Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3800. 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 12-Dec-2014 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\za511\3rdyearlab\MINI PROJECT\12-12-14\STRUCTURE 3\ZA_ STRCUTURE3_OPTI_PPp.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt b3lyp/gen geom=connectivity gfinput integral=grid=ultrafine pseu do=read ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=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=-5,75=-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=4/3(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=-5,75=-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=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ----------------------- ZA STRCUTURE 3 OPTI PPP ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl -0.21586 0.47562 1.16623 Cl -0.21638 0.47539 -1.70854 Cl 2.04512 1.19384 -0.27134 Cl 2.7632 3.45489 -1.70889 Al 0.50187 1.19384 -0.27134 Al 2.04506 2.73703 -0.27134 Br 0.50183 2.73703 -0.27161 Br 3.01987 3.71271 1.68056 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.76 estimate D2E/DX2 ! ! R2 R(2,5) 1.76 estimate D2E/DX2 ! ! R3 R(3,5) 1.5432 estimate D2E/DX2 ! ! R4 R(3,6) 1.5432 estimate D2E/DX2 ! ! R5 R(4,6) 1.76 estimate D2E/DX2 ! ! R6 R(5,7) 1.5432 estimate D2E/DX2 ! ! R7 R(6,7) 1.5432 estimate D2E/DX2 ! ! R8 R(6,8) 2.39 estimate D2E/DX2 ! ! A1 A(5,3,6) 89.9977 estimate D2E/DX2 ! ! A2 A(1,5,2) 109.5109 estimate D2E/DX2 ! ! A3 A(1,5,3) 114.0671 estimate D2E/DX2 ! ! A4 A(1,5,7) 114.0925 estimate D2E/DX2 ! ! A5 A(2,5,3) 114.0856 estimate D2E/DX2 ! ! A6 A(2,5,7) 114.0826 estimate D2E/DX2 ! ! A7 A(3,5,7) 90.0016 estimate D2E/DX2 ! ! A8 A(3,6,4) 114.0706 estimate D2E/DX2 ! ! A9 A(3,6,7) 90.0022 estimate D2E/DX2 ! ! A10 A(3,6,8) 114.093 estimate D2E/DX2 ! ! A11 A(4,6,7) 114.0724 estimate D2E/DX2 ! ! A12 A(4,6,8) 109.5196 estimate D2E/DX2 ! ! A13 A(7,6,8) 114.0802 estimate D2E/DX2 ! ! A14 A(5,7,6) 89.9985 estimate D2E/DX2 ! ! D1 D(6,3,5,1) -116.547 estimate D2E/DX2 ! ! D2 D(6,3,5,2) 116.5601 estimate D2E/DX2 ! ! D3 D(6,3,5,7) 0.01 estimate D2E/DX2 ! ! D4 D(5,3,6,4) -116.5456 estimate D2E/DX2 ! ! D5 D(5,3,6,7) -0.01 estimate D2E/DX2 ! ! D6 D(5,3,6,8) 116.5393 estimate D2E/DX2 ! ! D7 D(1,5,7,6) 116.5243 estimate D2E/DX2 ! ! D8 D(2,5,7,6) -116.5628 estimate D2E/DX2 ! ! D9 D(3,5,7,6) -0.01 estimate D2E/DX2 ! ! D10 D(3,6,7,5) 0.01 estimate D2E/DX2 ! ! D11 D(4,6,7,5) 116.544 estimate D2E/DX2 ! ! D12 D(8,6,7,5) -116.5508 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 -0.215864 0.475619 1.166234 2 17 0 -0.216382 0.475393 -1.708537 3 17 0 2.045122 1.193839 -0.271337 4 17 0 2.763198 3.454894 -1.708887 5 13 0 0.501875 1.193839 -0.271337 6 13 0 2.045061 2.737029 -0.271337 7 35 0 0.501832 2.737026 -0.271607 8 35 0 3.019872 3.712713 1.680555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 2.874771 0.000000 3 Cl 2.773897 2.774186 0.000000 4 Cl 5.100707 4.213707 2.773905 0.000000 5 Al 1.760000 1.760000 1.543247 3.506066 0.000000 6 Al 3.506047 3.506375 1.543190 1.760000 2.182397 7 Br 2.774245 2.774091 2.182469 2.773966 1.543187 8 Br 4.605789 5.695571 3.332379 3.408910 4.061394 6 7 8 6 Al 0.000000 7 Br 1.543229 0.000000 8 Br 2.390000 3.332181 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.828488 -1.965209 0.109890 2 17 0 2.865654 0.714910 0.184423 3 17 0 0.363614 0.112281 1.220155 4 17 0 -1.063748 2.236056 0.149284 5 13 0 1.399999 -0.258404 0.138439 6 13 0 -0.635214 0.529272 0.120202 7 35 0 0.401258 0.158842 -0.961493 8 35 0 -2.625268 -0.792783 0.057318 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9770582 0.4222875 0.3468327 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 17 No pseudopotential on this center. 2 17 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 13 No pseudopotential on this center. 6 13 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 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.1398310000D+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 **** 6 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 **** 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 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 1038.0656111263 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 712 LenP2D= 4542. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 9.80D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2350.56122125 A.U. after 12 cycles NFock= 12 Conv=0.72D-08 -V/T= 2.0045 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.57259-101.52114-101.51344-101.50840 -56.08693 Alpha occ. eigenvalues -- -56.05897 -9.56298 -9.46618 -9.45872 -9.45375 Alpha occ. eigenvalues -- -7.31655 -7.31579 -7.30992 -7.22406 -7.22049 Alpha occ. eigenvalues -- -7.22037 -7.21650 -7.21316 -7.21285 -7.21151 Alpha occ. eigenvalues -- -7.20820 -7.20787 -4.27689 -4.26213 -2.83836 Alpha occ. eigenvalues -- -2.82790 -2.82110 -2.81132 -2.80914 -2.79574 Alpha occ. eigenvalues -- -1.14837 -0.95300 -0.88920 -0.87069 -0.85154 Alpha occ. eigenvalues -- -0.73257 -0.61862 -0.61598 -0.60632 -0.56104 Alpha occ. eigenvalues -- -0.48091 -0.45217 -0.42445 -0.40726 -0.39426 Alpha occ. eigenvalues -- -0.38628 -0.38154 -0.37057 -0.36257 -0.34055 Alpha occ. eigenvalues -- -0.32942 -0.31968 -0.27980 -0.27619 Alpha virt. eigenvalues -- 0.01833 0.02742 0.04369 0.05289 0.06040 Alpha virt. eigenvalues -- 0.06832 0.07702 0.10322 0.11032 0.11792 Alpha virt. eigenvalues -- 0.12177 0.16137 0.20955 0.21749 0.22743 Alpha virt. eigenvalues -- 0.23829 0.25575 0.26850 0.28942 0.29638 Alpha virt. eigenvalues -- 0.29840 0.30935 0.32315 0.33552 0.37216 Alpha virt. eigenvalues -- 0.43050 0.45977 0.48116 0.48578 0.49951 Alpha virt. eigenvalues -- 0.52937 0.53741 0.55170 0.56466 0.58952 Alpha virt. eigenvalues -- 0.60035 0.62578 0.63738 0.64553 0.66334 Alpha virt. eigenvalues -- 0.66848 0.68683 0.75530 0.77601 0.79546 Alpha virt. eigenvalues -- 0.80246 0.82944 0.84161 0.85810 0.87650 Alpha virt. eigenvalues -- 0.90491 0.93684 0.94126 0.96117 1.03552 Alpha virt. eigenvalues -- 1.04975 1.07532 1.10739 1.17871 1.21393 Alpha virt. eigenvalues -- 1.24873 1.29487 1.31612 1.45225 1.49645 Alpha virt. eigenvalues -- 1.55011 1.63635 1.75933 19.43657 20.55724 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.621445 -0.079430 -0.063556 -0.000648 0.516872 0.010329 2 Cl -0.079430 16.619834 -0.059598 0.000032 0.522396 0.000153 3 Cl -0.063556 -0.059598 16.060095 -0.063796 0.346403 0.305737 4 Cl -0.000648 0.000032 -0.063796 16.581831 0.007259 0.507728 5 Al 0.516872 0.522396 0.346403 0.007259 13.099092 -0.654107 6 Al 0.010329 0.000153 0.305737 0.507728 -0.654107 12.990054 7 Br -0.083106 -0.079467 -0.335884 -0.083291 0.409185 0.402265 8 Br -0.000209 -0.000222 -0.027650 -0.040549 -0.003655 0.432373 7 8 1 Cl -0.083106 -0.000209 2 Cl -0.079467 -0.000222 3 Cl -0.335884 -0.027650 4 Cl -0.083291 -0.040549 5 Al 0.409185 -0.003655 6 Al 0.402265 0.432373 7 Br 5.383711 -0.037330 8 Br -0.037330 6.947465 Mulliken charges: 1 1 Cl 0.078301 2 Cl 0.076301 3 Cl 0.838249 4 Cl 0.091434 5 Al -1.243447 6 Al -0.994532 7 Br 1.423916 8 Br -0.270222 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.078301 2 Cl 0.076301 3 Cl 0.838249 4 Cl 0.091434 5 Al -1.243447 6 Al -0.994532 7 Br 1.423916 8 Br -0.270222 Electronic spatial extent (au): = 2021.5563 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 2.5030 Y= 1.3905 Z= 0.0989 Tot= 2.8650 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.8829 YY= -105.8110 ZZ= -94.4433 XY= -0.9692 XZ= -0.1072 YZ= -0.0809 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.1705 YY= -0.0986 ZZ= 11.2691 XY= -0.9692 XZ= -0.1072 YZ= -0.0809 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -52.0252 YYY= -16.1422 ZZZ= -27.2671 XYY= -21.4045 XXY= 0.0137 XXZ= -12.6171 XZZ= -17.6507 YZZ= -4.8386 YYZ= -11.4694 XYZ= -0.1190 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2018.1025 YYYY= -923.4939 ZZZZ= -298.1168 XXXY= 54.8196 XXXZ= -18.7286 YYYX= 74.2947 YYYZ= -6.7651 ZZZX= -15.8771 ZZZY= -6.1099 XXYY= -485.6822 XXZZ= -367.8398 YYZZ= -202.0189 XXYZ= -1.8996 YYXZ= -6.0327 ZZXY= 20.4907 N-N= 1.038065611126D+03 E-N=-7.663952819423D+03 KE= 2.339972573135D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 712 LenP2D= 4542. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.111197430 -0.119640597 0.231700161 2 17 -0.110464389 -0.118324139 -0.232487055 3 17 0.842058125 -0.824112834 0.010185914 4 17 0.122791057 0.113827624 -0.215284641 5 13 -0.512226991 -0.785222463 0.003577962 6 13 0.881672786 0.605340212 0.189508892 7 35 -1.110900738 1.132819071 0.013868974 8 35 -0.001732419 -0.004686874 -0.001070208 ------------------------------------------------------------------- Cartesian Forces: Max 1.132819071 RMS 0.508248021 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.050786463 RMS 0.331510287 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 0.10827 0.15851 0.18584 0.18656 Eigenvalues --- 0.18699 0.18762 0.19465 0.19724 0.20233 Eigenvalues --- 0.25000 0.87115 0.87115 0.87115 1.16685 Eigenvalues --- 1.20890 2.55632 2.61261 RFO step: Lambda=-1.27912161D+00 EMin= 8.88201650D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.442 Iteration 1 RMS(Cart)= 0.05288205 RMS(Int)= 0.00065722 Iteration 2 RMS(Cart)= 0.00080971 RMS(Int)= 0.00041229 Iteration 3 RMS(Cart)= 0.00000033 RMS(Int)= 0.00041229 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32592 0.28342 0.00000 0.05822 0.05822 3.38414 R2 3.32592 0.28323 0.00000 0.05818 0.05818 3.38410 R3 2.91631 0.81025 0.00000 0.08783 0.08733 3.00364 R4 2.91621 0.79652 0.00000 0.08609 0.08559 3.00179 R5 3.32592 0.27237 0.00000 0.05595 0.05595 3.38187 R6 2.91620 1.05079 0.00000 0.17674 0.17724 3.09344 R7 2.91628 1.03454 0.00000 0.17364 0.17412 3.09040 R8 4.51645 -0.00349 0.00000 -0.00113 -0.00113 4.51532 A1 1.57076 0.01478 0.00000 0.01070 0.00918 1.57993 A2 1.91132 0.00356 0.00000 0.00079 0.00076 1.91208 A3 1.99085 -0.02393 0.00000 -0.00709 -0.00711 1.98374 A4 1.99129 -0.00979 0.00000 -0.00281 -0.00281 1.98848 A5 1.99117 -0.01977 0.00000 -0.00591 -0.00594 1.98523 A6 1.99112 -0.00657 0.00000 -0.00192 -0.00189 1.98922 A7 1.57082 0.06213 0.00000 0.01872 0.01872 1.58954 A8 1.99091 -0.01177 0.00000 -0.00313 -0.00321 1.98770 A9 1.57083 0.07240 0.00000 0.02038 0.02035 1.59118 A10 1.99130 -0.02860 0.00000 -0.00822 -0.00820 1.98310 A11 1.99094 0.00327 0.00000 0.00144 0.00143 1.99237 A12 1.91148 -0.00455 0.00000 -0.00169 -0.00173 1.90975 A13 1.99107 -0.02184 0.00000 -0.00617 -0.00615 1.98492 A14 1.57077 -0.14932 0.00000 -0.04981 -0.04825 1.52253 D1 -2.03413 -0.02029 0.00000 -0.00628 -0.00626 -2.04039 D2 2.03436 0.01374 0.00000 0.00423 0.00417 2.03853 D3 0.00017 -0.00555 0.00000 -0.00166 -0.00170 -0.00153 D4 -2.03410 -0.03163 0.00000 -0.00943 -0.00939 -2.04350 D5 -0.00017 0.00555 0.00000 0.00166 0.00170 0.00153 D6 2.03399 0.01093 0.00000 0.00312 0.00309 2.03708 D7 2.03373 0.00768 0.00000 0.00247 0.00246 2.03619 D8 -2.03440 -0.00192 0.00000 -0.00065 -0.00067 -2.03507 D9 -0.00017 0.00556 0.00000 0.00167 0.00166 0.00149 D10 0.00017 -0.00556 0.00000 -0.00167 -0.00166 -0.00149 D11 2.03408 0.01816 0.00000 0.00533 0.00538 2.03946 D12 -2.03420 -0.00488 0.00000 -0.00129 -0.00125 -2.03544 Item Value Threshold Converged? Maximum Force 1.050786 0.000450 NO RMS Force 0.331510 0.000300 NO Maximum Displacement 0.130339 0.001800 NO RMS Displacement 0.052469 0.001200 NO Predicted change in Energy=-4.978846D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.241203 0.425622 1.193024 2 17 0 -0.238761 0.424171 -1.732829 3 17 0 2.065242 1.178250 -0.267045 4 17 0 2.821086 3.486356 -1.726339 5 13 0 0.475810 1.169503 -0.269688 6 13 0 2.071017 2.766718 -0.269559 7 35 0 0.436118 2.805998 -0.269854 8 35 0 3.055405 3.723733 1.686036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 2.925854 0.000000 3 Cl 2.831596 2.832947 0.000000 4 Cl 5.221914 4.328935 2.833407 0.000000 5 Al 1.790808 1.790786 1.589458 3.604158 0.000000 6 Al 3.600866 3.600522 1.588481 1.789607 2.257383 7 Br 2.874886 2.875563 2.302958 2.876161 1.636976 8 Br 4.689160 5.781632 3.357742 3.428638 4.123500 6 7 8 6 Al 0.000000 7 Br 1.635370 0.000000 8 Br 2.389403 3.395350 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 1.902927 -1.981557 0.131240 2 17 0 2.913786 0.762413 0.228266 3 17 0 0.356322 0.106950 1.255557 4 17 0 -1.149457 2.255008 0.184728 5 13 0 1.439942 -0.251729 0.149441 6 13 0 -0.677758 0.529674 0.126286 7 35 0 0.404686 0.171199 -1.045996 8 35 0 -2.642093 -0.829517 0.069399 --------------------------------------------------------------------- Rotational constants (GHZ): 0.9227079 0.4035433 0.3352695 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 1011.8491196081 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 706 LenP2D= 4497. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.08D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\za511\3rdyearlab\MINI PROJECT\12-12-14\STRUCTURE 3\ZA_STRCUTURE3_OPTI_PPp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999971 -0.001689 0.000399 -0.007355 Ang= -0.87 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. 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) = -2351.05234326 A.U. after 13 cycles NFock= 13 Conv=0.46D-08 -V/T= 2.0055 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 706 LenP2D= 4497. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.091961604 -0.100133142 0.196089923 2 17 -0.090996376 -0.099450747 -0.196976485 3 17 0.680369638 -0.665566575 0.010292542 4 17 0.103686342 0.094622384 -0.182201235 5 13 -0.411808591 -0.535040562 0.002031448 6 13 0.620097021 0.491219024 0.163318519 7 35 -0.806466803 0.819156682 0.009554782 8 35 -0.002919628 -0.004807065 -0.002109494 ------------------------------------------------------------------- Cartesian Forces: Max 0.819156682 RMS 0.382027297 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.759401584 RMS 0.251777467 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= -4.91D-01 DEPred=-4.98D-01 R= 9.86D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0092D-01 Trust test= 9.86D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.07440315 RMS(Int)= 0.03506143 Iteration 2 RMS(Cart)= 0.03434405 RMS(Int)= 0.00225054 Iteration 3 RMS(Cart)= 0.00053319 RMS(Int)= 0.00222919 Iteration 4 RMS(Cart)= 0.00000050 RMS(Int)= 0.00222919 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.38414 0.23858 0.11644 0.00000 0.11644 3.50057 R2 3.38410 0.23864 0.11636 0.00000 0.11636 3.50045 R3 3.00364 0.65259 0.17465 0.00000 0.17214 3.17578 R4 3.00179 0.64189 0.17117 0.00000 0.16865 3.17044 R5 3.38187 0.22982 0.11190 0.00000 0.11190 3.49376 R6 3.09344 0.75940 0.35447 0.00000 0.35681 3.45024 R7 3.09040 0.74975 0.34824 0.00000 0.35054 3.44095 R8 4.51532 -0.00486 -0.00226 0.00000 -0.00226 4.51306 A1 1.57993 -0.01864 0.01835 0.00000 0.01014 1.59007 A2 1.91208 0.00554 0.00151 0.00000 0.00129 1.91337 A3 1.98374 -0.01665 -0.01421 0.00000 -0.01426 1.96948 A4 1.98848 -0.00858 -0.00563 0.00000 -0.00557 1.98290 A5 1.98523 -0.01370 -0.01188 0.00000 -0.01202 1.97321 A6 1.98922 -0.00587 -0.00379 0.00000 -0.00359 1.98563 A7 1.58954 0.04201 0.03744 0.00000 0.03722 1.62676 A8 1.98770 -0.00688 -0.00642 0.00000 -0.00683 1.98086 A9 1.59118 0.04852 0.04070 0.00000 0.04033 1.63151 A10 1.98310 -0.02060 -0.01639 0.00000 -0.01623 1.96687 A11 1.99237 0.00209 0.00287 0.00000 0.00285 1.99523 A12 1.90975 -0.00197 -0.00345 0.00000 -0.00368 1.90607 A13 1.98492 -0.01603 -0.01231 0.00000 -0.01216 1.97276 A14 1.52253 -0.07191 -0.09649 0.00000 -0.08771 1.43481 D1 -2.04039 -0.01181 -0.01252 0.00000 -0.01233 -2.05271 D2 2.03853 0.00678 0.00834 0.00000 0.00800 2.04653 D3 -0.00153 -0.00442 -0.00340 0.00000 -0.00362 -0.00515 D4 -2.04350 -0.02085 -0.01878 0.00000 -0.01856 -2.06205 D5 0.00153 0.00443 0.00341 0.00000 0.00364 0.00517 D6 2.03708 0.00576 0.00617 0.00000 0.00594 2.04302 D7 2.03619 0.00476 0.00492 0.00000 0.00485 2.04104 D8 -2.03507 -0.00024 -0.00133 0.00000 -0.00138 -2.03645 D9 0.00149 0.00426 0.00332 0.00000 0.00330 0.00479 D10 -0.00149 -0.00427 -0.00332 0.00000 -0.00331 -0.00480 D11 2.03946 0.01343 0.01077 0.00000 0.01104 2.05050 D12 -2.03544 -0.00167 -0.00250 0.00000 -0.00225 -2.03770 Item Value Threshold Converged? Maximum Force 0.759402 0.000450 NO RMS Force 0.251777 0.000300 NO Maximum Displacement 0.262576 0.001800 NO RMS Displacement 0.102187 0.001200 NO Predicted change in Energy=-5.656456D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.288195 0.330166 1.246763 2 17 0 -0.281505 0.327565 -1.781096 3 17 0 2.108390 1.143510 -0.259099 4 17 0 2.932355 3.545888 -1.761017 5 13 0 0.427973 1.123371 -0.266313 6 13 0 2.120655 2.821174 -0.266338 7 35 0 0.303997 2.944948 -0.265379 8 35 0 3.121043 3.743731 1.696225 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.027868 0.000000 3 Cl 2.944956 2.948532 0.000000 4 Cl 5.455232 4.548286 2.950610 0.000000 5 Al 1.852423 1.852359 1.680553 3.791392 0.000000 6 Al 3.781158 3.779279 1.677724 1.848820 2.397437 7 Br 3.078043 3.080731 2.549716 3.083233 1.825791 8 Br 4.845342 5.944686 3.407331 3.468035 4.239159 6 7 8 6 Al 0.000000 7 Br 1.820870 0.000000 8 Br 2.388209 3.524443 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.040896 -2.015062 0.170514 2 17 0 3.004243 0.851819 0.315210 3 17 0 0.342488 0.092342 1.331130 4 17 0 -1.310941 2.288081 0.258285 5 13 0 1.514031 -0.239145 0.172743 6 13 0 -0.757122 0.528046 0.141266 7 35 0 0.411746 0.198387 -1.215438 8 35 0 -2.672988 -0.896895 0.090881 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8242754 0.3697295 0.3147376 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 964.5861704041 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4416. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.31D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\za511\3rdyearlab\MINI PROJECT\12-12-14\STRUCTURE 3\ZA_STRCUTURE3_OPTI_PPp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999906 -0.004046 0.000806 -0.013039 Ang= -1.57 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. 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) = -2351.69432572 A.U. after 13 cycles NFock= 13 Conv=0.29D-08 -V/T= 2.0069 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 703 LenP2D= 4416. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.061086141 -0.067854070 0.137048220 2 17 -0.059999621 -0.067719763 -0.137945948 3 17 0.444986413 -0.435704499 0.008696074 4 17 0.071670808 0.063635762 -0.127822786 5 13 -0.280822838 -0.233955095 0.000270697 6 13 0.296088141 0.336937247 0.119240835 7 35 -0.405798204 0.409955125 0.004673682 8 35 -0.005038557 -0.005294708 -0.004160774 ------------------------------------------------------------------- Cartesian Forces: Max 0.444986413 RMS 0.218862827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.429516312 RMS 0.147145386 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 1.199 exceeds DXMaxT= 0.505 scaled by 0.841 Quartic linear search produced a step of 1.68278. Iteration 1 RMS(Cart)= 0.08978267 RMS(Int)= 0.09603467 Iteration 2 RMS(Cart)= 0.05283683 RMS(Int)= 0.04095690 Iteration 3 RMS(Cart)= 0.03744852 RMS(Int)= 0.00537307 Iteration 4 RMS(Cart)= 0.00043555 RMS(Int)= 0.00536743 Iteration 5 RMS(Cart)= 0.00000056 RMS(Int)= 0.00536743 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.50057 0.16461 0.19594 0.00000 0.19594 3.69651 R2 3.50045 0.16488 0.19580 0.00000 0.19580 3.69625 R3 3.17578 0.42952 0.28968 0.00000 0.28441 3.46020 R4 3.17044 0.42368 0.28379 0.00000 0.27851 3.44895 R5 3.49376 0.15975 0.18830 0.00000 0.18830 3.68206 R6 3.45024 0.38246 0.60043 0.00000 0.60497 4.05521 R7 3.44095 0.37908 0.58989 0.00000 0.59436 4.03531 R8 4.51306 -0.00758 -0.00380 0.00000 -0.00380 4.50926 A1 1.59007 -0.03729 0.01706 0.00000 -0.00252 1.58755 A2 1.91337 0.00849 0.00217 0.00000 0.00152 1.91489 A3 1.96948 -0.00632 -0.02400 0.00000 -0.02404 1.94544 A4 1.98290 -0.00598 -0.00938 0.00000 -0.00907 1.97384 A5 1.97321 -0.00508 -0.02022 0.00000 -0.02043 1.95278 A6 1.98563 -0.00442 -0.00605 0.00000 -0.00545 1.98018 A7 1.62676 0.01251 0.06264 0.00000 0.06152 1.68829 A8 1.98086 -0.00032 -0.01150 0.00000 -0.01258 1.96828 A9 1.63151 0.01490 0.06786 0.00000 0.06639 1.69790 A10 1.96687 -0.00934 -0.02732 0.00000 -0.02678 1.94009 A11 1.99523 0.00066 0.00480 0.00000 0.00476 1.99999 A12 1.90607 0.00240 -0.00619 0.00000 -0.00685 1.89923 A13 1.97276 -0.00775 -0.02047 0.00000 -0.01989 1.95287 A14 1.43481 0.00985 -0.14760 0.00000 -0.12549 1.30932 D1 -2.05271 -0.00029 -0.02074 0.00000 -0.02003 -2.07275 D2 2.04653 -0.00252 0.01346 0.00000 0.01242 2.05895 D3 -0.00515 -0.00247 -0.00610 0.00000 -0.00661 -0.01177 D4 -2.06205 -0.00602 -0.03123 0.00000 -0.03052 -2.09257 D5 0.00517 0.00248 0.00612 0.00000 0.00667 0.01184 D6 2.04302 -0.00136 0.00999 0.00000 0.00919 2.05221 D7 2.04104 0.00006 0.00816 0.00000 0.00794 2.04899 D8 -2.03645 0.00287 -0.00232 0.00000 -0.00235 -2.03880 D9 0.00479 0.00241 0.00556 0.00000 0.00562 0.01041 D10 -0.00480 -0.00242 -0.00558 0.00000 -0.00566 -0.01046 D11 2.05050 0.00550 0.01857 0.00000 0.01925 2.06975 D12 -2.03770 0.00270 -0.00379 0.00000 -0.00307 -2.04077 Item Value Threshold Converged? Maximum Force 0.429516 0.000450 NO RMS Force 0.147145 0.000300 NO Maximum Displacement 0.445410 0.001800 NO RMS Displacement 0.165265 0.001200 NO Predicted change in Energy=-2.629806D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.358522 0.181301 1.337315 2 17 0 -0.348280 0.179573 -1.861672 3 17 0 2.189310 1.075195 -0.246997 4 17 0 3.108101 3.637638 -1.818745 5 13 0 0.358440 1.052770 -0.260454 6 13 0 2.197649 2.900220 -0.261891 7 35 0 0.080762 3.180648 -0.254884 8 35 0 3.217254 3.773006 1.711075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.199004 0.000000 3 Cl 3.130581 3.138260 0.000000 4 Cl 5.824470 4.889440 3.143356 0.000000 5 Al 1.956108 1.955972 1.831057 4.082946 0.000000 6 Al 4.060048 4.054993 1.825105 1.948462 2.606868 7 Br 3.424055 3.431078 2.979760 3.437918 2.145927 8 Br 5.081950 6.195992 3.488395 3.534100 4.411284 6 7 8 6 Al 0.000000 7 Br 2.135392 0.000000 8 Br 2.386199 3.748796 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.247212 -2.075172 0.219995 2 17 0 3.141831 0.986480 0.464065 3 17 0 0.320547 0.051438 1.471404 4 17 0 -1.558859 2.330187 0.396311 5 13 0 1.623593 -0.221143 0.214209 6 13 0 -0.875709 0.518917 0.174699 7 35 0 0.424015 0.258031 -1.499385 8 35 0 -2.717870 -0.996629 0.115500 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6857673 0.3219629 0.2862614 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 897.3390718327 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4333. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.88D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\za511\3rdyearlab\MINI PROJECT\12-12-14\STRUCTURE 3\ZA_STRCUTURE3_OPTI_PPp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999783 -0.010153 0.001496 -0.018146 Ang= -2.39 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. 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) = -2352.18936253 A.U. after 12 cycles NFock= 12 Conv=0.99D-08 -V/T= 2.0084 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4333. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.025905286 -0.028556691 0.065464204 2 17 -0.025068734 -0.028391658 -0.066167449 3 17 0.212537687 -0.209836914 0.004604281 4 17 0.031804803 0.027814267 -0.062693919 5 13 -0.164116232 -0.046599089 -0.000168045 6 13 0.077451641 0.193273962 0.065789543 7 35 -0.098489000 0.098693875 0.000686726 8 35 -0.008214877 -0.006397752 -0.007515341 ------------------------------------------------------------------- Cartesian Forces: Max 0.212537687 RMS 0.091950827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.213980378 RMS 0.062143306 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 2.016 exceeds DXMaxT= 0.505 scaled by 0.500 Quartic linear search produced a step of 1.00094. Iteration 1 RMS(Cart)= 0.08770226 RMS(Int)= 0.09765963 Iteration 2 RMS(Cart)= 0.04911433 RMS(Int)= 0.04415468 Iteration 3 RMS(Cart)= 0.03836248 RMS(Int)= 0.00496962 Iteration 4 RMS(Cart)= 0.00038888 RMS(Int)= 0.00496543 Iteration 5 RMS(Cart)= 0.00000036 RMS(Int)= 0.00496543 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.69651 0.07569 0.19612 0.00000 0.19612 3.89263 R2 3.69625 0.07590 0.19598 0.00000 0.19598 3.89223 R3 3.46020 0.21398 0.28468 0.00000 0.28042 3.74061 R4 3.44895 0.21325 0.27877 0.00000 0.27454 3.72349 R5 3.68206 0.07548 0.18847 0.00000 0.18847 3.87053 R6 4.05521 0.09917 0.60554 0.00000 0.60896 4.66417 R7 4.03531 0.09858 0.59492 0.00000 0.59831 4.63362 R8 4.50926 -0.01206 -0.00380 0.00000 -0.00380 4.50546 A1 1.58755 -0.01840 -0.00252 0.00000 -0.02043 1.56712 A2 1.91489 0.01142 0.00152 0.00000 0.00074 1.91564 A3 1.94544 0.00251 -0.02406 0.00000 -0.02412 1.92132 A4 1.97384 -0.00301 -0.00907 0.00000 -0.00862 1.96522 A5 1.95278 0.00212 -0.02045 0.00000 -0.02061 1.93216 A6 1.98018 -0.00322 -0.00546 0.00000 -0.00481 1.97537 A7 1.68829 -0.01247 0.06158 0.00000 0.06013 1.74842 A8 1.96828 0.00437 -0.01259 0.00000 -0.01385 1.95443 A9 1.69790 -0.01265 0.06645 0.00000 0.06468 1.76258 A10 1.94009 0.00045 -0.02681 0.00000 -0.02620 1.91389 A11 1.99999 -0.00078 0.00477 0.00000 0.00460 2.00459 A12 1.89923 0.00784 -0.00685 0.00000 -0.00764 1.89159 A13 1.95287 -0.00115 -0.01991 0.00000 -0.01915 1.93371 A14 1.30932 0.04351 -0.12561 0.00000 -0.10457 1.20476 D1 -2.07275 0.00869 -0.02005 0.00000 -0.01910 -2.09185 D2 2.05895 -0.00959 0.01243 0.00000 0.01125 2.07020 D3 -0.01177 -0.00018 -0.00662 0.00000 -0.00711 -0.01887 D4 -2.09257 0.00646 -0.03055 0.00000 -0.02974 -2.12231 D5 0.01184 0.00018 0.00668 0.00000 0.00721 0.01905 D6 2.05221 -0.00728 0.00920 0.00000 0.00818 2.06040 D7 2.04899 -0.00445 0.00795 0.00000 0.00775 2.05674 D8 -2.03880 0.00601 -0.00236 0.00000 -0.00235 -2.04115 D9 0.01041 0.00043 0.00562 0.00000 0.00583 0.01624 D10 -0.01046 -0.00043 -0.00566 0.00000 -0.00591 -0.01636 D11 2.06975 -0.00316 0.01927 0.00000 0.02005 2.08979 D12 -2.04077 0.00593 -0.00308 0.00000 -0.00231 -2.04308 Item Value Threshold Converged? Maximum Force 0.213980 0.000450 NO RMS Force 0.062143 0.000300 NO Maximum Displacement 0.449002 0.001800 NO RMS Displacement 0.159087 0.001200 NO Predicted change in Energy=-1.597069D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.420491 0.044554 1.427434 2 17 0 -0.409044 0.046020 -1.942102 3 17 0 2.279594 0.996085 -0.235640 4 17 0 3.272484 3.720791 -1.875387 5 13 0 0.300246 0.990268 -0.254621 6 13 0 2.266778 2.966297 -0.258474 7 35 0 -0.143150 3.418250 -0.241021 8 35 0 3.298296 3.798085 1.723557 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.369556 0.000000 3 Cl 3.310844 3.323162 0.000000 4 Cl 6.169394 5.202119 3.331460 0.000000 5 Al 2.059890 2.059682 1.979447 4.349350 0.000000 6 Al 4.312806 4.303794 1.970386 2.048198 2.787822 7 Br 3.773922 3.786332 3.425873 3.798585 2.468174 8 Br 5.292076 6.423349 3.567549 3.599867 4.559093 6 7 8 6 Al 0.000000 7 Br 2.452004 0.000000 8 Br 2.384187 3.980879 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.429019 -2.143771 0.221157 2 17 0 3.264188 1.094344 0.634693 3 17 0 0.298986 -0.033080 1.624593 4 17 0 -1.784230 2.348426 0.581873 5 13 0 1.716993 -0.211151 0.255009 6 13 0 -0.978381 0.500073 0.222273 7 35 0 0.436860 0.363704 -1.775430 8 35 0 -2.755069 -1.085893 0.110743 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5751634 0.2831613 0.2633243 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 841.5807592061 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 697 LenP2D= 4223. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 2.87D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\za511\3rdyearlab\MINI PROJECT\12-12-14\STRUCTURE 3\ZA_STRCUTURE3_OPTI_PPp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999678 -0.020523 0.001897 -0.014771 Ang= -2.91 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. 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) = -2352.34377252 A.U. after 12 cycles NFock= 12 Conv=0.90D-08 -V/T= 2.0092 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 697 LenP2D= 4223. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.004794872 -0.002415412 0.018547239 2 17 -0.004278921 -0.002077255 -0.019027326 3 17 0.090550682 -0.091701686 0.001102468 4 17 0.004446771 0.005696977 -0.020537728 5 13 -0.103145029 -0.012630725 0.000458280 6 13 0.023286290 0.116420013 0.031233055 7 35 0.005026954 -0.005984183 -0.001256661 8 35 -0.011091876 -0.007307729 -0.010519327 ------------------------------------------------------------------- Cartesian Forces: Max 0.116420013 RMS 0.042847171 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.101885971 RMS 0.027259951 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. Linear search step of 0.895 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 0.88751. Iteration 1 RMS(Cart)= 0.08222962 RMS(Int)= 0.08128069 Iteration 2 RMS(Cart)= 0.04357627 RMS(Int)= 0.03042306 Iteration 3 RMS(Cart)= 0.02529248 RMS(Int)= 0.00298878 Iteration 4 RMS(Cart)= 0.00014683 RMS(Int)= 0.00298790 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00298790 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89263 0.01793 0.17406 0.00000 0.17406 4.06669 R2 3.89223 0.01801 0.17394 0.00000 0.17394 4.06617 R3 3.74061 0.10005 0.24887 0.00000 0.24659 3.98721 R4 3.72349 0.10189 0.24366 0.00000 0.24143 3.96492 R5 3.87053 0.02050 0.16727 0.00000 0.16727 4.03781 R6 4.66417 0.00457 0.54046 0.00000 0.54218 5.20635 R7 4.63362 0.00468 0.53101 0.00000 0.53274 5.16636 R8 4.50546 -0.01609 -0.00337 0.00000 -0.00337 4.50209 A1 1.56712 0.00386 -0.01813 0.00000 -0.02877 1.53835 A2 1.91564 0.01276 0.00066 0.00000 0.00005 1.91568 A3 1.92132 0.00598 -0.02140 0.00000 -0.02148 1.89984 A4 1.96522 -0.00186 -0.00765 0.00000 -0.00727 1.95795 A5 1.93216 0.00472 -0.01830 0.00000 -0.01841 1.91375 A6 1.97537 -0.00323 -0.00427 0.00000 -0.00384 1.97153 A7 1.74842 -0.02063 0.05337 0.00000 0.05231 1.80073 A8 1.95443 0.00550 -0.01229 0.00000 -0.01333 1.94110 A9 1.76258 -0.02170 0.05741 0.00000 0.05617 1.81875 A10 1.91389 0.00473 -0.02325 0.00000 -0.02282 1.89106 A11 2.00459 -0.00187 0.00408 0.00000 0.00382 2.00841 A12 1.89159 0.01155 -0.00678 0.00000 -0.00740 1.88419 A13 1.93371 0.00023 -0.01700 0.00000 -0.01639 1.91732 A14 1.20476 0.03850 -0.09280 0.00000 -0.07995 1.12481 D1 -2.09185 0.01148 -0.01695 0.00000 -0.01616 -2.10800 D2 2.07020 -0.01166 0.00999 0.00000 0.00912 2.07932 D3 -0.01887 0.00114 -0.00631 0.00000 -0.00662 -0.02550 D4 -2.12231 0.01148 -0.02639 0.00000 -0.02580 -2.14811 D5 0.01905 -0.00116 0.00640 0.00000 0.00676 0.02581 D6 2.06040 -0.00985 0.00726 0.00000 0.00644 2.06683 D7 2.05674 -0.00614 0.00688 0.00000 0.00680 2.06354 D8 -2.04115 0.00703 -0.00208 0.00000 -0.00208 -2.04323 D9 0.01624 -0.00079 0.00518 0.00000 0.00544 0.02168 D10 -0.01636 0.00082 -0.00524 0.00000 -0.00554 -0.02190 D11 2.08979 -0.00765 0.01779 0.00000 0.01842 2.10821 D12 -2.04308 0.00656 -0.00205 0.00000 -0.00153 -2.04461 Item Value Threshold Converged? Maximum Force 0.101886 0.000450 NO RMS Force 0.027260 0.000300 NO Maximum Displacement 0.400914 0.001800 NO RMS Displacement 0.137167 0.001200 NO Predicted change in Energy=-2.612494D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.469549 -0.068074 1.506825 2 17 0 -0.458042 -0.062599 -2.013392 3 17 0 2.366403 0.918261 -0.225784 4 17 0 3.410375 3.788239 -1.924612 5 13 0 0.256724 0.941305 -0.249529 6 13 0 2.321577 3.015706 -0.256301 7 35 0 -0.342173 3.630405 -0.226258 8 35 0 3.359399 3.817109 1.732798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.520240 0.000000 3 Cl 3.466614 3.483550 0.000000 4 Cl 6.457532 5.459074 3.494662 0.000000 5 Al 2.151998 2.151726 2.109939 4.566887 0.000000 6 Al 4.517598 4.504399 2.098146 2.136715 2.926911 7 Br 4.086385 4.104333 3.833028 4.122006 2.755082 8 Br 5.459537 6.607490 3.636675 3.657880 4.671880 6 7 8 6 Al 0.000000 7 Br 2.733920 0.000000 8 Br 2.382402 4.192182 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.573931 -2.217734 0.059738 2 17 0 3.361373 1.115797 0.871890 3 17 0 0.279189 -0.247284 1.753522 4 17 0 -1.969443 2.291548 0.910524 5 13 0 1.787775 -0.226458 0.278538 6 13 0 -1.057789 0.458497 0.298676 7 35 0 0.449147 0.617026 -1.976919 8 35 0 -2.782166 -1.160913 0.016055 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4956010 0.2548774 0.2461142 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 799.3790833004 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4147. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 4.22D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\za511\3rdyearlab\MINI PROJECT\12-12-14\STRUCTURE 3\ZA_STRCUTURE3_OPTI_PPp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998493 -0.053717 0.002526 -0.010976 Ang= -6.29 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. 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) = -2352.36045619 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4147. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.006389707 0.013032271 -0.008714786 2 17 0.006714111 0.013379184 0.008430396 3 17 0.030441691 -0.033474985 -0.001098984 4 17 -0.012315840 -0.006494079 0.003770705 5 13 -0.070566373 -0.020920523 0.000985485 6 13 0.020713824 0.075478189 0.011248774 7 35 0.031847343 -0.033257544 -0.001990312 8 35 -0.013224463 -0.007742512 -0.012631278 ------------------------------------------------------------------- Cartesian Forces: Max 0.075478189 RMS 0.026636275 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.045635960 RMS 0.016461270 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 ITU= 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08357 0.09098 0.10718 0.14547 0.18046 Eigenvalues --- 0.18995 0.19528 0.20375 0.20407 0.20464 Eigenvalues --- 0.20817 0.25317 0.87115 0.87115 0.92918 Eigenvalues --- 1.20138 2.31630 2.66116 RFO step: Lambda=-1.99723499D-02 EMin= 8.35671082D-02 Quartic linear search produced a step of -0.27811. Iteration 1 RMS(Cart)= 0.07047913 RMS(Int)= 0.00274631 Iteration 2 RMS(Cart)= 0.00284316 RMS(Int)= 0.00111665 Iteration 3 RMS(Cart)= 0.00000222 RMS(Int)= 0.00111664 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00111664 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.06669 -0.01538 -0.04841 -0.00533 -0.05374 4.01294 R2 4.06617 -0.01538 -0.04837 -0.00531 -0.05369 4.01249 R3 3.98721 0.04271 -0.06858 0.02577 -0.04278 3.94443 R4 3.96492 0.04564 -0.06715 0.02671 -0.04029 3.92463 R5 4.03781 -0.01157 -0.04652 -0.00150 -0.04802 3.98978 R6 5.20635 -0.02069 -0.15079 -0.00491 -0.15584 5.05051 R7 5.16636 -0.02026 -0.14816 -0.00446 -0.15263 5.01373 R8 4.50209 -0.01891 0.00094 -0.16681 -0.16587 4.33621 A1 1.53835 0.01599 0.00800 0.09760 0.10680 1.64515 A2 1.91568 0.01314 -0.00001 0.06867 0.06743 1.98312 A3 1.89984 0.00720 0.00597 0.02570 0.02958 1.92942 A4 1.95795 -0.00172 0.00202 -0.01300 -0.01139 1.94656 A5 1.91375 0.00553 0.00512 0.01724 0.01986 1.93362 A6 1.97153 -0.00355 0.00107 -0.02097 -0.02070 1.95083 A7 1.80073 -0.02196 -0.01455 -0.08415 -0.09958 1.70115 A8 1.94110 0.00563 0.00371 0.01552 0.01618 1.95729 A9 1.81875 -0.02335 -0.01562 -0.08611 -0.10248 1.71628 A10 1.89106 0.00666 0.00635 0.02307 0.02776 1.91882 A11 2.00841 -0.00262 -0.00106 -0.01913 -0.02160 1.98680 A12 1.88419 0.01376 0.00206 0.07034 0.07126 1.95545 A13 1.91732 -0.00050 0.00456 -0.00601 -0.00185 1.91547 A14 1.12481 0.02939 0.02223 0.07301 0.09560 1.22041 D1 -2.10800 0.01190 0.00449 0.05552 0.06095 -2.04705 D2 2.07932 -0.01186 -0.00254 -0.05434 -0.05756 2.02176 D3 -0.02550 0.00175 0.00184 0.00834 0.00976 -0.01574 D4 -2.14811 0.01324 0.00717 0.06146 0.06894 -2.07917 D5 0.02581 -0.00179 -0.00188 -0.00850 -0.00992 0.01589 D6 2.06683 -0.01104 -0.00179 -0.04807 -0.05063 2.01620 D7 2.06354 -0.00644 -0.00189 -0.03200 -0.03266 2.03088 D8 -2.04323 0.00704 0.00058 0.03328 0.03235 -2.01088 D9 0.02168 -0.00145 -0.00151 -0.00762 -0.00859 0.01308 D10 -0.02190 0.00149 0.00154 0.00774 0.00872 -0.01318 D11 2.10821 -0.00960 -0.00512 -0.04530 -0.04855 2.05966 D12 -2.04461 0.00626 0.00043 0.02894 0.02849 -2.01612 Item Value Threshold Converged? Maximum Force 0.045636 0.000450 NO RMS Force 0.016461 0.000300 NO Maximum Displacement 0.216484 0.001800 NO RMS Displacement 0.070417 0.001200 NO Predicted change in Energy=-1.199197D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.491975 -0.043787 1.524094 2 17 0 -0.465275 -0.023932 -2.029876 3 17 0 2.317636 0.974375 -0.221553 4 17 0 3.378344 3.802618 -1.939793 5 13 0 0.232327 0.885638 -0.242558 6 13 0 2.383870 3.050090 -0.236171 7 35 0 -0.227614 3.518321 -0.225028 8 35 0 3.317402 3.817027 1.714631 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.554126 0.000000 3 Cl 3.460904 3.465724 0.000000 4 Cl 6.463181 5.424390 3.475113 0.000000 5 Al 2.123559 2.123317 2.087302 4.613762 0.000000 6 Al 4.576144 4.559015 2.076824 2.111303 3.051890 7 Br 3.977176 3.982652 3.598607 4.003021 2.672615 8 Br 5.427112 6.563760 3.581762 3.654961 4.684156 6 7 8 6 Al 0.000000 7 Br 2.653152 0.000000 8 Br 2.294625 4.051993 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.585310 -2.190035 0.244420 2 17 0 3.336843 1.257089 0.673776 3 17 0 0.284763 -0.039976 1.680590 4 17 0 -1.969654 2.380300 0.614629 5 13 0 1.840642 -0.202063 0.298635 6 13 0 -1.134951 0.474669 0.254845 7 35 0 0.421327 0.373699 -1.891552 8 35 0 -2.741540 -1.158536 0.125171 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5254034 0.2643537 0.2477661 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 805.6650861678 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4157. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 4.63D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\za511\3rdyearlab\MINI PROJECT\12-12-14\STRUCTURE 3\ZA_STRCUTURE3_OPTI_PPp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998441 0.055644 -0.001960 -0.003837 Ang= 6.40 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. 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) = -2352.37823067 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4157. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.004045235 0.007193139 -0.004357641 2 17 0.004047416 0.007271064 0.004235516 3 17 0.041352950 -0.045451481 -0.000900796 4 17 -0.006455314 -0.003704219 -0.000376769 5 13 -0.067280271 -0.007168572 0.000075493 6 13 0.004514252 0.069111115 0.002473629 7 35 0.023731873 -0.025428945 -0.001557562 8 35 -0.003956141 -0.001822101 0.000408131 ------------------------------------------------------------------- Cartesian Forces: Max 0.069111115 RMS 0.024680291 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.053168437 RMS 0.014711184 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= -1.78D-02 DEPred=-1.20D-02 R= 1.48D+00 TightC=F SS= 1.41D+00 RLast= 4.01D-01 DXNew= 8.4853D-01 1.2019D+00 Trust test= 1.48D+00 RLast= 4.01D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06447 0.09709 0.10698 0.13994 0.15353 Eigenvalues --- 0.18983 0.19537 0.19656 0.19723 0.19896 Eigenvalues --- 0.20060 0.24121 0.87078 0.87115 0.91864 Eigenvalues --- 1.22037 2.10402 2.68952 RFO step: Lambda=-7.77860698D-03 EMin= 6.44709630D-02 Quartic linear search produced a step of 0.75057. Iteration 1 RMS(Cart)= 0.07565276 RMS(Int)= 0.00437722 Iteration 2 RMS(Cart)= 0.00350394 RMS(Int)= 0.00268869 Iteration 3 RMS(Cart)= 0.00000218 RMS(Int)= 0.00268869 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00268869 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.01294 -0.00815 -0.04034 0.00614 -0.03420 3.97875 R2 4.01249 -0.00801 -0.04030 0.00640 -0.03389 3.97860 R3 3.94443 0.04927 -0.03211 0.04903 0.01650 3.96093 R4 3.92463 0.05317 -0.03024 0.05069 0.02031 3.94494 R5 3.98978 -0.00406 -0.03604 0.01171 -0.02433 3.96545 R6 5.05051 -0.01634 -0.11697 0.03924 -0.07768 4.97283 R7 5.01373 -0.01521 -0.11456 0.04021 -0.07394 4.93979 R8 4.33621 -0.00187 -0.12450 0.08237 -0.04213 4.29408 A1 1.64515 0.00218 0.08016 0.04031 0.12127 1.76641 A2 1.98312 0.00840 0.05061 0.04239 0.09036 2.07347 A3 1.92942 0.00282 0.02220 0.00354 0.02073 1.95015 A4 1.94656 -0.00099 -0.00855 -0.00742 -0.01718 1.92938 A5 1.93362 0.00170 0.01491 -0.00079 0.00861 1.94223 A6 1.95083 -0.00252 -0.01554 -0.01359 -0.03072 1.92011 A7 1.70115 -0.01230 -0.07474 -0.03581 -0.11276 1.58839 A8 1.95729 0.00114 0.01215 -0.00955 -0.00517 1.95212 A9 1.71628 -0.01384 -0.07692 -0.03717 -0.11604 1.60023 A10 1.91882 0.00329 0.02084 0.00925 0.02628 1.94510 A11 1.98680 -0.00272 -0.01621 -0.02119 -0.04127 1.94554 A12 1.95545 0.00949 0.05349 0.05116 0.10219 2.05765 A13 1.91547 0.00002 -0.00139 -0.00319 -0.00534 1.91013 A14 1.22041 0.02400 0.07175 0.03285 0.10774 1.32814 D1 -2.04705 0.00745 0.04575 0.03160 0.07856 -1.96849 D2 2.02176 -0.00696 -0.04320 -0.02593 -0.07004 1.95172 D3 -0.01574 0.00133 0.00732 0.00717 0.01312 -0.00262 D4 -2.07917 0.00900 0.05174 0.04166 0.09258 -1.98659 D5 0.01589 -0.00136 -0.00744 -0.00725 -0.01325 0.00264 D6 2.01620 -0.00671 -0.03800 -0.02511 -0.06447 1.95174 D7 2.03088 -0.00432 -0.02452 -0.02251 -0.04413 1.98675 D8 -2.01088 0.00417 0.02428 0.01762 0.03858 -1.97230 D9 0.01308 -0.00101 -0.00645 -0.00609 -0.01097 0.00211 D10 -0.01318 0.00104 0.00654 0.00615 0.01105 -0.00212 D11 2.05966 -0.00684 -0.03644 -0.03540 -0.06672 1.99294 D12 -2.01612 0.00378 0.02138 0.01412 0.03354 -1.98258 Item Value Threshold Converged? Maximum Force 0.053168 0.000450 NO RMS Force 0.014711 0.000300 NO Maximum Displacement 0.189079 0.001800 NO RMS Displacement 0.075291 0.001200 NO Predicted change in Energy=-9.047530D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.524242 -0.031674 1.554378 2 17 0 -0.480780 0.006625 -2.069634 3 17 0 2.273716 1.021511 -0.222447 4 17 0 3.337723 3.809132 -1.988474 5 13 0 0.188848 0.806216 -0.240731 6 13 0 2.466948 3.100108 -0.215785 7 35 0 -0.127558 3.418613 -0.230232 8 35 0 3.310058 3.849820 1.756671 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.624475 0.000000 3 Cl 3.477768 3.468334 0.000000 4 Cl 6.497565 5.389491 3.467246 0.000000 5 Al 2.105463 2.105382 2.096034 4.689085 0.000000 6 Al 4.678541 4.657842 2.087570 2.098426 3.233001 7 Br 3.904698 3.892278 3.392974 3.905393 2.631509 8 Br 5.459741 6.616737 3.604199 3.745468 4.795320 6 7 8 6 Al 0.000000 7 Br 2.614023 0.000000 8 Br 2.272330 3.993861 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.579738 -2.226038 0.277353 2 17 0 3.354323 1.303661 0.556740 3 17 0 0.298960 0.039659 1.603829 4 17 0 -1.907183 2.468964 0.484363 5 13 0 1.927193 -0.224526 0.310608 6 13 0 -1.223275 0.498875 0.251101 7 35 0 0.410758 0.287262 -1.778251 8 35 0 -2.773334 -1.159626 0.150221 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5417244 0.2682437 0.2425800 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 804.4031685663 Hartrees. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4143. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.52D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\za511\3rdyearlab\MINI PROJECT\12-12-14\STRUCTURE 3\ZA_STRCUTURE3_OPTI_PPp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999790 0.020073 -0.001940 0.003641 Ang= 2.35 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. 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) = -2352.38903498 A.U. after 11 cycles NFock= 11 Conv=0.25D-08 -V/T= 2.0095 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4143. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.002244449 0.002461401 -0.002514789 2 17 0.001930226 0.002149253 0.002443941 3 17 0.044535819 -0.048172291 -0.000211090 4 17 -0.001710633 -0.001507595 -0.000455031 5 13 -0.054991256 0.004891188 -0.000598296 6 13 -0.006556860 0.056058763 -0.000356830 7 35 0.014309225 -0.015804689 -0.000584182 8 35 0.000239028 -0.000076030 0.002276278 ------------------------------------------------------------------- Cartesian Forces: Max 0.056058763 RMS 0.021443093 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.049806154 RMS 0.012499641 Search for a local minimum. Step number 8 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.08D-02 DEPred=-9.05D-03 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 3.54D-01 DXNew= 1.4270D+00 1.0631D+00 Trust test= 1.19D+00 RLast= 3.54D-01 DXMaxT set to 1.06D+00 ITU= 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08022 0.08881 0.10672 0.11244 0.16289 Eigenvalues --- 0.18581 0.18694 0.18807 0.18998 0.20032 Eigenvalues --- 0.20519 0.24756 0.86931 0.87115 0.90827 Eigenvalues --- 1.24152 1.72786 2.72133 RFO step: Lambda=-4.29816226D-03 EMin= 8.02248043D-02 Quartic linear search produced a step of 0.44128. Iteration 1 RMS(Cart)= 0.03848159 RMS(Int)= 0.00167967 Iteration 2 RMS(Cart)= 0.00106537 RMS(Int)= 0.00131340 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00131340 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00131340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97875 -0.00388 -0.01509 0.01060 -0.00449 3.97426 R2 3.97860 -0.00355 -0.01496 0.01107 -0.00388 3.97471 R3 3.96093 0.04632 0.00728 0.05434 0.06147 4.02240 R4 3.94494 0.04981 0.00896 0.05555 0.06451 4.00945 R5 3.96545 -0.00083 -0.01074 0.01459 0.00385 3.96930 R6 4.97283 -0.01163 -0.03428 0.05614 0.02183 4.99466 R7 4.93979 -0.01037 -0.03263 0.05661 0.02414 4.96393 R8 4.29408 0.00204 -0.01859 -0.00115 -0.01974 4.27434 A1 1.76641 -0.01259 0.05351 -0.00539 0.04879 1.81520 A2 2.07347 0.00269 0.03987 0.01886 0.05777 2.13125 A3 1.95015 -0.00099 0.00915 -0.00829 -0.00152 1.94863 A4 1.92938 -0.00051 -0.00758 -0.00526 -0.01377 1.91561 A5 1.94223 -0.00099 0.00380 -0.00761 -0.00616 1.93607 A6 1.92011 -0.00071 -0.01356 -0.00518 -0.01956 1.90055 A7 1.58839 -0.00034 -0.04976 0.00271 -0.04815 1.54024 A8 1.95212 -0.00155 -0.00228 -0.01328 -0.01936 1.93276 A9 1.60023 -0.00149 -0.05121 0.00221 -0.04997 1.55026 A10 1.94510 -0.00032 0.01160 -0.00441 0.00555 1.95065 A11 1.94554 -0.00137 -0.01821 -0.01124 -0.03172 1.91381 A12 2.05765 0.00307 0.04510 0.02142 0.06568 2.12332 A13 1.91013 0.00054 -0.00236 0.00002 -0.00281 1.90732 A14 1.32814 0.01441 0.04754 0.00049 0.04932 1.37747 D1 -1.96849 0.00131 0.03467 0.00848 0.04309 -1.92540 D2 1.95172 -0.00067 -0.03091 -0.00343 -0.03436 1.91736 D3 -0.00262 0.00042 0.00579 0.00238 0.00741 0.00479 D4 -1.98659 0.00208 0.04085 0.01173 0.05135 -1.93525 D5 0.00264 -0.00043 -0.00585 -0.00240 -0.00746 -0.00482 D6 1.95174 -0.00055 -0.02845 -0.00225 -0.03094 1.92080 D7 1.98675 -0.00162 -0.01947 -0.01074 -0.02870 1.95805 D8 -1.97230 0.00101 0.01703 0.00610 0.02161 -1.95068 D9 0.00211 -0.00031 -0.00484 -0.00192 -0.00594 -0.00383 D10 -0.00212 0.00032 0.00488 0.00193 0.00596 0.00384 D11 1.99294 -0.00233 -0.02944 -0.01399 -0.04063 1.95231 D12 -1.98258 0.00116 0.01480 0.00579 0.01964 -1.96294 Item Value Threshold Converged? Maximum Force 0.049806 0.000450 NO RMS Force 0.012500 0.000300 NO Maximum Displacement 0.094139 0.001800 NO RMS Displacement 0.038432 0.001200 NO Predicted change in Energy=-3.383217D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.541741 -0.028674 1.578550 2 17 0 -0.487047 0.018270 -2.101739 3 17 0 2.268782 1.029098 -0.221093 4 17 0 3.314903 3.809145 -2.022983 5 13 0 0.157511 0.759128 -0.241722 6 13 0 2.516764 3.136161 -0.200344 7 35 0 -0.097545 3.389842 -0.233362 8 35 0 3.313087 3.867380 1.786438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.680995 0.000000 3 Cl 3.500948 3.486144 0.000000 4 Cl 6.524845 5.369521 3.474168 0.000000 5 Al 2.103087 2.103328 2.128562 4.737575 0.000000 6 Al 4.747115 4.728576 2.121708 2.100463 3.349339 7 Br 3.894430 3.874280 3.342570 3.875998 2.643063 8 Br 5.484720 6.661425 3.629958 3.809866 4.871583 6 7 8 6 Al 0.000000 7 Br 2.626796 0.000000 8 Br 2.261882 3.992498 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.571497 -2.264448 0.271900 2 17 0 3.371236 1.319729 0.524514 3 17 0 0.303361 0.053311 1.591062 4 17 0 -1.862040 2.519400 0.451199 5 13 0 1.982267 -0.246102 0.317327 6 13 0 -1.279819 0.510830 0.254701 7 35 0 0.409435 0.272012 -1.742658 8 35 0 -2.799742 -1.161078 0.151406 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5399794 0.2676343 0.2386526 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 799.2828935860 Hartrees. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4120. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.19D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\za511\3rdyearlab\MINI PROJECT\12-12-14\STRUCTURE 3\ZA_STRCUTURE3_OPTI_PPp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.003695 -0.000656 0.003163 Ang= 0.56 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. 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) = -2352.39384574 A.U. after 10 cycles NFock= 10 Conv=0.83D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4120. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.001758697 0.001034505 -0.003496021 2 17 0.001326973 0.000557228 0.003537104 3 17 0.037904371 -0.041035818 0.000226089 4 17 -0.000359775 -0.000936336 0.001811291 5 13 -0.041741150 0.010958037 -0.000886222 6 13 -0.012707832 0.041708108 -0.004224557 7 35 0.011839496 -0.013165754 0.000066545 8 35 0.001979221 0.000880031 0.002965772 ------------------------------------------------------------------- Cartesian Forces: Max 0.041741150 RMS 0.017398609 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039347320 RMS 0.010237597 Search for a local minimum. Step number 9 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -4.81D-03 DEPred=-3.38D-03 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 1.97D-01 DXNew= 1.7879D+00 5.9163D-01 Trust test= 1.42D+00 RLast= 1.97D-01 DXMaxT set to 1.06D+00 ITU= 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08110 0.08610 0.10659 0.10776 0.16812 Eigenvalues --- 0.18137 0.18298 0.18382 0.18626 0.20445 Eigenvalues --- 0.20784 0.26246 0.85066 0.87115 0.88441 Eigenvalues --- 1.21811 1.25772 2.73574 RFO step: Lambda=-2.60894674D-03 EMin= 8.10984987D-02 Quartic linear search produced a step of 0.94055. Iteration 1 RMS(Cart)= 0.03417763 RMS(Int)= 0.00119696 Iteration 2 RMS(Cart)= 0.00085401 RMS(Int)= 0.00083084 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00083084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97426 -0.00400 -0.00422 -0.00686 -0.01108 3.96318 R2 3.97471 -0.00373 -0.00365 -0.00655 -0.01020 3.96452 R3 4.02240 0.03639 0.05782 0.02201 0.07971 4.10211 R4 4.00945 0.03935 0.06068 0.02348 0.08415 4.09359 R5 3.96930 -0.00201 0.00362 -0.00387 -0.00025 3.96905 R6 4.99466 -0.01138 0.02054 -0.00542 0.01510 5.00976 R7 4.96393 -0.01017 0.02270 -0.00404 0.01877 4.98270 R8 4.27434 0.00359 -0.01857 0.02380 0.00523 4.27957 A1 1.81520 -0.01682 0.04589 -0.02761 0.01869 1.83389 A2 2.13125 -0.00047 0.05434 0.00026 0.05433 2.18558 A3 1.94863 -0.00177 -0.00143 -0.00855 -0.01125 1.93738 A4 1.91561 -0.00014 -0.01295 -0.00121 -0.01504 1.90057 A5 1.93607 -0.00118 -0.00579 -0.00508 -0.01191 1.92415 A6 1.90055 0.00048 -0.01839 0.00263 -0.01626 1.88429 A7 1.54024 0.00472 -0.04529 0.01749 -0.02852 1.51172 A8 1.93276 -0.00135 -0.01820 -0.00778 -0.02825 1.90451 A9 1.55026 0.00382 -0.04700 0.01698 -0.03063 1.51963 A10 1.95065 -0.00128 0.00522 -0.00622 -0.00162 1.94903 A11 1.91381 0.00000 -0.02984 -0.00212 -0.03366 1.88015 A12 2.12332 -0.00046 0.06177 0.00091 0.06252 2.18585 A13 1.90732 0.00059 -0.00264 0.00313 0.00007 1.90739 A14 1.37747 0.00827 0.04639 -0.00687 0.04038 1.41785 D1 -1.92540 -0.00166 0.04053 -0.00489 0.03506 -1.89034 D2 1.91736 0.00220 -0.03232 0.00924 -0.02282 1.89454 D3 0.00479 -0.00007 0.00697 0.00002 0.00644 0.01123 D4 -1.93525 -0.00129 0.04829 -0.00354 0.04335 -1.89190 D5 -0.00482 0.00007 -0.00702 -0.00002 -0.00647 -0.01129 D6 1.92080 0.00215 -0.02910 0.00970 -0.01915 1.90165 D7 1.95805 -0.00014 -0.02700 -0.00277 -0.02879 1.92925 D8 -1.95068 -0.00048 0.02033 -0.00117 0.01837 -1.93231 D9 -0.00383 0.00000 -0.00559 -0.00007 -0.00519 -0.00902 D10 0.00384 0.00000 0.00561 0.00007 0.00519 0.00903 D11 1.95231 -0.00001 -0.03821 -0.00210 -0.03834 1.91397 D12 -1.96294 -0.00012 0.01847 0.00003 0.01805 -1.94489 Item Value Threshold Converged? Maximum Force 0.039347 0.000450 NO RMS Force 0.010238 0.000300 NO Maximum Displacement 0.068172 0.001800 NO RMS Displacement 0.034088 0.001200 NO Predicted change in Energy=-2.664006D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.550141 -0.014404 1.595354 2 17 0 -0.486966 0.033313 -2.128740 3 17 0 2.279359 1.019638 -0.220877 4 17 0 3.279272 3.799410 -2.053252 5 13 0 0.128907 0.724588 -0.246148 6 13 0 2.552839 3.168264 -0.186346 7 35 0 -0.075816 3.367714 -0.238664 8 35 0 3.317259 3.881829 1.822419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.724935 0.000000 3 Cl 3.517671 3.502189 0.000000 4 Cl 6.520882 5.326701 3.476285 0.000000 5 Al 2.097223 2.097931 2.170745 4.758672 0.000000 6 Al 4.788770 4.779250 2.166236 2.100330 3.442467 7 Br 3.876509 3.854823 3.325752 3.838712 2.651053 8 Br 5.494449 6.700363 3.666665 3.876733 4.940923 6 7 8 6 Al 0.000000 7 Br 2.636730 0.000000 8 Br 2.264652 4.003165 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.537139 -2.307665 0.256391 2 17 0 3.387499 1.310483 0.503445 3 17 0 0.307492 0.056915 1.602290 4 17 0 -1.787660 2.569715 0.427244 5 13 0 2.025805 -0.274663 0.317926 6 13 0 -1.320865 0.529256 0.253985 7 35 0 0.412902 0.266814 -1.715157 8 35 0 -2.833480 -1.152823 0.147896 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5364762 0.2672085 0.2358354 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 794.9633753457 Hartrees. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4100. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.66D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\za511\3rdyearlab\MINI PROJECT\12-12-14\STRUCTURE 3\ZA_STRCUTURE3_OPTI_PPp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.001130 -0.000355 0.005876 Ang= 0.69 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. 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) = -2352.39773438 A.U. after 10 cycles NFock= 10 Conv=0.92D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4100. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000626110 -0.000624395 -0.003089058 2 17 0.000244944 -0.001081217 0.003252700 3 17 0.029481616 -0.031732112 0.000820289 4 17 0.001224145 0.000175197 0.003097171 5 13 -0.027023564 0.016573754 -0.000975558 6 13 -0.017122082 0.027211957 -0.004804783 7 35 0.010360698 -0.011357065 0.000750978 8 35 0.002208134 0.000833881 0.000948261 ------------------------------------------------------------------- Cartesian Forces: Max 0.031732112 RMS 0.013253990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027588316 RMS 0.008053818 Search for a local minimum. Step number 10 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 DE= -3.89D-03 DEPred=-2.66D-03 R= 1.46D+00 TightC=F SS= 1.41D+00 RLast= 1.86D-01 DXNew= 1.7879D+00 5.5845D-01 Trust test= 1.46D+00 RLast= 1.86D-01 DXMaxT set to 1.06D+00 ITU= 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08123 0.08590 0.10664 0.10957 0.17121 Eigenvalues --- 0.17856 0.18039 0.18151 0.18389 0.20725 Eigenvalues --- 0.20980 0.27536 0.67076 0.87115 0.87545 Eigenvalues --- 1.00473 1.26074 2.74409 RFO step: Lambda=-2.39805426D-03 EMin= 8.12277527D-02 Quartic linear search produced a step of 0.81505. Iteration 1 RMS(Cart)= 0.02550046 RMS(Int)= 0.00055582 Iteration 2 RMS(Cart)= 0.00051465 RMS(Int)= 0.00036639 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00036639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96318 -0.00270 -0.00903 -0.00815 -0.01718 3.94599 R2 3.96452 -0.00263 -0.00831 -0.00809 -0.01640 3.94811 R3 4.10211 0.02549 0.06497 0.01514 0.08007 4.18218 R4 4.09359 0.02759 0.06858 0.01658 0.08518 4.17877 R5 3.96905 -0.00228 -0.00020 -0.00640 -0.00660 3.96245 R6 5.00976 -0.01133 0.01231 -0.02035 -0.00806 5.00170 R7 4.98270 -0.01039 0.01530 -0.01888 -0.00353 4.97917 R8 4.27957 0.00185 0.00427 -0.00864 -0.00437 4.27520 A1 1.83389 -0.01776 0.01523 -0.03212 -0.01669 1.81719 A2 2.18558 -0.00326 0.04428 -0.00741 0.03687 2.22245 A3 1.93738 -0.00163 -0.00917 -0.00648 -0.01609 1.92130 A4 1.90057 0.00035 -0.01226 0.00077 -0.01195 1.88862 A5 1.92415 -0.00065 -0.00971 -0.00247 -0.01246 1.91169 A6 1.88429 0.00158 -0.01326 0.00577 -0.00764 1.87665 A7 1.51172 0.00760 -0.02325 0.02018 -0.00337 1.50835 A8 1.90451 0.00000 -0.02303 -0.00149 -0.02548 1.87903 A9 1.51963 0.00700 -0.02497 0.01969 -0.00551 1.51412 A10 1.94903 -0.00168 -0.00132 -0.00676 -0.00817 1.94086 A11 1.88015 0.00177 -0.02744 0.00404 -0.02420 1.85594 A12 2.18585 -0.00370 0.05096 -0.00826 0.04275 2.22860 A13 1.90739 0.00050 0.00006 0.00305 0.00289 1.91029 A14 1.41785 0.00317 0.03291 -0.00773 0.02549 1.44335 D1 -1.89034 -0.00370 0.02858 -0.00961 0.01855 -1.87178 D2 1.89454 0.00394 -0.01860 0.01200 -0.00647 1.88807 D3 0.01123 -0.00051 0.00525 -0.00145 0.00352 0.01475 D4 -1.89190 -0.00379 0.03533 -0.00958 0.02498 -1.86692 D5 -0.01129 0.00052 -0.00527 0.00146 -0.00352 -0.01481 D6 1.90165 0.00373 -0.01561 0.01211 -0.00327 1.89838 D7 1.92925 0.00120 -0.02347 0.00114 -0.02194 1.90732 D8 -1.93231 -0.00157 0.01498 -0.00325 0.01147 -1.92084 D9 -0.00902 0.00029 -0.00423 0.00100 -0.00309 -0.01210 D10 0.00903 -0.00030 0.00423 -0.00101 0.00308 0.01211 D11 1.91397 0.00204 -0.03125 0.00396 -0.02636 1.88761 D12 -1.94489 -0.00105 0.01471 -0.00111 0.01350 -1.93140 Item Value Threshold Converged? Maximum Force 0.027588 0.000450 NO RMS Force 0.008054 0.000300 NO Maximum Displacement 0.068588 0.001800 NO RMS Displacement 0.025445 0.001200 NO Predicted change in Energy=-2.059120D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.548709 0.009236 1.601059 2 17 0 -0.481906 0.049173 -2.142080 3 17 0 2.305152 0.994276 -0.220183 4 17 0 3.242977 3.788053 -2.068221 5 13 0 0.110298 0.712281 -0.251432 6 13 0 2.566314 3.189666 -0.175925 7 35 0 -0.062602 3.353400 -0.242922 8 35 0 3.313190 3.884266 1.843451 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.743948 0.000000 3 Cl 3.525868 3.514911 0.000000 4 Cl 6.489989 5.278204 3.478498 0.000000 5 Al 2.088129 2.089251 2.213115 4.751292 0.000000 6 Al 4.793346 4.797927 2.211312 2.096837 3.489290 7 Br 3.849675 3.834128 3.342491 3.800986 2.646786 8 Br 5.476210 6.707843 3.691446 3.913485 4.970768 6 7 8 6 Al 0.000000 7 Br 2.634861 0.000000 8 Br 2.262338 4.003841 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.493351 -2.334062 0.237114 2 17 0 3.392011 1.291500 0.491792 3 17 0 0.308034 0.053059 1.636323 4 17 0 -1.721227 2.598223 0.409869 5 13 0 2.045664 -0.295823 0.310879 6 13 0 -1.340768 0.542674 0.246492 7 35 0 0.416102 0.266301 -1.697607 8 35 0 -2.850117 -1.139366 0.142679 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5344882 0.2680517 0.2355661 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 792.8831207548 Hartrees. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4099. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.80D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\za511\3rdyearlab\MINI PROJECT\12-12-14\STRUCTURE 3\ZA_STRCUTURE3_OPTI_PPp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.000266 -0.000094 0.005182 Ang= -0.59 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. 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) = -2352.40093639 A.U. after 10 cycles NFock= 10 Conv=0.79D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4099. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000949531 -0.002263385 -0.001023236 2 17 -0.001113707 -0.002507652 0.001311962 3 17 0.020893314 -0.022389160 0.001214398 4 17 0.002618579 0.001481208 0.002682109 5 13 -0.014012902 0.020282818 -0.000886789 6 13 -0.019791760 0.014543729 -0.005270874 7 35 0.009744891 -0.010500355 0.001197763 8 35 0.002611116 0.001352796 0.000774667 ------------------------------------------------------------------- Cartesian Forces: Max 0.022389160 RMS 0.010056725 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017566301 RMS 0.006294685 Search for a local minimum. Step number 11 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 11 DE= -3.20D-03 DEPred=-2.06D-03 R= 1.56D+00 TightC=F SS= 1.41D+00 RLast= 1.52D-01 DXNew= 1.7879D+00 4.5505D-01 Trust test= 1.56D+00 RLast= 1.52D-01 DXMaxT set to 1.06D+00 ITU= 1 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07669 0.09405 0.10680 0.11153 0.17240 Eigenvalues --- 0.17795 0.17969 0.18109 0.18375 0.20830 Eigenvalues --- 0.21064 0.28203 0.40208 0.87116 0.87384 Eigenvalues --- 0.96928 1.26467 2.74530 RFO step: Lambda=-2.22438449D-03 EMin= 7.66905543D-02 Quartic linear search produced a step of 1.13835. Iteration 1 RMS(Cart)= 0.03051388 RMS(Int)= 0.00050325 Iteration 2 RMS(Cart)= 0.00089596 RMS(Int)= 0.00017822 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00017822 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94599 0.00015 -0.01956 -0.00741 -0.02698 3.91902 R2 3.94811 -0.00008 -0.01867 -0.00776 -0.02644 3.92168 R3 4.18218 0.01620 0.09115 0.00294 0.09422 4.27640 R4 4.17877 0.01757 0.09697 0.00418 0.10130 4.28007 R5 3.96245 -0.00115 -0.00751 -0.00800 -0.01551 3.94694 R6 5.00170 -0.01123 -0.00918 -0.03717 -0.04649 4.95521 R7 4.97917 -0.01049 -0.00402 -0.03563 -0.03976 4.93940 R8 4.27520 0.00197 -0.00498 0.01588 0.01091 4.28610 A1 1.81719 -0.01542 -0.01900 -0.02990 -0.04830 1.76889 A2 2.22245 -0.00510 0.04197 -0.01648 0.02545 2.24790 A3 1.92130 -0.00090 -0.01831 -0.00213 -0.02051 1.90078 A4 1.88862 0.00086 -0.01361 0.00366 -0.01006 1.87856 A5 1.91169 0.00012 -0.01419 0.00161 -0.01266 1.89903 A6 1.87665 0.00222 -0.00870 0.00861 -0.00004 1.87661 A7 1.50835 0.00774 -0.00383 0.01831 0.01447 1.52282 A8 1.87903 0.00150 -0.02901 0.00619 -0.02309 1.85594 A9 1.51412 0.00734 -0.00627 0.01782 0.01155 1.52567 A10 1.94086 -0.00145 -0.00930 -0.00472 -0.01406 1.92679 A11 1.85594 0.00310 -0.02755 0.01040 -0.01736 1.83858 A12 2.22860 -0.00584 0.04867 -0.01873 0.02990 2.25850 A13 1.91029 0.00041 0.00330 0.00324 0.00650 1.91679 A14 1.44335 0.00036 0.02902 -0.00618 0.02224 1.46558 D1 -1.87178 -0.00444 0.02112 -0.01304 0.00802 -1.86376 D2 1.88807 0.00433 -0.00736 0.01309 0.00564 1.89371 D3 0.01475 -0.00076 0.00400 -0.00258 0.00131 0.01606 D4 -1.86692 -0.00486 0.02843 -0.01414 0.01413 -1.85280 D5 -0.01481 0.00076 -0.00401 0.00259 -0.00129 -0.01611 D6 1.89838 0.00396 -0.00372 0.01268 0.00896 1.90735 D7 1.90732 0.00213 -0.02497 0.00586 -0.01908 1.88824 D8 -1.92084 -0.00215 0.01306 -0.00588 0.00712 -1.91372 D9 -0.01210 0.00050 -0.00351 0.00192 -0.00161 -0.01372 D10 0.01211 -0.00050 0.00350 -0.00192 0.00159 0.01370 D11 1.88761 0.00329 -0.03000 0.01004 -0.01974 1.86787 D12 -1.93140 -0.00161 0.01536 -0.00351 0.01184 -1.91956 Item Value Threshold Converged? Maximum Force 0.017566 0.000450 NO RMS Force 0.006295 0.000300 NO Maximum Displacement 0.082838 0.001800 NO RMS Displacement 0.030679 0.001200 NO Predicted change in Energy=-2.148715D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.541084 0.045237 1.596592 2 17 0 -0.476335 0.067415 -2.144512 3 17 0 2.347344 0.950440 -0.220253 4 17 0 3.200557 3.776928 -2.074058 5 13 0 0.096743 0.717272 -0.258782 6 13 0 2.561134 3.204681 -0.169840 7 35 0 -0.048238 3.335425 -0.248177 8 35 0 3.304592 3.882954 1.862777 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.741730 0.000000 3 Cl 3.530345 3.529259 0.000000 4 Cl 6.434211 5.223503 3.486201 0.000000 5 Al 2.073853 2.075262 2.262975 4.721268 0.000000 6 Al 4.767193 4.792493 2.264917 2.088629 3.502618 7 Br 3.804130 3.802531 3.380495 3.752791 2.622185 8 Br 5.439500 6.701650 3.722228 3.939636 4.981250 6 7 8 6 Al 0.000000 7 Br 2.613820 0.000000 8 Br 2.268109 3.999673 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.433778 -2.351467 0.210445 2 17 0 3.393369 1.255066 0.479972 3 17 0 0.308408 0.045188 1.694420 4 17 0 -1.648138 2.618922 0.390036 5 13 0 2.049387 -0.315278 0.294380 6 13 0 -1.341751 0.559049 0.230599 7 35 0 0.421428 0.267686 -1.676851 8 35 0 -2.863867 -1.119689 0.134064 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5345250 0.2698134 0.2367582 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 792.2942357038 Hartrees. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 691 LenP2D= 4108. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.67D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\za511\3rdyearlab\MINI PROJECT\12-12-14\STRUCTURE 3\ZA_STRCUTURE3_OPTI_PPp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.001035 0.000088 0.006170 Ang= -0.72 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. 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) = -2352.40417928 A.U. after 10 cycles NFock= 10 Conv=0.76D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 691 LenP2D= 4108. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.003196707 -0.004282927 0.003229893 2 17 -0.002960300 -0.004158518 -0.002810526 3 17 0.011104740 -0.011627903 0.001447449 4 17 0.004137372 0.003120534 0.000491881 5 13 -0.000408331 0.022346383 -0.000592392 6 13 -0.019614668 0.002506789 -0.002354281 7 35 0.008859191 -0.009202679 0.001519810 8 35 0.002078702 0.001298321 -0.000931834 ------------------------------------------------------------------- Cartesian Forces: Max 0.022346383 RMS 0.007717583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010674198 RMS 0.004807883 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 DE= -3.24D-03 DEPred=-2.15D-03 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 1.7879D+00 5.4054D-01 Trust test= 1.51D+00 RLast= 1.80D-01 DXMaxT set to 1.06D+00 ITU= 1 1 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.07037 0.09356 0.10709 0.11815 0.17228 Eigenvalues --- 0.17879 0.18038 0.18151 0.18541 0.20818 Eigenvalues --- 0.21067 0.27428 0.28372 0.87117 0.87347 Eigenvalues --- 0.98044 1.26685 2.74103 RFO step: Lambda=-1.89581345D-03 EMin= 7.03661701D-02 Quartic linear search produced a step of 0.74577. Iteration 1 RMS(Cart)= 0.02554726 RMS(Int)= 0.00053302 Iteration 2 RMS(Cart)= 0.00075953 RMS(Int)= 0.00030579 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00030579 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.91902 0.00526 -0.02012 0.00083 -0.01929 3.89973 R2 3.92168 0.00467 -0.01972 0.00016 -0.01956 3.90212 R3 4.27640 0.00710 0.07027 -0.00336 0.06717 4.34357 R4 4.28007 0.00754 0.07555 -0.00285 0.07295 4.35302 R5 3.94694 0.00167 -0.01157 -0.00272 -0.01429 3.93265 R6 4.95521 -0.01015 -0.03467 -0.03012 -0.06501 4.89020 R7 4.93940 -0.00979 -0.02965 -0.02936 -0.05925 4.88016 R8 4.28610 0.00023 0.00813 -0.00556 0.00257 4.28868 A1 1.76889 -0.01067 -0.03602 -0.02339 -0.05836 1.71053 A2 2.24790 -0.00635 0.01898 -0.02418 -0.00540 2.24249 A3 1.90078 0.00021 -0.01530 0.00259 -0.01284 1.88794 A4 1.87856 0.00138 -0.00750 0.00680 -0.00060 1.87796 A5 1.89903 0.00100 -0.00944 0.00472 -0.00498 1.89405 A6 1.87661 0.00248 -0.00003 0.00960 0.00957 1.88618 A7 1.52282 0.00601 0.01079 0.01572 0.02660 1.54942 A8 1.85594 0.00304 -0.01722 0.01294 -0.00438 1.85156 A9 1.52567 0.00585 0.00862 0.01548 0.02413 1.54980 A10 1.92679 -0.00083 -0.01049 -0.00232 -0.01308 1.91372 A11 1.83858 0.00416 -0.01295 0.01656 0.00358 1.84216 A12 2.25850 -0.00735 0.02230 -0.02777 -0.00569 2.25281 A13 1.91679 0.00023 0.00485 0.00190 0.00684 1.92363 A14 1.46558 -0.00116 0.01658 -0.00773 0.00768 1.47327 D1 -1.86376 -0.00444 0.00598 -0.01610 -0.00989 -1.87366 D2 1.89371 0.00383 0.00421 0.01247 0.01654 1.91025 D3 0.01606 -0.00090 0.00097 -0.00333 -0.00237 0.01368 D4 -1.85280 -0.00524 0.01054 -0.01886 -0.00820 -1.86100 D5 -0.01611 0.00091 -0.00096 0.00334 0.00239 -0.01371 D6 1.90735 0.00330 0.00668 0.01105 0.01748 1.92482 D7 1.88824 0.00291 -0.01423 0.01085 -0.00337 1.88487 D8 -1.91372 -0.00241 0.00531 -0.00780 -0.00260 -1.91632 D9 -0.01372 0.00069 -0.00120 0.00270 0.00157 -0.01214 D10 0.01370 -0.00069 0.00119 -0.00270 -0.00159 0.01212 D11 1.86787 0.00420 -0.01472 0.01550 0.00074 1.86862 D12 -1.91956 -0.00198 0.00883 -0.00609 0.00261 -1.91695 Item Value Threshold Converged? Maximum Force 0.010674 0.000450 NO RMS Force 0.004808 0.000300 NO Maximum Displacement 0.081402 0.001800 NO RMS Displacement 0.025799 0.001200 NO Predicted change in Energy=-1.546690D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.535844 0.071243 1.584803 2 17 0 -0.477442 0.076473 -2.133094 3 17 0 2.387668 0.907364 -0.219156 4 17 0 3.181791 3.780515 -2.065240 5 13 0 0.095784 0.738435 -0.263044 6 13 0 2.539135 3.205399 -0.171280 7 35 0 -0.039467 3.322649 -0.250027 8 35 0 3.293088 3.878273 1.860785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.718359 0.000000 3 Cl 3.535575 3.544347 0.000000 4 Cl 6.395492 5.207161 3.506231 0.000000 5 Al 2.063647 2.064914 2.298520 4.693144 0.000000 6 Al 4.728874 4.768504 2.303519 2.081070 3.473369 7 Br 3.766249 3.778283 3.424258 3.725741 2.587783 8 Br 5.406511 6.679944 3.737946 3.928819 4.959030 6 7 8 6 Al 0.000000 7 Br 2.582468 0.000000 8 Br 2.269470 3.983738 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.406462 -2.341787 0.189989 2 17 0 3.387975 1.233609 0.471724 3 17 0 0.307130 0.036325 1.751295 4 17 0 -1.632034 2.613822 0.376591 5 13 0 2.034701 -0.313730 0.276116 6 13 0 -1.325933 0.561816 0.214036 7 35 0 0.423422 0.269433 -1.663039 8 35 0 -2.857595 -1.110536 0.126035 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5369304 0.2714927 0.2388983 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 792.8279236585 Hartrees. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 692 LenP2D= 4107. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.36D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\za511\3rdyearlab\MINI PROJECT\12-12-14\STRUCTURE 3\ZA_STRCUTURE3_OPTI_PPp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001079 0.000191 0.001640 Ang= -0.23 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. 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) = -2352.40656511 A.U. after 10 cycles NFock= 10 Conv=0.23D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 692 LenP2D= 4107. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.004663850 -0.005376291 0.006933466 2 17 -0.004115615 -0.004989209 -0.006479308 3 17 0.003673218 -0.003547536 0.001182449 4 17 0.004660407 0.003911393 -0.002003066 5 13 0.007626766 0.020867529 -0.000222598 6 13 -0.016678830 -0.004440936 0.000190866 7 35 0.007825869 -0.007849461 0.001392976 8 35 0.001672035 0.001424511 -0.000994784 ------------------------------------------------------------------- Cartesian Forces: Max 0.020867529 RMS 0.006991879 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009374284 RMS 0.004111951 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 -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 13 DE= -2.39D-03 DEPred=-1.55D-03 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 1.57D-01 DXNew= 1.7879D+00 4.7119D-01 Trust test= 1.54D+00 RLast= 1.57D-01 DXMaxT set to 1.06D+00 ITU= 1 1 1 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05989 0.09629 0.10737 0.11605 0.16989 Eigenvalues --- 0.18080 0.18174 0.18254 0.18382 0.18827 Eigenvalues --- 0.20735 0.20995 0.27913 0.87117 0.87288 Eigenvalues --- 1.00231 1.26599 2.73257 RFO step: Lambda=-1.61268850D-03 EMin= 5.98941042D-02 Quartic linear search produced a step of 0.87521. Iteration 1 RMS(Cart)= 0.02827296 RMS(Int)= 0.00073403 Iteration 2 RMS(Cart)= 0.00071712 RMS(Int)= 0.00043559 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00043559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89973 0.00937 -0.01688 0.00836 -0.00852 3.89121 R2 3.90212 0.00861 -0.01711 0.00748 -0.00963 3.89249 R3 4.34357 0.00141 0.05879 -0.01704 0.04206 4.38563 R4 4.35302 0.00124 0.06384 -0.01761 0.04653 4.39954 R5 3.93265 0.00434 -0.01250 0.00172 -0.01078 3.92187 R6 4.89020 -0.00833 -0.05690 -0.02321 -0.08037 4.80983 R7 4.88016 -0.00826 -0.05185 -0.02349 -0.07564 4.80452 R8 4.28868 0.00009 0.00225 0.00609 0.00834 4.29701 A1 1.71053 -0.00552 -0.05108 -0.01180 -0.06144 1.64909 A2 2.24249 -0.00602 -0.00473 -0.02945 -0.03446 2.20804 A3 1.88794 0.00107 -0.01124 0.00779 -0.00399 1.88395 A4 1.87796 0.00155 -0.00052 0.00937 0.00880 1.88676 A5 1.89405 0.00146 -0.00436 0.00758 0.00263 1.89668 A6 1.88618 0.00209 0.00837 0.00894 0.01706 1.90324 A7 1.54942 0.00313 0.02328 0.00978 0.03300 1.58242 A8 1.85156 0.00341 -0.00383 0.01737 0.01297 1.86453 A9 1.54980 0.00314 0.02112 0.00995 0.03092 1.58072 A10 1.91372 0.00004 -0.01145 0.00217 -0.00978 1.90393 A11 1.84216 0.00398 0.00314 0.01979 0.02251 1.86467 A12 2.25281 -0.00700 -0.00498 -0.03398 -0.03920 2.21361 A13 1.92363 0.00015 0.00599 0.00084 0.00691 1.93055 A14 1.47327 -0.00072 0.00673 -0.00786 -0.00238 1.47089 D1 -1.87366 -0.00357 -0.00866 -0.01714 -0.02561 -1.89926 D2 1.91025 0.00264 0.01447 0.01026 0.02472 1.93497 D3 0.01368 -0.00079 -0.00208 -0.00327 -0.00542 0.00827 D4 -1.86100 -0.00449 -0.00718 -0.02132 -0.02869 -1.88968 D5 -0.01371 0.00079 0.00210 0.00328 0.00544 -0.00828 D6 1.92482 0.00213 0.01530 0.00815 0.02314 1.94796 D7 1.88487 0.00294 -0.00295 0.01506 0.01245 1.89732 D8 -1.91632 -0.00213 -0.00228 -0.00925 -0.01189 -1.92820 D9 -0.01214 0.00066 0.00138 0.00287 0.00456 -0.00758 D10 0.01212 -0.00066 -0.00139 -0.00286 -0.00456 0.00756 D11 1.86862 0.00401 0.00065 0.01921 0.02022 1.88884 D12 -1.91695 -0.00193 0.00228 -0.00912 -0.00719 -1.92414 Item Value Threshold Converged? Maximum Force 0.009374 0.000450 NO RMS Force 0.004112 0.000300 NO Maximum Displacement 0.074882 0.001800 NO RMS Displacement 0.028388 0.001200 NO Predicted change in Energy=-1.432037D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.538369 0.083310 1.567345 2 17 0 -0.488826 0.075329 -2.110633 3 17 0 2.422894 0.867738 -0.217572 4 17 0 3.186708 3.800848 -2.044780 5 13 0 0.104662 0.769710 -0.264434 6 13 0 2.506074 3.194094 -0.180449 7 35 0 -0.032734 3.311208 -0.249391 8 35 0 3.284305 3.878114 1.843659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.678320 0.000000 3 Cl 3.545467 3.562261 0.000000 4 Cl 6.383082 5.233869 3.539101 0.000000 5 Al 2.059138 2.059816 2.320777 4.675087 0.000000 6 Al 4.690458 4.735159 2.328139 2.075366 3.413426 7 Br 3.738385 3.760738 3.464342 3.718599 2.545254 8 Br 5.393489 6.658387 3.748742 3.890432 4.921012 6 7 8 6 Al 0.000000 7 Br 2.542443 0.000000 8 Br 2.273882 3.962952 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.417059 -2.310171 0.174942 2 17 0 3.382222 1.227530 0.463334 3 17 0 0.306792 0.028276 1.802448 4 17 0 -1.670683 2.588517 0.367180 5 13 0 2.008672 -0.293638 0.257786 6 13 0 -1.297328 0.553941 0.199107 7 35 0 0.423060 0.271291 -1.651404 8 35 0 -2.841607 -1.113136 0.117862 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5417053 0.2722498 0.2408918 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 793.6098074708 Hartrees. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4117. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.97D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\za511\3rdyearlab\MINI PROJECT\12-12-14\STRUCTURE 3\ZA_STRCUTURE3_OPTI_PPp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000958 0.000221 -0.002586 Ang= -0.32 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. 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) = -2352.40859738 A.U. after 9 cycles NFock= 9 Conv=0.99D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4117. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.005113523 -0.005421538 0.009235819 2 17 -0.004417034 -0.004919808 -0.008928563 3 17 -0.001947176 0.002601326 0.000542734 4 17 0.004276331 0.003847755 -0.004268142 5 13 0.011126536 0.015896234 0.000258867 6 13 -0.010794383 -0.007207208 0.003486291 7 35 0.006105763 -0.005827513 0.000880670 8 35 0.000763486 0.001030752 -0.001207677 ------------------------------------------------------------------- Cartesian Forces: Max 0.015896234 RMS 0.006320375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011620285 RMS 0.003698065 Search for a local minimum. Step number 14 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 12 13 14 DE= -2.03D-03 DEPred=-1.43D-03 R= 1.42D+00 TightC=F SS= 1.41D+00 RLast= 1.72D-01 DXNew= 1.7879D+00 5.1706D-01 Trust test= 1.42D+00 RLast= 1.72D-01 DXMaxT set to 1.06D+00 ITU= 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05325 0.09265 0.10751 0.10774 0.15553 Eigenvalues --- 0.16939 0.18371 0.18499 0.18515 0.19083 Eigenvalues --- 0.20475 0.20789 0.28193 0.87117 0.87183 Eigenvalues --- 0.99206 1.26267 2.72063 RFO step: Lambda=-1.05933214D-03 EMin= 5.32489856D-02 Quartic linear search produced a step of 0.61074. Iteration 1 RMS(Cart)= 0.02524649 RMS(Int)= 0.00063250 Iteration 2 RMS(Cart)= 0.00053235 RMS(Int)= 0.00034796 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00034796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89121 0.01162 -0.00520 0.01364 0.00844 3.89965 R2 3.89249 0.01093 -0.00588 0.01295 0.00706 3.89955 R3 4.38563 -0.00207 0.02569 -0.02400 0.00182 4.38745 R4 4.39954 -0.00271 0.02841 -0.02551 0.00304 4.40259 R5 3.92187 0.00636 -0.00658 0.00640 -0.00018 3.92169 R6 4.80983 -0.00548 -0.04908 -0.00642 -0.05563 4.75420 R7 4.80452 -0.00568 -0.04619 -0.00773 -0.05405 4.75048 R8 4.29701 -0.00050 0.00509 -0.00185 0.00324 4.30025 A1 1.64909 -0.00043 -0.03752 0.00348 -0.03322 1.61587 A2 2.20804 -0.00414 -0.02104 -0.02276 -0.04391 2.16413 A3 1.88395 0.00159 -0.00244 0.00967 0.00667 1.89062 A4 1.88676 0.00136 0.00537 0.00831 0.01343 1.90019 A5 1.89668 0.00148 0.00161 0.00713 0.00829 1.90497 A6 1.90324 0.00122 0.01042 0.00487 0.01502 1.91826 A7 1.58242 -0.00025 0.02016 0.00027 0.02023 1.60265 A8 1.86453 0.00276 0.00792 0.01481 0.02195 1.88648 A9 1.58072 -0.00007 0.01888 0.00090 0.01952 1.60023 A10 1.90393 0.00091 -0.00598 0.00544 -0.00085 1.90308 A11 1.86467 0.00280 0.01375 0.01537 0.02845 1.89312 A12 2.21361 -0.00488 -0.02394 -0.02668 -0.05065 2.16296 A13 1.93055 0.00011 0.00422 -0.00050 0.00370 1.93424 A14 1.47089 0.00076 -0.00145 -0.00462 -0.00647 1.46442 D1 -1.89926 -0.00200 -0.01564 -0.01209 -0.02783 -1.92709 D2 1.93497 0.00096 0.01510 0.00430 0.01952 1.95449 D3 0.00827 -0.00045 -0.00331 -0.00198 -0.00541 0.00285 D4 -1.88968 -0.00277 -0.01752 -0.01604 -0.03408 -1.92376 D5 -0.00828 0.00045 0.00332 0.00198 0.00542 -0.00286 D6 1.94796 0.00067 0.01413 0.00260 0.01669 1.96466 D7 1.89732 0.00218 0.00760 0.01323 0.02127 1.91859 D8 -1.92820 -0.00125 -0.00726 -0.00654 -0.01412 -1.94232 D9 -0.00758 0.00041 0.00278 0.00184 0.00493 -0.00266 D10 0.00756 -0.00040 -0.00278 -0.00183 -0.00491 0.00265 D11 1.88884 0.00278 0.01235 0.01566 0.02865 1.91749 D12 -1.92414 -0.00137 -0.00439 -0.00799 -0.01265 -1.93679 Item Value Threshold Converged? Maximum Force 0.011620 0.000450 NO RMS Force 0.003698 0.000300 NO Maximum Displacement 0.054366 0.001800 NO RMS Displacement 0.025311 0.001200 NO Predicted change in Energy=-8.950865D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.550933 0.074026 1.553880 2 17 0 -0.506854 0.064299 -2.089829 3 17 0 2.436443 0.850842 -0.216350 4 17 0 3.212581 3.829618 -2.022195 5 13 0 0.115893 0.792287 -0.262133 6 13 0 2.482221 3.180008 -0.191531 7 35 0 -0.027968 3.303937 -0.246309 8 35 0 3.283331 3.885334 1.818213 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.643989 0.000000 3 Cl 3.558310 3.576530 0.000000 4 Cl 6.407559 5.293052 3.568834 0.000000 5 Al 2.063604 2.063554 2.321740 4.681097 0.000000 6 Al 4.679060 4.716540 2.329748 2.075270 3.362395 7 Br 3.734501 3.758079 3.477341 3.732462 2.515816 8 Br 5.412718 6.651211 3.750308 3.841464 4.891569 6 7 8 6 Al 0.000000 7 Br 2.513843 0.000000 8 Br 2.275596 3.945247 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.464550 -2.272320 0.172383 2 17 0 3.380850 1.243207 0.455439 3 17 0 0.308048 0.026942 1.822978 4 17 0 -1.746682 2.553249 0.362694 5 13 0 1.988644 -0.265769 0.248051 6 13 0 -1.275470 0.539341 0.192749 7 35 0 0.419606 0.270379 -1.644037 8 35 0 -2.824929 -1.125372 0.113757 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5474367 0.2714392 0.2413811 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 793.7170418900 Hartrees. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4116. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.72D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\za511\3rdyearlab\MINI PROJECT\12-12-14\STRUCTURE 3\ZA_STRCUTURE3_OPTI_PPp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.000072 0.000054 -0.005736 Ang= 0.66 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. 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) = -2352.40983998 A.U. after 10 cycles NFock= 10 Conv=0.25D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4116. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.004180820 -0.004230257 0.008568132 2 17 -0.003574617 -0.003787400 -0.008531458 3 17 -0.003751184 0.004558836 -0.000053563 4 17 0.003133904 0.002939350 -0.004982185 5 13 0.009364807 0.010014747 0.000607327 6 13 -0.005524330 -0.005970656 0.004712654 7 35 0.004395992 -0.004108011 0.000292894 8 35 0.000136249 0.000583390 -0.000613800 ------------------------------------------------------------------- Cartesian Forces: Max 0.010014747 RMS 0.005002489 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010363597 RMS 0.003102476 Search for a local minimum. Step number 15 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 13 14 15 DE= -1.24D-03 DEPred=-8.95D-04 R= 1.39D+00 TightC=F SS= 1.41D+00 RLast= 1.37D-01 DXNew= 1.7879D+00 4.1077D-01 Trust test= 1.39D+00 RLast= 1.37D-01 DXMaxT set to 1.06D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04984 0.08368 0.10332 0.10774 0.14392 Eigenvalues --- 0.16689 0.18588 0.18684 0.18690 0.19262 Eigenvalues --- 0.20277 0.20623 0.28511 0.85700 0.87118 Eigenvalues --- 0.89449 1.25901 2.71157 RFO step: Lambda=-6.04574322D-04 EMin= 4.98440678D-02 Quartic linear search produced a step of 0.67259. Iteration 1 RMS(Cart)= 0.02290752 RMS(Int)= 0.00042641 Iteration 2 RMS(Cart)= 0.00037609 RMS(Int)= 0.00021606 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00021606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.89965 0.01036 0.00568 0.01228 0.01796 3.91761 R2 3.89955 0.00997 0.00475 0.01204 0.01679 3.91634 R3 4.38745 -0.00264 0.00122 -0.02424 -0.02300 4.36445 R4 4.40259 -0.00340 0.00205 -0.02601 -0.02392 4.37866 R5 3.92169 0.00642 -0.00012 0.00720 0.00708 3.92877 R6 4.75420 -0.00319 -0.03742 0.00419 -0.03326 4.72094 R7 4.75048 -0.00339 -0.03635 0.00265 -0.03371 4.71676 R8 4.30025 -0.00031 0.00218 0.00168 0.00386 4.30411 A1 1.61587 0.00222 -0.02234 0.01540 -0.00667 1.60921 A2 2.16413 -0.00174 -0.02953 -0.00821 -0.03772 2.12641 A3 1.89062 0.00150 0.00449 0.00841 0.01258 1.90319 A4 1.90019 0.00092 0.00903 0.00468 0.01348 1.91368 A5 1.90497 0.00104 0.00558 0.00439 0.00980 1.91478 A6 1.91826 0.00037 0.01010 -0.00030 0.00968 1.92794 A7 1.60265 -0.00218 0.01361 -0.00892 0.00452 1.60718 A8 1.88648 0.00160 0.01476 0.00776 0.02196 1.90844 A9 1.60023 -0.00196 0.01313 -0.00814 0.00480 1.60504 A10 1.90308 0.00119 -0.00057 0.00653 0.00587 1.90895 A11 1.89312 0.00134 0.01913 0.00618 0.02482 1.91794 A12 2.16296 -0.00214 -0.03407 -0.01012 -0.04412 2.11884 A13 1.93424 0.00010 0.00249 -0.00123 0.00120 1.93545 A14 1.46442 0.00192 -0.00435 0.00166 -0.00265 1.46176 D1 -1.92709 -0.00050 -0.01872 -0.00303 -0.02193 -1.94902 D2 1.95449 -0.00035 0.01313 -0.00298 0.01026 1.96475 D3 0.00285 -0.00008 -0.00364 0.00003 -0.00372 -0.00087 D4 -1.92376 -0.00089 -0.02292 -0.00485 -0.02820 -1.95196 D5 -0.00286 0.00008 0.00365 -0.00003 0.00372 0.00087 D6 1.96466 -0.00037 0.01123 -0.00335 0.00796 1.97262 D7 1.91859 0.00101 0.01431 0.00637 0.02096 1.93955 D8 -1.94232 -0.00024 -0.00949 -0.00111 -0.01074 -1.95306 D9 -0.00266 0.00007 0.00331 -0.00001 0.00346 0.00081 D10 0.00265 -0.00007 -0.00330 0.00001 -0.00345 -0.00080 D11 1.91749 0.00112 0.01927 0.00623 0.02601 1.94349 D12 -1.93679 -0.00056 -0.00851 -0.00344 -0.01207 -1.94886 Item Value Threshold Converged? Maximum Force 0.010364 0.000450 NO RMS Force 0.003102 0.000300 NO Maximum Displacement 0.060372 0.001800 NO RMS Displacement 0.022999 0.001200 NO Predicted change in Energy=-5.581494D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.568825 0.053116 1.546569 2 17 0 -0.526209 0.050079 -2.076046 3 17 0 2.432683 0.852733 -0.216437 4 17 0 3.244528 3.857249 -2.004338 5 13 0 0.124029 0.802645 -0.257852 6 13 0 2.471167 3.169453 -0.201240 7 35 0 -0.021252 3.296586 -0.242655 8 35 0 3.288593 3.898491 1.795745 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.622868 0.000000 3 Cl 3.571643 3.585727 0.000000 4 Cl 6.451515 5.358932 3.589262 0.000000 5 Al 2.073108 2.072437 2.309569 4.703014 0.000000 6 Al 4.691263 4.714834 2.317090 2.079017 3.333773 7 Br 3.744497 3.762461 3.463366 3.752758 2.498215 8 Br 5.452401 6.659861 3.749414 3.800562 4.880163 6 7 8 6 Al 0.000000 7 Br 2.496004 0.000000 8 Br 2.277637 3.933502 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.523590 -2.241276 0.178845 2 17 0 3.385107 1.267560 0.445359 3 17 0 0.311053 0.033390 1.818114 4 17 0 -1.824277 2.521700 0.358154 5 13 0 1.979358 -0.241969 0.244887 6 13 0 -1.264217 0.526448 0.191976 7 35 0 0.415272 0.265301 -1.635907 8 35 0 -2.815840 -1.139061 0.113414 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5533957 0.2697248 0.2404455 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 793.2173493521 Hartrees. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4122. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.64D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\za511\3rdyearlab\MINI PROJECT\12-12-14\STRUCTURE 3\ZA_STRCUTURE3_OPTI_PPp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.001308 -0.000126 -0.005886 Ang= 0.69 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. 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) = -2352.41057771 A.U. after 10 cycles NFock= 10 Conv=0.18D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4122. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.002535419 -0.002477500 0.006180189 2 17 -0.002151203 -0.002194313 -0.006395938 3 17 -0.002591865 0.003334786 -0.000385749 4 17 0.001761823 0.001685760 -0.004549706 5 13 0.004916865 0.004956831 0.000725811 6 13 -0.001785219 -0.002677459 0.004763315 7 35 0.002741369 -0.002650355 -0.000137712 8 35 -0.000356350 0.000022250 -0.000200210 ------------------------------------------------------------------- Cartesian Forces: Max 0.006395938 RMS 0.003180594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007122364 RMS 0.002205294 Search for a local minimum. Step number 16 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 13 14 15 16 DE= -7.38D-04 DEPred=-5.58D-04 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 1.10D-01 DXNew= 1.7879D+00 3.2883D-01 Trust test= 1.32D+00 RLast= 1.10D-01 DXMaxT set to 1.06D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05150 0.07439 0.10040 0.10776 0.12754 Eigenvalues --- 0.16646 0.18682 0.18755 0.18767 0.19276 Eigenvalues --- 0.20187 0.20528 0.28117 0.70768 0.87119 Eigenvalues --- 0.87598 1.25656 2.70711 RFO step: Lambda=-2.81480855D-04 EMin= 5.15037428D-02 Quartic linear search produced a step of 0.52363. Iteration 1 RMS(Cart)= 0.01447611 RMS(Int)= 0.00008395 Iteration 2 RMS(Cart)= 0.00009017 RMS(Int)= 0.00004403 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004403 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.91761 0.00712 0.00940 0.00744 0.01684 3.93445 R2 3.91634 0.00708 0.00879 0.00762 0.01641 3.93275 R3 4.36445 -0.00131 -0.01204 -0.01284 -0.02488 4.33958 R4 4.37866 -0.00200 -0.01253 -0.01402 -0.02653 4.35214 R5 3.92877 0.00516 0.00371 0.00576 0.00947 3.93824 R6 4.72094 -0.00166 -0.01742 0.00909 -0.00834 4.71260 R7 4.71676 -0.00169 -0.01765 0.00816 -0.00949 4.70727 R8 4.30411 -0.00030 0.00202 -0.00194 0.00008 4.30419 A1 1.60921 0.00250 -0.00349 0.01570 0.01228 1.62149 A2 2.12641 0.00029 -0.01975 0.00498 -0.01476 2.11165 A3 1.90319 0.00093 0.00659 0.00407 0.01060 1.91380 A4 1.91368 0.00041 0.00706 0.00063 0.00765 1.92133 A5 1.91478 0.00034 0.00513 0.00041 0.00553 1.92031 A6 1.92794 -0.00026 0.00507 -0.00362 0.00145 1.92939 A7 1.60718 -0.00239 0.00237 -0.01048 -0.00814 1.59904 A8 1.90844 0.00038 0.01150 -0.00008 0.01130 1.91974 A9 1.60504 -0.00223 0.00251 -0.00997 -0.00749 1.59755 A10 1.90895 0.00086 0.00307 0.00414 0.00720 1.91615 A11 1.91794 0.00010 0.01299 -0.00204 0.01085 1.92878 A12 2.11884 0.00024 -0.02310 0.00542 -0.01765 2.10119 A13 1.93545 0.00003 0.00063 -0.00142 -0.00078 1.93466 A14 1.46176 0.00212 -0.00139 0.00476 0.00335 1.46511 D1 -1.94902 0.00050 -0.01148 0.00407 -0.00745 -1.95648 D2 1.96475 -0.00100 0.00537 -0.00664 -0.00127 1.96348 D3 -0.00087 0.00018 -0.00195 0.00142 -0.00056 -0.00142 D4 -1.95196 0.00051 -0.01477 0.00470 -0.01016 -1.96212 D5 0.00087 -0.00018 0.00195 -0.00142 0.00056 0.00143 D6 1.97262 -0.00087 0.00417 -0.00613 -0.00195 1.97067 D7 1.93955 -0.00004 0.01098 -0.00099 0.01003 1.94958 D8 -1.95306 0.00050 -0.00562 0.00328 -0.00236 -1.95542 D9 0.00081 -0.00017 0.00181 -0.00133 0.00051 0.00132 D10 -0.00080 0.00017 -0.00181 0.00132 -0.00051 -0.00132 D11 1.94349 -0.00030 0.01362 -0.00314 0.01059 1.95408 D12 -1.94886 0.00017 -0.00632 0.00132 -0.00503 -1.95389 Item Value Threshold Converged? Maximum Force 0.007122 0.000450 NO RMS Force 0.002205 0.000300 NO Maximum Displacement 0.038340 0.001800 NO RMS Displacement 0.014453 0.001200 NO Predicted change in Energy=-2.419295D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.582253 0.034933 1.548213 2 17 0 -0.537236 0.041934 -2.074717 3 17 0 2.420906 0.864660 -0.217245 4 17 0 3.264817 3.871337 -1.999651 5 13 0 0.125681 0.800744 -0.253778 6 13 0 2.473344 3.167082 -0.205001 7 35 0 -0.014325 3.290575 -0.240092 8 35 0 3.293778 3.909086 1.786017 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.623217 0.000000 3 Cl 3.581097 3.588549 0.000000 4 Cl 6.488859 5.396812 3.595729 0.000000 5 Al 2.082021 2.081123 2.296405 4.725546 0.000000 6 Al 4.713894 4.725038 2.303052 2.084028 3.333685 7 Br 3.757630 3.767354 3.437431 3.766445 2.493801 8 Br 5.485365 6.673590 3.747465 3.785967 4.884608 6 7 8 6 Al 0.000000 7 Br 2.490980 0.000000 8 Br 2.277682 3.928259 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.562361 -2.230269 0.188335 2 17 0 3.389999 1.288446 0.436048 3 17 0 0.313559 0.042989 1.800614 4 17 0 -1.866207 2.509539 0.353544 5 13 0 1.981456 -0.231767 0.246232 6 13 0 -1.265879 0.520247 0.193864 7 35 0 0.411889 0.258472 -1.628647 8 35 0 -2.814679 -1.147964 0.115606 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5565859 0.2684584 0.2390621 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 792.3997409419 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= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 692 LenP2D= 4117. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.71D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\za511\3rdyearlab\MINI PROJECT\12-12-14\STRUCTURE 3\ZA_STRCUTURE3_OPTI_PPp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 0.001826 -0.000207 -0.003279 Ang= 0.43 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. 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) = -2352.41089098 A.U. after 9 cycles NFock= 9 Conv=0.67D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 692 LenP2D= 4117. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.001155497 -0.001137548 0.003628528 2 17 -0.000997017 -0.001032488 -0.003936781 3 17 -0.000166239 0.000713526 -0.000384432 4 17 0.000808165 0.000732401 -0.003364216 5 13 0.000980268 0.002673226 0.000581829 6 13 -0.000766154 0.000121193 0.003634531 7 35 0.001695347 -0.001851054 -0.000258766 8 35 -0.000398873 -0.000219257 0.000099308 ------------------------------------------------------------------- Cartesian Forces: Max 0.003936781 RMS 0.001772327 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004138639 RMS 0.001337301 Search for a local minimum. Step number 17 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 13 14 15 16 17 DE= -3.13D-04 DEPred=-2.42D-04 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 6.20D-02 DXNew= 1.7879D+00 1.8612D-01 Trust test= 1.29D+00 RLast= 6.20D-02 DXMaxT set to 1.06D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04981 0.08688 0.09714 0.10772 0.11552 Eigenvalues --- 0.16787 0.18643 0.18711 0.18748 0.19228 Eigenvalues --- 0.20262 0.20528 0.26928 0.53468 0.87122 Eigenvalues --- 0.87436 1.25637 2.70777 RFO step: Lambda=-9.97053453D-05 EMin= 4.98141078D-02 Quartic linear search produced a step of 0.42805. Iteration 1 RMS(Cart)= 0.00661940 RMS(Int)= 0.00001827 Iteration 2 RMS(Cart)= 0.00002135 RMS(Int)= 0.00001041 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.93445 0.00395 0.00721 0.00232 0.00953 3.94398 R2 3.93275 0.00414 0.00703 0.00262 0.00965 3.94240 R3 4.33958 0.00049 -0.01065 0.00326 -0.00738 4.33220 R4 4.35214 -0.00002 -0.01136 0.00331 -0.00804 4.34409 R5 3.93824 0.00345 0.00405 0.00269 0.00674 3.94498 R6 4.71260 -0.00122 -0.00357 -0.00063 -0.00420 4.70840 R7 4.70727 -0.00103 -0.00406 -0.00027 -0.00434 4.70293 R8 4.30419 -0.00013 0.00004 -0.00118 -0.00115 4.30305 A1 1.62149 0.00108 0.00525 0.00399 0.00927 1.63075 A2 2.11165 0.00099 -0.00632 0.00719 0.00087 2.11253 A3 1.91380 0.00027 0.00454 -0.00026 0.00428 1.91808 A4 1.92133 0.00006 0.00328 -0.00091 0.00238 1.92371 A5 1.92031 -0.00018 0.00237 -0.00199 0.00036 1.92067 A6 1.92939 -0.00044 0.00062 -0.00279 -0.00218 1.92721 A7 1.59904 -0.00130 -0.00348 -0.00442 -0.00790 1.59114 A8 1.91974 -0.00038 0.00484 -0.00375 0.00109 1.92083 A9 1.59755 -0.00123 -0.00320 -0.00451 -0.00771 1.58984 A10 1.91615 0.00031 0.00308 0.00049 0.00356 1.91971 A11 1.92878 -0.00046 0.00464 -0.00402 0.00063 1.92941 A12 2.10119 0.00116 -0.00755 0.00857 0.00100 2.10220 A13 1.93466 -0.00003 -0.00033 -0.00035 -0.00067 1.93399 A14 1.46511 0.00145 0.00143 0.00494 0.00635 1.47146 D1 -1.95648 0.00063 -0.00319 0.00404 0.00086 -1.95561 D2 1.96348 -0.00081 -0.00054 -0.00391 -0.00446 1.95902 D3 -0.00142 0.00023 -0.00024 0.00126 0.00102 -0.00041 D4 -1.96212 0.00084 -0.00435 0.00557 0.00122 -1.96090 D5 0.00143 -0.00023 0.00024 -0.00126 -0.00102 0.00041 D6 1.97067 -0.00070 -0.00083 -0.00336 -0.00422 1.96645 D7 1.94958 -0.00044 0.00429 -0.00340 0.00088 1.95047 D8 -1.95542 0.00061 -0.00101 0.00333 0.00231 -1.95311 D9 0.00132 -0.00021 0.00022 -0.00117 -0.00095 0.00038 D10 -0.00132 0.00021 -0.00022 0.00117 0.00094 -0.00037 D11 1.95408 -0.00080 0.00453 -0.00548 -0.00095 1.95313 D12 -1.95389 0.00040 -0.00215 0.00260 0.00043 -1.95346 Item Value Threshold Converged? Maximum Force 0.004139 0.000450 NO RMS Force 0.001337 0.000300 NO Maximum Displacement 0.013536 0.001800 NO RMS Displacement 0.006611 0.001200 NO Predicted change in Energy=-8.113746D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.588409 0.027770 1.553151 2 17 0 -0.540178 0.041912 -2.079447 3 17 0 2.414988 0.871340 -0.217785 4 17 0 3.269331 3.874089 -2.003142 5 13 0 0.123947 0.796887 -0.251525 6 13 0 2.477954 3.169234 -0.204544 7 35 0 -0.007797 3.284947 -0.239089 8 35 0 3.294877 3.914172 1.786127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.632946 0.000000 3 Cl 3.587230 3.589811 0.000000 4 Cl 6.505655 5.404050 3.596374 0.000000 5 Al 2.087066 2.086228 2.292500 4.736114 0.000000 6 Al 4.728728 4.733342 2.298795 2.087594 3.342393 7 Br 3.762770 3.766646 3.419919 3.768095 2.491577 8 Br 5.498937 6.681670 3.748159 3.789567 4.891247 6 7 8 6 Al 0.000000 7 Br 2.488683 0.000000 8 Br 2.277075 3.924931 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.574505 -2.232766 0.193206 2 17 0 3.391926 1.299209 0.428293 3 17 0 0.314816 0.049640 1.790906 4 17 0 -1.873657 2.512054 0.348338 5 13 0 1.985765 -0.231174 0.246682 6 13 0 -1.270854 0.519338 0.194193 7 35 0 0.410083 0.253219 -1.621619 8 35 0 -2.816451 -1.151061 0.116933 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5572860 0.2681974 0.2382453 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 791.6985631274 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= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 692 LenP2D= 4117. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.78D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\za511\3rdyearlab\MINI PROJECT\12-12-14\STRUCTURE 3\ZA_STRCUTURE3_OPTI_PPp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001343 -0.000164 -0.000729 Ang= 0.18 deg. Keep R1 ints in memory in canonical form, NReq=31230093. 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) = -2352.41100532 A.U. after 8 cycles NFock= 8 Conv=0.55D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 692 LenP2D= 4117. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000487892 -0.000527664 0.002025641 2 17 -0.000466028 -0.000537719 -0.002316696 3 17 0.000988360 -0.000583472 -0.000262124 4 17 0.000414663 0.000318621 -0.002277914 5 13 -0.000423076 0.001820972 0.000390753 6 13 -0.000630668 0.000873845 0.002491949 7 35 0.000869164 -0.001146105 -0.000206131 8 35 -0.000264522 -0.000218477 0.000154523 ------------------------------------------------------------------- Cartesian Forces: Max 0.002491949 RMS 0.001129405 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002372783 RMS 0.000822275 Search for a local minimum. Step number 18 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 11 12 13 14 15 16 17 18 DE= -1.14D-04 DEPred=-8.11D-05 R= 1.41D+00 TightC=F SS= 1.41D+00 RLast= 2.70D-02 DXNew= 1.7879D+00 8.1100D-02 Trust test= 1.41D+00 RLast= 2.70D-02 DXMaxT set to 1.06D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05109 0.08953 0.10517 0.10771 0.12180 Eigenvalues --- 0.16951 0.18582 0.18635 0.18689 0.19248 Eigenvalues --- 0.20418 0.20597 0.22691 0.36217 0.87125 Eigenvalues --- 0.87256 1.25727 2.70899 RFO step: Lambda=-5.30334862D-05 EMin= 5.10933422D-02 Quartic linear search produced a step of 0.69985. Iteration 1 RMS(Cart)= 0.00546874 RMS(Int)= 0.00001713 Iteration 2 RMS(Cart)= 0.00001935 RMS(Int)= 0.00000919 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000919 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94398 0.00211 0.00667 0.00121 0.00789 3.95187 R2 3.94240 0.00237 0.00675 0.00153 0.00829 3.95068 R3 4.33220 0.00110 -0.00517 0.00762 0.00246 4.33466 R4 4.34409 0.00072 -0.00563 0.00794 0.00231 4.34640 R5 3.94498 0.00223 0.00472 0.00199 0.00670 3.95168 R6 4.70840 -0.00090 -0.00294 -0.00157 -0.00451 4.70389 R7 4.70293 -0.00060 -0.00304 -0.00091 -0.00394 4.69899 R8 4.30305 -0.00003 -0.00080 -0.00124 -0.00204 4.30101 A1 1.63075 -0.00002 0.00649 -0.00201 0.00448 1.63524 A2 2.11253 0.00084 0.00061 0.00483 0.00543 2.11796 A3 1.91808 -0.00008 0.00300 -0.00173 0.00126 1.91934 A4 1.92371 -0.00007 0.00167 -0.00098 0.00069 1.92440 A5 1.92067 -0.00034 0.00025 -0.00220 -0.00197 1.91871 A6 1.92721 -0.00036 -0.00152 -0.00146 -0.00299 1.92421 A7 1.59114 -0.00032 -0.00553 0.00011 -0.00542 1.58571 A8 1.92083 -0.00057 0.00076 -0.00386 -0.00312 1.91771 A9 1.58984 -0.00031 -0.00540 -0.00012 -0.00552 1.58432 A10 1.91971 0.00000 0.00249 -0.00090 0.00158 1.92130 A11 1.92941 -0.00051 0.00044 -0.00315 -0.00273 1.92669 A12 2.10220 0.00105 0.00070 0.00614 0.00684 2.10904 A13 1.93399 -0.00005 -0.00047 0.00001 -0.00046 1.93353 A14 1.47146 0.00065 0.00444 0.00201 0.00646 1.47792 D1 -1.95561 0.00038 0.00060 0.00204 0.00265 -1.95296 D2 1.95902 -0.00040 -0.00312 -0.00116 -0.00428 1.95474 D3 -0.00041 0.00017 0.00071 0.00074 0.00144 0.00104 D4 -1.96090 0.00060 0.00086 0.00336 0.00421 -1.95669 D5 0.00041 -0.00017 -0.00071 -0.00074 -0.00145 -0.00104 D6 1.96645 -0.00035 -0.00295 -0.00094 -0.00389 1.96256 D7 1.95047 -0.00039 0.00062 -0.00267 -0.00205 1.94841 D8 -1.95311 0.00040 0.00162 0.00189 0.00349 -1.94962 D9 0.00038 -0.00015 -0.00066 -0.00069 -0.00134 -0.00096 D10 -0.00037 0.00015 0.00066 0.00069 0.00133 0.00096 D11 1.95313 -0.00068 -0.00067 -0.00408 -0.00474 1.94839 D12 -1.95346 0.00030 0.00030 0.00170 0.00200 -1.95146 Item Value Threshold Converged? Maximum Force 0.002373 0.000450 NO RMS Force 0.000822 0.000300 NO Maximum Displacement 0.012970 0.001800 NO RMS Displacement 0.005472 0.001200 NO Predicted change in Energy=-5.005273D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.591740 0.025151 1.559242 2 17 0 -0.540152 0.045183 -2.086310 3 17 0 2.413715 0.873610 -0.218043 4 17 0 3.267793 3.872777 -2.009427 5 13 0 0.121517 0.794051 -0.249996 6 13 0 2.481924 3.172563 -0.202501 7 35 0 -0.002083 3.280143 -0.238481 8 35 0 3.293739 3.916874 1.789262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.645972 0.000000 3 Cl 3.593242 3.591941 0.000000 4 Cl 6.514262 5.399706 3.596318 0.000000 5 Al 2.091240 2.090612 2.293801 4.740591 0.000000 6 Al 4.738919 4.739429 2.300018 2.091141 3.351283 7 Br 3.764900 3.764167 3.409971 3.765575 2.489189 8 Br 5.504123 6.686462 3.750357 3.799033 4.896284 6 7 8 6 Al 0.000000 7 Br 2.486596 0.000000 8 Br 2.275997 3.921685 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.576537 -2.239990 0.195946 2 17 0 3.392351 1.306393 0.421170 3 17 0 0.315386 0.054577 1.787656 4 17 0 -1.868719 2.519597 0.343057 5 13 0 1.989272 -0.233526 0.246026 6 13 0 -1.275805 0.519867 0.193386 7 35 0 0.408696 0.248702 -1.615505 8 35 0 -2.818397 -1.151909 0.117635 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5567491 0.2683318 0.2377446 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.9221163694 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= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 691 LenP2D= 4112. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.83D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\za511\3rdyearlab\MINI PROJECT\12-12-14\STRUCTURE 3\ZA_STRCUTURE3_OPTI_PPp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001095 -0.000143 0.000166 Ang= 0.13 deg. Keep R1 ints in memory in canonical form, NReq=31230093. 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) = -2352.41107218 A.U. after 8 cycles NFock= 8 Conv=0.50D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 691 LenP2D= 4112. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 -0.000025863 -0.000091203 0.000628047 2 17 -0.000103556 -0.000184769 -0.000848732 3 17 0.001167347 -0.000889975 -0.000114839 4 17 0.000135395 0.000050145 -0.001103023 5 13 -0.000761233 0.001089015 0.000181915 6 13 -0.000511942 0.000661969 0.001168529 7 35 0.000172219 -0.000526185 -0.000105587 8 35 -0.000072368 -0.000108999 0.000193691 ------------------------------------------------------------------- Cartesian Forces: Max 0.001168529 RMS 0.000605897 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001020811 RMS 0.000418305 Search for a local minimum. Step number 19 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 11 12 13 14 15 16 17 18 19 DE= -6.69D-05 DEPred=-5.01D-05 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 2.38D-02 DXNew= 1.7879D+00 7.1549D-02 Trust test= 1.34D+00 RLast= 2.38D-02 DXMaxT set to 1.06D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.05059 0.07197 0.10159 0.10771 0.13799 Eigenvalues --- 0.15067 0.17925 0.18533 0.18613 0.19102 Eigenvalues --- 0.19265 0.20565 0.22300 0.31731 0.87061 Eigenvalues --- 0.87138 1.25845 2.70977 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 RFO step: Lambda=-1.51890649D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.51503 -0.51503 Iteration 1 RMS(Cart)= 0.00454600 RMS(Int)= 0.00001307 Iteration 2 RMS(Cart)= 0.00001458 RMS(Int)= 0.00000594 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000594 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95187 0.00059 0.00406 -0.00098 0.00308 3.95495 R2 3.95068 0.00084 0.00427 -0.00070 0.00356 3.95425 R3 4.33466 0.00093 0.00127 0.00685 0.00811 4.34277 R4 4.34640 0.00066 0.00119 0.00721 0.00840 4.35481 R5 3.95168 0.00102 0.00345 0.00014 0.00359 3.95527 R6 4.70389 -0.00058 -0.00232 -0.00232 -0.00465 4.69924 R7 4.69899 -0.00022 -0.00203 -0.00163 -0.00366 4.69532 R8 4.30101 0.00011 -0.00105 0.00063 -0.00041 4.30060 A1 1.63524 -0.00062 0.00231 -0.00423 -0.00192 1.63332 A2 2.11796 0.00045 0.00280 0.00273 0.00553 2.12349 A3 1.91934 -0.00025 0.00065 -0.00218 -0.00153 1.91781 A4 1.92440 -0.00012 0.00036 -0.00106 -0.00071 1.92369 A5 1.91871 -0.00030 -0.00101 -0.00160 -0.00262 1.91609 A6 1.92421 -0.00018 -0.00154 -0.00036 -0.00191 1.92231 A7 1.58571 0.00034 -0.00279 0.00218 -0.00062 1.58510 A8 1.91771 -0.00050 -0.00161 -0.00305 -0.00467 1.91304 A9 1.58432 0.00031 -0.00284 0.00194 -0.00091 1.58341 A10 1.92130 -0.00015 0.00081 -0.00133 -0.00051 1.92078 A11 1.92669 -0.00037 -0.00140 -0.00227 -0.00369 1.92300 A12 2.10904 0.00063 0.00352 0.00376 0.00728 2.11632 A13 1.93353 -0.00005 -0.00024 0.00026 0.00002 1.93355 A14 1.47792 -0.00004 0.00333 0.00011 0.00344 1.48136 D1 -1.95296 0.00011 0.00136 0.00091 0.00227 -1.95069 D2 1.95474 -0.00002 -0.00220 0.00050 -0.00170 1.95304 D3 0.00104 0.00008 0.00074 0.00028 0.00102 0.00206 D4 -1.95669 0.00027 0.00217 0.00188 0.00404 -1.95265 D5 -0.00104 -0.00008 -0.00074 -0.00028 -0.00102 -0.00206 D6 1.96256 -0.00003 -0.00201 0.00056 -0.00144 1.96111 D7 1.94841 -0.00022 -0.00106 -0.00191 -0.00296 1.94545 D8 -1.94962 0.00014 0.00180 0.00064 0.00243 -1.94720 D9 -0.00096 -0.00007 -0.00069 -0.00026 -0.00095 -0.00191 D10 0.00096 0.00007 0.00069 0.00026 0.00095 0.00191 D11 1.94839 -0.00039 -0.00244 -0.00261 -0.00504 1.94335 D12 -1.95146 0.00011 0.00103 0.00085 0.00188 -1.94958 Item Value Threshold Converged? Maximum Force 0.001021 0.000450 NO RMS Force 0.000418 0.000300 NO Maximum Displacement 0.010358 0.001800 NO RMS Displacement 0.004550 0.001200 NO Predicted change in Energy=-2.147519D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.591384 0.027290 1.562971 2 17 0 -0.538097 0.049420 -2.091266 3 17 0 2.416664 0.871302 -0.218052 4 17 0 3.262312 3.869000 -2.014586 5 13 0 0.120091 0.793953 -0.249797 6 13 0 2.482925 3.174746 -0.200368 7 35 0 0.000696 3.277790 -0.238436 8 35 0 3.291509 3.916851 1.793281 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.654693 0.000000 3 Cl 3.596214 3.593748 0.000000 4 Cl 6.512191 5.388709 3.595670 0.000000 5 Al 2.092869 2.092498 2.298094 4.737504 0.000000 6 Al 4.739960 4.740224 2.304464 2.093041 3.354639 7 Br 3.763160 3.761070 3.410058 3.760635 2.486730 8 Br 5.500780 6.686748 3.753156 3.808279 4.897402 6 7 8 6 Al 0.000000 7 Br 2.484658 0.000000 8 Br 2.275777 3.919913 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.569825 -2.247209 0.195947 2 17 0 3.391689 1.306984 0.417379 3 17 0 0.315339 0.056251 1.790975 4 17 0 -1.856449 2.527311 0.339753 5 13 0 1.989856 -0.236893 0.244594 6 13 0 -1.277540 0.521362 0.191924 7 35 0 0.408294 0.246518 -1.612502 8 35 0 -2.819922 -1.150370 0.117541 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5557092 0.2687175 0.2377287 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.5139249907 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= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.84D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\za511\3rdyearlab\MINI PROJECT\12-12-14\STRUCTURE 3\ZA_STRCUTURE3_OPTI_PPp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000463 -0.000064 0.000811 Ang= 0.11 deg. Keep R1 ints in memory in canonical form, NReq=31230093. 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) = -2352.41109907 A.U. after 8 cycles NFock= 8 Conv=0.39D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000079686 0.000029523 0.000025011 2 17 -0.000016401 -0.000073064 -0.000163472 3 17 0.000549612 -0.000317408 -0.000014699 4 17 0.000061971 0.000009933 -0.000414627 5 13 -0.000229085 0.000602238 0.000054898 6 13 -0.000254424 -0.000058601 0.000467072 7 35 -0.000193985 -0.000157959 -0.000019731 8 35 0.000002624 -0.000034661 0.000065548 ------------------------------------------------------------------- Cartesian Forces: Max 0.000602238 RMS 0.000240836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000503379 RMS 0.000197677 Search for a local minimum. Step number 20 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 11 12 13 14 15 16 17 18 19 20 DE= -2.69D-05 DEPred=-2.15D-05 R= 1.25D+00 TightC=F SS= 1.41D+00 RLast= 2.07D-02 DXNew= 1.7879D+00 6.2201D-02 Trust test= 1.25D+00 RLast= 2.07D-02 DXMaxT set to 1.06D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.05058 0.06303 0.09899 0.10771 0.11790 Eigenvalues --- 0.14976 0.17634 0.18519 0.18600 0.19044 Eigenvalues --- 0.19205 0.20571 0.22413 0.30237 0.86810 Eigenvalues --- 0.87137 1.25904 2.70926 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 RFO step: Lambda=-3.05504079D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.65644 -0.95801 0.30157 Iteration 1 RMS(Cart)= 0.00257650 RMS(Int)= 0.00000445 Iteration 2 RMS(Cart)= 0.00000443 RMS(Int)= 0.00000383 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95495 -0.00002 -0.00036 0.00075 0.00039 3.95534 R2 3.95425 0.00017 -0.00016 0.00092 0.00076 3.95500 R3 4.34277 0.00030 0.00458 -0.00054 0.00405 4.34682 R4 4.35481 0.00007 0.00482 -0.00067 0.00415 4.35896 R5 3.95527 0.00039 0.00034 0.00083 0.00117 3.95644 R6 4.69924 -0.00031 -0.00169 -0.00045 -0.00214 4.69710 R7 4.69532 0.00005 -0.00121 -0.00021 -0.00142 4.69390 R8 4.30060 0.00005 0.00034 -0.00055 -0.00021 4.30039 A1 1.63332 -0.00050 -0.00261 -0.00098 -0.00358 1.62974 A2 2.12349 0.00010 0.00199 -0.00059 0.00140 2.12489 A3 1.91781 -0.00019 -0.00139 -0.00025 -0.00163 1.91618 A4 1.92369 -0.00008 -0.00067 0.00006 -0.00061 1.92308 A5 1.91609 -0.00014 -0.00113 -0.00002 -0.00114 1.91494 A6 1.92231 -0.00003 -0.00035 0.00025 -0.00010 1.92221 A7 1.58510 0.00042 0.00123 0.00099 0.00222 1.58732 A8 1.91304 -0.00026 -0.00212 -0.00031 -0.00243 1.91061 A9 1.58341 0.00039 0.00107 0.00096 0.00203 1.58543 A10 1.92078 -0.00011 -0.00081 0.00002 -0.00079 1.91999 A11 1.92300 -0.00017 -0.00160 -0.00002 -0.00161 1.92140 A12 2.11632 0.00021 0.00272 -0.00031 0.00241 2.11873 A13 1.93355 -0.00003 0.00016 -0.00001 0.00015 1.93370 A14 1.48136 -0.00031 0.00031 -0.00097 -0.00067 1.48069 D1 -1.95069 -0.00003 0.00069 -0.00047 0.00022 -1.95047 D2 1.95304 0.00013 0.00018 0.00060 0.00077 1.95381 D3 0.00206 0.00001 0.00023 -0.00005 0.00018 0.00224 D4 -1.95265 0.00005 0.00138 -0.00025 0.00114 -1.95152 D5 -0.00206 -0.00001 -0.00023 0.00005 -0.00018 -0.00224 D6 1.96111 0.00009 0.00023 0.00043 0.00066 1.96177 D7 1.94545 -0.00007 -0.00133 0.00019 -0.00114 1.94431 D8 -1.94720 -0.00003 0.00054 -0.00036 0.00019 -1.94701 D9 -0.00191 -0.00001 -0.00022 0.00005 -0.00017 -0.00208 D10 0.00191 0.00001 0.00022 -0.00005 0.00017 0.00208 D11 1.94335 -0.00013 -0.00188 -0.00001 -0.00189 1.94146 D12 -1.94958 -0.00002 0.00063 -0.00046 0.00017 -1.94942 Item Value Threshold Converged? Maximum Force 0.000503 0.000450 NO RMS Force 0.000198 0.000300 YES Maximum Displacement 0.006257 0.001800 NO RMS Displacement 0.002579 0.001200 NO Predicted change in Energy=-4.054182D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.589636 0.029606 1.563588 2 17 0 -0.536462 0.051345 -2.092612 3 17 0 2.419368 0.868849 -0.217885 4 17 0 3.259001 3.866312 -2.016140 5 13 0 0.120523 0.795689 -0.250183 6 13 0 2.481693 3.174592 -0.199349 7 35 0 0.000262 3.278348 -0.238378 8 35 0 3.289965 3.915611 1.794706 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.656651 0.000000 3 Cl 3.596120 3.594419 0.000000 4 Cl 6.507439 5.381947 3.594925 0.000000 5 Al 2.093077 2.092898 2.300236 4.732587 0.000000 6 Al 4.736237 4.737971 2.306660 2.093660 3.352147 7 Br 3.761567 3.760293 3.414408 3.758393 2.485598 8 Br 5.495976 6.684709 3.753828 3.811290 4.894982 6 7 8 6 Al 0.000000 7 Br 2.483906 0.000000 8 Br 2.275669 3.919397 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.564093 -2.249891 0.195632 2 17 0 3.390925 1.305156 0.417177 3 17 0 0.314946 0.055865 1.794664 4 17 0 -1.849170 2.530193 0.339401 5 13 0 1.988029 -0.238223 0.243732 6 13 0 -1.276383 0.521872 0.191171 7 35 0 0.408301 0.246150 -1.613158 8 35 0 -2.819870 -1.148720 0.117427 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5550557 0.2689850 0.2379503 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.5097002138 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= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.82D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\za511\3rdyearlab\MINI PROJECT\12-12-14\STRUCTURE 3\ZA_STRCUTURE3_OPTI_PPp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000018 -0.000003 0.000526 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=31230093. 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) = -2352.41110444 A.U. after 7 cycles NFock= 7 Conv=0.76D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000053125 0.000036926 -0.000052203 2 17 -0.000011735 -0.000029529 -0.000024308 3 17 0.000059679 0.000167250 0.000003948 4 17 0.000034289 0.000019277 -0.000204450 5 13 0.000049807 0.000308370 0.000011883 6 13 -0.000011463 -0.000358667 0.000225141 7 35 -0.000187020 -0.000147859 0.000000283 8 35 0.000013317 0.000004233 0.000039706 ------------------------------------------------------------------- Cartesian Forces: Max 0.000358667 RMS 0.000132161 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000260049 RMS 0.000098330 Search for a local minimum. Step number 21 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 11 12 13 14 15 16 17 18 19 20 21 DE= -5.37D-06 DEPred=-4.05D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 9.66D-03 DXNew= 1.7879D+00 2.8977D-02 Trust test= 1.32D+00 RLast= 9.66D-03 DXMaxT set to 1.06D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 ITU= 0 Eigenvalues --- 0.04966 0.06249 0.09935 0.10774 0.11028 Eigenvalues --- 0.15535 0.17472 0.18535 0.18609 0.19084 Eigenvalues --- 0.19238 0.20583 0.22349 0.25969 0.85903 Eigenvalues --- 0.87138 1.25502 2.70519 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 RFO step: Lambda=-5.70075042D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.57804 -0.83743 0.35975 -0.10036 Iteration 1 RMS(Cart)= 0.00120303 RMS(Int)= 0.00000105 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000100 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95534 -0.00008 0.00022 -0.00022 0.00000 3.95534 R2 3.95500 0.00004 0.00034 -0.00010 0.00024 3.95525 R3 4.34682 -0.00003 0.00048 -0.00069 -0.00020 4.34661 R4 4.35896 -0.00026 0.00045 -0.00079 -0.00034 4.35861 R5 3.95644 0.00020 0.00042 0.00009 0.00051 3.95695 R6 4.69710 -0.00022 -0.00048 -0.00057 -0.00106 4.69604 R7 4.69390 0.00012 -0.00027 -0.00030 -0.00057 4.69333 R8 4.30039 0.00004 -0.00022 0.00073 0.00052 4.30091 A1 1.62974 -0.00015 -0.00112 -0.00008 -0.00120 1.62854 A2 2.12489 0.00002 -0.00008 0.00026 0.00018 2.12507 A3 1.91618 -0.00008 -0.00042 -0.00026 -0.00068 1.91550 A4 1.92308 -0.00004 -0.00010 -0.00022 -0.00032 1.92276 A5 1.91494 -0.00003 -0.00018 0.00000 -0.00019 1.91476 A6 1.92221 0.00001 0.00014 0.00002 0.00016 1.92237 A7 1.58732 0.00017 0.00090 0.00016 0.00106 1.58837 A8 1.91061 -0.00010 -0.00051 -0.00045 -0.00096 1.90965 A9 1.58543 0.00014 0.00085 0.00012 0.00097 1.58640 A10 1.91999 -0.00002 -0.00017 0.00010 -0.00007 1.91992 A11 1.92140 -0.00008 -0.00025 -0.00049 -0.00074 1.92065 A12 2.11873 0.00008 0.00019 0.00056 0.00075 2.11948 A13 1.93370 -0.00001 0.00003 0.00003 0.00006 1.93376 A14 1.48069 -0.00017 -0.00063 -0.00020 -0.00083 1.47986 D1 -1.95047 -0.00001 -0.00019 0.00023 0.00004 -1.95043 D2 1.95381 0.00007 0.00045 0.00010 0.00055 1.95436 D3 0.00224 0.00000 -0.00001 0.00001 0.00000 0.00224 D4 -1.95152 0.00004 0.00003 0.00054 0.00057 -1.95094 D5 -0.00224 0.00000 0.00001 -0.00001 0.00000 -0.00224 D6 1.96177 0.00005 0.00037 0.00008 0.00045 1.96222 D7 1.94431 -0.00003 -0.00009 -0.00026 -0.00035 1.94396 D8 -1.94701 -0.00004 -0.00017 -0.00007 -0.00025 -1.94726 D9 -0.00208 0.00000 0.00001 -0.00001 0.00000 -0.00208 D10 0.00208 0.00000 -0.00001 0.00001 0.00000 0.00208 D11 1.94146 -0.00006 -0.00026 -0.00051 -0.00077 1.94069 D12 -1.94942 -0.00003 -0.00019 -0.00015 -0.00034 -1.94976 Item Value Threshold Converged? Maximum Force 0.000260 0.000450 YES RMS Force 0.000098 0.000300 YES Maximum Displacement 0.003059 0.001800 NO RMS Displacement 0.001203 0.001200 NO Predicted change in Energy=-5.511128D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.588476 0.030673 1.563486 2 17 0 -0.535631 0.052044 -2.093018 3 17 0 2.419933 0.868408 -0.217801 4 17 0 3.257461 3.864693 -2.016688 5 13 0 0.121155 0.796719 -0.250505 6 13 0 2.480952 3.174001 -0.198855 7 35 0 -0.000127 3.278767 -0.238285 8 35 0 3.289446 3.915047 1.795412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.656948 0.000000 3 Cl 3.595178 3.594197 0.000000 4 Cl 6.504505 5.378630 3.593768 0.000000 5 Al 2.093076 2.093027 2.300128 4.729512 0.000000 6 Al 4.733682 4.736479 2.306478 2.093929 3.350042 7 Br 3.760671 3.760125 3.415691 3.757381 2.485039 8 Br 5.493672 6.683853 3.753810 3.812567 4.893651 6 7 8 6 Al 0.000000 7 Br 2.483603 0.000000 8 Br 2.275943 3.919447 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.561054 -2.250980 0.195827 2 17 0 3.390751 1.303709 0.417322 3 17 0 0.314779 0.055717 1.795423 4 17 0 -1.845291 2.531496 0.339475 5 13 0 1.986749 -0.238801 0.243531 6 13 0 -1.275312 0.522108 0.191077 7 35 0 0.408379 0.245879 -1.613685 8 35 0 -2.820113 -1.147650 0.117494 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5548639 0.2691216 0.2380746 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.6212629920 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= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.80D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\za511\3rdyearlab\MINI PROJECT\12-12-14\STRUCTURE 3\ZA_STRCUTURE3_OPTI_PPp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000018 0.000001 0.000301 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=31230093. 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) = -2352.41110549 A.U. after 7 cycles NFock= 7 Conv=0.24D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000031288 0.000026654 -0.000045276 2 17 -0.000006464 -0.000010661 0.000010175 3 17 0.000014243 0.000214861 0.000011502 4 17 0.000025836 0.000024165 -0.000121341 5 13 0.000009069 0.000184656 -0.000012466 6 13 0.000118274 -0.000292281 0.000186440 7 35 -0.000181268 -0.000137364 0.000006093 8 35 -0.000010978 -0.000010028 -0.000035127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292281 RMS 0.000109584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000243737 RMS 0.000067963 Search for a local minimum. Step number 22 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 11 12 13 14 15 16 17 18 19 20 21 22 DE= -1.05D-06 DEPred=-5.51D-07 R= 1.90D+00 TightC=F SS= 1.41D+00 RLast= 3.29D-03 DXNew= 1.7879D+00 9.8645D-03 Trust test= 1.90D+00 RLast= 3.29D-03 DXMaxT set to 1.06D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 ITU= 1 0 Eigenvalues --- 0.05076 0.06096 0.08841 0.10194 0.10957 Eigenvalues --- 0.13918 0.16506 0.18481 0.18593 0.19058 Eigenvalues --- 0.19178 0.19552 0.20920 0.22783 0.83140 Eigenvalues --- 0.87164 1.22459 2.68539 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-3.08665857D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.96147 -0.87846 -0.27178 0.27778 -0.08901 Iteration 1 RMS(Cart)= 0.00109161 RMS(Int)= 0.00000129 Iteration 2 RMS(Cart)= 0.00000030 RMS(Int)= 0.00000126 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95534 -0.00006 0.00015 -0.00019 -0.00004 3.95530 R2 3.95525 0.00000 0.00036 -0.00014 0.00022 3.95547 R3 4.34661 -0.00001 -0.00117 -0.00011 -0.00128 4.34533 R4 4.35861 -0.00024 -0.00137 -0.00021 -0.00158 4.35703 R5 3.95695 0.00012 0.00050 0.00007 0.00058 3.95753 R6 4.69604 -0.00017 -0.00072 0.00021 -0.00051 4.69554 R7 4.69333 0.00016 -0.00033 0.00049 0.00017 4.69350 R8 4.30091 -0.00004 0.00038 -0.00078 -0.00040 4.30050 A1 1.62854 -0.00003 -0.00069 0.00011 -0.00058 1.62796 A2 2.12507 0.00000 -0.00027 0.00028 0.00001 2.12508 A3 1.91550 -0.00004 -0.00038 -0.00021 -0.00059 1.91492 A4 1.92276 -0.00003 -0.00016 -0.00021 -0.00038 1.92238 A5 1.91476 0.00000 0.00005 0.00002 0.00006 1.91482 A6 1.92237 0.00001 0.00024 0.00002 0.00026 1.92263 A7 1.58837 0.00007 0.00083 0.00002 0.00085 1.58923 A8 1.90965 -0.00003 -0.00052 -0.00024 -0.00077 1.90888 A9 1.58640 0.00004 0.00078 -0.00002 0.00076 1.58716 A10 1.91992 0.00000 0.00010 0.00006 0.00016 1.92008 A11 1.92065 -0.00003 -0.00039 -0.00035 -0.00074 1.91991 A12 2.11948 0.00002 0.00016 0.00041 0.00057 2.12005 A13 1.93376 0.00000 0.00003 0.00002 0.00004 1.93381 A14 1.47986 -0.00008 -0.00093 -0.00011 -0.00103 1.47883 D1 -1.95043 0.00000 -0.00014 0.00022 0.00008 -1.95035 D2 1.95436 0.00004 0.00054 0.00000 0.00054 1.95490 D3 0.00224 -0.00001 -0.00005 -0.00003 -0.00008 0.00216 D4 -1.95094 0.00003 0.00026 0.00045 0.00071 -1.95023 D5 -0.00224 0.00001 0.00005 0.00003 0.00008 -0.00216 D6 1.96222 0.00002 0.00041 0.00005 0.00046 1.96268 D7 1.94396 -0.00001 -0.00006 -0.00022 -0.00028 1.94368 D8 -1.94726 -0.00003 -0.00037 0.00000 -0.00037 -1.94763 D9 -0.00208 0.00001 0.00005 0.00003 0.00008 -0.00201 D10 0.00208 -0.00001 -0.00005 -0.00003 -0.00008 0.00200 D11 1.94069 -0.00003 -0.00037 -0.00035 -0.00072 1.93997 D12 -1.94976 -0.00003 -0.00049 -0.00009 -0.00058 -1.95033 Item Value Threshold Converged? Maximum Force 0.000244 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.002983 0.001800 NO RMS Displacement 0.001092 0.001200 YES Predicted change in Energy=-3.986971D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.587299 0.031522 1.563243 2 17 0 -0.534834 0.052494 -2.093361 3 17 0 2.419992 0.868521 -0.217600 4 17 0 3.256206 3.863114 -2.017063 5 13 0 0.121875 0.797629 -0.250876 6 13 0 2.480422 3.173288 -0.198239 7 35 0 -0.000684 3.279343 -0.238054 8 35 0 3.289036 3.914441 1.795696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.657040 0.000000 3 Cl 3.593852 3.593796 0.000000 4 Cl 6.501709 5.375744 3.592340 0.000000 5 Al 2.093053 2.093142 2.299451 4.726590 0.000000 6 Al 4.731218 4.735252 2.305641 2.094235 3.348026 7 Br 3.759937 3.760323 3.416454 3.756727 2.484772 8 Br 5.491545 6.682917 3.753163 3.813246 4.892227 6 7 8 6 Al 0.000000 7 Br 2.483691 0.000000 8 Br 2.275729 3.919407 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.558456 -2.251682 0.196291 2 17 0 3.390578 1.302542 0.417670 3 17 0 0.314531 0.055536 1.795452 4 17 0 -1.842008 2.532414 0.339662 5 13 0 1.985521 -0.239125 0.243536 6 13 0 -1.274413 0.522037 0.191202 7 35 0 0.408426 0.245476 -1.614425 8 35 0 -2.820165 -1.146551 0.117686 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5547592 0.2692484 0.2382035 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.7695437151 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= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.78D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\za511\3rdyearlab\MINI PROJECT\12-12-14\STRUCTURE 3\ZA_STRCUTURE3_OPTI_PPp.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000035 0.000003 0.000249 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=31230093. 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) = -2352.41110605 A.U. after 7 cycles NFock= 7 Conv=0.16D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000009225 0.000010966 -0.000027370 2 17 0.000003912 0.000008200 0.000037554 3 17 0.000075957 0.000147324 0.000014322 4 17 0.000012255 0.000020023 -0.000036105 5 13 -0.000122344 0.000117732 -0.000035568 6 13 0.000155192 -0.000159472 0.000037593 7 35 -0.000143755 -0.000156850 0.000006894 8 35 0.000009558 0.000012078 0.000002681 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159472 RMS 0.000081282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000158550 RMS 0.000049885 Search for a local minimum. Step number 23 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 11 12 13 14 15 16 17 18 19 20 21 22 23 DE= -5.66D-07 DEPred=-3.99D-07 R= 1.42D+00 Trust test= 1.42D+00 RLast= 3.44D-03 DXMaxT set to 1.06D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 ITU= 0 1 0 Eigenvalues --- 0.05033 0.05631 0.06943 0.10381 0.11064 Eigenvalues --- 0.12138 0.15818 0.18486 0.18613 0.19055 Eigenvalues --- 0.19196 0.20092 0.21569 0.22775 0.81360 Eigenvalues --- 0.87228 1.20351 2.66846 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 19 RFO step: Lambda=-8.38827262D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.09605 0.09555 -0.29499 0.11654 -0.01315 Iteration 1 RMS(Cart)= 0.00018742 RMS(Int)= 0.00000015 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95530 -0.00003 0.00000 -0.00007 -0.00007 3.95523 R2 3.95547 -0.00004 0.00004 -0.00007 -0.00003 3.95544 R3 4.34533 0.00009 -0.00047 0.00008 -0.00040 4.34494 R4 4.35703 -0.00013 -0.00054 -0.00001 -0.00054 4.35649 R5 3.95753 0.00004 0.00008 0.00005 0.00013 3.95766 R6 4.69554 -0.00015 -0.00009 -0.00013 -0.00022 4.69531 R7 4.69350 0.00016 0.00001 0.00014 0.00014 4.69364 R8 4.30050 0.00001 0.00008 0.00000 0.00008 4.30059 A1 1.62796 0.00003 0.00006 0.00002 0.00008 1.62805 A2 2.12508 -0.00001 -0.00004 -0.00001 -0.00005 2.12503 A3 1.91492 0.00000 -0.00004 -0.00006 -0.00010 1.91481 A4 1.92238 0.00000 -0.00004 -0.00006 -0.00010 1.92228 A5 1.91482 0.00002 0.00005 0.00006 0.00012 1.91493 A6 1.92263 0.00001 0.00004 0.00008 0.00012 1.92275 A7 1.58923 -0.00002 0.00005 -0.00001 0.00004 1.58927 A8 1.90888 0.00002 -0.00007 0.00001 -0.00006 1.90882 A9 1.58716 -0.00004 0.00004 -0.00005 -0.00001 1.58715 A10 1.92008 0.00002 0.00008 0.00007 0.00015 1.92023 A11 1.91991 0.00000 -0.00010 -0.00007 -0.00017 1.91974 A12 2.12005 -0.00001 0.00005 -0.00001 0.00004 2.12009 A13 1.93381 0.00001 0.00000 0.00004 0.00004 1.93385 A14 1.47883 0.00002 -0.00014 0.00004 -0.00011 1.47872 D1 -1.95035 0.00000 0.00002 0.00001 0.00004 -1.95031 D2 1.95490 0.00000 0.00006 0.00004 0.00009 1.95500 D3 0.00216 -0.00001 -0.00001 -0.00006 -0.00007 0.00208 D4 -1.95023 0.00002 0.00011 0.00016 0.00027 -1.94996 D5 -0.00216 0.00001 0.00001 0.00006 0.00007 -0.00208 D6 1.96268 0.00001 0.00004 0.00010 0.00014 1.96282 D7 1.94368 0.00000 -0.00002 -0.00003 -0.00004 1.94364 D8 -1.94763 -0.00001 -0.00007 -0.00002 -0.00009 -1.94772 D9 -0.00201 0.00001 0.00001 0.00005 0.00007 -0.00194 D10 0.00200 -0.00001 -0.00001 -0.00005 -0.00007 0.00193 D11 1.93997 0.00000 -0.00009 -0.00008 -0.00017 1.93981 D12 -1.95033 -0.00002 -0.00011 -0.00012 -0.00023 -1.95056 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.000452 0.001800 YES RMS Displacement 0.000187 0.001200 YES Predicted change in Energy=-5.937165D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 2.0931 -DE/DX = 0.0 ! ! R2 R(2,5) 2.0931 -DE/DX = 0.0 ! ! R3 R(3,5) 2.2995 -DE/DX = 0.0001 ! ! R4 R(3,6) 2.3056 -DE/DX = -0.0001 ! ! R5 R(4,6) 2.0942 -DE/DX = 0.0 ! ! R6 R(5,7) 2.4848 -DE/DX = -0.0002 ! ! R7 R(6,7) 2.4837 -DE/DX = 0.0002 ! ! R8 R(6,8) 2.2757 -DE/DX = 0.0 ! ! A1 A(5,3,6) 93.2753 -DE/DX = 0.0 ! ! A2 A(1,5,2) 121.7583 -DE/DX = 0.0 ! ! A3 A(1,5,3) 109.7166 -DE/DX = 0.0 ! ! A4 A(1,5,7) 110.1445 -DE/DX = 0.0 ! ! A5 A(2,5,3) 109.7109 -DE/DX = 0.0 ! ! A6 A(2,5,7) 110.1585 -DE/DX = 0.0 ! ! A7 A(3,5,7) 91.056 -DE/DX = 0.0 ! ! A8 A(3,6,4) 109.371 -DE/DX = 0.0 ! ! A9 A(3,6,7) 90.9378 -DE/DX = 0.0 ! ! A10 A(3,6,8) 110.0124 -DE/DX = 0.0 ! ! A11 A(4,6,7) 110.0027 -DE/DX = 0.0 ! ! A12 A(4,6,8) 121.4698 -DE/DX = 0.0 ! ! A13 A(7,6,8) 110.799 -DE/DX = 0.0 ! ! A14 A(5,7,6) 84.7307 -DE/DX = 0.0 ! ! D1 D(6,3,5,1) -111.7466 -DE/DX = 0.0 ! ! D2 D(6,3,5,2) 112.0077 -DE/DX = 0.0 ! ! D3 D(6,3,5,7) 0.1235 -DE/DX = 0.0 ! ! D4 D(5,3,6,4) -111.7402 -DE/DX = 0.0 ! ! D5 D(5,3,6,7) -0.1235 -DE/DX = 0.0 ! ! D6 D(5,3,6,8) 112.4532 -DE/DX = 0.0 ! ! D7 D(1,5,7,6) 111.3648 -DE/DX = 0.0 ! ! D8 D(2,5,7,6) -111.5909 -DE/DX = 0.0 ! ! D9 D(3,5,7,6) -0.1149 -DE/DX = 0.0 ! ! D10 D(3,6,7,5) 0.1146 -DE/DX = 0.0 ! ! D11 D(4,6,7,5) 111.1524 -DE/DX = 0.0 ! ! D12 D(8,6,7,5) -111.7458 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 -0.587299 0.031522 1.563243 2 17 0 -0.534834 0.052494 -2.093361 3 17 0 2.419992 0.868521 -0.217600 4 17 0 3.256206 3.863114 -2.017063 5 13 0 0.121875 0.797629 -0.250876 6 13 0 2.480422 3.173288 -0.198239 7 35 0 -0.000684 3.279343 -0.238054 8 35 0 3.289036 3.914441 1.795696 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 3.657040 0.000000 3 Cl 3.593852 3.593796 0.000000 4 Cl 6.501709 5.375744 3.592340 0.000000 5 Al 2.093053 2.093142 2.299451 4.726590 0.000000 6 Al 4.731218 4.735252 2.305641 2.094235 3.348026 7 Br 3.759937 3.760323 3.416454 3.756727 2.484772 8 Br 5.491545 6.682917 3.753163 3.813246 4.892227 6 7 8 6 Al 0.000000 7 Br 2.483691 0.000000 8 Br 2.275729 3.919407 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 2.558456 -2.251682 0.196291 2 17 0 3.390578 1.302542 0.417670 3 17 0 0.314531 0.055536 1.795452 4 17 0 -1.842008 2.532414 0.339662 5 13 0 1.985521 -0.239125 0.243536 6 13 0 -1.274413 0.522037 0.191202 7 35 0 0.408426 0.245476 -1.614425 8 35 0 -2.820165 -1.146551 0.117686 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5547592 0.2692484 0.2382035 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.59192-101.53746-101.53711-101.53705 -56.16135 Alpha occ. eigenvalues -- -56.16115 -9.52759 -9.47123 -9.47087 -9.47083 Alpha occ. eigenvalues -- -7.28570 -7.28462 -7.28125 -7.23087 -7.23051 Alpha occ. eigenvalues -- -7.23046 -7.22618 -7.22597 -7.22583 -7.22577 Alpha occ. eigenvalues -- -7.22562 -7.22557 -4.25038 -4.24910 -2.80430 Alpha occ. eigenvalues -- -2.80356 -2.80329 -2.80239 -2.80172 -2.80034 Alpha occ. eigenvalues -- -0.90096 -0.84317 -0.83839 -0.83125 -0.82861 Alpha occ. eigenvalues -- -0.77968 -0.50585 -0.49655 -0.44595 -0.43209 Alpha occ. eigenvalues -- -0.42671 -0.40573 -0.39822 -0.39204 -0.38529 Alpha occ. eigenvalues -- -0.36604 -0.35886 -0.35623 -0.35050 -0.34867 Alpha occ. eigenvalues -- -0.34406 -0.33885 -0.32216 -0.31880 Alpha virt. eigenvalues -- -0.06709 -0.05440 -0.03098 0.01316 0.01830 Alpha virt. eigenvalues -- 0.02906 0.02970 0.04923 0.08646 0.11695 Alpha virt. eigenvalues -- 0.13433 0.14711 0.15640 0.17576 0.18223 Alpha virt. eigenvalues -- 0.20603 0.29665 0.32479 0.33242 0.33570 Alpha virt. eigenvalues -- 0.33703 0.34489 0.36739 0.39380 0.39717 Alpha virt. eigenvalues -- 0.43014 0.43552 0.44034 0.46699 0.47136 Alpha virt. eigenvalues -- 0.49452 0.50949 0.51702 0.53546 0.53890 Alpha virt. eigenvalues -- 0.56049 0.57057 0.58868 0.59672 0.60934 Alpha virt. eigenvalues -- 0.61460 0.62794 0.64015 0.64544 0.65303 Alpha virt. eigenvalues -- 0.66665 0.68785 0.74503 0.81038 0.82815 Alpha virt. eigenvalues -- 0.83889 0.85053 0.85177 0.85416 0.85529 Alpha virt. eigenvalues -- 0.85959 0.87221 0.91809 0.92471 0.93957 Alpha virt. eigenvalues -- 0.96226 0.97561 1.00931 1.05249 1.09454 Alpha virt. eigenvalues -- 1.23105 1.24789 1.27579 19.27182 19.58458 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.822927 -0.017273 -0.018463 -0.000002 0.417664 -0.004028 2 Cl -0.017273 16.823102 -0.018378 0.000042 0.418331 -0.004085 3 Cl -0.018463 -0.018378 16.897155 -0.018462 0.197322 0.190565 4 Cl -0.000002 0.000042 -0.018462 16.829463 -0.004826 0.413518 5 Al 0.417664 0.418331 0.197322 -0.004826 11.287559 -0.041134 6 Al -0.004028 -0.004085 0.190565 0.413518 -0.041134 11.308378 7 Br -0.017860 -0.017756 -0.048772 -0.017860 0.219411 0.217672 8 Br 0.000021 -0.000002 -0.018323 -0.017222 -0.002361 0.443664 7 8 1 Cl -0.017860 0.000021 2 Cl -0.017756 -0.000002 3 Cl -0.048772 -0.018323 4 Cl -0.017860 -0.017222 5 Al 0.219411 -0.002361 6 Al 0.217672 0.443664 7 Br 6.802512 -0.018000 8 Br -0.018000 6.762102 Mulliken charges: 1 1 Cl -0.182984 2 Cl -0.183981 3 Cl -0.162643 4 Cl -0.184651 5 Al 0.508033 6 Al 0.475451 7 Br -0.119346 8 Br -0.149878 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.182984 2 Cl -0.183981 3 Cl -0.162643 4 Cl -0.184651 5 Al 0.508033 6 Al 0.475451 7 Br -0.119346 8 Br -0.149878 Electronic spatial extent (au): = 3152.6348 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1190 Y= 0.0688 Z= 0.0409 Tot= 0.1434 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.2225 YY= -114.3312 ZZ= -103.5587 XY= 0.2062 XZ= -0.2808 YZ= -0.5790 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8517 YY= -2.9604 ZZ= 7.8121 XY= 0.2062 XZ= -0.2808 YZ= -0.5790 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -90.3602 YYY= -34.5402 ZZZ= -48.6445 XYY= -30.1896 XXY= -11.2595 XXZ= -21.1701 XZZ= -26.3607 YZZ= -10.2069 YYZ= -19.2204 XYZ= 0.1733 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3050.4800 YYYY= -1301.0432 ZZZZ= -635.8259 XXXY= 117.6091 XXXZ= -41.5201 YYYX= 138.9365 YYYZ= -17.7122 ZZZX= -32.3597 ZZZY= -18.9634 XXYY= -733.8399 XXZZ= -583.3216 YYZZ= -327.4722 XXYZ= -8.3892 YYXZ= -10.7373 ZZXY= 33.8869 N-N= 7.907695437151D+02 E-N=-7.165593517660D+03 KE= 2.329886529250D+03 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RB3LYP|Gen|Al2Br2Cl4|ZA511|12-Dec- 2014|0||# opt b3lyp/gen geom=connectivity gfinput integral=grid=ultraf ine pseudo=read||ZA STRCUTURE 3 OPTI PPP||0,1|Cl,-0.5872991354,0.03152 19081,1.5632425022|Cl,-0.5348336263,0.0524942519,-2.0933612783|Cl,2.41 99921526,0.8685206704,-0.2176004715|Cl,3.2562058154,3.863114178,-2.017 0626305|Al,0.1218747575,0.7976286223,-0.2508758129|Al,2.4804222329,3.1 732883494,-0.1982390283|Br,-0.0006844399,3.2793427066,-0.2380537873|Br ,3.2890359132,3.9144407832,1.7956963466||Version=EM64W-G09RevD.01|Stat e=1-A|HF=-2352.4111061|RMSD=1.645e-009|RMSF=8.128e-005|Dipole=-0.01799 96,-0.0371924,-0.0384082|Quadrupole=1.1014195,1.1370329,-2.2384524,-4. 7167916,-0.1231781,-0.1596866|PG=C01 [X(Al2Br2Cl4)]||@ If your ship doesn't come in, swim out to it! -- Jonathan Winters Job cpu time: 0 days 0 hours 6 minutes 4.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 12 19:17:25 2014.