Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3800. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 23-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\jwy17\Desktop\Inorg Year2\AL2CL4BR2_OPT_BRCis_JWY17.ch k Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt b3lyp/gen geom=connectivity gfinput integral=grid=ultrafine pseu do=read ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,75=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------- Al2Cl4Br2 Opt Cis Br -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 1.98648 -0.23822 -0.24228 Al -1.27463 0.52108 -0.19277 Br -2.82375 -1.14421 -0.11806 Cl 0.31327 0.0543 -1.79465 Cl 3.38915 1.30526 -0.41789 Cl -1.84024 2.53253 -0.3367 Cl 0.40995 0.24145 1.61449 Br 2.64487 -2.53521 -0.19282 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.3011 estimate D2E/DX2 ! ! R2 R(1,5) 2.093 estimate D2E/DX2 ! ! R3 R(1,7) 2.4826 estimate D2E/DX2 ! ! R4 R(1,8) 2.39 estimate D2E/DX2 ! ! R5 R(2,3) 2.2756 estimate D2E/DX2 ! ! R6 R(2,4) 2.3033 estimate D2E/DX2 ! ! R7 R(2,6) 2.0944 estimate D2E/DX2 ! ! R8 R(2,7) 2.4864 estimate D2E/DX2 ! ! A1 A(4,1,5) 109.6915 estimate D2E/DX2 ! ! A2 A(4,1,7) 91.0453 estimate D2E/DX2 ! ! A3 A(4,1,8) 109.6604 estimate D2E/DX2 ! ! A4 A(5,1,7) 110.2341 estimate D2E/DX2 ! ! A5 A(5,1,8) 121.7267 estimate D2E/DX2 ! ! A6 A(7,1,8) 110.1916 estimate D2E/DX2 ! ! A7 A(3,2,4) 110.1105 estimate D2E/DX2 ! ! A8 A(3,2,6) 121.4139 estimate D2E/DX2 ! ! A9 A(3,2,7) 110.7966 estimate D2E/DX2 ! ! A10 A(4,2,6) 109.4512 estimate D2E/DX2 ! ! A11 A(4,2,7) 90.896 estimate D2E/DX2 ! ! A12 A(6,2,7) 109.9336 estimate D2E/DX2 ! ! A13 A(1,4,2) 93.3174 estimate D2E/DX2 ! ! A14 A(1,7,2) 84.7414 estimate D2E/DX2 ! ! D1 D(5,1,4,2) -111.9547 estimate D2E/DX2 ! ! D2 D(7,1,4,2) 0.0034 estimate D2E/DX2 ! ! D3 D(8,1,4,2) 111.9108 estimate D2E/DX2 ! ! D4 D(4,1,7,2) -0.0032 estimate D2E/DX2 ! ! D5 D(5,1,7,2) 111.46 estimate D2E/DX2 ! ! D6 D(8,1,7,2) -111.4257 estimate D2E/DX2 ! ! D7 D(3,2,4,1) -112.5774 estimate D2E/DX2 ! ! D8 D(6,2,4,1) 111.5356 estimate D2E/DX2 ! ! D9 D(7,2,4,1) -0.0034 estimate D2E/DX2 ! ! D10 D(3,2,7,1) 111.9521 estimate D2E/DX2 ! ! D11 D(4,2,7,1) 0.0031 estimate D2E/DX2 ! ! D12 D(6,2,7,1) -111.0934 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 1.986478 -0.238218 -0.242275 2 13 0 -1.274627 0.521076 -0.192766 3 35 0 -2.823749 -1.144208 -0.118056 4 17 0 0.313268 0.054304 -1.794648 5 17 0 3.389150 1.305263 -0.417886 6 17 0 -1.840240 2.532525 -0.336704 7 17 0 0.409949 0.241446 1.614487 8 35 0 2.644871 -2.535210 -0.192825 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.348699 0.000000 3 Br 4.896379 2.275639 0.000000 4 Cl 2.301100 2.303326 3.753434 0.000000 5 Cl 2.093003 4.734601 6.685052 3.594638 0.000000 6 Cl 4.725432 2.094412 3.812278 3.592322 5.372084 7 Cl 2.482556 2.486394 3.921549 3.415636 3.760038 8 Br 2.390000 4.970247 5.643251 3.835074 3.918397 6 7 8 6 Cl 0.000000 7 Cl 3.757598 0.000000 8 Br 6.768963 3.996383 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 1.653567 0.528386 0.000224 2 13 0 -1.694088 0.444803 0.001422 3 35 0 -2.776591 -1.556711 -0.024271 4 17 0 -0.018615 0.459349 -1.579049 5 17 0 2.626234 2.379778 -0.083006 6 17 0 -2.744399 2.255039 -0.078926 7 17 0 -0.017546 0.518213 1.836079 8 35 0 2.866600 -1.530772 -0.022531 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5125394 0.2385736 0.1876556 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 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 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 17 No pseudopotential on this center. 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 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 **** 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 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 **** 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 805.0927454869 Hartrees. Warning! Br atom 3 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 697 LenP2D= 4160. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.49D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230353. 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) = -2352.40475670 A.U. after 12 cycles NFock= 12 Conv=0.25D-08 -V/T= 2.0098 ********************************************************************** 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 -- -101.59981-101.57806-101.54430-101.54180 -56.17696 Alpha occ. eigenvalues -- -56.17150 -9.53528 -9.51006 -9.47791 -9.47545 Alpha occ. eigenvalues -- -7.29339 -7.29243 -7.28887 -7.26809 -7.26789 Alpha occ. eigenvalues -- -7.26395 -7.23767 -7.23516 -7.23281 -7.23261 Alpha occ. eigenvalues -- -7.23038 -7.23016 -4.26157 -4.25790 -2.81575 Alpha occ. eigenvalues -- -2.81484 -2.81303 -2.81193 -2.81112 -2.80939 Alpha occ. eigenvalues -- -0.90707 -0.86456 -0.84250 -0.83989 -0.78330 Alpha occ. eigenvalues -- -0.76860 -0.50749 -0.49996 -0.44567 -0.43496 Alpha occ. eigenvalues -- -0.42419 -0.41030 -0.40337 -0.38996 -0.38504 Alpha occ. eigenvalues -- -0.36890 -0.35840 -0.35530 -0.35457 -0.35246 Alpha occ. eigenvalues -- -0.32604 -0.32264 -0.31580 -0.31364 Alpha virt. eigenvalues -- -0.08637 -0.07201 -0.04045 0.00379 0.00913 Alpha virt. eigenvalues -- 0.01732 0.01956 0.04533 0.08307 0.11553 Alpha virt. eigenvalues -- 0.13001 0.14435 0.14935 0.17118 0.17920 Alpha virt. eigenvalues -- 0.20251 0.28839 0.32312 0.32769 0.32970 Alpha virt. eigenvalues -- 0.34294 0.35554 0.37611 0.37962 0.38709 Alpha virt. eigenvalues -- 0.41767 0.43409 0.44243 0.47904 0.47950 Alpha virt. eigenvalues -- 0.50238 0.50885 0.51140 0.52706 0.53473 Alpha virt. eigenvalues -- 0.53764 0.54066 0.57664 0.59109 0.59797 Alpha virt. eigenvalues -- 0.61610 0.62169 0.63374 0.64017 0.64401 Alpha virt. eigenvalues -- 0.64754 0.68803 0.74267 0.80186 0.80729 Alpha virt. eigenvalues -- 0.81784 0.83856 0.84651 0.84865 0.85094 Alpha virt. eigenvalues -- 0.85143 0.85461 0.87630 0.94207 0.94359 Alpha virt. eigenvalues -- 0.95807 0.96145 1.02300 1.02372 1.06468 Alpha virt. eigenvalues -- 1.10483 1.24615 1.24952 19.04501 19.42039 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.276116 -0.038626 -0.001950 0.194888 0.412033 -0.003501 2 Al -0.038626 11.273961 0.444119 0.194907 -0.003601 0.414468 3 Br -0.001950 0.444119 6.746555 -0.018336 -0.000002 -0.017227 4 Cl 0.194888 0.194907 -0.018336 16.875485 -0.018168 -0.018457 5 Cl 0.412033 -0.003601 -0.000002 -0.018168 16.810724 0.000017 6 Cl -0.003501 0.414468 -0.017227 -0.018457 0.000017 16.817123 7 Cl 0.167655 0.167534 -0.013344 -0.036862 -0.013645 -0.013855 8 Br 0.408204 -0.002816 0.000007 -0.016295 -0.014438 -0.000001 7 8 1 Al 0.167655 0.408204 2 Al 0.167534 -0.002816 3 Br -0.013344 0.000007 4 Cl -0.036862 -0.016295 5 Cl -0.013645 -0.014438 6 Cl -0.013855 -0.000001 7 Cl 17.044746 -0.012029 8 Br -0.012029 6.833930 Mulliken charges: 1 1 Al 0.585182 2 Al 0.550054 3 Br -0.139822 4 Cl -0.157163 5 Cl -0.172922 6 Cl -0.178567 7 Cl -0.290200 8 Br -0.196562 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.585182 2 Al 0.550054 3 Br -0.139822 4 Cl -0.157163 5 Cl -0.172922 6 Cl -0.178567 7 Cl -0.290200 8 Br -0.196562 Electronic spatial extent (au): = 2963.4415 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3013 Y= 0.5602 Z= -0.6029 Tot= 0.8764 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.4452 YY= -114.3837 ZZ= -104.5784 XY= 1.1518 XZ= 0.0047 YZ= -0.1297 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.6427 YY= -2.5813 ZZ= 7.2240 XY= 1.1518 XZ= 0.0047 YZ= -0.1297 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -1.4999 YYY= -115.7442 ZZZ= -6.1833 XYY= -0.0889 XXY= -35.4644 XXZ= 0.4637 XZZ= 0.3458 YZZ= -33.9402 YYZ= -1.1179 XYZ= 0.0130 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3242.0843 YYYY= -1463.2229 ZZZZ= -574.3723 XXXY= 8.3208 XXXZ= 0.1064 YYYX= 0.5164 YYYZ= 1.4182 ZZZX= 0.1579 ZZZY= 0.4379 XXYY= -794.3224 XXZZ= -604.3185 YYZZ= -346.0873 XXYZ= 2.2761 YYXZ= 0.1380 ZZXY= 0.5632 N-N= 8.050927454869D+02 E-N=-7.193239418511D+03 KE= 2.329577665011D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 697 LenP2D= 4160. 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 -0.004567557 -0.017880526 0.013853353 2 13 0.009647461 -0.001608415 0.012764713 3 35 0.001592007 0.000691085 0.000644634 4 17 0.000833131 -0.000167922 0.004144726 5 17 -0.001281022 -0.001247706 0.000788808 6 17 0.001224516 -0.001161559 0.000747094 7 17 -0.000341553 -0.002118279 -0.032936207 8 35 -0.007106982 0.023493321 -0.000007121 ------------------------------------------------------------------- Cartesian Forces: Max 0.032936207 RMS 0.010229630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024537003 RMS 0.006747648 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 --- 0.00230 0.08882 0.09987 0.10103 0.10203 Eigenvalues --- 0.11416 0.13677 0.13736 0.13743 0.13758 Eigenvalues --- 0.14687 0.15124 0.16057 0.16622 0.17734 Eigenvalues --- 0.25000 0.25690 0.25798 RFO step: Lambda=-1.38513896D-02 EMin= 2.30000007D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.849 Iteration 1 RMS(Cart)= 0.05310247 RMS(Int)= 0.00067994 Iteration 2 RMS(Cart)= 0.00094621 RMS(Int)= 0.00020210 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00020210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34845 -0.00241 0.00000 -0.01855 -0.01873 4.32972 R2 3.95520 -0.00184 0.00000 -0.00576 -0.00576 3.94944 R3 4.69135 -0.02099 0.00000 -0.15436 -0.15419 4.53716 R4 4.51645 -0.02454 0.00000 -0.20281 -0.20281 4.31364 R5 4.30033 -0.00157 0.00000 -0.01040 -0.01040 4.28994 R6 4.35266 -0.00149 0.00000 -0.01368 -0.01386 4.33880 R7 3.95787 -0.00150 0.00000 -0.00469 -0.00469 3.95317 R8 4.69860 -0.02009 0.00000 -0.14842 -0.14824 4.55036 A1 1.91448 0.00153 0.00000 0.00720 0.00717 1.92165 A2 1.58904 -0.00281 0.00000 -0.01020 -0.01022 1.57882 A3 1.91393 0.00087 0.00000 0.00332 0.00326 1.91720 A4 1.92395 -0.00028 0.00000 -0.00286 -0.00285 1.92110 A5 2.12453 0.00052 0.00000 0.00408 0.00403 2.12856 A6 1.92321 -0.00068 0.00000 -0.00524 -0.00524 1.91797 A7 1.92179 0.00113 0.00000 0.00532 0.00524 1.92703 A8 2.11907 0.00154 0.00000 0.00917 0.00910 2.12817 A9 1.93377 -0.00093 0.00000 -0.00601 -0.00600 1.92777 A10 1.91028 0.00104 0.00000 0.00435 0.00428 1.91457 A11 1.58643 -0.00322 0.00000 -0.01265 -0.01268 1.57375 A12 1.91870 -0.00081 0.00000 -0.00596 -0.00597 1.91273 A13 1.62870 -0.00061 0.00000 -0.01570 -0.01646 1.61223 A14 1.47902 0.00664 0.00000 0.03855 0.03936 1.51838 D1 -1.95398 0.00129 0.00000 0.00713 0.00717 -1.94681 D2 0.00006 0.00014 0.00000 0.00122 0.00121 0.00126 D3 1.95321 -0.00155 0.00000 -0.00787 -0.00791 1.94530 D4 -0.00006 -0.00013 0.00000 -0.00114 -0.00115 -0.00121 D5 1.94534 0.00034 0.00000 0.00204 0.00203 1.94738 D6 -1.94475 0.00017 0.00000 0.00024 0.00021 -1.94453 D7 -1.96485 0.00197 0.00000 0.00946 0.00953 -1.95532 D8 1.94666 -0.00209 0.00000 -0.01181 -0.01185 1.93481 D9 -0.00006 -0.00014 0.00000 -0.00122 -0.00120 -0.00126 D10 1.95393 -0.00015 0.00000 0.00062 0.00065 1.95458 D11 0.00005 0.00013 0.00000 0.00114 0.00115 0.00120 D12 -1.93895 0.00041 0.00000 0.00239 0.00237 -1.93658 Item Value Threshold Converged? Maximum Force 0.024537 0.000450 NO RMS Force 0.006748 0.000300 NO Maximum Displacement 0.175860 0.001800 NO RMS Displacement 0.053719 0.001200 NO Predicted change in Energy=-7.385843D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.968822 -0.249498 -0.243392 2 13 0 -1.253051 0.508294 -0.195712 3 35 0 -2.796785 -1.152831 -0.090495 4 17 0 0.317164 0.041446 -1.804458 5 17 0 3.374092 1.290618 -0.388896 6 17 0 -1.802186 2.523609 -0.310264 7 17 0 0.410422 0.221058 1.521426 8 35 0 2.586622 -2.445719 -0.168882 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.310134 0.000000 3 Br 4.852875 2.270137 0.000000 4 Cl 2.291189 2.295993 3.749752 0.000000 5 Cl 2.089955 4.696786 6.643734 3.592918 0.000000 6 Cl 4.681356 2.091928 3.814936 3.589623 5.321682 7 Cl 2.400961 2.407947 3.843440 3.332035 3.684648 8 Br 2.282678 4.844585 5.537036 3.743199 3.824753 6 7 8 6 Cl 0.000000 7 Cl 3.681367 0.000000 8 Br 6.631429 3.834670 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 1.655163 0.471421 -0.004230 2 13 0 -1.654962 0.463880 -0.004508 3 35 0 -2.774269 -1.511112 -0.013425 4 17 0 0.003600 0.451467 -1.592150 5 17 0 2.668322 2.298933 -0.044512 6 17 0 -2.653359 2.301798 -0.042234 7 17 0 0.004995 0.482410 1.739742 8 35 0 2.762751 -1.524523 -0.012883 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5296379 0.2468396 0.1934608 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 816.0892263944 Hartrees. Warning! Br atom 3 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= 700 LenP2D= 4192. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.01D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jwy17\Desktop\Inorg Year2\AL2CL4BR2_OPT_BRCis_JWY17.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.001905 -0.000010 0.009201 Ang= -1.08 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=31230353. 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) = -2352.41324436 A.U. after 11 cycles NFock= 11 Conv=0.18D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4192. 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 -0.006900874 -0.000965431 0.010230456 2 13 0.008534991 -0.000916025 0.009643641 3 35 -0.000149738 -0.000436511 0.000268571 4 17 -0.000387605 0.000359817 0.000089725 5 17 0.000079415 0.000522720 0.000188436 6 17 0.000218083 -0.000012318 0.000221956 7 17 -0.000844258 -0.000879532 -0.020796109 8 35 -0.000550014 0.002327281 0.000153324 ------------------------------------------------------------------- Cartesian Forces: Max 0.020796109 RMS 0.005629509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.013426778 RMS 0.003360487 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= -8.49D-03 DEPred=-7.39D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 3.01D-01 DXNew= 5.0454D-01 9.0175D-01 Trust test= 1.15D+00 RLast= 3.01D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.05808 0.10135 0.10175 0.11318 Eigenvalues --- 0.12352 0.13508 0.13585 0.13591 0.13628 Eigenvalues --- 0.14720 0.15324 0.16171 0.16788 0.17814 Eigenvalues --- 0.24939 0.25699 0.25868 RFO step: Lambda=-2.67816138D-03 EMin= 2.30002379D-03 Quartic linear search produced a step of 0.50566. Iteration 1 RMS(Cart)= 0.04776645 RMS(Int)= 0.00066530 Iteration 2 RMS(Cart)= 0.00121390 RMS(Int)= 0.00039683 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00039683 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.32972 0.00035 -0.00947 0.00493 -0.00490 4.32482 R2 3.94944 0.00043 -0.00291 0.00485 0.00193 3.95138 R3 4.53716 -0.01307 -0.07797 -0.10472 -0.18233 4.35483 R4 4.31364 -0.00238 -0.10255 0.07480 -0.02775 4.28588 R5 4.28994 0.00043 -0.00526 0.01089 0.00564 4.29557 R6 4.33880 -0.00024 -0.00701 -0.00268 -0.01005 4.32875 R7 3.95317 -0.00008 -0.00237 0.00149 -0.00088 3.95229 R8 4.55036 -0.01343 -0.07496 -0.11364 -0.18824 4.36212 A1 1.92165 0.00021 0.00363 -0.00260 0.00096 1.92261 A2 1.57882 -0.00140 -0.00517 -0.00595 -0.01113 1.56769 A3 1.91720 0.00086 0.00165 0.00660 0.00820 1.92540 A4 1.92110 -0.00041 -0.00144 -0.00428 -0.00573 1.91537 A5 2.12856 0.00017 0.00204 0.00133 0.00331 2.13187 A6 1.91797 0.00014 -0.00265 0.00291 0.00028 1.91825 A7 1.92703 0.00053 0.00265 0.00121 0.00378 1.93081 A8 2.12817 0.00038 0.00460 0.00031 0.00485 2.13302 A9 1.92777 -0.00021 -0.00303 -0.00120 -0.00423 1.92353 A10 1.91457 0.00034 0.00217 0.00145 0.00355 1.91812 A11 1.57375 -0.00119 -0.00641 -0.00222 -0.00864 1.56511 A12 1.91273 -0.00029 -0.00302 -0.00024 -0.00326 1.90947 A13 1.61223 -0.00156 -0.00832 -0.01985 -0.02971 1.58252 A14 1.51838 0.00414 0.01990 0.02802 0.04949 1.56786 D1 -1.94681 0.00082 0.00362 0.00669 0.01035 -1.93646 D2 0.00126 -0.00014 0.00061 -0.00067 -0.00006 0.00120 D3 1.94530 -0.00041 -0.00400 0.00112 -0.00294 1.94236 D4 -0.00121 0.00013 -0.00058 0.00061 0.00001 -0.00120 D5 1.94738 -0.00026 0.00103 -0.00520 -0.00414 1.94324 D6 -1.94453 -0.00027 0.00011 -0.00458 -0.00449 -1.94902 D7 -1.95532 0.00076 0.00482 0.00267 0.00754 -1.94778 D8 1.93481 -0.00058 -0.00599 -0.00024 -0.00628 1.92853 D9 -0.00126 0.00014 -0.00061 0.00067 0.00006 -0.00120 D10 1.95458 -0.00007 0.00033 -0.00038 -0.00002 1.95457 D11 0.00120 -0.00013 0.00058 -0.00061 -0.00001 0.00119 D12 -1.93658 0.00000 0.00120 -0.00128 -0.00010 -1.93668 Item Value Threshold Converged? Maximum Force 0.013427 0.000450 NO RMS Force 0.003360 0.000300 NO Maximum Displacement 0.207234 0.001800 NO RMS Displacement 0.048414 0.001200 NO Predicted change in Energy=-3.121893D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.942718 -0.249222 -0.241938 2 13 0 -1.225916 0.502704 -0.195392 3 35 0 -2.769765 -1.160076 -0.058413 4 17 0 0.315770 0.040206 -1.825270 5 17 0 3.342561 1.299873 -0.355666 6 17 0 -1.766071 2.521493 -0.278655 7 17 0 0.405128 0.210883 1.411762 8 35 0 2.560676 -2.428883 -0.137100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.256962 0.000000 3 Br 4.803210 2.273119 0.000000 4 Cl 2.288595 2.290677 3.752731 0.000000 5 Cl 2.090978 4.640274 6.595470 3.592764 0.000000 6 Cl 4.629614 2.091460 3.822284 3.589271 5.253228 7 Cl 2.304475 2.308334 3.757776 3.242760 3.596973 8 Br 2.267991 4.789142 5.479932 3.739775 3.816115 6 7 8 6 Cl 0.000000 7 Cl 3.593123 0.000000 8 Br 6.576245 3.743491 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 1.630870 0.461677 -0.006702 2 13 0 -1.626087 0.467088 -0.007277 3 35 0 -2.749429 -1.509050 -0.000029 4 17 0 0.004137 0.462733 -1.616486 5 17 0 2.639782 2.293139 -0.000643 6 17 0 -2.613416 2.310812 0.000883 7 17 0 0.004834 0.463273 1.626274 8 35 0 2.730489 -1.521899 0.000351 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5362782 0.2533943 0.1967147 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 826.3905623569 Hartrees. Warning! Br atom 3 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= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.56D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jwy17\Desktop\Inorg Year2\AL2CL4BR2_OPT_BRCis_JWY17.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001920 0.000023 0.000746 Ang= -0.24 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=31230353. 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) = -2352.41617499 A.U. after 11 cycles NFock= 11 Conv=0.15D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. 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 -0.001584047 0.000911117 0.002307405 2 13 0.001645128 -0.000495745 0.002367453 3 35 -0.000436464 -0.000004164 -0.000159478 4 17 -0.000361539 0.000034481 -0.003035848 5 17 0.000752052 0.000501921 -0.000245562 6 17 -0.000601205 0.000603950 -0.000224103 7 17 -0.000375594 0.000129589 -0.000896606 8 35 0.000961669 -0.001681150 -0.000113260 ------------------------------------------------------------------- Cartesian Forces: Max 0.003035848 RMS 0.001175525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001872425 RMS 0.000740710 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -2.93D-03 DEPred=-3.12D-03 R= 9.39D-01 TightC=F SS= 1.41D+00 RLast= 2.71D-01 DXNew= 8.4853D-01 8.1378D-01 Trust test= 9.39D-01 RLast= 2.71D-01 DXMaxT set to 8.14D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.06598 0.10158 0.10268 0.11341 Eigenvalues --- 0.12615 0.13396 0.13448 0.13460 0.13638 Eigenvalues --- 0.14734 0.15518 0.16724 0.16980 0.17891 Eigenvalues --- 0.25049 0.25715 0.25959 RFO step: Lambda=-1.14335350D-04 EMin= 2.29998893D-03 Quartic linear search produced a step of 0.03856. Iteration 1 RMS(Cart)= 0.00798898 RMS(Int)= 0.00003169 Iteration 2 RMS(Cart)= 0.00003798 RMS(Int)= 0.00001138 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001138 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.32482 0.00168 -0.00019 0.01014 0.00994 4.33476 R2 3.95138 0.00089 0.00007 0.00312 0.00319 3.95457 R3 4.35483 -0.00062 -0.00703 -0.00383 -0.01085 4.34397 R4 4.28588 0.00187 -0.00107 0.01290 0.01183 4.29771 R5 4.29557 0.00029 0.00022 0.00178 0.00200 4.29757 R6 4.32875 0.00129 -0.00039 0.00825 0.00786 4.33661 R7 3.95229 0.00075 -0.00003 0.00276 0.00273 3.95502 R8 4.36212 -0.00111 -0.00726 -0.00798 -0.01523 4.34689 A1 1.92261 -0.00040 0.00004 -0.00263 -0.00260 1.92001 A2 1.56769 0.00076 -0.00043 0.00349 0.00305 1.57074 A3 1.92540 0.00003 0.00032 0.00031 0.00061 1.92601 A4 1.91537 0.00016 -0.00022 0.00150 0.00127 1.91664 A5 2.13187 -0.00068 0.00013 -0.00462 -0.00450 2.12738 A6 1.91825 0.00058 0.00001 0.00445 0.00446 1.92272 A7 1.93081 -0.00021 0.00015 -0.00162 -0.00149 1.92932 A8 2.13302 -0.00071 0.00019 -0.00487 -0.00469 2.12833 A9 1.92353 0.00031 -0.00016 0.00222 0.00206 1.92559 A10 1.91812 -0.00022 0.00014 -0.00098 -0.00085 1.91727 A11 1.56511 0.00096 -0.00033 0.00486 0.00453 1.56964 A12 1.90947 0.00037 -0.00013 0.00337 0.00324 1.91271 A13 1.58252 -0.00141 -0.00115 -0.00771 -0.00889 1.57363 A14 1.56786 -0.00031 0.00191 -0.00066 0.00128 1.56914 D1 -1.93646 -0.00048 0.00040 0.00228 0.00268 -1.93378 D2 0.00120 -0.00007 0.00000 0.00489 0.00488 0.00608 D3 1.94236 0.00085 -0.00011 0.01111 0.01098 1.95334 D4 -0.00120 0.00007 0.00000 -0.00486 -0.00487 -0.00607 D5 1.94324 -0.00005 -0.00016 -0.00614 -0.00630 1.93694 D6 -1.94902 -0.00034 -0.00017 -0.00717 -0.00736 -1.95638 D7 -1.94778 -0.00062 0.00029 -0.00901 -0.00870 -1.95648 D8 1.92853 0.00081 -0.00024 0.00047 0.00023 1.92876 D9 -0.00120 0.00007 0.00000 -0.00489 -0.00487 -0.00608 D10 1.95457 0.00013 0.00000 0.00535 0.00536 1.95993 D11 0.00119 -0.00007 0.00000 0.00486 0.00487 0.00606 D12 -1.93668 -0.00025 0.00000 0.00364 0.00364 -1.93304 Item Value Threshold Converged? Maximum Force 0.001872 0.000450 NO RMS Force 0.000741 0.000300 NO Maximum Displacement 0.026291 0.001800 NO RMS Displacement 0.008007 0.001200 NO Predicted change in Energy=-6.348027D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.938692 -0.249713 -0.238392 2 13 0 -1.221974 0.502578 -0.191870 3 35 0 -2.776295 -1.152104 -0.057751 4 17 0 0.313319 0.034186 -1.831920 5 17 0 3.334997 1.304637 -0.354970 6 17 0 -1.760351 2.523196 -0.278467 7 17 0 0.402123 0.205101 1.409718 8 35 0 2.574588 -2.430902 -0.137022 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.249295 0.000000 3 Br 4.803961 2.274175 0.000000 4 Cl 2.293855 2.294837 3.755086 0.000000 5 Cl 2.092669 4.629890 6.593315 3.595270 0.000000 6 Cl 4.623154 2.092904 3.819514 3.592839 5.239591 7 Cl 2.298732 2.300275 3.754705 3.247355 3.595115 8 Br 2.274252 4.798145 5.502141 3.750024 3.818374 6 7 8 6 Cl 0.000000 7 Cl 3.591633 0.000000 8 Br 6.584436 3.749736 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 1.625418 0.462613 -0.003028 2 13 0 -1.623876 0.463453 -0.003663 3 35 0 -2.755133 -1.509392 0.000351 4 17 0 0.001779 0.456218 -1.623376 5 17 0 2.625910 2.300619 0.000844 6 17 0 -2.613676 2.307501 0.001628 7 17 0 0.001543 0.455900 1.623980 8 35 0 2.747004 -1.515834 0.000641 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5366754 0.2525138 0.1963157 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 826.3493608760 Hartrees. Warning! Br atom 3 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= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.51D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jwy17\Desktop\Inorg Year2\AL2CL4BR2_OPT_BRCis_JWY17.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000054 0.000028 -0.001007 Ang= -0.12 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=31230353. 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) = -2352.41625802 A.U. after 9 cycles NFock= 9 Conv=0.53D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000415094 -0.000260008 0.000830572 2 13 0.000544435 -0.000209245 0.000841541 3 35 -0.000209162 0.000083917 -0.000095447 4 17 -0.000144278 0.000026969 -0.001439017 5 17 0.000339557 0.000141459 -0.000115136 6 17 -0.000343552 0.000224040 -0.000120921 7 17 -0.000096936 0.000095312 0.000190286 8 35 0.000325031 -0.000102444 -0.000091877 ------------------------------------------------------------------- Cartesian Forces: Max 0.001439017 RMS 0.000439746 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000777184 RMS 0.000321210 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -8.30D-05 DEPred=-6.35D-05 R= 1.31D+00 TightC=F SS= 1.41D+00 RLast= 3.61D-02 DXNew= 1.3686D+00 1.0839D-01 Trust test= 1.31D+00 RLast= 3.61D-02 DXMaxT set to 8.14D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.06781 0.09787 0.10150 0.10902 Eigenvalues --- 0.11376 0.13423 0.13475 0.13521 0.13535 Eigenvalues --- 0.13837 0.14751 0.15904 0.16837 0.17870 Eigenvalues --- 0.24533 0.25580 0.25770 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.11769642D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.50479 -0.50479 Iteration 1 RMS(Cart)= 0.00450498 RMS(Int)= 0.00001544 Iteration 2 RMS(Cart)= 0.00001386 RMS(Int)= 0.00000941 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000941 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.33476 0.00078 0.00502 0.00351 0.00853 4.34329 R2 3.95457 0.00034 0.00161 0.00064 0.00225 3.95682 R3 4.34397 0.00007 -0.00548 0.00410 -0.00138 4.34259 R4 4.29771 0.00019 0.00597 -0.00433 0.00165 4.29936 R5 4.29757 0.00008 0.00101 0.00005 0.00106 4.29863 R6 4.33661 0.00063 0.00397 0.00302 0.00700 4.34361 R7 3.95502 0.00031 0.00138 0.00068 0.00206 3.95707 R8 4.34689 -0.00009 -0.00769 0.00370 -0.00399 4.34290 A1 1.92001 -0.00018 -0.00131 -0.00091 -0.00222 1.91779 A2 1.57074 0.00041 0.00154 0.00163 0.00316 1.57390 A3 1.92601 0.00005 0.00031 0.00052 0.00081 1.92681 A4 1.91664 0.00009 0.00064 0.00057 0.00121 1.91785 A5 2.12738 -0.00044 -0.00227 -0.00252 -0.00480 2.12257 A6 1.92272 0.00032 0.00225 0.00196 0.00421 1.92692 A7 1.92932 -0.00009 -0.00075 -0.00049 -0.00126 1.92806 A8 2.12833 -0.00047 -0.00237 -0.00276 -0.00514 2.12318 A9 1.92559 0.00021 0.00104 0.00130 0.00235 1.92794 A10 1.91727 -0.00009 -0.00043 -0.00026 -0.00071 1.91656 A11 1.56964 0.00048 0.00228 0.00184 0.00412 1.57376 A12 1.91271 0.00024 0.00163 0.00177 0.00340 1.91610 A13 1.57363 -0.00061 -0.00449 -0.00159 -0.00606 1.56758 A14 1.56914 -0.00027 0.00064 -0.00187 -0.00124 1.56790 D1 -1.93378 -0.00028 0.00135 -0.00244 -0.00108 -1.93486 D2 0.00608 -0.00005 0.00246 -0.00132 0.00113 0.00721 D3 1.95334 0.00047 0.00554 0.00151 0.00705 1.96039 D4 -0.00607 0.00004 -0.00246 0.00132 -0.00114 -0.00721 D5 1.93694 0.00002 -0.00318 0.00105 -0.00213 1.93481 D6 -1.95638 -0.00022 -0.00371 -0.00017 -0.00390 -1.96028 D7 -1.95648 -0.00036 -0.00439 -0.00075 -0.00513 -1.96161 D8 1.92876 0.00047 0.00011 0.00389 0.00400 1.93276 D9 -0.00608 0.00005 -0.00246 0.00132 -0.00113 -0.00721 D10 1.95993 0.00008 0.00271 -0.00092 0.00179 1.96172 D11 0.00606 -0.00004 0.00246 -0.00132 0.00115 0.00721 D12 -1.93304 -0.00016 0.00184 -0.00198 -0.00015 -1.93319 Item Value Threshold Converged? Maximum Force 0.000777 0.000450 NO RMS Force 0.000321 0.000300 NO Maximum Displacement 0.015907 0.001800 NO RMS Displacement 0.004508 0.001200 NO Predicted change in Energy=-1.816673D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.936576 -0.251074 -0.235479 2 13 0 -1.219595 0.502701 -0.188769 3 35 0 -2.780327 -1.147039 -0.058778 4 17 0 0.312183 0.032069 -1.836630 5 17 0 3.333645 1.303913 -0.355725 6 17 0 -1.761570 2.523295 -0.279725 7 17 0 0.401182 0.203381 1.412804 8 35 0 2.583006 -2.430268 -0.138370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245269 0.000000 3 Br 4.804493 2.274737 0.000000 4 Cl 2.298371 2.298539 3.756950 0.000000 5 Cl 2.093859 4.626209 6.593634 3.597208 0.000000 6 Cl 4.623350 2.093994 3.815500 3.595916 5.239645 7 Cl 2.297999 2.298162 3.756487 3.255163 3.596972 8 Br 2.275123 4.802564 5.515284 3.755506 3.815077 6 7 8 6 Cl 0.000000 7 Cl 3.595018 0.000000 8 Br 6.590380 3.755343 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 1.622852 0.461500 0.000056 2 13 0 -1.622417 0.461540 -0.000228 3 35 0 -2.759012 -1.508886 0.000044 4 17 0 0.000479 0.453146 -1.627932 5 17 0 2.622143 2.301517 0.000044 6 17 0 -2.617501 2.303988 0.000310 7 17 0 0.000190 0.453321 1.627232 8 35 0 2.756271 -1.511201 0.000188 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5372534 0.2517270 0.1960516 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 825.9095096775 Hartrees. Warning! Br atom 3 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= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.48D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jwy17\Desktop\Inorg Year2\AL2CL4BR2_OPT_BRCis_JWY17.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000031 0.000002 -0.000515 Ang= 0.06 deg. Keep R1 ints in memory in canonical form, NReq=31230353. 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) = -2352.41627746 A.U. after 8 cycles NFock= 8 Conv=0.25D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000032458 -0.000166885 -0.000027886 2 13 0.000065297 0.000008238 -0.000031224 3 35 -0.000028463 0.000071686 -0.000008869 4 17 -0.000008453 0.000045400 0.000023485 5 17 0.000006385 -0.000043130 0.000002456 6 17 -0.000074931 -0.000061712 -0.000005902 7 17 0.000011683 0.000035712 0.000054613 8 35 0.000060941 0.000110690 -0.000006674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166885 RMS 0.000056077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000156737 RMS 0.000060373 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.94D-05 DEPred=-1.82D-05 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.08D-02 DXNew= 1.3686D+00 6.2404D-02 Trust test= 1.07D+00 RLast= 2.08D-02 DXMaxT set to 8.14D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00231 0.06414 0.08696 0.10145 0.10848 Eigenvalues --- 0.11379 0.13513 0.13551 0.13584 0.13823 Eigenvalues --- 0.14024 0.14764 0.16020 0.16787 0.17853 Eigenvalues --- 0.25167 0.25679 0.25802 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.28103657D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.16353 -0.23374 0.07021 Iteration 1 RMS(Cart)= 0.00098484 RMS(Int)= 0.00000090 Iteration 2 RMS(Cart)= 0.00000049 RMS(Int)= 0.00000078 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34329 0.00001 0.00070 -0.00024 0.00046 4.34375 R2 3.95682 -0.00003 0.00014 -0.00015 -0.00001 3.95681 R3 4.34259 0.00005 0.00054 -0.00012 0.00042 4.34301 R4 4.29936 -0.00009 -0.00056 0.00000 -0.00056 4.29880 R5 4.29863 -0.00003 0.00003 -0.00029 -0.00025 4.29838 R6 4.34361 -0.00002 0.00059 -0.00040 0.00020 4.34381 R7 3.95707 -0.00004 0.00015 -0.00022 -0.00008 3.95700 R8 4.34290 0.00005 0.00042 -0.00015 0.00026 4.34316 A1 1.91779 0.00000 -0.00018 -0.00009 -0.00027 1.91751 A2 1.57390 -0.00003 0.00030 -0.00020 0.00010 1.57400 A3 1.92681 0.00010 0.00009 0.00067 0.00076 1.92758 A4 1.91785 0.00000 0.00011 -0.00024 -0.00013 1.91772 A5 2.12257 -0.00013 -0.00047 -0.00054 -0.00101 2.12156 A6 1.92692 0.00010 0.00037 0.00052 0.00089 1.92781 A7 1.92806 0.00005 -0.00010 0.00023 0.00013 1.92819 A8 2.12318 -0.00016 -0.00051 -0.00073 -0.00124 2.12194 A9 1.92794 0.00007 0.00024 0.00020 0.00044 1.92838 A10 1.91656 0.00004 -0.00006 0.00030 0.00024 1.91680 A11 1.57376 -0.00002 0.00036 -0.00016 0.00020 1.57396 A12 1.91610 0.00007 0.00033 0.00035 0.00068 1.91678 A13 1.56758 0.00004 -0.00037 0.00022 -0.00014 1.56743 A14 1.56790 0.00001 -0.00029 0.00014 -0.00015 1.56775 D1 -1.93486 -0.00001 -0.00037 -0.00024 -0.00060 -1.93547 D2 0.00721 -0.00002 -0.00016 -0.00058 -0.00074 0.00647 D3 1.96039 0.00008 0.00038 0.00000 0.00038 1.96076 D4 -0.00721 0.00002 0.00015 0.00058 0.00074 -0.00647 D5 1.93481 0.00001 0.00009 0.00037 0.00047 1.93527 D6 -1.96028 -0.00008 -0.00012 -0.00014 -0.00026 -1.96054 D7 -1.96161 -0.00005 -0.00023 0.00040 0.00017 -1.96145 D8 1.93276 0.00009 0.00064 0.00094 0.00158 1.93434 D9 -0.00721 0.00002 0.00016 0.00058 0.00074 -0.00647 D10 1.96172 0.00003 -0.00008 -0.00036 -0.00045 1.96127 D11 0.00721 -0.00002 -0.00015 -0.00058 -0.00074 0.00647 D12 -1.93319 -0.00006 -0.00028 -0.00089 -0.00117 -1.93436 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.003687 0.001800 NO RMS Displacement 0.000985 0.001200 YES Predicted change in Energy=-4.613561D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.936526 -0.251641 -0.235333 2 13 0 -1.219464 0.502925 -0.188532 3 35 0 -2.780474 -1.146404 -0.058987 4 17 0 0.312254 0.032769 -1.836729 5 17 0 3.334355 1.302642 -0.355790 6 17 0 -1.763521 2.522896 -0.279941 7 17 0 0.401428 0.204025 1.413201 8 35 0 2.583996 -2.430233 -0.138562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245279 0.000000 3 Br 4.804351 2.274603 0.000000 4 Cl 2.298613 2.298643 3.757098 0.000000 5 Cl 2.093856 4.626532 6.593713 3.597061 0.000000 6 Cl 4.624975 2.093952 3.814023 3.596270 5.242434 7 Cl 2.298221 2.298300 3.757060 3.255661 3.596992 8 Br 2.274828 4.803355 5.516529 3.756456 3.813735 6 7 8 6 Cl 0.000000 7 Cl 3.595955 0.000000 8 Br 6.591993 3.756446 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 1.622743 0.461247 0.000181 2 13 0 -1.622535 0.461248 0.000084 3 35 0 -2.758977 -1.509112 -0.000010 4 17 0 0.000174 0.453707 -1.627956 5 17 0 2.622462 2.301028 -0.000117 6 17 0 -2.619971 2.302378 0.000053 7 17 0 0.000111 0.453916 1.627704 8 35 0 2.757551 -1.510314 0.000065 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5374910 0.2515879 0.1960074 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 825.8467958285 Hartrees. Warning! Br atom 3 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= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.48D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jwy17\Desktop\Inorg Year2\AL2CL4BR2_OPT_BRCis_JWY17.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000002 -0.000007 -0.000133 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=31230353. 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) = -2352.41627815 A.U. after 6 cycles NFock= 6 Conv=0.97D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000038013 -0.000067364 -0.000048458 2 13 0.000059752 0.000026263 -0.000050714 3 35 -0.000033303 0.000016825 0.000003490 4 17 0.000004838 0.000025746 0.000098639 5 17 0.000002809 -0.000017336 0.000006062 6 17 -0.000036941 -0.000035255 0.000003865 7 17 0.000004938 0.000015188 -0.000015081 8 35 0.000035921 0.000035933 0.000002197 ------------------------------------------------------------------- Cartesian Forces: Max 0.000098639 RMS 0.000037092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000080517 RMS 0.000035254 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -6.88D-07 DEPred=-4.61D-07 R= 1.49D+00 Trust test= 1.49D+00 RLast= 3.58D-03 DXMaxT set to 8.14D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00231 0.05315 0.07107 0.10142 0.11237 Eigenvalues --- 0.11709 0.13159 0.13526 0.13559 0.13599 Eigenvalues --- 0.13860 0.14600 0.14814 0.16748 0.17831 Eigenvalues --- 0.23505 0.25676 0.25842 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.34935494D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.31093 -1.48045 0.23256 -0.06303 Iteration 1 RMS(Cart)= 0.00099152 RMS(Int)= 0.00000077 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34375 -0.00004 -0.00022 -0.00015 -0.00037 4.34338 R2 3.95681 -0.00001 -0.00019 0.00014 -0.00005 3.95677 R3 4.34301 0.00001 0.00010 0.00006 0.00016 4.34316 R4 4.29880 -0.00002 -0.00027 -0.00006 -0.00033 4.29847 R5 4.29838 0.00001 -0.00039 0.00062 0.00023 4.29861 R6 4.34381 -0.00004 -0.00043 -0.00007 -0.00050 4.34331 R7 3.95700 -0.00002 -0.00028 0.00010 -0.00018 3.95681 R8 4.34316 0.00001 0.00006 0.00000 0.00006 4.34322 A1 1.91751 0.00001 -0.00015 0.00002 -0.00013 1.91738 A2 1.57400 -0.00005 -0.00021 -0.00009 -0.00030 1.57371 A3 1.92758 0.00006 0.00090 0.00012 0.00102 1.92859 A4 1.91772 -0.00001 -0.00029 0.00000 -0.00029 1.91742 A5 2.12156 -0.00006 -0.00080 -0.00013 -0.00093 2.12063 A6 1.92781 0.00005 0.00074 0.00010 0.00084 1.92865 A7 1.92819 0.00004 0.00029 0.00010 0.00039 1.92858 A8 2.12194 -0.00008 -0.00105 -0.00019 -0.00124 2.12070 A9 1.92838 0.00003 0.00030 0.00001 0.00032 1.92869 A10 1.91680 0.00003 0.00038 0.00013 0.00051 1.91731 A11 1.57396 -0.00005 -0.00015 -0.00009 -0.00025 1.57371 A12 1.91678 0.00003 0.00052 0.00007 0.00059 1.91737 A13 1.56743 0.00006 0.00028 0.00012 0.00040 1.56783 A14 1.56775 0.00004 0.00009 0.00006 0.00015 1.56790 D1 -1.93547 0.00001 -0.00044 0.00064 0.00020 -1.93526 D2 0.00647 -0.00001 -0.00085 0.00061 -0.00024 0.00623 D3 1.96076 0.00003 -0.00001 0.00070 0.00070 1.96146 D4 -0.00647 0.00001 0.00086 -0.00061 0.00024 -0.00623 D5 1.93527 0.00000 0.00058 -0.00063 -0.00005 1.93522 D6 -1.96054 -0.00004 -0.00014 -0.00072 -0.00086 -1.96141 D7 -1.96145 -0.00001 0.00054 -0.00060 -0.00006 -1.96150 D8 1.93434 0.00003 0.00141 -0.00055 0.00086 1.93520 D9 -0.00647 0.00001 0.00085 -0.00061 0.00024 -0.00623 D10 1.96127 0.00002 -0.00055 0.00068 0.00013 1.96140 D11 0.00647 -0.00001 -0.00086 0.00061 -0.00024 0.00623 D12 -1.93436 -0.00003 -0.00128 0.00050 -0.00078 -1.93514 Item Value Threshold Converged? Maximum Force 0.000081 0.000450 YES RMS Force 0.000035 0.000300 YES Maximum Displacement 0.003717 0.001800 NO RMS Displacement 0.000991 0.001200 YES Predicted change in Energy=-2.192752D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.936622 -0.252323 -0.235432 2 13 0 -1.219469 0.503205 -0.188574 3 35 0 -2.781516 -1.145309 -0.059007 4 17 0 0.312286 0.032931 -1.836333 5 17 0 3.334519 1.301880 -0.355711 6 17 0 -1.764847 2.522717 -0.280017 7 17 0 0.401541 0.204051 1.413037 8 35 0 2.585963 -2.430175 -0.138636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245601 0.000000 3 Br 4.805140 2.274725 0.000000 4 Cl 2.298417 2.298378 3.757492 0.000000 5 Cl 2.093832 4.626513 6.594137 3.596716 0.000000 6 Cl 4.626414 2.093855 3.812726 3.596615 5.244016 7 Cl 2.298303 2.298331 3.757597 3.255097 3.596673 8 Br 2.274655 4.805052 5.519696 3.757482 3.812570 6 7 8 6 Cl 0.000000 7 Cl 3.596649 0.000000 8 Br 6.593988 3.757464 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 1.622810 0.460882 0.000040 2 13 0 -1.622790 0.460941 0.000074 3 35 0 -2.759914 -1.509167 -0.000005 4 17 0 -0.000034 0.453717 -1.627548 5 17 0 2.622130 2.300853 -0.000062 6 17 0 -2.621886 2.301060 -0.000017 7 17 0 0.000047 0.453796 1.627549 8 35 0 2.759782 -1.509232 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5378163 0.2513835 0.1959168 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 825.8286049911 Hartrees. Warning! Br atom 3 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= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.49D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\icnas1.cc.ic.ac.uk\jwy17\Desktop\Inorg Year2\AL2CL4BR2_OPT_BRCis_JWY17.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000008 -0.000004 -0.000134 Ang= -0.02 deg. Keep R1 ints in memory in canonical form, NReq=31230353. 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) = -2352.41627845 A.U. after 6 cycles NFock= 6 Conv=0.95D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4230. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=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 -0.000015768 -0.000001635 -0.000013793 2 13 0.000002306 -0.000011864 -0.000011771 3 35 0.000005616 0.000009715 0.000002076 4 17 0.000003970 -0.000000943 0.000029671 5 17 0.000011034 0.000009530 0.000000211 6 17 -0.000007218 0.000005577 0.000002236 7 17 -0.000004015 -0.000002374 -0.000010042 8 35 0.000004077 -0.000008006 0.000001412 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029671 RMS 0.000009703 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000016035 RMS 0.000007586 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -3.06D-07 DEPred=-2.19D-07 R= 1.40D+00 Trust test= 1.40D+00 RLast= 2.99D-03 DXMaxT set to 8.14D-01 ITU= 0 0 1 1 1 1 0 Eigenvalues --- 0.00232 0.05076 0.06805 0.10063 0.10761 Eigenvalues --- 0.11467 0.11729 0.13525 0.13557 0.13594 Eigenvalues --- 0.13906 0.14583 0.15103 0.16743 0.17804 Eigenvalues --- 0.21458 0.25713 0.26154 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-5.16454528D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.07207 -0.00446 -0.09535 0.03840 -0.01067 Iteration 1 RMS(Cart)= 0.00012718 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.34338 -0.00001 -0.00013 -0.00003 -0.00016 4.34322 R2 3.95677 0.00001 -0.00003 0.00008 0.00005 3.95682 R3 4.34316 0.00000 -0.00004 0.00006 0.00002 4.34319 R4 4.29847 0.00001 0.00002 0.00003 0.00005 4.29852 R5 4.29861 -0.00001 -0.00001 -0.00008 -0.00009 4.29852 R6 4.34331 -0.00001 -0.00013 0.00000 -0.00013 4.34318 R7 3.95681 0.00001 -0.00005 0.00006 0.00001 3.95682 R8 4.34322 0.00000 -0.00003 0.00001 -0.00002 4.34320 A1 1.91738 0.00001 0.00001 0.00002 0.00003 1.91741 A2 1.57371 -0.00001 -0.00007 -0.00002 -0.00009 1.57362 A3 1.92859 0.00000 0.00011 -0.00001 0.00010 1.92869 A4 1.91742 0.00000 -0.00005 0.00003 -0.00002 1.91741 A5 2.12063 0.00000 -0.00005 -0.00001 -0.00006 2.12057 A6 1.92865 0.00000 0.00005 -0.00001 0.00005 1.92870 A7 1.92858 0.00001 0.00006 0.00001 0.00007 1.92865 A8 2.12070 -0.00001 -0.00008 -0.00003 -0.00011 2.12059 A9 1.92869 0.00000 0.00001 -0.00002 -0.00001 1.92868 A10 1.91731 0.00001 0.00006 0.00004 0.00011 1.91742 A11 1.57371 -0.00001 -0.00007 -0.00002 -0.00009 1.57362 A12 1.91737 0.00000 0.00003 0.00002 0.00005 1.91742 A13 1.56783 0.00002 0.00009 0.00003 0.00012 1.56795 A14 1.56790 0.00001 0.00005 0.00001 0.00005 1.56795 D1 -1.93526 0.00000 0.00003 0.00006 0.00009 -1.93517 D2 0.00623 0.00000 -0.00005 0.00009 0.00004 0.00626 D3 1.96146 0.00000 0.00000 0.00007 0.00007 1.96153 D4 -0.00623 0.00000 0.00005 -0.00009 -0.00004 -0.00626 D5 1.93522 0.00000 0.00002 -0.00007 -0.00005 1.93517 D6 -1.96141 0.00000 -0.00005 -0.00006 -0.00011 -1.96152 D7 -1.96150 0.00000 0.00006 -0.00006 0.00000 -1.96150 D8 1.93520 0.00000 0.00006 -0.00007 -0.00001 1.93519 D9 -0.00623 0.00000 0.00005 -0.00009 -0.00004 -0.00626 D10 1.96140 0.00000 -0.00001 0.00009 0.00008 1.96148 D11 0.00623 0.00000 -0.00005 0.00009 0.00004 0.00626 D12 -1.93514 -0.00001 -0.00009 0.00004 -0.00005 -1.93519 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.000448 0.001800 YES RMS Displacement 0.000127 0.001200 YES Predicted change in Energy=-7.329894D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,4) 2.2984 -DE/DX = 0.0 ! ! R2 R(1,5) 2.0938 -DE/DX = 0.0 ! ! R3 R(1,7) 2.2983 -DE/DX = 0.0 ! ! R4 R(1,8) 2.2747 -DE/DX = 0.0 ! ! R5 R(2,3) 2.2747 -DE/DX = 0.0 ! ! R6 R(2,4) 2.2984 -DE/DX = 0.0 ! ! R7 R(2,6) 2.0939 -DE/DX = 0.0 ! ! R8 R(2,7) 2.2983 -DE/DX = 0.0 ! ! A1 A(4,1,5) 109.858 -DE/DX = 0.0 ! ! A2 A(4,1,7) 90.1667 -DE/DX = 0.0 ! ! A3 A(4,1,8) 110.5003 -DE/DX = 0.0 ! ! A4 A(5,1,7) 109.8603 -DE/DX = 0.0 ! ! A5 A(5,1,8) 121.5032 -DE/DX = 0.0 ! ! A6 A(7,1,8) 110.5036 -DE/DX = 0.0 ! ! A7 A(3,2,4) 110.4996 -DE/DX = 0.0 ! ! A8 A(3,2,6) 121.5071 -DE/DX = 0.0 ! ! A9 A(3,2,7) 110.5059 -DE/DX = 0.0 ! ! A10 A(4,2,6) 109.854 -DE/DX = 0.0 ! ! A11 A(4,2,7) 90.167 -DE/DX = 0.0 ! ! A12 A(6,2,7) 109.8573 -DE/DX = 0.0 ! ! A13 A(1,4,2) 89.8301 -DE/DX = 0.0 ! ! A14 A(1,7,2) 89.834 -DE/DX = 0.0 ! ! D1 D(5,1,4,2) -110.8823 -DE/DX = 0.0 ! ! D2 D(7,1,4,2) 0.3567 -DE/DX = 0.0 ! ! D3 D(8,1,4,2) 112.3834 -DE/DX = 0.0 ! ! D4 D(4,1,7,2) -0.3567 -DE/DX = 0.0 ! ! D5 D(5,1,7,2) 110.8801 -DE/DX = 0.0 ! ! D6 D(8,1,7,2) -112.3804 -DE/DX = 0.0 ! ! D7 D(3,2,4,1) -112.3859 -DE/DX = 0.0 ! ! D8 D(6,2,4,1) 110.8786 -DE/DX = 0.0 ! ! D9 D(7,2,4,1) -0.3567 -DE/DX = 0.0 ! ! D10 D(3,2,7,1) 112.3801 -DE/DX = 0.0 ! ! D11 D(4,2,7,1) 0.3567 -DE/DX = 0.0 ! ! D12 D(6,2,7,1) -110.8755 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.936622 -0.252323 -0.235432 2 13 0 -1.219469 0.503205 -0.188574 3 35 0 -2.781516 -1.145309 -0.059007 4 17 0 0.312286 0.032931 -1.836333 5 17 0 3.334519 1.301880 -0.355711 6 17 0 -1.764847 2.522717 -0.280017 7 17 0 0.401541 0.204051 1.413037 8 35 0 2.585963 -2.430175 -0.138636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.245601 0.000000 3 Br 4.805140 2.274725 0.000000 4 Cl 2.298417 2.298378 3.757492 0.000000 5 Cl 2.093832 4.626513 6.594137 3.596716 0.000000 6 Cl 4.626414 2.093855 3.812726 3.596615 5.244016 7 Cl 2.298303 2.298331 3.757597 3.255097 3.596673 8 Br 2.274655 4.805052 5.519696 3.757482 3.812570 6 7 8 6 Cl 0.000000 7 Cl 3.596649 0.000000 8 Br 6.593988 3.757464 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 1.622810 0.460882 0.000040 2 13 0 -1.622790 0.460941 0.000074 3 35 0 -2.759914 -1.509167 -0.000005 4 17 0 -0.000034 0.453717 -1.627548 5 17 0 2.622130 2.300853 -0.000062 6 17 0 -2.621886 2.301060 -0.000017 7 17 0 0.000047 0.453796 1.627549 8 35 0 2.759782 -1.509232 0.000001 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5378163 0.2513835 0.1959168 ********************************************************************** 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 -- -101.59183-101.59180-101.53728-101.53727 -56.16351 Alpha occ. eigenvalues -- -56.16349 -9.52755 -9.52749 -9.47103 -9.47101 Alpha occ. eigenvalues -- -7.28552 -7.28550 -7.28465 -7.28462 -7.28121 Alpha occ. eigenvalues -- -7.28117 -7.23065 -7.23065 -7.22599 -7.22598 Alpha occ. eigenvalues -- -7.22577 -7.22577 -4.25134 -4.25132 -2.80533 Alpha occ. eigenvalues -- -2.80532 -2.80454 -2.80451 -2.80283 -2.80282 Alpha occ. eigenvalues -- -0.91061 -0.88773 -0.83722 -0.83566 -0.78014 Alpha occ. eigenvalues -- -0.77941 -0.51118 -0.50843 -0.46388 -0.43575 Alpha occ. eigenvalues -- -0.42583 -0.41237 -0.41200 -0.40140 -0.38669 Alpha occ. eigenvalues -- -0.37256 -0.35487 -0.35259 -0.35065 -0.34942 Alpha occ. eigenvalues -- -0.32292 -0.32276 -0.31972 -0.31904 Alpha virt. eigenvalues -- -0.06384 -0.04775 -0.03207 0.01409 0.01939 Alpha virt. eigenvalues -- 0.02803 0.03028 0.05137 0.08360 0.11546 Alpha virt. eigenvalues -- 0.13388 0.14620 0.14930 0.17124 0.18201 Alpha virt. eigenvalues -- 0.19686 0.27900 0.32838 0.33001 0.33490 Alpha virt. eigenvalues -- 0.33674 0.34868 0.37530 0.37707 0.37832 Alpha virt. eigenvalues -- 0.40934 0.43209 0.43772 0.47857 0.47933 Alpha virt. eigenvalues -- 0.50571 0.51291 0.52095 0.53698 0.54153 Alpha virt. eigenvalues -- 0.54394 0.55274 0.55291 0.58695 0.61775 Alpha virt. eigenvalues -- 0.61982 0.63120 0.64136 0.65057 0.65092 Alpha virt. eigenvalues -- 0.66693 0.69197 0.74003 0.79890 0.80708 Alpha virt. eigenvalues -- 0.81569 0.84438 0.84527 0.85541 0.85674 Alpha virt. eigenvalues -- 0.85762 0.86035 0.89700 0.95224 0.95319 Alpha virt. eigenvalues -- 0.97359 0.97530 1.05752 1.06502 1.09191 Alpha virt. eigenvalues -- 1.14451 1.25499 1.25841 19.16000 19.51559 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.289924 -0.043705 -0.002303 0.198991 0.420047 -0.004518 2 Al -0.043705 11.289918 0.449303 0.199002 -0.004519 0.420037 3 Br -0.002303 0.449303 6.755347 -0.018081 -0.000003 -0.017278 4 Cl 0.198991 0.199002 -0.018081 16.884365 -0.018402 -0.018407 5 Cl 0.420047 -0.004519 -0.000003 -0.018402 16.823531 0.000022 6 Cl -0.004518 0.420037 -0.017278 -0.018407 0.000022 16.823558 7 Cl 0.199014 0.199003 -0.018076 -0.050005 -0.018403 -0.018405 8 Br 0.449327 -0.002302 0.000004 -0.018081 -0.017284 -0.000003 7 8 1 Al 0.199014 0.449327 2 Al 0.199003 -0.002302 3 Br -0.018076 0.000004 4 Cl -0.050005 -0.018081 5 Cl -0.018403 -0.017284 6 Cl -0.018405 -0.000003 7 Cl 16.884265 -0.018081 8 Br -0.018081 6.755301 Mulliken charges: 1 1 Al 0.493224 2 Al 0.493263 3 Br -0.148913 4 Cl -0.159382 5 Cl -0.184990 6 Cl -0.185007 7 Cl -0.159313 8 Br -0.148882 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.493224 2 Al 0.493263 3 Br -0.148913 4 Cl -0.159382 5 Cl -0.184990 6 Cl -0.185007 7 Cl -0.159313 8 Br -0.148882 Electronic spatial extent (au): = 2831.6116 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.1734 Z= 0.0008 Tot= 0.1734 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.8640 YY= -114.5065 ZZ= -102.9096 XY= 0.0000 XZ= -0.0001 YZ= 0.0005 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4373 YY= -3.0798 ZZ= 8.5171 XY= 0.0000 XZ= -0.0001 YZ= 0.0005 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0033 YYY= -115.1298 ZZZ= 0.0019 XYY= 0.0002 XXY= -37.8597 XXZ= 0.0010 XZZ= -0.0010 YZZ= -32.7363 YYZ= -0.0003 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3097.5342 YYYY= -1427.9336 ZZZZ= -521.5114 XXXY= -0.0005 XXXZ= 0.0026 YYYX= 0.0053 YYYZ= 0.0002 ZZZX= 0.0005 ZZZY= 0.0020 XXYY= -767.7559 XXZZ= -572.7925 YYZZ= -330.5095 XXYZ= 0.0019 YYXZ= 0.0013 ZZXY= 0.0000 N-N= 8.258286049911D+02 E-N=-7.235082491397D+03 KE= 2.329922212962D+03 1|1| IMPERIAL COLLEGE-SKCH-135-014|FOpt|RB3LYP|Gen|Al2Br2Cl4|JWY17|23- May-2019|0||# opt b3lyp/gen geom=connectivity gfinput integral=grid=ul trafine pseudo=read||Al2Cl4Br2 Opt Cis Br||0,1|Al,1.9366215567,-0.2523 226492,-0.2354321365|Al,-1.2194688038,0.5032049438,-0.1885743113|Br,-2 .7815155233,-1.1453090449,-0.059006812|Cl,0.3122863387,0.0329307019,-1 .8363334351|Cl,3.3345189085,1.3018803145,-0.3557107299|Cl,-1.76484665, 2.5227174742,-0.280017024|Cl,0.4015414224,0.2040510107,1.4130371395|Br ,2.5859631308,-2.4301748809,-0.1386356207||Version=EM64W-G09RevD.01|St ate=1-A|HF=-2352.4162785|RMSD=9.453e-009|RMSF=9.703e-006|Dipole=0.0158 184,0.0662481,-0.0035954|Quadrupole=-3.940723,-2.3608715,6.3015944,0.4 091339,0.260368,0.4468308|PG=C01 [X(Al2Br2Cl4)]||@ FRICTION IS A DRAG, AND ENTROPY AIN'T WHAT IT USED TO BE. Job cpu time: 0 days 0 hours 2 minutes 36.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 23 18:09:44 2019.