Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4116. 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=\\icnas3.cc.ic.ac.uk\hc1312\Desktop\project\Isomer_2\AL2BR2CL4_ISO2_OPT1.ch k Default route: MaxDisk=10GB ----------------------------------------------------- # opt b3lyp/gen geom=connectivity pseudo=read gfinput ----------------------------------------------------- 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; ------------------- AL2BR2CL4 ISO2 OPT1 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -0.57143 0.64286 0. Al 0.97176 2.18605 0. Cl -0.57147 2.18604 -0.00027 Cl -1.48491 -0.27124 1.82964 Cl -1.48557 -0.27153 -1.82916 Cl 1.88539 3.1005 1.82939 Br 0.97182 0.64286 0. Br 1.94696 3.16087 -1.95213 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(1,7) 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) 1.5432 estimate D2E/DX2 ! ! R8 R(2,8) 2.39 estimate D2E/DX2 ! ! A1 A(3,1,4) 114.0925 estimate D2E/DX2 ! ! A2 A(3,1,5) 114.0826 estimate D2E/DX2 ! ! A3 A(3,1,7) 90.0016 estimate D2E/DX2 ! ! A4 A(4,1,5) 109.5109 estimate D2E/DX2 ! ! A5 A(4,1,7) 114.0671 estimate D2E/DX2 ! ! A6 A(5,1,7) 114.0856 estimate D2E/DX2 ! ! A7 A(3,2,6) 114.0802 estimate D2E/DX2 ! ! A8 A(3,2,7) 90.0022 estimate D2E/DX2 ! ! A9 A(3,2,8) 114.0724 estimate D2E/DX2 ! ! A10 A(6,2,7) 114.093 estimate D2E/DX2 ! ! A11 A(6,2,8) 109.5196 estimate D2E/DX2 ! ! A12 A(7,2,8) 114.0706 estimate D2E/DX2 ! ! A13 A(1,3,2) 89.9985 estimate D2E/DX2 ! ! A14 A(1,7,2) 89.9977 estimate D2E/DX2 ! ! D1 D(4,1,3,2) 116.5243 estimate D2E/DX2 ! ! D2 D(5,1,3,2) -116.5628 estimate D2E/DX2 ! ! D3 D(7,1,3,2) -0.01 estimate D2E/DX2 ! ! D4 D(3,1,7,2) 0.01 estimate D2E/DX2 ! ! D5 D(4,1,7,2) -116.547 estimate D2E/DX2 ! ! D6 D(5,1,7,2) 116.5601 estimate D2E/DX2 ! ! D7 D(6,2,3,1) -116.5508 estimate D2E/DX2 ! ! D8 D(7,2,3,1) 0.01 estimate D2E/DX2 ! ! D9 D(8,2,3,1) 116.544 estimate D2E/DX2 ! ! D10 D(3,2,7,1) -0.01 estimate D2E/DX2 ! ! D11 D(6,2,7,1) 116.5393 estimate D2E/DX2 ! ! D12 D(8,2,7,1) -116.5456 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 -0.571429 0.642857 0.000000 2 13 0 0.971757 2.186047 0.000000 3 17 0 -0.571472 2.186044 -0.000270 4 17 0 -1.484914 -0.271242 1.829636 5 17 0 -1.485574 -0.271529 -1.829163 6 17 0 1.885388 3.100495 1.829389 7 35 0 0.971818 0.642857 0.000000 8 35 0 1.946955 3.160875 -1.952127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.182397 0.000000 3 Cl 1.543187 1.543229 0.000000 4 Cl 2.240000 3.926967 3.197059 0.000000 5 Cl 2.240000 3.927339 3.196888 3.658799 0.000000 6 Cl 3.927162 2.240000 3.196879 4.767341 6.009903 7 Br 1.543247 1.543190 2.182469 3.196667 3.196985 8 Br 4.061215 2.390000 3.332044 6.152957 4.855798 6 7 8 6 Cl 0.000000 7 Br 3.197070 0.000000 8 Br 3.782499 3.331982 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 -1.371179 -0.218204 -0.135855 2 13 0 0.699907 0.469593 -0.115931 3 17 0 -0.320784 0.112482 -1.216939 4 17 0 -3.173899 1.110787 -0.175638 5 17 0 -2.022020 -2.361501 -0.119079 6 17 0 1.350379 2.612999 -0.133121 7 35 0 -0.350393 0.138654 0.965172 8 35 0 2.623366 -0.948343 -0.072759 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7375861 0.3864329 0.2911700 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 930.2375759364 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 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) = -2350.78185785 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 -- -101.62395-101.52297-101.52268-101.52245 -56.15864 Alpha occ. eigenvalues -- -56.15613 -9.61434 -9.45503 -9.45474 -9.45452 Alpha occ. eigenvalues -- -7.36761 -7.36752 -7.36120 -7.21467 -7.21438 Alpha occ. eigenvalues -- -7.21415 -7.21015 -7.21007 -7.20986 -7.20979 Alpha occ. eigenvalues -- -7.20965 -7.20957 -4.33243 -4.33104 -2.89634 Alpha occ. eigenvalues -- -2.89080 -2.88517 -2.88080 -2.86265 -2.86179 Alpha occ. eigenvalues -- -1.19636 -1.00060 -0.82180 -0.81490 -0.81080 Alpha occ. eigenvalues -- -0.76638 -0.66721 -0.66398 -0.64841 -0.59574 Alpha occ. eigenvalues -- -0.50954 -0.43305 -0.42238 -0.39269 -0.38452 Alpha occ. eigenvalues -- -0.35745 -0.34654 -0.34159 -0.33501 -0.33335 Alpha occ. eigenvalues -- -0.32929 -0.32139 -0.31014 -0.30518 Alpha virt. eigenvalues -- -0.05857 -0.00547 -0.00111 0.01079 0.01916 Alpha virt. eigenvalues -- 0.03113 0.04855 0.04998 0.07319 0.08078 Alpha virt. eigenvalues -- 0.11031 0.13912 0.14832 0.18002 0.18339 Alpha virt. eigenvalues -- 0.20009 0.24397 0.25165 0.26414 0.28594 Alpha virt. eigenvalues -- 0.29631 0.31619 0.36332 0.36710 0.39712 Alpha virt. eigenvalues -- 0.40696 0.42213 0.43971 0.45409 0.47632 Alpha virt. eigenvalues -- 0.51689 0.52426 0.53171 0.54318 0.56669 Alpha virt. eigenvalues -- 0.58246 0.60169 0.60379 0.61172 0.63759 Alpha virt. eigenvalues -- 0.66226 0.67345 0.68185 0.69133 0.80042 Alpha virt. eigenvalues -- 0.81560 0.82994 0.86385 0.86927 0.87012 Alpha virt. eigenvalues -- 0.87463 0.87679 0.87980 0.89548 0.91558 Alpha virt. eigenvalues -- 0.92957 0.93348 0.94839 1.00265 1.02470 Alpha virt. eigenvalues -- 1.04054 1.08929 1.12100 1.20599 1.23995 Alpha virt. eigenvalues -- 1.41929 1.50493 1.62180 19.38206 20.43237 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 12.845804 -0.687392 0.329264 0.391727 0.387437 -0.017663 2 Al -0.687392 12.915288 0.301277 -0.016339 -0.013258 0.386536 3 Cl 0.329264 0.301277 15.914825 -0.025452 -0.025107 -0.025562 4 Cl 0.391727 -0.016339 -0.025452 16.964097 -0.021375 -0.000068 5 Cl 0.387437 -0.013258 -0.025107 -0.021375 16.963374 -0.000068 6 Cl -0.017663 0.386536 -0.025562 -0.000068 -0.000068 16.970025 7 Br 0.378509 0.382529 -0.294338 -0.033848 -0.032784 -0.032721 8 Br -0.012835 0.436598 -0.023811 -0.000067 -0.000135 -0.022164 7 8 1 Al 0.378509 -0.012835 2 Al 0.382529 0.436598 3 Cl -0.294338 -0.023811 4 Cl -0.033848 -0.000067 5 Cl -0.032784 -0.000135 6 Cl -0.032721 -0.022164 7 Br 5.214697 -0.033312 8 Br -0.033312 6.860734 Mulliken charges: 1 1 Al -0.614853 2 Al -0.705239 3 Cl 0.848903 4 Cl -0.258676 5 Cl -0.258083 6 Cl -0.258314 7 Br 1.451269 8 Br -0.205008 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al -0.614853 2 Al -0.705239 3 Cl 0.848903 4 Cl -0.258676 5 Cl -0.258083 6 Cl -0.258314 7 Br 1.451269 8 Br -0.205008 Electronic spatial extent (au): = 2496.0021 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0922 Y= 0.0397 Z= 0.0426 Tot= 0.1090 Quadrupole moment (field-independent basis, Debye-Ang): XX= -125.5618 YY= -117.6034 ZZ= -94.9995 XY= -2.7095 XZ= -0.3559 YZ= 0.2234 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.8402 YY= -4.8818 ZZ= 17.7220 XY= -2.7095 XZ= -0.3559 YZ= 0.2234 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 95.0761 YYY= -31.9884 ZZZ= 27.9796 XYY= 28.8393 XXY= -9.7593 XXZ= 14.0909 XZZ= 21.9133 YZZ= -7.8725 YYZ= 13.0249 XYZ= 0.1218 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2380.4338 YYYY= -1355.9812 ZZZZ= -295.2065 XXXY= -86.9880 XXXZ= -23.3906 YYYX= -124.8894 YYYZ= 8.0450 ZZZX= -17.3204 ZZZY= 6.8967 XXYY= -627.8281 XXZZ= -420.4087 YYZZ= -270.5831 XXYZ= 2.9985 YYXZ= -6.9023 ZZXY= -28.9993 N-N= 9.302375759364D+02 E-N=-7.444044827226D+03 KE= 2.336907278957D+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 -1.004088585 -0.722108305 0.000540991 2 13 0.717837105 1.000305921 0.007329389 3 17 -0.836613327 0.835499515 0.000267621 4 17 0.009595475 0.012427512 -0.020744458 5 17 0.009779170 0.012579712 0.020855666 6 17 -0.012543328 -0.009797966 -0.020401837 7 35 1.123241078 -1.124405758 0.000647945 8 35 -0.007207588 -0.004500631 0.011504684 ------------------------------------------------------------------- Cartesian Forces: Max 1.124405758 RMS 0.538971659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.029023806 RMS 0.317301290 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 0.18762 Eigenvalues --- 0.19465 0.19724 0.20233 0.25000 1.16679 Eigenvalues --- 1.20884 2.55649 2.61278 RFO step: Lambda=-1.18707637D+00 EMin= 8.88201649D-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)= 0.04655974 RMS(Int)= 0.00087835 Iteration 2 RMS(Cart)= 0.00120164 RMS(Int)= 0.00050549 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00050549 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91620 0.79247 0.00000 0.09024 0.08963 3.00583 R2 4.23299 -0.02593 0.00000 -0.00868 -0.00868 4.22431 R3 4.23299 -0.02616 0.00000 -0.00876 -0.00876 4.22423 R4 2.91631 1.02807 0.00000 0.18437 0.18497 3.10128 R5 2.91628 0.79327 0.00000 0.09037 0.08975 3.00603 R6 4.23299 -0.02578 0.00000 -0.00863 -0.00863 4.22436 R7 2.91621 1.02902 0.00000 0.18454 0.18514 3.10134 R8 4.51645 -0.01417 0.00000 -0.00505 -0.00505 4.51140 A1 1.99129 -0.02355 0.00000 -0.00741 -0.00742 1.98387 A2 1.99112 -0.02338 0.00000 -0.00736 -0.00737 1.98374 A3 1.57082 0.08593 0.00000 0.02730 0.02728 1.59811 A4 1.91132 0.00391 0.00000 0.00083 0.00077 1.91210 A5 1.99085 -0.01746 0.00000 -0.00536 -0.00536 1.98549 A6 1.99117 -0.01737 0.00000 -0.00534 -0.00533 1.98584 A7 1.99107 -0.02387 0.00000 -0.00754 -0.00755 1.98352 A8 1.57083 0.08533 0.00000 0.02720 0.02719 1.59802 A9 1.99094 -0.02253 0.00000 -0.00709 -0.00712 1.98382 A10 1.99130 -0.01796 0.00000 -0.00556 -0.00555 1.98575 A11 1.91148 0.00353 0.00000 0.00071 0.00065 1.91213 A12 1.99091 -0.01639 0.00000 -0.00503 -0.00503 1.98588 A13 1.57077 -0.00483 0.00000 0.00503 0.00315 1.57392 A14 1.57076 -0.16644 0.00000 -0.05954 -0.05762 1.51314 D1 2.03373 0.01844 0.00000 0.00608 0.00604 2.03977 D2 -2.03440 -0.01803 0.00000 -0.00595 -0.00590 -2.04030 D3 -0.00017 0.00027 0.00000 0.00009 0.00009 -0.00009 D4 0.00017 -0.00028 0.00000 -0.00009 -0.00009 0.00008 D5 -2.03413 -0.01297 0.00000 -0.00425 -0.00423 -2.03836 D6 2.03436 0.01264 0.00000 0.00414 0.00412 2.03848 D7 -2.03420 -0.01750 0.00000 -0.00578 -0.00574 -2.03993 D8 0.00017 -0.00027 0.00000 -0.00009 -0.00009 0.00009 D9 2.03408 0.01900 0.00000 0.00629 0.00624 2.04032 D10 -0.00017 0.00028 0.00000 0.00009 0.00009 -0.00008 D11 2.03399 0.01224 0.00000 0.00402 0.00400 2.03800 D12 -2.03410 -0.01349 0.00000 -0.00444 -0.00443 -2.03853 Item Value Threshold Converged? Maximum Force 1.029024 0.000450 NO RMS Force 0.317301 0.000300 NO Maximum Displacement 0.140660 0.001800 NO RMS Displacement 0.046005 0.001200 NO Predicted change in Energy=-4.705269D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.594794 0.616043 0.000284 2 13 0 0.998647 2.208910 -0.000117 3 17 0 -0.592075 2.206657 -0.000501 4 17 0 -1.522131 -0.278816 1.826843 5 17 0 -1.522247 -0.280349 -1.825414 6 17 0 1.893539 3.136889 1.826132 7 35 0 1.045643 0.568423 0.000565 8 35 0 1.955950 3.198648 -1.950328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.253061 0.000000 3 Cl 1.590617 1.590724 0.000000 4 Cl 2.235407 3.985083 3.222074 0.000000 5 Cl 2.235366 3.985352 3.221914 3.652258 0.000000 6 Cl 3.984996 2.235433 3.221831 4.830511 6.056311 7 Br 1.641129 1.641161 2.316448 3.262908 3.263231 8 Br 4.120805 2.387328 3.358319 6.201356 4.921065 6 7 8 6 Cl 0.000000 7 Br 3.263226 0.000000 8 Br 3.777481 3.398930 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 -1.410558 -0.212845 -0.146877 2 13 0 0.736653 0.469147 -0.121240 3 17 0 -0.317801 0.109806 -1.256760 4 17 0 -3.190782 1.137089 -0.221180 5 17 0 -2.086725 -2.343492 -0.146371 6 17 0 1.412759 2.599390 -0.167112 7 35 0 -0.357362 0.147482 1.059044 8 35 0 2.639193 -0.972608 -0.089338 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7162769 0.3721064 0.2860992 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 914.5274862133 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 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: "\\icnas3.cc.ic.ac.uk\hc1312\Desktop\project\Isomer_2\AL2BR2CL4_ISO2_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.001008 0.000475 0.005825 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) = -2351.24439492 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 -0.712883621 -0.584881386 0.000531837 2 13 0.580949088 0.708593909 0.006921399 3 17 -0.667362580 0.666688700 0.000036896 4 17 0.010285594 0.011802155 -0.020313374 5 17 0.010433830 0.011929690 0.020388372 6 17 -0.011884901 -0.010430729 -0.019949618 7 35 0.797316589 -0.798483111 0.001020731 8 35 -0.006854000 -0.005219228 0.011363756 ------------------------------------------------------------------- Cartesian Forces: Max 0.798483111 RMS 0.400793865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.730453370 RMS 0.235179795 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)= 0.05570226 RMS(Int)= 0.03930242 Iteration 2 RMS(Cart)= 0.03879981 RMS(Int)= 0.00273734 Iteration 3 RMS(Cart)= 0.00068019 RMS(Int)= 0.00271138 Iteration 4 RMS(Cart)= 0.00000071 RMS(Int)= 0.00271138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.00583 0.63079 0.17926 0.00000 0.17626 3.18209 R2 4.22431 -0.02559 -0.01736 0.00000 -0.01736 4.20695 R3 4.22423 -0.02577 -0.01751 0.00000 -0.01751 4.20671 R4 3.10128 0.72975 0.36994 0.00000 0.37268 3.47397 R5 3.00603 0.63145 0.17950 0.00000 0.17651 3.18254 R6 4.22436 -0.02539 -0.01726 0.00000 -0.01726 4.20709 R7 3.10134 0.73045 0.37028 0.00000 0.37302 3.47437 R8 4.51140 -0.01419 -0.01010 0.00000 -0.01010 4.50130 A1 1.98387 -0.01588 -0.01485 0.00000 -0.01491 1.96896 A2 1.98374 -0.01569 -0.01475 0.00000 -0.01481 1.96894 A3 1.59811 0.05567 0.05457 0.00000 0.05424 1.65234 A4 1.91210 0.00359 0.00154 0.00000 0.00116 1.91326 A5 1.98549 -0.01165 -0.01071 0.00000 -0.01063 1.97486 A6 1.98584 -0.01153 -0.01066 0.00000 -0.01056 1.97528 A7 1.98352 -0.01618 -0.01511 0.00000 -0.01515 1.96837 A8 1.59802 0.05522 0.05437 0.00000 0.05405 1.65207 A9 1.98382 -0.01494 -0.01423 0.00000 -0.01432 1.96950 A10 1.98575 -0.01209 -0.01109 0.00000 -0.01100 1.97476 A11 1.91213 0.00321 0.00130 0.00000 0.00092 1.91305 A12 1.98588 -0.01066 -0.01006 0.00000 -0.00998 1.97590 A13 1.57392 -0.03237 0.00630 0.00000 -0.00375 1.57017 A14 1.51314 -0.07852 -0.11524 0.00000 -0.10453 1.40861 D1 2.03977 0.01133 0.01207 0.00000 0.01176 2.05153 D2 -2.04030 -0.01096 -0.01179 0.00000 -0.01146 -2.05176 D3 -0.00009 0.00027 0.00018 0.00000 0.00020 0.00011 D4 0.00008 -0.00027 -0.00018 0.00000 -0.00019 -0.00010 D5 -2.03836 -0.00773 -0.00846 0.00000 -0.00832 -2.04669 D6 2.03848 0.00747 0.00824 0.00000 0.00810 2.04658 D7 -2.03993 -0.01051 -0.01147 0.00000 -0.01115 -2.05108 D8 0.00009 -0.00027 -0.00018 0.00000 -0.00020 -0.00011 D9 2.04032 0.01190 0.01249 0.00000 0.01217 2.05249 D10 -0.00008 0.00027 0.00018 0.00000 0.00019 0.00010 D11 2.03800 0.00708 0.00800 0.00000 0.00785 2.04585 D12 -2.03853 -0.00830 -0.00886 0.00000 -0.00874 -2.04727 Item Value Threshold Converged? Maximum Force 0.730453 0.000450 NO RMS Force 0.235180 0.000300 NO Maximum Displacement 0.281161 0.001800 NO RMS Displacement 0.088744 0.001200 NO Predicted change in Energy=-4.924160D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.639069 0.569571 0.000844 2 13 0 1.045230 2.252234 -0.000351 3 17 0 -0.638898 2.253459 -0.000928 4 17 0 -1.588711 -0.291580 1.820915 5 17 0 -1.587851 -0.295315 -1.817753 6 17 0 1.907291 3.201905 1.819369 7 35 0 1.193149 0.419639 0.001834 8 35 0 1.971390 3.266491 -1.946464 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.380802 0.000000 3 Cl 1.683889 1.684128 0.000000 4 Cl 2.226220 4.089700 3.270853 0.000000 5 Cl 2.226097 4.089752 3.270720 3.638670 0.000000 6 Cl 4.089030 2.226299 3.270491 4.942314 6.138014 7 Br 1.838343 1.838556 2.592161 3.399064 3.399414 8 Br 4.228461 2.381984 3.409537 6.287077 5.036985 6 7 8 6 Cl 0.000000 7 Br 3.399182 0.000000 8 Br 3.766932 3.536395 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 -1.480931 -0.205319 -0.172842 2 13 0 0.802489 0.467635 -0.136163 3 17 0 -0.311015 0.099736 -1.344900 4 17 0 -3.221685 1.175539 -0.310912 5 17 0 -2.195497 -2.313499 -0.194841 6 17 0 1.518224 2.573408 -0.235421 7 35 0 -0.372802 0.168210 1.245619 8 35 0 2.669638 -1.011302 -0.117610 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6726309 0.3461956 0.2773604 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 886.9069532912 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 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: "\\icnas3.cc.ic.ac.uk\hc1312\Desktop\project\Isomer_2\AL2BR2CL4_ISO2_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 0.002934 0.001148 0.009233 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) = -2351.82210797 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 -0.354440943 -0.400261009 0.000540154 2 13 0.396675709 0.349813074 0.006440501 3 17 -0.427101276 0.426841999 -0.000115860 4 17 0.011465145 0.011103428 -0.019458989 5 17 0.011538489 0.011195278 0.019477291 6 17 -0.011141351 -0.011505910 -0.019088140 7 35 0.379633270 -0.380667980 0.001080331 8 35 -0.006629042 -0.006518879 0.011124711 ------------------------------------------------------------------- Cartesian Forces: Max 0.427101276 RMS 0.225586498 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.408508725 RMS 0.131167879 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)= 0.06094091 RMS(Int)= 0.10390877 Iteration 2 RMS(Cart)= 0.05281109 RMS(Int)= 0.04834987 Iteration 3 RMS(Cart)= 0.04409079 RMS(Int)= 0.00641393 Iteration 4 RMS(Cart)= 0.00058185 RMS(Int)= 0.00640629 Iteration 5 RMS(Cart)= 0.00000080 RMS(Int)= 0.00640629 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.18209 0.40801 0.29668 0.00000 0.29067 3.47276 R2 4.20695 -0.02509 -0.02922 0.00000 -0.02922 4.17773 R3 4.20671 -0.02518 -0.02948 0.00000 -0.02948 4.17723 R4 3.47397 0.35133 0.62729 0.00000 0.63236 4.10633 R5 3.18254 0.40851 0.29710 0.00000 0.29110 3.47364 R6 4.20709 -0.02483 -0.02905 0.00000 -0.02905 4.17804 R7 3.47437 0.35186 0.62787 0.00000 0.63295 4.10732 R8 4.50130 -0.01444 -0.01700 0.00000 -0.01700 4.48430 A1 1.96896 -0.00532 -0.02509 0.00000 -0.02514 1.94382 A2 1.96894 -0.00510 -0.02492 0.00000 -0.02497 1.94397 A3 1.65234 0.01379 0.09129 0.00000 0.08983 1.74217 A4 1.91326 0.00403 0.00195 0.00000 0.00083 1.91408 A5 1.97486 -0.00366 -0.01789 0.00000 -0.01754 1.95732 A6 1.97528 -0.00349 -0.01778 0.00000 -0.01741 1.95787 A7 1.96837 -0.00560 -0.02549 0.00000 -0.02548 1.94290 A8 1.65207 0.01349 0.09097 0.00000 0.08952 1.74158 A9 1.96950 -0.00448 -0.02410 0.00000 -0.02422 1.94528 A10 1.97476 -0.00398 -0.01851 0.00000 -0.01812 1.95663 A11 1.91305 0.00364 0.00155 0.00000 0.00043 1.91349 A12 1.97590 -0.00276 -0.01680 0.00000 -0.01650 1.95940 A13 1.57017 -0.03962 -0.00632 0.00000 -0.02991 1.54026 A14 1.40861 0.01234 -0.17594 0.00000 -0.14943 1.25917 D1 2.05153 0.00161 0.01979 0.00000 0.01878 2.07030 D2 -2.05176 -0.00134 -0.01929 0.00000 -0.01826 -2.07002 D3 0.00011 0.00027 0.00033 0.00000 0.00038 0.00049 D4 -0.00010 -0.00025 -0.00031 0.00000 -0.00033 -0.00043 D5 -2.04669 -0.00031 -0.01401 0.00000 -0.01356 -2.06024 D6 2.04658 0.00011 0.01364 0.00000 0.01319 2.05977 D7 -2.05108 -0.00100 -0.01876 0.00000 -0.01773 -2.06881 D8 -0.00011 -0.00027 -0.00033 0.00000 -0.00038 -0.00049 D9 2.05249 0.00220 0.02049 0.00000 0.01950 2.07200 D10 0.00010 0.00025 0.00031 0.00000 0.00033 0.00043 D11 2.04585 -0.00027 0.01321 0.00000 0.01272 2.05856 D12 -2.04727 -0.00088 -0.01471 0.00000 -0.01432 -2.06160 Item Value Threshold Converged? Maximum Force 0.408509 0.000450 NO RMS Force 0.131168 0.000300 NO Maximum Displacement 0.471529 0.001800 NO RMS Displacement 0.142182 0.001200 NO Predicted change in Energy=-1.564909D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.705915 0.509550 0.001744 2 13 0 1.105325 2.317628 -0.000761 3 17 0 -0.732611 2.347059 -0.001576 4 17 0 -1.680967 -0.307117 1.809998 5 17 0 -1.678775 -0.313821 -1.804330 6 17 0 1.924054 3.291736 1.807272 7 35 0 1.440385 0.170117 0.004288 8 35 0 1.991035 3.361254 -1.939171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.559247 0.000000 3 Cl 1.837706 1.838172 0.000000 4 Cl 2.210758 4.234566 3.350496 0.000000 5 Cl 2.210497 4.234217 3.350437 3.614335 0.000000 6 Cl 4.232875 2.210924 3.349957 5.093910 6.246925 7 Br 2.172976 2.173498 3.075877 3.637468 3.637918 8 Br 4.378689 2.372988 3.493010 6.402875 5.195369 6 7 8 6 Cl 0.000000 7 Br 3.637195 0.000000 8 Br 3.747686 3.776720 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 -1.577163 -0.201459 -0.224942 2 13 0 0.894022 0.462095 -0.173092 3 17 0 -0.295712 0.061128 -1.515715 4 17 0 -3.264237 1.206726 -0.466291 5 17 0 -2.332501 -2.278748 -0.250055 6 17 0 1.653815 2.529634 -0.363309 7 35 0 -0.403755 0.223215 1.553988 8 35 0 2.716259 -1.057697 -0.145538 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5989882 0.3092864 0.2659704 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 849.1975196478 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= 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: "\\icnas3.cc.ic.ac.uk\hc1312\Desktop\project\Isomer_2\AL2BR2CL4_ISO2_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999890 0.009955 0.002686 0.010617 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) = -2352.22934338 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 -0.110318653 -0.227043446 0.000494719 2 13 0.223631918 0.106121201 0.005760066 3 17 -0.198213400 0.198148868 0.000020601 4 17 0.013339710 0.010680988 -0.018041521 5 17 0.013320610 0.010745447 0.018006789 6 17 -0.010681185 -0.013255946 -0.017702868 7 35 0.075820546 -0.076656040 0.000628068 8 35 -0.006899546 -0.008741072 0.010834145 ------------------------------------------------------------------- Cartesian Forces: Max 0.227043446 RMS 0.095149310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.200428785 RMS 0.053884790 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)= 0.06230839 RMS(Int)= 0.10587311 Iteration 2 RMS(Cart)= 0.04851891 RMS(Int)= 0.05217674 Iteration 3 RMS(Cart)= 0.04308203 RMS(Int)= 0.00602061 Iteration 4 RMS(Cart)= 0.00132065 RMS(Int)= 0.00576041 Iteration 5 RMS(Cart)= 0.00000777 RMS(Int)= 0.00576041 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00576041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.47276 0.20016 0.29105 0.00000 0.28648 3.75924 R2 4.17773 -0.02459 -0.02926 0.00000 -0.02926 4.14847 R3 4.17723 -0.02458 -0.02952 0.00000 -0.02952 4.14772 R4 4.10633 0.07954 0.63318 0.00000 0.63679 4.74312 R5 3.47364 0.20043 0.29147 0.00000 0.28691 3.76055 R6 4.17804 -0.02427 -0.02909 0.00000 -0.02909 4.14895 R7 4.10732 0.08023 0.63376 0.00000 0.63738 4.74470 R8 4.48430 -0.01527 -0.01702 0.00000 -0.01702 4.46728 A1 1.94382 0.00335 -0.02517 0.00000 -0.02522 1.91860 A2 1.94397 0.00357 -0.02500 0.00000 -0.02505 1.91892 A3 1.74217 -0.01943 0.08995 0.00000 0.08821 1.83038 A4 1.91408 0.00673 0.00083 0.00000 -0.00051 1.91357 A5 1.95732 0.00182 -0.01756 0.00000 -0.01718 1.94014 A6 1.95787 0.00208 -0.01743 0.00000 -0.01703 1.94084 A7 1.94290 0.00311 -0.02551 0.00000 -0.02549 1.91740 A8 1.74158 -0.01971 0.08963 0.00000 0.08790 1.82948 A9 1.94528 0.00415 -0.02425 0.00000 -0.02440 1.92089 A10 1.95663 0.00167 -0.01815 0.00000 -0.01771 1.93892 A11 1.91349 0.00632 0.00044 0.00000 -0.00089 1.91259 A12 1.95940 0.00263 -0.01652 0.00000 -0.01621 1.94319 A13 1.54026 -0.00945 -0.02995 0.00000 -0.05099 1.48926 A14 1.25917 0.04859 -0.14963 0.00000 -0.12511 1.13406 D1 2.07030 -0.00675 0.01880 0.00000 0.01761 2.08792 D2 -2.07002 0.00691 -0.01828 0.00000 -0.01707 -2.08709 D3 0.00049 0.00027 0.00038 0.00000 0.00042 0.00091 D4 -0.00043 -0.00025 -0.00033 0.00000 -0.00036 -0.00079 D5 -2.06024 0.00588 -0.01357 0.00000 -0.01309 -2.07333 D6 2.05977 -0.00603 0.01321 0.00000 0.01272 2.07250 D7 -2.06881 0.00715 -0.01776 0.00000 -0.01655 -2.08536 D8 -0.00049 -0.00027 -0.00038 0.00000 -0.00042 -0.00091 D9 2.07200 -0.00622 0.01953 0.00000 0.01837 2.09037 D10 0.00043 0.00025 0.00033 0.00000 0.00036 0.00079 D11 2.05856 -0.00634 0.01273 0.00000 0.01220 2.07076 D12 -2.06160 0.00532 -0.01434 0.00000 -0.01393 -2.07552 Item Value Threshold Converged? Maximum Force 0.200429 0.000450 NO RMS Force 0.053885 0.000300 NO Maximum Displacement 0.470438 0.001800 NO RMS Displacement 0.136742 0.001200 NO Predicted change in Energy=-3.139810D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.762654 0.468366 0.002559 2 13 0 1.146441 2.373082 -0.001179 3 17 0 -0.841826 2.456089 -0.002158 4 17 0 -1.753086 -0.315643 1.798001 5 17 0 -1.749868 -0.324562 -1.790248 6 17 0 1.933316 3.361608 1.794370 7 35 0 1.686917 -0.078828 0.007014 8 35 0 2.003291 3.436294 -1.930893 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.696777 0.000000 3 Cl 1.989305 1.989999 0.000000 4 Cl 2.195276 4.344370 3.428333 0.000000 5 Cl 2.194877 4.343577 3.428386 3.588262 0.000000 6 Cl 4.341623 2.195530 3.427665 5.206894 6.324806 7 Br 2.509949 2.510786 3.580563 3.885529 3.886133 8 Br 4.494140 2.363981 3.574285 6.487839 5.315075 6 7 8 6 Cl 0.000000 7 Br 3.884836 0.000000 8 Br 3.726669 4.026371 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 -1.648445 -0.215947 -0.279646 2 13 0 0.965494 0.445606 -0.231955 3 17 0 -0.272652 -0.054551 -1.707399 4 17 0 -3.293476 1.186023 -0.663818 5 17 0 -2.426629 -2.267320 -0.218150 6 17 0 1.752585 2.466849 -0.571686 7 35 0 -0.443089 0.361718 1.844798 8 35 0 2.756269 -1.093506 -0.119406 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5287546 0.2789558 0.2576637 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 819.4926529607 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= 4188. 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: "\\icnas3.cc.ic.ac.uk\hc1312\Desktop\project\Isomer_2\AL2BR2CL4_ISO2_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999543 0.029239 0.004051 0.006551 Ang= 3.47 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) = -2352.33832971 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= 4188. 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 -0.042983673 -0.131597366 0.000378826 2 13 0.128636652 0.039442341 0.004928124 3 17 -0.081528157 0.081265963 0.000247470 4 17 0.015020226 0.010292388 -0.016369203 5 17 0.014952653 0.010336446 0.016302712 6 17 -0.010268512 -0.014840627 -0.016093870 7 35 -0.016687054 0.016014581 0.000221597 8 35 -0.007142135 -0.010913726 0.010384344 ------------------------------------------------------------------- Cartesian Forces: Max 0.131597366 RMS 0.047053763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.093283750 RMS 0.026822019 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 0.810 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 0.80325. Iteration 1 RMS(Cart)= 0.05916424 RMS(Int)= 0.07512792 Iteration 2 RMS(Cart)= 0.04128883 RMS(Int)= 0.02508684 Iteration 3 RMS(Cart)= 0.02027051 RMS(Int)= 0.00292718 Iteration 4 RMS(Cart)= 0.00008025 RMS(Int)= 0.00292692 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00292692 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.75924 0.09297 0.23012 0.00000 0.22809 3.98733 R2 4.14847 -0.02384 -0.02350 0.00000 -0.02350 4.12497 R3 4.14772 -0.02377 -0.02371 0.00000 -0.02371 4.12401 R4 4.74312 -0.00316 0.51150 0.00000 0.51303 5.25615 R5 3.76055 0.09328 0.23046 0.00000 0.22844 3.98899 R6 4.14895 -0.02352 -0.02337 0.00000 -0.02337 4.12558 R7 4.74470 -0.00234 0.51198 0.00000 0.51352 5.25821 R8 4.46728 -0.01598 -0.01367 0.00000 -0.01367 4.45361 A1 1.91860 0.00693 -0.02026 0.00000 -0.02035 1.89825 A2 1.91892 0.00715 -0.02012 0.00000 -0.02020 1.89872 A3 1.83038 -0.03001 0.07085 0.00000 0.06985 1.90023 A4 1.91357 0.01020 -0.00041 0.00000 -0.00132 1.91225 A5 1.94014 0.00210 -0.01380 0.00000 -0.01361 1.92653 A6 1.94084 0.00235 -0.01368 0.00000 -0.01348 1.92735 A7 1.91740 0.00674 -0.02048 0.00000 -0.02051 1.89689 A8 1.82948 -0.03033 0.07060 0.00000 0.06959 1.89907 A9 1.92089 0.00777 -0.01960 0.00000 -0.01975 1.90114 A10 1.93892 0.00208 -0.01423 0.00000 -0.01399 1.92493 A11 1.91259 0.00977 -0.00072 0.00000 -0.00162 1.91097 A12 1.94319 0.00272 -0.01302 0.00000 -0.01288 1.93032 A13 1.48926 0.01659 -0.04096 0.00000 -0.05156 1.43770 A14 1.13406 0.04374 -0.10050 0.00000 -0.08787 1.04618 D1 2.08792 -0.01076 0.01415 0.00000 0.01337 2.10129 D2 -2.08709 0.01088 -0.01372 0.00000 -0.01293 -2.10002 D3 0.00091 0.00025 0.00034 0.00000 0.00036 0.00127 D4 -0.00079 -0.00022 -0.00029 0.00000 -0.00031 -0.00110 D5 -2.07333 0.00807 -0.01051 0.00000 -0.01024 -2.08358 D6 2.07250 -0.00816 0.01022 0.00000 0.00995 2.08244 D7 -2.08536 0.01099 -0.01329 0.00000 -0.01250 -2.09786 D8 -0.00091 -0.00025 -0.00034 0.00000 -0.00036 -0.00127 D9 2.09037 -0.01040 0.01476 0.00000 0.01401 2.10438 D10 0.00079 0.00022 0.00029 0.00000 0.00031 0.00110 D11 2.07076 -0.00841 0.00980 0.00000 0.00949 2.08025 D12 -2.07552 0.00753 -0.01119 0.00000 -0.01096 -2.08648 Item Value Threshold Converged? Maximum Force 0.093284 0.000450 NO RMS Force 0.026822 0.000300 NO Maximum Displacement 0.377466 0.001800 NO RMS Displacement 0.107536 0.001200 NO Predicted change in Energy=-2.399275D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.800444 0.447100 0.003139 2 13 0 1.167563 2.409942 -0.001510 3 17 0 -0.938496 2.552576 -0.002590 4 17 0 -1.798592 -0.317074 1.787663 5 17 0 -1.794707 -0.327338 -1.778503 6 17 0 1.935034 3.405392 1.783503 7 35 0 1.884651 -0.278575 0.009330 8 35 0 2.007522 3.484383 -1.923566 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.779536 0.000000 3 Cl 2.110005 2.110884 0.000000 4 Cl 2.182840 4.408609 3.489938 0.000000 5 Cl 2.182329 4.407431 3.490110 3.566183 0.000000 6 Cl 4.405001 2.183164 3.489212 5.272261 6.366485 7 Br 2.781434 2.782527 3.998214 4.090260 4.091015 8 Br 4.563108 2.356746 3.638329 6.535350 5.385834 6 7 8 6 Cl 0.000000 7 Br 4.089234 0.000000 8 Br 3.708620 4.232143 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 -1.688232 -0.292949 -0.280923 2 13 0 1.010262 0.369464 -0.352760 3 17 0 -0.245238 -0.507861 -1.805293 4 17 0 -3.305663 0.973648 -1.018785 5 17 0 -2.476203 -2.264415 0.224038 6 17 0 1.811735 2.234686 -1.155752 7 35 0 -0.484057 0.869464 1.940592 8 35 0 2.783339 -1.109684 0.119018 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4766733 0.2594782 0.2516902 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 800.0141285474 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: "\\icnas3.cc.ic.ac.uk\hc1312\Desktop\project\Isomer_2\AL2BR2CL4_ISO2_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993264 0.115738 0.004898 0.002559 Ang= 13.31 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) = -2352.34580306 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 -0.031743599 -0.083460511 0.000301101 2 13 0.081040942 0.028627856 0.004131575 3 17 -0.028958683 0.028501745 0.000376694 4 17 0.015985182 0.009742701 -0.014643830 5 17 0.015904471 0.009773611 0.014544042 6 17 -0.009726471 -0.015746945 -0.014455424 7 35 -0.035415924 0.034881778 0.000044540 8 35 -0.007085920 -0.012320234 0.009701302 ------------------------------------------------------------------- Cartesian Forces: Max 0.083460511 RMS 0.029911204 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044074660 RMS 0.018952300 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 --- 0.06053 0.08891 0.10735 0.14129 0.17088 Eigenvalues --- 0.17088 0.17124 0.17550 0.18895 0.19309 Eigenvalues --- 0.21070 0.21087 0.21110 0.21130 0.25664 Eigenvalues --- 1.18311 2.35187 2.63311 RFO step: Lambda=-3.35501152D-02 EMin= 6.05281852D-02 Quartic linear search produced a step of -0.34160. Iteration 1 RMS(Cart)= 0.08589511 RMS(Int)= 0.00427088 Iteration 2 RMS(Cart)= 0.00412461 RMS(Int)= 0.00121298 Iteration 3 RMS(Cart)= 0.00000459 RMS(Int)= 0.00121297 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00121297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98733 0.04365 -0.07792 0.02732 -0.05050 3.93684 R2 4.12497 -0.02269 0.00803 -0.11266 -0.10463 4.02034 R3 4.12401 -0.02259 0.00810 -0.11219 -0.10409 4.01992 R4 5.25615 -0.02089 -0.17525 -0.00282 -0.17813 5.07801 R5 3.98899 0.04407 -0.07803 0.02750 -0.05045 3.93855 R6 4.12558 -0.02242 0.00798 -0.11123 -0.10325 4.02234 R7 5.25821 -0.02010 -0.17542 -0.00214 -0.17764 5.08058 R8 4.45361 -0.01606 0.00467 -0.13062 -0.12595 4.32766 A1 1.89825 0.00851 0.00695 0.02611 0.03044 1.92869 A2 1.89872 0.00871 0.00690 0.02689 0.03117 1.92989 A3 1.90023 -0.03201 -0.02386 -0.11356 -0.13828 1.76195 A4 1.91225 0.01286 0.00045 0.06328 0.06200 1.97425 A5 1.92653 0.00084 0.00465 -0.00191 0.00163 1.92816 A6 1.92735 0.00105 0.00461 -0.00108 0.00242 1.92977 A7 1.89689 0.00833 0.00701 0.02483 0.02915 1.92604 A8 1.89907 -0.03235 -0.02377 -0.11369 -0.13831 1.76076 A9 1.90114 0.00936 0.00675 0.02942 0.03370 1.93484 A10 1.92493 0.00092 0.00478 -0.00227 0.00130 1.92624 A11 1.91097 0.01239 0.00055 0.06130 0.06012 1.97109 A12 1.93032 0.00133 0.00440 0.00021 0.00371 1.93403 A13 1.43770 0.02843 0.01761 0.13187 0.15081 1.58851 A14 1.04618 0.03592 0.03002 0.09538 0.12577 1.17196 D1 2.10129 -0.01269 -0.00457 -0.05308 -0.05846 2.04283 D2 -2.10002 0.01281 0.00442 0.05395 0.05919 -2.04084 D3 0.00127 0.00023 -0.00012 0.00110 0.00089 0.00216 D4 -0.00110 -0.00020 0.00011 -0.00092 -0.00071 -0.00182 D5 -2.08358 0.00866 0.00350 0.03845 0.04070 -2.04288 D6 2.08244 -0.00873 -0.00340 -0.03902 -0.04117 2.04128 D7 -2.09786 0.01278 0.00427 0.05392 0.05891 -2.03895 D8 -0.00127 -0.00023 0.00012 -0.00110 -0.00089 -0.00216 D9 2.10438 -0.01242 -0.00479 -0.05148 -0.05724 2.04714 D10 0.00110 0.00020 -0.00011 0.00092 0.00071 0.00182 D11 2.08025 -0.00891 -0.00324 -0.03981 -0.04178 2.03847 D12 -2.08648 0.00814 0.00374 0.03582 0.03840 -2.04808 Item Value Threshold Converged? Maximum Force 0.044075 0.000450 NO RMS Force 0.018952 0.000300 NO Maximum Displacement 0.248288 0.001800 NO RMS Displacement 0.085454 0.001200 NO Predicted change in Energy=-1.999766D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.877706 0.388850 0.002531 2 13 0 1.226576 2.488783 -0.004178 3 17 0 -0.857545 2.472031 -0.002191 4 17 0 -1.789278 -0.343602 1.779802 5 17 0 -1.788587 -0.353970 -1.770519 6 17 0 1.961329 3.399229 1.773983 7 35 0 1.755452 -0.147186 0.006978 8 35 0 2.032291 3.472270 -1.908941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.972838 0.000000 3 Cl 2.083284 2.084189 0.000000 4 Cl 2.127473 4.505592 3.459973 0.000000 5 Cl 2.127249 4.504709 3.461229 3.550336 0.000000 6 Cl 4.501172 2.128529 3.458402 5.298667 6.380585 7 Br 2.687169 2.688525 3.699749 3.968198 3.970197 8 Br 4.650730 2.290097 3.603793 6.540037 5.409101 6 7 8 6 Cl 0.000000 7 Br 3.967589 0.000000 8 Br 3.684332 4.104613 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 -1.788047 -0.237580 -0.312739 2 13 0 1.107386 0.435679 -0.281856 3 17 0 -0.271266 -0.134723 -1.737124 4 17 0 -3.311742 1.183576 -0.742634 5 17 0 -2.523950 -2.226558 -0.146607 6 17 0 1.847597 2.389468 -0.688590 7 35 0 -0.449646 0.462525 1.909741 8 35 0 2.771296 -1.124675 -0.078770 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5156391 0.2654500 0.2507694 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 807.6215261788 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= 4168. 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: "\\icnas3.cc.ic.ac.uk\hc1312\Desktop\project\Isomer_2\AL2BR2CL4_ISO2_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995548 -0.094040 -0.002900 0.005722 Ang= -10.82 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) = -2352.37348821 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= 4168. 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 -0.009502117 -0.073545070 0.000321624 2 13 0.071147118 0.006794107 0.004752174 3 17 -0.041606784 0.041197705 0.000229650 4 17 0.007552369 0.004824495 -0.004750173 5 17 0.007558866 0.004857409 0.004687088 6 17 -0.004854408 -0.007502414 -0.004559714 7 35 -0.028140026 0.027601907 -0.000002183 8 35 -0.002155017 -0.004228140 -0.000678466 ------------------------------------------------------------------- Cartesian Forces: Max 0.073545070 RMS 0.025772468 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051236677 RMS 0.015489903 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 1.4234D+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 --- 0.05260 0.09485 0.10709 0.12082 0.14977 Eigenvalues --- 0.17088 0.17088 0.18365 0.18638 0.19603 Eigenvalues --- 0.20057 0.20112 0.20196 0.20216 0.23677 Eigenvalues --- 1.21147 2.19934 2.67595 RFO step: Lambda=-7.97063922D-03 EMin= 5.25976111D-02 Quartic linear search produced a step of 0.84858. Iteration 1 RMS(Cart)= 0.08773555 RMS(Int)= 0.00562684 Iteration 2 RMS(Cart)= 0.00436924 RMS(Int)= 0.00294568 Iteration 3 RMS(Cart)= 0.00000528 RMS(Int)= 0.00294568 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00294568 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.93684 0.05086 -0.04285 0.06155 0.01845 3.95529 R2 4.02034 -0.00887 -0.08879 -0.00128 -0.09006 3.93028 R3 4.01992 -0.00884 -0.08833 -0.00145 -0.08978 3.93014 R4 5.07801 -0.01747 -0.15116 0.07254 -0.07840 4.99961 R5 3.93855 0.05124 -0.04281 0.06180 0.01873 3.95728 R6 4.02234 -0.00869 -0.08761 -0.00068 -0.08829 3.93405 R7 5.08058 -0.01678 -0.15074 0.07328 -0.07727 5.00331 R8 4.32766 -0.00201 -0.10688 0.09100 -0.01588 4.31177 A1 1.92869 0.00312 0.02583 -0.00261 0.01680 1.94550 A2 1.92989 0.00321 0.02645 -0.00274 0.01717 1.94707 A3 1.76195 -0.01824 -0.11734 -0.03060 -0.15027 1.61168 A4 1.97425 0.00898 0.05261 0.04437 0.09315 2.06741 A5 1.92816 -0.00002 0.00138 -0.00855 -0.00990 1.91826 A6 1.92977 0.00007 0.00205 -0.00865 -0.00944 1.92033 A7 1.92604 0.00293 0.02474 -0.00406 0.01401 1.94006 A8 1.76076 -0.01851 -0.11737 -0.03082 -0.15047 1.61029 A9 1.93484 0.00372 0.02860 -0.00065 0.02180 1.95664 A10 1.92624 -0.00010 0.00111 -0.00982 -0.01179 1.91444 A11 1.97109 0.00877 0.05102 0.04415 0.09132 2.06241 A12 1.93403 0.00035 0.00315 -0.00752 -0.00664 1.92739 A13 1.58851 0.00912 0.12798 0.03612 0.16532 1.75383 A14 1.17196 0.02763 0.10673 0.02529 0.13542 1.30737 D1 2.04283 -0.00809 -0.04960 -0.02630 -0.07668 1.96615 D2 -2.04084 0.00821 0.05022 0.02732 0.07824 -1.96260 D3 0.00216 0.00012 0.00075 0.00038 0.00091 0.00307 D4 -0.00182 -0.00011 -0.00060 -0.00030 -0.00065 -0.00247 D5 -2.04288 0.00578 0.03453 0.02198 0.05329 -1.98959 D6 2.04128 -0.00589 -0.03493 -0.02289 -0.05450 1.98677 D7 -2.03895 0.00830 0.04999 0.02822 0.07870 -1.96026 D8 -0.00216 -0.00012 -0.00075 -0.00038 -0.00091 -0.00307 D9 2.04714 -0.00797 -0.04857 -0.02559 -0.07537 1.97177 D10 0.00182 0.00011 0.00060 0.00030 0.00065 0.00247 D11 2.03847 -0.00608 -0.03545 -0.02405 -0.05611 1.98236 D12 -2.04808 0.00548 0.03259 0.02044 0.05000 -1.99807 Item Value Threshold Converged? Maximum Force 0.051237 0.000450 NO RMS Force 0.015490 0.000300 NO Maximum Displacement 0.211096 0.001800 NO RMS Displacement 0.087466 0.001200 NO Predicted change in Energy=-1.284022D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.978597 0.312489 0.005525 2 13 0 1.299189 2.586988 -0.000167 3 17 0 -0.786244 2.396681 0.003407 4 17 0 -1.787901 -0.375438 1.793653 5 17 0 -1.787222 -0.382157 -1.780230 6 17 0 1.983398 3.390935 1.794116 7 35 0 1.643745 -0.038116 0.009650 8 35 0 2.076163 3.485024 -1.948490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.218957 0.000000 3 Cl 2.093050 2.094101 0.000000 4 Cl 2.079813 4.639384 3.448614 0.000000 5 Cl 2.079742 4.637928 3.450399 3.573890 0.000000 6 Cl 4.631339 2.081808 3.444720 5.329940 6.421039 7 Br 2.645679 2.647637 3.439930 3.882351 3.885044 8 Br 4.818165 2.281693 3.631496 6.621012 5.468925 6 7 8 6 Cl 0.000000 7 Br 3.880473 0.000000 8 Br 3.744938 4.053864 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 -1.917574 -0.245177 -0.319706 2 13 0 1.215821 0.490050 -0.265300 3 17 0 -0.298427 -0.005538 -1.624234 4 17 0 -3.350770 1.234672 -0.605398 5 17 0 -2.542904 -2.226817 -0.233730 6 17 0 1.835273 2.461599 -0.516691 7 35 0 -0.437621 0.330502 1.796412 8 35 0 2.814446 -1.132499 -0.131670 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5419559 0.2666560 0.2435703 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 808.2134390612 Hartrees. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 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: "\\icnas3.cc.ic.ac.uk\hc1312\Desktop\project\Isomer_2\AL2BR2CL4_ISO2_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999528 -0.030592 -0.002464 -0.001082 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) = -2352.38795954 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 0.011102183 -0.052124851 0.000151134 2 13 0.053762528 -0.009005315 -0.004582714 3 17 -0.044498839 0.044913692 -0.000207757 4 17 -0.000940165 -0.000610784 0.005397405 5 17 -0.000885180 -0.000594940 -0.005394913 6 17 0.000591743 0.000920644 0.004936179 7 35 -0.017787986 0.017775121 -0.000215239 8 35 -0.001344284 -0.001273566 -0.000084095 ------------------------------------------------------------------- Cartesian Forces: Max 0.053762528 RMS 0.020968491 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047683502 RMS 0.012537716 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= 4.26D-01 DXNew= 1.4270D+00 1.2795D+00 Trust test= 1.13D+00 RLast= 4.26D-01 DXMaxT set to 1.28D+00 ITU= 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06003 0.09152 0.10078 0.10674 0.16059 Eigenvalues --- 0.17088 0.17088 0.18569 0.18684 0.18862 Eigenvalues --- 0.18866 0.19779 0.19909 0.20474 0.23915 Eigenvalues --- 1.23955 1.92447 2.71980 RFO step: Lambda=-4.53296530D-03 EMin= 6.00334668D-02 Quartic linear search produced a step of 0.28181. Iteration 1 RMS(Cart)= 0.03640902 RMS(Int)= 0.00115845 Iteration 2 RMS(Cart)= 0.00079450 RMS(Int)= 0.00087684 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00087684 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95529 0.04768 0.00520 0.05488 0.06009 4.01538 R2 3.93028 0.00521 -0.02538 0.02776 0.00238 3.93265 R3 3.93014 0.00517 -0.02530 0.02756 0.00226 3.93241 R4 4.99961 -0.01276 -0.02209 0.06153 0.03944 5.03905 R5 3.95728 0.04738 0.00528 0.05480 0.06008 4.01736 R6 3.93405 0.00480 -0.02488 0.02481 -0.00007 3.93398 R7 5.00331 -0.01270 -0.02177 0.06165 0.03987 5.04318 R8 4.31177 -0.00089 -0.00448 -0.02966 -0.03413 4.27764 A1 1.94550 -0.00067 0.00474 -0.00602 -0.00313 1.94237 A2 1.94707 -0.00080 0.00484 -0.00677 -0.00383 1.94324 A3 1.61168 -0.00306 -0.04235 -0.00931 -0.05240 1.55928 A4 2.06741 0.00339 0.02625 0.02553 0.05096 2.11837 A5 1.91826 -0.00010 -0.00279 -0.00566 -0.00944 1.90882 A6 1.92033 -0.00031 -0.00266 -0.00671 -0.01041 1.90991 A7 1.94006 -0.00051 0.00395 -0.00482 -0.00274 1.93732 A8 1.61029 -0.00300 -0.04240 -0.00929 -0.05242 1.55787 A9 1.95664 -0.00090 0.00614 -0.00748 -0.00311 1.95353 A10 1.91444 0.00006 -0.00332 -0.00429 -0.00865 1.90579 A11 2.06241 0.00310 0.02573 0.02347 0.04839 2.11080 A12 1.92739 -0.00018 -0.00187 -0.00587 -0.00865 1.91874 A13 1.75383 -0.00992 0.04659 0.00992 0.05725 1.81108 A14 1.30737 0.01598 0.03816 0.00869 0.04758 1.35495 D1 1.96615 -0.00176 -0.02161 -0.01239 -0.03377 1.93238 D2 -1.96260 0.00172 0.02205 0.01208 0.03385 -1.92875 D3 0.00307 -0.00015 0.00026 -0.00083 -0.00060 0.00246 D4 -0.00247 0.00009 -0.00018 0.00067 0.00052 -0.00195 D5 -1.98959 0.00211 0.01502 0.01221 0.02614 -1.96345 D6 1.98677 -0.00211 -0.01536 -0.01193 -0.02615 1.96062 D7 -1.96026 0.00150 0.02218 0.01050 0.03239 -1.92786 D8 -0.00307 0.00015 -0.00026 0.00083 0.00060 -0.00246 D9 1.97177 -0.00161 -0.02124 -0.01151 -0.03260 1.93916 D10 0.00247 -0.00009 0.00018 -0.00067 -0.00052 0.00195 D11 1.98236 -0.00185 -0.01581 -0.01052 -0.02522 1.95714 D12 -1.99807 0.00221 0.01409 0.01270 0.02576 -1.97231 Item Value Threshold Converged? Maximum Force 0.047684 0.000450 NO RMS Force 0.012538 0.000300 NO Maximum Displacement 0.094259 0.001800 NO RMS Displacement 0.036551 0.001200 NO Predicted change in Energy=-3.094922D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.026902 0.273925 0.004685 2 13 0 1.339715 2.636867 -0.001925 3 17 0 -0.771001 2.383304 0.001721 4 17 0 -1.795983 -0.391363 1.820383 5 17 0 -1.795110 -0.398220 -1.808707 6 17 0 2.002288 3.402519 1.817018 7 35 0 1.623762 -0.016693 0.007415 8 35 0 2.085762 3.486066 -1.963125 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.344311 0.000000 3 Cl 2.124847 2.125895 0.000000 4 Cl 2.081071 4.724785 3.472304 0.000000 5 Cl 2.080940 4.722641 3.473230 3.629097 0.000000 6 Cl 4.716846 2.081773 3.467741 5.368465 6.481645 7 Br 2.666549 2.668736 3.390414 3.888688 3.890058 8 Br 4.886594 2.263632 3.638378 6.664633 5.492967 6 7 8 6 Cl 0.000000 7 Br 3.887024 0.000000 8 Br 3.781987 4.045466 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 -1.979522 -0.249577 -0.324982 2 13 0 1.278154 0.504286 -0.264512 3 17 0 -0.301942 0.018567 -1.601226 4 17 0 -3.372718 1.275519 -0.577848 5 17 0 -2.560859 -2.246178 -0.247878 6 17 0 1.855094 2.492603 -0.482489 7 35 0 -0.432100 0.305458 1.774520 8 35 0 2.820243 -1.148312 -0.142408 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5399418 0.2647842 0.2392030 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 801.7393922658 Hartrees. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 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: "\\icnas3.cc.ic.ac.uk\hc1312\Desktop\project\Isomer_2\AL2BR2CL4_ISO2_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.006321 -0.000660 0.001503 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) = -2352.39238002 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 0.015960544 -0.039690881 0.000167692 2 13 0.039813108 -0.015523593 -0.000810389 3 17 -0.037931151 0.037968019 -0.000104496 4 17 -0.001549763 -0.000683826 0.003392049 5 17 -0.001522986 -0.000676177 -0.003432020 6 17 0.000763680 0.001601117 0.003673083 7 35 -0.015968592 0.015819890 -0.000145815 8 35 0.000435159 0.001185450 -0.002740104 ------------------------------------------------------------------- Cartesian Forces: Max 0.039813108 RMS 0.017196374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037706636 RMS 0.010251087 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= 2.1518D+00 5.6102D-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 --- 0.05924 0.08713 0.10049 0.10660 0.16490 Eigenvalues --- 0.17088 0.17095 0.18225 0.18248 0.18437 Eigenvalues --- 0.18446 0.19283 0.20321 0.20716 0.24943 Eigenvalues --- 1.24990 1.28647 2.73575 RFO step: Lambda=-2.29920974D-03 EMin= 5.92427314D-02 Quartic linear search produced a step of 0.96489. Iteration 1 RMS(Cart)= 0.03489044 RMS(Int)= 0.00089666 Iteration 2 RMS(Cart)= 0.00062867 RMS(Int)= 0.00062996 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00062996 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.01538 0.03771 0.05798 0.01836 0.07633 4.09170 R2 3.93265 0.00375 0.00229 0.00417 0.00647 3.93912 R3 3.93241 0.00377 0.00218 0.00457 0.00676 3.93916 R4 5.03905 -0.01319 0.03805 -0.01383 0.02424 5.06329 R5 4.01736 0.03770 0.05797 0.01848 0.07643 4.09379 R6 3.93398 0.00404 -0.00006 0.00891 0.00885 3.94283 R7 5.04318 -0.01299 0.03847 -0.01344 0.02505 5.06823 R8 4.27764 0.00296 -0.03293 0.04552 0.01259 4.29023 A1 1.94237 -0.00119 -0.00302 -0.00614 -0.01025 1.93212 A2 1.94324 -0.00127 -0.00369 -0.00647 -0.01131 1.93193 A3 1.55928 0.00221 -0.05056 0.00938 -0.04177 1.51751 A4 2.11837 0.00055 0.04918 0.00314 0.05203 2.17040 A5 1.90882 0.00018 -0.00911 0.00131 -0.00870 1.90012 A6 1.90991 0.00004 -0.01005 0.00085 -0.01014 1.89977 A7 1.93732 -0.00117 -0.00264 -0.00674 -0.01044 1.92687 A8 1.55787 0.00216 -0.05058 0.00926 -0.04190 1.51597 A9 1.95353 -0.00136 -0.00300 -0.00636 -0.01044 1.94309 A10 1.90579 0.00015 -0.00835 0.00028 -0.00894 1.89685 A11 2.11080 0.00068 0.04669 0.00478 0.05118 2.16198 A12 1.91874 -0.00001 -0.00834 0.00019 -0.00906 1.90969 A13 1.81108 -0.01450 0.05524 -0.01862 0.03713 1.84821 A14 1.35495 0.01013 0.04591 -0.00002 0.04654 1.40149 D1 1.93238 0.00087 -0.03258 0.00437 -0.02762 1.90475 D2 -1.92875 -0.00086 0.03266 -0.00401 0.02802 -1.90072 D3 0.00246 -0.00008 -0.00058 -0.00009 -0.00064 0.00182 D4 -0.00195 0.00003 0.00050 0.00005 0.00052 -0.00143 D5 -1.96345 0.00046 0.02522 0.00291 0.02735 -1.93610 D6 1.96062 -0.00049 -0.02523 -0.00322 -0.02762 1.93300 D7 -1.92786 -0.00081 0.03126 -0.00310 0.02757 -1.90029 D8 -0.00246 0.00008 0.00058 0.00009 0.00064 -0.00182 D9 1.93916 0.00079 -0.03146 0.00334 -0.02753 1.91164 D10 0.00195 -0.00003 -0.00050 -0.00005 -0.00052 0.00143 D11 1.95714 -0.00046 -0.02434 -0.00377 -0.02735 1.92979 D12 -1.97231 0.00059 0.02486 0.00315 0.02725 -1.94506 Item Value Threshold Converged? Maximum Force 0.037707 0.000450 NO RMS Force 0.010251 0.000300 NO Maximum Displacement 0.076181 0.001800 NO RMS Displacement 0.034927 0.001200 NO Predicted change in Energy=-2.430467D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.067092 0.234550 0.005213 2 13 0 1.379139 2.677181 -0.000654 3 17 0 -0.766554 2.378826 0.002320 4 17 0 -1.800079 -0.404333 1.849032 5 17 0 -1.797233 -0.409336 -1.838022 6 17 0 2.014663 3.406253 1.848089 7 35 0 1.602392 0.004509 0.007091 8 35 0 2.097295 3.488757 -1.995603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.456953 0.000000 3 Cl 2.165237 2.166339 0.000000 4 Cl 2.084493 4.798385 3.496355 0.000000 5 Cl 2.084516 4.794981 3.496141 3.687058 0.000000 6 Cl 4.790940 2.086453 3.492512 5.391922 6.532739 7 Br 2.679378 2.681991 3.353999 3.890592 3.890136 8 Br 4.960491 2.270292 3.664052 6.717656 5.512468 6 7 8 6 Cl 0.000000 7 Br 3.889872 0.000000 8 Br 3.845465 4.049160 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 -2.036066 -0.262284 -0.323144 2 13 0 1.328415 0.529350 -0.259043 3 17 0 -0.307517 0.039028 -1.591836 4 17 0 -3.398901 1.298348 -0.551665 5 17 0 -2.557870 -2.279320 -0.256105 6 17 0 1.846959 2.540977 -0.453360 7 35 0 -0.430668 0.285934 1.750795 8 35 0 2.839070 -1.161803 -0.148828 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5349018 0.2629539 0.2346563 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 794.7672626733 Hartrees. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 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: "\\icnas3.cc.ic.ac.uk\hc1312\Desktop\project\Isomer_2\AL2BR2CL4_ISO2_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.004940 -0.000576 -0.001254 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) = -2352.39585145 A.U. after 11 cycles NFock= 11 Conv=0.55D-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 0.019520737 -0.026799584 0.000050321 2 13 0.027285099 -0.018690073 -0.000826155 3 17 -0.030243824 0.030307698 -0.000112491 4 17 -0.001816282 -0.000760188 0.000940867 5 17 -0.001810412 -0.000753130 -0.000931968 6 17 0.000714821 0.001717721 0.000915824 7 35 -0.013892495 0.013825413 -0.000115398 8 35 0.000242355 0.001152142 0.000079002 ------------------------------------------------------------------- Cartesian Forces: Max 0.030307698 RMS 0.013580532 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026999523 RMS 0.008161910 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= 2.1518D+00 5.4031D-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 --- 0.06046 0.08897 0.10016 0.10655 0.16840 Eigenvalues --- 0.17088 0.17095 0.17892 0.18080 0.18130 Eigenvalues --- 0.18151 0.19052 0.20679 0.20929 0.26060 Eigenvalues --- 0.84150 1.25913 2.74712 RFO step: Lambda=-2.33441569D-03 EMin= 6.04600747D-02 Quartic linear search produced a step of 0.67688. Iteration 1 RMS(Cart)= 0.02061247 RMS(Int)= 0.00037775 Iteration 2 RMS(Cart)= 0.00024807 RMS(Int)= 0.00028513 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00028513 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.09170 0.02700 0.05166 0.01545 0.06705 4.15876 R2 3.93912 0.00170 0.00438 0.00344 0.00782 3.94694 R3 3.93916 0.00169 0.00457 0.00326 0.00783 3.94700 R4 5.06329 -0.01326 0.01641 -0.02909 -0.01263 5.05066 R5 4.09379 0.02697 0.05173 0.01541 0.06709 4.16088 R6 3.94283 0.00163 0.00599 0.00112 0.00711 3.94993 R7 5.06823 -0.01315 0.01695 -0.02891 -0.01191 5.05632 R8 4.29023 0.00042 0.00852 -0.02753 -0.01901 4.27122 A1 1.93212 -0.00104 -0.00694 -0.00495 -0.01224 1.91988 A2 1.93193 -0.00106 -0.00766 -0.00519 -0.01325 1.91868 A3 1.51751 0.00641 -0.02827 0.01430 -0.01425 1.50326 A4 2.17040 -0.00220 0.03522 -0.00177 0.03338 2.20378 A5 1.90012 0.00047 -0.00589 0.00191 -0.00444 1.89569 A6 1.89977 0.00041 -0.00686 0.00151 -0.00583 1.89394 A7 1.92687 -0.00099 -0.00707 -0.00447 -0.01190 1.91497 A8 1.51597 0.00639 -0.02836 0.01425 -0.01438 1.50158 A9 1.94309 -0.00127 -0.00707 -0.00619 -0.01365 1.92944 A10 1.89685 0.00045 -0.00605 0.00218 -0.00433 1.89252 A11 2.16198 -0.00195 0.03464 -0.00120 0.03336 2.19534 A12 1.90969 0.00022 -0.00613 0.00094 -0.00566 1.90402 A13 1.84821 -0.01730 0.02513 -0.02722 -0.00205 1.84617 A14 1.40149 0.00450 0.03150 -0.00132 0.03068 1.43218 D1 1.90475 0.00281 -0.01870 0.00668 -0.01165 1.89311 D2 -1.90072 -0.00286 0.01897 -0.00713 0.01145 -1.88927 D3 0.00182 -0.00006 -0.00044 -0.00045 -0.00086 0.00096 D4 -0.00143 0.00002 0.00035 0.00033 0.00067 -0.00077 D5 -1.93610 -0.00113 0.01851 0.00049 0.01873 -1.91737 D6 1.93300 0.00114 -0.01869 -0.00013 -0.01851 1.91449 D7 -1.90029 -0.00275 0.01866 -0.00691 0.01139 -1.88890 D8 -0.00182 0.00006 0.00044 0.00045 0.00086 -0.00096 D9 1.91164 0.00272 -0.01863 0.00659 -0.01166 1.89998 D10 0.00143 -0.00002 -0.00035 -0.00033 -0.00067 0.00077 D11 1.92979 0.00113 -0.01851 -0.00006 -0.01830 1.91149 D12 -1.94506 -0.00097 0.01844 0.00109 0.01924 -1.92582 Item Value Threshold Converged? Maximum Force 0.027000 0.000450 NO RMS Force 0.008162 0.000300 NO Maximum Displacement 0.046413 0.001800 NO RMS Displacement 0.020537 0.001200 NO Predicted change in Energy=-1.783569D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.080660 0.211685 0.004579 2 13 0 1.403700 2.692465 -0.001599 3 17 0 -0.777462 2.391416 0.000801 4 17 0 -1.793209 -0.407237 1.867800 5 17 0 -1.789352 -0.411872 -1.858599 6 17 0 2.019853 3.401535 1.865638 7 35 0 1.585363 0.022958 0.005100 8 35 0 2.094298 3.475455 -2.006256 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.510891 0.000000 3 Cl 2.200721 2.201841 0.000000 4 Cl 2.088632 4.829392 3.514241 0.000000 5 Cl 2.088660 4.825033 3.512793 3.726404 0.000000 6 Cl 4.822019 2.090215 3.510403 5.389452 6.551493 7 Br 2.672695 2.675690 3.345527 3.881940 3.879582 8 Br 4.977551 2.260232 3.667482 6.722821 5.496895 6 7 8 6 Cl 0.000000 7 Br 3.881387 0.000000 8 Br 3.873314 4.027940 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 -2.060565 -0.266894 -0.313656 2 13 0 1.355610 0.540448 -0.248044 3 17 0 -0.307003 0.048940 -1.605337 4 17 0 -3.402240 1.319116 -0.530138 5 17 0 -2.546619 -2.297417 -0.256841 6 17 0 1.840171 2.565491 -0.430795 7 35 0 -0.425390 0.271904 1.730653 8 35 0 2.831994 -1.168201 -0.150796 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5324452 0.2638749 0.2336598 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 790.9308581222 Hartrees. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 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: "\\icnas3.cc.ic.ac.uk\hc1312\Desktop\project\Isomer_2\AL2BR2CL4_ISO2_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003151 -0.000435 -0.000190 Ang= -0.37 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) = -2352.39871439 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 0.020555236 -0.017272777 0.000019367 2 13 0.016726569 -0.020872537 0.002436694 3 17 -0.023770541 0.023566363 -0.000009471 4 17 -0.001742576 -0.000860528 -0.001003601 5 17 -0.001779362 -0.000871172 0.001001704 6 17 0.000822073 0.001651313 -0.000774651 7 35 -0.012391058 0.012172476 -0.000016055 8 35 0.001579660 0.002486862 -0.001653987 ------------------------------------------------------------------- Cartesian Forces: Max 0.023770541 RMS 0.010972496 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019051569 RMS 0.006794208 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= 2.1518D+00 3.8074D-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 --- 0.05816 0.09313 0.10291 0.10667 0.16982 Eigenvalues --- 0.17088 0.17095 0.17773 0.17940 0.18040 Eigenvalues --- 0.18145 0.18770 0.20834 0.21021 0.27475 Eigenvalues --- 0.44913 1.26368 2.75011 RFO step: Lambda=-2.94841899D-03 EMin= 5.81628225D-02 Quartic linear search produced a step of 1.52986. Iteration 1 RMS(Cart)= 0.03672301 RMS(Int)= 0.00070940 Iteration 2 RMS(Cart)= 0.00108077 RMS(Int)= 0.00025226 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00025226 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.15876 0.01888 0.10258 0.00741 0.10987 4.26863 R2 3.94694 -0.00005 0.01196 -0.00197 0.00999 3.95693 R3 3.94700 -0.00003 0.01198 -0.00170 0.01028 3.95728 R4 5.05066 -0.01296 -0.01932 -0.06319 -0.08241 4.96825 R5 4.16088 0.01905 0.10264 0.00750 0.11002 4.27090 R6 3.94993 0.00011 0.01087 -0.00057 0.01030 3.96023 R7 5.05632 -0.01271 -0.01822 -0.06266 -0.08077 4.97555 R8 4.27122 0.00281 -0.02908 0.03944 0.01036 4.28158 A1 1.91988 -0.00050 -0.01873 -0.00223 -0.02113 1.89875 A2 1.91868 -0.00043 -0.02027 -0.00218 -0.02268 1.89600 A3 1.50326 0.00796 -0.02180 0.01338 -0.00864 1.49462 A4 2.20378 -0.00399 0.05106 -0.00715 0.04376 2.24754 A5 1.89569 0.00063 -0.00678 0.00292 -0.00431 1.89138 A6 1.89394 0.00070 -0.00892 0.00301 -0.00634 1.88760 A7 1.91497 -0.00055 -0.01821 -0.00272 -0.02110 1.89387 A8 1.50158 0.00786 -0.02201 0.01322 -0.00898 1.49260 A9 1.92944 -0.00057 -0.02088 -0.00234 -0.02347 1.90597 A10 1.89252 0.00052 -0.00662 0.00208 -0.00499 1.88752 A11 2.19534 -0.00363 0.05104 -0.00582 0.04507 2.24041 A12 1.90402 0.00051 -0.00866 0.00266 -0.00647 1.89756 A13 1.84617 -0.01699 -0.00313 -0.03099 -0.03440 1.81177 A14 1.43218 0.00117 0.04694 0.00439 0.05201 1.48419 D1 1.89311 0.00354 -0.01782 0.00777 -0.00973 1.88338 D2 -1.88927 -0.00357 0.01752 -0.00798 0.00924 -1.88003 D3 0.00096 0.00002 -0.00132 -0.00007 -0.00132 -0.00036 D4 -0.00077 -0.00002 0.00102 0.00004 0.00107 0.00030 D5 -1.91737 -0.00219 0.02865 -0.00222 0.02638 -1.89099 D6 1.91449 0.00219 -0.02832 0.00232 -0.02589 1.88860 D7 -1.88890 -0.00334 0.01742 -0.00671 0.01039 -1.87851 D8 -0.00096 -0.00002 0.00132 0.00007 0.00132 0.00036 D9 1.89998 0.00342 -0.01784 0.00771 -0.00979 1.89018 D10 0.00077 0.00002 -0.00102 -0.00004 -0.00107 -0.00030 D11 1.91149 0.00206 -0.02799 0.00154 -0.02639 1.88510 D12 -1.92582 -0.00210 0.02943 -0.00224 0.02707 -1.89875 Item Value Threshold Converged? Maximum Force 0.019052 0.000450 NO RMS Force 0.006794 0.000300 NO Maximum Displacement 0.080898 0.001800 NO RMS Displacement 0.036677 0.001200 NO Predicted change in Energy=-2.840847D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.083271 0.183299 0.004830 2 13 0 1.432936 2.696404 0.000074 3 17 0 -0.810852 2.425668 0.000564 4 17 0 -1.769774 -0.409128 1.892219 5 17 0 -1.763431 -0.411660 -1.884261 6 17 0 2.021357 3.377270 1.892690 7 35 0 1.543184 0.065767 0.004133 8 35 0 2.092383 3.448785 -2.032784 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.556264 0.000000 3 Cl 2.258860 2.260062 0.000000 4 Cl 2.093918 4.845811 3.540333 0.000000 5 Cl 2.094100 4.840200 3.537005 3.776486 0.000000 6 Cl 4.837787 2.095666 3.536537 5.358123 6.553317 7 Br 2.629084 2.632949 3.333261 3.842666 3.837664 8 Br 4.989995 2.265715 3.689180 6.723496 5.458241 6 7 8 6 Cl 0.000000 7 Br 3.842050 0.000000 8 Br 3.926769 3.986911 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 -2.079952 -0.280471 -0.287213 2 13 0 1.373510 0.565967 -0.222803 3 17 0 -0.308817 0.064227 -1.646150 4 17 0 -3.404679 1.329099 -0.484386 5 17 0 -2.504075 -2.330796 -0.247898 6 17 0 1.796744 2.611810 -0.387767 7 35 0 -0.418573 0.250119 1.680114 8 35 0 2.828225 -1.169411 -0.147096 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5311821 0.2672004 0.2332329 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 786.7928582273 Hartrees. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 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: "\\icnas3.cc.ic.ac.uk\hc1312\Desktop\project\Isomer_2\AL2BR2CL4_ISO2_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.004483 -0.000719 -0.003165 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) = -2352.40297079 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 0.019532314 -0.003728564 -0.000106039 2 13 0.003241145 -0.019869932 0.002732320 3 17 -0.014141813 0.013941106 0.000047721 4 17 -0.001736756 -0.001288553 -0.003234908 5 17 -0.001826190 -0.001325214 0.003265107 6 17 0.001239552 0.001651515 -0.003041848 7 35 -0.008291274 0.008083727 0.000081513 8 35 0.001983023 0.002535915 0.000256134 ------------------------------------------------------------------- Cartesian Forces: Max 0.019869932 RMS 0.007614391 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015051921 RMS 0.005358990 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= 2.1518D+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 --- 0.05023 0.09241 0.10321 0.10698 0.17088 Eigenvalues --- 0.17093 0.17108 0.17700 0.17821 0.17977 Eigenvalues --- 0.18041 0.18269 0.20985 0.21102 0.27631 Eigenvalues --- 0.36233 1.26899 2.74913 RFO step: Lambda=-2.75533343D-03 EMin= 5.02286611D-02 Quartic linear search produced a step of 0.77555. Iteration 1 RMS(Cart)= 0.03556910 RMS(Int)= 0.00068195 Iteration 2 RMS(Cart)= 0.00125112 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 4.26863 0.00807 0.08521 0.00137 0.08665 4.35528 R2 3.95693 -0.00198 0.00775 -0.00094 0.00681 3.96374 R3 3.95728 -0.00197 0.00797 -0.00102 0.00695 3.96422 R4 4.96825 -0.01062 -0.06392 -0.04863 -0.11261 4.85564 R5 4.27090 0.00823 0.08533 0.00135 0.08675 4.35765 R6 3.96023 -0.00186 0.00799 -0.00167 0.00632 3.96655 R7 4.97555 -0.01039 -0.06264 -0.04843 -0.11113 4.86442 R8 4.28158 0.00119 0.00804 -0.01438 -0.00634 4.27524 A1 1.89875 0.00052 -0.01639 0.00205 -0.01446 1.88429 A2 1.89600 0.00070 -0.01759 0.00247 -0.01529 1.88071 A3 1.49462 0.00930 -0.00670 0.02398 0.01727 1.51189 A4 2.24754 -0.00641 0.03394 -0.02049 0.01320 2.26074 A5 1.89138 0.00088 -0.00334 0.00435 0.00087 1.89225 A6 1.88760 0.00110 -0.00492 0.00490 -0.00012 1.88748 A7 1.89387 0.00047 -0.01637 0.00241 -0.01408 1.87978 A8 1.49260 0.00920 -0.00697 0.02390 0.01692 1.50952 A9 1.90597 0.00053 -0.01820 0.00139 -0.01700 1.88897 A10 1.88752 0.00080 -0.00387 0.00448 0.00046 1.88799 A11 2.24041 -0.00605 0.03496 -0.01970 0.01501 2.25542 A12 1.89756 0.00091 -0.00502 0.00436 -0.00077 1.89679 A13 1.81177 -0.01505 -0.02668 -0.03861 -0.06497 1.74680 A14 1.48419 -0.00345 0.04034 -0.00927 0.03078 1.51497 D1 1.88338 0.00411 -0.00755 0.01254 0.00495 1.88833 D2 -1.88003 -0.00418 0.00716 -0.01325 -0.00601 -1.88604 D3 -0.00036 0.00007 -0.00102 -0.00011 -0.00108 -0.00144 D4 0.00030 -0.00005 0.00083 0.00009 0.00097 0.00127 D5 -1.89099 -0.00364 0.02046 -0.00998 0.01053 -1.88046 D6 1.88860 0.00368 -0.02008 0.01051 -0.00957 1.87903 D7 -1.87851 -0.00392 0.00806 -0.01248 -0.00440 -1.88290 D8 0.00036 -0.00007 0.00102 0.00011 0.00108 0.00144 D9 1.89018 0.00405 -0.00760 0.01292 0.00525 1.89544 D10 -0.00030 0.00005 -0.00083 -0.00009 -0.00097 -0.00127 D11 1.88510 0.00351 -0.02047 0.01018 -0.01034 1.87476 D12 -1.89875 -0.00359 0.02100 -0.00962 0.01137 -1.88738 Item Value Threshold Converged? Maximum Force 0.015052 0.000450 NO RMS Force 0.005359 0.000300 NO Maximum Displacement 0.090622 0.001800 NO RMS Displacement 0.035874 0.001200 NO Predicted change in Energy=-2.167891D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.060794 0.177896 0.004398 2 13 0 1.439578 2.675593 0.000195 3 17 0 -0.857527 2.473624 -0.000944 4 17 0 -1.739731 -0.406944 1.900868 5 17 0 -1.732899 -0.409289 -1.894064 6 17 0 2.020303 3.347695 1.902006 7 35 0 1.507587 0.102353 0.002692 8 35 0 2.086014 3.415476 -2.037686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.534172 0.000000 3 Cl 2.304715 2.305968 0.000000 4 Cl 2.097520 4.818983 3.562701 0.000000 5 Cl 2.097777 4.813453 3.558281 3.794939 0.000000 6 Cl 4.810582 2.099010 3.559091 5.313678 6.527756 7 Br 2.569493 2.574140 3.349135 3.795725 3.789487 8 Br 4.955243 2.262358 3.701329 6.690248 5.406806 6 7 8 6 Cl 0.000000 7 Br 3.795065 0.000000 8 Br 3.940822 3.933765 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 -2.065242 -0.284574 -0.259572 2 13 0 1.362277 0.574955 -0.198792 3 17 0 -0.307364 0.070412 -1.707176 4 17 0 -3.390810 1.330567 -0.443368 5 17 0 -2.465235 -2.343675 -0.231663 6 17 0 1.760675 2.630150 -0.351419 7 35 0 -0.410550 0.234910 1.636324 8 35 0 2.810122 -1.162386 -0.138314 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5332075 0.2719908 0.2355739 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 785.9393246024 Hartrees. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4084. 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: "\\icnas3.cc.ic.ac.uk\hc1312\Desktop\project\Isomer_2\AL2BR2CL4_ISO2_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002631 -0.000517 -0.002132 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) = -2352.40630794 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= 4084. 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 0.014561499 0.004609918 -0.000161570 2 13 -0.005561524 -0.015581883 0.004318477 3 17 -0.005990449 0.005662575 0.000155030 4 17 -0.001518594 -0.001531254 -0.004256805 5 17 -0.001637933 -0.001581157 0.004290812 6 17 0.001492837 0.001459044 -0.003973922 7 35 -0.004170490 0.003916877 0.000188008 8 35 0.002824654 0.003045881 -0.000560030 ------------------------------------------------------------------- Cartesian Forces: Max 0.015581883 RMS 0.005441042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010357940 RMS 0.004255695 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= 2.1518D+00 6.5641D-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 0.09427 0.10233 0.10737 0.17075 Eigenvalues --- 0.17088 0.17093 0.17415 0.17839 0.17916 Eigenvalues --- 0.18037 0.18241 0.20932 0.21052 0.26029 Eigenvalues --- 0.32847 1.27012 2.74091 RFO step: Lambda=-1.89911736D-03 EMin= 4.26654066D-02 Quartic linear search produced a step of 0.76567. Iteration 1 RMS(Cart)= 0.03267305 RMS(Int)= 0.00075610 Iteration 2 RMS(Cart)= 0.00091654 RMS(Int)= 0.00037064 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00037064 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.35528 0.00094 0.06635 -0.01033 0.05634 4.41162 R2 3.96374 -0.00293 0.00521 -0.00530 -0.00009 3.96365 R3 3.96422 -0.00291 0.00532 -0.00530 0.00002 3.96424 R4 4.85564 -0.00692 -0.08622 -0.01722 -0.10374 4.75190 R5 4.35765 0.00121 0.06642 -0.01029 0.05644 4.41409 R6 3.96655 -0.00272 0.00484 -0.00496 -0.00012 3.96643 R7 4.86442 -0.00668 -0.08509 -0.01720 -0.10258 4.76184 R8 4.27524 0.00231 -0.00486 0.01902 0.01416 4.28940 A1 1.88429 0.00133 -0.01107 0.00795 -0.00341 1.88088 A2 1.88071 0.00159 -0.01171 0.00882 -0.00321 1.87750 A3 1.51189 0.00779 0.01322 0.02039 0.03362 1.54551 A4 2.26074 -0.00729 0.01011 -0.02964 -0.01976 2.24098 A5 1.89225 0.00102 0.00067 0.00530 0.00592 1.89817 A6 1.88748 0.00135 -0.00009 0.00649 0.00637 1.89386 A7 1.87978 0.00125 -0.01078 0.00774 -0.00331 1.87647 A8 1.50952 0.00766 0.01296 0.02033 0.03328 1.54280 A9 1.88897 0.00154 -0.01301 0.00870 -0.00462 1.88436 A10 1.88799 0.00090 0.00036 0.00496 0.00526 1.89325 A11 2.25542 -0.00699 0.01149 -0.02914 -0.01788 2.23753 A12 1.89679 0.00126 -0.00059 0.00648 0.00590 1.90269 A13 1.74680 -0.01036 -0.04974 -0.02396 -0.07235 1.67446 A14 1.51497 -0.00509 0.02357 -0.01676 0.00545 1.52041 D1 1.88833 0.00377 0.00379 0.01296 0.01662 1.90495 D2 -1.88604 -0.00384 -0.00460 -0.01322 -0.01767 -1.90371 D3 -0.00144 0.00013 -0.00083 0.00046 -0.00035 -0.00179 D4 0.00127 -0.00011 0.00074 -0.00039 0.00038 0.00166 D5 -1.88046 -0.00414 0.00806 -0.01577 -0.00783 -1.88829 D6 1.87903 0.00416 -0.00732 0.01579 0.00863 1.88766 D7 -1.88290 -0.00354 -0.00337 -0.01238 -0.01562 -1.89853 D8 0.00144 -0.00013 0.00083 -0.00045 0.00035 0.00179 D9 1.89544 0.00377 0.00402 0.01341 0.01726 1.91269 D10 -0.00127 0.00011 -0.00074 0.00039 -0.00038 -0.00165 D11 1.87476 0.00395 -0.00791 0.01534 0.00753 1.88230 D12 -1.88738 -0.00415 0.00871 -0.01591 -0.00735 -1.89473 Item Value Threshold Converged? Maximum Force 0.010358 0.000450 NO RMS Force 0.004256 0.000300 NO Maximum Displacement 0.092090 0.001800 NO RMS Displacement 0.032944 0.001200 NO Predicted change in Energy=-1.742075D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.027683 0.190673 0.004700 2 13 0 1.426464 2.642574 0.001357 3 17 0 -0.906259 2.522033 -0.000997 4 17 0 -1.717338 -0.409678 1.892385 5 17 0 -1.711157 -0.412560 -1.884660 6 17 0 2.021870 3.323378 1.895445 7 35 0 1.486016 0.123424 0.003223 8 35 0 2.090619 3.396562 -2.033989 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.469102 0.000000 3 Cl 2.334527 2.335837 0.000000 4 Cl 2.097474 4.772391 3.582969 0.000000 5 Cl 2.097786 4.768183 3.578810 3.777051 0.000000 6 Cl 4.763247 2.098945 3.579467 5.283691 6.494760 7 Br 2.514598 2.519855 3.387672 3.756941 3.751439 8 Br 4.915057 2.269853 3.725472 6.663663 5.383791 6 7 8 6 Cl 0.000000 7 Br 3.755975 0.000000 8 Br 3.930717 3.902462 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 -2.032634 -0.281620 -0.239777 2 13 0 1.328972 0.573457 -0.183966 3 17 0 -0.307565 0.070204 -1.772870 4 17 0 -3.379563 1.316764 -0.413979 5 17 0 -2.447105 -2.337888 -0.213593 6 17 0 1.738342 2.627087 -0.327465 7 35 0 -0.407066 0.228704 1.609629 8 35 0 2.803573 -1.151238 -0.127256 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5368057 0.2747823 0.2381049 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 786.7595990513 Hartrees. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4091. 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: "\\icnas3.cc.ic.ac.uk\hc1312\Desktop\project\Isomer_2\AL2BR2CL4_ISO2_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000690 -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) = -2352.40869047 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= 4091. 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 0.007412778 0.008260206 -0.000204014 2 13 -0.008781595 -0.008103231 0.002549041 3 17 0.000853265 -0.001094292 0.000161609 4 17 -0.001194459 -0.001442699 -0.003696289 5 17 -0.001293575 -0.001481045 0.003760220 6 17 0.001432971 0.001173546 -0.003515991 7 35 -0.000638856 0.000561411 0.000175785 8 35 0.002209471 0.002126104 0.000769639 ------------------------------------------------------------------- Cartesian Forces: Max 0.008781595 RMS 0.003742593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006368947 RMS 0.002982466 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= 2.1518D+00 5.8193D-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 0.09081 0.10452 0.10769 0.16411 Eigenvalues --- 0.16909 0.17088 0.17104 0.18115 0.18163 Eigenvalues --- 0.18226 0.18541 0.20717 0.20901 0.23426 Eigenvalues --- 0.29113 1.26769 2.72838 RFO step: Lambda=-1.15977736D-03 EMin= 4.51595949D-02 Quartic linear search produced a step of 0.54139. Iteration 1 RMS(Cart)= 0.02399854 RMS(Int)= 0.00049310 Iteration 2 RMS(Cart)= 0.00038019 RMS(Int)= 0.00029952 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00029952 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.41162 -0.00343 0.03050 -0.02285 0.00784 4.41946 R2 3.96365 -0.00252 -0.00005 -0.00368 -0.00373 3.95992 R3 3.96424 -0.00254 0.00001 -0.00396 -0.00395 3.96030 R4 4.75190 -0.00260 -0.05616 0.00700 -0.04934 4.70256 R5 4.41409 -0.00323 0.03056 -0.02286 0.00788 4.42197 R6 3.96643 -0.00239 -0.00007 -0.00375 -0.00382 3.96261 R7 4.76184 -0.00253 -0.05554 0.00664 -0.04908 4.71275 R8 4.28940 0.00066 0.00767 -0.00550 0.00217 4.29157 A1 1.88088 0.00166 -0.00185 0.00962 0.00739 1.88826 A2 1.87750 0.00189 -0.00174 0.01052 0.00836 1.88586 A3 1.54551 0.00430 0.01820 0.01225 0.03029 1.57579 A4 2.24098 -0.00637 -0.01070 -0.02939 -0.04017 2.20081 A5 1.89817 0.00104 0.00320 0.00550 0.00842 1.90659 A6 1.89386 0.00133 0.00345 0.00663 0.00978 1.90364 A7 1.87647 0.00162 -0.00179 0.00977 0.00761 1.88409 A8 1.54280 0.00423 0.01802 0.01229 0.03014 1.57294 A9 1.88436 0.00188 -0.00250 0.01044 0.00754 1.89190 A10 1.89325 0.00097 0.00285 0.00557 0.00814 1.90139 A11 2.23753 -0.00621 -0.00968 -0.02935 -0.03912 2.19842 A12 1.90269 0.00128 0.00319 0.00643 0.00935 1.91204 A13 1.67446 -0.00438 -0.03917 -0.00644 -0.04461 1.62985 A14 1.52041 -0.00416 0.00295 -0.01809 -0.01582 1.50460 D1 1.90495 0.00277 0.00900 0.01113 0.02030 1.92526 D2 -1.90371 -0.00285 -0.00957 -0.01137 -0.02113 -1.92484 D3 -0.00179 0.00011 -0.00019 0.00046 0.00029 -0.00151 D4 0.00166 -0.00010 0.00021 -0.00044 -0.00024 0.00142 D5 -1.88829 -0.00345 -0.00424 -0.01538 -0.01991 -1.90820 D6 1.88766 0.00349 0.00467 0.01545 0.02043 1.90809 D7 -1.89853 -0.00263 -0.00846 -0.01107 -0.01971 -1.91824 D8 0.00179 -0.00011 0.00019 -0.00046 -0.00029 0.00150 D9 1.91269 0.00281 0.00934 0.01131 0.02081 1.93350 D10 -0.00165 0.00010 -0.00021 0.00044 0.00024 -0.00141 D11 1.88230 0.00335 0.00408 0.01541 0.01976 1.90206 D12 -1.89473 -0.00350 -0.00398 -0.01554 -0.01981 -1.91454 Item Value Threshold Converged? Maximum Force 0.006369 0.000450 NO RMS Force 0.002982 0.000300 NO Maximum Displacement 0.050646 0.001800 NO RMS Displacement 0.024063 0.001200 NO Predicted change in Energy=-9.505608D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.002378 0.210590 0.004657 2 13 0 1.405935 2.617039 0.000928 3 17 0 -0.933060 2.548231 -0.001220 4 17 0 -1.714286 -0.418027 1.872585 5 17 0 -1.710267 -0.422810 -1.863403 6 17 0 2.030074 3.319747 1.875426 7 35 0 1.484619 0.124400 0.003594 8 35 0 2.101895 3.397236 -2.015102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.404553 0.000000 3 Cl 2.338676 2.340008 0.000000 4 Cl 2.095502 4.738196 3.594461 0.000000 5 Cl 2.095698 4.735729 3.591499 3.735993 0.000000 6 Cl 4.728890 2.096925 3.591267 5.290670 6.478868 7 Br 2.488490 2.493882 3.423471 3.744375 3.740644 8 Br 4.885760 2.271000 3.739984 6.650833 5.398921 6 7 8 6 Cl 0.000000 7 Br 3.743196 0.000000 8 Br 3.891963 3.894563 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 -2.003379 -0.267400 -0.234691 2 13 0 1.299471 0.556882 -0.182554 3 17 0 -0.307633 0.064702 -1.810623 4 17 0 -3.373315 1.309024 -0.405842 5 17 0 -2.469577 -2.310343 -0.203133 6 17 0 1.757148 2.598449 -0.322670 7 35 0 -0.406122 0.230625 1.607406 8 35 0 2.801499 -1.145322 -0.120471 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5418080 0.2745020 0.2396552 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 788.3003721956 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: "\\icnas3.cc.ic.ac.uk\hc1312\Desktop\project\Isomer_2\AL2BR2CL4_ISO2_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000814 0.000027 0.001638 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) = -2352.41002041 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 0.002464768 0.007362536 -0.000158019 2 13 -0.007745474 -0.003064891 0.001693401 3 17 0.003879494 -0.004096661 0.000143255 4 17 -0.000787530 -0.001022629 -0.002303581 5 17 -0.000849865 -0.001041192 0.002357568 6 17 0.001028475 0.000782734 -0.002208536 7 35 0.000404523 -0.000401831 0.000132762 8 35 0.001605610 0.001481933 0.000343150 ------------------------------------------------------------------- Cartesian Forces: Max 0.007745474 RMS 0.002817607 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004513586 RMS 0.001944273 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=-9.51D-04 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 2.1518D+00 3.8021D-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 --- 0.04668 0.08026 0.10317 0.10778 0.15571 Eigenvalues --- 0.16642 0.17088 0.17098 0.18375 0.18418 Eigenvalues --- 0.18457 0.18919 0.19885 0.20463 0.20746 Eigenvalues --- 0.28687 1.26346 2.71790 RFO step: Lambda=-6.17302437D-04 EMin= 4.66788299D-02 Quartic linear search produced a step of 0.74841. Iteration 1 RMS(Cart)= 0.02385314 RMS(Int)= 0.00051737 Iteration 2 RMS(Cart)= 0.00040854 RMS(Int)= 0.00028735 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00028735 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.41946 -0.00451 0.00587 -0.03134 -0.02542 4.39404 R2 3.95992 -0.00148 -0.00279 -0.00131 -0.00409 3.95583 R3 3.96030 -0.00150 -0.00295 -0.00148 -0.00443 3.95586 R4 4.70256 -0.00036 -0.03692 0.01105 -0.02592 4.67664 R5 4.42197 -0.00432 0.00590 -0.03134 -0.02539 4.39659 R6 3.96261 -0.00141 -0.00286 -0.00134 -0.00420 3.95841 R7 4.71275 -0.00037 -0.03673 0.01060 -0.02619 4.68657 R8 4.29157 0.00070 0.00162 0.00770 0.00933 4.30090 A1 1.88826 0.00140 0.00553 0.00836 0.01348 1.90175 A2 1.88586 0.00157 0.00626 0.00900 0.01483 1.90069 A3 1.57579 0.00112 0.02267 -0.00255 0.01986 1.59565 A4 2.20081 -0.00423 -0.03007 -0.01823 -0.04831 2.15250 A5 1.90659 0.00086 0.00630 0.00400 0.00987 1.91646 A6 1.90364 0.00106 0.00732 0.00477 0.01163 1.91527 A7 1.88409 0.00139 0.00570 0.00836 0.01367 1.89776 A8 1.57294 0.00108 0.02256 -0.00246 0.01984 1.59278 A9 1.89190 0.00162 0.00564 0.00952 0.01473 1.90663 A10 1.90139 0.00081 0.00609 0.00398 0.00964 1.91103 A11 2.19842 -0.00419 -0.02927 -0.01871 -0.04800 2.15042 A12 1.91204 0.00106 0.00700 0.00490 0.01145 1.92348 A13 1.62985 -0.00025 -0.03339 0.01200 -0.02087 1.60898 A14 1.50460 -0.00195 -0.01184 -0.00699 -0.01882 1.48577 D1 1.92526 0.00157 0.01519 0.00490 0.02045 1.94570 D2 -1.92484 -0.00162 -0.01581 -0.00480 -0.02098 -1.94582 D3 -0.00151 0.00009 0.00021 0.00049 0.00072 -0.00078 D4 0.00142 -0.00008 -0.00018 -0.00047 -0.00068 0.00074 D5 -1.90820 -0.00211 -0.01490 -0.00895 -0.02416 -1.93236 D6 1.90809 0.00213 0.01529 0.00878 0.02441 1.93251 D7 -1.91824 -0.00148 -0.01475 -0.00486 -0.01996 -1.93819 D8 0.00150 -0.00009 -0.00021 -0.00049 -0.00072 0.00078 D9 1.93350 0.00162 0.01557 0.00505 0.02099 1.95449 D10 -0.00141 0.00008 0.00018 0.00047 0.00068 -0.00074 D11 1.90206 0.00205 0.01479 0.00896 0.02404 1.92610 D12 -1.91454 -0.00219 -0.01483 -0.00940 -0.02456 -1.93910 Item Value Threshold Converged? Maximum Force 0.004514 0.000450 NO RMS Force 0.001944 0.000300 NO Maximum Displacement 0.050301 0.001800 NO RMS Displacement 0.023979 0.001200 NO Predicted change in Energy=-6.240026D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.985467 0.229989 0.004851 2 13 0 1.385140 2.599131 0.000478 3 17 0 -0.941012 2.554783 -0.000730 4 17 0 -1.724331 -0.431798 1.848263 5 17 0 -1.722699 -0.438586 -1.836785 6 17 0 2.043143 3.328816 1.850442 7 35 0 1.486913 0.121199 0.004572 8 35 0 2.120843 3.412871 -1.993626 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.351511 0.000000 3 Cl 2.325226 2.326574 0.000000 4 Cl 2.093335 4.719073 3.598893 0.000000 5 Cl 2.093353 4.718254 3.597554 3.685055 0.000000 6 Cl 4.709715 2.094702 3.595991 5.323165 6.478467 7 Br 2.474772 2.480024 3.437612 3.743941 3.742401 8 Br 4.875840 2.275936 3.752720 6.657849 5.443449 6 7 8 6 Cl 0.000000 7 Br 3.742383 0.000000 8 Br 3.845772 3.902534 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 -1.982280 -0.250468 -0.236139 2 13 0 1.275071 0.536862 -0.187151 3 17 0 -0.309842 0.058342 -1.821781 4 17 0 -3.376422 1.301720 -0.406814 5 17 0 -2.513906 -2.274807 -0.196694 6 17 0 1.794960 2.561245 -0.326311 7 35 0 -0.407459 0.236145 1.609842 8 35 0 2.809811 -1.142249 -0.116128 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5490063 0.2722806 0.2398004 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 790.1058555763 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: "\\icnas3.cc.ic.ac.uk\hc1312\Desktop\project\Isomer_2\AL2BR2CL4_ISO2_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001430 0.000097 0.002746 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) = -2352.41081966 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 -0.000767975 0.004022165 -0.000069238 2 13 -0.003972034 0.000642714 0.000032108 3 17 0.003744365 -0.003863879 0.000066006 4 17 -0.000347620 -0.000449268 -0.000660266 5 17 -0.000371042 -0.000447636 0.000684528 6 17 0.000472411 0.000364323 -0.000683022 7 35 0.000762821 -0.000666354 0.000046544 8 35 0.000479074 0.000397935 0.000583340 ------------------------------------------------------------------- Cartesian Forces: Max 0.004022165 RMS 0.001659087 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003236121 RMS 0.001056063 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= 2.1518D+00 3.5909D-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 --- 0.04792 0.06192 0.10245 0.10781 0.13353 Eigenvalues --- 0.16403 0.17088 0.17098 0.18564 0.18614 Eigenvalues --- 0.18643 0.18749 0.19233 0.20234 0.20605 Eigenvalues --- 0.29118 1.25902 2.71020 RFO step: Lambda=-2.60873795D-04 EMin= 4.79195997D-02 Quartic linear search produced a step of 0.42664. Iteration 1 RMS(Cart)= 0.01581717 RMS(Int)= 0.00014750 Iteration 2 RMS(Cart)= 0.00014288 RMS(Int)= 0.00008539 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008539 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.39404 -0.00324 -0.01084 -0.02320 -0.03404 4.36000 R2 3.95583 -0.00032 -0.00175 0.00041 -0.00134 3.95449 R3 3.95586 -0.00033 -0.00189 0.00034 -0.00155 3.95432 R4 4.67664 0.00088 -0.01106 0.01967 0.00860 4.68524 R5 4.39659 -0.00313 -0.01083 -0.02321 -0.03404 4.36255 R6 3.95841 -0.00033 -0.00179 0.00026 -0.00153 3.95689 R7 4.68657 0.00078 -0.01117 0.01924 0.00807 4.69463 R8 4.30090 -0.00021 0.00398 -0.00379 0.00019 4.30109 A1 1.90175 0.00076 0.00575 0.00419 0.00984 1.91159 A2 1.90069 0.00081 0.00633 0.00439 0.01060 1.91129 A3 1.59565 -0.00084 0.00847 -0.00723 0.00116 1.59681 A4 2.15250 -0.00157 -0.02061 -0.00457 -0.02518 2.12732 A5 1.91646 0.00051 0.00421 0.00123 0.00531 1.92177 A6 1.91527 0.00058 0.00496 0.00146 0.00627 1.92154 A7 1.89776 0.00079 0.00583 0.00431 0.01004 1.90780 A8 1.59278 -0.00084 0.00846 -0.00712 0.00126 1.59404 A9 1.90663 0.00088 0.00629 0.00495 0.01112 1.91775 A10 1.91103 0.00052 0.00411 0.00144 0.00542 1.91644 A11 2.15042 -0.00167 -0.02048 -0.00541 -0.02589 2.12453 A12 1.92348 0.00061 0.00488 0.00160 0.00634 1.92982 A13 1.60898 0.00177 -0.00890 0.01682 0.00802 1.61700 A14 1.48577 -0.00009 -0.00803 -0.00246 -0.01043 1.47534 D1 1.94570 0.00038 0.00872 -0.00051 0.00833 1.95404 D2 -1.94582 -0.00040 -0.00895 0.00071 -0.00837 -1.95419 D3 -0.00078 0.00003 0.00031 0.00024 0.00056 -0.00022 D4 0.00074 -0.00003 -0.00029 -0.00023 -0.00053 0.00021 D5 -1.93236 -0.00060 -0.01031 -0.00209 -0.01248 -1.94484 D6 1.93251 0.00061 0.01042 0.00188 0.01239 1.94489 D7 -1.93819 -0.00039 -0.00851 0.00021 -0.00842 -1.94662 D8 0.00078 -0.00003 -0.00031 -0.00024 -0.00056 0.00022 D9 1.95449 0.00044 0.00895 -0.00045 0.00863 1.96312 D10 -0.00074 0.00003 0.00029 0.00023 0.00053 -0.00021 D11 1.92610 0.00063 0.01026 0.00233 0.01266 1.93876 D12 -1.93910 -0.00068 -0.01048 -0.00250 -0.01308 -1.95218 Item Value Threshold Converged? Maximum Force 0.003236 0.000450 NO RMS Force 0.001056 0.000300 NO Maximum Displacement 0.029820 0.001800 NO RMS Displacement 0.015822 0.001200 NO Predicted change in Energy=-2.125091D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.984222 0.237335 0.004820 2 13 0 1.376994 2.597270 -0.000395 3 17 0 -0.930952 2.543926 -0.000591 4 17 0 -1.737919 -0.440579 1.835518 5 17 0 -1.737723 -0.448542 -1.822885 6 17 0 2.052164 3.342693 1.836146 7 35 0 1.492115 0.115651 0.004895 8 35 0 2.132075 3.428651 -1.980043 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.338362 0.000000 3 Cl 2.307212 2.308562 0.000000 4 Cl 2.092625 4.722476 3.595798 0.000000 5 Cl 2.092534 4.722277 3.595344 3.658411 0.000000 6 Cl 4.713453 2.093894 3.593134 5.355173 6.490394 7 Br 2.479325 2.484293 3.430423 3.754156 3.753791 8 Br 4.882160 2.276038 3.752746 6.671304 5.480207 6 7 8 6 Cl 0.000000 7 Br 3.752457 0.000000 8 Br 3.817994 3.914780 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 -1.979211 -0.240562 -0.241255 2 13 0 1.269980 0.524348 -0.193015 3 17 0 -0.311368 0.054439 -1.807940 4 17 0 -3.382767 1.301817 -0.414986 5 17 0 -2.548761 -2.253618 -0.197523 6 17 0 1.827214 2.537750 -0.334766 7 35 0 -0.408968 0.241039 1.616014 8 35 0 2.817157 -1.143205 -0.116466 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5533883 0.2701207 0.2390306 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 790.9983132751 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: "\\icnas3.cc.ic.ac.uk\hc1312\Desktop\project\Isomer_2\AL2BR2CL4_ISO2_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001066 0.000098 0.002260 Ang= 0.29 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.41107191 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 -0.000563127 0.000748470 0.000002823 2 13 -0.000663027 0.000523462 -0.000196799 3 17 0.001333581 -0.001425319 0.000020420 4 17 -0.000085744 -0.000082133 0.000073459 5 17 -0.000093205 -0.000072904 -0.000079963 6 17 0.000104495 0.000108721 0.000050696 7 35 -0.000077412 0.000146305 0.000006048 8 35 0.000044439 0.000053397 0.000123316 ------------------------------------------------------------------- Cartesian Forces: Max 0.001425319 RMS 0.000481003 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001158212 RMS 0.000395651 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=-2.13D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 7.38D-02 DXNew= 2.1518D+00 2.2128D-01 Trust test= 1.19D+00 RLast= 7.38D-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 0.10759 0.10864 Eigenvalues --- 0.16329 0.17088 0.17098 0.18593 0.18642 Eigenvalues --- 0.18654 0.18682 0.19243 0.20161 0.20566 Eigenvalues --- 0.29108 1.25718 2.70941 RFO step: Lambda=-3.00250941D-05 EMin= 4.37061071D-02 Quartic linear search produced a step of 0.23947. Iteration 1 RMS(Cart)= 0.00541492 RMS(Int)= 0.00001470 Iteration 2 RMS(Cart)= 0.00002158 RMS(Int)= 0.00000705 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000705 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.36000 -0.00092 -0.00815 -0.00442 -0.01257 4.34743 R2 3.95449 0.00012 -0.00032 0.00101 0.00069 3.95518 R3 3.95432 0.00013 -0.00037 0.00107 0.00070 3.95502 R4 4.68524 0.00024 0.00206 0.00102 0.00307 4.68832 R5 4.36255 -0.00084 -0.00815 -0.00440 -0.01255 4.35000 R6 3.95689 0.00012 -0.00037 0.00106 0.00069 3.95758 R7 4.69463 0.00017 0.00193 0.00093 0.00286 4.69749 R8 4.30109 -0.00007 0.00005 0.00027 0.00031 4.30140 A1 1.91159 0.00020 0.00236 -0.00006 0.00229 1.91388 A2 1.91129 0.00020 0.00254 -0.00018 0.00236 1.91364 A3 1.59681 -0.00086 0.00028 -0.00601 -0.00573 1.59107 A4 2.12732 -0.00014 -0.00603 0.00382 -0.00221 2.12511 A5 1.92177 0.00020 0.00127 -0.00008 0.00118 1.92295 A6 1.92154 0.00021 0.00150 -0.00020 0.00130 1.92284 A7 1.90780 0.00022 0.00240 -0.00003 0.00237 1.91017 A8 1.59404 -0.00086 0.00030 -0.00598 -0.00568 1.58837 A9 1.91775 0.00026 0.00266 0.00018 0.00284 1.92058 A10 1.91644 0.00022 0.00130 -0.00002 0.00127 1.91771 A11 2.12453 -0.00024 -0.00620 0.00330 -0.00290 2.12163 A12 1.92982 0.00025 0.00152 0.00001 0.00152 1.93134 A13 1.61700 0.00116 0.00192 0.00760 0.00955 1.62655 A14 1.47534 0.00056 -0.00250 0.00438 0.00186 1.47720 D1 1.95404 -0.00008 0.00200 -0.00246 -0.00046 1.95358 D2 -1.95419 0.00008 -0.00200 0.00260 0.00059 -1.95360 D3 -0.00022 0.00001 0.00013 0.00000 0.00014 -0.00009 D4 0.00021 -0.00001 -0.00013 0.00000 -0.00013 0.00008 D5 -1.94484 0.00009 -0.00299 0.00250 -0.00049 -1.94533 D6 1.94489 -0.00010 0.00297 -0.00265 0.00032 1.94522 D7 -1.94662 0.00006 -0.00202 0.00233 0.00031 -1.94630 D8 0.00022 -0.00001 -0.00013 0.00000 -0.00014 0.00009 D9 1.96312 -0.00004 0.00207 -0.00236 -0.00029 1.96284 D10 -0.00021 0.00001 0.00013 0.00000 0.00013 -0.00008 D11 1.93876 -0.00006 0.00303 -0.00240 0.00064 1.93940 D12 -1.95218 0.00003 -0.00313 0.00228 -0.00086 -1.95304 Item Value Threshold Converged? Maximum Force 0.001158 0.000450 NO RMS Force 0.000396 0.000300 NO Maximum Displacement 0.015362 0.001800 NO RMS Displacement 0.005407 0.001200 NO Predicted change in Energy=-2.509059D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.987191 0.236133 0.004856 2 13 0 1.377912 2.599995 -0.000669 3 17 0 -0.923114 2.535797 -0.000538 4 17 0 -1.742713 -0.442859 1.834819 5 17 0 -1.742733 -0.450948 -1.821979 6 17 0 2.054596 3.347716 1.834795 7 35 0 1.490886 0.116763 0.004943 8 35 0 2.134888 3.433809 -1.978762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.343888 0.000000 3 Cl 2.300563 2.301922 0.000000 4 Cl 2.092990 4.729300 3.593421 0.000000 5 Cl 2.092905 4.729043 3.593059 3.656806 0.000000 6 Cl 4.720497 2.094259 3.590880 5.365447 6.497812 7 Br 2.480951 2.485807 3.417478 3.757364 3.757158 8 Br 4.889504 2.276205 3.751156 6.678903 5.491071 6 7 8 6 Cl 0.000000 7 Br 3.755688 0.000000 8 Br 3.815374 3.918242 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 -1.982906 -0.239164 -0.242354 2 13 0 1.272654 0.522784 -0.193887 3 17 0 -0.312283 0.055044 -1.796397 4 17 0 -3.386401 1.303687 -0.416773 5 17 0 -2.557308 -2.251240 -0.199217 6 17 0 1.835215 2.535046 -0.336171 7 35 0 -0.409399 0.241291 1.614620 8 35 0 2.820441 -1.144440 -0.117574 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5547048 0.2695676 0.2384683 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 791.0917628742 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: "\\icnas3.cc.ic.ac.uk\hc1312\Desktop\project\Isomer_2\AL2BR2CL4_ISO2_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000013 -0.000005 0.000487 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) = -2352.41109796 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 -0.000167144 -0.000196454 0.000008716 2 13 0.000264604 0.000123505 -0.000121152 3 17 -0.000088670 0.000012844 0.000006311 4 17 -0.000028944 -0.000004938 -0.000006360 5 17 -0.000032414 0.000007623 0.000000718 6 17 0.000018315 0.000046858 -0.000012837 7 35 0.000057425 -0.000000102 -0.000001727 8 35 -0.000023172 0.000010664 0.000126330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000264604 RMS 0.000091113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000184706 RMS 0.000088634 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=-2.51D-05 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 2.33D-02 DXNew= 2.1518D+00 6.9799D-02 Trust test= 1.04D+00 RLast= 2.33D-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 0.10150 0.10416 0.10779 Eigenvalues --- 0.16356 0.17088 0.17098 0.18491 0.18553 Eigenvalues --- 0.18617 0.18643 0.19129 0.20188 0.20584 Eigenvalues --- 0.28264 1.25746 2.71082 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 RFO step: Lambda=-5.80090015D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04822 -0.04822 Iteration 1 RMS(Cart)= 0.00092708 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 4.34743 0.00011 -0.00061 0.00097 0.00036 4.34779 R2 3.95518 0.00001 0.00003 -0.00013 -0.00010 3.95508 R3 3.95502 0.00001 0.00003 -0.00012 -0.00009 3.95493 R4 4.68832 0.00014 0.00015 0.00177 0.00192 4.69024 R5 4.35000 0.00018 -0.00061 0.00099 0.00039 4.35039 R6 3.95758 0.00001 0.00003 -0.00009 -0.00005 3.95752 R7 4.69749 0.00008 0.00014 0.00174 0.00187 4.69937 R8 4.30140 -0.00011 0.00002 -0.00105 -0.00103 4.30037 A1 1.91388 0.00002 0.00011 -0.00019 -0.00008 1.91380 A2 1.91364 0.00001 0.00011 -0.00025 -0.00014 1.91350 A3 1.59107 -0.00018 -0.00028 -0.00060 -0.00088 1.59020 A4 2.12511 -0.00004 -0.00011 0.00042 0.00031 2.12543 A5 1.92295 0.00008 0.00006 0.00018 0.00024 1.92319 A6 1.92284 0.00008 0.00006 0.00015 0.00021 1.92305 A7 1.91017 0.00003 0.00011 -0.00015 -0.00004 1.91013 A8 1.58837 -0.00018 -0.00027 -0.00059 -0.00087 1.58750 A9 1.92058 0.00005 0.00014 -0.00007 0.00007 1.92065 A10 1.91771 0.00009 0.00006 0.00021 0.00027 1.91799 A11 2.12163 -0.00011 -0.00014 0.00013 -0.00001 2.12163 A12 1.93134 0.00010 0.00007 0.00026 0.00034 1.93168 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 1.95358 0.00002 -0.00002 -0.00007 -0.00009 1.95349 D2 -1.95360 -0.00001 0.00003 0.00012 0.00015 -1.95345 D3 -0.00009 0.00000 0.00001 0.00000 0.00001 -0.00008 D4 0.00008 0.00000 -0.00001 0.00000 -0.00001 0.00007 D5 -1.94533 0.00004 -0.00002 0.00042 0.00039 -1.94493 D6 1.94522 -0.00005 0.00002 -0.00049 -0.00048 1.94474 D7 -1.94630 -0.00003 0.00002 0.00002 0.00004 -1.94627 D8 0.00009 0.00000 -0.00001 0.00000 -0.00001 0.00008 D9 1.96284 0.00004 -0.00001 0.00003 0.00002 1.96285 D10 -0.00008 0.00000 0.00001 0.00000 0.00001 -0.00007 D11 1.93940 -0.00002 0.00003 -0.00036 -0.00033 1.93907 D12 -1.95304 0.00001 -0.00004 0.00027 0.00023 -1.95280 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=-7.025437D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.987908 0.235186 0.004868 2 13 0 1.378792 2.600649 -0.000806 3 17 0 -0.922398 2.535000 -0.000599 4 17 0 -1.743630 -0.443108 1.834946 5 17 0 -1.743670 -0.451199 -1.822084 6 17 0 2.054980 3.348780 1.834642 7 35 0 1.491215 0.116400 0.004905 8 35 0 2.135151 3.434697 -1.978407 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.346150 0.000000 3 Cl 2.300753 2.302127 0.000000 4 Cl 2.092938 4.731170 3.593435 0.000000 5 Cl 2.092857 4.730814 3.593004 3.657039 0.000000 6 Cl 4.722469 2.094230 3.590979 5.367295 6.499325 7 Br 2.481967 2.486798 3.416897 3.758501 3.758262 8 Br 4.891191 2.275658 3.750971 6.680118 5.492711 6 7 8 6 Cl 0.000000 7 Br 3.756867 0.000000 8 Br 3.814859 3.919091 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 -1.984191 -0.238966 -0.242258 2 13 0 1.273805 0.522495 -0.193701 3 17 0 -0.312349 0.054888 -1.795339 4 17 0 -3.386935 1.304401 -0.417511 5 17 0 -2.558757 -2.250956 -0.199591 6 17 0 1.836868 2.534530 -0.336790 7 35 0 -0.409502 0.241477 1.615076 8 35 0 2.820787 -1.144750 -0.117807 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5547010 0.2694236 0.2383606 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 790.9907410616 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: "\\icnas3.cc.ic.ac.uk\hc1312\Desktop\project\Isomer_2\AL2BR2CL4_ISO2_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000032 0.000006 0.000112 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 -0.000009403 -0.000115281 0.000007418 2 13 0.000157622 -0.000061180 -0.000012861 3 17 -0.000111142 0.000036540 0.000007219 4 17 -0.000025178 -0.000017860 -0.000006972 5 17 -0.000028971 -0.000006221 0.000001406 6 17 0.000023567 0.000036571 -0.000007808 7 35 -0.000030352 0.000078935 -0.000000657 8 35 0.000023858 0.000048496 0.000012256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157622 RMS 0.000054000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000153932 RMS 0.000054846 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=-7.03D-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 --- 0.05765 0.06314 0.09842 0.10714 0.10778 Eigenvalues --- 0.14071 0.16429 0.17088 0.17102 0.18547 Eigenvalues --- 0.18610 0.18640 0.19029 0.20198 0.20410 Eigenvalues --- 0.21844 1.25680 2.70937 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 RFO step: Lambda=-2.70029258D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.42413 -0.41795 -0.00618 Iteration 1 RMS(Cart)= 0.00099622 RMS(Int)= 0.00000020 Iteration 2 RMS(Cart)= 0.00000016 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34779 0.00008 0.00008 0.00060 0.00067 4.34847 R2 3.95508 0.00001 -0.00004 0.00001 -0.00002 3.95506 R3 3.95493 0.00001 -0.00003 0.00002 -0.00001 3.95492 R4 4.69024 0.00002 0.00083 -0.00071 0.00012 4.69036 R5 4.35039 0.00015 0.00009 0.00063 0.00072 4.35111 R6 3.95752 0.00001 -0.00002 0.00005 0.00003 3.95755 R7 4.69937 -0.00003 0.00081 -0.00075 0.00006 4.69943 R8 4.30037 0.00002 -0.00044 0.00037 -0.00006 4.30031 A1 1.91380 0.00002 -0.00002 0.00008 0.00006 1.91385 A2 1.91350 0.00002 -0.00004 0.00003 -0.00001 1.91349 A3 1.59020 -0.00010 -0.00041 -0.00044 -0.00085 1.58935 A4 2.12543 -0.00005 0.00012 -0.00036 -0.00024 2.12519 A5 1.92319 0.00005 0.00011 0.00035 0.00045 1.92364 A6 1.92305 0.00005 0.00010 0.00034 0.00043 1.92349 A7 1.91013 0.00003 0.00000 0.00009 0.00009 1.91022 A8 1.58750 -0.00010 -0.00040 -0.00044 -0.00084 1.58665 A9 1.92065 0.00004 0.00005 0.00021 0.00026 1.92091 A10 1.91799 0.00006 0.00012 0.00036 0.00048 1.91847 A11 2.12163 -0.00009 -0.00002 -0.00062 -0.00064 2.12098 A12 1.93168 0.00007 0.00015 0.00047 0.00062 1.93231 A13 1.62779 0.00008 0.00059 0.00018 0.00077 1.62857 A14 1.47770 0.00012 0.00022 0.00070 0.00092 1.47862 D1 1.95349 0.00002 -0.00004 0.00023 0.00018 1.95367 D2 -1.95345 -0.00002 0.00007 -0.00018 -0.00011 -1.95356 D3 -0.00008 0.00000 0.00000 0.00002 0.00002 -0.00006 D4 0.00007 0.00000 0.00000 -0.00001 -0.00002 0.00005 D5 -1.94493 0.00000 0.00016 0.00002 0.00019 -1.94475 D6 1.94474 -0.00002 -0.00020 -0.00010 -0.00031 1.94443 D7 -1.94627 -0.00003 0.00002 -0.00024 -0.00022 -1.94649 D8 0.00008 0.00000 0.00000 -0.00002 -0.00002 0.00006 D9 1.96285 0.00004 0.00001 0.00035 0.00036 1.96321 D10 -0.00007 0.00000 0.00000 0.00001 0.00002 -0.00005 D11 1.93907 0.00000 -0.00014 0.00000 -0.00014 1.93893 D12 -1.95280 -0.00001 0.00009 -0.00011 -0.00002 -1.95282 Item Value Threshold Converged? Maximum Force 0.000154 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.002259 0.001800 NO RMS Displacement 0.000996 0.001200 YES Predicted change in Energy=-3.700277D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.988378 0.234271 0.004924 2 13 0 1.379563 2.600978 -0.000920 3 17 0 -0.921982 2.534415 -0.000620 4 17 0 -1.744610 -0.443779 1.834869 5 17 0 -1.744671 -0.451849 -1.821900 6 17 0 2.055703 3.349830 1.834267 7 35 0 1.490865 0.116647 0.004917 8 35 0 2.136041 3.435893 -1.978072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.347907 0.000000 3 Cl 2.301109 2.302507 0.000000 4 Cl 2.092925 4.732983 3.593797 0.000000 5 Cl 2.092851 4.732500 3.593279 3.656778 0.000000 6 Cl 4.724366 2.094244 3.591423 5.369716 6.501012 7 Br 2.482032 2.486831 3.415767 3.759136 3.758875 8 Br 4.893327 2.275625 3.751597 6.682052 5.495348 6 7 8 6 Cl 0.000000 7 Br 3.757531 0.000000 8 Br 3.814156 3.919935 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 -1.985378 -0.238654 -0.241874 2 13 0 1.274575 0.522154 -0.193299 3 17 0 -0.312607 0.054836 -1.794550 4 17 0 -3.387838 1.304889 -0.417706 5 17 0 -2.560690 -2.250436 -0.199716 6 17 0 1.838725 2.533858 -0.336971 7 35 0 -0.409651 0.241543 1.614729 8 35 0 2.821692 -1.144943 -0.117893 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5548934 0.2692495 0.2382187 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 790.8869933307 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: "\\icnas3.cc.ic.ac.uk\hc1312\Desktop\project\Isomer_2\AL2BR2CL4_ISO2_OPT1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000011 0.000000 0.000105 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 0.000007939 -0.000020366 0.000004918 2 13 0.000070649 -0.000070158 0.000002645 3 17 -0.000100610 0.000035669 0.000005250 4 17 -0.000009764 -0.000019574 -0.000005868 5 17 -0.000013655 -0.000009145 0.000001001 6 17 0.000017748 0.000014987 -0.000004992 7 35 0.000008872 0.000038875 -0.000002439 8 35 0.000018820 0.000029712 -0.000000516 ------------------------------------------------------------------- Cartesian Forces: Max 0.000100610 RMS 0.000032931 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000101649 RMS 0.000025888 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= -4.58D-07 DEPred=-3.70D-07 R= 1.24D+00 Trust test= 1.24D+00 RLast= 2.41D-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 --- 0.05114 0.06138 0.07961 0.10772 0.11187 Eigenvalues --- 0.12081 0.16498 0.17088 0.17102 0.18548 Eigenvalues --- 0.18605 0.18640 0.19044 0.20123 0.20236 Eigenvalues --- 0.21095 1.25627 2.70714 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 RFO step: Lambda=-6.83739616D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.65057 -0.83004 0.14773 0.03174 Iteration 1 RMS(Cart)= 0.00059653 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 4.34847 0.00004 0.00077 -0.00003 0.00074 4.34920 R2 3.95506 0.00001 -0.00002 0.00003 0.00001 3.95507 R3 3.95492 0.00001 -0.00001 0.00003 0.00002 3.95493 R4 4.69036 0.00002 -0.00036 0.00020 -0.00016 4.69020 R5 4.35111 0.00010 0.00080 -0.00001 0.00079 4.35189 R6 3.95755 0.00001 0.00001 0.00002 0.00003 3.95757 R7 4.69943 -0.00003 -0.00039 0.00016 -0.00023 4.69920 R8 4.30031 0.00002 0.00013 -0.00003 0.00010 4.30041 A1 1.91385 0.00002 -0.00002 0.00015 0.00014 1.91399 A2 1.91349 0.00001 -0.00006 0.00013 0.00008 1.91357 A3 1.58935 -0.00001 -0.00021 0.00010 -0.00012 1.58923 A4 2.12519 -0.00003 -0.00014 -0.00036 -0.00050 2.12468 A5 1.92364 0.00001 0.00021 0.00006 0.00027 1.92391 A6 1.92349 0.00001 0.00020 0.00005 0.00025 1.92374 A7 1.91022 0.00001 -0.00001 0.00014 0.00013 1.91035 A8 1.58665 -0.00001 -0.00021 0.00010 -0.00011 1.58654 A9 1.92091 0.00002 0.00007 0.00018 0.00024 1.92116 A10 1.91847 0.00001 0.00022 0.00007 0.00029 1.91876 A11 2.12098 -0.00005 -0.00033 -0.00044 -0.00076 2.12022 A12 1.93231 0.00002 0.00030 0.00011 0.00041 1.93271 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 1.95367 0.00001 0.00015 0.00013 0.00028 1.95396 D2 -1.95356 -0.00001 -0.00012 -0.00011 -0.00022 -1.95378 D3 -0.00006 0.00000 0.00001 0.00001 0.00002 -0.00004 D4 0.00005 0.00000 -0.00001 -0.00001 -0.00001 0.00004 D5 -1.94475 -0.00002 0.00007 -0.00022 -0.00016 -1.94491 D6 1.94443 0.00001 -0.00012 0.00018 0.00006 1.94450 D7 -1.94649 -0.00002 -0.00016 -0.00014 -0.00030 -1.94679 D8 0.00006 0.00000 -0.00001 -0.00001 -0.00002 0.00004 D9 1.96321 0.00002 0.00024 0.00018 0.00042 1.96363 D10 -0.00005 0.00000 0.00001 0.00001 0.00001 -0.00004 D11 1.93893 0.00002 -0.00005 0.00021 0.00015 1.93909 D12 -1.95282 -0.00002 -0.00003 -0.00025 -0.00027 -1.95310 Item Value Threshold Converged? Maximum Force 0.000102 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001361 0.001800 YES RMS Displacement 0.000597 0.001200 YES Predicted change in Energy=-1.134936D-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) 2.0929 -DE/DX = 0.0 ! ! R3 R(1,5) 2.0929 -DE/DX = 0.0 ! ! R4 R(1,7) 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) 2.4868 -DE/DX = 0.0 ! ! R8 R(2,8) 2.2756 -DE/DX = 0.0 ! ! A1 A(3,1,4) 109.6558 -DE/DX = 0.0 ! ! A2 A(3,1,5) 109.635 -DE/DX = 0.0 ! ! A3 A(3,1,7) 91.0628 -DE/DX = 0.0 ! ! A4 A(4,1,5) 121.7641 -DE/DX = 0.0 ! ! A5 A(4,1,7) 110.2166 -DE/DX = 0.0 ! ! A6 A(5,1,7) 110.2077 -DE/DX = 0.0 ! ! A7 A(3,2,6) 109.4476 -DE/DX = 0.0 ! ! A8 A(3,2,7) 90.9086 -DE/DX = 0.0 ! ! A9 A(3,2,8) 110.0602 -DE/DX = 0.0 ! ! A10 A(6,2,7) 109.9201 -DE/DX = 0.0 ! ! A11 A(6,2,8) 121.5233 -DE/DX = -0.0001 ! ! A12 A(7,2,8) 110.713 -DE/DX = 0.0 ! ! A13 A(1,3,2) 93.3101 -DE/DX = 0.0 ! ! A14 A(1,7,2) 84.7185 -DE/DX = 0.0 ! ! D1 D(4,1,3,2) 111.9372 -DE/DX = 0.0 ! ! D2 D(5,1,3,2) -111.9306 -DE/DX = 0.0 ! ! D3 D(7,1,3,2) -0.0032 -DE/DX = 0.0 ! ! D4 D(3,1,7,2) 0.003 -DE/DX = 0.0 ! ! D5 D(4,1,7,2) -111.4259 -DE/DX = 0.0 ! ! D6 D(5,1,7,2) 111.4079 -DE/DX = 0.0 ! ! D7 D(6,2,3,1) -111.5257 -DE/DX = 0.0 ! ! D8 D(7,2,3,1) 0.0032 -DE/DX = 0.0 ! ! D9 D(8,2,3,1) 112.4837 -DE/DX = 0.0 ! ! D10 D(3,2,7,1) -0.003 -DE/DX = 0.0 ! ! D11 D(6,2,7,1) 111.0926 -DE/DX = 0.0 ! ! D12 D(8,2,7,1) -111.8885 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.988378 0.234271 0.004924 2 13 0 1.379563 2.600978 -0.000920 3 17 0 -0.921982 2.534415 -0.000620 4 17 0 -1.744610 -0.443779 1.834869 5 17 0 -1.744671 -0.451849 -1.821900 6 17 0 2.055703 3.349830 1.834267 7 35 0 1.490865 0.116647 0.004917 8 35 0 2.136041 3.435893 -1.978072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.347907 0.000000 3 Cl 2.301109 2.302507 0.000000 4 Cl 2.092925 4.732983 3.593797 0.000000 5 Cl 2.092851 4.732500 3.593279 3.656778 0.000000 6 Cl 4.724366 2.094244 3.591423 5.369716 6.501012 7 Br 2.482032 2.486831 3.415767 3.759136 3.758875 8 Br 4.893327 2.275625 3.751597 6.682052 5.495348 6 7 8 6 Cl 0.000000 7 Br 3.757531 0.000000 8 Br 3.814156 3.919935 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 -1.985378 -0.238654 -0.241874 2 13 0 1.274575 0.522154 -0.193299 3 17 0 -0.312607 0.054836 -1.794550 4 17 0 -3.387838 1.304889 -0.417706 5 17 0 -2.560690 -2.250436 -0.199716 6 17 0 1.838725 2.533858 -0.336971 7 35 0 -0.409651 0.241543 1.614729 8 35 0 2.821692 -1.144943 -0.117893 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5548934 0.2692495 0.2382187 ********************************************************************** 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 -- -101.59196-101.53750-101.53707-101.53700 -56.16137 Alpha occ. eigenvalues -- -56.16104 -9.52765 -9.47127 -9.47083 -9.47078 Alpha occ. eigenvalues -- -7.28577 -7.28468 -7.28131 -7.23091 -7.23047 Alpha occ. eigenvalues -- -7.23042 -7.22622 -7.22601 -7.22579 -7.22573 Alpha occ. eigenvalues -- -7.22558 -7.22553 -4.25039 -4.24902 -2.80432 Alpha occ. eigenvalues -- -2.80357 -2.80319 -2.80230 -2.80173 -2.80025 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 -- -0.06706 -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 0.33237 0.33571 Alpha virt. eigenvalues -- 0.33703 0.34490 0.36734 0.39390 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 0.59652 0.60953 Alpha virt. eigenvalues -- 0.61456 0.62799 0.64021 0.64568 0.65284 Alpha virt. eigenvalues -- 0.66670 0.68801 0.74480 0.81034 0.82834 Alpha virt. eigenvalues -- 0.83897 0.85055 0.85180 0.85417 0.85527 Alpha virt. eigenvalues -- 0.85965 0.87232 0.91803 0.92487 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 11.287597 -0.041182 0.196524 0.418384 0.417760 -0.004826 2 Al -0.041182 11.308516 0.191635 -0.004089 -0.004019 0.413515 3 Cl 0.196524 0.191635 16.896487 -0.018362 -0.018476 -0.018504 4 Cl 0.418384 -0.004089 -0.018362 16.823052 -0.017277 0.000043 5 Cl 0.417760 -0.004019 -0.018476 -0.017277 16.822848 -0.000002 6 Cl -0.004826 0.413515 -0.018504 0.000043 -0.000002 16.829359 7 Br 0.220418 0.216688 -0.048835 -0.017802 -0.017892 -0.017844 8 Br -0.002374 0.443716 -0.018386 -0.000002 0.000021 -0.017177 7 8 1 Al 0.220418 -0.002374 2 Al 0.216688 0.443716 3 Cl -0.048835 -0.018386 4 Cl -0.017802 -0.000002 5 Cl -0.017892 0.000021 6 Cl -0.017844 -0.017177 7 Br 6.802810 -0.017979 8 Br -0.017979 6.761978 Mulliken charges: 1 1 Al 0.507698 2 Al 0.475220 3 Cl -0.162082 4 Cl -0.183946 5 Cl -0.182963 6 Cl -0.184564 7 Br -0.119565 8 Br -0.149797 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.507698 2 Al 0.475220 3 Cl -0.162082 4 Cl -0.183946 5 Cl -0.182963 6 Cl -0.184564 7 Br -0.119565 8 Br -0.149797 Electronic spatial extent (au): = 3151.7475 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1130 Y= 0.0667 Z= -0.0455 Tot= 0.1389 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.2128 YY= -114.3312 ZZ= -103.5565 XY= -0.2038 XZ= -0.3066 YZ= 0.5633 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8460 YY= -2.9643 ZZ= 7.8103 XY= -0.2038 XZ= -0.3066 YZ= 0.5633 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 90.3593 YYY= -34.6358 ZZZ= 48.6239 XYY= 30.2145 XXY= -11.2667 XXZ= 21.1877 XZZ= 26.3881 YZZ= -10.2277 YYZ= 19.2192 XYZ= 0.1750 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3049.6610 YYYY= -1301.0801 ZZZZ= -635.6394 XXXY= -117.4786 XXXZ= -41.7509 YYYX= -138.7898 YYYZ= 17.5373 ZZZX= -32.4259 ZZZY= 18.7348 XXYY= -733.7456 XXZZ= -583.1877 YYZZ= -327.4553 XXYZ= 8.2191 YYXZ= -10.7639 ZZXY= -33.8460 N-N= 7.908869933307D+02 E-N=-7.165830097538D+03 KE= 2.329888256755D+03 1|1| IMPERIAL COLLEGE-CHWS-287|FOpt|RB3LYP|Gen|Al2Br2Cl4|HC1312|20-Oct -2014|0||# opt b3lyp/gen geom=connectivity pseudo=read gfinput||AL2BR2 CL4 ISO2 OPT1||0,1|Al,-0.9883783853,0.2342710073,0.0049239502|Al,1.379 5629001,2.6009782202,-0.0009203217|Cl,-0.9219815906,2.5344152943,-0.00 06197733|Cl,-1.7446102687,-0.4437791059,1.8348688338|Cl,-1.7446706388, -0.4518488392,-1.8219002433|Cl,2.0557032755,3.3498297166,1.8342670914| Br,1.4908651537,0.116646501,0.0049173138|Br,2.136040944,3.4358927257,- 1.9780718408||Version=EM64W-G09RevD.01|State=1-A|HF=-2352.4110993|RMSD =9.359e-009|RMSF=3.293e-005|Dipole=-0.0373321,-0.0157213,0.0366554|Qua drupole=1.1355248,1.1001813,-2.2357061,-4.716587,0.1210371,0.1362612|P G=C01 [X(Al2Br2Cl4)]||@ 0EVERYBODY IS IGNORANT, ONLY ON DIFFERENT SUBJECTS. 0 WILL ROGERS 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 14:10:42 2014.