Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1960. 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 4\ZA_ STRCUTURE4_OPTI_PP.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 STRUCTURE 3 OPTI PP ---------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Cl 0. 2.10693 -1.97247 Cl 0. -2.10693 -1.97247 Cl -1.0912 0. -0.53497 Al 0. -1.09109 -0.53504 Al 0. 1.09109 -0.53504 Cl 1.0912 0. -0.53497 Br 0. -2.47061 1.41663 Br 0. 2.47061 1.41663 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 1.7602 estimate D2E/DX2 ! ! R2 R(2,4) 1.7602 estimate D2E/DX2 ! ! R3 R(3,4) 1.5431 estimate D2E/DX2 ! ! R4 R(3,5) 1.5431 estimate D2E/DX2 ! ! R5 R(4,6) 1.5431 estimate D2E/DX2 ! ! R6 R(4,7) 2.39 estimate D2E/DX2 ! ! R7 R(5,6) 1.5431 estimate D2E/DX2 ! ! R8 R(5,8) 2.39 estimate D2E/DX2 ! ! A1 A(4,3,5) 89.9943 estimate D2E/DX2 ! ! A2 A(2,4,3) 114.0862 estimate D2E/DX2 ! ! A3 A(2,4,6) 114.0862 estimate D2E/DX2 ! ! A4 A(2,4,7) 109.4969 estimate D2E/DX2 ! ! A5 A(3,4,6) 90.0057 estimate D2E/DX2 ! ! A6 A(3,4,7) 114.0847 estimate D2E/DX2 ! ! A7 A(6,4,7) 114.0847 estimate D2E/DX2 ! ! A8 A(1,5,3) 114.0862 estimate D2E/DX2 ! ! A9 A(1,5,6) 114.0862 estimate D2E/DX2 ! ! A10 A(1,5,8) 109.4969 estimate D2E/DX2 ! ! A11 A(3,5,6) 90.0057 estimate D2E/DX2 ! ! A12 A(3,5,8) 114.0847 estimate D2E/DX2 ! ! A13 A(6,5,8) 114.0847 estimate D2E/DX2 ! ! A14 A(4,6,5) 89.9943 estimate D2E/DX2 ! ! D1 D(5,3,4,2) -116.551 estimate D2E/DX2 ! ! D2 D(5,3,4,6) 0.0053 estimate D2E/DX2 ! ! D3 D(5,3,4,7) 116.5596 estimate D2E/DX2 ! ! D4 D(4,3,5,1) 116.551 estimate D2E/DX2 ! ! D5 D(4,3,5,6) -0.0053 estimate D2E/DX2 ! ! D6 D(4,3,5,8) -116.5596 estimate D2E/DX2 ! ! D7 D(2,4,6,5) 116.551 estimate D2E/DX2 ! ! D8 D(3,4,6,5) -0.0053 estimate D2E/DX2 ! ! D9 D(7,4,6,5) -116.5596 estimate D2E/DX2 ! ! D10 D(1,5,6,4) -116.551 estimate D2E/DX2 ! ! D11 D(3,5,6,4) 0.0053 estimate D2E/DX2 ! ! D12 D(8,5,6,4) 116.5596 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 2.106931 -1.972474 2 17 0 0.000000 -2.106931 -1.972474 3 17 0 -1.091202 0.000000 -0.534971 4 13 0 0.000000 -1.091094 -0.535043 5 13 0 0.000000 1.091094 -0.535043 6 17 0 1.091202 0.000000 -0.534971 7 35 0 0.000000 -2.470610 1.416632 8 35 0 0.000000 2.470610 1.416632 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 4.213861 0.000000 3 Cl 2.774219 2.774219 0.000000 4 Al 3.506218 1.760151 1.543116 0.000000 5 Al 1.760151 3.506218 1.543116 2.182187 0.000000 6 Cl 2.774219 2.774219 2.182403 1.543116 1.543116 7 Br 5.695605 3.408563 3.332175 2.390000 4.061375 8 Br 3.408563 5.695605 3.332175 4.061375 2.390000 6 7 8 6 Cl 0.000000 7 Br 3.332175 0.000000 8 Br 3.332175 4.941220 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 2.106931 1.972474 2 17 0 0.000000 -2.106931 1.972474 3 17 0 1.091202 0.000000 0.534971 4 13 0 0.000000 -1.091094 0.535043 5 13 0 0.000000 1.091094 0.535043 6 17 0 -1.091202 0.000000 0.534971 7 35 0 0.000000 -2.470610 -1.416632 8 35 0 0.000000 2.470610 -1.416632 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7152956 0.3555490 0.2576645 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 13 No pseudopotential on this center. 5 13 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 8 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+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 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.1398310000D+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 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 8 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 1074.5093861071 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 718 LenP2D= 4646. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.01D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=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. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B1) (B2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A1) (A2) (B1) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (B1) (A1) (B2) Virtual (A1) (B2) (A1) (B2) (B1) (A1) (A2) (A1) (A1) (B1) (B2) (B2) (A1) (A2) (B2) (B2) (A2) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B1) (B2) (A2) (A1) (B1) (A1) (B1) (B2) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (B1) (B2) (A2) (A1) (B2) (B1) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) The electronic state of the initial guess is 1-A1. Keep R1 ints in memory in symmetry-blocked form, NReq=37734152. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2351.03545386 A.U. after 12 cycles NFock= 12 Conv=0.99D-08 -V/T= 2.0048 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (B1) (A1) (B2) Virtual (A1) (A1) (B2) (B1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B2) (A2) (A1) (B2) (B2) (A2) (B1) (A1) (A2) (B1) (A1) (B2) (A1) (B2) (B1) (A1) (A2) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (B2) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (A2) (B1) (B2) (B1) (B2) (A2) (B2) (A1) (B1) (A1) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (B1) (A2) (A1) (B2) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.58758-101.58756-101.53444-101.53443 -56.08344 Alpha occ. eigenvalues -- -56.08338 -9.57801 -9.57795 -9.47914 -9.47913 Alpha occ. eigenvalues -- -7.33117 -7.33116 -7.33115 -7.33106 -7.32504 Alpha occ. eigenvalues -- -7.32499 -7.23705 -7.23704 -7.23347 -7.23347 Alpha occ. eigenvalues -- -7.23335 -7.23334 -4.26139 -4.26034 -2.82180 Alpha occ. eigenvalues -- -2.81603 -2.81510 -2.81392 -2.79846 -2.79768 Alpha occ. eigenvalues -- -1.16047 -1.00365 -0.89216 -0.88305 -0.74120 Alpha occ. eigenvalues -- -0.74031 -0.65190 -0.63805 -0.62074 -0.59548 Alpha occ. eigenvalues -- -0.51055 -0.45363 -0.44398 -0.43363 -0.40143 Alpha occ. eigenvalues -- -0.38904 -0.38477 -0.38202 -0.33514 -0.33177 Alpha occ. eigenvalues -- -0.28948 -0.28803 -0.28555 -0.28244 Alpha virt. eigenvalues -- -0.00513 0.01233 0.03080 0.03203 0.03892 Alpha virt. eigenvalues -- 0.04862 0.05974 0.06622 0.09961 0.09981 Alpha virt. eigenvalues -- 0.12307 0.14264 0.18696 0.19198 0.21552 Alpha virt. eigenvalues -- 0.23753 0.23944 0.24810 0.24945 0.27935 Alpha virt. eigenvalues -- 0.28143 0.28295 0.29489 0.33216 0.36825 Alpha virt. eigenvalues -- 0.41474 0.45094 0.47603 0.48470 0.48492 Alpha virt. eigenvalues -- 0.48614 0.52913 0.53040 0.56877 0.59475 Alpha virt. eigenvalues -- 0.59741 0.60958 0.61918 0.64500 0.65120 Alpha virt. eigenvalues -- 0.66690 0.67643 0.69462 0.72772 0.76024 Alpha virt. eigenvalues -- 0.78827 0.83265 0.84107 0.84637 0.84788 Alpha virt. eigenvalues -- 0.86777 0.91790 0.91887 0.94552 0.95333 Alpha virt. eigenvalues -- 1.06082 1.08386 1.16862 1.21726 1.23392 Alpha virt. eigenvalues -- 1.26886 1.33953 1.41535 1.44185 1.48992 Alpha virt. eigenvalues -- 1.59352 1.79206 1.84760 19.26070 19.59816 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.553622 -0.000120 -0.060821 -0.009784 0.534997 -0.060821 2 Cl -0.000120 16.553622 -0.060821 0.534997 -0.009784 -0.060821 3 Cl -0.060821 -0.060821 15.979573 0.322097 0.322097 -0.208084 4 Al -0.009784 0.534997 0.322097 12.408453 -0.425150 0.322097 5 Al 0.534997 -0.009784 0.322097 -0.425150 12.408453 0.322097 6 Cl -0.060821 -0.060821 -0.208084 0.322097 0.322097 15.979573 7 Br -0.000172 -0.041432 -0.028956 0.451342 -0.011534 -0.028956 8 Br -0.041432 -0.000172 -0.028956 -0.011534 0.451342 -0.028956 7 8 1 Cl -0.000172 -0.041432 2 Cl -0.041432 -0.000172 3 Cl -0.028956 -0.028956 4 Al 0.451342 -0.011534 5 Al -0.011534 0.451342 6 Cl -0.028956 -0.028956 7 Br 6.915778 -0.000188 8 Br -0.000188 6.915778 Mulliken charges: 1 1 Cl 0.084532 2 Cl 0.084532 3 Cl 0.763871 4 Al -0.592519 5 Al -0.592519 6 Cl 0.763871 7 Br -0.255883 8 Br -0.255883 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl 0.084532 2 Cl 0.084532 3 Cl 0.763871 4 Al -0.592519 5 Al -0.592519 6 Cl 0.763871 7 Br -0.255883 8 Br -0.255883 Electronic spatial extent (au): = 1974.5791 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 4.1855 Tot= 4.1855 Quadrupole moment (field-independent basis, Debye-Ang): XX= -94.8020 YY= -120.9880 ZZ= -108.7314 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 13.3718 YY= -12.8142 ZZ= -0.5576 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -79.0015 XYY= 0.0000 XXY= 0.0000 XXZ= -22.2819 XZZ= 0.0000 YZZ= 0.0000 YYZ= -11.0560 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -275.9523 YYYY= -2241.4323 ZZZZ= -1169.0282 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -400.5190 XXZZ= -240.2803 YYZZ= -572.5516 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 1.074509386107D+03 E-N=-7.736076520638D+03 KE= 2.339861475689D+03 Symmetry A1 KE= 1.055082580635D+03 Symmetry A2 KE= 1.136048771741D+02 Symmetry B1 KE= 4.852335764029D+02 Symmetry B2 KE= 6.859404414767D+02 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 718 LenP2D= 4646. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.159586604 -0.212241968 2 17 0.000000000 -0.159586604 -0.212241968 3 17 -1.130418662 0.000000000 0.021084643 4 13 0.000000000 -0.867044037 0.194855840 5 13 0.000000000 0.867044037 0.194855840 6 17 1.130418662 0.000000000 0.021084643 7 35 0.000000000 0.007048116 -0.003698515 8 35 0.000000000 -0.007048116 -0.003698515 ------------------------------------------------------------------- Cartesian Forces: Max 1.130418662 RMS 0.422157452 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.760142638 RMS 0.269244798 Search for a local minimum. Step number 1 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.08882 0.08882 0.10120 0.15435 0.18387 Eigenvalues --- 0.18387 0.18387 0.18387 0.19049 0.19421 Eigenvalues --- 0.19938 0.25000 0.87055 0.87055 2.21134 Eigenvalues --- 2.34924 2.84289 2.84289 RFO step: Lambda=-7.44425319D-01 EMin= 8.88201646D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.606 Iteration 1 RMS(Cart)= 0.05004089 RMS(Int)= 0.00051790 Iteration 2 RMS(Cart)= 0.00064405 RMS(Int)= 0.00006126 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00006126 ClnCor: largest displacement from symmetrization is 1.78D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.32620 0.26543 0.00000 0.09955 0.09955 3.42575 R2 3.32620 0.26543 0.00000 0.09955 0.09955 3.42575 R3 2.91607 0.76014 0.00000 0.12835 0.12835 3.04441 R4 2.91607 0.76014 0.00000 0.12835 0.12835 3.04441 R5 2.91607 0.76014 0.00000 0.12835 0.12835 3.04441 R6 4.51645 -0.00709 0.00000 -0.00515 -0.00515 4.51129 R7 2.91607 0.76014 0.00000 0.12835 0.12835 3.04441 R8 4.51645 -0.00709 0.00000 -0.00515 -0.00515 4.51129 A1 1.57070 -0.04835 0.00000 -0.02977 -0.02976 1.54094 A2 1.99118 0.00008 0.00000 0.00060 0.00049 1.99167 A3 1.99118 0.00008 0.00000 0.00060 0.00049 1.99167 A4 1.91108 -0.00100 0.00000 -0.00138 -0.00145 1.90964 A5 1.57090 0.04835 0.00000 0.02976 0.02974 1.60064 A6 1.99115 -0.02106 0.00000 -0.01304 -0.01300 1.97815 A7 1.99115 -0.02106 0.00000 -0.01304 -0.01300 1.97815 A8 1.99118 0.00008 0.00000 0.00060 0.00049 1.99167 A9 1.99118 0.00008 0.00000 0.00060 0.00049 1.99167 A10 1.91108 -0.00100 0.00000 -0.00138 -0.00145 1.90964 A11 1.57090 0.04835 0.00000 0.02976 0.02974 1.60064 A12 1.99115 -0.02106 0.00000 -0.01304 -0.01300 1.97815 A13 1.99115 -0.02106 0.00000 -0.01304 -0.01300 1.97815 A14 1.57070 -0.04835 0.00000 -0.02977 -0.02976 1.54094 D1 -2.03420 -0.01471 0.00000 -0.00951 -0.00956 -2.04375 D2 0.00009 0.00956 0.00000 0.00618 0.00628 0.00637 D3 2.03435 0.00547 0.00000 0.00357 0.00351 2.03785 D4 2.03420 0.01471 0.00000 0.00951 0.00956 2.04375 D5 -0.00009 -0.00956 0.00000 -0.00618 -0.00628 -0.00637 D6 -2.03435 -0.00547 0.00000 -0.00357 -0.00351 -2.03785 D7 2.03420 0.01471 0.00000 0.00951 0.00956 2.04375 D8 -0.00009 -0.00956 0.00000 -0.00618 -0.00628 -0.00637 D9 -2.03435 -0.00547 0.00000 -0.00357 -0.00351 -2.03785 D10 -2.03420 -0.01471 0.00000 -0.00951 -0.00956 -2.04375 D11 0.00009 0.00956 0.00000 0.00618 0.00628 0.00637 D12 2.03435 0.00547 0.00000 0.00357 0.00351 2.03785 Item Value Threshold Converged? Maximum Force 0.760143 0.000450 NO RMS Force 0.269245 0.000300 NO Maximum Displacement 0.135698 0.001800 NO RMS Displacement 0.049830 0.001200 NO Predicted change in Energy=-3.480523D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 2.178739 -2.001797 2 17 0 0.000000 -2.178739 -2.001797 3 17 0 -1.156042 0.000000 -0.523660 4 13 0 0.000000 -1.122039 -0.528792 5 13 0 0.000000 1.122039 -0.528792 6 17 0 1.156042 0.000000 -0.523660 7 35 0 0.000000 -2.488970 1.428393 8 35 0 0.000000 2.488970 1.428393 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 4.357478 0.000000 3 Cl 2.875452 2.875452 0.000000 4 Al 3.614537 1.812831 1.611034 0.000000 5 Al 1.812831 3.614537 1.611034 2.244079 0.000000 6 Cl 2.875452 2.875452 2.312083 1.611034 1.611034 7 Br 5.792557 3.444190 3.367776 2.387273 4.107306 8 Br 3.444190 5.792557 3.367776 4.107306 2.387273 6 7 8 6 Cl 0.000000 7 Br 3.367776 0.000000 8 Br 3.367776 4.977941 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 2.178739 2.004073 2 17 0 0.000000 -2.178739 2.004073 3 17 0 1.156042 0.000000 0.525937 4 13 0 0.000000 -1.122039 0.531069 5 13 0 0.000000 1.122039 0.531069 6 17 0 -1.156042 0.000000 0.525937 7 35 0 0.000000 -2.488970 -1.426116 8 35 0 0.000000 2.488970 -1.426116 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6933901 0.3435179 0.2510445 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 1040.0394024863 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 710 LenP2D= 4582. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.11D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\za511\3rdyearlab\MINI PROJECT\12-12-14\STRUCTURE 4\ZA_STRCUTURE4_OPTI_PP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (A1) (B1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (B1) (A1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=37734152. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2351.42789637 A.U. after 11 cycles NFock= 11 Conv=0.68D-08 -V/T= 2.0059 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 710 LenP2D= 4582. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.118391757 -0.158377776 2 17 0.000000000 -0.118391757 -0.158377776 3 17 -0.852906299 0.000000000 0.017511582 4 13 0.000000000 -0.659640766 0.145452861 5 13 0.000000000 0.659640766 0.145452861 6 17 0.852906299 0.000000000 0.017511582 7 35 0.000000000 0.007420935 -0.004586667 8 35 0.000000000 -0.007420935 -0.004586667 ------------------------------------------------------------------- Cartesian Forces: Max 0.852906299 RMS 0.319271896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.574395531 RMS 0.203064982 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.92D-01 DEPred=-3.48D-01 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0279D-01 Trust test= 1.13D+00 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.08332525 RMS(Int)= 0.01908546 Iteration 2 RMS(Cart)= 0.01801574 RMS(Int)= 0.00037402 Iteration 3 RMS(Cart)= 0.00003622 RMS(Int)= 0.00037326 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00037326 ClnCor: largest displacement from symmetrization is 3.70D-14 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.42575 0.19770 0.19910 0.00000 0.19910 3.62485 R2 3.42575 0.19770 0.19910 0.00000 0.19910 3.62485 R3 3.04441 0.57440 0.25669 0.00000 0.25669 3.30111 R4 3.04441 0.57440 0.25669 0.00000 0.25669 3.30111 R5 3.04441 0.57440 0.25669 0.00000 0.25669 3.30111 R6 4.51129 -0.00801 -0.01031 0.00000 -0.01031 4.50099 R7 3.04441 0.57440 0.25669 0.00000 0.25669 3.30111 R8 4.51129 -0.00801 -0.01031 0.00000 -0.01031 4.50099 A1 1.54094 -0.02652 -0.05952 0.00000 -0.05948 1.48146 A2 1.99167 0.00065 0.00099 0.00000 0.00030 1.99197 A3 1.99167 0.00065 0.00099 0.00000 0.00030 1.99197 A4 1.90964 0.00125 -0.00289 0.00000 -0.00325 1.90639 A5 1.60064 0.02648 0.05948 0.00000 0.05931 1.65995 A6 1.97815 -0.01349 -0.02601 0.00000 -0.02579 1.95236 A7 1.97815 -0.01349 -0.02601 0.00000 -0.02579 1.95236 A8 1.99167 0.00065 0.00099 0.00000 0.00030 1.99197 A9 1.99167 0.00065 0.00099 0.00000 0.00030 1.99197 A10 1.90964 0.00125 -0.00289 0.00000 -0.00325 1.90639 A11 1.60064 0.02648 0.05948 0.00000 0.05931 1.65995 A12 1.97815 -0.01349 -0.02601 0.00000 -0.02579 1.95236 A13 1.97815 -0.01349 -0.02601 0.00000 -0.02579 1.95236 A14 1.54094 -0.02652 -0.05952 0.00000 -0.05948 1.48146 D1 -2.04375 -0.00797 -0.01911 0.00000 -0.01937 -2.06312 D2 0.00637 0.00671 0.01256 0.00000 0.01318 0.01956 D3 2.03785 0.00145 0.00701 0.00000 0.00665 2.04450 D4 2.04375 0.00797 0.01911 0.00000 0.01937 2.06312 D5 -0.00637 -0.00671 -0.01256 0.00000 -0.01318 -0.01956 D6 -2.03785 -0.00145 -0.00701 0.00000 -0.00665 -2.04450 D7 2.04375 0.00797 0.01911 0.00000 0.01937 2.06312 D8 -0.00637 -0.00671 -0.01256 0.00000 -0.01318 -0.01956 D9 -2.03785 -0.00145 -0.00701 0.00000 -0.00665 -2.04450 D10 -2.04375 -0.00797 -0.01911 0.00000 -0.01937 -2.06312 D11 0.00637 0.00671 0.01256 0.00000 0.01318 0.01956 D12 2.03785 0.00145 0.00701 0.00000 0.00665 2.04450 Item Value Threshold Converged? Maximum Force 0.574396 0.000450 NO RMS Force 0.203065 0.000300 NO Maximum Displacement 0.264452 0.001800 NO RMS Displacement 0.098407 0.001200 NO Predicted change in Energy=-4.529192D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 2.318681 -2.059631 2 17 0 0.000000 -2.318681 -2.059631 3 17 0 -1.289039 0.000000 -0.499827 4 13 0 0.000000 -1.178833 -0.516841 5 13 0 0.000000 1.178833 -0.516841 6 17 0 1.289039 0.000000 -0.499827 7 35 0 0.000000 -2.521541 1.450442 8 35 0 0.000000 2.521541 1.450442 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 4.637362 0.000000 3 Cl 3.077481 3.077481 0.000000 4 Al 3.822670 1.918191 1.746871 0.000000 5 Al 1.918191 3.822670 1.746871 2.357666 0.000000 6 Cl 3.077481 3.077481 2.578077 1.746871 1.746871 7 Br 5.978993 3.515930 3.438508 2.381820 4.190820 8 Br 3.515930 5.978993 3.438508 4.190820 2.381820 6 7 8 6 Cl 0.000000 7 Br 3.438508 0.000000 8 Br 3.438508 5.043082 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 2.318681 2.066165 2 17 0 0.000000 -2.318681 2.066165 3 17 0 1.289039 0.000000 0.506360 4 13 0 0.000000 -1.178833 0.523374 5 13 0 0.000000 1.178833 0.523374 6 17 0 -1.289039 0.000000 0.506360 7 35 0 0.000000 -2.521541 -1.443908 8 35 0 0.000000 2.521541 -1.443908 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6517226 0.3217424 0.2390869 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 978.6168601467 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 710 LenP2D= 4498. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.32D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\za511\3rdyearlab\MINI PROJECT\12-12-14\STRUCTURE 4\ZA_STRCUTURE4_OPTI_PP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A1) (A2) (B1) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (B1) (A1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=37734152. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2351.93734293 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0074 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 710 LenP2D= 4498. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.057279747 -0.080334955 2 17 0.000000000 -0.057279747 -0.080334955 3 17 -0.469272402 0.000000000 0.010277231 4 13 0.000000000 -0.386733785 0.076443026 5 13 0.000000000 0.386733785 0.076443026 6 17 0.469272402 0.000000000 0.010277231 7 35 0.000000000 0.008280314 -0.006385302 8 35 0.000000000 -0.008280314 -0.006385302 ------------------------------------------------------------------- Cartesian Forces: Max 0.469272402 RMS 0.179251401 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.320213109 RMS 0.112462145 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.200 exceeds DXMaxT= 0.505 scaled by 0.841 Quartic linear search produced a step of 1.68208. Iteration 1 RMS(Cart)= 0.08555834 RMS(Int)= 0.08487777 Iteration 2 RMS(Cart)= 0.07890470 RMS(Int)= 0.00977374 Iteration 3 RMS(Cart)= 0.00914919 RMS(Int)= 0.00115940 Iteration 4 RMS(Cart)= 0.00000156 RMS(Int)= 0.00115940 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00115940 ClnCor: largest displacement from symmetrization is 4.27D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.62485 0.09865 0.33490 0.00000 0.33490 3.95976 R2 3.62485 0.09865 0.33490 0.00000 0.33490 3.95976 R3 3.30111 0.32021 0.43178 0.00000 0.43178 3.73289 R4 3.30111 0.32021 0.43178 0.00000 0.43178 3.73289 R5 3.30111 0.32021 0.43178 0.00000 0.43178 3.73289 R6 4.50099 -0.00994 -0.01733 0.00000 -0.01733 4.48365 R7 3.30111 0.32021 0.43178 0.00000 0.43178 3.73289 R8 4.50099 -0.00994 -0.01733 0.00000 -0.01733 4.48365 A1 1.48146 0.00330 -0.10005 0.00000 -0.09989 1.38156 A2 1.99197 0.00152 0.00050 0.00000 -0.00171 1.99027 A3 1.99197 0.00152 0.00050 0.00000 -0.00171 1.99027 A4 1.90639 0.00481 -0.00547 0.00000 -0.00653 1.89986 A5 1.65995 -0.00334 0.09976 0.00000 0.09915 1.75910 A6 1.95236 -0.00291 -0.04337 0.00000 -0.04260 1.90976 A7 1.95236 -0.00291 -0.04337 0.00000 -0.04260 1.90976 A8 1.99197 0.00152 0.00050 0.00000 -0.00171 1.99027 A9 1.99197 0.00152 0.00050 0.00000 -0.00171 1.99027 A10 1.90639 0.00481 -0.00547 0.00000 -0.00653 1.89986 A11 1.65995 -0.00334 0.09976 0.00000 0.09915 1.75910 A12 1.95236 -0.00291 -0.04337 0.00000 -0.04260 1.90976 A13 1.95236 -0.00291 -0.04337 0.00000 -0.04260 1.90976 A14 1.48146 0.00330 -0.10005 0.00000 -0.09989 1.38156 D1 -2.06312 0.00170 -0.03257 0.00000 -0.03328 -2.09640 D2 0.01956 0.00210 0.02217 0.00000 0.02402 0.04357 D3 2.04450 -0.00364 0.01118 0.00000 0.01005 2.05455 D4 2.06312 -0.00170 0.03257 0.00000 0.03328 2.09640 D5 -0.01956 -0.00210 -0.02217 0.00000 -0.02402 -0.04357 D6 -2.04450 0.00364 -0.01118 0.00000 -0.01005 -2.05455 D7 2.06312 -0.00170 0.03257 0.00000 0.03328 2.09640 D8 -0.01956 -0.00210 -0.02217 0.00000 -0.02402 -0.04357 D9 -2.04450 0.00364 -0.01118 0.00000 -0.01005 -2.05455 D10 -2.06312 0.00170 -0.03257 0.00000 -0.03328 -2.09640 D11 0.01956 0.00210 0.02217 0.00000 0.02402 0.04357 D12 2.04450 -0.00364 0.01118 0.00000 0.01005 2.05455 Item Value Threshold Converged? Maximum Force 0.320213 0.000450 NO RMS Force 0.112462 0.000300 NO Maximum Displacement 0.440077 0.001800 NO RMS Displacement 0.161856 0.001200 NO Predicted change in Energy=-1.802819D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 2.542395 -2.154499 2 17 0 0.000000 -2.542395 -2.154499 3 17 0 -1.521918 0.000000 -0.456149 4 13 0 0.000000 -1.258579 -0.498427 5 13 0 0.000000 1.258579 -0.498427 6 17 0 1.521918 0.000000 -0.456149 7 35 0 0.000000 -2.563390 1.483219 8 35 0 0.000000 2.563390 1.483219 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 5.084790 0.000000 3 Cl 3.415318 3.415318 0.000000 4 Al 4.146079 2.095413 1.975359 0.000000 5 Al 2.095413 4.146079 1.975359 2.517158 0.000000 6 Cl 3.415318 3.415318 3.043835 1.975359 1.975359 7 Br 6.269133 3.637779 3.556452 2.372647 4.305156 8 Br 3.637779 6.269133 3.556452 4.305156 2.372647 6 7 8 6 Cl 0.000000 7 Br 3.556452 0.000000 8 Br 3.556452 5.126779 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 2.542395 2.167329 2 17 0 0.000000 -2.542395 2.167329 3 17 0 1.521918 0.000000 0.468980 4 13 0 0.000000 -1.258579 0.511258 5 13 0 0.000000 1.258579 0.511258 6 17 0 -1.521918 0.000000 0.468980 7 35 0 0.000000 -2.563390 -1.470389 8 35 0 0.000000 2.563390 -1.470389 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5875830 0.2910044 0.2223611 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 893.3694172136 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 704 LenP2D= 4374. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.81D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\za511\3rdyearlab\MINI PROJECT\12-12-14\STRUCTURE 4\ZA_STRCUTURE4_OPTI_PP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (A1) (B1) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (A2) (B1) (A1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=37734152. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.29875534 A.U. after 12 cycles NFock= 12 Conv=0.77D-08 -V/T= 2.0090 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 704 LenP2D= 4374. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 -0.002461933 -0.007256523 2 17 0.000000000 0.002461933 -0.007256523 3 17 -0.137691603 0.000000000 -0.000163205 4 13 0.000000000 -0.173272400 0.016665872 5 13 0.000000000 0.173272400 0.016665872 6 17 0.137691603 0.000000000 -0.000163205 7 35 0.000000000 0.009839544 -0.009246144 8 35 0.000000000 -0.009839544 -0.009246144 ------------------------------------------------------------------- Cartesian Forces: Max 0.173272400 RMS 0.064226880 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.104321056 RMS 0.037658765 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.018 exceeds DXMaxT= 0.505 scaled by 0.500 Quartic linear search produced a step of 1.00026. Iteration 1 RMS(Cart)= 0.08567722 RMS(Int)= 0.08496904 Iteration 2 RMS(Cart)= 0.07720893 RMS(Int)= 0.00986367 Iteration 3 RMS(Cart)= 0.00894318 RMS(Int)= 0.00151875 Iteration 4 RMS(Cart)= 0.00000130 RMS(Int)= 0.00151875 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00151875 ClnCor: largest displacement from symmetrization is 1.70D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95976 0.00423 0.33499 0.00000 0.33499 4.29475 R2 3.95976 0.00423 0.33499 0.00000 0.33499 4.29475 R3 3.73289 0.10432 0.43189 0.00000 0.43189 4.16478 R4 3.73289 0.10432 0.43189 0.00000 0.43189 4.16478 R5 3.73289 0.10432 0.43189 0.00000 0.43189 4.16478 R6 4.48365 -0.01313 -0.01734 0.00000 -0.01734 4.46631 R7 3.73289 0.10432 0.43189 0.00000 0.43189 4.16478 R8 4.48365 -0.01313 -0.01734 0.00000 -0.01734 4.46631 A1 1.38156 0.02859 -0.09992 0.00000 -0.09968 1.28188 A2 1.99027 0.00268 -0.00171 0.00000 -0.00468 1.98559 A3 1.99027 0.00268 -0.00171 0.00000 -0.00468 1.98559 A4 1.89986 0.00868 -0.00653 0.00000 -0.00787 1.89199 A5 1.75910 -0.02845 0.09918 0.00000 0.09827 1.85736 A6 1.90976 0.00641 -0.04261 0.00000 -0.04146 1.86830 A7 1.90976 0.00641 -0.04261 0.00000 -0.04146 1.86830 A8 1.99027 0.00268 -0.00171 0.00000 -0.00468 1.98559 A9 1.99027 0.00268 -0.00171 0.00000 -0.00468 1.98559 A10 1.89986 0.00868 -0.00653 0.00000 -0.00787 1.89199 A11 1.75910 -0.02845 0.09918 0.00000 0.09827 1.85736 A12 1.90976 0.00641 -0.04261 0.00000 -0.04146 1.86830 A13 1.90976 0.00641 -0.04261 0.00000 -0.04146 1.86830 A14 1.38156 0.02859 -0.09992 0.00000 -0.09968 1.28188 D1 -2.09640 0.01056 -0.03329 0.00000 -0.03410 -2.13050 D2 0.04357 -0.00335 0.02402 0.00000 0.02632 0.06989 D3 2.05455 -0.00737 0.01005 0.00000 0.00857 2.06313 D4 2.09640 -0.01056 0.03329 0.00000 0.03410 2.13050 D5 -0.04357 0.00335 -0.02402 0.00000 -0.02632 -0.06989 D6 -2.05455 0.00737 -0.01005 0.00000 -0.00857 -2.06313 D7 2.09640 -0.01056 0.03329 0.00000 0.03410 2.13050 D8 -0.04357 0.00335 -0.02402 0.00000 -0.02632 -0.06989 D9 -2.05455 0.00737 -0.01005 0.00000 -0.00857 -2.06313 D10 -2.09640 0.01056 -0.03329 0.00000 -0.03410 -2.13050 D11 0.04357 -0.00335 0.02402 0.00000 0.02632 0.06989 D12 2.05455 -0.00737 0.01005 0.00000 0.00857 2.06313 Item Value Threshold Converged? Maximum Force 0.104321 0.000450 NO RMS Force 0.037659 0.000300 NO Maximum Displacement 0.459279 0.001800 NO RMS Displacement 0.157643 0.001200 NO Predicted change in Energy=-5.595217D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 2.750635 -2.246285 2 17 0 0.000000 -2.750635 -2.246285 3 17 0 -1.764957 0.000000 -0.408279 4 13 0 0.000000 -1.317827 -0.482157 5 13 0 0.000000 1.317827 -0.482157 6 17 0 1.764957 0.000000 -0.408279 7 35 0 0.000000 -2.588205 1.510866 8 35 0 0.000000 2.588205 1.510866 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 5.501271 0.000000 3 Cl 3.749578 3.749578 0.000000 4 Al 4.434471 2.272683 2.203906 0.000000 5 Al 2.272683 4.434471 2.203906 2.635655 0.000000 6 Cl 3.749578 3.749578 3.529915 2.203906 2.203906 7 Br 6.528353 3.760660 3.673826 2.363471 4.385114 8 Br 3.760660 6.528353 3.673826 4.385114 2.363471 6 7 8 6 Cl 0.000000 7 Br 3.673826 0.000000 8 Br 3.673826 5.176409 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 2.750635 2.264391 2 17 0 0.000000 -2.750635 2.264391 3 17 0 1.764957 0.000000 0.426385 4 13 0 0.000000 -1.317827 0.500263 5 13 0 0.000000 1.317827 0.500263 6 17 0 -1.764957 0.000000 0.426385 7 35 0 0.000000 -2.588205 -1.492760 8 35 0 0.000000 2.588205 -1.492760 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5301865 0.2662633 0.2092208 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.1853617401 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4238. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 2.57D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\za511\3rdyearlab\MINI PROJECT\12-12-14\STRUCTURE 4\ZA_STRCUTURE4_OPTI_PP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (A1) (B1) (B1) (A1) (B2) (B2) (A1) (B1) (A2) (A1) (B2) (B1) (A2) (A1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=37734152. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.36138650 A.U. after 12 cycles NFock= 12 Conv=0.99D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4238. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 -0.030877597 0.025347807 2 17 0.000000000 0.030877597 0.025347807 3 17 -0.001784566 0.000000000 -0.007015643 4 13 0.000000000 -0.098776391 -0.006796245 5 13 0.000000000 0.098776391 -0.006796245 6 17 0.001784566 0.000000000 -0.007015643 7 35 0.000000000 0.011238627 -0.011535919 8 35 0.000000000 -0.011238627 -0.011535919 ------------------------------------------------------------------- Cartesian Forces: Max 0.098776391 RMS 0.031239251 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.039142484 RMS 0.019417266 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08852 0.08882 0.10126 0.13669 0.16719 Eigenvalues --- 0.18308 0.18812 0.19113 0.20275 0.20275 Eigenvalues --- 0.21018 0.21018 0.26272 0.87055 1.04490 Eigenvalues --- 2.27250 2.68603 2.84104 RFO step: Lambda=-3.78701514D-02 EMin= 8.85215997D-02 Quartic linear search produced a step of -0.13485. Iteration 1 RMS(Cart)= 0.08358123 RMS(Int)= 0.00488437 Iteration 2 RMS(Cart)= 0.00403852 RMS(Int)= 0.00182857 Iteration 3 RMS(Cart)= 0.00000268 RMS(Int)= 0.00182857 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00182857 ClnCor: largest displacement from symmetrization is 1.79D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29475 -0.03914 -0.04517 -0.02179 -0.06697 4.22778 R2 4.29475 -0.03914 -0.04517 -0.02179 -0.06697 4.22778 R3 4.16478 0.01754 -0.05824 0.03312 -0.02513 4.13965 R4 4.16478 0.01754 -0.05824 0.03312 -0.02513 4.13965 R5 4.16478 0.01754 -0.05824 0.03312 -0.02513 4.13965 R6 4.46631 -0.01577 0.00234 -0.12123 -0.11890 4.34742 R7 4.16478 0.01754 -0.05824 0.03312 -0.02513 4.13965 R8 4.46631 -0.01577 0.00234 -0.12123 -0.11890 4.34742 A1 1.28188 0.03897 0.01344 0.13642 0.15080 1.43269 A2 1.98559 0.00410 0.00063 0.00285 -0.00054 1.98504 A3 1.98559 0.00410 0.00063 0.00285 -0.00054 1.98504 A4 1.89199 0.01080 0.00106 0.05986 0.05915 1.95114 A5 1.85736 -0.03854 -0.01325 -0.13433 -0.14911 1.70825 A6 1.86830 0.01018 0.00559 0.03625 0.04155 1.90985 A7 1.86830 0.01018 0.00559 0.03625 0.04155 1.90985 A8 1.98559 0.00410 0.00063 0.00285 -0.00054 1.98504 A9 1.98559 0.00410 0.00063 0.00285 -0.00054 1.98504 A10 1.89199 0.01080 0.00106 0.05986 0.05915 1.95114 A11 1.85736 -0.03854 -0.01325 -0.13433 -0.14911 1.70825 A12 1.86830 0.01018 0.00559 0.03625 0.04155 1.90985 A13 1.86830 0.01018 0.00559 0.03625 0.04155 1.90985 A14 1.28188 0.03897 0.01344 0.13642 0.15080 1.43269 D1 -2.13050 0.01437 0.00460 0.06393 0.06697 -2.06353 D2 0.06989 -0.00681 -0.00355 -0.03246 -0.03359 0.03630 D3 2.06313 -0.00854 -0.00116 -0.03726 -0.03926 2.02387 D4 2.13050 -0.01437 -0.00460 -0.06393 -0.06697 2.06353 D5 -0.06989 0.00681 0.00355 0.03246 0.03359 -0.03630 D6 -2.06313 0.00854 0.00116 0.03726 0.03926 -2.02387 D7 2.13050 -0.01437 -0.00460 -0.06393 -0.06697 2.06353 D8 -0.06989 0.00681 0.00355 0.03246 0.03359 -0.03630 D9 -2.06313 0.00854 0.00116 0.03726 0.03926 -2.02387 D10 -2.13050 0.01437 0.00460 0.06393 0.06697 -2.06353 D11 0.06989 -0.00681 -0.00355 -0.03246 -0.03359 0.03630 D12 2.06313 -0.00854 -0.00116 -0.03726 -0.03926 2.02387 Item Value Threshold Converged? Maximum Force 0.039142 0.000450 NO RMS Force 0.019417 0.000300 NO Maximum Displacement 0.227895 0.001800 NO RMS Displacement 0.083743 0.001200 NO Predicted change in Energy=-2.180071D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 2.760385 -2.257799 2 17 0 0.000000 -2.760385 -2.257799 3 17 0 -1.651713 0.000000 -0.413511 4 13 0 0.000000 -1.438424 -0.452893 5 13 0 0.000000 1.438424 -0.452893 6 17 0 1.651713 0.000000 -0.413511 7 35 0 0.000000 -2.657118 1.498347 8 35 0 0.000000 2.657118 1.498347 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 5.520769 0.000000 3 Cl 3.708001 3.708001 0.000000 4 Al 4.570304 2.237245 2.190609 0.000000 5 Al 2.237245 4.570304 2.190609 2.876848 0.000000 6 Cl 3.708001 3.708001 3.303425 2.190609 2.190609 7 Br 6.592266 3.757565 3.666556 2.300555 4.536607 8 Br 3.757565 6.592266 3.666556 4.536607 2.300555 6 7 8 6 Cl 0.000000 7 Br 3.666556 0.000000 8 Br 3.666556 5.314236 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 2.760385 2.271729 2 17 0 0.000000 -2.760385 2.271729 3 17 0 1.651713 0.000000 0.427441 4 13 0 0.000000 -1.438424 0.466823 5 13 0 0.000000 1.438424 0.466823 6 17 0 -1.651713 0.000000 0.427441 7 35 0 0.000000 -2.657118 -1.484417 8 35 0 0.000000 2.657118 -1.484417 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5476068 0.2592045 0.2028807 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 828.6206494468 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4242. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 3.66D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\za511\3rdyearlab\MINI PROJECT\12-12-14\STRUCTURE 4\ZA_STRCUTURE4_OPTI_PP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (B1) (A2) (A1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=37734152. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.39020958 A.U. after 10 cycles NFock= 10 Conv=0.84D-08 -V/T= 2.0096 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4242. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 -0.024480665 0.023548072 2 17 0.000000000 0.024480665 0.023548072 3 17 -0.016787190 0.000000000 -0.004889652 4 13 0.000000000 -0.067424140 -0.016580695 5 13 0.000000000 0.067424140 -0.016580695 6 17 0.016787190 0.000000000 -0.004889652 7 35 0.000000000 0.003975971 -0.002077725 8 35 0.000000000 -0.003975971 -0.002077725 ------------------------------------------------------------------- Cartesian Forces: Max 0.067424140 RMS 0.022913956 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033462821 RMS 0.012603076 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -2.88D-02 DEPred=-2.18D-02 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 4.15D-01 DXNew= 8.4853D-01 1.2451D+00 Trust test= 1.32D+00 RLast= 4.15D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08882 0.09359 0.10122 0.11251 0.14698 Eigenvalues --- 0.18754 0.19223 0.19223 0.19429 0.19619 Eigenvalues --- 0.19624 0.19624 0.24993 0.87055 0.95159 Eigenvalues --- 2.39995 2.63193 2.84242 RFO step: Lambda=-6.47439936D-03 EMin= 8.88201646D-02 Quartic linear search produced a step of 0.90844. Iteration 1 RMS(Cart)= 0.08848058 RMS(Int)= 0.00730540 Iteration 2 RMS(Cart)= 0.00533510 RMS(Int)= 0.00464682 Iteration 3 RMS(Cart)= 0.00000624 RMS(Int)= 0.00464682 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00464682 ClnCor: largest displacement from symmetrization is 2.29D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22778 -0.03346 -0.06084 -0.01554 -0.07638 4.15140 R2 4.22778 -0.03346 -0.06084 -0.01554 -0.07638 4.15140 R3 4.13965 0.01908 -0.02283 0.04188 0.01905 4.15870 R4 4.13965 0.01908 -0.02283 0.04188 0.01905 4.15870 R5 4.13965 0.01908 -0.02283 0.04188 0.01905 4.15870 R6 4.34742 -0.00387 -0.10801 0.04407 -0.06394 4.28348 R7 4.13965 0.01908 -0.02283 0.04188 0.01905 4.15870 R8 4.34742 -0.00387 -0.10801 0.04407 -0.06394 4.28348 A1 1.43269 0.01616 0.13700 0.00391 0.14307 1.57576 A2 1.98504 -0.00175 -0.00049 -0.02688 -0.03688 1.94816 A3 1.98504 -0.00175 -0.00049 -0.02688 -0.03688 1.94816 A4 1.95114 0.00782 0.05374 0.03920 0.08975 2.04089 A5 1.70825 -0.01602 -0.13546 -0.00331 -0.14243 1.56582 A6 1.90985 0.00468 0.03775 0.00649 0.04316 1.95301 A7 1.90985 0.00468 0.03775 0.00649 0.04316 1.95301 A8 1.98504 -0.00175 -0.00049 -0.02688 -0.03688 1.94816 A9 1.98504 -0.00175 -0.00049 -0.02688 -0.03688 1.94816 A10 1.95114 0.00782 0.05374 0.03920 0.08975 2.04089 A11 1.70825 -0.01602 -0.13546 -0.00331 -0.14243 1.56582 A12 1.90985 0.00468 0.03775 0.00649 0.04316 1.95301 A13 1.90985 0.00468 0.03775 0.00649 0.04316 1.95301 A14 1.43269 0.01616 0.13700 0.00391 0.14307 1.57576 D1 -2.06353 0.00826 0.06084 0.02797 0.08318 -1.98035 D2 0.03630 -0.00397 -0.03052 -0.01664 -0.04044 -0.00415 D3 2.02387 -0.00453 -0.03566 -0.00897 -0.04572 1.97815 D4 2.06353 -0.00826 -0.06084 -0.02797 -0.08318 1.98035 D5 -0.03630 0.00397 0.03052 0.01664 0.04044 0.00415 D6 -2.02387 0.00453 0.03566 0.00897 0.04572 -1.97815 D7 2.06353 -0.00826 -0.06084 -0.02797 -0.08318 1.98035 D8 -0.03630 0.00397 0.03052 0.01664 0.04044 0.00415 D9 -2.02387 0.00453 0.03566 0.00897 0.04572 -1.97815 D10 -2.06353 0.00826 0.06084 0.02797 0.08318 -1.98035 D11 0.03630 -0.00397 -0.03052 -0.01664 -0.04044 -0.00415 D12 2.02387 -0.00453 -0.03566 -0.00897 -0.04572 1.97815 Item Value Threshold Converged? Maximum Force 0.033463 0.000450 NO RMS Force 0.012603 0.000300 NO Maximum Displacement 0.229708 0.001800 NO RMS Displacement 0.089559 0.001200 NO Predicted change in Energy=-1.104936D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 2.707398 -2.293112 2 17 0 0.000000 -2.707398 -2.293112 3 17 0 -1.552251 0.000000 -0.424313 4 13 0 0.000000 -1.559980 -0.419750 5 13 0 0.000000 1.559980 -0.419750 6 17 0 1.552251 0.000000 -0.424313 7 35 0 0.000000 -2.746987 1.511319 8 35 0 0.000000 2.746987 1.511319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 5.414797 0.000000 3 Cl 3.637567 3.637567 0.000000 4 Al 4.660473 2.196828 2.200691 0.000000 5 Al 2.196828 4.660473 2.200691 3.119961 0.000000 6 Cl 3.637567 3.637567 3.104502 2.200691 2.200691 7 Br 6.650114 3.804636 3.701634 2.266718 4.720063 8 Br 3.804636 6.650114 3.701634 4.720063 2.266718 6 7 8 6 Cl 0.000000 7 Br 3.701634 0.000000 8 Br 3.701634 5.493975 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 2.707398 2.308273 2 17 0 0.000000 -2.707398 2.308273 3 17 0 1.552251 0.000000 0.439474 4 13 0 0.000000 -1.559980 0.434910 5 13 0 0.000000 1.559980 0.434910 6 17 0 -1.552251 0.000000 0.439474 7 35 0 0.000000 -2.746987 -1.496158 8 35 0 0.000000 2.746987 -1.496158 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5511315 0.2522475 0.1956209 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 831.2645298818 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 698 LenP2D= 4244. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 4.93D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\za511\3rdyearlab\MINI PROJECT\12-12-14\STRUCTURE 4\ZA_STRCUTURE4_OPTI_PP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (A1) (B1) (B2) (A1) (A2) (B1) (B2) (A1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A1) (A1) (B2) (A2) (A1) (B1) (B1) (A1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (A2) (B1) (A1) (B2) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=37734152. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40385220 A.U. after 10 cycles NFock= 10 Conv=0.65D-08 -V/T= 2.0096 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 698 LenP2D= 4244. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 -0.015327107 0.021049787 2 17 0.000000000 0.015327107 0.021049787 3 17 -0.029088656 0.000000000 -0.001410760 4 13 0.000000000 -0.038143775 -0.022455538 5 13 0.000000000 0.038143775 -0.022455538 6 17 0.029088656 0.000000000 -0.001410760 7 35 0.000000000 -0.000518427 0.002816512 8 35 0.000000000 0.000518427 0.002816512 ------------------------------------------------------------------- Cartesian Forces: Max 0.038143775 RMS 0.017062518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.025955819 RMS 0.009165353 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= -1.36D-02 DEPred=-1.10D-02 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 4.18D-01 DXNew= 1.4270D+00 1.2528D+00 Trust test= 1.23D+00 RLast= 4.18D-01 DXMaxT set to 1.25D+00 ITU= 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08882 0.09228 0.10054 0.10131 0.15887 Eigenvalues --- 0.18151 0.18151 0.18170 0.18170 0.18542 Eigenvalues --- 0.20230 0.20240 0.26221 0.84935 0.87055 Eigenvalues --- 2.50715 2.57172 2.84288 RFO step: Lambda=-4.71625460D-03 EMin= 8.88201646D-02 Quartic linear search produced a step of 0.21989. Iteration 1 RMS(Cart)= 0.02992773 RMS(Int)= 0.00113010 Iteration 2 RMS(Cart)= 0.00064330 RMS(Int)= 0.00089772 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00089772 ClnCor: largest displacement from symmetrization is 1.90D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15140 -0.02596 -0.01679 -0.01016 -0.02695 4.12445 R2 4.15140 -0.02596 -0.01679 -0.01016 -0.02695 4.12445 R3 4.15870 0.01853 0.00419 0.04841 0.05260 4.21131 R4 4.15870 0.01853 0.00419 0.04841 0.05260 4.21131 R5 4.15870 0.01853 0.00419 0.04841 0.05260 4.21131 R6 4.28348 0.00267 -0.01406 0.01420 0.00014 4.28361 R7 4.15870 0.01853 0.00419 0.04841 0.05260 4.21131 R8 4.28348 0.00267 -0.01406 0.01420 0.00014 4.28361 A1 1.57576 -0.00383 0.03146 -0.00854 0.02338 1.59914 A2 1.94816 -0.00283 -0.00811 -0.01561 -0.02546 1.92270 A3 1.94816 -0.00283 -0.00811 -0.01561 -0.02546 1.92270 A4 2.04089 0.00319 0.01973 0.02138 0.04086 2.08175 A5 1.56582 0.00383 -0.03132 0.00852 -0.02353 1.54230 A6 1.95301 -0.00077 0.00949 -0.00170 0.00755 1.96055 A7 1.95301 -0.00077 0.00949 -0.00170 0.00755 1.96055 A8 1.94816 -0.00283 -0.00811 -0.01561 -0.02546 1.92270 A9 1.94816 -0.00283 -0.00811 -0.01561 -0.02546 1.92270 A10 2.04089 0.00319 0.01973 0.02138 0.04086 2.08175 A11 1.56582 0.00383 -0.03132 0.00852 -0.02353 1.54230 A12 1.95301 -0.00077 0.00949 -0.00170 0.00755 1.96055 A13 1.95301 -0.00077 0.00949 -0.00170 0.00755 1.96055 A14 1.57576 -0.00383 0.03146 -0.00854 0.02338 1.59914 D1 -1.98035 0.00107 0.01829 0.00992 0.02690 -1.95346 D2 -0.00415 -0.00084 -0.00889 -0.00598 -0.01360 -0.01774 D3 1.97815 -0.00014 -0.01005 -0.00441 -0.01442 1.96373 D4 1.98035 -0.00107 -0.01829 -0.00992 -0.02690 1.95346 D5 0.00415 0.00084 0.00889 0.00598 0.01360 0.01774 D6 -1.97815 0.00014 0.01005 0.00441 0.01442 -1.96373 D7 1.98035 -0.00107 -0.01829 -0.00992 -0.02690 1.95346 D8 0.00415 0.00084 0.00889 0.00598 0.01360 0.01774 D9 -1.97815 0.00014 0.01005 0.00441 0.01442 -1.96373 D10 -1.98035 0.00107 0.01829 0.00992 0.02690 -1.95346 D11 -0.00415 -0.00084 -0.00889 -0.00598 -0.01360 -0.01774 D12 1.97815 -0.00014 -0.01005 -0.00441 -0.01442 1.96373 Item Value Threshold Converged? Maximum Force 0.025956 0.000450 NO RMS Force 0.009165 0.000300 NO Maximum Displacement 0.071804 0.001800 NO RMS Displacement 0.029971 0.001200 NO Predicted change in Energy=-2.857625D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 2.670648 -2.311394 2 17 0 0.000000 -2.670648 -2.311394 3 17 0 -1.553193 0.000000 -0.430378 4 13 0 0.000000 -1.597978 -0.410614 5 13 0 0.000000 1.597978 -0.410614 6 17 0 1.553193 0.000000 -0.430378 7 35 0 0.000000 -2.775181 1.526531 8 35 0 0.000000 2.775181 1.526531 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 5.341295 0.000000 3 Cl 3.617042 3.617042 0.000000 4 Al 4.672700 2.182564 2.228527 0.000000 5 Al 2.182564 4.672700 2.228527 3.195955 0.000000 6 Cl 3.617042 3.617042 3.106386 2.228527 2.228527 7 Br 6.662335 3.839348 3.734103 2.266790 4.782995 8 Br 3.839348 6.662335 3.734103 4.782995 2.266790 6 7 8 6 Cl 0.000000 7 Br 3.734103 0.000000 8 Br 3.734103 5.550361 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 2.670648 2.329449 2 17 0 0.000000 -2.670648 2.329449 3 17 0 1.553193 0.000000 0.448432 4 13 0 0.000000 -1.597978 0.428668 5 13 0 0.000000 1.597978 0.428668 6 17 0 -1.553193 0.000000 0.448432 7 35 0 0.000000 -2.775181 -1.508476 8 35 0 0.000000 2.775181 -1.508476 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5433339 0.2500719 0.1933619 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 828.5619775836 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4226. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.33D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\za511\3rdyearlab\MINI PROJECT\12-12-14\STRUCTURE 4\ZA_STRCUTURE4_OPTI_PP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (B1) (A1) (B1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (A2) (B1) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=37734152. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40837062 A.U. after 10 cycles NFock= 10 Conv=0.61D-08 -V/T= 2.0096 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4226. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 -0.011759052 0.019902385 2 17 0.000000000 0.011759052 0.019902385 3 17 -0.022878276 0.000000000 0.000101061 4 13 0.000000000 -0.025114244 -0.021836111 5 13 0.000000000 0.025114244 -0.021836111 6 17 0.022878276 0.000000000 0.000101061 7 35 0.000000000 -0.000438824 0.001832664 8 35 0.000000000 0.000438824 0.001832664 ------------------------------------------------------------------- Cartesian Forces: Max 0.025114244 RMS 0.013444014 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023112100 RMS 0.007530839 Search for a local minimum. Step number 8 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 8 DE= -4.52D-03 DEPred=-2.86D-03 R= 1.58D+00 TightC=F SS= 1.41D+00 RLast= 1.59D-01 DXNew= 2.1069D+00 4.7761D-01 Trust test= 1.58D+00 RLast= 1.59D-01 DXMaxT set to 1.25D+00 ITU= 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08001 0.08882 0.09728 0.10124 0.16157 Eigenvalues --- 0.16406 0.17855 0.17855 0.17993 0.17993 Eigenvalues --- 0.20128 0.20403 0.27670 0.53200 0.87055 Eigenvalues --- 2.53180 2.56634 2.84279 RFO step: Lambda=-2.65628311D-03 EMin= 8.00128878D-02 Quartic linear search produced a step of 1.72527. Iteration 1 RMS(Cart)= 0.04711143 RMS(Int)= 0.00186442 Iteration 2 RMS(Cart)= 0.00160067 RMS(Int)= 0.00084357 Iteration 3 RMS(Cart)= 0.00000102 RMS(Int)= 0.00084357 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00084357 ClnCor: largest displacement from symmetrization is 3.22D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12445 -0.02311 -0.04650 -0.02696 -0.07347 4.05098 R2 4.12445 -0.02311 -0.04650 -0.02696 -0.07347 4.05098 R3 4.21131 0.01292 0.09075 0.01225 0.10300 4.31431 R4 4.21131 0.01292 0.09075 0.01225 0.10300 4.31431 R5 4.21131 0.01292 0.09075 0.01225 0.10300 4.31431 R6 4.28361 0.00179 0.00023 -0.00772 -0.00749 4.27612 R7 4.21131 0.01292 0.09075 0.01225 0.10300 4.31431 R8 4.28361 0.00179 0.00023 -0.00772 -0.00749 4.27612 A1 1.59914 -0.00631 0.04033 -0.02811 0.01263 1.61177 A2 1.92270 -0.00134 -0.04392 0.00084 -0.04455 1.87815 A3 1.92270 -0.00134 -0.04392 0.00084 -0.04455 1.87815 A4 2.08175 0.00116 0.07050 -0.00098 0.06972 2.15147 A5 1.54230 0.00631 -0.04059 0.02820 -0.01311 1.52919 A6 1.96055 -0.00181 0.01302 -0.01074 0.00201 1.96257 A7 1.96055 -0.00181 0.01302 -0.01074 0.00201 1.96257 A8 1.92270 -0.00134 -0.04392 0.00084 -0.04455 1.87815 A9 1.92270 -0.00134 -0.04392 0.00084 -0.04455 1.87815 A10 2.08175 0.00116 0.07050 -0.00098 0.06972 2.15147 A11 1.54230 0.00631 -0.04059 0.02820 -0.01311 1.52919 A12 1.96055 -0.00181 0.01302 -0.01074 0.00201 1.96257 A13 1.96055 -0.00181 0.01302 -0.01074 0.00201 1.96257 A14 1.59914 -0.00631 0.04033 -0.02811 0.01263 1.61177 D1 -1.95346 -0.00067 0.04640 -0.00714 0.03780 -1.91566 D2 -0.01774 0.00015 -0.02346 0.00462 -0.01773 -0.03548 D3 1.96373 0.00066 -0.02488 0.00359 -0.02094 1.94279 D4 1.95346 0.00067 -0.04640 0.00714 -0.03780 1.91566 D5 0.01774 -0.00015 0.02346 -0.00462 0.01773 0.03548 D6 -1.96373 -0.00066 0.02488 -0.00359 0.02094 -1.94279 D7 1.95346 0.00067 -0.04640 0.00714 -0.03780 1.91566 D8 0.01774 -0.00015 0.02346 -0.00462 0.01773 0.03548 D9 -1.96373 -0.00066 0.02488 -0.00359 0.02094 -1.94279 D10 -1.95346 -0.00067 0.04640 -0.00714 0.03780 -1.91566 D11 -0.01774 0.00015 -0.02346 0.00462 -0.01773 -0.03548 D12 1.96373 0.00066 -0.02488 0.00359 -0.02094 1.94279 Item Value Threshold Converged? Maximum Force 0.023112 0.000450 NO RMS Force 0.007531 0.000300 NO Maximum Displacement 0.146164 0.001800 NO RMS Displacement 0.046829 0.001200 NO Predicted change in Energy=-3.983602D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 2.593301 -2.326260 2 17 0 0.000000 -2.593301 -2.326260 3 17 0 -1.580420 0.000000 -0.443171 4 13 0 0.000000 -1.647082 -0.402704 5 13 0 0.000000 1.647082 -0.402704 6 17 0 1.580420 0.000000 -0.443171 7 35 0 0.000000 -2.796798 1.546279 8 35 0 0.000000 2.796798 1.546279 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 5.186601 0.000000 3 Cl 3.573369 3.573369 0.000000 4 Al 4.656277 2.143688 2.283034 0.000000 5 Al 2.143688 4.656277 2.283034 3.294164 0.000000 6 Cl 3.573369 3.573369 3.160840 2.283034 2.283034 7 Br 6.636997 3.877883 3.778587 2.262827 4.852485 8 Br 3.877883 6.636997 3.778587 4.852485 2.262827 6 7 8 6 Cl 0.000000 7 Br 3.778587 0.000000 8 Br 3.778587 5.593596 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 2.593301 2.348264 2 17 0 0.000000 -2.593301 2.348264 3 17 0 1.580420 0.000000 0.465174 4 13 0 0.000000 -1.647082 0.424708 5 13 0 0.000000 1.647082 0.424708 6 17 0 -1.580420 0.000000 0.465174 7 35 0 0.000000 -2.796798 -1.524276 8 35 0 0.000000 2.796798 -1.524276 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5315912 0.2494421 0.1923526 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.6110036868 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4218. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.75D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\za511\3rdyearlab\MINI PROJECT\12-12-14\STRUCTURE 4\ZA_STRCUTURE4_OPTI_PP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B1) (B2) (B2) (A1) (B1) (A1) (B2) (A2) (A2) (B1) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=37734152. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41349493 A.U. after 11 cycles NFock= 11 Conv=0.19D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4218. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 -0.004199147 0.013432672 2 17 0.000000000 0.004199147 0.013432672 3 17 -0.009256552 0.000000000 0.002608341 4 13 0.000000000 -0.003412486 -0.017545724 5 13 0.000000000 0.003412486 -0.017545724 6 17 0.009256552 0.000000000 0.002608341 7 35 0.000000000 -0.001104015 0.001504711 8 35 0.000000000 0.001104015 0.001504711 ------------------------------------------------------------------- Cartesian Forces: Max 0.017545724 RMS 0.007150392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013906786 RMS 0.004478864 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= -5.12D-03 DEPred=-3.98D-03 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 2.84D-01 DXNew= 2.1069D+00 8.5072D-01 Trust test= 1.29D+00 RLast= 2.84D-01 DXMaxT set to 1.25D+00 ITU= 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08131 0.08882 0.09469 0.10124 0.15789 Eigenvalues --- 0.16416 0.17612 0.17612 0.17886 0.17886 Eigenvalues --- 0.20408 0.20584 0.27807 0.44498 0.87055 Eigenvalues --- 2.55813 2.57171 2.84252 RFO step: Lambda=-1.38890662D-03 EMin= 8.13116873D-02 Quartic linear search produced a step of 0.28227. Iteration 1 RMS(Cart)= 0.01449381 RMS(Int)= 0.00012267 Iteration 2 RMS(Cart)= 0.00013332 RMS(Int)= 0.00010402 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00010402 ClnCor: largest displacement from symmetrization is 1.28D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.05098 -0.01391 -0.02074 -0.01700 -0.03773 4.01325 R2 4.05098 -0.01391 -0.02074 -0.01700 -0.03773 4.01325 R3 4.31431 0.00330 0.02908 0.00138 0.03046 4.34477 R4 4.31431 0.00330 0.02908 0.00138 0.03046 4.34477 R5 4.31431 0.00330 0.02908 0.00138 0.03046 4.34477 R6 4.27612 0.00186 -0.00211 0.01612 0.01400 4.29012 R7 4.31431 0.00330 0.02908 0.00138 0.03046 4.34477 R8 4.27612 0.00186 -0.00211 0.01612 0.01400 4.29012 A1 1.61177 -0.00617 0.00357 -0.01814 -0.01453 1.59724 A2 1.87815 0.00191 -0.01258 0.01065 -0.00210 1.87605 A3 1.87815 0.00191 -0.01258 0.01065 -0.00210 1.87605 A4 2.15147 -0.00223 0.01968 -0.01065 0.00906 2.16054 A5 1.52919 0.00623 -0.00370 0.01841 0.01462 1.54382 A6 1.96257 -0.00251 0.00057 -0.00956 -0.00900 1.95357 A7 1.96257 -0.00251 0.00057 -0.00956 -0.00900 1.95357 A8 1.87815 0.00191 -0.01258 0.01065 -0.00210 1.87605 A9 1.87815 0.00191 -0.01258 0.01065 -0.00210 1.87605 A10 2.15147 -0.00223 0.01968 -0.01065 0.00906 2.16054 A11 1.52919 0.00623 -0.00370 0.01841 0.01462 1.54382 A12 1.96257 -0.00251 0.00057 -0.00956 -0.00900 1.95357 A13 1.96257 -0.00251 0.00057 -0.00956 -0.00900 1.95357 A14 1.61177 -0.00617 0.00357 -0.01814 -0.01453 1.59724 D1 -1.91566 -0.00256 0.01067 -0.01015 0.00034 -1.91532 D2 -0.03548 0.00156 -0.00501 0.00754 0.00269 -0.03279 D3 1.94279 0.00117 -0.00591 0.00380 -0.00208 1.94071 D4 1.91566 0.00256 -0.01067 0.01015 -0.00034 1.91532 D5 0.03548 -0.00156 0.00501 -0.00754 -0.00269 0.03279 D6 -1.94279 -0.00117 0.00591 -0.00380 0.00208 -1.94071 D7 1.91566 0.00256 -0.01067 0.01015 -0.00034 1.91532 D8 0.03548 -0.00156 0.00501 -0.00754 -0.00269 0.03279 D9 -1.94279 -0.00117 0.00591 -0.00380 0.00208 -1.94071 D10 -1.91566 -0.00256 0.01067 -0.01015 0.00034 -1.91532 D11 -0.03548 0.00156 -0.00501 0.00754 0.00269 -0.03279 D12 1.94279 0.00117 -0.00591 0.00380 -0.00208 1.94071 Item Value Threshold Converged? Maximum Force 0.013907 0.000450 NO RMS Force 0.004479 0.000300 NO Maximum Displacement 0.043931 0.001800 NO RMS Displacement 0.014569 0.001200 NO Predicted change in Energy=-9.381160D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 2.581653 -2.318331 2 17 0 0.000000 -2.581653 -2.318331 3 17 0 -1.603667 0.000000 -0.448978 4 13 0 0.000000 -1.647097 -0.411293 5 13 0 0.000000 1.647097 -0.411293 6 17 0 1.603667 0.000000 -0.448978 7 35 0 0.000000 -2.785744 1.552747 8 35 0 0.000000 2.785744 1.552747 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 5.163306 0.000000 3 Cl 3.568075 3.568075 0.000000 4 Al 4.638871 2.123720 2.299152 0.000000 5 Al 2.123720 4.638871 2.299152 3.294195 0.000000 6 Cl 3.568075 3.568075 3.207334 2.299152 2.299152 7 Br 6.617719 3.876455 3.786690 2.270236 4.848457 8 Br 3.876455 6.617719 3.786690 4.848457 2.270236 6 7 8 6 Cl 0.000000 7 Br 3.786690 0.000000 8 Br 3.786690 5.571488 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 2.581653 2.342174 2 17 0 0.000000 -2.581653 2.342174 3 17 0 1.603667 0.000000 0.472821 4 13 0 0.000000 -1.647097 0.435136 5 13 0 0.000000 1.647097 0.435136 6 17 0 -1.603667 0.000000 0.472821 7 35 0 0.000000 -2.785744 -1.528905 8 35 0 0.000000 2.785744 -1.528905 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5280429 0.2505273 0.1932899 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 824.8948621882 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4218. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.72D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\za511\3rdyearlab\MINI PROJECT\12-12-14\STRUCTURE 4\ZA_STRCUTURE4_OPTI_PP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (A1) (B1) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (A2) (B1) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=37734152. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41491649 A.U. after 9 cycles NFock= 9 Conv=0.58D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4218. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 -0.001737679 0.008776834 2 17 0.000000000 0.001737679 0.008776834 3 17 -0.003513072 0.000000000 0.002672846 4 13 0.000000000 0.000550113 -0.011258708 5 13 0.000000000 -0.000550113 -0.011258708 6 17 0.003513072 0.000000000 0.002672846 7 35 0.000000000 -0.000251010 -0.000190973 8 35 0.000000000 0.000251010 -0.000190973 ------------------------------------------------------------------- Cartesian Forces: Max 0.011258708 RMS 0.004346442 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008646013 RMS 0.002931281 Search for a local minimum. Step number 10 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 10 DE= -1.42D-03 DEPred=-9.38D-04 R= 1.52D+00 TightC=F SS= 1.41D+00 RLast= 9.14D-02 DXNew= 2.1069D+00 2.7419D-01 Trust test= 1.52D+00 RLast= 9.14D-02 DXMaxT set to 1.25D+00 ITU= 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08882 0.08900 0.10117 0.10810 0.13511 Eigenvalues --- 0.16350 0.17727 0.17727 0.17979 0.17979 Eigenvalues --- 0.20548 0.21262 0.24123 0.27889 0.87055 Eigenvalues --- 2.55531 2.58207 2.84257 RFO step: Lambda=-7.18617843D-04 EMin= 8.88201646D-02 Quartic linear search produced a step of 0.98797. Iteration 1 RMS(Cart)= 0.02366333 RMS(Int)= 0.00029056 Iteration 2 RMS(Cart)= 0.00044968 RMS(Int)= 0.00011661 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00011661 ClnCor: largest displacement from symmetrization is 2.98D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.01325 -0.00865 -0.03728 -0.00702 -0.04430 3.96895 R2 4.01325 -0.00865 -0.03728 -0.00702 -0.04430 3.96895 R3 4.34477 0.00047 0.03009 -0.01119 0.01890 4.36367 R4 4.34477 0.00047 0.03009 -0.01119 0.01890 4.36367 R5 4.34477 0.00047 0.03009 -0.01119 0.01890 4.36367 R6 4.29012 -0.00004 0.01383 -0.01218 0.00166 4.29178 R7 4.34477 0.00047 0.03009 -0.01119 0.01890 4.36367 R8 4.29012 -0.00004 0.01383 -0.01218 0.00166 4.29178 A1 1.59724 -0.00378 -0.01436 -0.01047 -0.02482 1.57242 A2 1.87605 0.00236 -0.00208 0.01497 0.01269 1.88874 A3 1.87605 0.00236 -0.00208 0.01497 0.01269 1.88874 A4 2.16054 -0.00252 0.00896 -0.01658 -0.00764 2.15290 A5 1.54382 0.00383 0.01445 0.01075 0.02513 1.56895 A6 1.95357 -0.00194 -0.00889 -0.00724 -0.01608 1.93749 A7 1.95357 -0.00194 -0.00889 -0.00724 -0.01608 1.93749 A8 1.87605 0.00236 -0.00208 0.01497 0.01269 1.88874 A9 1.87605 0.00236 -0.00208 0.01497 0.01269 1.88874 A10 2.16054 -0.00252 0.00896 -0.01658 -0.00764 2.15290 A11 1.54382 0.00383 0.01445 0.01075 0.02513 1.56895 A12 1.95357 -0.00194 -0.00889 -0.00724 -0.01608 1.93749 A13 1.95357 -0.00194 -0.00889 -0.00724 -0.01608 1.93749 A14 1.59724 -0.00378 -0.01436 -0.01047 -0.02482 1.57242 D1 -1.91532 -0.00229 0.00033 -0.01153 -0.01136 -1.92669 D2 -0.03279 0.00160 0.00265 0.00876 0.01162 -0.02117 D3 1.94071 0.00085 -0.00205 0.00444 0.00234 1.94305 D4 1.91532 0.00229 -0.00033 0.01153 0.01136 1.92669 D5 0.03279 -0.00160 -0.00265 -0.00876 -0.01162 0.02117 D6 -1.94071 -0.00085 0.00205 -0.00444 -0.00234 -1.94305 D7 1.91532 0.00229 -0.00033 0.01153 0.01136 1.92669 D8 0.03279 -0.00160 -0.00265 -0.00876 -0.01162 0.02117 D9 -1.94071 -0.00085 0.00205 -0.00444 -0.00234 -1.94305 D10 -1.91532 -0.00229 0.00033 -0.01153 -0.01136 -1.92669 D11 -0.03279 0.00160 0.00265 0.00876 0.01162 -0.02117 D12 1.94071 0.00085 -0.00205 0.00444 0.00234 1.94305 Item Value Threshold Converged? Maximum Force 0.008646 0.000450 NO RMS Force 0.002931 0.000300 NO Maximum Displacement 0.057706 0.001800 NO RMS Displacement 0.023603 0.001200 NO Predicted change in Energy=-8.246764D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 2.589910 -2.296795 2 17 0 0.000000 -2.589910 -2.296795 3 17 0 -1.631310 0.000000 -0.451028 4 13 0 0.000000 -1.634143 -0.426585 5 13 0 0.000000 1.634143 -0.426585 6 17 0 1.631310 0.000000 -0.451028 7 35 0 0.000000 -2.755207 1.548552 8 35 0 0.000000 2.755207 1.548552 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 5.179821 0.000000 3 Cl 3.574306 3.574306 0.000000 4 Al 4.619557 2.100280 2.309154 0.000000 5 Al 2.100280 4.619557 2.309154 3.268285 0.000000 6 Cl 3.574306 3.574306 3.262619 2.309154 2.309154 7 Br 6.584601 3.848898 3.775004 2.271112 4.813269 8 Br 3.848898 6.584601 3.775004 4.813269 2.271112 6 7 8 6 Cl 0.000000 7 Br 3.775004 0.000000 8 Br 3.775004 5.510414 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 2.589910 2.320462 2 17 0 0.000000 -2.589910 2.320462 3 17 0 1.631310 0.000000 0.474695 4 13 0 0.000000 -1.634143 0.450252 5 13 0 0.000000 1.634143 0.450252 6 17 0 -1.631310 0.000000 0.474695 7 35 0 0.000000 -2.755207 -1.524884 8 35 0 0.000000 2.755207 -1.524884 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5290988 0.2530056 0.1958501 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.1821650937 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4222. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.55D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\za511\3rdyearlab\MINI PROJECT\12-12-14\STRUCTURE 4\ZA_STRCUTURE4_OPTI_PP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B2) (B1) (B1) (B2) (A1) (B1) (A1) (B2) (A2) (A2) (B1) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=37734152. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41592822 A.U. after 10 cycles NFock= 10 Conv=0.15D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4222. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000542336 0.002349480 2 17 0.000000000 -0.000542336 0.002349480 3 17 0.001682664 0.000000000 0.001690743 4 13 0.000000000 0.003205769 -0.004081992 5 13 0.000000000 -0.003205769 -0.004081992 6 17 -0.001682664 0.000000000 0.001690743 7 35 0.000000000 -0.000398495 0.000041770 8 35 0.000000000 0.000398495 0.000041770 ------------------------------------------------------------------- Cartesian Forces: Max 0.004081992 RMS 0.001793607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001845313 RMS 0.001186824 Search for a local minimum. Step number 11 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -1.01D-03 DEPred=-8.25D-04 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 1.04D-01 DXNew= 2.1069D+00 3.1072D-01 Trust test= 1.23D+00 RLast= 1.04D-01 DXMaxT set to 1.25D+00 ITU= 1 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.08881 0.08882 0.10077 0.10263 0.11611 Eigenvalues --- 0.16181 0.17971 0.17971 0.18136 0.18136 Eigenvalues --- 0.18602 0.20445 0.22744 0.28368 0.87055 Eigenvalues --- 2.54413 2.59560 2.84275 RFO step: Lambda=-3.06780077D-04 EMin= 8.88096560D-02 Quartic linear search produced a step of 0.28342. Iteration 1 RMS(Cart)= 0.01501820 RMS(Int)= 0.00021274 Iteration 2 RMS(Cart)= 0.00019895 RMS(Int)= 0.00010114 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00010114 ClnCor: largest displacement from symmetrization is 1.08D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96895 -0.00185 -0.01255 0.00307 -0.00948 3.95947 R2 3.96895 -0.00185 -0.01255 0.00307 -0.00948 3.95947 R3 4.36367 -0.00140 0.00536 -0.01546 -0.01011 4.35356 R4 4.36367 -0.00140 0.00536 -0.01546 -0.01011 4.35356 R5 4.36367 -0.00140 0.00536 -0.01546 -0.01011 4.35356 R6 4.29178 0.00023 0.00047 0.00742 0.00789 4.29967 R7 4.36367 -0.00140 0.00536 -0.01546 -0.01011 4.35356 R8 4.29178 0.00023 0.00047 0.00742 0.00789 4.29967 A1 1.57242 -0.00037 -0.00703 -0.00295 -0.00995 1.56247 A2 1.88874 0.00181 0.00360 0.01196 0.01538 1.90412 A3 1.88874 0.00181 0.00360 0.01196 0.01538 1.90412 A4 2.15290 -0.00183 -0.00216 -0.01491 -0.01706 2.13584 A5 1.56895 0.00039 0.00712 0.00308 0.01011 1.57906 A6 1.93749 -0.00072 -0.00456 -0.00303 -0.00759 1.92990 A7 1.93749 -0.00072 -0.00456 -0.00303 -0.00759 1.92990 A8 1.88874 0.00181 0.00360 0.01196 0.01538 1.90412 A9 1.88874 0.00181 0.00360 0.01196 0.01538 1.90412 A10 2.15290 -0.00183 -0.00216 -0.01491 -0.01706 2.13584 A11 1.56895 0.00039 0.00712 0.00308 0.01011 1.57906 A12 1.93749 -0.00072 -0.00456 -0.00303 -0.00759 1.92990 A13 1.93749 -0.00072 -0.00456 -0.00303 -0.00759 1.92990 A14 1.57242 -0.00037 -0.00703 -0.00295 -0.00995 1.56247 D1 -1.92669 -0.00122 -0.00322 -0.00877 -0.01215 -1.93884 D2 -0.02117 0.00104 0.00329 0.00631 0.00976 -0.01141 D3 1.94305 0.00031 0.00066 0.00383 0.00451 1.94756 D4 1.92669 0.00122 0.00322 0.00877 0.01215 1.93884 D5 0.02117 -0.00104 -0.00329 -0.00631 -0.00976 0.01141 D6 -1.94305 -0.00031 -0.00066 -0.00383 -0.00451 -1.94756 D7 1.92669 0.00122 0.00322 0.00877 0.01215 1.93884 D8 0.02117 -0.00104 -0.00329 -0.00631 -0.00976 0.01141 D9 -1.94305 -0.00031 -0.00066 -0.00383 -0.00451 -1.94756 D10 -1.92669 -0.00122 -0.00322 -0.00877 -0.01215 -1.93884 D11 -0.02117 0.00104 0.00329 0.00631 0.00976 -0.01141 D12 1.94305 0.00031 0.00066 0.00383 0.00451 1.94756 Item Value Threshold Converged? Maximum Force 0.001845 0.000450 NO RMS Force 0.001187 0.000300 NO Maximum Displacement 0.039412 0.001800 NO RMS Displacement 0.014932 0.001200 NO Predicted change in Energy=-2.076254D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 2.610766 -2.283937 2 17 0 0.000000 -2.610766 -2.283937 3 17 0 -1.635754 0.000000 -0.449671 4 13 0 0.000000 -1.622237 -0.436525 5 13 0 0.000000 1.622237 -0.436525 6 17 0 1.635754 0.000000 -0.449671 7 35 0 0.000000 -2.741764 1.544278 8 35 0 0.000000 2.741764 1.544278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 5.221533 0.000000 3 Cl 3.585572 3.585572 0.000000 4 Al 4.618576 2.095262 2.303805 0.000000 5 Al 2.095262 4.618576 2.303805 3.244473 0.000000 6 Cl 3.585572 3.585572 3.271509 2.303805 2.303805 7 Br 6.580639 3.830455 3.764146 2.275285 4.792503 8 Br 3.830455 6.580639 3.764146 4.792503 2.275285 6 7 8 6 Cl 0.000000 7 Br 3.764146 0.000000 8 Br 3.764146 5.483529 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 2.610766 2.307151 2 17 0 0.000000 -2.610766 2.307151 3 17 0 1.635754 0.000000 0.472885 4 13 0 0.000000 -1.622237 0.459740 5 13 0 0.000000 1.622237 0.459740 6 17 0 -1.635754 0.000000 0.472885 7 35 0 0.000000 -2.741764 -1.521064 8 35 0 0.000000 2.741764 -1.521064 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5317580 0.2536601 0.1967622 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.6233861737 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4228. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.45D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\za511\3rdyearlab\MINI PROJECT\12-12-14\STRUCTURE 4\ZA_STRCUTURE4_OPTI_PP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (A1) (B2) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B2) (B1) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (A2) (B1) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=37734152. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41619906 A.U. after 10 cycles NFock= 10 Conv=0.20D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4228. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000426411 0.000650726 2 17 0.000000000 -0.000426411 0.000650726 3 17 0.001707829 0.000000000 0.000720982 4 13 0.000000000 0.001003040 -0.000915326 5 13 0.000000000 -0.001003040 -0.000915326 6 17 -0.001707829 0.000000000 0.000720982 7 35 0.000000000 0.000040981 -0.000456383 8 35 0.000000000 -0.000040981 -0.000456383 ------------------------------------------------------------------- Cartesian Forces: Max 0.001707829 RMS 0.000712720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000929114 RMS 0.000594207 Search for a local minimum. Step number 12 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -2.71D-04 DEPred=-2.08D-04 R= 1.30D+00 TightC=F SS= 1.41D+00 RLast= 6.27D-02 DXNew= 2.1069D+00 1.8798D-01 Trust test= 1.30D+00 RLast= 6.27D-02 DXMaxT set to 1.25D+00 ITU= 1 1 1 1 1 1 1 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06519 0.08882 0.09888 0.10099 0.12031 Eigenvalues --- 0.16076 0.17010 0.18104 0.18104 0.18195 Eigenvalues --- 0.18195 0.20378 0.22698 0.29524 0.87055 Eigenvalues --- 2.53592 2.59907 2.84285 RFO step: Lambda=-5.30755790D-05 EMin= 6.51927782D-02 Quartic linear search produced a step of 0.46172. Iteration 1 RMS(Cart)= 0.00907330 RMS(Int)= 0.00007392 Iteration 2 RMS(Cart)= 0.00005620 RMS(Int)= 0.00004553 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004553 ClnCor: largest displacement from symmetrization is 2.84D-12 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95947 -0.00037 -0.00438 0.00212 -0.00226 3.95721 R2 3.95947 -0.00037 -0.00438 0.00212 -0.00226 3.95721 R3 4.35356 -0.00083 -0.00467 -0.00591 -0.01058 4.34298 R4 4.35356 -0.00083 -0.00467 -0.00591 -0.01058 4.34298 R5 4.35356 -0.00083 -0.00467 -0.00591 -0.01058 4.34298 R6 4.29967 -0.00042 0.00364 -0.00514 -0.00149 4.29817 R7 4.35356 -0.00083 -0.00467 -0.00591 -0.01058 4.34298 R8 4.29967 -0.00042 0.00364 -0.00514 -0.00149 4.29817 A1 1.56247 0.00075 -0.00460 0.00421 -0.00037 1.56210 A2 1.90412 0.00093 0.00710 0.00269 0.00971 1.91383 A3 1.90412 0.00093 0.00710 0.00269 0.00971 1.91383 A4 2.13584 -0.00086 -0.00788 -0.00332 -0.01118 2.12466 A5 1.57906 -0.00075 0.00467 -0.00420 0.00042 1.57948 A6 1.92990 -0.00009 -0.00350 0.00103 -0.00248 1.92742 A7 1.92990 -0.00009 -0.00350 0.00103 -0.00248 1.92742 A8 1.90412 0.00093 0.00710 0.00269 0.00971 1.91383 A9 1.90412 0.00093 0.00710 0.00269 0.00971 1.91383 A10 2.13584 -0.00086 -0.00788 -0.00332 -0.01118 2.12466 A11 1.57906 -0.00075 0.00467 -0.00420 0.00042 1.57948 A12 1.92990 -0.00009 -0.00350 0.00103 -0.00248 1.92742 A13 1.92990 -0.00009 -0.00350 0.00103 -0.00248 1.92742 A14 1.56247 0.00075 -0.00460 0.00421 -0.00037 1.56210 D1 -1.93884 -0.00039 -0.00561 -0.00067 -0.00635 -1.94519 D2 -0.01141 0.00045 0.00451 0.00101 0.00557 -0.00584 D3 1.94756 0.00004 0.00208 0.00056 0.00266 1.95022 D4 1.93884 0.00039 0.00561 0.00067 0.00635 1.94519 D5 0.01141 -0.00045 -0.00451 -0.00101 -0.00557 0.00584 D6 -1.94756 -0.00004 -0.00208 -0.00056 -0.00266 -1.95022 D7 1.93884 0.00039 0.00561 0.00067 0.00635 1.94519 D8 0.01141 -0.00045 -0.00451 -0.00101 -0.00557 0.00584 D9 -1.94756 -0.00004 -0.00208 -0.00056 -0.00266 -1.95022 D10 -1.93884 -0.00039 -0.00561 -0.00067 -0.00635 -1.94519 D11 -0.01141 0.00045 0.00451 0.00101 0.00557 -0.00584 D12 1.94756 0.00004 0.00208 0.00056 0.00266 1.95022 Item Value Threshold Converged? Maximum Force 0.000929 0.000450 NO RMS Force 0.000594 0.000300 NO Maximum Displacement 0.028856 0.001800 NO RMS Displacement 0.009057 0.001200 NO Predicted change in Energy=-5.673905D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 2.626036 -2.276346 2 17 0 0.000000 -2.626036 -2.276346 3 17 0 -1.632117 0.000000 -0.447579 4 13 0 0.000000 -1.617995 -0.440871 5 13 0 0.000000 1.617995 -0.440871 6 17 0 1.632117 0.000000 -0.447579 7 35 0 0.000000 -2.737670 1.538941 8 35 0 0.000000 2.737670 1.538941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 5.252073 0.000000 3 Cl 3.592250 3.592250 0.000000 4 Al 4.623934 2.094067 2.298208 0.000000 5 Al 2.094067 4.623934 2.298208 3.235989 0.000000 6 Cl 3.592250 3.592250 3.264234 2.298208 2.298208 7 Br 6.582230 3.816920 3.755649 2.274494 4.784502 8 Br 3.816920 6.582230 3.755649 4.784502 2.274494 6 7 8 6 Cl 0.000000 7 Br 3.755649 0.000000 8 Br 3.755649 5.475339 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 2.626036 2.298601 2 17 0 0.000000 -2.626036 2.298601 3 17 0 1.632117 0.000000 0.469834 4 13 0 0.000000 -1.617995 0.463125 5 13 0 0.000000 1.617995 0.463125 6 17 0 -1.632117 0.000000 0.469834 7 35 0 0.000000 -2.737670 -1.516686 8 35 0 0.000000 2.737670 -1.516686 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5349719 0.2535992 0.1970359 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 826.1306421490 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.42D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\za511\3rdyearlab\MINI PROJECT\12-12-14\STRUCTURE 4\ZA_STRCUTURE4_OPTI_PP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (A2) (B1) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=37734152. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41626442 A.U. after 9 cycles NFock= 9 Conv=0.80D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000137220 0.000086958 2 17 0.000000000 -0.000137220 0.000086958 3 17 0.000536243 0.000000000 0.000161676 4 13 0.000000000 -0.000273098 -0.000239598 5 13 0.000000000 0.000273098 -0.000239598 6 17 -0.000536243 0.000000000 0.000161676 7 35 0.000000000 -0.000097305 -0.000009035 8 35 0.000000000 0.000097305 -0.000009035 ------------------------------------------------------------------- Cartesian Forces: Max 0.000536243 RMS 0.000200339 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000716171 RMS 0.000280059 Search for a local minimum. Step number 13 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 DE= -6.54D-05 DEPred=-5.67D-05 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.78D-02 DXNew= 2.1069D+00 1.1339D-01 Trust test= 1.15D+00 RLast= 3.78D-02 DXMaxT set to 1.25D+00 ITU= 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.06147 0.08882 0.10085 0.10225 0.11730 Eigenvalues --- 0.16044 0.16496 0.18141 0.18141 0.18189 Eigenvalues --- 0.18189 0.20356 0.22732 0.28309 0.87055 Eigenvalues --- 2.53325 2.59818 2.84288 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 RFO step: Lambda=-5.72931338D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.18074 -0.18074 Iteration 1 RMS(Cart)= 0.00317834 RMS(Int)= 0.00000324 Iteration 2 RMS(Cart)= 0.00000380 RMS(Int)= 0.00000181 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000181 ClnCor: largest displacement from symmetrization is 1.65D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95721 -0.00001 -0.00041 0.00001 -0.00040 3.95682 R2 3.95721 -0.00001 -0.00041 0.00001 -0.00040 3.95682 R3 4.34298 -0.00001 -0.00191 -0.00026 -0.00217 4.34081 R4 4.34298 -0.00001 -0.00191 -0.00026 -0.00217 4.34081 R5 4.34298 -0.00001 -0.00191 -0.00026 -0.00217 4.34081 R6 4.29817 0.00004 -0.00027 0.00154 0.00127 4.29944 R7 4.34298 -0.00001 -0.00191 -0.00026 -0.00217 4.34081 R8 4.29817 0.00004 -0.00027 0.00154 0.00127 4.29944 A1 1.56210 0.00072 -0.00007 0.00302 0.00296 1.56505 A2 1.91383 0.00030 0.00175 0.00053 0.00228 1.91611 A3 1.91383 0.00030 0.00175 0.00053 0.00228 1.91611 A4 2.12466 -0.00026 -0.00202 -0.00032 -0.00234 2.12233 A5 1.57948 -0.00072 0.00008 -0.00302 -0.00295 1.57653 A6 1.92742 0.00013 -0.00045 0.00079 0.00034 1.92776 A7 1.92742 0.00013 -0.00045 0.00079 0.00034 1.92776 A8 1.91383 0.00030 0.00175 0.00053 0.00228 1.91611 A9 1.91383 0.00030 0.00175 0.00053 0.00228 1.91611 A10 2.12466 -0.00026 -0.00202 -0.00032 -0.00234 2.12233 A11 1.57948 -0.00072 0.00008 -0.00302 -0.00295 1.57653 A12 1.92742 0.00013 -0.00045 0.00079 0.00034 1.92776 A13 1.92742 0.00013 -0.00045 0.00079 0.00034 1.92776 A14 1.56210 0.00072 -0.00007 0.00302 0.00296 1.56505 D1 -1.94519 0.00001 -0.00115 0.00069 -0.00046 -1.94565 D2 -0.00584 0.00010 0.00101 0.00017 0.00118 -0.00466 D3 1.95022 -0.00003 0.00048 -0.00008 0.00041 1.95063 D4 1.94519 -0.00001 0.00115 -0.00069 0.00046 1.94565 D5 0.00584 -0.00010 -0.00101 -0.00017 -0.00118 0.00466 D6 -1.95022 0.00003 -0.00048 0.00008 -0.00041 -1.95063 D7 1.94519 -0.00001 0.00115 -0.00069 0.00046 1.94565 D8 0.00584 -0.00010 -0.00101 -0.00017 -0.00118 0.00466 D9 -1.95022 0.00003 -0.00048 0.00008 -0.00041 -1.95063 D10 -1.94519 0.00001 -0.00115 0.00069 -0.00046 -1.94565 D11 -0.00584 0.00010 0.00101 0.00017 0.00118 -0.00466 D12 1.95022 -0.00003 0.00048 -0.00008 0.00041 1.95063 Item Value Threshold Converged? Maximum Force 0.000716 0.000450 NO RMS Force 0.000280 0.000300 YES Maximum Displacement 0.009143 0.001800 NO RMS Displacement 0.003176 0.001200 NO Predicted change in Energy=-6.620997D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 2.630874 -2.275170 2 17 0 0.000000 -2.630874 -2.275170 3 17 0 -1.628914 0.000000 -0.447069 4 13 0 0.000000 -1.619597 -0.441716 5 13 0 0.000000 1.619597 -0.441716 6 17 0 1.628914 0.000000 -0.447069 7 35 0 0.000000 -2.740623 1.538100 8 35 0 0.000000 2.740623 1.538100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 5.261749 0.000000 3 Cl 3.593997 3.593997 0.000000 4 Al 4.629045 2.093856 2.297060 0.000000 5 Al 2.093856 4.629045 2.297060 3.239194 0.000000 6 Cl 3.593997 3.593997 3.257828 2.297060 2.297060 7 Br 6.587413 3.814849 3.755698 2.275164 4.788652 8 Br 3.814849 6.587413 3.755698 4.788652 2.275164 6 7 8 6 Cl 0.000000 7 Br 3.755698 0.000000 8 Br 3.755698 5.481245 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 2.630874 2.297281 2 17 0 0.000000 -2.630874 2.297281 3 17 0 1.628914 0.000000 0.469180 4 13 0 0.000000 -1.619597 0.463828 5 13 0 0.000000 1.619597 0.463828 6 17 0 -1.628914 0.000000 0.469180 7 35 0 0.000000 -2.740623 -1.515989 8 35 0 0.000000 2.740623 -1.515989 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5358199 0.2531062 0.1967408 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 826.0832304850 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.45D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\za511\3rdyearlab\MINI PROJECT\12-12-14\STRUCTURE 4\ZA_STRCUTURE4_OPTI_PP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=37734152. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41627313 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000079158 0.000001975 2 17 0.000000000 -0.000079158 0.000001975 3 17 -0.000021635 0.000000000 0.000078919 4 13 0.000000000 -0.000428574 0.000039656 5 13 0.000000000 0.000428574 0.000039656 6 17 0.000021635 0.000000000 0.000078919 7 35 0.000000000 0.000000790 -0.000120549 8 35 0.000000000 -0.000000790 -0.000120549 ------------------------------------------------------------------- Cartesian Forces: Max 0.000428574 RMS 0.000133150 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000333979 RMS 0.000148563 Search for a local minimum. Step number 14 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 DE= -8.72D-06 DEPred=-6.62D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 9.82D-03 DXNew= 2.1069D+00 2.9469D-02 Trust test= 1.32D+00 RLast= 9.82D-03 DXMaxT set to 1.25D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.06379 0.08882 0.10049 0.10729 0.12332 Eigenvalues --- 0.14237 0.16058 0.18123 0.18123 0.18165 Eigenvalues --- 0.18165 0.20362 0.20800 0.23100 0.87055 Eigenvalues --- 2.53432 2.59665 2.84288 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 RFO step: Lambda=-1.90095491D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.57021 -0.62699 0.05678 Iteration 1 RMS(Cart)= 0.00251343 RMS(Int)= 0.00000193 Iteration 2 RMS(Cart)= 0.00000140 RMS(Int)= 0.00000145 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000145 ClnCor: largest displacement from symmetrization is 1.14D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95682 0.00004 -0.00010 -0.00002 -0.00012 3.95669 R2 3.95682 0.00004 -0.00010 -0.00002 -0.00012 3.95669 R3 4.34081 0.00019 -0.00064 0.00128 0.00065 4.34146 R4 4.34081 0.00019 -0.00064 0.00128 0.00065 4.34146 R5 4.34081 0.00019 -0.00064 0.00128 0.00065 4.34146 R6 4.29944 -0.00011 0.00081 -0.00200 -0.00119 4.29825 R7 4.34081 0.00019 -0.00064 0.00128 0.00065 4.34146 R8 4.29944 -0.00011 0.00081 -0.00200 -0.00119 4.29825 A1 1.56505 0.00033 0.00171 0.00071 0.00241 1.56747 A2 1.91611 0.00013 0.00075 0.00049 0.00125 1.91736 A3 1.91611 0.00013 0.00075 0.00049 0.00125 1.91736 A4 2.12233 -0.00013 -0.00070 -0.00046 -0.00115 2.12117 A5 1.57653 -0.00033 -0.00171 -0.00070 -0.00241 1.57412 A6 1.92776 0.00008 0.00034 0.00007 0.00040 1.92816 A7 1.92776 0.00008 0.00034 0.00007 0.00040 1.92816 A8 1.91611 0.00013 0.00075 0.00049 0.00125 1.91736 A9 1.91611 0.00013 0.00075 0.00049 0.00125 1.91736 A10 2.12233 -0.00013 -0.00070 -0.00046 -0.00115 2.12117 A11 1.57653 -0.00033 -0.00171 -0.00070 -0.00241 1.57412 A12 1.92776 0.00008 0.00034 0.00007 0.00040 1.92816 A13 1.92776 0.00008 0.00034 0.00007 0.00040 1.92816 A14 1.56505 0.00033 0.00171 0.00071 0.00241 1.56747 D1 -1.94565 0.00002 0.00010 0.00015 0.00025 -1.94540 D2 -0.00466 0.00005 0.00036 0.00048 0.00083 -0.00383 D3 1.95063 0.00001 0.00008 0.00028 0.00035 1.95098 D4 1.94565 -0.00002 -0.00010 -0.00015 -0.00025 1.94540 D5 0.00466 -0.00005 -0.00036 -0.00048 -0.00083 0.00383 D6 -1.95063 -0.00001 -0.00008 -0.00028 -0.00035 -1.95098 D7 1.94565 -0.00002 -0.00010 -0.00015 -0.00025 1.94540 D8 0.00466 -0.00005 -0.00036 -0.00048 -0.00083 0.00383 D9 -1.95063 -0.00001 -0.00008 -0.00028 -0.00035 -1.95098 D10 -1.94565 0.00002 0.00010 0.00015 0.00025 -1.94540 D11 -0.00466 0.00005 0.00036 0.00048 0.00083 -0.00383 D12 1.95063 0.00001 0.00008 0.00028 0.00035 1.95098 Item Value Threshold Converged? Maximum Force 0.000334 0.000450 YES RMS Force 0.000149 0.000300 YES Maximum Displacement 0.006316 0.001800 NO RMS Displacement 0.002513 0.001200 NO Predicted change in Energy=-2.463492D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 2.634217 -2.274602 2 17 0 0.000000 -2.634217 -2.274602 3 17 0 -1.627205 0.000000 -0.446245 4 13 0 0.000000 -1.621802 -0.441849 5 13 0 0.000000 1.621802 -0.441849 6 17 0 1.627205 0.000000 -0.446245 7 35 0 0.000000 -2.743540 1.536840 8 35 0 0.000000 2.743540 1.536840 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 5.268433 0.000000 3 Cl 3.595800 3.595800 0.000000 4 Al 4.633862 2.093793 2.297402 0.000000 5 Al 2.093793 4.633862 2.297402 3.243603 0.000000 6 Cl 3.595800 3.595800 3.254410 2.297402 2.297402 7 Br 6.591461 3.813009 3.755987 2.274534 4.792850 8 Br 3.813009 6.591461 3.755987 4.792850 2.274534 6 7 8 6 Cl 0.000000 7 Br 3.755987 0.000000 8 Br 3.755987 5.487080 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 2.634217 2.296443 2 17 0 0.000000 -2.634217 2.296443 3 17 0 1.627205 0.000000 0.468086 4 13 0 0.000000 -1.621802 0.463690 5 13 0 0.000000 1.621802 0.463690 6 17 0 -1.627205 0.000000 0.468086 7 35 0 0.000000 -2.743540 -1.514999 8 35 0 0.000000 2.743540 -1.514999 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5365076 0.2526314 0.1964867 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.8813768507 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.48D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\za511\3rdyearlab\MINI PROJECT\12-12-14\STRUCTURE 4\ZA_STRCUTURE4_OPTI_PP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=37734152. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41627632 A.U. after 7 cycles NFock= 7 Conv=0.39D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000031836 -0.000026216 2 17 0.000000000 -0.000031836 -0.000026216 3 17 -0.000179816 0.000000000 0.000033210 4 13 0.000000000 -0.000158531 -0.000038083 5 13 0.000000000 0.000158531 -0.000038083 6 17 0.000179816 0.000000000 0.000033210 7 35 0.000000000 -0.000060106 0.000031088 8 35 0.000000000 0.000060106 0.000031088 ------------------------------------------------------------------- Cartesian Forces: Max 0.000179816 RMS 0.000074330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000152057 RMS 0.000062224 Search for a local minimum. Step number 15 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 DE= -3.18D-06 DEPred=-2.46D-06 R= 1.29D+00 TightC=F SS= 1.41D+00 RLast= 6.39D-03 DXNew= 2.1069D+00 1.9165D-02 Trust test= 1.29D+00 RLast= 6.39D-03 DXMaxT set to 1.25D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05878 0.08197 0.08882 0.11232 0.12061 Eigenvalues --- 0.13693 0.16071 0.18107 0.18107 0.18146 Eigenvalues --- 0.18146 0.19626 0.20368 0.22951 0.87055 Eigenvalues --- 2.53557 2.59564 2.84288 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 RFO step: Lambda=-3.78077487D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.31416 -0.29006 -0.07926 0.05516 Iteration 1 RMS(Cart)= 0.00116525 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000026 RMS(Int)= 0.00000078 ClnCor: largest displacement from symmetrization is 9.47D-13 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95669 0.00004 0.00008 -0.00005 0.00003 3.95672 R2 3.95669 0.00004 0.00008 -0.00005 0.00003 3.95672 R3 4.34146 0.00015 0.00073 0.00057 0.00131 4.34277 R4 4.34146 0.00015 0.00073 0.00057 0.00131 4.34277 R5 4.34146 0.00015 0.00073 0.00057 0.00131 4.34277 R6 4.29825 0.00006 -0.00026 0.00065 0.00039 4.29864 R7 4.34146 0.00015 0.00073 0.00057 0.00131 4.34277 R8 4.29825 0.00006 -0.00026 0.00065 0.00039 4.29864 A1 1.56747 0.00005 0.00085 -0.00010 0.00075 1.56822 A2 1.91736 0.00002 -0.00009 0.00038 0.00029 1.91765 A3 1.91736 0.00002 -0.00009 0.00038 0.00029 1.91765 A4 2.12117 -0.00005 0.00020 -0.00052 -0.00032 2.12086 A5 1.57412 -0.00005 -0.00085 0.00010 -0.00075 1.57337 A6 1.92816 0.00003 0.00027 -0.00008 0.00020 1.92836 A7 1.92816 0.00003 0.00027 -0.00008 0.00020 1.92836 A8 1.91736 0.00002 -0.00009 0.00038 0.00029 1.91765 A9 1.91736 0.00002 -0.00009 0.00038 0.00029 1.91765 A10 2.12117 -0.00005 0.00020 -0.00052 -0.00032 2.12086 A11 1.57412 -0.00005 -0.00085 0.00010 -0.00075 1.57337 A12 1.92816 0.00003 0.00027 -0.00008 0.00020 1.92836 A13 1.92816 0.00003 0.00027 -0.00008 0.00020 1.92836 A14 1.56747 0.00005 0.00085 -0.00010 0.00075 1.56822 D1 -1.94540 0.00001 0.00042 -0.00004 0.00038 -1.94501 D2 -0.00383 0.00002 -0.00002 0.00046 0.00044 -0.00338 D3 1.95098 0.00004 -0.00003 0.00041 0.00038 1.95136 D4 1.94540 -0.00001 -0.00042 0.00004 -0.00038 1.94501 D5 0.00383 -0.00002 0.00002 -0.00046 -0.00044 0.00338 D6 -1.95098 -0.00004 0.00003 -0.00041 -0.00038 -1.95136 D7 1.94540 -0.00001 -0.00042 0.00004 -0.00038 1.94501 D8 0.00383 -0.00002 0.00002 -0.00046 -0.00044 0.00338 D9 -1.95098 -0.00004 0.00003 -0.00041 -0.00038 -1.95136 D10 -1.94540 0.00001 0.00042 -0.00004 0.00038 -1.94501 D11 -0.00383 0.00002 -0.00002 0.00046 0.00044 -0.00338 D12 1.95098 0.00004 -0.00003 0.00041 0.00038 1.95136 Item Value Threshold Converged? Maximum Force 0.000152 0.000450 YES RMS Force 0.000062 0.000300 YES Maximum Displacement 0.003770 0.001800 NO RMS Displacement 0.001165 0.001200 YES Predicted change in Energy=-5.607105D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 2.635178 -2.274733 2 17 0 0.000000 -2.635178 -2.274733 3 17 0 -1.627086 0.000000 -0.445774 4 13 0 0.000000 -1.622903 -0.441885 5 13 0 0.000000 1.622903 -0.441885 6 17 0 1.627086 0.000000 -0.445774 7 35 0 0.000000 -2.745535 1.536536 8 35 0 0.000000 2.745535 1.536536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 5.270355 0.000000 3 Cl 3.596757 3.596757 0.000000 4 Al 4.635794 2.093808 2.298095 0.000000 5 Al 2.093808 4.635794 2.298095 3.245806 0.000000 6 Cl 3.596757 3.596757 3.254173 2.298095 2.298095 7 Br 6.593773 3.812867 3.756984 2.274743 4.795561 8 Br 3.812867 6.593773 3.756984 4.795561 2.274743 6 7 8 6 Cl 0.000000 7 Br 3.756984 0.000000 8 Br 3.756984 5.491070 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 2.635178 2.296509 2 17 0 0.000000 -2.635178 2.296509 3 17 0 1.627086 0.000000 0.467550 4 13 0 0.000000 -1.622903 0.463661 5 13 0 0.000000 1.622903 0.463661 6 17 0 -1.627086 0.000000 0.467550 7 35 0 0.000000 -2.745535 -1.514760 8 35 0 0.000000 2.745535 -1.514760 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5365965 0.2523478 0.1963229 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 48 symmetry adapted cartesian basis functions of A1 symmetry. There are 17 symmetry adapted cartesian basis functions of A2 symmetry. There are 26 symmetry adapted cartesian basis functions of B1 symmetry. There are 39 symmetry adapted cartesian basis functions of B2 symmetry. There are 45 symmetry adapted basis functions of A1 symmetry. There are 17 symmetry adapted basis functions of A2 symmetry. There are 25 symmetry adapted basis functions of B1 symmetry. There are 37 symmetry adapted basis functions of B2 symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 825.6850904153 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.50D-03 NBF= 45 17 25 37 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 45 17 25 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\za511\3rdyearlab\MINI PROJECT\12-12-14\STRUCTURE 4\ZA_STRCUTURE4_OPTI_PP.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A1) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (A2) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B1) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) (B2) Keep R1 ints in memory in symmetry-blocked form, NReq=37734152. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41627704 A.U. after 7 cycles NFock= 7 Conv=0.21D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 17 0.000000000 0.000007786 -0.000015233 2 17 0.000000000 -0.000007786 -0.000015233 3 17 -0.000082809 0.000000000 0.000028504 4 13 0.000000000 -0.000014019 0.000005983 5 13 0.000000000 0.000014019 0.000005983 6 17 0.000082809 0.000000000 0.000028504 7 35 0.000000000 -0.000016437 -0.000019253 8 35 0.000000000 0.000016437 -0.000019253 ------------------------------------------------------------------- Cartesian Forces: Max 0.000082809 RMS 0.000027135 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000042794 RMS 0.000025089 Search for a local minimum. Step number 16 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 13 14 15 16 DE= -7.21D-07 DEPred=-5.61D-07 R= 1.29D+00 Trust test= 1.29D+00 RLast= 3.48D-03 DXMaxT set to 1.25D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 0 0 1 0 Eigenvalues --- 0.05522 0.06594 0.08882 0.11681 0.11958 Eigenvalues --- 0.15348 0.16075 0.18102 0.18102 0.18140 Eigenvalues --- 0.18140 0.18954 0.20370 0.22942 0.87055 Eigenvalues --- 2.53610 2.59544 2.84288 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-6.36308615D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.42626 -0.40793 -0.15156 0.15974 -0.02652 Iteration 1 RMS(Cart)= 0.00053849 RMS(Int)= 0.00000051 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000050 ClnCor: largest displacement from symmetrization is 1.51D-12 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95672 0.00002 0.00000 0.00009 0.00010 3.95682 R2 3.95672 0.00002 0.00000 0.00009 0.00010 3.95682 R3 4.34277 0.00004 0.00058 -0.00003 0.00055 4.34332 R4 4.34277 0.00004 0.00058 -0.00003 0.00055 4.34332 R5 4.34277 0.00004 0.00058 -0.00003 0.00055 4.34332 R6 4.29864 -0.00001 -0.00006 -0.00002 -0.00008 4.29856 R7 4.34277 0.00004 0.00058 -0.00003 0.00055 4.34332 R8 4.29864 -0.00001 -0.00006 -0.00002 -0.00008 4.29856 A1 1.56822 -0.00003 -0.00004 -0.00001 -0.00005 1.56817 A2 1.91765 -0.00001 0.00010 -0.00003 0.00007 1.91772 A3 1.91765 -0.00001 0.00010 -0.00003 0.00007 1.91772 A4 2.12086 -0.00002 -0.00014 -0.00010 -0.00024 2.12061 A5 1.57337 0.00003 0.00004 0.00001 0.00005 1.57342 A6 1.92836 0.00001 -0.00002 0.00009 0.00007 1.92843 A7 1.92836 0.00001 -0.00002 0.00009 0.00007 1.92843 A8 1.91765 -0.00001 0.00010 -0.00003 0.00007 1.91772 A9 1.91765 -0.00001 0.00010 -0.00003 0.00007 1.91772 A10 2.12086 -0.00002 -0.00014 -0.00010 -0.00024 2.12061 A11 1.57337 0.00003 0.00004 0.00001 0.00005 1.57342 A12 1.92836 0.00001 -0.00002 0.00009 0.00007 1.92843 A13 1.92836 0.00001 -0.00002 0.00009 0.00007 1.92843 A14 1.56822 -0.00003 -0.00004 -0.00001 -0.00005 1.56817 D1 -1.94501 0.00001 0.00006 0.00021 0.00027 -1.94474 D2 -0.00338 0.00002 0.00020 0.00018 0.00038 -0.00300 D3 1.95136 0.00004 0.00019 0.00030 0.00049 1.95185 D4 1.94501 -0.00001 -0.00006 -0.00021 -0.00027 1.94474 D5 0.00338 -0.00002 -0.00020 -0.00018 -0.00038 0.00300 D6 -1.95136 -0.00004 -0.00019 -0.00030 -0.00049 -1.95185 D7 1.94501 -0.00001 -0.00006 -0.00021 -0.00027 1.94474 D8 0.00338 -0.00002 -0.00020 -0.00018 -0.00038 0.00300 D9 -1.95136 -0.00004 -0.00019 -0.00030 -0.00049 -1.95185 D10 -1.94501 0.00001 0.00006 0.00021 0.00027 -1.94474 D11 -0.00338 0.00002 0.00020 0.00018 0.00038 -0.00300 D12 1.95136 0.00004 0.00019 0.00030 0.00049 1.95185 Item Value Threshold Converged? Maximum Force 0.000043 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.001737 0.001800 YES RMS Displacement 0.000538 0.001200 YES Predicted change in Energy=-9.903822D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,5) 2.0938 -DE/DX = 0.0 ! ! R2 R(2,4) 2.0938 -DE/DX = 0.0 ! ! R3 R(3,4) 2.2981 -DE/DX = 0.0 ! ! R4 R(3,5) 2.2981 -DE/DX = 0.0 ! ! R5 R(4,6) 2.2981 -DE/DX = 0.0 ! ! R6 R(4,7) 2.2747 -DE/DX = 0.0 ! ! R7 R(5,6) 2.2981 -DE/DX = 0.0 ! ! R8 R(5,8) 2.2747 -DE/DX = 0.0 ! ! A1 A(4,3,5) 89.8523 -DE/DX = 0.0 ! ! A2 A(2,4,3) 109.873 -DE/DX = 0.0 ! ! A3 A(2,4,6) 109.873 -DE/DX = 0.0 ! ! A4 A(2,4,7) 121.5161 -DE/DX = 0.0 ! ! A5 A(3,4,6) 90.1473 -DE/DX = 0.0 ! ! A6 A(3,4,7) 110.4869 -DE/DX = 0.0 ! ! A7 A(6,4,7) 110.4869 -DE/DX = 0.0 ! ! A8 A(1,5,3) 109.873 -DE/DX = 0.0 ! ! A9 A(1,5,6) 109.873 -DE/DX = 0.0 ! ! A10 A(1,5,8) 121.5161 -DE/DX = 0.0 ! ! A11 A(3,5,6) 90.1473 -DE/DX = 0.0 ! ! A12 A(3,5,8) 110.4869 -DE/DX = 0.0 ! ! A13 A(6,5,8) 110.4869 -DE/DX = 0.0 ! ! A14 A(4,6,5) 89.8523 -DE/DX = 0.0 ! ! D1 D(5,3,4,2) -111.4411 -DE/DX = 0.0 ! ! D2 D(5,3,4,6) -0.1939 -DE/DX = 0.0 ! ! D3 D(5,3,4,7) 111.8048 -DE/DX = 0.0 ! ! D4 D(4,3,5,1) 111.4411 -DE/DX = 0.0 ! ! D5 D(4,3,5,6) 0.1939 -DE/DX = 0.0 ! ! D6 D(4,3,5,8) -111.8048 -DE/DX = 0.0 ! ! D7 D(2,4,6,5) 111.4411 -DE/DX = 0.0 ! ! D8 D(3,4,6,5) 0.1939 -DE/DX = 0.0 ! ! D9 D(7,4,6,5) -111.8048 -DE/DX = 0.0 ! ! D10 D(1,5,6,4) -111.4411 -DE/DX = 0.0 ! ! D11 D(3,5,6,4) -0.1939 -DE/DX = 0.0 ! ! D12 D(8,5,6,4) 111.8048 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 2.635178 -2.274733 2 17 0 0.000000 -2.635178 -2.274733 3 17 0 -1.627086 0.000000 -0.445774 4 13 0 0.000000 -1.622903 -0.441885 5 13 0 0.000000 1.622903 -0.441885 6 17 0 1.627086 0.000000 -0.445774 7 35 0 0.000000 -2.745535 1.536536 8 35 0 0.000000 2.745535 1.536536 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Cl 0.000000 2 Cl 5.270355 0.000000 3 Cl 3.596757 3.596757 0.000000 4 Al 4.635794 2.093808 2.298095 0.000000 5 Al 2.093808 4.635794 2.298095 3.245806 0.000000 6 Cl 3.596757 3.596757 3.254173 2.298095 2.298095 7 Br 6.593773 3.812867 3.756984 2.274743 4.795561 8 Br 3.812867 6.593773 3.756984 4.795561 2.274743 6 7 8 6 Cl 0.000000 7 Br 3.756984 0.000000 8 Br 3.756984 5.491070 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2V[SGV(Al2Br2Cl2),SGV'(Cl2)] Deg. of freedom 7 Full point group C2V NOp 4 Largest Abelian subgroup C2V NOp 4 Largest concise Abelian subgroup C2V NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 17 0 0.000000 2.635178 2.296509 2 17 0 0.000000 -2.635178 2.296509 3 17 0 1.627086 0.000000 0.467550 4 13 0 0.000000 -1.622903 0.463661 5 13 0 0.000000 1.622903 0.463661 6 17 0 -1.627086 0.000000 0.467550 7 35 0 0.000000 -2.745535 -1.514760 8 35 0 0.000000 2.745535 -1.514760 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5365965 0.2523478 0.1963229 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A1) (B1) (B2) (A1) (A1) (B2) (A1) (B1) (B2) (A1) (B2) (A2) (B1) (A1) (A1) (B1) (A1) (B2) (B1) (A2) (B2) (A1) (A1) (B2) (A2) (B1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A1) (B2) (A1) (B2) (A1) (A2) (A1) (A1) (B1) (B2) (B1) (B2) (A1) (B1) (A1) (A2) (B2) (B1) (A2) (B2) (A1) Virtual (A1) (B2) (B1) (B2) (A1) (A2) (A1) (B2) (A1) (A2) (B2) (B1) (A1) (A1) (B2) (B2) (A1) (A1) (B1) (B2) (A2) (A1) (A2) (B2) (B1) (A1) (B2) (B1) (A1) (A2) (A1) (B2) (B1) (B2) (A1) (B1) (A2) (B1) (A2) (B2) (B1) (A1) (B2) (A1) (B2) (A1) (B2) (A1) (B1) (A2) (B1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B1) (A2) (B2) (A1) (B2) (A1) (B1) (A2) (B2) (A1) (A1) (B2) The electronic state is 1-A1. Alpha occ. eigenvalues -- -101.59182-101.59180-101.53731-101.53730 -56.16349 Alpha occ. eigenvalues -- -56.16347 -9.52754 -9.52749 -9.47107 -9.47104 Alpha occ. eigenvalues -- -7.28552 -7.28550 -7.28463 -7.28463 -7.28121 Alpha occ. eigenvalues -- -7.28118 -7.23068 -7.23068 -7.22602 -7.22602 Alpha occ. eigenvalues -- -7.22580 -7.22580 -4.25132 -4.25131 -2.80531 Alpha occ. eigenvalues -- -2.80531 -2.80452 -2.80449 -2.80281 -2.80280 Alpha occ. eigenvalues -- -0.91066 -0.88775 -0.83726 -0.83569 -0.78009 Alpha occ. eigenvalues -- -0.77937 -0.51124 -0.50844 -0.46393 -0.43572 Alpha occ. eigenvalues -- -0.42596 -0.41232 -0.41196 -0.40142 -0.38673 Alpha occ. eigenvalues -- -0.37250 -0.35496 -0.35259 -0.35066 -0.34946 Alpha occ. eigenvalues -- -0.32284 -0.32274 -0.31964 -0.31905 Alpha virt. eigenvalues -- -0.06381 -0.04769 -0.03207 0.01409 0.01934 Alpha virt. eigenvalues -- 0.02803 0.03043 0.05135 0.08361 0.11548 Alpha virt. eigenvalues -- 0.13397 0.14619 0.14925 0.17130 0.18197 Alpha virt. eigenvalues -- 0.19689 0.27897 0.32849 0.33014 0.33481 Alpha virt. eigenvalues -- 0.33658 0.34856 0.37542 0.37725 0.37823 Alpha virt. eigenvalues -- 0.40943 0.43195 0.43770 0.47877 0.47932 Alpha virt. eigenvalues -- 0.50543 0.51319 0.52098 0.53686 0.54146 Alpha virt. eigenvalues -- 0.54367 0.55270 0.55314 0.58688 0.61795 Alpha virt. eigenvalues -- 0.61981 0.63160 0.64118 0.65070 0.65102 Alpha virt. eigenvalues -- 0.66636 0.69260 0.73871 0.79877 0.80726 Alpha virt. eigenvalues -- 0.81574 0.84434 0.84525 0.85535 0.85674 Alpha virt. eigenvalues -- 0.85742 0.86053 0.89711 0.95230 0.95311 Alpha virt. eigenvalues -- 0.97379 0.97508 1.05787 1.06497 1.09204 Alpha virt. eigenvalues -- 1.14467 1.25508 1.25825 19.16332 19.51604 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Cl 16.823366 0.000022 -0.018393 -0.004522 0.420141 -0.018393 2 Cl 0.000022 16.823366 -0.018393 0.420141 -0.004522 -0.018393 3 Cl -0.018393 -0.018393 16.884159 0.199065 0.199065 -0.050099 4 Al -0.004522 0.420141 0.199065 11.289910 -0.043729 0.199065 5 Al 0.420141 -0.004522 0.199065 -0.043729 11.289910 0.199065 6 Cl -0.018393 -0.018393 -0.050099 0.199065 0.199065 16.884159 7 Br -0.000003 -0.017281 -0.018099 0.449164 -0.002238 -0.018099 8 Br -0.017281 -0.000003 -0.018099 -0.002238 0.449164 -0.018099 7 8 1 Cl -0.000003 -0.017281 2 Cl -0.017281 -0.000003 3 Cl -0.018099 -0.018099 4 Al 0.449164 -0.002238 5 Al -0.002238 0.449164 6 Cl -0.018099 -0.018099 7 Br 6.755555 0.000003 8 Br 0.000003 6.755555 Mulliken charges: 1 1 Cl -0.184937 2 Cl -0.184937 3 Cl -0.159206 4 Al 0.493146 5 Al 0.493146 6 Cl -0.159206 7 Br -0.149003 8 Br -0.149003 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Cl -0.184937 2 Cl -0.184937 3 Cl -0.159206 4 Al 0.493146 5 Al 0.493146 6 Cl -0.159206 7 Br -0.149003 8 Br -0.149003 Electronic spatial extent (au): = 2836.0420 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.1980 Tot= 0.1980 Quadrupole moment (field-independent basis, Debye-Ang): XX= -102.9075 YY= -116.8548 ZZ= -114.4882 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.5093 YY= -5.4380 ZZ= -3.0713 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -115.4744 XYY= 0.0000 XXY= 0.0000 XXZ= -32.8346 XZZ= 0.0000 YZZ= 0.0000 YYZ= -38.1215 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -521.2942 YYYY= -3093.5246 ZZZZ= -1429.9777 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -572.0769 XXZZ= -330.8199 YYZZ= -767.6761 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 8.256850904153D+02 E-N=-7.234795838529D+03 KE= 2.329923241499D+03 Symmetry A1 KE= 1.052371499146D+03 Symmetry A2 KE= 1.119189716288D+02 Symmetry B1 KE= 4.820988085414D+02 Symmetry B2 KE= 6.835339621824D+02 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 STRUCTURE 3 OPTI PP||0,1|Cl,0.,2.6351777293,-2.274 7329869|Cl,0.,-2.6351777293,-2.2747329869|Cl,-1.627086327,0.,-0.445773 8728|Al,0.,-1.6229031655,-0.4418851192|Al,0.,1.6229031655,-0.441885119 2|Cl,1.627086327,0.,-0.4457738728|Br,0.,-2.7455351034,1.5365363489|Br, 0.,2.7455351034,1.5365363489||Version=EM64W-G09RevD.01|State=1-A1|HF=- 2352.416277|RMSD=2.070e-009|RMSF=2.713e-005|Dipole=0.,0.,-0.0778988|Qu adrupole=6.3264756,-4.0430103,-2.2834652,0.,0.,0.|PG=C02V [SGV(Al2Br2C l2),SGV'(Cl2)]||@ I do not feel obliged to believe that the same God who has endowed us with sense, reason, and intellect has intended us to forgo their use. --Galileo Galilei Job cpu time: 0 days 0 hours 1 minutes 46.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 12 19:29:14 2014.