096 RFO step: Lambda=-4.53549043D-03 EMin= 8.88201676D-02 Quartic linear search produced a step of -0.23325. Iteration 1 RMS(Cart)= 0.03214350 RMS(Int)= 0.00082749 Iteration 2 RMS(Cart)= 0.00091081 RMS(Int)= 0.00067109 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00067109 ClnCor: largest displacement from symmetrization is 1.62D-12 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.20523 0.01439 0.00731 0.07806 0.08537 4.29060 R2 4.20523 0.01439 0.00731 0.07806 0.08537 4.29060 R3 4.20523 0.01439 0.00731 0.07806 0.08537 4.29060 R4 4.20523 0.01439 0.00731 0.07806 0.08537 4.29060 R5 3.95093 0.00217 0.01164 -0.00663 0.00501 3.95594 R6 4.27417 0.00437 0.01605 0.01776 0.03382 4.30799 R7 3.95093 0.00217 0.01164 -0.00663 0.00501 3.95594 R8 4.27417 0.00437 0.01605 0.01776 0.03382 4.30799 A1 1.60623 -0.00691 -0.05345 0.00824 -0.04582 1.56041 A2 1.60623 -0.00691 -0.05345 0.00824 -0.04582 1.56041 A3 1.53536 0.00691 0.05345 -0.00824 0.04582 1.58118 A4 1.93747 -0.00181 -0.00346 -0.00764 -0.00991 1.92755 A5 1.95194 -0.00198 -0.00420 -0.00715 -0.01019 1.94175 A6 1.93747 -0.00181 -0.00346 -0.00764 -0.00991 1.92755 A7 1.95194 -0.00198 -0.00420 -0.00715 -0.01019 1.94175 A8 2.07668 0.00177 -0.02370 0.02690 0.00397 2.08065 A9 1.53536 0.00691 0.05345 -0.00824 0.04582 1.58118 A10 1.93747 -0.00181 -0.00346 -0.00764 -0.00991 1.92755 A11 1.95194 -0.00198 -0.00420 -0.00715 -0.01019 1.94175 A12 1.93747 -0.00181 -0.00346 -0.00764 -0.00991 1.92755 A13 1.95194 -0.00198 -0.00420 -0.00715 -0.01019 1.94175 A14 2.07668 0.00177 -0.02370 0.02690 0.00397 2.08065 D1 -0.00329 0.00006 -0.00026 0.00027 -0.00002 -0.00331 D2 -1.95381 -0.00054 -0.01956 0.01267 -0.00641 -1.96022 D3 1.96465 0.00055 0.01907 -0.01188 0.00675 1.97140 D4 0.00329 -0.00006 0.00026 -0.00027 0.00002 0.00331 D5 1.95381 0.00054 0.01956 -0.01267 0.00641 1.96022 D6 -1.96465 -0.00055 -0.01907 0.01188 -0.00675 -1.97140 D7 0.00329 -0.00006 0.00026 -0.00027 0.00002 0.00331 D8 1.95381 0.00054 0.01956 -0.01267 0.00641 1.96022 D9 -1.96465 -0.00055 -0.01907 0.01188 -0.00675 -1.97140 D10 -0.00329 0.00006 -0.00026 0.00027 -0.00002 -0.00331 D11 -1.95381 -0.00054 -0.01956 0.01267 -0.00641 -1.96022 D12 1.96465 0.00055 0.01907 -0.01188 0.00675 1.97140 Item Value Threshold Converged? Maximum Force 0.014387 0.000450 NO RMS Force 0.005698 0.000300 NO Maximum Displacement 0.129233 0.001800 NO RMS Displacement 0.032481 0.001200 NO Predicted change in Energy=-3.445246D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 -1.613792 0.461348 2 17 0 0.000000 1.613792 0.461348 3 13 0 -1.597114 0.000000 0.457594 4 13 0 1.597114 0.000000 0.457594 5 17 0 -2.640705 0.000000 2.272315 6 17 0 2.640705 0.000000 2.272315 7 35 0 -2.767333 0.000000 -1.498824 8 35 0 2.767333 0.000000 -1.498824 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.227584 0.000000 3 Al 2.270487 2.270487 0.000000 4 Al 2.270487 2.270487 3.194227 0.000000 5 Cl 3.585701 3.585701 2.093393 4.610024 0.000000 6 Cl 3.585701 3.585701 4.610024 2.093393 5.281411 7 Br 3.755627 3.755627 2.279690 4.782883 3.773264 8 Br 3.755627 3.755627 4.782883 2.279690 6.593055 6 7 8 6 Cl 0.000000 7 Br 6.593055 0.000000 8 Br 3.773264 5.534667 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.613792 0.000000 0.461810 2 17 0 1.613792 0.000000 0.461810 3 13 0 0.000000 1.597114 0.458055 4 13 0 0.000000 -1.597114 0.458055 5 17 0 0.000000 2.640705 2.272776 6 17 0 0.000000 -2.640705 2.272776 7 35 0 0.000000 2.767333 -1.498362 8 35 0 0.000000 -2.767333 -1.498362 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5476573 0.2506566 0.1962834 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 830.0572965775 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4240. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.16D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ej311\3rdyearlab\miniproject\ECJ_al2cl4br2_isomer3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (A2) (B1) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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=37734152. 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) = -2352.41563846 A.U. after 11 cycles NFock= 11 Conv=0.32D-08 -V/T= 2.0096 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 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 -0.005855510 -0.000198119 2 17 0.000000000 0.005855510 -0.000198119 3 13 -0.008255411 0.000000000 -0.001056963 4 13 0.008255411 0.000000000 -0.001056963 5 17 0.000522084 0.000000000 0.001108500 6 17 -0.000522084 0.000000000 0.001108500 7 35 0.001275527 0.000000000 0.000146582 8 35 -0.001275527 0.000000000 0.000146582 ------------------------------------------------------------------- Cartesian Forces: Max 0.008255411 RMS 0.002982519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004352078 RMS 0.001678066 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 6 7 8 DE= -3.95D-03 DEPred=-3.45D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 2.03D-01 DXNew= 2.4000D+00 6.0803D-01 Trust test= 1.15D+00 RLast= 2.03D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08712 0.08882 0.09769 0.10127 0.13993 Eigenvalues --- 0.15905 0.17088 0.17241 0.18204 0.18204 Eigenvalues --- 0.18259 0.18259 0.19888 0.20267 0.24492 Eigenvalues --- 2.51919 2.59178 2.84096 RFO step: Lambda=-6.68124807D-04 EMin= 8.71181000D-02 Quartic linear search produced a step of 0.29796. Iteration 1 RMS(Cart)= 0.01391260 RMS(Int)= 0.00010303 Iteration 2 RMS(Cart)= 0.00010438 RMS(Int)= 0.00002304 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002304 ClnCor: largest displacement from symmetrization is 1.65D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29060 0.00435 0.02544 0.02282 0.04826 4.33886 R2 4.29060 0.00435 0.02544 0.02282 0.04826 4.33886 R3 4.29060 0.00435 0.02544 0.02282 0.04826 4.33886 R4 4.29060 0.00435 0.02544 0.02282 0.04826 4.33886 R5 3.95594 0.00070 0.00149 -0.00061 0.00088 3.95682 R6 4.30799 -0.00078 0.01008 -0.02330 -0.01323 4.29476 R7 3.95594 0.00070 0.00149 -0.00061 0.00088 3.95682 R8 4.30799 -0.00078 0.01008 -0.02330 -0.01323 4.29476 A1 1.56041 0.00041 -0.01365 0.01914 0.00550 1.56591 A2 1.56041 0.00041 -0.01365 0.01914 0.00550 1.56591 A3 1.58118 -0.00041 0.01365 -0.01914 -0.00550 1.57568 A4 1.92755 -0.00045 -0.00295 -0.00271 -0.00570 1.92185 A5 1.94175 -0.00069 -0.00304 -0.00408 -0.00716 1.93459 A6 1.92755 -0.00045 -0.00295 -0.00271 -0.00570 1.92185 A7 1.94175 -0.00069 -0.00304 -0.00408 -0.00716 1.93459 A8 2.08065 0.00200 0.00118 0.02181 0.02296 2.10361 A9 1.58118 -0.00041 0.01365 -0.01914 -0.00550 1.57568 A10 1.92755 -0.00045 -0.00295 -0.00271 -0.00570 1.92185 A11 1.94175 -0.00069 -0.00304 -0.00408 -0.00716 1.93459 A12 1.92755 -0.00045 -0.00295 -0.00271 -0.00570 1.92185 A13 1.94175 -0.00069 -0.00304 -0.00408 -0.00716 1.93459 A14 2.08065 0.00200 0.00118 0.02181 0.02296 2.10361 D1 -0.00331 0.00014 -0.00001 0.00114 0.00112 -0.00218 D2 -1.96022 0.00086 -0.00191 0.01229 0.01037 -1.94985 D3 1.97140 -0.00091 0.00201 -0.01220 -0.01018 1.96123 D4 0.00331 -0.00014 0.00001 -0.00114 -0.00112 0.00218 D5 1.96022 -0.00086 0.00191 -0.01229 -0.01037 1.94985 D6 -1.97140 0.00091 -0.00201 0.01220 0.01018 -1.96123 D7 0.00331 -0.00014 0.00001 -0.00114 -0.00112 0.00218 D8 1.96022 -0.00086 0.00191 -0.01229 -0.01037 1.94985 D9 -1.97140 0.00091 -0.00201 0.01220 0.01018 -1.96123 D10 -0.00331 0.00014 -0.00001 0.00114 0.00112 -0.00218 D11 -1.96022 0.00086 -0.00191 0.01229 0.01037 -1.94985 D12 1.97140 -0.00091 0.00201 -0.01220 -0.01018 1.96123 Item Value Threshold Converged? Maximum Force 0.004352 0.000450 NO RMS Force 0.001678 0.000300 NO Maximum Displacement 0.042421 0.001800 NO RMS Displacement 0.013876 0.001200 NO Predicted change in Energy=-4.992430D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 -1.627495 0.459369 2 17 0 0.000000 1.627495 0.459369 3 13 0 -1.619562 0.000000 0.456862 4 13 0 1.619562 0.000000 0.456862 5 17 0 -2.643188 0.000000 2.283456 6 17 0 2.643188 0.000000 2.283456 7 35 0 -2.762965 0.000000 -1.507253 8 35 0 2.762965 0.000000 -1.507253 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.254989 0.000000 3 Al 2.296024 2.296024 0.000000 4 Al 2.296024 2.296024 3.239124 0.000000 5 Cl 3.600344 3.600344 2.093861 4.637616 0.000000 6 Cl 3.600344 3.600344 4.637616 2.093861 5.286376 7 Br 3.761690 3.761690 2.272690 4.802529 3.792601 8 Br 3.761690 3.761690 4.802529 2.272690 6.602724 6 7 8 6 Cl 0.000000 7 Br 6.602724 0.000000 8 Br 3.792601 5.525930 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.627495 0.000000 0.461645 2 17 0 1.627495 0.000000 0.461645 3 13 0 0.000000 1.619562 0.459138 4 13 0 0.000000 -1.619562 0.459138 5 17 0 0.000000 2.643188 2.285732 6 17 0 0.000000 -2.643188 2.285732 7 35 0 0.000000 2.762965 -1.504977 8 35 0 0.000000 -2.762965 -1.504977 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5415514 0.2501470 0.1956528 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.6797591917 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.46D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ej311\3rdyearlab\miniproject\ECJ_al2cl4br2_isomer3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) 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=37734152. 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) = -2352.41622546 A.U. after 10 cycles NFock= 10 Conv=0.35D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 -0.000065019 -0.000076998 2 17 0.000000000 0.000065019 -0.000076998 3 13 -0.000977041 0.000000000 0.000484581 4 13 0.000977041 0.000000000 0.000484581 5 17 0.000392796 0.000000000 0.000359581 6 17 -0.000392796 0.000000000 0.000359581 7 35 0.000118661 0.000000000 -0.000767164 8 35 -0.000118661 0.000000000 -0.000767164 ------------------------------------------------------------------- Cartesian Forces: Max 0.000977041 RMS 0.000416913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000993291 RMS 0.000396845 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 6 7 8 9 DE= -5.87D-04 DEPred=-4.99D-04 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 2.4000D+00 3.2900D-01 Trust test= 1.18D+00 RLast= 1.10D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07231 0.08882 0.09596 0.10124 0.13425 Eigenvalues --- 0.16009 0.17088 0.17207 0.18136 0.18136 Eigenvalues --- 0.18183 0.18183 0.19987 0.20329 0.24997 Eigenvalues --- 2.53087 2.59432 2.84096 RFO step: Lambda=-4.02533904D-05 EMin= 7.23099595D-02 Quartic linear search produced a step of 0.13785. Iteration 1 RMS(Cart)= 0.00530762 RMS(Int)= 0.00001922 Iteration 2 RMS(Cart)= 0.00001576 RMS(Int)= 0.00001010 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001010 ClnCor: largest displacement from symmetrization is 1.15D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33886 0.00019 0.00665 -0.00029 0.00637 4.34522 R2 4.33886 0.00019 0.00665 -0.00029 0.00637 4.34522 R3 4.33886 0.00019 0.00665 -0.00029 0.00637 4.34522 R4 4.33886 0.00019 0.00665 -0.00029 0.00637 4.34522 R5 3.95682 0.00012 0.00012 0.00013 0.00025 3.95707 R6 4.29476 0.00060 -0.00182 0.00865 0.00683 4.30159 R7 3.95682 0.00012 0.00012 0.00013 0.00025 3.95707 R8 4.29476 0.00060 -0.00182 0.00865 0.00683 4.30159 A1 1.56591 0.00026 0.00076 0.00371 0.00448 1.57039 A2 1.56591 0.00026 0.00076 0.00371 0.00448 1.57039 A3 1.57568 -0.00026 -0.00076 -0.00371 -0.00448 1.57120 A4 1.92185 -0.00025 -0.00079 -0.00118 -0.00198 1.91987 A5 1.93459 -0.00030 -0.00099 -0.00138 -0.00238 1.93221 A6 1.92185 -0.00025 -0.00079 -0.00118 -0.00198 1.91987 A7 1.93459 -0.00030 -0.00099 -0.00138 -0.00238 1.93221 A8 2.10361 0.00099 0.00316 0.00604 0.00921 2.11282 A9 1.57568 -0.00026 -0.00076 -0.00371 -0.00448 1.57120 A10 1.92185 -0.00025 -0.00079 -0.00118 -0.00198 1.91987 A11 1.93459 -0.00030 -0.00099 -0.00138 -0.00238 1.93221 A12 1.92185 -0.00025 -0.00079 -0.00118 -0.00198 1.91987 A13 1.93459 -0.00030 -0.00099 -0.00138 -0.00238 1.93221 A14 2.10361 0.00099 0.00316 0.00604 0.00921 2.11282 D1 -0.00218 0.00005 0.00015 0.00036 0.00051 -0.00167 D2 -1.94985 0.00046 0.00143 0.00327 0.00469 -1.94516 D3 1.96123 -0.00044 -0.00140 -0.00289 -0.00428 1.95695 D4 0.00218 -0.00005 -0.00015 -0.00036 -0.00051 0.00167 D5 1.94985 -0.00046 -0.00143 -0.00327 -0.00469 1.94516 D6 -1.96123 0.00044 0.00140 0.00289 0.00428 -1.95695 D7 0.00218 -0.00005 -0.00015 -0.00036 -0.00051 0.00167 D8 1.94985 -0.00046 -0.00143 -0.00327 -0.00469 1.94516 D9 -1.96123 0.00044 0.00140 0.00289 0.00428 -1.95695 D10 -0.00218 0.00005 0.00015 0.00036 0.00051 -0.00167 D11 -1.94985 0.00046 0.00143 0.00327 0.00469 -1.94516 D12 1.96123 -0.00044 -0.00140 -0.00289 -0.00428 1.95695 Item Value Threshold Converged? Maximum Force 0.000993 0.000450 NO RMS Force 0.000397 0.000300 NO Maximum Displacement 0.013840 0.001800 NO RMS Displacement 0.005306 0.001200 NO Predicted change in Energy=-2.785548D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 -1.626245 0.459811 2 17 0 0.000000 1.626245 0.459811 3 13 0 -1.625586 0.000000 0.457888 4 13 0 1.625586 0.000000 0.457888 5 17 0 -2.640820 0.000000 2.289311 6 17 0 2.640820 0.000000 2.289311 7 35 0 -2.761782 0.000000 -1.514577 8 35 0 2.761782 0.000000 -1.514577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.252490 0.000000 3 Al 2.299393 2.299393 0.000000 4 Al 2.299393 2.299393 3.251172 0.000000 5 Cl 3.600788 3.600788 2.093994 4.642880 0.000000 6 Cl 3.600788 3.600788 4.642880 2.093994 5.281641 7 Br 3.764348 3.764348 2.276304 4.810366 3.805810 8 Br 3.764348 3.764348 4.810366 2.276304 6.607395 6 7 8 6 Cl 0.000000 7 Br 6.607395 0.000000 8 Br 3.805810 5.523564 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.626245 0.000000 0.463745 2 17 0 1.626245 0.000000 0.463745 3 13 0 0.000000 1.625586 0.461822 4 13 0 0.000000 -1.625586 0.461822 5 17 0 0.000000 2.640820 2.293245 6 17 0 0.000000 -2.640820 2.293245 7 35 0 0.000000 2.761782 -1.510643 8 35 0 0.000000 -2.761782 -1.510643 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5386201 0.2502877 0.1953116 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 824.9817878796 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.54D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ej311\3rdyearlab\miniproject\ECJ_al2cl4br2_isomer3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=37734152. 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) = -2352.41625420 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000196299 -0.000093150 2 17 0.000000000 -0.000196299 -0.000093150 3 13 -0.000124509 0.000000000 -0.000232885 4 13 0.000124509 0.000000000 -0.000232885 5 17 0.000234333 0.000000000 0.000058361 6 17 -0.000234333 0.000000000 0.000058361 7 35 0.000429686 0.000000000 0.000267673 8 35 -0.000429686 0.000000000 0.000267673 ------------------------------------------------------------------- Cartesian Forces: Max 0.000429686 RMS 0.000189637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000472964 RMS 0.000235243 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 DE= -2.87D-05 DEPred=-2.79D-05 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.66D-02 DXNew= 2.4000D+00 7.9708D-02 Trust test= 1.03D+00 RLast= 2.66D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05801 0.08882 0.10120 0.11882 0.13239 Eigenvalues --- 0.16065 0.17088 0.17168 0.18091 0.18091 Eigenvalues --- 0.18135 0.18135 0.20080 0.20362 0.25054 Eigenvalues --- 2.53502 2.59298 2.84096 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 RFO step: Lambda=-4.23880027D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01161 -0.01161 Iteration 1 RMS(Cart)= 0.00269907 RMS(Int)= 0.00000243 Iteration 2 RMS(Cart)= 0.00000263 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 ClnCor: largest displacement from symmetrization is 1.93D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34522 -0.00026 0.00007 0.00017 0.00025 4.34547 R2 4.34522 -0.00026 0.00007 0.00017 0.00025 4.34547 R3 4.34522 -0.00026 0.00007 0.00017 0.00025 4.34547 R4 4.34522 -0.00026 0.00007 0.00017 0.00025 4.34547 R5 3.95707 -0.00006 0.00000 -0.00027 -0.00026 3.95681 R6 4.30159 -0.00045 0.00008 -0.00360 -0.00352 4.29807 R7 3.95707 -0.00006 0.00000 -0.00027 -0.00026 3.95681 R8 4.30159 -0.00045 0.00008 -0.00360 -0.00352 4.29807 A1 1.57039 -0.00024 0.00005 -0.00014 -0.00009 1.57030 A2 1.57039 -0.00024 0.00005 -0.00014 -0.00009 1.57030 A3 1.57120 0.00024 -0.00005 0.00014 0.00009 1.57129 A4 1.91987 -0.00016 -0.00002 -0.00093 -0.00095 1.91892 A5 1.93221 -0.00024 -0.00003 -0.00142 -0.00145 1.93076 A6 1.91987 -0.00016 -0.00002 -0.00093 -0.00095 1.91892 A7 1.93221 -0.00024 -0.00003 -0.00142 -0.00145 1.93076 A8 2.11282 0.00047 0.00011 0.00350 0.00361 2.11642 A9 1.57120 0.00024 -0.00005 0.00014 0.00009 1.57129 A10 1.91987 -0.00016 -0.00002 -0.00093 -0.00095 1.91892 A11 1.93221 -0.00024 -0.00003 -0.00142 -0.00145 1.93076 A12 1.91987 -0.00016 -0.00002 -0.00093 -0.00095 1.91892 A13 1.93221 -0.00024 -0.00003 -0.00142 -0.00145 1.93076 A14 2.11282 0.00047 0.00011 0.00350 0.00361 2.11642 D1 -0.00167 0.00006 0.00001 0.00046 0.00047 -0.00121 D2 -1.94516 0.00015 0.00005 0.00154 0.00159 -1.94357 D3 1.95695 -0.00015 -0.00005 -0.00123 -0.00128 1.95566 D4 0.00167 -0.00006 -0.00001 -0.00046 -0.00047 0.00121 D5 1.94516 -0.00015 -0.00005 -0.00154 -0.00159 1.94357 D6 -1.95695 0.00015 0.00005 0.00123 0.00128 -1.95566 D7 0.00167 -0.00006 -0.00001 -0.00046 -0.00047 0.00121 D8 1.94516 -0.00015 -0.00005 -0.00154 -0.00159 1.94357 D9 -1.95695 0.00015 0.00005 0.00123 0.00128 -1.95566 D10 -0.00167 0.00006 0.00001 0.00046 0.00047 -0.00121 D11 -1.94516 0.00015 0.00005 0.00154 0.00159 -1.94357 D12 1.95695 -0.00015 -0.00005 -0.00123 -0.00128 1.95566 Item Value Threshold Converged? Maximum Force 0.000473 0.000450 NO RMS Force 0.000235 0.000300 YES Maximum Displacement 0.008628 0.001800 NO RMS Displacement 0.002699 0.001200 NO Predicted change in Energy=-5.121097D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 -1.626409 0.459117 2 17 0 0.000000 1.626409 0.459117 3 13 0 -1.625608 0.000000 0.457731 4 13 0 1.625608 0.000000 0.457731 5 17 0 -2.637561 0.000000 2.290810 6 17 0 2.637561 0.000000 2.290810 7 35 0 -2.757216 0.000000 -1.515224 8 35 0 2.757216 0.000000 -1.515224 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.252818 0.000000 3 Al 2.299524 2.299524 0.000000 4 Al 2.299524 2.299524 3.251215 0.000000 5 Cl 3.599588 3.599588 2.093854 4.640559 0.000000 6 Cl 3.599588 3.599588 4.640559 2.093854 5.275123 7 Br 3.761047 3.761047 2.274443 4.806423 3.807914 8 Br 3.761047 3.761047 4.806423 2.274443 6.602236 6 7 8 6 Cl 0.000000 7 Br 6.602236 0.000000 8 Br 3.807914 5.514433 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.626409 0.000000 0.463185 2 17 0 1.626409 0.000000 0.463185 3 13 0 0.000000 1.625608 0.461800 4 13 0 0.000000 -1.625608 0.461800 5 17 0 0.000000 2.637561 2.294878 6 17 0 0.000000 -2.637561 2.294878 7 35 0 0.000000 2.757216 -1.511156 8 35 0 0.000000 -2.757216 -1.511156 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5381797 0.2509264 0.1956478 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.2043055089 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.54D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ej311\3rdyearlab\miniproject\ECJ_al2cl4br2_isomer3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=37734152. 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) = -2352.41626115 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000180849 -0.000057943 2 17 0.000000000 -0.000180849 -0.000057943 3 13 0.000276173 0.000000000 0.000096451 4 13 -0.000276173 0.000000000 0.000096451 5 17 0.000127291 0.000000000 0.000051479 6 17 -0.000127291 0.000000000 0.000051479 7 35 0.000093589 0.000000000 -0.000089987 8 35 -0.000093589 0.000000000 -0.000089987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276173 RMS 0.000114509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000263623 RMS 0.000147434 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 DE= -6.95D-06 DEPred=-5.12D-06 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 8.99D-03 DXNew= 2.4000D+00 2.6968D-02 Trust test= 1.36D+00 RLast= 8.99D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05628 0.08882 0.10155 0.11566 0.13716 Eigenvalues --- 0.16075 0.16163 0.17088 0.17586 0.18088 Eigenvalues --- 0.18088 0.18131 0.18131 0.20247 0.20368 Eigenvalues --- 2.53538 2.59304 2.84096 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 RFO step: Lambda=-2.17082555D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.55107 -0.51914 -0.03194 Iteration 1 RMS(Cart)= 0.00351650 RMS(Int)= 0.00000237 Iteration 2 RMS(Cart)= 0.00000239 RMS(Int)= 0.00000038 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000038 ClnCor: largest displacement from symmetrization is 1.63D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34547 -0.00024 0.00034 -0.00183 -0.00149 4.34398 R2 4.34547 -0.00024 0.00034 -0.00183 -0.00149 4.34398 R3 4.34547 -0.00024 0.00034 -0.00183 -0.00149 4.34398 R4 4.34547 -0.00024 0.00034 -0.00183 -0.00149 4.34398 R5 3.95681 -0.00002 -0.00014 0.00014 0.00000 3.95681 R6 4.29807 0.00003 -0.00172 0.00150 -0.00022 4.29786 R7 3.95681 -0.00002 -0.00014 0.00014 0.00000 3.95681 R8 4.29807 0.00003 -0.00172 0.00150 -0.00022 4.29786 A1 1.57030 -0.00022 0.00010 -0.00124 -0.00114 1.56916 A2 1.57030 -0.00022 0.00010 -0.00124 -0.00114 1.56916 A3 1.57129 0.00022 -0.00009 0.00124 0.00114 1.57243 A4 1.91892 -0.00011 -0.00059 -0.00055 -0.00114 1.91778 A5 1.93076 -0.00014 -0.00087 -0.00078 -0.00166 1.92911 A6 1.91892 -0.00011 -0.00059 -0.00055 -0.00114 1.91778 A7 1.93076 -0.00014 -0.00087 -0.00078 -0.00166 1.92911 A8 2.11642 0.00026 0.00228 0.00133 0.00361 2.12004 A9 1.57129 0.00022 -0.00009 0.00124 0.00114 1.57243 A10 1.91892 -0.00011 -0.00059 -0.00055 -0.00114 1.91778 A11 1.93076 -0.00014 -0.00087 -0.00078 -0.00166 1.92911 A12 1.91892 -0.00011 -0.00059 -0.00055 -0.00114 1.91778 A13 1.93076 -0.00014 -0.00087 -0.00078 -0.00166 1.92911 A14 2.11642 0.00026 0.00228 0.00133 0.00361 2.12004 D1 -0.00121 0.00003 0.00027 0.00038 0.00065 -0.00056 D2 -1.94357 0.00008 0.00103 0.00056 0.00159 -1.94198 D3 1.95566 -0.00005 -0.00084 -0.00009 -0.00093 1.95473 D4 0.00121 -0.00003 -0.00027 -0.00038 -0.00065 0.00056 D5 1.94357 -0.00008 -0.00103 -0.00056 -0.00159 1.94198 D6 -1.95566 0.00005 0.00084 0.00009 0.00093 -1.95473 D7 0.00121 -0.00003 -0.00027 -0.00038 -0.00065 0.00056 D8 1.94357 -0.00008 -0.00103 -0.00056 -0.00159 1.94198 D9 -1.95566 0.00005 0.00084 0.00009 0.00093 -1.95473 D10 -0.00121 0.00003 0.00027 0.00038 0.00065 -0.00056 D11 -1.94357 0.00008 0.00103 0.00056 0.00159 -1.94198 D12 1.95566 -0.00005 -0.00084 -0.00009 -0.00093 1.95473 Item Value Threshold Converged? Maximum Force 0.000264 0.000450 YES RMS Force 0.000147 0.000300 YES Maximum Displacement 0.009417 0.001800 NO RMS Displacement 0.003517 0.001200 NO Predicted change in Energy=-3.331006D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 -1.626779 0.458551 2 17 0 0.000000 1.626779 0.458551 3 13 0 -1.624121 0.000000 0.457912 4 13 0 1.624121 0.000000 0.457912 5 17 0 -2.632641 0.000000 2.292882 6 17 0 2.632641 0.000000 2.292882 7 35 0 -2.752233 0.000000 -1.516911 8 35 0 2.752233 0.000000 -1.516911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.253557 0.000000 3 Al 2.298734 2.298734 0.000000 4 Al 2.298734 2.298734 3.248241 0.000000 5 Cl 3.597496 3.597496 2.093855 4.635422 0.000000 6 Cl 3.597496 3.597496 4.635422 2.093855 5.265282 7 Br 3.758144 3.758144 2.274327 4.801292 3.811670 8 Br 3.758144 3.758144 4.801292 2.274327 6.596317 6 7 8 6 Cl 0.000000 7 Br 6.596317 0.000000 8 Br 3.811670 5.504466 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.626779 0.000000 0.462998 2 17 0 1.626779 0.000000 0.462998 3 13 0 0.000000 1.624121 0.462359 4 13 0 0.000000 -1.624121 0.462359 5 17 0 0.000000 2.632641 2.297329 6 17 0 0.000000 -2.632641 2.297329 7 35 0 0.000000 2.752233 -1.512464 8 35 0 0.000000 -2.752233 -1.512464 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5373161 0.2517167 0.1960259 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.5658831370 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.51D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ej311\3rdyearlab\miniproject\ECJ_al2cl4br2_isomer3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B2) (B1) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=37734152. 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) = -2352.41626524 A.U. after 7 cycles NFock= 7 Conv=0.79D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000061250 -0.000034641 2 17 0.000000000 -0.000061250 -0.000034641 3 13 0.000200824 0.000000000 0.000099533 4 13 -0.000200824 0.000000000 0.000099533 5 17 0.000028085 0.000000000 -0.000000263 6 17 -0.000028085 0.000000000 -0.000000263 7 35 -0.000027679 0.000000000 -0.000064628 8 35 0.000027679 0.000000000 -0.000064628 ------------------------------------------------------------------- Cartesian Forces: Max 0.000200824 RMS 0.000071251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000095962 RMS 0.000052846 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 Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 9 10 11 12 DE= -4.10D-06 DEPred=-3.33D-06 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 8.47D-03 DXNew= 2.4000D+00 2.5406D-02 Trust test= 1.23D+00 RLast= 8.47D-03 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05687 0.08512 0.08882 0.10893 0.13938 Eigenvalues --- 0.14317 0.16078 0.17088 0.17461 0.18094 Eigenvalues --- 0.18094 0.18134 0.18134 0.20169 0.20371 Eigenvalues --- 2.53496 2.59340 2.84096 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 RFO step: Lambda=-3.05616837D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.56185 -0.86266 0.24753 0.05328 Iteration 1 RMS(Cart)= 0.00121604 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000091 ClnCor: largest displacement from symmetrization is 3.20D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34398 -0.00009 -0.00125 0.00006 -0.00119 4.34279 R2 4.34398 -0.00009 -0.00125 0.00006 -0.00119 4.34279 R3 4.34398 -0.00009 -0.00125 0.00006 -0.00119 4.34279 R4 4.34398 -0.00009 -0.00125 0.00006 -0.00119 4.34279 R5 3.95681 -0.00001 0.00007 -0.00010 -0.00003 3.95678 R6 4.29786 0.00007 0.00057 0.00001 0.00059 4.29844 R7 3.95681 -0.00001 0.00007 -0.00010 -0.00003 3.95678 R8 4.29786 0.00007 0.00057 0.00001 0.00059 4.29844 A1 1.56916 -0.00010 -0.00085 -0.00005 -0.00091 1.56825 A2 1.56916 -0.00010 -0.00085 -0.00005 -0.00091 1.56825 A3 1.57243 0.00010 0.00085 0.00005 0.00091 1.57334 A4 1.91778 -0.00003 -0.00025 -0.00002 -0.00027 1.91751 A5 1.92911 -0.00003 -0.00037 -0.00001 -0.00037 1.92874 A6 1.91778 -0.00003 -0.00025 -0.00002 -0.00027 1.91751 A7 1.92911 -0.00003 -0.00037 -0.00001 -0.00037 1.92874 A8 2.12004 0.00003 0.00045 0.00001 0.00046 2.12050 A9 1.57243 0.00010 0.00085 0.00005 0.00091 1.57334 A10 1.91778 -0.00003 -0.00025 -0.00002 -0.00027 1.91751 A11 1.92911 -0.00003 -0.00037 -0.00001 -0.00037 1.92874 A12 1.91778 -0.00003 -0.00025 -0.00002 -0.00027 1.91751 A13 1.92911 -0.00003 -0.00037 -0.00001 -0.00037 1.92874 A14 2.12004 0.00003 0.00045 0.00001 0.00046 2.12050 D1 -0.00056 0.00002 0.00020 0.00019 0.00039 -0.00017 D2 -1.94198 0.00002 0.00016 0.00019 0.00036 -1.94162 D3 1.95473 0.00002 0.00009 0.00021 0.00030 1.95503 D4 0.00056 -0.00002 -0.00020 -0.00019 -0.00039 0.00017 D5 1.94198 -0.00002 -0.00016 -0.00019 -0.00036 1.94162 D6 -1.95473 -0.00002 -0.00009 -0.00021 -0.00030 -1.95503 D7 0.00056 -0.00002 -0.00020 -0.00019 -0.00039 0.00017 D8 1.94198 -0.00002 -0.00016 -0.00019 -0.00036 1.94162 D9 -1.95473 -0.00002 -0.00009 -0.00021 -0.00030 -1.95503 D10 -0.00056 0.00002 0.00020 0.00019 0.00039 -0.00017 D11 -1.94198 0.00002 0.00016 0.00019 0.00036 -1.94162 D12 1.95473 0.00002 0.00009 0.00021 0.00030 1.95503 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.003737 0.001800 NO RMS Displacement 0.001216 0.001200 NO Predicted change in Energy=-4.953132D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 -1.627069 0.458187 2 17 0 0.000000 1.627069 0.458187 3 13 0 -1.622936 0.000000 0.457996 4 13 0 1.622936 0.000000 0.457996 5 17 0 -2.630663 0.000000 2.293384 6 17 0 2.630663 0.000000 2.293384 7 35 0 -2.751137 0.000000 -1.517134 8 35 0 2.751137 0.000000 -1.517134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.254139 0.000000 3 Al 2.298103 2.298103 0.000000 4 Al 2.298103 2.298103 3.245873 0.000000 5 Cl 3.596622 3.596622 2.093839 4.632684 0.000000 6 Cl 3.596622 3.596622 4.632684 2.093839 5.261327 7 Br 3.757393 3.757393 2.274637 4.799339 3.812422 8 Br 3.757393 3.757393 4.799339 2.274637 6.594226 6 7 8 6 Cl 0.000000 7 Br 6.594226 0.000000 8 Br 3.812422 5.502274 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.627069 0.000000 0.462688 2 17 0 1.627069 0.000000 0.462688 3 13 0 0.000000 1.622936 0.462496 4 13 0 0.000000 -1.622936 0.462496 5 17 0 0.000000 2.630663 2.297884 6 17 0 0.000000 -2.630663 2.297884 7 35 0 0.000000 2.751137 -1.512634 8 35 0 0.000000 -2.751137 -1.512634 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5371380 0.2519453 0.1961508 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.7444450791 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.50D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ej311\3rdyearlab\miniproject\ECJ_al2cl4br2_isomer3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=37734152. 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) = -2352.41626580 A.U. after 7 cycles NFock= 7 Conv=0.20D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 -0.000002276 -0.000031549 2 17 0.000000000 0.000002276 -0.000031549 3 13 0.000001368 0.000000000 0.000024439 4 13 -0.000001368 0.000000000 0.000024439 5 17 0.000004682 0.000000000 0.000002699 6 17 -0.000004682 0.000000000 0.000002699 7 35 -0.000009621 0.000000000 0.000004412 8 35 0.000009621 0.000000000 0.000004412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000031549 RMS 0.000012045 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021896 RMS 0.000011682 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 6 7 8 9 10 11 12 13 DE= -5.58D-07 DEPred=-4.95D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 3.52D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05340 0.06891 0.08882 0.12383 0.14093 Eigenvalues --- 0.14747 0.16073 0.17088 0.17491 0.18101 Eigenvalues --- 0.18101 0.18141 0.18141 0.20142 0.20369 Eigenvalues --- 2.53438 2.59368 2.84096 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.48776903D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.26932 -0.39085 0.18901 -0.05632 -0.01116 Iteration 1 RMS(Cart)= 0.00030161 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000019 ClnCor: largest displacement from symmetrization is 2.02D-12 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34279 0.00000 -0.00005 -0.00001 -0.00006 4.34273 R2 4.34279 0.00000 -0.00005 -0.00001 -0.00006 4.34273 R3 4.34279 0.00000 -0.00005 -0.00001 -0.00006 4.34273 R4 4.34279 0.00000 -0.00005 -0.00001 -0.00006 4.34273 R5 3.95678 0.00000 -0.00002 0.00002 0.00000 3.95678 R6 4.29844 0.00000 0.00002 0.00000 0.00002 4.29846 R7 3.95678 0.00000 -0.00002 0.00002 0.00000 3.95678 R8 4.29844 0.00000 0.00002 0.00000 0.00002 4.29846 A1 1.56825 0.00000 -0.00006 0.00000 -0.00006 1.56820 A2 1.56825 0.00000 -0.00006 0.00000 -0.00006 1.56820 A3 1.57334 0.00000 0.00006 0.00000 0.00006 1.57340 A4 1.91751 0.00000 -0.00002 0.00000 -0.00002 1.91749 A5 1.92874 0.00000 -0.00002 0.00001 -0.00002 1.92872 A6 1.91751 0.00000 -0.00002 0.00000 -0.00002 1.91749 A7 1.92874 0.00000 -0.00002 0.00001 -0.00002 1.92872 A8 2.12050 -0.00001 0.00003 0.00000 0.00003 2.12053 A9 1.57334 0.00000 0.00006 0.00000 0.00006 1.57340 A10 1.91751 0.00000 -0.00002 0.00000 -0.00002 1.91749 A11 1.92874 0.00000 -0.00002 0.00001 -0.00002 1.92872 A12 1.91751 0.00000 -0.00002 0.00000 -0.00002 1.91749 A13 1.92874 0.00000 -0.00002 0.00001 -0.00002 1.92872 A14 2.12050 -0.00001 0.00003 0.00000 0.00003 2.12053 D1 -0.00017 0.00002 0.00006 0.00020 0.00026 0.00009 D2 -1.94162 0.00002 0.00006 0.00020 0.00026 -1.94136 D3 1.95503 0.00002 0.00006 0.00020 0.00026 1.95529 D4 0.00017 -0.00002 -0.00006 -0.00020 -0.00026 -0.00009 D5 1.94162 -0.00002 -0.00006 -0.00020 -0.00026 1.94136 D6 -1.95503 -0.00002 -0.00006 -0.00020 -0.00026 -1.95529 D7 0.00017 -0.00002 -0.00006 -0.00020 -0.00026 -0.00009 D8 1.94162 -0.00002 -0.00006 -0.00020 -0.00026 1.94136 D9 -1.95503 -0.00002 -0.00006 -0.00020 -0.00026 -1.95529 D10 -0.00017 0.00002 0.00006 0.00020 0.00026 0.00009 D11 -1.94162 0.00002 0.00006 0.00020 0.00026 -1.94136 D12 1.95503 0.00002 0.00006 0.00020 0.00026 1.95529 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000824 0.001800 YES RMS Displacement 0.000302 0.001200 YES Predicted change in Energy=-2.381734D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.2981 -DE/DX = 0.0 ! ! R2 R(1,4) 2.2981 -DE/DX = 0.0 ! ! R3 R(2,3) 2.2981 -DE/DX = 0.0 ! ! R4 R(2,4) 2.2981 -DE/DX = 0.0 ! ! R5 R(3,5) 2.0938 -DE/DX = 0.0 ! ! R6 R(3,7) 2.2746 -DE/DX = 0.0 ! ! R7 R(4,6) 2.0938 -DE/DX = 0.0 ! ! R8 R(4,8) 2.2746 -DE/DX = 0.0 ! ! A1 A(3,1,4) 89.8543 -DE/DX = 0.0 ! ! A2 A(3,2,4) 89.8543 -DE/DX = 0.0 ! ! A3 A(1,3,2) 90.1457 -DE/DX = 0.0 ! ! A4 A(1,3,5) 109.8654 -DE/DX = 0.0 ! ! A5 A(1,3,7) 110.5084 -DE/DX = 0.0 ! ! A6 A(2,3,5) 109.8654 -DE/DX = 0.0 ! ! A7 A(2,3,7) 110.5084 -DE/DX = 0.0 ! ! A8 A(5,3,7) 121.4957 -DE/DX = 0.0 ! ! A9 A(1,4,2) 90.1457 -DE/DX = 0.0 ! ! A10 A(1,4,6) 109.8654 -DE/DX = 0.0 ! ! A11 A(1,4,8) 110.5084 -DE/DX = 0.0 ! ! A12 A(2,4,6) 109.8654 -DE/DX = 0.0 ! ! A13 A(2,4,8) 110.5084 -DE/DX = 0.0 ! ! A14 A(6,4,8) 121.4957 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) -0.0096 -DE/DX = 0.0 ! ! D2 D(4,1,3,5) -111.2469 -DE/DX = 0.0 ! ! D3 D(4,1,3,7) 112.0151 -DE/DX = 0.0 ! ! D4 D(3,1,4,2) 0.0096 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 111.2469 -DE/DX = 0.0 ! ! D6 D(3,1,4,8) -112.0151 -DE/DX = 0.0 ! ! D7 D(4,2,3,1) 0.0096 -DE/DX = 0.0 ! ! D8 D(4,2,3,5) 111.2469 -DE/DX = 0.0 ! ! D9 D(4,2,3,7) -112.0151 -DE/DX = 0.0 ! ! D10 D(3,2,4,1) -0.0096 -DE/DX = 0.0 ! ! D11 D(3,2,4,6) -111.2469 -DE/DX = 0.0 ! ! D12 D(3,2,4,8) 112.0151 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 -1.627069 0.458187 2 17 0 0.000000 1.627069 0.458187 3 13 0 -1.622936 0.000000 0.457996 4 13 0 1.622936 0.000000 0.457996 5 17 0 -2.630663 0.000000 2.293384 6 17 0 2.630663 0.000000 2.293384 7 35 0 -2.751137 0.000000 -1.517134 8 35 0 2.751137 0.000000 -1.517134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.254139 0.000000 3 Al 2.298103 2.298103 0.000000 4 Al 2.298103 2.298103 3.245873 0.000000 5 Cl 3.596622 3.596622 2.093839 4.632684 0.000000 6 Cl 3.596622 3.596622 4.632684 2.093839 5.261327 7 Br 3.757393 3.757393 2.274637 4.799339 3.812422 8 Br 3.757393 3.757393 4.799339 2.274637 6.594226 6 7 8 6 Cl 0.000000 7 Br 6.594226 0.000000 8 Br 3.812422 5.502274 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -1.627069 0.000000 0.462688 2 17 0 1.627069 0.000000 0.462688 3 13 0 0.000000 1.622936 0.462496 4 13 0 0.000000 -1.622936 0.462496 5 17 0 0.000000 2.630663 2.297884 6 17 0 0.000000 -2.630663 2.297884 7 35 0 0.000000 2.751137 -1.512634 8 35 0 0.000000 -2.751137 -1.512634 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5371380 0.2519453 0.1961508 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (B1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.59182-101.59180-101.53729-101.53728 -56.16348 Alpha occ. eigenvalues -- -56.16346 -9.52754 -9.52749 -9.47104 -9.47102 Alpha occ. eigenvalues -- -7.28552 -7.28550 -7.28463 -7.28463 -7.28121 Alpha occ. eigenvalues -- -7.28118 -7.23066 -7.23066 -7.22600 -7.22599 Alpha occ. eigenvalues -- -7.22578 -7.22578 -4.25132 -4.25130 -2.80530 Alpha occ. eigenvalues -- -2.80530 -2.80451 -2.80448 -2.80280 -2.80280 Alpha occ. eigenvalues -- -0.91066 -0.88775 -0.83723 -0.83567 -0.78013 Alpha occ. eigenvalues -- -0.77940 -0.51124 -0.50844 -0.46393 -0.43573 Alpha occ. eigenvalues -- -0.42593 -0.41232 -0.41197 -0.40142 -0.38673 Alpha occ. eigenvalues -- -0.37253 -0.35491 -0.35258 -0.35065 -0.34944 Alpha occ. eigenvalues -- -0.32288 -0.32277 -0.31968 -0.31905 Alpha virt. eigenvalues -- -0.06380 -0.04769 -0.03208 0.01411 0.01943 Alpha virt. eigenvalues -- 0.02803 0.03044 0.05132 0.08363 0.11548 Alpha virt. eigenvalues -- 0.13395 0.14619 0.14931 0.17136 0.18195 Alpha virt. eigenvalues -- 0.19682 0.27898 0.32846 0.33010 0.33485 Alpha virt. eigenvalues -- 0.33663 0.34859 0.37535 0.37716 0.37826 Alpha virt. eigenvalues -- 0.40940 0.43194 0.43771 0.47873 0.47931 Alpha virt. eigenvalues -- 0.50551 0.51308 0.52098 0.53691 0.54150 Alpha virt. eigenvalues -- 0.54378 0.55274 0.55302 0.58690 0.61790 Alpha virt. eigenvalues -- 0.61979 0.63146 0.64126 0.65071 0.65100 Alpha virt. eigenvalues -- 0.66653 0.69239 0.73929 0.79883 0.80721 Alpha virt. eigenvalues -- 0.81575 0.84436 0.84528 0.85538 0.85675 Alpha virt. eigenvalues -- 0.85751 0.86047 0.89710 0.95228 0.95315 Alpha virt. eigenvalues -- 0.97373 0.97520 1.05781 1.06505 1.09204 Alpha virt. eigenvalues -- 1.14468 1.25505 1.25831 19.16201 19.51567 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.884114 -0.050100 0.199070 0.199070 -0.018398 -0.018398 2 Cl -0.050100 16.884114 0.199070 0.199070 -0.018398 -0.018398 3 Al 0.199070 0.199070 11.289962 -0.043782 0.420136 -0.004531 4 Al 0.199070 0.199070 -0.043782 11.289962 -0.004531 0.420136 5 Cl -0.018398 -0.018398 0.420136 -0.004531 16.823445 0.000022 6 Cl -0.018398 -0.018398 -0.004531 0.420136 0.000022 16.823445 7 Br -0.018078 -0.018078 0.449268 -0.002275 -0.017297 -0.000003 8 Br -0.018078 -0.018078 -0.002275 0.449268 -0.000003 -0.017297 7 8 1 Cl -0.018078 -0.018078 2 Cl -0.018078 -0.018078 3 Al 0.449268 -0.002275 4 Al -0.002275 0.449268 5 Cl -0.017297 -0.000003 6 Cl -0.000003 -0.017297 7 Br 6.755365 0.000004 8 Br 0.000004 6.755365 Mulliken charges: 1 1 Cl -0.159201 2 Cl -0.159201 3 Al 0.493084 4 Al 0.493084 5 Cl -0.184977 6 Cl -0.184977 7 Br -0.148906 8 Br -0.148906 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.159201 2 Cl -0.159201 3 Al 0.493084 4 Al 0.493084 5 Cl -0.184977 6 Cl -0.184977 7 Br -0.148906 8 Br -0.148906 Electronic spatial extent (au): = 2834.5052 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1871 Tot= 0.1871 Quadrupole moment (field-independent basis, Debye-Ang): XX= -102.9070 YY= -116.8634 ZZ= -114.4949 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5147 YY= -5.4416 ZZ= -3.0731 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -115.3415 XYY= 0.0000 XXY= 0.0000 XXZ= -32.7957 XZZ= 0.0000 YZZ= 0.0000 YYZ= -38.0374 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -521.2829 YYYY= -3095.6648 ZZZZ= -1429.0254 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -572.4267 XXZZ= -330.6503 YYZZ= -767.7755 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.257444450791D+02 E-N=-7.234915158274D+03 KE= 2.329923316244D+03 Symmetry A1 KE= 1.052371202212D+03 Symmetry A2 KE= 1.119188939192D+02 Symmetry B1 KE= 4.820991086485D+02 Symmetry B2 KE= 6.835341114649D+02 1|1| IMPERIAL COLLEGE-CHWS-281|FOpt|RB3LYP|Gen|Al2Br2Cl4|EJ311|29-Jan- 2014|0||# opt b3lyp/gen geom=connectivity gfinput pseudo=read||Al2Cl4B r2 Isomer 3||0,1|Cl,0.,-1.6270694026,0.4581874319|Cl,0.,1.6270694026,0 .4581874319|Al,-1.6229363309,0.,0.4579958336|Al,1.6229363309,0.,0.4579 958336|Cl,-2.6306634512,0.,2.2933837667|Cl,2.6306634512,0.,2.293383766 7|Br,-2.7511371214,0.,-1.5171338522|Br,2.7511371214,0.,-1.5171338522|| Version=EM64W-G09RevD.01|State=1-A1|HF=-2352.4162658|RMSD=1.956e-009|R MSF=1.204e-005|Dipole=0.,0.,0.073617|Quadrupole=-4.0457131,6.3304954,- 2.2847823,0.,0.,0.|PG=C02V [SGV(Al2Br2Cl2),SGV'(Cl2)]||@ I FIND THAT THE THREE TRULY GREAT TIMES FOR THINKING THOUGHTS ARE WHEN I AM STANDING IN THE SHOWER, SITTING ON THE JOHN, OR WALKING. -- COLIN FLETCHER Job cpu time: 0 days 0 hours 1 minutes 59.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 29 17:43:14 2014.