Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4340. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 20-Oct-2014 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LAB WEEK\Al2Cl2Br2_2nd_Iso_op t.chk Default route: MaxDisk=10GB ----------------------------------------------------- # opt b3lyp/gen geom=connectivity gfinput pseudo=read ----------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------------------------ Al2Cl2Br2 Second Isomer Optimisation ------------------------------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0.15006 0.97523 0. Al -1.39323 2.51842 -0.00027 Cl -1.39319 0.97523 0. Cl 1.06396 0.06098 1.82935 Cl 1.06403 0.06145 -1.82955 Cl -2.30671 3.43156 -1.83039 Br -2.36917 3.49434 1.95094 Br 0.15 2.51842 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 1.5432 estimate D2E/DX2 ! ! R2 R(1,4) 2.24 estimate D2E/DX2 ! ! R3 R(1,5) 2.24 estimate D2E/DX2 ! ! R4 R(1,8) 1.5432 estimate D2E/DX2 ! ! R5 R(2,3) 1.5432 estimate D2E/DX2 ! ! R6 R(2,6) 2.24 estimate D2E/DX2 ! ! R7 R(2,7) 2.39 estimate D2E/DX2 ! ! R8 R(2,8) 1.5432 estimate D2E/DX2 ! ! A1 A(3,1,4) 114.0787 estimate D2E/DX2 ! ! A2 A(3,1,5) 114.0807 estimate D2E/DX2 ! ! A3 A(3,1,8) 89.9977 estimate D2E/DX2 ! ! A4 A(4,1,5) 109.5156 estimate D2E/DX2 ! ! A5 A(4,1,8) 114.0896 estimate D2E/DX2 ! ! A6 A(5,1,8) 114.0763 estimate D2E/DX2 ! ! A7 A(3,2,6) 114.067 estimate D2E/DX2 ! ! A8 A(3,2,7) 114.0921 estimate D2E/DX2 ! ! A9 A(3,2,8) 89.9985 estimate D2E/DX2 ! ! A10 A(6,2,7) 109.5139 estimate D2E/DX2 ! ! A11 A(6,2,8) 114.0758 estimate D2E/DX2 ! ! A12 A(7,2,8) 114.0918 estimate D2E/DX2 ! ! A13 A(1,3,2) 90.0016 estimate D2E/DX2 ! ! A14 A(1,8,2) 90.0022 estimate D2E/DX2 ! ! D1 D(4,1,3,2) 116.5645 estimate D2E/DX2 ! ! D2 D(5,1,3,2) -116.53 estimate D2E/DX2 ! ! D3 D(8,1,3,2) 0.01 estimate D2E/DX2 ! ! D4 D(3,1,8,2) -0.01 estimate D2E/DX2 ! ! D5 D(4,1,8,2) -116.5547 estimate D2E/DX2 ! ! D6 D(5,1,8,2) 116.5339 estimate D2E/DX2 ! ! D7 D(6,2,3,1) 116.5268 estimate D2E/DX2 ! ! D8 D(7,2,3,1) -116.5703 estimate D2E/DX2 ! ! D9 D(8,2,3,1) -0.01 estimate D2E/DX2 ! ! D10 D(3,2,8,1) 0.01 estimate D2E/DX2 ! ! D11 D(6,2,8,1) -116.5189 estimate D2E/DX2 ! ! D12 D(7,2,8,1) 116.5706 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.150058 0.975232 0.000000 2 13 0 -1.393232 2.518419 -0.000270 3 17 0 -1.393189 0.975232 0.000000 4 17 0 1.063957 0.060980 1.829352 5 17 0 1.064029 0.061453 -1.829554 6 17 0 -2.306711 3.431555 -1.830390 7 35 0 -2.369171 3.494343 1.950939 8 35 0 0.149997 2.518422 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.182469 0.000000 3 Cl 1.543247 1.543187 0.000000 4 Cl 2.240000 3.927379 3.196867 0.000000 5 Cl 2.240000 3.926969 3.196901 3.658906 0.000000 6 Cl 3.926775 2.240000 3.196619 6.009650 4.766495 7 Br 4.061847 2.390000 3.332360 4.856865 6.153350 8 Br 1.543190 1.543229 2.182397 3.197011 3.196782 6 7 8 6 Cl 0.000000 7 Br 3.782366 0.000000 8 Br 3.196804 3.332385 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.371327 -0.218312 -0.135671 2 13 0 -0.699910 0.469262 -0.115911 3 17 0 0.320878 0.112287 -1.216815 4 17 0 2.022368 -2.361551 -0.119084 5 17 0 3.173806 1.110993 -0.175870 6 17 0 -1.349685 2.612880 -0.133012 7 35 0 -2.623973 -0.947859 -0.072888 8 35 0 0.350440 0.138410 0.965226 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7376764 0.3863653 0.2911455 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 8 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+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 **** 3 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 8 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 930.2446749877 Hartrees. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4355. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 9.82D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2350.78182607 A.U. after 13 cycles NFock= 13 Conv=0.85D-08 -V/T= 2.0059 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.62394-101.52294-101.52268-101.52246 -56.15865 Alpha occ. eigenvalues -- -56.15613 -9.61433 -9.45501 -9.45474 -9.45453 Alpha occ. eigenvalues -- -7.36759 -7.36751 -7.36118 -7.21465 -7.21439 Alpha occ. eigenvalues -- -7.21416 -7.21013 -7.21005 -7.20987 -7.20979 Alpha occ. eigenvalues -- -7.20965 -7.20958 -4.33243 -4.33104 -2.89634 Alpha occ. eigenvalues -- -2.89080 -2.88517 -2.88080 -2.86265 -2.86178 Alpha occ. eigenvalues -- -1.19637 -1.00059 -0.82180 -0.81490 -0.81080 Alpha occ. eigenvalues -- -0.76639 -0.66721 -0.66397 -0.64841 -0.59574 Alpha occ. eigenvalues -- -0.50953 -0.43303 -0.42238 -0.39268 -0.38453 Alpha occ. eigenvalues -- -0.35746 -0.34654 -0.34159 -0.33501 -0.33334 Alpha occ. eigenvalues -- -0.32929 -0.32139 -0.31015 -0.30519 Alpha virt. eigenvalues -- -0.05856 -0.00549 -0.00110 0.01078 0.01916 Alpha virt. eigenvalues -- 0.03114 0.04854 0.04999 0.07320 0.08079 Alpha virt. eigenvalues -- 0.11031 0.13911 0.14832 0.18002 0.18339 Alpha virt. eigenvalues -- 0.20008 0.24398 0.25165 0.26415 0.28594 Alpha virt. eigenvalues -- 0.29631 0.31619 0.36332 0.36709 0.39710 Alpha virt. eigenvalues -- 0.40698 0.42213 0.43972 0.45406 0.47632 Alpha virt. eigenvalues -- 0.51689 0.52427 0.53171 0.54317 0.56667 Alpha virt. eigenvalues -- 0.58244 0.60169 0.60381 0.61173 0.63759 Alpha virt. eigenvalues -- 0.66230 0.67342 0.68185 0.69132 0.80040 Alpha virt. eigenvalues -- 0.81561 0.82995 0.86385 0.86927 0.87013 Alpha virt. eigenvalues -- 0.87463 0.87682 0.87981 0.89547 0.91556 Alpha virt. eigenvalues -- 0.92963 0.93351 0.94839 1.00261 1.02471 Alpha virt. eigenvalues -- 1.04055 1.08929 1.12098 1.20597 1.23999 Alpha virt. eigenvalues -- 1.41927 1.50504 1.62180 19.38195 20.43237 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 12.845809 -0.687349 0.329289 0.387403 0.391745 -0.017651 2 Al -0.687349 12.915244 0.301292 -0.013237 -0.016352 0.386489 3 Cl 0.329289 0.301292 15.914869 -0.025111 -0.025458 -0.025572 4 Cl 0.387403 -0.013237 -0.025111 16.963395 -0.021369 -0.000068 5 Cl 0.391745 -0.016352 -0.025458 -0.021369 16.964060 -0.000068 6 Cl -0.017651 0.386489 -0.025572 -0.000068 -0.000068 16.970131 7 Br -0.012861 0.436657 -0.023803 -0.000134 -0.000067 -0.022171 8 Br 0.378503 0.382512 -0.294447 -0.032783 -0.033827 -0.032741 7 8 1 Al -0.012861 0.378503 2 Al 0.436657 0.382512 3 Cl -0.023803 -0.294447 4 Cl -0.000134 -0.032783 5 Cl -0.000067 -0.033827 6 Cl -0.022171 -0.032741 7 Br 6.860619 -0.033280 8 Br -0.033280 5.214793 Mulliken charges: 1 1 Al -0.614887 2 Al -0.705256 3 Cl 0.848942 4 Cl -0.258095 5 Cl -0.258663 6 Cl -0.258347 7 Br -0.204961 8 Br 1.451269 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al -0.614887 2 Al -0.705256 3 Cl 0.848942 4 Cl -0.258095 5 Cl -0.258663 6 Cl -0.258347 7 Br -0.204961 8 Br 1.451269 Electronic spatial extent (au): = 2495.9917 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0919 Y= 0.0369 Z= 0.0436 Tot= 0.1082 Quadrupole moment (field-independent basis, Debye-Ang): XX= -125.5600 YY= -117.6048 ZZ= -95.0009 XY= 2.7107 XZ= 0.3573 YZ= 0.2233 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.8381 YY= -4.8829 ZZ= 17.7210 XY= 2.7107 XZ= 0.3573 YZ= 0.2233 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -95.0938 YYY= -31.9834 ZZZ= 27.9802 XYY= -28.8520 XXY= -9.7536 XXZ= 14.0929 XZZ= -21.9195 YZZ= -7.8724 YYZ= 13.0229 XYZ= -0.1210 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2380.6563 YYYY= -1355.8850 ZZZZ= -295.2053 XXXY= 86.9788 XXXZ= 23.4073 YYYX= 124.8659 YYYZ= 8.0409 ZZZX= 17.3372 ZZZY= 6.8918 XXYY= -627.8552 XXZZ= -420.4480 YYZZ= -270.5652 XXYZ= 2.9958 YYXZ= 6.9070 ZZXY= 28.9911 N-N= 9.302446749877D+02 E-N=-7.444059221117D+03 KE= 2.336907306714D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4355. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.721935630 -1.004315541 -0.000413746 2 13 -1.000163205 0.717977612 -0.007548906 3 17 -0.835357726 -0.836747492 -0.000394121 4 17 -0.012570048 0.009782470 -0.020859170 5 17 -0.012419850 0.009606442 0.020748803 6 17 0.009774181 -0.012526481 0.020401695 7 35 0.004527952 -0.007226719 -0.011505503 8 35 1.124273067 1.123449710 -0.000429050 ------------------------------------------------------------------- Cartesian Forces: Max 1.124273067 RMS 0.538982616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.028882376 RMS 0.317307980 Search for a local minimum. Step number 1 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.08882 0.10827 0.15851 0.17088 0.17088 Eigenvalues --- 0.17088 0.18584 0.18656 0.18699 0.18761 Eigenvalues --- 0.19465 0.19725 0.20233 0.25000 1.16686 Eigenvalues --- 1.20888 2.55636 2.61261 RFO step: Lambda=-1.18712149D+00 EMin= 8.88201646D-02 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.455 Iteration 1 RMS(Cart)= 0.04655663 RMS(Int)= 0.00087857 Iteration 2 RMS(Cart)= 0.00120187 RMS(Int)= 0.00050557 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00050557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91631 0.79232 0.00000 0.09025 0.08963 3.00595 R2 4.23299 -0.02616 0.00000 -0.00876 -0.00876 4.22423 R3 4.23299 -0.02593 0.00000 -0.00868 -0.00868 4.22431 R4 2.91621 1.02827 0.00000 0.18438 0.18497 3.10118 R5 2.91620 0.79341 0.00000 0.09036 0.08975 3.00595 R6 4.23299 -0.02576 0.00000 -0.00862 -0.00862 4.22436 R7 4.51645 -0.01419 0.00000 -0.00506 -0.00506 4.51139 R8 2.91628 1.02888 0.00000 0.18453 0.18513 3.10141 A1 1.99105 -0.02339 0.00000 -0.00736 -0.00738 1.98367 A2 1.99108 -0.02355 0.00000 -0.00740 -0.00742 1.98366 A3 1.57076 0.08597 0.00000 0.02731 0.02729 1.59805 A4 1.91141 0.00391 0.00000 0.00083 0.00077 1.91218 A5 1.99124 -0.01738 0.00000 -0.00534 -0.00533 1.98591 A6 1.99101 -0.01747 0.00000 -0.00536 -0.00536 1.98565 A7 1.99084 -0.02385 0.00000 -0.00753 -0.00755 1.98330 A8 1.99128 -0.02257 0.00000 -0.00711 -0.00713 1.98415 A9 1.57077 0.08538 0.00000 0.02722 0.02720 1.59797 A10 1.91138 0.00354 0.00000 0.00072 0.00065 1.91203 A11 1.99100 -0.01793 0.00000 -0.00555 -0.00554 1.98546 A12 1.99128 -0.01644 0.00000 -0.00505 -0.00505 1.98623 A13 1.57082 -0.00484 0.00000 0.00502 0.00314 1.57397 A14 1.57083 -0.16651 0.00000 -0.05955 -0.05763 1.51320 D1 2.03443 0.01803 0.00000 0.00594 0.00590 2.04033 D2 -2.03383 -0.01843 0.00000 -0.00608 -0.00603 -2.03986 D3 0.00017 -0.00026 0.00000 -0.00008 -0.00009 0.00009 D4 -0.00017 0.00028 0.00000 0.00009 0.00009 -0.00008 D5 -2.03426 -0.01266 0.00000 -0.00414 -0.00413 -2.03839 D6 2.03390 0.01300 0.00000 0.00426 0.00424 2.03814 D7 2.03378 0.01752 0.00000 0.00579 0.00574 2.03952 D8 -2.03454 -0.01899 0.00000 -0.00629 -0.00624 -2.04077 D9 -0.00017 0.00026 0.00000 0.00008 0.00009 -0.00009 D10 0.00017 -0.00028 0.00000 -0.00009 -0.00009 0.00008 D11 -2.03364 -0.01226 0.00000 -0.00403 -0.00401 -2.03765 D12 2.03454 0.01349 0.00000 0.00444 0.00443 2.03897 Item Value Threshold Converged? Maximum Force 1.028882 0.000450 NO RMS Force 0.317308 0.000300 NO Maximum Displacement 0.140662 0.001800 NO RMS Displacement 0.046002 0.001200 NO Predicted change in Energy=-4.705409D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.176866 0.951865 -0.000278 2 13 0 -1.416090 2.545305 -0.000166 3 17 0 -1.413811 0.954627 0.000226 4 17 0 1.072768 0.024316 1.825612 5 17 0 1.071603 0.024240 -1.826749 6 17 0 -2.343101 3.439717 -1.827145 7 35 0 -2.406929 3.503320 1.949132 8 35 0 0.224432 2.592248 -0.000555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.253122 0.000000 3 Cl 1.590679 1.590679 0.000000 4 Cl 2.235366 3.985382 3.221892 0.000000 5 Cl 2.235406 3.985071 3.221916 3.652362 0.000000 6 Cl 3.984607 2.235436 3.221574 6.056052 4.829668 7 Br 4.121422 2.387324 3.358624 4.922095 6.201730 8 Br 1.641073 1.641194 2.316386 3.263256 3.263028 6 7 8 6 Cl 0.000000 7 Br 3.777352 0.000000 8 Br 3.262953 3.399323 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.410702 -0.212954 -0.146698 2 13 0 -0.736643 0.468823 -0.121219 3 17 0 0.317892 0.109617 -1.256642 4 17 0 2.087045 -2.343545 -0.146381 5 17 0 3.190688 1.137272 -0.221407 6 17 0 -1.412054 2.599292 -0.166990 7 35 0 -2.639792 -0.972127 -0.089471 8 35 0 0.357407 0.147238 1.059101 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7163582 0.3720458 0.2860769 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 914.5349361045 Hartrees. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4344. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.10D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LAB WEEK\Al2Cl2Br2_2nd_Iso_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.001008 -0.000475 -0.005823 Ang= 0.68 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2351.24437500 A.U. after 14 cycles NFock= 14 Conv=0.46D-08 -V/T= 2.0067 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4344. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.584715955 -0.713046425 -0.000426570 2 13 -0.708504864 0.581066524 -0.007093473 3 17 -0.666561051 -0.667471496 -0.000131605 4 17 -0.011920085 0.010436839 -0.020391839 5 17 -0.011794217 0.010295257 0.020316921 6 17 0.010408274 -0.011869245 0.019950587 7 35 0.005244149 -0.006871233 -0.011362697 8 35 0.798411840 0.797459779 -0.000861324 ------------------------------------------------------------------- Cartesian Forces: Max 0.798411840 RMS 0.400801168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.730365566 RMS 0.235184224 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.63D-01 DEPred=-4.71D-01 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0094D-01 Trust test= 9.83D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05570088 RMS(Int)= 0.03930011 Iteration 2 RMS(Cart)= 0.03879727 RMS(Int)= 0.00273779 Iteration 3 RMS(Cart)= 0.00068011 RMS(Int)= 0.00271183 Iteration 4 RMS(Cart)= 0.00000071 RMS(Int)= 0.00271183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.00595 0.63066 0.17927 0.00000 0.17627 3.18222 R2 4.22423 -0.02577 -0.01751 0.00000 -0.01751 4.20672 R3 4.22431 -0.02559 -0.01736 0.00000 -0.01736 4.20694 R4 3.10118 0.72990 0.36994 0.00000 0.37269 3.47386 R5 3.00595 0.63157 0.17950 0.00000 0.17650 3.18245 R6 4.22436 -0.02537 -0.01725 0.00000 -0.01725 4.20711 R7 4.51139 -0.01421 -0.01011 0.00000 -0.01011 4.50128 R8 3.10141 0.73037 0.37025 0.00000 0.37300 3.47441 A1 1.98367 -0.01569 -0.01475 0.00000 -0.01481 1.96886 A2 1.98366 -0.01587 -0.01484 0.00000 -0.01490 1.96876 A3 1.59805 0.05570 0.05458 0.00000 0.05425 1.65230 A4 1.91218 0.00358 0.00154 0.00000 0.00116 1.91333 A5 1.98591 -0.01154 -0.01067 0.00000 -0.01057 1.97534 A6 1.98565 -0.01166 -0.01072 0.00000 -0.01063 1.97502 A7 1.98330 -0.01615 -0.01509 0.00000 -0.01513 1.96817 A8 1.98415 -0.01498 -0.01426 0.00000 -0.01435 1.96981 A9 1.59797 0.05525 0.05440 0.00000 0.05407 1.65205 A10 1.91203 0.00322 0.00131 0.00000 0.00093 1.91296 A11 1.98546 -0.01207 -0.01108 0.00000 -0.01098 1.97448 A12 1.98623 -0.01070 -0.01009 0.00000 -0.01002 1.97621 A13 1.57397 -0.03238 0.00628 0.00000 -0.00377 1.57019 A14 1.51320 -0.07856 -0.11527 0.00000 -0.10455 1.40865 D1 2.04033 0.01096 0.01179 0.00000 0.01146 2.05179 D2 -2.03986 -0.01132 -0.01206 0.00000 -0.01174 -2.05161 D3 0.00009 -0.00027 -0.00018 0.00000 -0.00019 -0.00011 D4 -0.00008 0.00026 0.00018 0.00000 0.00018 0.00010 D5 -2.03839 -0.00748 -0.00825 0.00000 -0.00811 -2.04650 D6 2.03814 0.00776 0.00848 0.00000 0.00834 2.04648 D7 2.03952 0.01053 0.01149 0.00000 0.01116 2.05068 D8 -2.04077 -0.01189 -0.01248 0.00000 -0.01216 -2.05294 D9 -0.00009 0.00027 0.00018 0.00000 0.00019 0.00011 D10 0.00008 -0.00026 -0.00018 0.00000 -0.00018 -0.00010 D11 -2.03765 -0.00709 -0.00801 0.00000 -0.00786 -2.04551 D12 2.03897 0.00829 0.00886 0.00000 0.00874 2.04771 Item Value Threshold Converged? Maximum Force 0.730366 0.000450 NO RMS Force 0.235184 0.000300 NO Maximum Displacement 0.281165 0.001800 NO RMS Displacement 0.088738 0.001200 NO Predicted change in Energy=-4.924308D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.223323 0.907588 -0.000826 2 13 0 -1.459403 2.591878 0.000043 3 17 0 -1.460634 0.907800 0.000644 4 17 0 1.087713 -0.041269 1.817968 5 17 0 1.084370 -0.042332 -1.820799 6 17 0 -2.408112 3.453489 -1.820403 7 35 0 -2.474736 3.518727 1.945254 8 35 0 0.373218 2.739756 -0.001804 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.380840 0.000000 3 Cl 1.683957 1.684079 0.000000 4 Cl 2.226098 4.089757 3.270698 0.000000 5 Cl 2.226219 4.089658 3.270695 3.638769 0.000000 6 Cl 4.088633 2.226308 3.270239 6.137742 4.941477 7 Br 4.229042 2.381973 3.409817 5.037938 6.287410 8 Br 1.838290 1.838578 2.592119 3.399437 3.399190 6 7 8 6 Cl 0.000000 7 Br 3.766812 0.000000 8 Br 3.398900 3.536760 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.481065 -0.205423 -0.172673 2 13 0 -0.802457 0.467325 -0.136139 3 17 0 0.311102 0.099562 -1.344799 4 17 0 2.195772 -2.313554 -0.194862 5 17 0 3.221583 1.175691 -0.311122 6 17 0 -1.517509 2.573345 -0.235275 7 35 0 -2.670211 -1.010834 -0.117752 8 35 0 0.372840 0.167963 1.245682 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6726956 0.3461473 0.2773423 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 886.9152272034 Hartrees. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4307. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.36D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LAB WEEK\Al2Cl2Br2_2nd_Iso_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 0.002933 -0.001148 -0.009231 Ang= 1.12 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2351.82210282 A.U. after 14 cycles NFock= 14 Conv=0.39D-08 -V/T= 2.0079 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4307. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.400124056 -0.354522993 -0.000467331 2 13 -0.349780457 0.396758420 -0.006551110 3 17 -0.426742918 -0.427175342 0.000063903 4 17 -0.011185908 0.011541133 -0.019480801 5 17 -0.011095180 0.011472744 0.019461271 6 17 0.011486169 -0.011128011 0.019091418 7 35 0.006539182 -0.006643009 -0.011120049 8 35 0.380655056 0.379697058 -0.000997302 ------------------------------------------------------------------- Cartesian Forces: Max 0.427175342 RMS 0.225587387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.408586797 RMS 0.131168703 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.199 exceeds DXMaxT= 0.505 scaled by 0.842 Quartic linear search produced a step of 1.68319. Iteration 1 RMS(Cart)= 0.06094740 RMS(Int)= 0.10390510 Iteration 2 RMS(Cart)= 0.05281028 RMS(Int)= 0.04834615 Iteration 3 RMS(Cart)= 0.04408681 RMS(Int)= 0.00641495 Iteration 4 RMS(Cart)= 0.00058169 RMS(Int)= 0.00640731 Iteration 5 RMS(Cart)= 0.00000080 RMS(Int)= 0.00640731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.18222 0.40791 0.29669 0.00000 0.29069 3.47291 R2 4.20672 -0.02518 -0.02948 0.00000 -0.02948 4.17724 R3 4.20694 -0.02509 -0.02922 0.00000 -0.02922 4.17772 R4 3.47386 0.35140 0.62730 0.00000 0.63237 4.10624 R5 3.18245 0.40859 0.29708 0.00000 0.29108 3.47353 R6 4.20711 -0.02481 -0.02903 0.00000 -0.02903 4.17808 R7 4.50128 -0.01445 -0.01702 0.00000 -0.01702 4.48426 R8 3.47441 0.35183 0.62783 0.00000 0.63292 4.10733 A1 1.96886 -0.00510 -0.02493 0.00000 -0.02497 1.94390 A2 1.96876 -0.00531 -0.02508 0.00000 -0.02513 1.94364 A3 1.65230 0.01382 0.09132 0.00000 0.08986 1.74216 A4 1.91333 0.00403 0.00195 0.00000 0.00082 1.91415 A5 1.97534 -0.00350 -0.01779 0.00000 -0.01742 1.95791 A6 1.97502 -0.00367 -0.01790 0.00000 -0.01755 1.95747 A7 1.96817 -0.00558 -0.02547 0.00000 -0.02546 1.94271 A8 1.96981 -0.00450 -0.02415 0.00000 -0.02427 1.94554 A9 1.65205 0.01349 0.09102 0.00000 0.08957 1.74161 A10 1.91296 0.00365 0.00156 0.00000 0.00044 1.91341 A11 1.97448 -0.00396 -0.01848 0.00000 -0.01810 1.95638 A12 1.97621 -0.00278 -0.01686 0.00000 -0.01656 1.95965 A13 1.57019 -0.03963 -0.00635 0.00000 -0.02996 1.54023 A14 1.40865 0.01232 -0.17598 0.00000 -0.14947 1.25918 D1 2.05179 0.00134 0.01929 0.00000 0.01826 2.07004 D2 -2.05161 -0.00160 -0.01977 0.00000 -0.01876 -2.07037 D3 -0.00011 -0.00026 -0.00032 0.00000 -0.00037 -0.00047 D4 0.00010 0.00025 0.00031 0.00000 0.00032 0.00042 D5 -2.04650 -0.00012 -0.01366 0.00000 -0.01321 -2.05971 D6 2.04648 0.00032 0.01404 0.00000 0.01358 2.06007 D7 2.05068 0.00101 0.01879 0.00000 0.01776 2.06844 D8 -2.05294 -0.00218 -0.02047 0.00000 -0.01948 -2.07242 D9 0.00011 0.00026 0.00032 0.00000 0.00037 0.00047 D10 -0.00010 -0.00024 -0.00031 0.00000 -0.00032 -0.00042 D11 -2.04551 0.00026 -0.01323 0.00000 -0.01274 -2.05824 D12 2.04771 0.00087 0.01471 0.00000 0.01432 2.06203 Item Value Threshold Converged? Maximum Force 0.408587 0.000450 NO RMS Force 0.131169 0.000300 NO Maximum Displacement 0.471535 0.001800 NO RMS Displacement 0.142174 0.001200 NO Predicted change in Energy=-1.564922D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.283314 0.840745 -0.001710 2 13 0 -1.524776 2.651952 0.000412 3 17 0 -1.554273 0.814075 0.001271 4 17 0 1.106184 -0.132163 1.804568 5 17 0 1.099914 -0.134565 -1.809849 6 17 0 -2.497937 3.470277 -1.808337 7 35 0 -2.569430 3.538320 1.937940 8 35 0 0.622744 2.986996 -0.004217 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.559231 0.000000 3 Cl 1.837783 1.838114 0.000000 4 Cl 2.210499 4.234173 3.350415 0.000000 5 Cl 2.210754 4.234468 3.350341 3.614423 0.000000 6 Cl 4.232458 2.210945 3.349716 6.246627 5.093076 7 Br 4.379190 2.372966 3.493243 5.196189 6.403132 8 Br 2.172928 2.173503 3.075877 3.637935 3.637601 6 7 8 6 Cl 0.000000 7 Br 3.747577 0.000000 8 Br 3.636903 3.777024 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.577272 -0.201545 -0.224789 2 13 0 -0.893953 0.461807 -0.173065 3 17 0 0.295788 0.060993 -1.515648 4 17 0 2.332715 -2.278795 -0.250107 5 17 0 3.264118 1.206852 -0.466454 6 17 0 -1.653100 2.529619 -0.363122 7 35 0 -2.716771 -1.057255 -0.145701 8 35 0 0.403772 0.222947 1.554064 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5990302 0.3092546 0.2659594 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 849.2075453541 Hartrees. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4245. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.92D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LAB WEEK\Al2Cl2Br2_2nd_Iso_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999891 0.009951 -0.002684 -0.010618 Ang= 1.70 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.22934444 A.U. after 13 cycles NFock= 13 Conv=0.64D-08 -V/T= 2.0090 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4245. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.226957724 -0.110347638 -0.000454259 2 13 -0.106116679 0.223681887 -0.005824930 3 17 -0.198089334 -0.198254338 -0.000035214 4 17 -0.010736697 0.013322890 -0.018010506 5 17 -0.010672982 0.013345004 0.018042240 6 17 0.013240817 -0.010671453 0.017710095 7 35 0.008754585 -0.006909387 -0.010824015 8 35 0.076662567 0.075833034 -0.000603410 ------------------------------------------------------------------- Cartesian Forces: Max 0.226957724 RMS 0.095146002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.200473469 RMS 0.053883737 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.016 exceeds DXMaxT= 0.505 scaled by 0.501 Quartic linear search produced a step of 1.00128. Iteration 1 RMS(Cart)= 0.06231945 RMS(Int)= 0.10586984 Iteration 2 RMS(Cart)= 0.04851743 RMS(Int)= 0.05217366 Iteration 3 RMS(Cart)= 0.04308130 RMS(Int)= 0.00602046 Iteration 4 RMS(Cart)= 0.00131798 RMS(Int)= 0.00576123 Iteration 5 RMS(Cart)= 0.00000776 RMS(Int)= 0.00576123 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00576123 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.47291 0.20010 0.29106 0.00000 0.28650 3.75940 R2 4.17724 -0.02458 -0.02952 0.00000 -0.02952 4.14772 R3 4.17772 -0.02459 -0.02926 0.00000 -0.02926 4.14846 R4 4.10624 0.07955 0.63318 0.00000 0.63680 4.74303 R5 3.47353 0.20047 0.29146 0.00000 0.28690 3.76043 R6 4.17808 -0.02427 -0.02907 0.00000 -0.02907 4.14901 R7 4.48426 -0.01527 -0.01704 0.00000 -0.01704 4.46721 R8 4.10733 0.08022 0.63373 0.00000 0.63735 4.74468 A1 1.94390 0.00357 -0.02500 0.00000 -0.02505 1.91885 A2 1.94364 0.00337 -0.02516 0.00000 -0.02521 1.91842 A3 1.74216 -0.01942 0.08997 0.00000 0.08824 1.83040 A4 1.91415 0.00673 0.00082 0.00000 -0.00052 1.91363 A5 1.95791 0.00207 -0.01744 0.00000 -0.01705 1.94087 A6 1.95747 0.00182 -0.01757 0.00000 -0.01720 1.94027 A7 1.94271 0.00312 -0.02549 0.00000 -0.02547 1.91723 A8 1.94554 0.00415 -0.02430 0.00000 -0.02444 1.92110 A9 1.74161 -0.01972 0.08968 0.00000 0.08795 1.82956 A10 1.91341 0.00632 0.00044 0.00000 -0.00089 1.91252 A11 1.95638 0.00168 -0.01812 0.00000 -0.01769 1.93869 A12 1.95965 0.00263 -0.01658 0.00000 -0.01627 1.94339 A13 1.54023 -0.00944 -0.02999 0.00000 -0.05104 1.48919 A14 1.25918 0.04858 -0.14966 0.00000 -0.12515 1.13403 D1 2.07004 -0.00691 0.01828 0.00000 0.01708 2.08712 D2 -2.07037 0.00676 -0.01878 0.00000 -0.01760 -2.08797 D3 -0.00047 -0.00026 -0.00037 0.00000 -0.00041 -0.00088 D4 0.00042 0.00024 0.00032 0.00000 0.00035 0.00077 D5 -2.05971 0.00602 -0.01323 0.00000 -0.01274 -2.07245 D6 2.06007 -0.00587 0.01360 0.00000 0.01311 2.07318 D7 2.06844 -0.00714 0.01778 0.00000 0.01657 2.08502 D8 -2.07242 0.00624 -0.01951 0.00000 -0.01835 -2.09078 D9 0.00047 0.00026 0.00037 0.00000 0.00041 0.00088 D10 -0.00042 -0.00024 -0.00032 0.00000 -0.00035 -0.00077 D11 -2.05824 0.00633 -0.01275 0.00000 -0.01222 -2.07046 D12 2.06203 -0.00534 0.01434 0.00000 0.01392 2.07595 Item Value Threshold Converged? Maximum Force 0.200473 0.000450 NO RMS Force 0.053884 0.000300 NO Maximum Displacement 0.470442 0.001800 NO RMS Displacement 0.136736 0.001200 NO Predicted change in Energy=-3.140768D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.324460 0.784015 -0.002512 2 13 0 -1.580205 2.693040 0.000793 3 17 0 -1.663349 0.704846 0.001829 4 17 0 1.116890 -0.203225 1.790504 5 17 0 1.108448 -0.206654 -1.797825 6 17 0 -2.567806 3.479553 -1.795462 7 35 0 -2.644390 3.550527 1.929645 8 35 0 0.871691 3.233535 -0.006894 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.696690 0.000000 3 Cl 1.989390 1.989932 0.000000 4 Cl 2.194879 4.343470 3.428364 0.000000 5 Cl 2.195270 4.344204 3.428184 3.588340 0.000000 6 Cl 4.341174 2.195561 3.427433 6.324475 5.206051 7 Br 4.494540 2.363947 3.574467 5.315754 6.488007 8 Br 2.509906 2.510774 3.580611 3.886139 3.885664 6 7 8 6 Cl 0.000000 7 Br 3.726570 0.000000 8 Br 3.884539 4.026598 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.648520 -0.216001 -0.279507 2 13 0 -0.965385 0.445341 -0.231916 3 17 0 0.272717 -0.054624 -1.707372 4 17 0 2.426790 -2.267351 -0.218249 5 17 0 3.293334 1.186150 -0.663916 6 17 0 -1.751875 2.466885 -0.571450 7 35 0 -2.756707 -1.093098 -0.119612 8 35 0 0.443073 0.361400 1.844906 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5287799 0.2789366 0.2576602 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 819.5049310570 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4189. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 2.66D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LAB WEEK\Al2Cl2Br2_2nd_Iso_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999543 0.029229 -0.004049 -0.006553 Ang= 3.46 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.33832635 A.U. after 13 cycles NFock= 13 Conv=0.85D-08 -V/T= 2.0095 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4189. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.131548918 -0.042999416 -0.000355353 2 13 -0.039445984 0.128670184 -0.004977784 3 17 -0.081231710 -0.081550436 -0.000245581 4 17 -0.010328514 0.014954629 -0.016306655 5 17 -0.010285091 0.015024117 0.016368715 6 17 0.014830056 -0.010261929 0.016104527 7 35 0.010922044 -0.007149011 -0.010369871 8 35 -0.016009718 -0.016688139 -0.000217999 ------------------------------------------------------------------- Cartesian Forces: Max 0.131548918 RMS 0.047051898 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.093310156 RMS 0.026822670 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.809 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 0.80281. Iteration 1 RMS(Cart)= 0.05916245 RMS(Int)= 0.07505529 Iteration 2 RMS(Cart)= 0.04128310 RMS(Int)= 0.02501853 Iteration 3 RMS(Cart)= 0.02021386 RMS(Int)= 0.00292535 Iteration 4 RMS(Cart)= 0.00007972 RMS(Int)= 0.00292509 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00292509 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.75940 0.09294 0.23000 0.00000 0.22798 3.98738 R2 4.14772 -0.02377 -0.02370 0.00000 -0.02370 4.12402 R3 4.14846 -0.02384 -0.02349 0.00000 -0.02349 4.12497 R4 4.74303 -0.00316 0.51123 0.00000 0.51276 5.25579 R5 3.76043 0.09331 0.23032 0.00000 0.22830 3.98873 R6 4.14901 -0.02352 -0.02334 0.00000 -0.02334 4.12567 R7 4.46721 -0.01597 -0.01368 0.00000 -0.01368 4.45353 R8 4.74468 -0.00234 0.51167 0.00000 0.51321 5.25788 A1 1.91885 0.00715 -0.02011 0.00000 -0.02019 1.89866 A2 1.91842 0.00695 -0.02024 0.00000 -0.02033 1.89809 A3 1.83040 -0.03001 0.07084 0.00000 0.06983 1.90023 A4 1.91363 0.01019 -0.00042 0.00000 -0.00132 1.91231 A5 1.94087 0.00234 -0.01369 0.00000 -0.01349 1.92738 A6 1.94027 0.00209 -0.01380 0.00000 -0.01361 1.92666 A7 1.91723 0.00675 -0.02045 0.00000 -0.02049 1.89674 A8 1.92110 0.00777 -0.01962 0.00000 -0.01977 1.90133 A9 1.82956 -0.03034 0.07061 0.00000 0.06959 1.89915 A10 1.91252 0.00977 -0.00071 0.00000 -0.00161 1.91091 A11 1.93869 0.00208 -0.01420 0.00000 -0.01397 1.92472 A12 1.94339 0.00272 -0.01306 0.00000 -0.01292 1.93047 A13 1.48919 0.01660 -0.04098 0.00000 -0.05157 1.43762 A14 1.13403 0.04375 -0.10047 0.00000 -0.08785 1.04618 D1 2.08712 -0.01087 0.01371 0.00000 0.01293 2.10005 D2 -2.08797 0.01077 -0.01413 0.00000 -0.01335 -2.10132 D3 -0.00088 -0.00024 -0.00033 0.00000 -0.00036 -0.00124 D4 0.00077 0.00021 0.00028 0.00000 0.00031 0.00108 D5 -2.07245 0.00815 -0.01023 0.00000 -0.00995 -2.08241 D6 2.07318 -0.00806 0.01053 0.00000 0.01026 2.08344 D7 2.08502 -0.01098 0.01331 0.00000 0.01252 2.09753 D8 -2.09078 0.01041 -0.01473 0.00000 -0.01398 -2.10476 D9 0.00088 0.00024 0.00033 0.00000 0.00036 0.00124 D10 -0.00077 -0.00021 -0.00028 0.00000 -0.00031 -0.00107 D11 -2.07046 0.00840 -0.00981 0.00000 -0.00950 -2.07996 D12 2.07595 -0.00754 0.01117 0.00000 0.01094 2.08689 Item Value Threshold Converged? Maximum Force 0.093310 0.000450 NO RMS Force 0.026823 0.000300 NO Maximum Displacement 0.377261 0.001800 NO RMS Displacement 0.107475 0.001200 NO Predicted change in Energy=-2.395656D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.345683 0.746258 -0.003085 2 13 0 -1.617023 2.714125 0.001095 3 17 0 -1.759821 0.608218 0.002240 4 17 0 1.119636 -0.248015 1.778775 5 17 0 1.109884 -0.252108 -1.787475 6 17 0 -2.611565 3.481275 -1.784620 7 35 0 -2.692384 3.554718 1.922310 8 35 0 1.071329 3.431165 -0.009164 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.779341 0.000000 3 Cl 2.110031 2.110743 0.000000 4 Cl 2.182340 4.407235 3.490055 0.000000 5 Cl 2.182839 4.408349 3.489763 3.566266 0.000000 6 Cl 4.404487 2.183211 3.488953 6.366102 5.271371 7 Br 4.563381 2.356706 3.638434 5.386360 6.535417 8 Br 2.781246 2.782352 3.998071 4.090896 4.090279 6 7 8 6 Cl 0.000000 7 Br 3.708538 0.000000 8 Br 4.088822 4.232185 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.688255 -0.292905 -0.280795 2 13 0 -1.010094 0.369277 -0.352616 3 17 0 0.245312 -0.507638 -1.805273 4 17 0 2.476300 -2.264474 0.223693 5 17 0 3.305494 0.973919 -1.018685 6 17 0 -1.810997 2.234959 -1.155236 7 35 0 -2.783694 -1.109361 0.118591 8 35 0 0.483981 0.868851 1.940776 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4767161 0.2594763 0.2516968 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 800.0384129738 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4150. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 3.35D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LAB WEEK\Al2Cl2Br2_2nd_Iso_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993272 0.115672 -0.004893 -0.002562 Ang= 13.30 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.34579951 A.U. after 14 cycles NFock= 14 Conv=0.22D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4150. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.083453866 -0.031759353 -0.000285646 2 13 -0.028637790 0.081087837 -0.004177782 3 17 -0.028502306 -0.028993700 -0.000368561 4 17 -0.009766793 0.015905863 -0.014549080 5 17 -0.009736437 0.015987830 0.014643592 6 17 0.015739478 -0.009722555 0.014469207 7 35 0.012324578 -0.007090879 -0.009684650 8 35 -0.034874596 -0.035415042 -0.000047080 ------------------------------------------------------------------- Cartesian Forces: Max 0.083453866 RMS 0.029918088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044112740 RMS 0.018957501 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06054 0.08891 0.10735 0.14129 0.17088 Eigenvalues --- 0.17088 0.17124 0.17550 0.18895 0.19308 Eigenvalues --- 0.21069 0.21088 0.21110 0.21131 0.25665 Eigenvalues --- 1.18314 2.35178 2.63292 RFO step: Lambda=-3.35602565D-02 EMin= 6.05419270D-02 Quartic linear search produced a step of -0.34140. Iteration 1 RMS(Cart)= 0.08588796 RMS(Int)= 0.00427112 Iteration 2 RMS(Cart)= 0.00412330 RMS(Int)= 0.00121328 Iteration 3 RMS(Cart)= 0.00000458 RMS(Int)= 0.00121327 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00121327 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98738 0.04366 -0.07783 0.02733 -0.05040 3.93698 R2 4.12402 -0.02259 0.00809 -0.11219 -0.10410 4.01993 R3 4.12497 -0.02269 0.00802 -0.11265 -0.10463 4.02034 R4 5.25579 -0.02088 -0.17506 -0.00279 -0.17791 5.07788 R5 3.98873 0.04411 -0.07794 0.02751 -0.05034 3.93839 R6 4.12567 -0.02242 0.00797 -0.11123 -0.10326 4.02241 R7 4.45353 -0.01605 0.00467 -0.13057 -0.12590 4.32763 R8 5.25788 -0.02009 -0.17521 -0.00211 -0.17740 5.08048 A1 1.89866 0.00872 0.00689 0.02691 0.03118 1.92983 A2 1.89809 0.00853 0.00694 0.02618 0.03050 1.92859 A3 1.90023 -0.03201 -0.02384 -0.11359 -0.13829 1.76194 A4 1.91231 0.01286 0.00045 0.06326 0.06198 1.97429 A5 1.92738 0.00104 0.00460 -0.00111 0.00239 1.92977 A6 1.92666 0.00083 0.00465 -0.00192 0.00162 1.92828 A7 1.89674 0.00834 0.00699 0.02486 0.02918 1.92592 A8 1.90133 0.00936 0.00675 0.02941 0.03369 1.93502 A9 1.89915 -0.03236 -0.02376 -0.11373 -0.13833 1.76082 A10 1.91091 0.01239 0.00055 0.06131 0.06013 1.97104 A11 1.92472 0.00092 0.00477 -0.00225 0.00131 1.92603 A12 1.93047 0.00134 0.00441 0.00020 0.00371 1.93418 A13 1.43762 0.02844 0.01761 0.13191 0.15084 1.58846 A14 1.04618 0.03593 0.02999 0.09541 0.12578 1.17195 D1 2.10005 -0.01281 -0.00441 -0.05394 -0.05917 2.04088 D2 -2.10132 0.01269 0.00456 0.05309 0.05846 -2.04286 D3 -0.00124 -0.00022 0.00012 -0.00106 -0.00086 -0.00209 D4 0.00108 0.00019 -0.00010 0.00089 0.00069 0.00176 D5 -2.08241 0.00873 0.00340 0.03900 0.04115 -2.04126 D6 2.08344 -0.00866 -0.00350 -0.03843 -0.04068 2.04276 D7 2.09753 -0.01278 -0.00427 -0.05390 -0.05890 2.03863 D8 -2.10476 0.01243 0.00477 0.05153 0.05728 -2.04748 D9 0.00124 0.00022 -0.00012 0.00106 0.00086 0.00209 D10 -0.00107 -0.00019 0.00010 -0.00089 -0.00069 -0.00176 D11 -2.07996 0.00890 0.00324 0.03976 0.04174 -2.03822 D12 2.08689 -0.00816 -0.00374 -0.03589 -0.03846 2.04843 Item Value Threshold Converged? Maximum Force 0.044113 0.000450 NO RMS Force 0.018958 0.000300 NO Maximum Displacement 0.248160 0.001800 NO RMS Displacement 0.085447 0.001200 NO Predicted change in Energy=-2.000214D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.403944 0.668940 -0.002475 2 13 0 -1.695919 2.773185 0.003689 3 17 0 -1.679314 0.689147 0.001865 4 17 0 1.146293 -0.241911 1.770793 5 17 0 1.136497 -0.242869 -1.779581 6 17 0 -2.605479 3.507639 -1.775096 7 35 0 -2.680291 3.579486 1.907732 8 35 0 0.940008 3.302021 -0.006850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.972762 0.000000 3 Cl 2.083361 2.084105 0.000000 4 Cl 2.127254 4.504623 3.461218 0.000000 5 Cl 2.127472 4.505465 3.459912 3.550387 0.000000 6 Cl 4.500781 2.128567 3.458217 6.380301 5.297992 7 Br 4.651094 2.290085 3.603935 5.409674 6.540225 8 Br 2.687099 2.688474 3.699735 3.970141 3.968303 6 7 8 6 Cl 0.000000 7 Br 3.684288 0.000000 8 Br 3.967298 4.104775 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.788115 -0.237590 -0.312638 2 13 0 -1.107279 0.435504 -0.281811 3 17 0 0.271297 -0.134735 -1.737095 4 17 0 2.524076 -2.226571 -0.146736 5 17 0 3.311666 1.183684 -0.742649 6 17 0 -1.846974 2.389584 -0.688282 7 35 0 -2.771683 -1.124339 -0.078992 8 35 0 0.449627 0.462160 1.909815 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5156668 0.2654362 0.2507653 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 807.6312043375 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4169. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 4.09D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LAB WEEK\Al2Cl2Br2_2nd_Iso_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995553 -0.093985 0.002894 -0.005723 Ang= -10.81 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.37348865 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4169. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.073518318 -0.009509273 -0.000306498 2 13 -0.006799596 0.071174761 -0.004784240 3 17 -0.041177214 -0.041628162 -0.000224429 4 17 -0.004854074 0.007559653 -0.004690214 5 17 -0.004820944 0.007554861 0.004750493 6 17 0.007500075 -0.004853197 0.004569923 7 35 0.004230333 -0.002158226 0.000684712 8 35 -0.027596897 -0.028140416 0.000000253 ------------------------------------------------------------------- Cartesian Forces: Max 0.073518318 RMS 0.025772827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051259251 RMS 0.015490802 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -2.77D-02 DEPred=-2.00D-02 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 4.74D-01 DXNew= 8.4853D-01 1.4228D+00 Trust test= 1.38D+00 RLast= 4.74D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05262 0.09485 0.10709 0.12080 0.14976 Eigenvalues --- 0.17088 0.17088 0.18364 0.18637 0.19603 Eigenvalues --- 0.20057 0.20112 0.20196 0.20216 0.23676 Eigenvalues --- 1.21152 2.19913 2.67578 RFO step: Lambda=-7.96636275D-03 EMin= 5.26234150D-02 Quartic linear search produced a step of 0.84922. Iteration 1 RMS(Cart)= 0.08777240 RMS(Int)= 0.00563115 Iteration 2 RMS(Cart)= 0.00437264 RMS(Int)= 0.00294802 Iteration 3 RMS(Cart)= 0.00000529 RMS(Int)= 0.00294802 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00294802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.93698 0.05085 -0.04280 0.06154 0.01849 3.95547 R2 4.01993 -0.00884 -0.08840 -0.00140 -0.08981 3.93012 R3 4.02034 -0.00887 -0.08885 -0.00124 -0.09009 3.93025 R4 5.07788 -0.01747 -0.15109 0.07251 -0.07836 4.99952 R5 3.93839 0.05126 -0.04275 0.06178 0.01877 3.95716 R6 4.02241 -0.00870 -0.08769 -0.00066 -0.08836 3.93405 R7 4.32763 -0.00201 -0.10691 0.09105 -0.01586 4.31177 R8 5.08048 -0.01677 -0.15066 0.07323 -0.07722 5.00325 A1 1.92983 0.00321 0.02647 -0.00274 0.01719 1.94702 A2 1.92859 0.00313 0.02590 -0.00259 0.01688 1.94548 A3 1.76194 -0.01824 -0.11744 -0.03056 -0.15033 1.61162 A4 1.97429 0.00897 0.05264 0.04435 0.09315 2.06745 A5 1.92977 0.00007 0.00203 -0.00866 -0.00947 1.92030 A6 1.92828 -0.00003 0.00138 -0.00857 -0.00991 1.91837 A7 1.92592 0.00293 0.02478 -0.00403 0.01408 1.94000 A8 1.93502 0.00371 0.02861 -0.00071 0.02173 1.95676 A9 1.76082 -0.01852 -0.11747 -0.03078 -0.15054 1.61028 A10 1.97104 0.00877 0.05107 0.04415 0.09137 2.06240 A11 1.92603 -0.00009 0.00112 -0.00979 -0.01174 1.91429 A12 1.93418 0.00035 0.00315 -0.00756 -0.00669 1.92750 A13 1.58846 0.00912 0.12810 0.03607 0.16539 1.75386 A14 1.17195 0.02764 0.10681 0.02527 0.13547 1.30742 D1 2.04088 -0.00821 -0.05025 -0.02728 -0.07824 1.96264 D2 -2.04286 0.00809 0.04964 0.02631 0.07675 -1.96612 D3 -0.00209 -0.00011 -0.00073 -0.00035 -0.00086 -0.00295 D4 0.00176 0.00010 0.00058 0.00028 0.00062 0.00238 D5 -2.04126 0.00589 0.03495 0.02285 0.05448 -1.98678 D6 2.04276 -0.00577 -0.03455 -0.02197 -0.05329 1.98947 D7 2.03863 -0.00829 -0.05002 -0.02817 -0.07867 1.95996 D8 -2.04748 0.00798 0.04864 0.02562 0.07547 -1.97202 D9 0.00209 0.00011 0.00073 0.00035 0.00086 0.00295 D10 -0.00176 -0.00010 -0.00058 -0.00028 -0.00062 -0.00238 D11 -2.03822 0.00607 0.03545 0.02400 0.05605 -1.98217 D12 2.04843 -0.00549 -0.03266 -0.02050 -0.05012 1.99831 Item Value Threshold Converged? Maximum Force 0.051259 0.000450 NO RMS Force 0.015491 0.000300 NO Maximum Displacement 0.211169 0.001800 NO RMS Displacement 0.087502 0.001200 NO Predicted change in Energy=-1.284522D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.480308 0.567981 -0.005449 2 13 0 -1.794183 2.845856 -0.000449 3 17 0 -1.603964 0.760476 -0.003716 4 17 0 1.174484 -0.240529 1.780527 5 17 0 1.168448 -0.241543 -1.793378 6 17 0 -2.597269 3.529798 -1.795223 7 35 0 -2.692996 3.623323 1.947318 8 35 0 0.830912 3.190275 -0.009554 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.219013 0.000000 3 Cl 2.093143 2.094040 0.000000 4 Cl 2.079730 4.637955 3.450407 0.000000 5 Cl 2.079797 4.639375 3.448652 3.573910 0.000000 6 Cl 4.631104 2.081811 3.444603 6.420862 5.329506 7 Br 4.818534 2.281692 3.631586 5.469421 6.621234 8 Br 2.645632 2.647608 3.439852 3.884952 3.882439 6 7 8 6 Cl 0.000000 7 Br 3.744933 0.000000 8 Br 3.880246 4.053987 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.917684 -0.245175 -0.319650 2 13 0 -1.215790 0.489968 -0.265282 3 17 0 0.298413 -0.005590 -1.624184 4 17 0 2.543041 -2.226799 -0.233794 5 17 0 3.350765 1.234749 -0.605407 6 17 0 -1.834825 2.461684 -0.516418 7 35 0 -2.814768 -1.132244 -0.131813 8 35 0 0.437616 0.330214 1.796406 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5419896 0.2666415 0.2435617 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 808.2168114937 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4149. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.33D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LAB WEEK\Al2Cl2Br2_2nd_Iso_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999529 -0.030578 0.002460 0.001073 Ang= -3.52 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.38796502 A.U. after 11 cycles NFock= 11 Conv=0.76D-08 -V/T= 2.0095 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4149. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.052091558 0.011106891 -0.000138779 2 13 0.009002848 0.053777225 0.004571323 3 17 -0.044889528 -0.044517502 0.000209425 4 17 0.000596145 -0.000887560 0.005397678 5 17 0.000613713 -0.000941160 -0.005399942 6 17 -0.000922190 0.000593584 -0.004937348 7 35 0.001275445 -0.001346548 0.000085149 8 35 -0.017767991 -0.017784930 0.000212494 ------------------------------------------------------------------- Cartesian Forces: Max 0.053777225 RMS 0.020965796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047657594 RMS 0.012536342 Search for a local minimum. Step number 8 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.45D-02 DEPred=-1.28D-02 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 4.27D-01 DXNew= 1.4270D+00 1.2799D+00 Trust test= 1.13D+00 RLast= 4.27D-01 DXMaxT set to 1.28D+00 ITU= 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06005 0.09153 0.10078 0.10674 0.16059 Eigenvalues --- 0.17088 0.17088 0.18569 0.18684 0.18862 Eigenvalues --- 0.18866 0.19779 0.19910 0.20474 0.23915 Eigenvalues --- 1.23962 1.92441 2.71964 RFO step: Lambda=-4.53241648D-03 EMin= 6.00518701D-02 Quartic linear search produced a step of 0.28149. Iteration 1 RMS(Cart)= 0.03639807 RMS(Int)= 0.00115746 Iteration 2 RMS(Cart)= 0.00079365 RMS(Int)= 0.00087623 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00087623 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95547 0.04766 0.00520 0.05487 0.06008 4.01555 R2 3.93012 0.00518 -0.02528 0.02757 0.00230 3.93242 R3 3.93025 0.00521 -0.02536 0.02776 0.00241 3.93265 R4 4.99952 -0.01276 -0.02206 0.06152 0.03947 5.03899 R5 3.95716 0.04740 0.00528 0.05480 0.06008 4.01724 R6 3.93405 0.00481 -0.02487 0.02482 -0.00005 3.93400 R7 4.31177 -0.00089 -0.00446 -0.02966 -0.03412 4.27765 R8 5.00325 -0.01270 -0.02174 0.06164 0.03989 5.04315 A1 1.94702 -0.00080 0.00484 -0.00676 -0.00382 1.94320 A2 1.94548 -0.00067 0.00475 -0.00601 -0.00310 1.94238 A3 1.61162 -0.00305 -0.04231 -0.00930 -0.05237 1.55925 A4 2.06745 0.00339 0.02622 0.02552 0.05092 2.11837 A5 1.92030 -0.00032 -0.00267 -0.00671 -0.01042 1.90988 A6 1.91837 -0.00010 -0.00279 -0.00568 -0.00946 1.90891 A7 1.94000 -0.00051 0.00396 -0.00480 -0.00269 1.93731 A8 1.95676 -0.00091 0.00612 -0.00751 -0.00317 1.95358 A9 1.61028 -0.00300 -0.04237 -0.00929 -0.05239 1.55789 A10 2.06240 0.00310 0.02572 0.02348 0.04837 2.11078 A11 1.91429 0.00006 -0.00330 -0.00426 -0.00860 1.90569 A12 1.92750 -0.00018 -0.00188 -0.00590 -0.00869 1.91880 A13 1.75386 -0.00993 0.04656 0.00991 0.05721 1.81107 A14 1.30742 0.01598 0.03813 0.00869 0.04755 1.35497 D1 1.96264 -0.00172 -0.02202 -0.01206 -0.03381 1.92883 D2 -1.96612 0.00176 0.02160 0.01242 0.03379 -1.93233 D3 -0.00295 0.00015 -0.00024 0.00084 0.00063 -0.00233 D4 0.00238 -0.00010 0.00017 -0.00068 -0.00054 0.00184 D5 -1.98678 0.00211 0.01534 0.01191 0.02611 -1.96067 D6 1.98947 -0.00211 -0.01500 -0.01221 -0.02612 1.96335 D7 1.95996 -0.00149 -0.02215 -0.01047 -0.03233 1.92763 D8 -1.97202 0.00161 0.02124 0.01155 0.03263 -1.93939 D9 0.00295 -0.00015 0.00024 -0.00084 -0.00063 0.00232 D10 -0.00238 0.00010 -0.00017 0.00068 0.00054 -0.00184 D11 -1.98217 0.00185 0.01578 0.01049 0.02516 -1.95701 D12 1.99831 -0.00222 -0.01411 -0.01274 -0.02581 1.97250 Item Value Threshold Converged? Maximum Force 0.047658 0.000450 NO RMS Force 0.012536 0.000300 NO Maximum Displacement 0.094225 0.001800 NO RMS Displacement 0.036539 0.001200 NO Predicted change in Energy=-3.093362D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.518832 0.519689 -0.004582 2 13 0 -1.844044 2.886376 0.001231 3 17 0 -1.590624 0.775705 -0.002026 4 17 0 1.190525 -0.248413 1.809028 5 17 0 1.184421 -0.249631 -1.820068 6 17 0 -2.608916 3.548734 -1.818130 7 35 0 -2.693966 3.632863 1.961952 8 35 0 0.809512 3.170314 -0.007328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.344312 0.000000 3 Cl 2.124936 2.125833 0.000000 4 Cl 2.080945 4.722673 3.473258 0.000000 5 Cl 2.081070 4.724751 3.472386 3.629101 0.000000 6 Cl 4.716660 2.081783 3.467685 6.481539 5.368145 7 Br 4.886838 2.263634 3.638397 5.493356 6.664782 8 Br 2.666517 2.668718 3.390403 3.889988 3.888779 6 7 8 6 Cl 0.000000 7 Br 3.781975 0.000000 8 Br 3.886883 4.045538 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.979584 -0.249550 -0.324948 2 13 0 -1.278110 0.504239 -0.264504 3 17 0 0.301894 0.018494 -1.601217 4 17 0 2.561006 -2.246135 -0.247927 5 17 0 3.372703 1.275608 -0.577861 6 17 0 -1.854783 2.492667 -0.482267 7 35 0 -2.820464 -1.148124 -0.142515 8 35 0 0.432090 0.305218 1.774530 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5399634 0.2647731 0.2391976 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 801.7398286072 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4132. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.14D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LAB WEEK\Al2Cl2Br2_2nd_Iso_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.006313 0.000658 -0.001513 Ang= -0.75 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.39238375 A.U. after 11 cycles NFock= 11 Conv=0.65D-08 -V/T= 2.0095 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4132. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.039669134 0.015960893 -0.000156674 2 13 0.015519787 0.039827723 0.000804358 3 17 -0.037945368 -0.037946925 0.000104065 4 17 0.000674881 -0.001522806 0.003430470 5 17 0.000683437 -0.001548206 -0.003391058 6 17 -0.001600472 0.000763463 -0.003672223 7 35 -0.001184938 0.000434580 0.002739513 8 35 -0.015816462 -0.015968722 0.000141549 ------------------------------------------------------------------- Cartesian Forces: Max 0.039827723 RMS 0.017194740 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037717142 RMS 0.010249972 Search for a local minimum. Step number 9 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -4.42D-03 DEPred=-3.09D-03 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 1.87D-01 DXNew= 2.1525D+00 5.6081D-01 Trust test= 1.43D+00 RLast= 1.87D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05926 0.08712 0.10050 0.10660 0.16490 Eigenvalues --- 0.17088 0.17095 0.18225 0.18248 0.18437 Eigenvalues --- 0.18446 0.19281 0.20321 0.20716 0.24942 Eigenvalues --- 1.24999 1.28609 2.73559 RFO step: Lambda=-2.29896985D-03 EMin= 5.92588595D-02 Quartic linear search produced a step of 0.96543. Iteration 1 RMS(Cart)= 0.03489523 RMS(Int)= 0.00089655 Iteration 2 RMS(Cart)= 0.00062876 RMS(Int)= 0.00062976 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00062976 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.01555 0.03768 0.05800 0.01836 0.07635 4.09190 R2 3.93242 0.00377 0.00222 0.00455 0.00677 3.93918 R3 3.93265 0.00375 0.00232 0.00415 0.00648 3.93913 R4 5.03899 -0.01319 0.03810 -0.01383 0.02429 5.06328 R5 4.01724 0.03772 0.05800 0.01848 0.07646 4.09371 R6 3.93400 0.00404 -0.00005 0.00890 0.00884 3.94284 R7 4.27765 0.00296 -0.03294 0.04554 0.01259 4.29024 R8 5.04315 -0.01299 0.03851 -0.01344 0.02509 5.06823 A1 1.94320 -0.00127 -0.00369 -0.00646 -0.01130 1.93190 A2 1.94238 -0.00119 -0.00299 -0.00614 -0.01023 1.93215 A3 1.55925 0.00221 -0.05055 0.00939 -0.04176 1.51749 A4 2.11837 0.00056 0.04916 0.00315 0.05202 2.17039 A5 1.90988 0.00005 -0.01006 0.00086 -0.01013 1.89975 A6 1.90891 0.00018 -0.00913 0.00129 -0.00873 1.90018 A7 1.93731 -0.00116 -0.00260 -0.00673 -0.01039 1.92692 A8 1.95358 -0.00136 -0.00306 -0.00637 -0.01052 1.94307 A9 1.55789 0.00216 -0.05058 0.00926 -0.04189 1.51600 A10 2.11078 0.00068 0.04670 0.00478 0.05119 2.16197 A11 1.90569 0.00016 -0.00830 0.00030 -0.00888 1.89682 A12 1.91880 -0.00001 -0.00839 0.00018 -0.00912 1.90968 A13 1.81107 -0.01450 0.05523 -0.01862 0.03712 1.84819 A14 1.35497 0.01013 0.04590 -0.00002 0.04654 1.40150 D1 1.92883 0.00087 -0.03264 0.00402 -0.02798 1.90085 D2 -1.93233 -0.00087 0.03262 -0.00435 0.02768 -1.90465 D3 -0.00233 0.00008 0.00060 0.00009 0.00066 -0.00166 D4 0.00184 -0.00004 -0.00052 -0.00005 -0.00053 0.00131 D5 -1.96067 0.00049 0.02520 0.00321 0.02758 -1.93309 D6 1.96335 -0.00046 -0.02521 -0.00291 -0.02735 1.93600 D7 1.92763 0.00082 -0.03121 0.00312 -0.02751 1.90012 D8 -1.93939 -0.00079 0.03150 -0.00332 0.02759 -1.91180 D9 0.00232 -0.00008 -0.00060 -0.00009 -0.00066 0.00166 D10 -0.00184 0.00004 0.00052 0.00005 0.00053 -0.00131 D11 -1.95701 0.00046 0.02429 0.00376 0.02730 -1.92972 D12 1.97250 -0.00059 -0.02492 -0.00317 -0.02733 1.94517 Item Value Threshold Converged? Maximum Force 0.037717 0.000450 NO RMS Force 0.010250 0.000300 NO Maximum Displacement 0.076190 0.001800 NO RMS Displacement 0.034931 0.001200 NO Predicted change in Energy=-2.430692D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.558192 0.479485 -0.005068 2 13 0 -1.884362 2.925817 -0.000131 3 17 0 -1.586171 0.780144 -0.002624 4 17 0 1.201619 -0.250548 1.838380 5 17 0 1.197446 -0.253715 -1.848678 6 17 0 -2.612738 3.561163 -1.849221 7 35 0 -2.696570 3.644339 1.994437 8 35 0 0.788323 3.148954 -0.007018 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.456970 0.000000 3 Cl 2.165340 2.166296 0.000000 4 Cl 2.084525 4.795070 3.496197 0.000000 5 Cl 2.084497 4.798343 3.496471 3.687062 0.000000 6 Cl 4.790870 2.086463 3.492539 6.532753 5.391735 7 Br 4.960625 2.270299 3.663994 5.512746 6.717717 8 Br 2.679371 2.681993 3.354028 3.890106 3.890662 6 7 8 6 Cl 0.000000 7 Br 3.845472 0.000000 8 Br 3.889839 4.049161 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.036115 -0.262234 -0.323132 2 13 0 -1.328396 0.529347 -0.259043 3 17 0 0.307438 0.038948 -1.591857 4 17 0 2.558054 -2.279246 -0.256156 5 17 0 3.398855 1.298484 -0.551657 6 17 0 -1.846828 2.541029 -0.453192 7 35 0 -2.839167 -1.161716 -0.148897 8 35 0 0.430648 0.285741 1.750809 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5349091 0.2629468 0.2346526 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 794.7626824529 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4097. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.90D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LAB WEEK\Al2Cl2Br2_2nd_Iso_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.004934 0.000574 0.001239 Ang= -0.59 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.39585533 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4097. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.026780820 0.019521751 -0.000042316 2 13 0.018687080 0.027292928 0.000827277 3 17 -0.030284225 -0.030252381 0.000109505 4 17 0.000751132 -0.001809577 0.000928991 5 17 0.000758110 -0.001814329 -0.000938643 6 17 -0.001716434 0.000713493 -0.000914149 7 35 -0.001151742 0.000242715 -0.000080436 8 35 -0.013824740 -0.013894601 0.000109771 ------------------------------------------------------------------- Cartesian Forces: Max 0.030284225 RMS 0.013578151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026976345 RMS 0.008160120 Search for a local minimum. Step number 10 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 DE= -3.47D-03 DEPred=-2.43D-03 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 1.80D-01 DXNew= 2.1525D+00 5.4041D-01 Trust test= 1.43D+00 RLast= 1.80D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06048 0.08897 0.10015 0.10655 0.16840 Eigenvalues --- 0.17088 0.17095 0.17892 0.18080 0.18130 Eigenvalues --- 0.18151 0.19050 0.20679 0.20929 0.26060 Eigenvalues --- 0.84134 1.25919 2.74696 RFO step: Lambda=-2.33389993D-03 EMin= 6.04803911D-02 Quartic linear search produced a step of 0.67660. Iteration 1 RMS(Cart)= 0.02061229 RMS(Int)= 0.00037756 Iteration 2 RMS(Cart)= 0.00024795 RMS(Int)= 0.00028495 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00028495 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09190 0.02698 0.05166 0.01544 0.06704 4.15894 R2 3.93918 0.00169 0.00458 0.00325 0.00783 3.94701 R3 3.93913 0.00170 0.00438 0.00344 0.00783 3.94695 R4 5.06328 -0.01326 0.01644 -0.02910 -0.01262 5.05066 R5 4.09371 0.02698 0.05174 0.01541 0.06709 4.16079 R6 3.94284 0.00163 0.00598 0.00112 0.00710 3.94994 R7 4.29024 0.00042 0.00852 -0.02753 -0.01901 4.27123 R8 5.06823 -0.01315 0.01697 -0.02893 -0.01190 5.05633 A1 1.93190 -0.00106 -0.00764 -0.00519 -0.01323 1.91867 A2 1.93215 -0.00104 -0.00692 -0.00495 -0.01224 1.91991 A3 1.51749 0.00641 -0.02825 0.01429 -0.01424 1.50325 A4 2.17039 -0.00220 0.03520 -0.00176 0.03336 2.20375 A5 1.89975 0.00041 -0.00685 0.00152 -0.00580 1.89395 A6 1.90018 0.00047 -0.00591 0.00190 -0.00447 1.89571 A7 1.92692 -0.00100 -0.00703 -0.00446 -0.01186 1.91506 A8 1.94307 -0.00127 -0.00712 -0.00620 -0.01370 1.92936 A9 1.51600 0.00638 -0.02835 0.01424 -0.01437 1.50163 A10 2.16197 -0.00195 0.03464 -0.00120 0.03336 2.19532 A11 1.89682 0.00045 -0.00601 0.00219 -0.00427 1.89255 A12 1.90968 0.00023 -0.00617 0.00094 -0.00571 1.90397 A13 1.84819 -0.01730 0.02512 -0.02722 -0.00206 1.84613 A14 1.40150 0.00450 0.03149 -0.00132 0.03067 1.43217 D1 1.90085 0.00286 -0.01893 0.00714 -0.01141 1.88943 D2 -1.90465 -0.00281 0.01873 -0.00667 0.01169 -1.89296 D3 -0.00166 0.00005 0.00045 0.00044 0.00087 -0.00080 D4 0.00131 -0.00002 -0.00036 -0.00033 -0.00067 0.00064 D5 -1.93309 -0.00114 0.01866 0.00013 0.01848 -1.91460 D6 1.93600 0.00112 -0.01850 -0.00050 -0.01873 1.91727 D7 1.90012 0.00275 -0.01862 0.00692 -0.01132 1.88879 D8 -1.91180 -0.00271 0.01866 -0.00658 0.01171 -1.90009 D9 0.00166 -0.00005 -0.00045 -0.00044 -0.00087 0.00080 D10 -0.00131 0.00002 0.00036 0.00033 0.00067 -0.00064 D11 -1.92972 -0.00113 0.01847 0.00005 0.01825 -1.91147 D12 1.94517 0.00097 -0.01849 -0.00110 -0.01929 1.92588 Item Value Threshold Converged? Maximum Force 0.026976 0.000450 NO RMS Force 0.008160 0.000300 NO Maximum Displacement 0.046415 0.001800 NO RMS Displacement 0.020537 0.001200 NO Predicted change in Energy=-1.782920D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.581036 0.465920 -0.004395 2 13 0 -1.899636 2.950378 0.000747 3 17 0 -1.598774 0.769235 -0.001107 4 17 0 1.204130 -0.242693 1.858979 5 17 0 1.200381 -0.246816 -1.867410 6 17 0 -2.608096 3.566386 -1.866775 7 35 0 -2.683187 3.641292 2.005083 8 35 0 0.769884 3.131934 -0.005044 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.510883 0.000000 3 Cl 2.200814 2.201796 0.000000 4 Cl 2.088669 4.825152 3.512861 0.000000 5 Cl 2.088638 4.829303 3.514358 3.726393 0.000000 6 Cl 4.822024 2.090220 3.510484 6.551595 5.389342 7 Br 4.977564 2.260238 3.667351 5.497083 6.722774 8 Br 2.672695 2.675693 3.345579 3.879595 3.881969 6 7 8 6 Cl 0.000000 7 Br 3.873311 0.000000 8 Br 3.881435 4.027872 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.060584 -0.266823 -0.313655 2 13 0 -1.355595 0.540463 -0.248049 3 17 0 0.306902 0.048851 -1.605372 4 17 0 2.546850 -2.297306 -0.256903 5 17 0 3.402138 1.319301 -0.530110 6 17 0 -1.840197 2.565512 -0.430690 7 35 0 -2.831977 -1.168197 -0.150830 8 35 0 0.425359 0.271757 1.730671 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5324440 0.2638726 0.2336592 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.9256548013 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4089. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.21D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LAB WEEK\Al2Cl2Br2_2nd_Iso_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003144 0.000434 0.000175 Ang= -0.36 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.39871739 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4089. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.017260599 0.020555179 -0.000014918 2 13 0.020870051 0.016733038 -0.002429219 3 17 -0.023546260 -0.023777049 0.000004668 4 17 0.000868988 -0.001777941 -0.001004544 5 17 0.000857540 -0.001740725 0.001006012 6 17 -0.001649368 0.000820024 0.000775383 7 35 -0.002488116 0.001581768 0.001652679 8 35 -0.012173434 -0.012394294 0.000009939 ------------------------------------------------------------------- Cartesian Forces: Max 0.023777049 RMS 0.010970804 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019058195 RMS 0.006792767 Search for a local minimum. Step number 11 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 11 DE= -2.86D-03 DEPred=-1.78D-03 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 2.1525D+00 3.8065D-01 Trust test= 1.61D+00 RLast= 1.27D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05818 0.09312 0.10292 0.10666 0.16982 Eigenvalues --- 0.17088 0.17095 0.17774 0.17940 0.18040 Eigenvalues --- 0.18146 0.18767 0.20834 0.21021 0.27475 Eigenvalues --- 0.44901 1.26374 2.74994 RFO step: Lambda=-2.94808024D-03 EMin= 5.81823860D-02 Quartic linear search produced a step of 1.53017. Iteration 1 RMS(Cart)= 0.03672480 RMS(Int)= 0.00070938 Iteration 2 RMS(Cart)= 0.00108095 RMS(Int)= 0.00025210 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00025210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15894 0.01886 0.10258 0.00740 0.10986 4.26880 R2 3.94701 -0.00003 0.01198 -0.00171 0.01028 3.95729 R3 3.94695 -0.00005 0.01197 -0.00198 0.01000 3.95695 R4 5.05066 -0.01297 -0.01931 -0.06319 -0.08240 4.96826 R5 4.16079 0.01906 0.10265 0.00751 0.11005 4.27084 R6 3.94994 0.00011 0.01086 -0.00058 0.01029 3.96023 R7 4.27123 0.00281 -0.02909 0.03946 0.01037 4.28160 R8 5.05633 -0.01271 -0.01822 -0.06266 -0.08077 4.97556 A1 1.91867 -0.00043 -0.02025 -0.00218 -0.02265 1.89602 A2 1.91991 -0.00050 -0.01873 -0.00224 -0.02114 1.89877 A3 1.50325 0.00796 -0.02179 0.01338 -0.00863 1.49463 A4 2.20375 -0.00399 0.05104 -0.00715 0.04375 2.24750 A5 1.89395 0.00070 -0.00888 0.00303 -0.00628 1.88767 A6 1.89571 0.00063 -0.00684 0.00290 -0.00438 1.89132 A7 1.91506 -0.00055 -0.01814 -0.00272 -0.02104 1.89403 A8 1.92936 -0.00057 -0.02097 -0.00234 -0.02356 1.90581 A9 1.50163 0.00785 -0.02199 0.01322 -0.00898 1.49265 A10 2.19532 -0.00363 0.05104 -0.00582 0.04507 2.24040 A11 1.89255 0.00052 -0.00653 0.00208 -0.00490 1.88765 A12 1.90397 0.00051 -0.00874 0.00266 -0.00655 1.89742 A13 1.84613 -0.01698 -0.00315 -0.03098 -0.03440 1.81173 A14 1.43217 0.00117 0.04693 0.00439 0.05201 1.48418 D1 1.88943 0.00357 -0.01746 0.00798 -0.00917 1.88026 D2 -1.89296 -0.00354 0.01788 -0.00776 0.00980 -1.88316 D3 -0.00080 -0.00002 0.00133 0.00005 0.00132 0.00052 D4 0.00064 0.00003 -0.00103 -0.00003 -0.00107 -0.00043 D5 -1.91460 -0.00219 0.02828 -0.00231 0.02586 -1.88875 D6 1.91727 0.00218 -0.02866 0.00221 -0.02639 1.89088 D7 1.88879 0.00334 -0.01733 0.00672 -0.01028 1.87851 D8 -1.90009 -0.00342 0.01791 -0.00769 0.00988 -1.89021 D9 0.00080 0.00002 -0.00132 -0.00005 -0.00132 -0.00052 D10 -0.00064 -0.00003 0.00103 0.00003 0.00107 0.00043 D11 -1.91147 -0.00205 0.02792 -0.00154 0.02632 -1.88515 D12 1.92588 0.00210 -0.02952 0.00224 -0.02716 1.89872 Item Value Threshold Converged? Maximum Force 0.019058 0.000450 NO RMS Force 0.006793 0.000300 NO Maximum Displacement 0.080885 0.001800 NO RMS Displacement 0.036679 0.001200 NO Predicted change in Energy=-2.840590D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.609406 0.463305 -0.004575 2 13 0 -1.903563 2.979626 -0.001023 3 17 0 -1.633040 0.735844 -0.000877 4 17 0 1.203887 -0.216827 1.884683 5 17 0 1.202314 -0.223318 -1.891781 6 17 0 -2.583957 3.567938 -1.893841 7 35 0 -2.656389 3.639308 2.031606 8 35 0 0.727082 3.089762 -0.004114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.556248 0.000000 3 Cl 2.258950 2.260031 0.000000 4 Cl 2.094107 4.840397 3.537099 0.000000 5 Cl 2.093929 4.845647 3.540443 3.776470 0.000000 6 Cl 4.837938 2.095664 3.536710 6.553583 5.358123 7 Br 4.989834 2.265724 3.688947 5.458305 6.723275 8 Br 2.629092 2.632951 3.333334 3.837764 3.842608 6 7 8 6 Cl 0.000000 7 Br 3.926763 0.000000 8 Br 3.842225 3.986732 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.079943 -0.280370 -0.287223 2 13 0 -1.373519 0.566006 -0.222814 3 17 0 0.308687 0.064124 -1.646204 4 17 0 2.504406 -2.330632 -0.247980 5 17 0 3.404468 1.329390 -0.484315 6 17 0 -1.797033 2.611790 -0.387769 7 35 0 -2.828025 -1.169558 -0.147070 8 35 0 0.418525 0.250053 1.680128 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5311661 0.2672065 0.2332363 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 786.7853001780 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4079. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.33D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LAB WEEK\Al2Cl2Br2_2nd_Iso_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.004472 0.000718 0.003140 Ang= -0.63 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40297332 A.U. after 11 cycles NFock= 11 Conv=0.72D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4079. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.003721772 0.019531637 0.000103674 2 13 0.019866972 0.003243660 -0.002715786 3 17 -0.013923866 -0.014143616 -0.000055069 4 17 0.001322965 -0.001823669 -0.003267627 5 17 0.001284789 -0.001735909 0.003238030 6 17 -0.001648133 0.001236398 0.003041465 7 35 -0.002538363 0.001986878 -0.000257177 8 35 -0.008086136 -0.008295379 -0.000087510 ------------------------------------------------------------------- Cartesian Forces: Max 0.019866972 RMS 0.007612821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015046160 RMS 0.005357608 Search for a local minimum. Step number 12 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 11 12 DE= -4.26D-03 DEPred=-2.84D-03 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 2.26D-01 DXNew= 2.1525D+00 6.7861D-01 Trust test= 1.50D+00 RLast= 2.26D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05024 0.09242 0.10321 0.10698 0.17088 Eigenvalues --- 0.17093 0.17108 0.17701 0.17821 0.17977 Eigenvalues --- 0.18040 0.18267 0.20985 0.21102 0.27631 Eigenvalues --- 0.36225 1.26905 2.74896 RFO step: Lambda=-2.75486662D-03 EMin= 5.02388287D-02 Quartic linear search produced a step of 0.77547. Iteration 1 RMS(Cart)= 0.03556849 RMS(Int)= 0.00068188 Iteration 2 RMS(Cart)= 0.00125090 RMS(Int)= 0.00012294 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00012294 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.26880 0.00805 0.08519 0.00136 0.08662 4.35542 R2 3.95729 -0.00198 0.00797 -0.00103 0.00694 3.96423 R3 3.95695 -0.00199 0.00775 -0.00094 0.00681 3.96376 R4 4.96826 -0.01062 -0.06390 -0.04865 -0.11261 4.85565 R5 4.27084 0.00823 0.08534 0.00134 0.08675 4.35759 R6 3.96023 -0.00186 0.00798 -0.00167 0.00631 3.96654 R7 4.28160 0.00119 0.00804 -0.01437 -0.00633 4.27526 R8 4.97556 -0.01039 -0.06263 -0.04845 -0.11115 4.86441 A1 1.89602 0.00069 -0.01757 0.00247 -0.01527 1.88074 A2 1.89877 0.00051 -0.01639 0.00204 -0.01447 1.88430 A3 1.49463 0.00929 -0.00669 0.02398 0.01727 1.51190 A4 2.24750 -0.00641 0.03393 -0.02048 0.01320 2.26070 A5 1.88767 0.00110 -0.00487 0.00490 -0.00007 1.88760 A6 1.89132 0.00088 -0.00340 0.00436 0.00082 1.89214 A7 1.89403 0.00047 -0.01631 0.00238 -0.01406 1.87997 A8 1.90581 0.00054 -0.01827 0.00142 -0.01703 1.88878 A9 1.49265 0.00920 -0.00696 0.02389 0.01692 1.50957 A10 2.24040 -0.00605 0.03495 -0.01971 0.01500 2.25540 A11 1.88765 0.00079 -0.00380 0.00446 0.00052 1.88817 A12 1.89742 0.00091 -0.00508 0.00438 -0.00081 1.89662 A13 1.81173 -0.01505 -0.02668 -0.03860 -0.06496 1.74676 A14 1.48418 -0.00344 0.04033 -0.00927 0.03077 1.51495 D1 1.88026 0.00418 -0.00711 0.01324 0.00605 1.88631 D2 -1.88316 -0.00411 0.00760 -0.01256 -0.00491 -1.88808 D3 0.00052 -0.00007 0.00102 0.00009 0.00106 0.00158 D4 -0.00043 0.00006 -0.00083 -0.00009 -0.00096 -0.00140 D5 -1.88875 -0.00368 0.02005 -0.01050 0.00955 -1.87920 D6 1.89088 0.00364 -0.02046 0.00998 -0.01054 1.88035 D7 1.87851 0.00392 -0.00797 0.01248 0.00447 1.88298 D8 -1.89021 -0.00405 0.00766 -0.01292 -0.00519 -1.89540 D9 -0.00052 0.00007 -0.00102 -0.00009 -0.00106 -0.00158 D10 0.00043 -0.00006 0.00083 0.00009 0.00096 0.00140 D11 -1.88515 -0.00350 0.02041 -0.01016 0.01029 -1.87486 D12 1.89872 0.00359 -0.02106 0.00964 -0.01142 1.88730 Item Value Threshold Converged? Maximum Force 0.015046 0.000450 NO RMS Force 0.005358 0.000300 NO Maximum Displacement 0.090612 0.001800 NO RMS Displacement 0.035873 0.001200 NO Predicted change in Energy=-2.167419D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.614801 0.485783 -0.004099 2 13 0 -1.882743 2.986270 -0.001189 3 17 0 -1.680989 0.689176 0.000619 4 17 0 1.201499 -0.186343 1.894507 5 17 0 1.200143 -0.193225 -1.900402 6 17 0 -2.554458 3.566903 -1.903155 7 35 0 -2.623009 3.632905 2.036504 8 35 0 0.690496 3.054169 -0.002708 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.534144 0.000000 3 Cl 2.304788 2.305937 0.000000 4 Cl 2.097778 4.813697 3.558383 0.000000 5 Cl 2.097532 4.818753 3.562785 3.794915 0.000000 6 Cl 4.810813 2.099002 3.559300 6.528117 5.313718 7 Br 4.954984 2.262372 3.701050 5.406818 6.689918 8 Br 2.569502 2.574135 3.349201 3.789652 3.795596 6 7 8 6 Cl 0.000000 7 Br 3.940808 0.000000 8 Br 3.795302 3.933528 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.065214 -0.284461 -0.259583 2 13 0 -1.362294 0.574996 -0.198808 3 17 0 0.307227 0.070296 -1.707227 4 17 0 2.465644 -2.343479 -0.231757 5 17 0 3.390515 1.330927 -0.443273 6 17 0 -1.761120 2.630095 -0.351501 7 35 0 -2.809821 -1.162625 -0.138247 8 35 0 0.410493 0.234905 1.636332 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5331844 0.2720024 0.2355797 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 785.9321747279 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4086. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.99D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LAB WEEK\Al2Cl2Br2_2nd_Iso_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002622 0.000516 0.002116 Ang= -0.39 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40630976 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4086. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.004612686 0.014560540 0.000153939 2 13 0.015578115 -0.005559449 -0.004296590 3 17 -0.005649389 -0.005991612 -0.000163007 4 17 0.001579245 -0.001634592 -0.004292009 5 17 0.001527585 -0.001519059 0.004259765 6 17 -0.001454830 0.001489290 0.003972160 7 35 -0.003049182 0.002829241 0.000558501 8 35 -0.003918859 -0.004174359 -0.000192759 ------------------------------------------------------------------- Cartesian Forces: Max 0.015578115 RMS 0.005439507 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010352866 RMS 0.004254685 Search for a local minimum. Step number 13 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 12 13 DE= -3.34D-03 DEPred=-2.17D-03 R= 1.54D+00 TightC=F SS= 1.41D+00 RLast= 2.19D-01 DXNew= 2.1525D+00 6.5638D-01 Trust test= 1.54D+00 RLast= 2.19D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04267 0.09428 0.10233 0.10736 0.17075 Eigenvalues --- 0.17088 0.17093 0.17410 0.17839 0.17916 Eigenvalues --- 0.18038 0.18241 0.20932 0.21052 0.26029 Eigenvalues --- 0.32844 1.27017 2.74074 RFO step: Lambda=-1.89865164D-03 EMin= 4.26698384D-02 Quartic linear search produced a step of 0.76558. Iteration 1 RMS(Cart)= 0.03266881 RMS(Int)= 0.00075584 Iteration 2 RMS(Cart)= 0.00091607 RMS(Int)= 0.00037048 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00037048 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35542 0.00093 0.06632 -0.01034 0.05630 4.41171 R2 3.96423 -0.00292 0.00531 -0.00531 0.00001 3.96423 R3 3.96376 -0.00293 0.00521 -0.00530 -0.00009 3.96367 R4 4.85565 -0.00693 -0.08621 -0.01723 -0.10373 4.75192 R5 4.35759 0.00122 0.06641 -0.01030 0.05643 4.41402 R6 3.96654 -0.00272 0.00483 -0.00496 -0.00013 3.96641 R7 4.27526 0.00231 -0.00485 0.01902 0.01417 4.28943 R8 4.86441 -0.00668 -0.08509 -0.01721 -0.10259 4.76182 A1 1.88074 0.00159 -0.01169 0.00881 -0.00321 1.87753 A2 1.88430 0.00133 -0.01108 0.00794 -0.00342 1.88087 A3 1.51190 0.00778 0.01322 0.02039 0.03361 1.54551 A4 2.26070 -0.00728 0.01010 -0.02963 -0.01976 2.24094 A5 1.88760 0.00135 -0.00005 0.00648 0.00640 1.89400 A6 1.89214 0.00103 0.00063 0.00532 0.00590 1.89805 A7 1.87997 0.00124 -0.01076 0.00770 -0.00333 1.87664 A8 1.88878 0.00156 -0.01304 0.00875 -0.00459 1.88418 A9 1.50957 0.00766 0.01295 0.02033 0.03328 1.54285 A10 2.25540 -0.00699 0.01148 -0.02915 -0.01789 2.23750 A11 1.88817 0.00089 0.00040 0.00491 0.00526 1.89343 A12 1.89662 0.00127 -0.00062 0.00652 0.00591 1.90252 A13 1.74676 -0.01035 -0.04973 -0.02396 -0.07233 1.67443 A14 1.51495 -0.00509 0.02356 -0.01676 0.00544 1.52040 D1 1.88631 0.00383 0.00463 0.01318 0.01767 1.90398 D2 -1.88808 -0.00378 -0.00376 -0.01299 -0.01663 -1.90471 D3 0.00158 -0.00013 0.00081 -0.00047 0.00032 0.00191 D4 -0.00140 0.00011 -0.00074 0.00040 -0.00036 -0.00176 D5 -1.87920 -0.00416 0.00731 -0.01578 -0.00862 -1.88782 D6 1.88035 0.00414 -0.00807 0.01577 0.00783 1.88818 D7 1.88298 0.00353 0.00343 0.01235 0.01565 1.89863 D8 -1.89540 -0.00378 -0.00397 -0.01344 -0.01723 -1.91263 D9 -0.00158 0.00013 -0.00081 0.00047 -0.00032 -0.00190 D10 0.00140 -0.00011 0.00074 -0.00040 0.00036 0.00176 D11 -1.87486 -0.00394 0.00788 -0.01531 -0.00754 -1.88240 D12 1.88730 0.00416 -0.00874 0.01595 0.00735 1.89465 Item Value Threshold Converged? Maximum Force 0.010353 0.000450 NO RMS Force 0.004255 0.000300 NO Maximum Displacement 0.092073 0.001800 NO RMS Displacement 0.032940 0.001200 NO Predicted change in Energy=-1.741631D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.602028 0.518895 -0.004396 2 13 0 -1.849721 2.973148 -0.002334 3 17 0 -1.729378 0.640453 0.000650 4 17 0 1.204769 -0.164620 1.885100 5 17 0 1.202863 -0.170818 -1.891918 6 17 0 -2.530144 3.568454 -1.896577 7 35 0 -2.604100 3.637526 2.032812 8 35 0 0.669422 3.032599 -0.003259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.469068 0.000000 3 Cl 2.334578 2.335800 0.000000 4 Cl 2.097781 4.768427 3.578898 0.000000 5 Cl 2.097485 4.772139 3.583017 3.777023 0.000000 6 Cl 4.763470 2.098933 3.579649 6.495112 5.283702 7 Br 4.914807 2.269869 3.725220 5.383829 6.663329 8 Br 2.514607 2.519845 3.387716 3.751627 3.756790 6 7 8 6 Cl 0.000000 7 Br 3.930692 0.000000 8 Br 3.756197 3.902239 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.032605 -0.281527 -0.239782 2 13 0 -1.328982 0.573490 -0.183988 3 17 0 0.307447 0.070086 -1.772901 4 17 0 2.447523 -2.337700 -0.213686 5 17 0 3.379253 1.317118 -0.413885 6 17 0 -1.738776 2.627017 -0.327578 7 35 0 -2.803287 -1.151474 -0.127181 8 35 0 0.407010 0.228721 1.609634 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5367847 0.2747940 0.2381107 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 786.7547479680 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4090. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.46D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LAB WEEK\Al2Cl2Br2_2nd_Iso_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000686 0.000220 0.001534 Ang= -0.19 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.40869159 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4090. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.008260986 0.007412431 0.000193951 2 13 0.008098875 -0.008778287 -0.002528335 3 17 0.001103010 0.000850962 -0.000167960 4 17 0.001479738 -0.001290218 -0.003759726 5 17 0.001439937 -0.001195734 0.003698631 6 17 -0.001169786 0.001430012 0.003513112 7 35 -0.002128733 0.002213044 -0.000771162 8 35 -0.000562056 -0.000642210 -0.000178511 ------------------------------------------------------------------- Cartesian Forces: Max 0.008778287 RMS 0.003741375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006366105 RMS 0.002981739 Search for a local minimum. Step number 14 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 13 14 DE= -2.38D-03 DEPred=-1.74D-03 R= 1.37D+00 TightC=F SS= 1.41D+00 RLast= 1.94D-01 DXNew= 2.1525D+00 5.8188D-01 Trust test= 1.37D+00 RLast= 1.94D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04516 0.09082 0.10453 0.10769 0.16408 Eigenvalues --- 0.16908 0.17088 0.17104 0.18115 0.18163 Eigenvalues --- 0.18227 0.18541 0.20717 0.20901 0.23425 Eigenvalues --- 0.29112 1.26774 2.72821 RFO step: Lambda=-1.15938325D-03 EMin= 4.51647418D-02 Quartic linear search produced a step of 0.54135. Iteration 1 RMS(Cart)= 0.02399660 RMS(Int)= 0.00049293 Iteration 2 RMS(Cart)= 0.00038004 RMS(Int)= 0.00029938 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00029938 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.41171 -0.00344 0.03048 -0.02286 0.00781 4.41952 R2 3.96423 -0.00254 0.00000 -0.00396 -0.00395 3.96028 R3 3.96367 -0.00252 -0.00005 -0.00369 -0.00373 3.95994 R4 4.75192 -0.00260 -0.05616 0.00699 -0.04934 4.70257 R5 4.41402 -0.00322 0.03055 -0.02287 0.00786 4.42189 R6 3.96641 -0.00239 -0.00007 -0.00374 -0.00381 3.96259 R7 4.28943 0.00066 0.00767 -0.00550 0.00217 4.29160 R8 4.76182 -0.00253 -0.05554 0.00663 -0.04909 4.71273 A1 1.87753 0.00189 -0.00174 0.01051 0.00836 1.88589 A2 1.88087 0.00166 -0.00185 0.00962 0.00738 1.88825 A3 1.54551 0.00430 0.01820 0.01224 0.03028 1.57579 A4 2.24094 -0.00637 -0.01069 -0.02939 -0.04016 2.20078 A5 1.89400 0.00133 0.00346 0.00660 0.00976 1.90376 A6 1.89805 0.00104 0.00319 0.00553 0.00844 1.90649 A7 1.87664 0.00162 -0.00180 0.00974 0.00757 1.88421 A8 1.88418 0.00189 -0.00249 0.01048 0.00760 1.89178 A9 1.54285 0.00423 0.01801 0.01228 0.03013 1.57298 A10 2.23750 -0.00621 -0.00969 -0.02935 -0.03912 2.19839 A11 1.89343 0.00096 0.00285 0.00552 0.00808 1.90151 A12 1.90252 0.00129 0.00320 0.00647 0.00940 1.91192 A13 1.67443 -0.00437 -0.03916 -0.00644 -0.04460 1.62983 A14 1.52040 -0.00416 0.00295 -0.01809 -0.01581 1.50458 D1 1.90398 0.00284 0.00956 0.01133 0.02109 1.92506 D2 -1.90471 -0.00278 -0.00900 -0.01117 -0.02034 -1.92505 D3 0.00191 -0.00012 0.00018 -0.00047 -0.00031 0.00160 D4 -0.00176 0.00011 -0.00020 0.00044 0.00026 -0.00150 D5 -1.88782 -0.00349 -0.00467 -0.01543 -0.02041 -1.90823 D6 1.88818 0.00345 0.00424 0.01538 0.01991 1.90809 D7 1.89863 0.00262 0.00847 0.01102 0.01967 1.91830 D8 -1.91263 -0.00281 -0.00933 -0.01135 -0.02083 -1.93347 D9 -0.00190 0.00012 -0.00018 0.00047 0.00031 -0.00160 D10 0.00176 -0.00011 0.00020 -0.00044 -0.00026 0.00150 D11 -1.88240 -0.00334 -0.00408 -0.01538 -0.01973 -1.90213 D12 1.89465 0.00351 0.00398 0.01558 0.01985 1.91451 Item Value Threshold Converged? Maximum Force 0.006366 0.000450 NO RMS Force 0.002982 0.000300 NO Maximum Displacement 0.050634 0.001800 NO RMS Displacement 0.024061 0.001200 NO Predicted change in Energy=-9.502424D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.582120 0.544201 -0.004383 2 13 0 -1.824189 2.952611 -0.001843 3 17 0 -1.755553 0.613658 0.000852 4 17 0 1.215026 -0.163712 1.863825 5 17 0 1.211182 -0.167786 -1.872139 6 17 0 -2.526454 3.576618 -1.876540 7 35 0 -2.604833 3.648847 2.013935 8 35 0 0.668440 3.031199 -0.003630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.404521 0.000000 3 Cl 2.338711 2.339961 0.000000 4 Cl 2.095689 4.735927 3.591561 0.000000 5 Cl 2.095509 4.737970 3.594477 3.735968 0.000000 6 Cl 4.729033 2.096914 3.591381 6.479126 5.290605 7 Br 4.885602 2.271015 3.739806 5.399024 6.650581 8 Br 2.488495 2.493868 3.423487 3.740802 3.744249 6 7 8 6 Cl 0.000000 7 Br 3.891934 0.000000 8 Br 3.743343 3.894403 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 2.003363 -0.267345 -0.234687 2 13 0 -1.299465 0.556902 -0.182578 3 17 0 0.307550 0.064597 -1.810631 4 17 0 2.469930 -2.310195 -0.203214 5 17 0 3.373054 1.309308 -0.405767 6 17 0 -1.757432 2.598388 -0.322758 7 35 0 -2.801316 -1.145476 -0.120416 8 35 0 0.406075 0.230622 1.607408 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5417966 0.2745097 0.2396592 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 788.2986816787 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4105. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.04D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LAB WEEK\Al2Cl2Br2_2nd_Iso_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000812 -0.000026 -0.001623 Ang= 0.21 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41002106 A.U. after 10 cycles NFock= 10 Conv=0.74D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4105. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.007363246 0.002465165 0.000148963 2 13 0.003060668 -0.007740744 -0.001677922 3 17 0.004101699 0.003875453 -0.000146926 4 17 0.001040584 -0.000847450 -0.002355831 5 17 0.001021200 -0.000788882 0.002304888 6 17 -0.000780400 0.001026634 0.002205491 7 35 -0.001483431 0.001607580 -0.000344854 8 35 0.000402927 0.000402245 -0.000133809 ------------------------------------------------------------------- Cartesian Forces: Max 0.007740744 RMS 0.002816508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004516953 RMS 0.001943738 Search for a local minimum. Step number 15 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 14 15 DE= -1.33D-03 DEPred=-9.50D-04 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 2.1525D+00 3.8017D-01 Trust test= 1.40D+00 RLast= 1.27D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04669 0.08025 0.10317 0.10778 0.15571 Eigenvalues --- 0.16642 0.17088 0.17098 0.18376 0.18418 Eigenvalues --- 0.18457 0.18919 0.19882 0.20463 0.20746 Eigenvalues --- 0.28686 1.26351 2.71773 RFO step: Lambda=-6.17010437D-04 EMin= 4.66892215D-02 Quartic linear search produced a step of 0.74834. Iteration 1 RMS(Cart)= 0.02385249 RMS(Int)= 0.00051718 Iteration 2 RMS(Cart)= 0.00040837 RMS(Int)= 0.00028720 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00028720 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.41952 -0.00452 0.00584 -0.03134 -0.02543 4.39409 R2 3.96028 -0.00150 -0.00296 -0.00147 -0.00443 3.95585 R3 3.95994 -0.00148 -0.00279 -0.00131 -0.00410 3.95583 R4 4.70257 -0.00036 -0.03693 0.01106 -0.02592 4.67666 R5 4.42189 -0.00432 0.00589 -0.03134 -0.02540 4.39649 R6 3.96259 -0.00140 -0.00285 -0.00134 -0.00419 3.95840 R7 4.29160 0.00070 0.00162 0.00769 0.00931 4.30091 R8 4.71273 -0.00037 -0.03674 0.01062 -0.02617 4.68655 A1 1.88589 0.00157 0.00625 0.00899 0.01482 1.90071 A2 1.88825 0.00140 0.00552 0.00836 0.01348 1.90173 A3 1.57579 0.00112 0.02266 -0.00255 0.01985 1.59563 A4 2.20078 -0.00423 -0.03006 -0.01822 -0.04829 2.15249 A5 1.90376 0.00105 0.00731 0.00474 0.01159 1.91535 A6 1.90649 0.00086 0.00632 0.00403 0.00991 1.91640 A7 1.88421 0.00139 0.00566 0.00833 0.01361 1.89783 A8 1.89178 0.00162 0.00569 0.00954 0.01480 1.90659 A9 1.57298 0.00107 0.02255 -0.00246 0.01983 1.59281 A10 2.19839 -0.00419 -0.02927 -0.01871 -0.04799 2.15039 A11 1.90151 0.00080 0.00605 0.00395 0.00957 1.91108 A12 1.91192 0.00106 0.00703 0.00493 0.01151 1.92343 A13 1.62983 -0.00025 -0.03337 0.01200 -0.02085 1.60898 A14 1.50458 -0.00194 -0.01183 -0.00699 -0.01882 1.48576 D1 1.92506 0.00161 0.01578 0.00477 0.02092 1.94598 D2 -1.92505 -0.00157 -0.01522 -0.00493 -0.02051 -1.94556 D3 0.00160 -0.00009 -0.00023 -0.00049 -0.00074 0.00086 D4 -0.00150 0.00009 0.00019 0.00048 0.00070 -0.00081 D5 -1.90823 -0.00213 -0.01527 -0.00877 -0.02438 -1.93260 D6 1.90809 0.00211 0.01490 0.00896 0.02417 1.93225 D7 1.91830 0.00148 0.01472 0.00482 0.01989 1.93819 D8 -1.93347 -0.00163 -0.01559 -0.00508 -0.02104 -1.95450 D9 -0.00160 0.00009 0.00023 0.00049 0.00074 -0.00086 D10 0.00150 -0.00009 -0.00019 -0.00048 -0.00069 0.00081 D11 -1.90213 -0.00205 -0.01476 -0.00893 -0.02399 -1.92612 D12 1.91451 0.00219 0.01486 0.00943 0.02462 1.93913 Item Value Threshold Converged? Maximum Force 0.004517 0.000450 NO RMS Force 0.001944 0.000300 NO Maximum Displacement 0.050334 0.001800 NO RMS Displacement 0.023978 0.001200 NO Predicted change in Energy=-6.237170D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.562736 0.561110 -0.004625 2 13 0 -1.806291 2.931811 -0.001311 3 17 0 -1.762083 0.605710 0.000342 4 17 0 1.230812 -0.176103 1.837190 5 17 0 1.224918 -0.177873 -1.847849 6 17 0 -2.535441 3.589642 -1.851541 7 35 0 -2.620550 3.667847 1.992468 8 35 0 0.671639 3.033494 -0.004597 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.351495 0.000000 3 Cl 2.325252 2.326522 0.000000 4 Cl 2.093344 4.718390 3.597591 0.000000 5 Cl 2.093337 4.718905 3.598887 3.685044 0.000000 6 Cl 4.709756 2.094697 3.596026 6.478598 5.323014 7 Br 4.875807 2.275944 3.752628 5.443625 6.657719 8 Br 2.474781 2.480017 3.437610 3.742508 3.743871 6 7 8 6 Cl 0.000000 7 Br 3.845747 0.000000 8 Br 3.742442 3.902458 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.982287 -0.250449 -0.236126 2 13 0 -1.275053 0.536860 -0.187173 3 17 0 0.309795 0.058262 -1.821769 4 17 0 2.514165 -2.274713 -0.196764 5 17 0 3.376240 1.301916 -0.406768 6 17 0 -1.795045 2.561211 -0.326342 7 35 0 -2.809759 -1.142292 -0.116112 8 35 0 0.407426 0.236097 1.609849 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5490048 0.2722825 0.2398017 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.1065283730 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4111. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.74D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LAB WEEK\Al2Cl2Br2_2nd_Iso_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001423 -0.000096 -0.002726 Ang= 0.35 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41081992 A.U. after 10 cycles NFock= 10 Conv=0.80D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4111. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.004023819 -0.000765891 0.000063411 2 13 -0.000645268 -0.003966316 -0.000025246 3 17 0.003866346 0.003738942 -0.000067002 4 17 0.000447557 -0.000369849 -0.000682675 5 17 0.000449240 -0.000348692 0.000660642 6 17 -0.000363449 0.000471615 0.000680997 7 35 -0.000398413 0.000479655 -0.000583849 8 35 0.000667806 0.000760537 -0.000046278 ------------------------------------------------------------------- Cartesian Forces: Max 0.004023819 RMS 0.001658321 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003237814 RMS 0.001055615 Search for a local minimum. Step number 16 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 14 15 16 DE= -7.99D-04 DEPred=-6.24D-04 R= 1.28D+00 TightC=F SS= 1.41D+00 RLast= 1.20D-01 DXNew= 2.1525D+00 3.5901D-01 Trust test= 1.28D+00 RLast= 1.20D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04793 0.06192 0.10246 0.10781 0.13352 Eigenvalues --- 0.16403 0.17088 0.17098 0.18564 0.18614 Eigenvalues --- 0.18643 0.18747 0.19233 0.20234 0.20605 Eigenvalues --- 0.29117 1.25907 2.71003 RFO step: Lambda=-2.60644261D-04 EMin= 4.79276094D-02 Quartic linear search produced a step of 0.42660. Iteration 1 RMS(Cart)= 0.01581327 RMS(Int)= 0.00014739 Iteration 2 RMS(Cart)= 0.00014281 RMS(Int)= 0.00008532 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008532 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.39409 -0.00324 -0.01085 -0.02319 -0.03403 4.36006 R2 3.95585 -0.00033 -0.00189 0.00035 -0.00154 3.95430 R3 3.95583 -0.00032 -0.00175 0.00041 -0.00134 3.95449 R4 4.67666 0.00087 -0.01106 0.01966 0.00860 4.68525 R5 4.39649 -0.00312 -0.01083 -0.02320 -0.03403 4.36246 R6 3.95840 -0.00033 -0.00179 0.00027 -0.00152 3.95689 R7 4.30091 -0.00021 0.00397 -0.00378 0.00019 4.30110 R8 4.68655 0.00078 -0.01117 0.01924 0.00807 4.69462 A1 1.90071 0.00081 0.00632 0.00438 0.01059 1.91129 A2 1.90173 0.00076 0.00575 0.00420 0.00984 1.91157 A3 1.59563 -0.00084 0.00847 -0.00724 0.00115 1.59678 A4 2.15249 -0.00157 -0.02060 -0.00457 -0.02516 2.12733 A5 1.91535 0.00058 0.00494 0.00144 0.00624 1.92158 A6 1.91640 0.00051 0.00423 0.00125 0.00534 1.92174 A7 1.89783 0.00078 0.00581 0.00430 0.01000 1.90783 A8 1.90659 0.00088 0.00632 0.00496 0.01115 1.91774 A9 1.59281 -0.00085 0.00846 -0.00713 0.00125 1.59406 A10 2.15039 -0.00166 -0.02047 -0.00541 -0.02588 2.12451 A11 1.91108 0.00051 0.00408 0.00142 0.00537 1.91645 A12 1.92343 0.00061 0.00491 0.00162 0.00637 1.92980 A13 1.60898 0.00177 -0.00890 0.01682 0.00802 1.61700 A14 1.48576 -0.00009 -0.00803 -0.00246 -0.01042 1.47534 D1 1.94598 0.00040 0.00892 -0.00073 0.00832 1.95430 D2 -1.94556 -0.00039 -0.00875 0.00049 -0.00837 -1.95393 D3 0.00086 -0.00003 -0.00032 -0.00024 -0.00056 0.00029 D4 -0.00081 0.00003 0.00030 0.00023 0.00053 -0.00027 D5 -1.93260 -0.00060 -0.01040 -0.00187 -0.01236 -1.94496 D6 1.93225 0.00060 0.01031 0.00209 0.01248 1.94474 D7 1.93819 0.00039 0.00848 -0.00023 0.00837 1.94656 D8 -1.95450 -0.00044 -0.00897 0.00043 -0.00867 -1.96317 D9 -0.00086 0.00003 0.00032 0.00023 0.00056 -0.00029 D10 0.00081 -0.00003 -0.00030 -0.00023 -0.00053 0.00027 D11 -1.92612 -0.00063 -0.01023 -0.00231 -0.01262 -1.93874 D12 1.93913 0.00068 0.01050 0.00252 0.01311 1.95224 Item Value Threshold Converged? Maximum Force 0.003238 0.000450 NO RMS Force 0.001056 0.000300 NO Maximum Displacement 0.029910 0.001800 NO RMS Displacement 0.015818 0.001200 NO Predicted change in Energy=-2.123421D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.555398 0.562353 -0.004628 2 13 0 -1.804437 2.923667 -0.000389 3 17 0 -1.751221 0.615767 0.000197 4 17 0 1.240773 -0.191090 1.823282 5 17 0 1.233682 -0.191492 -1.835127 6 17 0 -2.549262 3.598638 -1.837245 7 35 0 -2.636377 3.679105 1.978895 8 35 0 0.677183 3.038690 -0.004907 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.338359 0.000000 3 Cl 2.307243 2.308513 0.000000 4 Cl 2.092528 4.722371 3.595371 0.000000 5 Cl 2.092625 4.722356 3.595793 3.658417 0.000000 6 Cl 4.713430 2.093894 3.593129 6.490444 5.354974 7 Br 4.882206 2.276044 3.752704 5.480412 6.671255 8 Br 2.479329 2.484288 3.430412 3.753849 3.754128 6 7 8 6 Cl 0.000000 7 Br 3.817982 0.000000 8 Br 3.752459 3.914751 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.979234 -0.240556 -0.241239 2 13 0 -1.269959 0.524335 -0.193030 3 17 0 0.311336 0.054380 -1.807923 4 17 0 2.548949 -2.253562 -0.197585 5 17 0 3.382642 1.301958 -0.414955 6 17 0 -1.827170 2.537746 -0.334744 7 35 0 -2.817185 -1.143181 -0.116478 8 35 0 0.408944 0.240952 1.616021 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5533920 0.2701194 0.2390301 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.9995165421 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4116. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.70D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LAB WEEK\Al2Cl2Br2_2nd_Iso_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001059 -0.000097 -0.002247 Ang= 0.28 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41107195 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4116. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000751643 -0.000560932 -0.000005518 2 13 -0.000525335 -0.000657582 0.000198927 3 17 0.001427705 0.001327948 -0.000020453 4 17 0.000072976 -0.000092740 0.000080832 5 17 0.000082614 -0.000086421 -0.000073193 6 17 -0.000108560 0.000104204 -0.000051322 7 35 -0.000053425 0.000044430 -0.000123646 8 35 -0.000144331 -0.000078907 -0.000005627 ------------------------------------------------------------------- Cartesian Forces: Max 0.001427705 RMS 0.000480556 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001157518 RMS 0.000395374 Search for a local minimum. Step number 17 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 13 14 15 16 17 DE= -2.52D-04 DEPred=-2.12D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 7.37D-02 DXNew= 2.1525D+00 2.2120D-01 Trust test= 1.19D+00 RLast= 7.37D-02 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04371 0.06160 0.10016 0.10760 0.10863 Eigenvalues --- 0.16329 0.17088 0.17098 0.18593 0.18641 Eigenvalues --- 0.18654 0.18681 0.19242 0.20161 0.20566 Eigenvalues --- 0.29107 1.25723 2.70925 RFO step: Lambda=-2.99724046D-05 EMin= 4.37148972D-02 Quartic linear search produced a step of 0.23934. Iteration 1 RMS(Cart)= 0.00541148 RMS(Int)= 0.00001469 Iteration 2 RMS(Cart)= 0.00002154 RMS(Int)= 0.00000704 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36006 -0.00092 -0.00815 -0.00441 -0.01255 4.34751 R2 3.95430 0.00013 -0.00037 0.00107 0.00070 3.95501 R3 3.95449 0.00012 -0.00032 0.00101 0.00069 3.95518 R4 4.68525 0.00024 0.00206 0.00102 0.00307 4.68833 R5 4.36246 -0.00083 -0.00815 -0.00439 -0.01253 4.34993 R6 3.95689 0.00012 -0.00036 0.00105 0.00069 3.95758 R7 4.30110 -0.00007 0.00005 0.00026 0.00031 4.30141 R8 4.69462 0.00018 0.00193 0.00094 0.00287 4.69749 A1 1.91129 0.00020 0.00253 -0.00018 0.00235 1.91364 A2 1.91157 0.00020 0.00236 -0.00006 0.00229 1.91386 A3 1.59678 -0.00086 0.00028 -0.00600 -0.00573 1.59105 A4 2.12733 -0.00014 -0.00602 0.00382 -0.00221 2.12513 A5 1.92158 0.00021 0.00149 -0.00020 0.00129 1.92287 A6 1.92174 0.00020 0.00128 -0.00008 0.00120 1.92294 A7 1.90783 0.00022 0.00239 -0.00003 0.00236 1.91019 A8 1.91774 0.00026 0.00267 0.00018 0.00284 1.92058 A9 1.59406 -0.00086 0.00030 -0.00597 -0.00567 1.58838 A10 2.12451 -0.00024 -0.00619 0.00330 -0.00289 2.12162 A11 1.91645 0.00022 0.00129 -0.00002 0.00126 1.91771 A12 1.92980 0.00025 0.00153 0.00001 0.00153 1.93133 A13 1.61700 0.00116 0.00192 0.00760 0.00954 1.62655 A14 1.47534 0.00056 -0.00250 0.00438 0.00186 1.47720 D1 1.95430 -0.00008 0.00199 -0.00260 -0.00061 1.95369 D2 -1.95393 0.00008 -0.00200 0.00245 0.00044 -1.95348 D3 0.00029 -0.00001 -0.00014 0.00000 -0.00014 0.00016 D4 -0.00027 0.00001 0.00013 0.00000 0.00013 -0.00014 D5 -1.94496 0.00010 -0.00296 0.00265 -0.00031 -1.94528 D6 1.94474 -0.00009 0.00299 -0.00250 0.00049 1.94523 D7 1.94656 -0.00006 0.00200 -0.00233 -0.00032 1.94624 D8 -1.96317 0.00004 -0.00207 0.00235 0.00028 -1.96290 D9 -0.00029 0.00001 0.00013 0.00000 0.00014 -0.00016 D10 0.00027 -0.00001 -0.00013 0.00000 -0.00013 0.00014 D11 -1.93874 0.00006 -0.00302 0.00240 -0.00063 -1.93937 D12 1.95224 -0.00003 0.00314 -0.00228 0.00086 1.95311 Item Value Threshold Converged? Maximum Force 0.001158 0.000450 NO RMS Force 0.000395 0.000300 NO Maximum Displacement 0.015348 0.001800 NO RMS Displacement 0.005404 0.001200 NO Predicted change in Energy=-2.504688D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.556601 0.559384 -0.004675 2 13 0 -1.807163 2.924588 -0.000105 3 17 0 -1.743100 0.623599 0.000142 4 17 0 1.243177 -0.196083 1.822376 5 17 0 1.235964 -0.196297 -1.834433 6 17 0 -2.554273 3.601067 -1.835895 7 35 0 -2.641541 3.681918 1.977618 8 35 0 0.676073 3.037461 -0.004950 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.343889 0.000000 3 Cl 2.300602 2.301881 0.000000 4 Cl 2.092901 4.729123 3.593086 0.000000 5 Cl 2.092989 4.729197 3.593427 3.656816 0.000000 6 Cl 4.720460 2.094259 3.590871 6.497840 5.365247 7 Br 4.889562 2.276208 3.751123 5.491269 6.678872 8 Br 2.480956 2.485804 3.417478 3.757198 3.757350 6 7 8 6 Cl 0.000000 7 Br 3.815367 0.000000 8 Br 3.755682 3.918222 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.982932 -0.239157 -0.242340 2 13 0 -1.272634 0.522771 -0.193898 3 17 0 0.312251 0.054992 -1.796389 4 17 0 2.557470 -2.251192 -0.199276 5 17 0 3.386295 1.303813 -0.416746 6 17 0 -1.835144 2.535052 -0.336133 7 35 0 -2.820483 -1.144401 -0.117592 8 35 0 0.409378 0.241193 1.614630 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5547082 0.2695657 0.2384676 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 791.0923810056 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4116. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.75D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LAB WEEK\Al2Cl2Br2_2nd_Iso_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000015 0.000005 -0.000484 Ang= -0.06 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41109795 A.U. after 8 cycles NFock= 8 Conv=0.18D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4116. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000192099 -0.000165108 -0.000010162 2 13 -0.000124993 0.000268802 0.000122134 3 17 -0.000008845 -0.000092955 -0.000006498 4 17 -0.000007543 -0.000032140 -0.000000336 5 17 0.000005299 -0.000029393 0.000006650 6 17 -0.000046832 0.000018174 0.000012595 7 35 -0.000010739 -0.000023080 -0.000126348 8 35 0.000001554 0.000055700 0.000001965 ------------------------------------------------------------------- Cartesian Forces: Max 0.000268802 RMS 0.000091344 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000184613 RMS 0.000088703 Search for a local minimum. Step number 18 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 DE= -2.60D-05 DEPred=-2.50D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.32D-02 DXNew= 2.1525D+00 6.9732D-02 Trust test= 1.04D+00 RLast= 2.32D-02 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.04764 0.05953 0.10151 0.10416 0.10779 Eigenvalues --- 0.16356 0.17088 0.17098 0.18490 0.18553 Eigenvalues --- 0.18617 0.18643 0.19127 0.20188 0.20583 Eigenvalues --- 0.28262 1.25751 2.71064 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 RFO step: Lambda=-5.80031958D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04829 -0.04829 Iteration 1 RMS(Cart)= 0.00092675 RMS(Int)= 0.00000040 Iteration 2 RMS(Cart)= 0.00000021 RMS(Int)= 0.00000033 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34751 0.00010 -0.00061 0.00096 0.00036 4.34787 R2 3.95501 0.00001 0.00003 -0.00012 -0.00009 3.95492 R3 3.95518 0.00001 0.00003 -0.00013 -0.00010 3.95508 R4 4.68833 0.00014 0.00015 0.00177 0.00191 4.69024 R5 4.34993 0.00018 -0.00061 0.00099 0.00039 4.35031 R6 3.95758 0.00001 0.00003 -0.00009 -0.00005 3.95752 R7 4.30141 -0.00011 0.00001 -0.00105 -0.00103 4.30038 R8 4.69749 0.00009 0.00014 0.00173 0.00187 4.69936 A1 1.91364 0.00001 0.00011 -0.00025 -0.00014 1.91350 A2 1.91386 0.00002 0.00011 -0.00019 -0.00008 1.91378 A3 1.59105 -0.00018 -0.00028 -0.00060 -0.00088 1.59018 A4 2.12513 -0.00004 -0.00011 0.00042 0.00031 2.12544 A5 1.92287 0.00008 0.00006 0.00015 0.00021 1.92308 A6 1.92294 0.00008 0.00006 0.00019 0.00024 1.92318 A7 1.91019 0.00003 0.00011 -0.00015 -0.00004 1.91015 A8 1.92058 0.00005 0.00014 -0.00006 0.00007 1.92065 A9 1.58838 -0.00018 -0.00027 -0.00059 -0.00087 1.58752 A10 2.12162 -0.00011 -0.00014 0.00013 -0.00001 2.12162 A11 1.91771 0.00009 0.00006 0.00021 0.00027 1.91798 A12 1.93133 0.00010 0.00007 0.00027 0.00034 1.93167 A13 1.62655 0.00018 0.00046 0.00079 0.00125 1.62779 A14 1.47720 0.00017 0.00009 0.00041 0.00050 1.47770 D1 1.95369 0.00001 -0.00003 -0.00012 -0.00015 1.95354 D2 -1.95348 -0.00002 0.00002 0.00006 0.00008 -1.95340 D3 0.00016 0.00000 -0.00001 0.00000 -0.00001 0.00015 D4 -0.00014 0.00000 0.00001 0.00000 0.00001 -0.00014 D5 -1.94528 0.00005 -0.00002 0.00049 0.00048 -1.94480 D6 1.94523 -0.00004 0.00002 -0.00041 -0.00039 1.94484 D7 1.94624 0.00003 -0.00002 -0.00002 -0.00004 1.94620 D8 -1.96290 -0.00004 0.00001 -0.00003 -0.00002 -1.96292 D9 -0.00016 0.00000 0.00001 0.00000 0.00001 -0.00015 D10 0.00014 0.00000 -0.00001 0.00000 -0.00001 0.00014 D11 -1.93937 0.00002 -0.00003 0.00036 0.00033 -1.93903 D12 1.95311 -0.00001 0.00004 -0.00027 -0.00023 1.95287 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.002010 0.001800 NO RMS Displacement 0.000927 0.001200 YES Predicted change in Energy=-7.017689D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.557546 0.558667 -0.004690 2 13 0 -1.807817 2.925468 0.000033 3 17 0 -1.742303 0.624314 0.000201 4 17 0 1.243427 -0.197014 1.822480 5 17 0 1.236218 -0.197220 -1.834560 6 17 0 -2.555337 3.601453 -1.835740 7 35 0 -2.642430 3.682181 1.977264 8 35 0 0.676435 3.037788 -0.004911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.346149 0.000000 3 Cl 2.300792 2.302087 0.000000 4 Cl 2.092854 4.730887 3.593030 0.000000 5 Cl 2.092937 4.731074 3.593446 3.657047 0.000000 6 Cl 4.722428 2.094231 3.590969 6.499348 5.367104 7 Br 4.891250 2.275662 3.750941 5.492904 6.680095 8 Br 2.481969 2.486794 3.416896 3.758295 3.758490 6 7 8 6 Cl 0.000000 7 Br 3.814852 0.000000 8 Br 3.756860 3.919073 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.984215 -0.238958 -0.242245 2 13 0 -1.273785 0.522483 -0.193710 3 17 0 0.312317 0.054840 -1.795333 4 17 0 2.558911 -2.250909 -0.199650 5 17 0 3.386838 1.304520 -0.417482 6 17 0 -1.836795 2.534537 -0.336747 7 35 0 -2.820831 -1.144708 -0.117826 8 35 0 0.409483 0.241376 1.615084 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5547052 0.2694215 0.2383599 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.9913492771 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4116. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.77D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LAB WEEK\Al2Cl2Br2_2nd_Iso_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000031 -0.000006 -0.000111 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41109885 A.U. after 7 cycles NFock= 7 Conv=0.30D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4116. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000111196 -0.000007815 -0.000008503 2 13 0.000059421 0.000161807 0.000013888 3 17 -0.000032547 -0.000115349 -0.000007467 4 17 0.000006220 -0.000028722 -0.000001142 5 17 0.000018073 -0.000025500 0.000007244 6 17 -0.000036497 0.000023411 0.000007651 7 35 -0.000048506 0.000023884 -0.000012418 8 35 -0.000077361 -0.000031715 0.000000747 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161807 RMS 0.000054285 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157750 RMS 0.000054984 Search for a local minimum. Step number 19 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 DE= -8.93D-07 DEPred=-7.02D-07 R= 1.27D+00 Trust test= 1.27D+00 RLast= 3.59D-03 DXMaxT set to 1.28D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.05764 0.06314 0.09839 0.10713 0.10776 Eigenvalues --- 0.14062 0.16439 0.17088 0.17102 0.18547 Eigenvalues --- 0.18610 0.18640 0.19026 0.20199 0.20411 Eigenvalues --- 0.21833 1.25696 2.70882 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 RFO step: Lambda=-2.70760660D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.42660 -0.42048 -0.00612 Iteration 1 RMS(Cart)= 0.00099861 RMS(Int)= 0.00000021 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34787 0.00008 0.00008 0.00059 0.00067 4.34854 R2 3.95492 0.00001 -0.00003 0.00002 -0.00001 3.95491 R3 3.95508 0.00001 -0.00004 0.00001 -0.00002 3.95505 R4 4.69024 0.00002 0.00084 -0.00071 0.00012 4.69037 R5 4.35031 0.00016 0.00009 0.00063 0.00072 4.35104 R6 3.95752 0.00001 -0.00002 0.00005 0.00003 3.95755 R7 4.30038 0.00002 -0.00044 0.00037 -0.00006 4.30031 R8 4.69936 -0.00003 0.00082 -0.00075 0.00006 4.69942 A1 1.91350 0.00002 -0.00005 0.00003 -0.00002 1.91349 A2 1.91378 0.00002 -0.00002 0.00008 0.00006 1.91384 A3 1.59018 -0.00009 -0.00041 -0.00044 -0.00085 1.58933 A4 2.12544 -0.00005 0.00012 -0.00036 -0.00024 2.12519 A5 1.92308 0.00005 0.00010 0.00033 0.00043 1.92351 A6 1.92318 0.00005 0.00011 0.00035 0.00046 1.92364 A7 1.91015 0.00003 0.00000 0.00009 0.00009 1.91023 A8 1.92065 0.00004 0.00005 0.00021 0.00026 1.92092 A9 1.58752 -0.00010 -0.00041 -0.00044 -0.00085 1.58667 A10 2.12162 -0.00009 -0.00002 -0.00062 -0.00064 2.12097 A11 1.91798 0.00006 0.00012 0.00035 0.00048 1.91846 A12 1.93167 0.00007 0.00015 0.00047 0.00063 1.93230 A13 1.62779 0.00008 0.00059 0.00018 0.00078 1.62857 A14 1.47770 0.00012 0.00022 0.00070 0.00092 1.47862 D1 1.95354 0.00002 -0.00007 0.00017 0.00010 1.95364 D2 -1.95340 -0.00002 0.00004 -0.00023 -0.00019 -1.95359 D3 0.00015 0.00000 0.00000 -0.00002 -0.00002 0.00012 D4 -0.00014 0.00000 0.00000 0.00002 0.00002 -0.00012 D5 -1.94480 0.00002 0.00020 0.00011 0.00031 -1.94449 D6 1.94484 0.00000 -0.00016 -0.00002 -0.00018 1.94467 D7 1.94620 0.00003 -0.00002 0.00024 0.00022 1.94643 D8 -1.96292 -0.00004 -0.00001 -0.00035 -0.00036 -1.96328 D9 -0.00015 0.00000 0.00000 0.00002 0.00002 -0.00012 D10 0.00014 0.00000 0.00000 -0.00002 -0.00002 0.00012 D11 -1.93903 0.00000 0.00014 0.00001 0.00014 -1.93889 D12 1.95287 0.00001 -0.00009 0.00011 0.00002 1.95289 Item Value Threshold Converged? Maximum Force 0.000158 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.002265 0.001800 NO RMS Displacement 0.000999 0.001200 YES Predicted change in Energy=-3.711283D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.558461 0.558196 -0.004752 2 13 0 -1.808147 2.926242 0.000152 3 17 0 -1.741718 0.624731 0.000218 4 17 0 1.244074 -0.198008 1.822296 5 17 0 1.236896 -0.198212 -1.834481 6 17 0 -2.556388 3.602179 -1.835361 7 35 0 -2.643629 3.683072 1.976932 8 35 0 0.676190 3.037436 -0.004924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.347910 0.000000 3 Cl 2.301147 2.302469 0.000000 4 Cl 2.092848 4.732568 3.593303 0.000000 5 Cl 2.092924 4.732903 3.593814 3.656783 0.000000 6 Cl 4.724325 2.094245 3.591411 6.501030 5.369541 7 Br 4.893394 2.275628 3.751572 5.495538 6.682043 8 Br 2.482034 2.486829 3.415765 3.758900 3.759134 6 7 8 6 Cl 0.000000 7 Br 3.814149 0.000000 8 Br 3.757525 3.919923 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.985404 -0.238644 -0.241862 2 13 0 -1.274557 0.522142 -0.193306 3 17 0 0.312576 0.054795 -1.794543 4 17 0 2.560834 -2.250390 -0.199775 5 17 0 3.387756 1.304998 -0.417678 6 17 0 -1.838651 2.533866 -0.336923 7 35 0 -2.821741 -1.144897 -0.117914 8 35 0 0.409634 0.241438 1.614738 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5548984 0.2692467 0.2382176 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 130 symmetry adapted cartesian basis functions of A symmetry. There are 124 symmetry adapted basis functions of A symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 790.8873231349 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.78D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\lmf12\Desktop\3rdyearlab\LAB WEEK\Al2Cl2Br2_2nd_Iso_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000010 0.000000 -0.000104 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -2352.41109931 A.U. after 6 cycles NFock= 6 Conv=0.94D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 693 LenP2D= 4115. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000016366 0.000009458 -0.000005457 2 13 0.000068634 0.000074453 -0.000001972 3 17 -0.000031722 -0.000104605 -0.000005533 4 17 0.000009106 -0.000013462 -0.000000861 5 17 0.000019668 -0.000009926 0.000006045 6 17 -0.000014870 0.000017623 0.000004912 7 35 -0.000029678 0.000018829 0.000000482 8 35 -0.000037504 0.000007631 0.000002383 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104605 RMS 0.000033337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105189 RMS 0.000026076 Search for a local minimum. Step number 20 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 16 17 18 19 20 DE= -4.60D-07 DEPred=-3.71D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 2.42D-03 DXMaxT set to 1.28D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.05112 0.06136 0.07956 0.10771 0.11188 Eigenvalues --- 0.12076 0.16517 0.17088 0.17102 0.18549 Eigenvalues --- 0.18605 0.18640 0.19041 0.20125 0.20233 Eigenvalues --- 0.21088 1.25652 2.70610 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 RFO step: Lambda=-6.84810386D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.64925 -0.82930 0.14824 0.03180 Iteration 1 RMS(Cart)= 0.00059570 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34854 0.00004 0.00077 -0.00004 0.00073 4.34927 R2 3.95491 0.00001 -0.00001 0.00003 0.00002 3.95493 R3 3.95505 0.00001 -0.00002 0.00003 0.00001 3.95506 R4 4.69037 0.00002 -0.00036 0.00020 -0.00016 4.69020 R5 4.35104 0.00011 0.00080 -0.00001 0.00079 4.35183 R6 3.95755 0.00001 0.00001 0.00002 0.00003 3.95758 R7 4.30031 0.00002 0.00013 -0.00003 0.00010 4.30041 R8 4.69942 -0.00003 -0.00039 0.00016 -0.00023 4.69920 A1 1.91349 0.00001 -0.00006 0.00013 0.00007 1.91356 A2 1.91384 0.00002 -0.00002 0.00016 0.00014 1.91398 A3 1.58933 -0.00001 -0.00021 0.00010 -0.00011 1.58921 A4 2.12519 -0.00003 -0.00014 -0.00036 -0.00050 2.12469 A5 1.92351 0.00001 0.00020 0.00005 0.00025 1.92375 A6 1.92364 0.00001 0.00022 0.00006 0.00027 1.92392 A7 1.91023 0.00001 -0.00001 0.00014 0.00013 1.91036 A8 1.92092 0.00002 0.00007 0.00018 0.00025 1.92116 A9 1.58667 -0.00001 -0.00021 0.00010 -0.00011 1.58656 A10 2.12097 -0.00005 -0.00032 -0.00043 -0.00076 2.12021 A11 1.91846 0.00001 0.00022 0.00007 0.00029 1.91875 A12 1.93230 0.00002 0.00030 0.00011 0.00041 1.93270 A13 1.62857 -0.00001 -0.00002 -0.00007 -0.00009 1.62848 A14 1.47862 0.00003 0.00045 -0.00014 0.00032 1.47893 D1 1.95364 0.00001 0.00011 0.00010 0.00022 1.95385 D2 -1.95359 -0.00001 -0.00016 -0.00014 -0.00029 -1.95388 D3 0.00012 0.00000 -0.00001 -0.00001 -0.00002 0.00011 D4 -0.00012 0.00000 0.00001 0.00001 0.00002 -0.00010 D5 -1.94449 -0.00001 0.00012 -0.00018 -0.00006 -1.94455 D6 1.94467 0.00002 -0.00006 0.00023 0.00016 1.94483 D7 1.94643 0.00002 0.00016 0.00014 0.00030 1.94673 D8 -1.96328 -0.00002 -0.00024 -0.00018 -0.00042 -1.96369 D9 -0.00012 0.00000 0.00001 0.00001 0.00002 -0.00011 D10 0.00012 0.00000 -0.00001 -0.00001 -0.00002 0.00010 D11 -1.93889 -0.00002 0.00005 -0.00021 -0.00015 -1.93904 D12 1.95289 0.00002 0.00003 0.00025 0.00027 1.95317 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001357 0.001800 YES RMS Displacement 0.000596 0.001200 YES Predicted change in Energy=-1.134244D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.3011 -DE/DX = 0.0 ! ! R2 R(1,4) 2.0928 -DE/DX = 0.0 ! ! R3 R(1,5) 2.0929 -DE/DX = 0.0 ! ! R4 R(1,8) 2.482 -DE/DX = 0.0 ! ! R5 R(2,3) 2.3025 -DE/DX = 0.0001 ! ! R6 R(2,6) 2.0942 -DE/DX = 0.0 ! ! R7 R(2,7) 2.2756 -DE/DX = 0.0 ! ! R8 R(2,8) 2.4868 -DE/DX = 0.0 ! ! A1 A(3,1,4) 109.6347 -DE/DX = 0.0 ! ! A2 A(3,1,5) 109.6551 -DE/DX = 0.0 ! ! A3 A(3,1,8) 91.0618 -DE/DX = 0.0 ! ! A4 A(4,1,5) 121.7646 -DE/DX = 0.0 ! ! A5 A(4,1,8) 110.2088 -DE/DX = 0.0 ! ! A6 A(5,1,8) 110.2165 -DE/DX = 0.0 ! ! A7 A(3,2,6) 109.4484 -DE/DX = 0.0 ! ! A8 A(3,2,7) 110.0604 -DE/DX = 0.0 ! ! A9 A(3,2,8) 90.9095 -DE/DX = 0.0 ! ! A10 A(6,2,7) 121.5227 -DE/DX = -0.0001 ! ! A11 A(6,2,8) 109.9199 -DE/DX = 0.0 ! ! A12 A(7,2,8) 110.7125 -DE/DX = 0.0 ! ! A13 A(1,3,2) 93.3101 -DE/DX = 0.0 ! ! A14 A(1,8,2) 84.7186 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) 111.9353 -DE/DX = 0.0 ! ! D2 D(5,1,3,2) -111.9327 -DE/DX = 0.0 ! ! D3 D(8,1,3,2) 0.0071 -DE/DX = 0.0 ! ! D4 D(3,1,8,2) -0.0066 -DE/DX = 0.0 ! ! D5 D(4,1,8,2) -111.4111 -DE/DX = 0.0 ! ! D6 D(5,1,8,2) 111.4211 -DE/DX = 0.0 ! ! D7 D(6,2,3,1) 111.522 -DE/DX = 0.0 ! ! D8 D(7,2,3,1) -112.4874 -DE/DX = 0.0 ! ! D9 D(8,2,3,1) -0.0071 -DE/DX = 0.0 ! ! D10 D(3,2,8,1) 0.0066 -DE/DX = 0.0 ! ! D11 D(6,2,8,1) -111.0901 -DE/DX = 0.0 ! ! D12 D(7,2,8,1) 111.8925 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.558461 0.558196 -0.004752 2 13 0 -1.808147 2.926242 0.000152 3 17 0 -1.741718 0.624731 0.000218 4 17 0 1.244074 -0.198008 1.822296 5 17 0 1.236896 -0.198212 -1.834481 6 17 0 -2.556388 3.602179 -1.835361 7 35 0 -2.643629 3.683072 1.976932 8 35 0 0.676190 3.037436 -0.004924 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.347910 0.000000 3 Cl 2.301147 2.302469 0.000000 4 Cl 2.092848 4.732568 3.593303 0.000000 5 Cl 2.092924 4.732903 3.593814 3.656783 0.000000 6 Cl 4.724325 2.094245 3.591411 6.501030 5.369541 7 Br 4.893394 2.275628 3.751572 5.495538 6.682043 8 Br 2.482034 2.486829 3.415765 3.758900 3.759134 6 7 8 6 Cl 0.000000 7 Br 3.814149 0.000000 8 Br 3.757525 3.919923 0.000000 Stoichiometry Al2Br2Cl4 Framework group C1[X(Al2Br2Cl4)] Deg. of freedom 18 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.985404 -0.238644 -0.241862 2 13 0 -1.274557 0.522142 -0.193306 3 17 0 0.312576 0.054795 -1.794543 4 17 0 2.560834 -2.250390 -0.199775 5 17 0 3.387756 1.304998 -0.417678 6 17 0 -1.838651 2.533866 -0.336923 7 35 0 -2.821741 -1.144897 -0.117914 8 35 0 0.409634 0.241438 1.614738 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5548984 0.2692467 0.2382176 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.59196-101.53750-101.53707-101.53701 -56.16136 Alpha occ. eigenvalues -- -56.16104 -9.52765 -9.47127 -9.47084 -9.47079 Alpha occ. eigenvalues -- -7.28577 -7.28468 -7.28131 -7.23091 -7.23047 Alpha occ. eigenvalues -- -7.23042 -7.22621 -7.22601 -7.22579 -7.22574 Alpha occ. eigenvalues -- -7.22559 -7.22554 -4.25039 -4.24902 -2.80432 Alpha occ. eigenvalues -- -2.80357 -2.80320 -2.80230 -2.80173 -2.80026 Alpha occ. eigenvalues -- -0.90109 -0.84316 -0.83839 -0.83123 -0.82854 Alpha occ. eigenvalues -- -0.77972 -0.50594 -0.49658 -0.44596 -0.43212 Alpha occ. eigenvalues -- -0.42674 -0.40574 -0.39827 -0.39196 -0.38526 Alpha occ. eigenvalues -- -0.36602 -0.35885 -0.35621 -0.35052 -0.34868 Alpha occ. eigenvalues -- -0.34404 -0.33881 -0.32219 -0.31884 Alpha virt. eigenvalues -- -0.06705 -0.05426 -0.03097 0.01308 0.01842 Alpha virt. eigenvalues -- 0.02909 0.02980 0.04928 0.08648 0.11695 Alpha virt. eigenvalues -- 0.13433 0.14709 0.15642 0.17580 0.18227 Alpha virt. eigenvalues -- 0.20599 0.29661 0.32480 0.33238 0.33571 Alpha virt. eigenvalues -- 0.33703 0.34490 0.36734 0.39391 0.39701 Alpha virt. eigenvalues -- 0.43024 0.43555 0.44025 0.46703 0.47130 Alpha virt. eigenvalues -- 0.49451 0.50942 0.51700 0.53548 0.53898 Alpha virt. eigenvalues -- 0.56057 0.57063 0.58867 0.59651 0.60954 Alpha virt. eigenvalues -- 0.61456 0.62799 0.64021 0.64568 0.65284 Alpha virt. eigenvalues -- 0.66671 0.68801 0.74480 0.81034 0.82834 Alpha virt. eigenvalues -- 0.83897 0.85055 0.85179 0.85417 0.85527 Alpha virt. eigenvalues -- 0.85965 0.87232 0.91803 0.92486 0.93953 Alpha virt. eigenvalues -- 0.96252 0.97552 1.00928 1.05265 1.09494 Alpha virt. eigenvalues -- 1.23108 1.24796 1.27597 19.27207 19.58456 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.287595 -0.041182 0.196512 0.417761 0.418383 -0.004826 2 Al -0.041182 11.308518 0.191647 -0.004019 -0.004089 0.413515 3 Cl 0.196512 0.191647 16.896487 -0.018475 -0.018362 -0.018505 4 Cl 0.417761 -0.004019 -0.018475 16.822839 -0.017277 -0.000002 5 Cl 0.418383 -0.004089 -0.018362 -0.017277 16.823048 0.000043 6 Cl -0.004826 0.413515 -0.018505 -0.000002 0.000043 16.829365 7 Br -0.002374 0.443717 -0.018387 0.000021 -0.000002 -0.017177 8 Br 0.220422 0.216684 -0.048835 -0.017891 -0.017802 -0.017844 7 8 1 Al -0.002374 0.220422 2 Al 0.443717 0.216684 3 Cl -0.018387 -0.048835 4 Cl 0.000021 -0.017891 5 Cl -0.000002 -0.017802 6 Cl -0.017177 -0.017844 7 Br 6.761985 -0.017980 8 Br -0.017980 6.802810 Mulliken charges: 1 1 Al 0.507710 2 Al 0.475209 3 Cl -0.162083 4 Cl -0.182958 5 Cl -0.183943 6 Cl -0.184568 7 Br -0.149803 8 Br -0.119565 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.507710 2 Al 0.475209 3 Cl -0.162083 4 Cl -0.182958 5 Cl -0.183943 6 Cl -0.184568 7 Br -0.149803 8 Br -0.119565 Electronic spatial extent (au): = 3151.7496 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1133 Y= 0.0664 Z= -0.0455 Tot= 0.1390 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.2127 YY= -114.3312 ZZ= -103.5565 XY= 0.2036 XZ= 0.3067 YZ= 0.5631 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8459 YY= -2.9644 ZZ= 7.8103 XY= 0.2036 XZ= 0.3067 YZ= 0.5631 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -90.3583 YYY= -34.6389 ZZZ= 48.6234 XYY= -30.2148 XXY= -11.2669 XXZ= 21.1875 XZZ= -26.3886 YZZ= -10.2284 YYZ= 19.2190 XYZ= -0.1751 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3049.6783 YYYY= -1301.0734 ZZZZ= -635.6377 XXXY= 117.4743 XXXZ= 41.7523 YYYX= 138.7838 YYYZ= 17.5330 ZZZX= 32.4269 ZZZY= 18.7295 XXYY= -733.7482 XXZZ= -583.1904 YYZZ= -327.4541 XXYZ= 8.2161 YYXZ= 10.7647 ZZXY= 33.8447 N-N= 7.908873231349D+02 E-N=-7.165830720574D+03 KE= 2.329888256333D+03 1|1| IMPERIAL COLLEGE-CHWS-284|FOpt|RB3LYP|Gen|Al2Br2Cl4|LMF12|20-Oct- 2014|0||# opt b3lyp/gen geom=connectivity gfinput pseudo=read||Al2Cl2B r2 Second Isomer Optimisation||0,1|Al,0.5584612027,0.5581957897,-0.004 7522409|Al,-1.8081465954,2.9262421981,0.0001515294|Cl,-1.7417182328,0. 624731201,0.0002175768|Cl,1.2440744426,-0.1980078763,1.8222956652|Cl,1 .2368961712,-0.1982116373,-1.8344806294|Cl,-2.5563883422,3.6021788262, -1.8353613202|Br,-2.6436291638,3.6830721374,1.9769315165|Br,0.67618956 79,3.0374364811,-0.0049244375||Version=EM64W-G09RevD.01|State=1-A|HF=- 2352.4110993|RMSD=9.388e-009|RMSF=3.334e-005|Dipole=0.0158403,-0.03744 49,-0.036594|Quadrupole=1.1006977,1.1349831,-2.2356808,4.7165718,0.136 6959,-0.1201858|PG=C01 [X(Al2Br2Cl4)]||@ THE WORLD OF CHEMICAL REACTIONS IS LIKE A STAGE, ON WHICH SCENE AFTER SCENE IS CEASELESSLY PLAYED. THE ACTORS ON IT ARE THE ELEMENTS. -- CLEMENS WINKLER BER. 30,13(1897) (DISCOVERER OF GERMANIUM, FEB 6, 1886) Job cpu time: 0 days 0 hours 4 minutes 23.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 20 13:10:46 2014.