Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3036. 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 17-Oct-2014 ****************************************** %chk=H:\3rd year labs inorganic\project\al2cl4br2_bridgingtransbr_c1.chk 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; ---------------------------- al2cl3br2_bridgingtransbr_C1 ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -1.73379 2.05402 -0.00027 Al -0.1905 0.51084 0. Cl -2.64848 2.9687 1.82848 Cl -2.64727 2.96716 -1.83039 Br 0.7846 -0.46464 1.95185 Cl 0.72347 -0.40294 -1.82955 Cl -0.19056 2.05403 0. Br -1.73375 0.51084 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.24 estimate D2E/DX2 ! ! R2 R(1,4) 2.24 estimate D2E/DX2 ! ! R3 R(1,7) 1.5432 estimate D2E/DX2 ! ! R4 R(1,8) 1.5432 estimate D2E/DX2 ! ! R5 R(2,5) 2.39 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) 1.5432 estimate D2E/DX2 ! ! A1 A(3,1,4) 109.5139 estimate D2E/DX2 ! ! A2 A(3,1,7) 114.0918 estimate D2E/DX2 ! ! A3 A(3,1,8) 114.0921 estimate D2E/DX2 ! ! A4 A(4,1,7) 114.0758 estimate D2E/DX2 ! ! A5 A(4,1,8) 114.067 estimate D2E/DX2 ! ! A6 A(7,1,8) 89.9985 estimate D2E/DX2 ! ! A7 A(5,2,6) 109.5156 estimate D2E/DX2 ! ! A8 A(5,2,7) 114.0896 estimate D2E/DX2 ! ! A9 A(5,2,8) 114.0787 estimate D2E/DX2 ! ! A10 A(6,2,7) 114.0763 estimate D2E/DX2 ! ! A11 A(6,2,8) 114.0807 estimate D2E/DX2 ! ! A12 A(7,2,8) 89.9977 estimate D2E/DX2 ! ! A13 A(1,7,2) 90.0022 estimate D2E/DX2 ! ! A14 A(1,8,2) 90.0016 estimate D2E/DX2 ! ! D1 D(3,1,7,2) 116.5706 estimate D2E/DX2 ! ! D2 D(4,1,7,2) -116.5189 estimate D2E/DX2 ! ! D3 D(8,1,7,2) 0.01 estimate D2E/DX2 ! ! D4 D(3,1,8,2) -116.5703 estimate D2E/DX2 ! ! D5 D(4,1,8,2) 116.5268 estimate D2E/DX2 ! ! D6 D(7,1,8,2) -0.01 estimate D2E/DX2 ! ! D7 D(5,2,7,1) -116.5547 estimate D2E/DX2 ! ! D8 D(6,2,7,1) 116.5339 estimate D2E/DX2 ! ! D9 D(8,2,7,1) -0.01 estimate D2E/DX2 ! ! D10 D(5,2,8,1) 116.5645 estimate D2E/DX2 ! ! D11 D(6,2,8,1) -116.53 estimate D2E/DX2 ! ! D12 D(7,2,8,1) 0.01 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 -1.733789 2.054023 -0.000270 2 13 0 -0.190499 0.510836 0.000000 3 17 0 -2.648477 2.968696 1.828478 4 17 0 -2.647268 2.967159 -1.830390 5 35 0 0.784599 -0.464639 1.951854 6 17 0 0.723471 -0.402943 -1.829554 7 17 0 -0.190560 2.054026 0.000000 8 35 0 -1.733746 0.510836 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.182469 0.000000 3 Cl 2.240000 3.927603 0.000000 4 Cl 2.240000 3.926775 3.658868 0.000000 5 Br 4.061616 2.390000 4.856853 6.153073 0.000000 6 Cl 3.926969 2.240000 6.009924 4.766495 3.782405 7 Cl 1.543229 1.543190 3.197078 3.196804 3.332318 8 Br 1.543187 1.543247 3.197052 3.196619 3.332168 6 7 8 6 Cl 0.000000 7 Cl 3.196782 0.000000 8 Br 3.196901 2.182397 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 1.371268 -0.218313 -0.135757 2 13 0 -0.699938 0.469353 -0.116015 3 17 0 2.022688 -2.361435 -0.119026 4 17 0 3.173555 1.111259 -0.175723 5 35 0 -2.623750 -0.948105 -0.072849 6 17 0 -1.350025 2.612879 -0.132894 7 17 0 0.320878 0.112393 -1.216900 8 35 0 0.350381 0.138386 0.965143 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7376415 0.3863903 0.2911516 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 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 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 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 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 **** 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 930.2404297991 Hartrees. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4355. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 9.82D-04 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2350.78183054 A.U. after 13 cycles NFock= 13 Conv=0.85D-08 -V/T= 2.0059 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.62394-101.52295-101.52269-101.52245 -56.15864 Alpha occ. eigenvalues -- -56.15613 -9.61434 -9.45502 -9.45475 -9.45452 Alpha occ. eigenvalues -- -7.36760 -7.36752 -7.36119 -7.21466 -7.21439 Alpha occ. eigenvalues -- -7.21415 -7.21014 -7.21006 -7.20987 -7.20980 Alpha occ. eigenvalues -- -7.20965 -7.20957 -4.33243 -4.33104 -2.89634 Alpha occ. eigenvalues -- -2.89079 -2.88517 -2.88080 -2.86265 -2.86178 Alpha occ. eigenvalues -- -1.19637 -1.00059 -0.82180 -0.81490 -0.81080 Alpha occ. eigenvalues -- -0.76639 -0.66721 -0.66398 -0.64842 -0.59574 Alpha occ. eigenvalues -- -0.50953 -0.43303 -0.42238 -0.39268 -0.38453 Alpha occ. eigenvalues -- -0.35745 -0.34654 -0.34159 -0.33501 -0.33334 Alpha occ. eigenvalues -- -0.32930 -0.32139 -0.31014 -0.30519 Alpha virt. eigenvalues -- -0.05857 -0.00548 -0.00111 0.01079 0.01915 Alpha virt. eigenvalues -- 0.03114 0.04855 0.04998 0.07320 0.08078 Alpha virt. eigenvalues -- 0.11031 0.13911 0.14832 0.18002 0.18339 Alpha virt. eigenvalues -- 0.20008 0.24398 0.25165 0.26414 0.28594 Alpha virt. eigenvalues -- 0.29631 0.31620 0.36332 0.36710 0.39710 Alpha virt. eigenvalues -- 0.40697 0.42213 0.43972 0.45407 0.47631 Alpha virt. eigenvalues -- 0.51689 0.52427 0.53171 0.54317 0.56667 Alpha virt. eigenvalues -- 0.58243 0.60168 0.60381 0.61173 0.63760 Alpha virt. eigenvalues -- 0.66229 0.67343 0.68184 0.69131 0.80040 Alpha virt. eigenvalues -- 0.81559 0.82996 0.86385 0.86927 0.87013 Alpha virt. eigenvalues -- 0.87463 0.87679 0.87981 0.89548 0.91557 Alpha virt. eigenvalues -- 0.92961 0.93351 0.94839 1.00263 1.02470 Alpha virt. eigenvalues -- 1.04055 1.08928 1.12099 1.20598 1.23996 Alpha virt. eigenvalues -- 1.41927 1.50502 1.62179 19.38199 20.43235 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 12.845799 -0.687336 0.387430 0.391717 -0.012842 -0.017662 2 Al -0.687336 12.915220 -0.013246 -0.016342 0.436621 0.386518 3 Cl 0.387430 -0.013246 16.963342 -0.021371 -0.000134 -0.000068 4 Cl 0.391717 -0.016342 -0.021371 16.964121 -0.000067 -0.000068 5 Br -0.012842 0.436621 -0.000134 -0.000067 6.860676 -0.022169 6 Cl -0.017662 0.386518 -0.000068 -0.000068 -0.022169 16.970070 7 Cl 0.329288 0.301260 -0.025097 -0.025464 -0.023802 -0.025562 8 Br 0.378519 0.382528 -0.032782 -0.033844 -0.033299 -0.032734 7 8 1 Al 0.329288 0.378519 2 Al 0.301260 0.382528 3 Cl -0.025097 -0.032782 4 Cl -0.025464 -0.033844 5 Br -0.023802 -0.033299 6 Cl -0.025562 -0.032734 7 Cl 15.914895 -0.294445 8 Br -0.294445 5.214784 Mulliken charges: 1 1 Al -0.614912 2 Al -0.705222 3 Cl -0.258073 4 Cl -0.258682 5 Br -0.204985 6 Cl -0.258324 7 Cl 0.848926 8 Br 1.451272 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al -0.614912 2 Al -0.705222 3 Cl -0.258073 4 Cl -0.258682 5 Br -0.204985 6 Cl -0.258324 7 Cl 0.848926 8 Br 1.451272 Electronic spatial extent (au): = 2496.0177 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0917 Y= 0.0370 Z= 0.0425 Tot= 0.1076 Quadrupole moment (field-independent basis, Debye-Ang): XX= -125.5619 YY= -117.6035 ZZ= -95.0006 XY= 2.7087 XZ= 0.3565 YZ= 0.2226 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.8399 YY= -4.8815 ZZ= 17.7214 XY= 2.7087 XZ= 0.3565 YZ= 0.2226 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -95.0883 YYY= -31.9935 ZZZ= 27.9759 XYY= -28.8498 XXY= -9.7581 XXZ= 14.0907 XZZ= -21.9178 YZZ= -7.8747 YYZ= 13.0219 XYZ= -0.1203 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2380.6005 YYYY= -1355.9214 ZZZZ= -295.1999 XXXY= 86.9813 XXXZ= 23.3943 YYYX= 124.8697 YYYZ= 8.0370 ZZZX= 17.3285 ZZZY= 6.8878 XXYY= -627.8566 XXZZ= -420.4357 YYZZ= -270.5724 XXYZ= 2.9936 YYXZ= 6.9047 ZZXY= 28.9944 N-N= 9.302404297991D+02 E-N=-7.444050608246D+03 KE= 2.336907334136D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4355. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.721988494 1.004314494 -0.000736056 2 13 1.000097455 -0.717983638 -0.007228629 3 17 0.012589078 -0.009789836 -0.020854286 4 17 0.012410935 -0.009589174 0.020750379 5 35 -0.004511027 0.007221198 -0.011505857 6 17 -0.009783412 0.012541952 0.020399382 7 17 0.835403957 0.836742991 -0.000391454 8 35 -1.124218491 -1.123457987 -0.000433479 ------------------------------------------------------------------- Cartesian Forces: Max 1.124218491 RMS 0.538979245 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.028833976 RMS 0.317306517 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 0.18583 0.18655 0.18699 0.18761 Eigenvalues --- 0.19465 0.19725 0.20233 0.25000 1.16682 Eigenvalues --- 1.20883 2.55649 2.61273 RFO step: Lambda=-1.18711086D+00 EMin= 8.88201629D-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)= 0.04655883 RMS(Int)= 0.00087857 Iteration 2 RMS(Cart)= 0.00120198 RMS(Int)= 0.00050557 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00050557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23299 -0.02617 0.00000 -0.00876 -0.00876 4.22423 R2 4.23299 -0.02592 0.00000 -0.00868 -0.00868 4.22431 R3 2.91628 0.79236 0.00000 0.09025 0.08963 3.00591 R4 2.91620 1.02828 0.00000 0.18438 0.18497 3.10117 R5 4.51645 -0.01418 0.00000 -0.00505 -0.00505 4.51139 R6 4.23299 -0.02577 0.00000 -0.00863 -0.00863 4.22436 R7 2.91621 0.79340 0.00000 0.09036 0.08975 3.00595 R8 2.91631 1.02883 0.00000 0.18453 0.18513 3.10144 A1 1.91138 0.00391 0.00000 0.00083 0.00077 1.91215 A2 1.99128 -0.02340 0.00000 -0.00736 -0.00738 1.98390 A3 1.99128 -0.01739 0.00000 -0.00535 -0.00534 1.98595 A4 1.99100 -0.02353 0.00000 -0.00740 -0.00742 1.98358 A5 1.99084 -0.01745 0.00000 -0.00536 -0.00535 1.98549 A6 1.57077 0.08595 0.00000 0.02731 0.02729 1.59806 A7 1.91141 0.00354 0.00000 0.00072 0.00065 1.91206 A8 1.99124 -0.02257 0.00000 -0.00710 -0.00713 1.98411 A9 1.99105 -0.01643 0.00000 -0.00504 -0.00504 1.98601 A10 1.99101 -0.02387 0.00000 -0.00754 -0.00755 1.98346 A11 1.99108 -0.01795 0.00000 -0.00555 -0.00554 1.98554 A12 1.57076 0.08540 0.00000 0.02722 0.02720 1.59796 A13 1.57083 -0.00486 0.00000 0.00502 0.00314 1.57397 A14 1.57082 -0.16649 0.00000 -0.05955 -0.05763 1.51319 D1 2.03454 0.01803 0.00000 0.00595 0.00590 2.04044 D2 -2.03364 -0.01844 0.00000 -0.00608 -0.00604 -2.03967 D3 0.00017 -0.00026 0.00000 -0.00008 -0.00009 0.00009 D4 -2.03454 -0.01264 0.00000 -0.00414 -0.00412 -2.03865 D5 2.03378 0.01299 0.00000 0.00426 0.00424 2.03802 D6 -0.00017 0.00028 0.00000 0.00009 0.00009 -0.00008 D7 -2.03426 -0.01901 0.00000 -0.00629 -0.00625 -2.04051 D8 2.03390 0.01753 0.00000 0.00579 0.00574 2.03964 D9 -0.00017 0.00026 0.00000 0.00008 0.00009 -0.00009 D10 2.03443 0.01349 0.00000 0.00444 0.00443 2.03886 D11 -2.03383 -0.01225 0.00000 -0.00402 -0.00400 -2.03784 D12 0.00017 -0.00028 0.00000 -0.00009 -0.00009 0.00008 Item Value Threshold Converged? Maximum Force 1.028834 0.000450 NO RMS Force 0.317307 0.000300 NO Maximum Displacement 0.140666 0.001800 NO RMS Displacement 0.046004 0.001200 NO Predicted change in Energy=-4.705365D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.760599 2.077388 -0.000560 2 13 0 -0.167644 0.483949 0.000117 3 17 0 -2.657282 3.005367 1.824726 4 17 0 -2.654846 3.004375 -1.827598 5 35 0 0.822361 -0.473621 1.950059 6 17 0 0.759866 -0.411099 -1.826296 7 17 0 -0.169941 2.074629 0.000227 8 35 0 -1.808184 0.437007 -0.000556 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.253121 0.000000 3 Cl 2.235365 3.985605 0.000000 4 Cl 2.235408 3.984879 3.652325 0.000000 5 Br 4.121195 2.387326 4.922091 6.201461 0.000000 6 Cl 3.984799 2.235435 6.056327 4.829670 3.777390 7 Cl 1.590660 1.590682 3.222101 3.221820 3.358584 8 Br 1.641071 1.641211 3.263295 3.262866 3.399104 6 7 8 6 Cl 0.000000 7 Cl 3.221735 0.000000 8 Br 3.263049 2.316386 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 1.410644 -0.212954 -0.146781 2 13 0 -0.736672 0.468912 -0.121319 3 17 0 2.087366 -2.343424 -0.146337 4 17 0 3.190441 1.137538 -0.221254 5 35 0 -2.639572 -0.972365 -0.089436 6 17 0 -1.412390 2.599287 -0.166874 7 17 0 0.317894 0.109725 -1.256725 8 35 0 0.357345 0.147205 1.059022 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7163282 0.3720683 0.2860824 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 914.5308036930 Hartrees. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4344. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.10D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "H:\3rd year labs inorganic\project\al2cl4br2_bridgingtransbr_c1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999982 0.001006 -0.000475 -0.005823 Ang= 0.68 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2351.24437506 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 -0.584766195 0.713039739 -0.000675913 2 13 0.708458224 -0.581073790 -0.006846160 3 17 0.011938256 -0.010444013 -0.020386613 4 17 0.011786103 -0.010279274 0.020319339 5 35 -0.005228569 0.006866472 -0.011364044 6 17 -0.010417012 0.011883893 0.019947750 7 17 0.666602513 0.667467988 -0.000128484 8 35 -0.798373319 -0.797461015 -0.000865876 ------------------------------------------------------------------- Cartesian Forces: Max 0.798373319 RMS 0.400800110 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.730332798 RMS 0.235183879 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 9.0095D-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)= 0.05570238 RMS(Int)= 0.03930028 Iteration 2 RMS(Cart)= 0.03879807 RMS(Int)= 0.00273779 Iteration 3 RMS(Cart)= 0.00068015 RMS(Int)= 0.00271183 Iteration 4 RMS(Cart)= 0.00000071 RMS(Int)= 0.00271183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22423 -0.02577 -0.01752 0.00000 -0.01752 4.20671 R2 4.22431 -0.02558 -0.01736 0.00000 -0.01736 4.20695 R3 3.00591 0.63069 0.17926 0.00000 0.17627 3.18218 R4 3.10117 0.72990 0.36995 0.00000 0.37269 3.47387 R5 4.51139 -0.01420 -0.01011 0.00000 -0.01011 4.50129 R6 4.22436 -0.02538 -0.01725 0.00000 -0.01725 4.20710 R7 3.00595 0.63156 0.17950 0.00000 0.17650 3.18245 R8 3.10144 0.73033 0.37025 0.00000 0.37300 3.47444 A1 1.91215 0.00358 0.00154 0.00000 0.00116 1.91331 A2 1.98390 -0.01570 -0.01476 0.00000 -0.01482 1.96907 A3 1.98595 -0.01154 -0.01067 0.00000 -0.01058 1.97537 A4 1.98358 -0.01587 -0.01484 0.00000 -0.01490 1.96868 A5 1.98549 -0.01164 -0.01070 0.00000 -0.01062 1.97487 A6 1.59806 0.05568 0.05458 0.00000 0.05425 1.65232 A7 1.91206 0.00321 0.00131 0.00000 0.00093 1.91299 A8 1.98411 -0.01497 -0.01426 0.00000 -0.01434 1.96977 A9 1.98601 -0.01069 -0.01008 0.00000 -0.01000 1.97600 A10 1.98346 -0.01617 -0.01510 0.00000 -0.01514 1.96831 A11 1.98554 -0.01208 -0.01109 0.00000 -0.01099 1.97455 A12 1.59796 0.05526 0.05440 0.00000 0.05408 1.65203 A13 1.57397 -0.03239 0.00628 0.00000 -0.00378 1.57020 A14 1.51319 -0.07855 -0.11527 0.00000 -0.10455 1.40864 D1 2.04044 0.01096 0.01179 0.00000 0.01146 2.05190 D2 -2.03967 -0.01133 -0.01207 0.00000 -0.01175 -2.05143 D3 0.00009 -0.00027 -0.00018 0.00000 -0.00019 -0.00011 D4 -2.03865 -0.00746 -0.00824 0.00000 -0.00810 -2.04676 D5 2.03802 0.00775 0.00848 0.00000 0.00834 2.04636 D6 -0.00008 0.00026 0.00018 0.00000 0.00018 0.00010 D7 -2.04051 -0.01191 -0.01249 0.00000 -0.01218 -2.05269 D8 2.03964 0.01053 0.01149 0.00000 0.01116 2.05081 D9 -0.00009 0.00027 0.00018 0.00000 0.00019 0.00011 D10 2.03886 0.00829 0.00885 0.00000 0.00874 2.04760 D11 -2.03784 -0.00708 -0.00801 0.00000 -0.00785 -2.04569 D12 0.00008 -0.00026 -0.00018 0.00000 -0.00018 -0.00010 Item Value Threshold Converged? Maximum Force 0.730333 0.000450 NO RMS Force 0.235184 0.000300 NO Maximum Displacement 0.281173 0.001800 NO RMS Displacement 0.088741 0.001200 NO Predicted change in Energy=-4.924268D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.807060 2.121660 -0.001133 2 13 0 -0.124338 0.437371 0.000350 3 17 0 -2.672216 3.070961 1.817061 4 17 0 -2.667618 3.070952 -1.821670 5 35 0 0.890179 -0.489036 1.946203 6 17 0 0.824882 -0.424859 -1.819532 7 17 0 -0.123125 2.121453 0.000647 8 35 0 -1.956974 0.289492 -0.001807 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.380837 0.000000 3 Cl 2.226094 4.089977 0.000000 4 Cl 2.226224 4.089472 3.638734 0.000000 5 Br 4.228824 2.381978 5.037947 6.287154 0.000000 6 Cl 4.088820 2.226304 6.138017 4.941482 3.766848 7 Cl 1.683936 1.684082 3.270901 3.270601 3.409784 8 Br 1.838290 1.838594 3.399473 3.399034 3.536542 6 7 8 6 Cl 0.000000 7 Cl 3.270393 0.000000 8 Br 3.398991 2.592120 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 1.481010 -0.205423 -0.172748 2 13 0 -0.802485 0.467411 -0.136232 3 17 0 2.196087 -2.313425 -0.194846 4 17 0 3.221347 1.175951 -0.310961 5 35 0 -2.670000 -1.011056 -0.117727 6 17 0 -1.517832 2.573336 -0.235157 7 17 0 0.311108 0.099680 -1.344875 8 35 0 0.372774 0.167911 1.245613 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6726738 0.3461657 0.2773470 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 886.9113725846 Hartrees. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 700 LenP2D= 4307. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.36D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "H:\3rd year labs inorganic\project\al2cl4br2_bridgingtransbr_c1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 0.002930 -0.001147 -0.009229 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) = -2351.82209813 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 -0.400167812 0.354512426 -0.000622196 2 13 0.349756963 -0.396766409 -0.006398633 3 17 0.011202474 -0.011547645 -0.019474676 4 17 0.011088378 -0.011459187 0.019465317 5 35 -0.006526066 0.006639528 -0.011123233 6 17 -0.011493822 0.011141114 0.019087383 7 17 0.426776049 0.427173345 0.000067320 8 35 -0.380636165 -0.379693173 -0.001001281 ------------------------------------------------------------------- Cartesian Forces: Max 0.427173345 RMS 0.225589698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.408582164 RMS 0.131169845 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)= 0.06094900 RMS(Int)= 0.10390518 Iteration 2 RMS(Cart)= 0.05281037 RMS(Int)= 0.04834643 Iteration 3 RMS(Cart)= 0.04408755 RMS(Int)= 0.00641495 Iteration 4 RMS(Cart)= 0.00058172 RMS(Int)= 0.00640731 Iteration 5 RMS(Cart)= 0.00000080 RMS(Int)= 0.00640731 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.20671 -0.02519 -0.02949 0.00000 -0.02949 4.17722 R2 4.20695 -0.02509 -0.02921 0.00000 -0.02921 4.17774 R3 3.18218 0.40794 0.29669 0.00000 0.29068 3.47286 R4 3.47387 0.35140 0.62731 0.00000 0.63238 4.10625 R5 4.50129 -0.01445 -0.01701 0.00000 -0.01701 4.48427 R6 4.20710 -0.02482 -0.02904 0.00000 -0.02904 4.17806 R7 3.18245 0.40858 0.29708 0.00000 0.29108 3.47354 R8 3.47444 0.35181 0.62783 0.00000 0.63291 4.10735 A1 1.91331 0.00403 0.00195 0.00000 0.00082 1.91413 A2 1.96907 -0.00512 -0.02495 0.00000 -0.02499 1.94409 A3 1.97537 -0.00350 -0.01780 0.00000 -0.01743 1.95794 A4 1.96868 -0.00530 -0.02507 0.00000 -0.02512 1.94356 A5 1.97487 -0.00366 -0.01787 0.00000 -0.01753 1.95734 A6 1.65232 0.01381 0.09132 0.00000 0.08986 1.74217 A7 1.91299 0.00364 0.00156 0.00000 0.00044 1.91343 A8 1.96977 -0.00450 -0.02414 0.00000 -0.02426 1.94551 A9 1.97600 -0.00277 -0.01684 0.00000 -0.01654 1.95947 A10 1.96831 -0.00559 -0.02549 0.00000 -0.02548 1.94284 A11 1.97455 -0.00397 -0.01850 0.00000 -0.01811 1.95644 A12 1.65203 0.01350 0.09102 0.00000 0.08957 1.74160 A13 1.57020 -0.03963 -0.00636 0.00000 -0.02996 1.54024 A14 1.40864 0.01233 -0.17598 0.00000 -0.14947 1.25917 D1 2.05190 0.00134 0.01929 0.00000 0.01826 2.07016 D2 -2.05143 -0.00161 -0.01978 0.00000 -0.01878 -2.07020 D3 -0.00011 -0.00026 -0.00033 0.00000 -0.00037 -0.00047 D4 -2.04676 -0.00010 -0.01364 0.00000 -0.01319 -2.05995 D5 2.04636 0.00032 0.01404 0.00000 0.01358 2.05994 D6 0.00010 0.00025 0.00031 0.00000 0.00032 0.00042 D7 -2.05269 -0.00220 -0.02050 0.00000 -0.01951 -2.07220 D8 2.05081 0.00101 0.01879 0.00000 0.01776 2.06857 D9 0.00011 0.00026 0.00033 0.00000 0.00037 0.00047 D10 2.04760 0.00087 0.01471 0.00000 0.01432 2.06191 D11 -2.04569 0.00027 -0.01322 0.00000 -0.01272 -2.05841 D12 -0.00010 -0.00025 -0.00031 0.00000 -0.00032 -0.00042 Item Value Threshold Converged? Maximum Force 0.408582 0.000450 NO RMS Force 0.131170 0.000300 NO Maximum Displacement 0.471548 0.001800 NO RMS Displacement 0.142178 0.001200 NO Predicted change in Energy=-1.564940D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.867058 2.188495 -0.002052 2 13 0 -0.058975 0.377291 0.000755 3 17 0 -2.690668 3.161861 1.803631 4 17 0 -2.683167 3.163199 -1.810753 5 35 0 0.984893 -0.508637 1.938920 6 17 0 0.914708 -0.441628 -1.807433 7 17 0 -0.029496 2.215172 0.001276 8 35 0 -2.206506 0.042242 -0.004226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.559225 0.000000 3 Cl 2.210490 4.234383 0.000000 4 Cl 2.210765 4.234292 3.614392 0.000000 5 Br 4.378986 2.372976 5.196211 6.402897 0.000000 6 Cl 4.232632 2.210935 6.246891 5.093083 3.747610 7 Cl 1.837759 1.838117 3.350603 3.350250 3.493220 8 Br 2.172932 2.173516 3.637964 3.637461 3.776813 6 7 8 6 Cl 0.000000 7 Cl 3.349856 0.000000 8 Br 3.636986 3.075879 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 1.577220 -0.201543 -0.224853 2 13 0 -0.893976 0.461892 -0.173141 3 17 0 2.333012 -2.278658 -0.250152 4 17 0 3.263902 1.207108 -0.466277 5 35 0 -2.716576 -1.057447 -0.145706 6 17 0 -1.653393 2.529616 -0.362972 7 17 0 0.295802 0.061143 -1.515714 8 35 0 0.403699 0.222844 1.554016 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5990175 0.3092679 0.2659633 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 849.2042723566 Hartrees. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4245. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 1.92D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "H:\3rd year labs inorganic\project\al2cl4br2_bridgingtransbr_c1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999891 0.009941 -0.002683 -0.010614 Ang= 1.69 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.22933859 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 -0.226989349 0.110339003 -0.000534455 2 13 0.106108140 -0.223689483 -0.005747745 3 17 0.010750818 -0.013328074 -0.018002610 4 17 0.010667678 -0.013334971 0.018048786 5 35 -0.008744979 0.006907414 -0.010829983 6 17 -0.013246663 0.010682214 0.017703877 7 17 0.198111335 0.198254010 -0.000032084 8 35 -0.076656981 -0.075830114 -0.000605784 ------------------------------------------------------------------- Cartesian Forces: Max 0.226989349 RMS 0.095150517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.200471136 RMS 0.053885521 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)= 0.06232005 RMS(Int)= 0.10586992 Iteration 2 RMS(Cart)= 0.04851736 RMS(Int)= 0.05217392 Iteration 3 RMS(Cart)= 0.04308155 RMS(Int)= 0.00602053 Iteration 4 RMS(Cart)= 0.00131818 RMS(Int)= 0.00576124 Iteration 5 RMS(Cart)= 0.00000776 RMS(Int)= 0.00576124 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00576124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.17722 -0.02458 -0.02953 0.00000 -0.02953 4.14770 R2 4.17774 -0.02458 -0.02925 0.00000 -0.02925 4.14849 R3 3.47286 0.20012 0.29106 0.00000 0.28649 3.75935 R4 4.10625 0.07955 0.63319 0.00000 0.63680 4.74305 R5 4.48427 -0.01527 -0.01703 0.00000 -0.01703 4.46724 R6 4.17806 -0.02427 -0.02908 0.00000 -0.02908 4.14898 R7 3.47354 0.20047 0.29146 0.00000 0.28690 3.76043 R8 4.10735 0.08022 0.63372 0.00000 0.63734 4.74470 A1 1.91413 0.00673 0.00082 0.00000 -0.00052 1.91361 A2 1.94409 0.00356 -0.02502 0.00000 -0.02507 1.91902 A3 1.95794 0.00208 -0.01745 0.00000 -0.01705 1.94089 A4 1.94356 0.00337 -0.02515 0.00000 -0.02521 1.91836 A5 1.95734 0.00182 -0.01755 0.00000 -0.01718 1.94017 A6 1.74217 -0.01943 0.08997 0.00000 0.08824 1.83041 A7 1.91343 0.00632 0.00044 0.00000 -0.00089 1.91254 A8 1.94551 0.00414 -0.02429 0.00000 -0.02443 1.92108 A9 1.95947 0.00263 -0.01656 0.00000 -0.01624 1.94323 A10 1.94284 0.00311 -0.02551 0.00000 -0.02549 1.91734 A11 1.95644 0.00168 -0.01813 0.00000 -0.01770 1.93875 A12 1.74160 -0.01972 0.08968 0.00000 0.08795 1.82955 A13 1.54024 -0.00944 -0.03000 0.00000 -0.05104 1.48920 A14 1.25917 0.04859 -0.14966 0.00000 -0.12515 1.13402 D1 2.07016 -0.00691 0.01828 0.00000 0.01708 2.08724 D2 -2.07020 0.00675 -0.01880 0.00000 -0.01761 -2.08782 D3 -0.00047 -0.00026 -0.00037 0.00000 -0.00041 -0.00088 D4 -2.05995 0.00603 -0.01321 0.00000 -0.01272 -2.07267 D5 2.05994 -0.00586 0.01360 0.00000 0.01311 2.07305 D6 0.00042 0.00024 0.00032 0.00000 0.00035 0.00077 D7 -2.07220 0.00623 -0.01953 0.00000 -0.01838 -2.09057 D8 2.06857 -0.00714 0.01778 0.00000 0.01657 2.08514 D9 0.00047 0.00026 0.00037 0.00000 0.00041 0.00088 D10 2.06191 -0.00533 0.01433 0.00000 0.01392 2.07583 D11 -2.05841 0.00634 -0.01274 0.00000 -0.01221 -2.07062 D12 -0.00042 -0.00024 -0.00032 0.00000 -0.00035 -0.00077 Item Value Threshold Converged? Maximum Force 0.200471 0.000450 NO RMS Force 0.053886 0.000300 NO Maximum Displacement 0.470455 0.001800 NO RMS Displacement 0.136739 0.001200 NO Predicted change in Energy=-3.140383D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.908211 2.245217 -0.002885 2 13 0 -0.003557 0.336196 0.001166 3 17 0 -2.701355 3.232921 1.789544 4 17 0 -2.691702 3.235305 -1.798755 5 35 0 1.059875 -0.520846 1.930650 6 17 0 0.984572 -0.450886 -1.794531 7 17 0 0.079570 2.324394 0.001838 8 35 0 -2.455461 -0.204307 -0.006909 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.696680 0.000000 3 Cl 2.194866 4.343665 0.000000 4 Cl 2.195286 4.344039 3.588312 0.000000 5 Br 4.494352 2.363963 5.315781 6.487793 0.000000 6 Cl 4.341331 2.195546 6.324720 5.206055 3.726599 7 Cl 1.989363 1.989936 3.428535 3.428095 3.574452 8 Br 2.509913 2.510785 3.886161 3.885544 4.026402 6 7 8 6 Cl 0.000000 7 Cl 3.427557 0.000000 8 Br 3.884612 3.580613 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 1.648472 -0.215987 -0.279569 2 13 0 -0.965402 0.445436 -0.231961 3 17 0 2.427064 -2.267205 -0.218435 4 17 0 3.293142 1.186436 -0.663694 5 35 0 -2.756529 -1.093259 -0.119686 6 17 0 -1.752134 2.466922 -0.571177 7 17 0 0.272741 -0.054375 -1.707439 8 35 0 0.442994 0.361171 1.844902 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5287722 0.2789459 0.2576641 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 819.5023362608 Hartrees. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4189. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 2.66D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "H:\3rd year labs inorganic\project\al2cl4br2_bridgingtransbr_c1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999544 0.029202 -0.004047 -0.006549 Ang= 3.46 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.33832245 A.U. after 13 cycles NFock= 13 Conv=0.85D-08 -V/T= 2.0095 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4189. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.131570375 0.042994148 -0.000405826 2 13 0.039441785 -0.128676838 -0.004930488 3 17 0.010340245 -0.014958507 -0.016297146 4 17 0.010280939 -0.015017040 0.016377414 5 35 -0.010915266 0.007147948 -0.010378090 6 17 -0.014834229 0.010270529 0.016096327 7 17 0.081245812 0.081550830 -0.000243123 8 35 0.016011089 0.016688929 -0.000219067 ------------------------------------------------------------------- Cartesian Forces: Max 0.131570375 RMS 0.047055727 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.093309160 RMS 0.026823728 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 0.80295. Iteration 1 RMS(Cart)= 0.05916550 RMS(Int)= 0.07507698 Iteration 2 RMS(Cart)= 0.04128460 RMS(Int)= 0.02503902 Iteration 3 RMS(Cart)= 0.02023077 RMS(Int)= 0.00292603 Iteration 4 RMS(Cart)= 0.00007986 RMS(Int)= 0.00292577 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00292577 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.14770 -0.02378 -0.02371 0.00000 -0.02371 4.12399 R2 4.14849 -0.02384 -0.02349 0.00000 -0.02349 4.12500 R3 3.75935 0.09295 0.23004 0.00000 0.22801 3.98736 R4 4.74305 -0.00316 0.51132 0.00000 0.51285 5.25590 R5 4.46724 -0.01597 -0.01368 0.00000 -0.01368 4.45357 R6 4.14898 -0.02352 -0.02335 0.00000 -0.02335 4.12563 R7 3.76043 0.09331 0.23036 0.00000 0.22834 3.98877 R8 4.74470 -0.00234 0.51175 0.00000 0.51329 5.25799 A1 1.91361 0.01019 -0.00042 0.00000 -0.00132 1.91229 A2 1.91902 0.00715 -0.02013 0.00000 -0.02021 1.89881 A3 1.94089 0.00235 -0.01369 0.00000 -0.01349 1.92739 A4 1.91836 0.00695 -0.02024 0.00000 -0.02033 1.89803 A5 1.94017 0.00209 -0.01379 0.00000 -0.01360 1.92657 A6 1.83041 -0.03001 0.07085 0.00000 0.06984 1.90025 A7 1.91254 0.00977 -0.00071 0.00000 -0.00162 1.91092 A8 1.92108 0.00776 -0.01962 0.00000 -0.01977 1.90131 A9 1.94323 0.00273 -0.01304 0.00000 -0.01290 1.93033 A10 1.91734 0.00675 -0.02047 0.00000 -0.02051 1.89684 A11 1.93875 0.00209 -0.01421 0.00000 -0.01398 1.92477 A12 1.82955 -0.03034 0.07062 0.00000 0.06961 1.89916 A13 1.48920 0.01660 -0.04098 0.00000 -0.05158 1.43762 A14 1.13402 0.04375 -0.10049 0.00000 -0.08787 1.04615 D1 2.08724 -0.01088 0.01371 0.00000 0.01293 2.10017 D2 -2.08782 0.01076 -0.01414 0.00000 -0.01336 -2.10118 D3 -0.00088 -0.00024 -0.00033 0.00000 -0.00036 -0.00124 D4 -2.07267 0.00816 -0.01022 0.00000 -0.00994 -2.08261 D5 2.07305 -0.00806 0.01053 0.00000 0.01026 2.08331 D6 0.00077 0.00021 0.00028 0.00000 0.00031 0.00108 D7 -2.09057 0.01040 -0.01475 0.00000 -0.01400 -2.10457 D8 2.08514 -0.01098 0.01331 0.00000 0.01252 2.09766 D9 0.00088 0.00024 0.00033 0.00000 0.00036 0.00124 D10 2.07583 -0.00754 0.01117 0.00000 0.01094 2.08677 D11 -2.07062 0.00841 -0.00980 0.00000 -0.00949 -2.08011 D12 -0.00077 -0.00021 -0.00028 0.00000 -0.00031 -0.00108 Item Value Threshold Converged? Maximum Force 0.093309 0.000450 NO RMS Force 0.026824 0.000300 NO Maximum Displacement 0.377334 0.001800 NO RMS Displacement 0.107495 0.001200 NO Predicted change in Energy=-2.396755D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.929442 2.282974 -0.003477 2 13 0 0.033257 0.315102 0.001489 3 17 0 -2.704085 3.277715 1.777799 4 17 0 -2.693137 3.280782 -1.788419 5 35 0 1.107894 -0.525037 1.923330 6 17 0 1.028331 -0.452595 -1.783668 7 17 0 0.176050 2.421033 0.002252 8 35 0 -2.655137 -0.401980 -0.009187 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.779341 0.000000 3 Cl 2.182321 4.407425 0.000000 4 Cl 2.182858 4.408203 3.566236 0.000000 5 Br 4.563215 2.356725 5.386398 6.535226 0.000000 6 Cl 4.404639 2.183190 6.366333 5.271381 3.708560 7 Cl 2.110022 2.110767 3.490221 3.489685 3.638435 8 Br 2.781303 2.782406 4.090949 4.090214 4.232041 6 7 8 6 Cl 0.000000 7 Cl 3.489074 0.000000 8 Br 4.088922 3.998144 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 1.688216 -0.292870 -0.280892 2 13 0 -1.010114 0.369402 -0.352635 3 17 0 2.476560 -2.264399 0.223199 4 17 0 3.305322 0.974353 -1.018443 5 35 0 -2.783534 -1.109536 0.118403 6 17 0 -1.811237 2.235187 -1.154735 7 17 0 0.245339 -0.507196 -1.805478 8 35 0 0.483904 0.868394 1.940986 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4767023 0.2594788 0.2517013 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 800.0334115933 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: "H:\3rd year labs inorganic\project\al2cl4br2_bridgingtransbr_c1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.993279 0.115615 -0.004892 -0.002560 Ang= 13.29 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) = -2352.34579573 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 -0.083462363 0.031755893 -0.000325242 2 13 0.028634228 -0.081087132 -0.004141115 3 17 0.009776321 -0.015908834 -0.014538101 4 17 0.009732975 -0.015983083 0.014653176 5 35 -0.012319870 0.007090384 -0.009694047 6 17 -0.015742470 0.009729230 0.014459423 7 17 0.028505080 0.028987419 -0.000366642 8 35 0.034876098 0.035416121 -0.000047450 ------------------------------------------------------------------- Cartesian Forces: Max 0.083462363 RMS 0.029918504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.044105992 RMS 0.018956996 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06054 0.08891 0.10735 0.14129 0.17088 Eigenvalues --- 0.17088 0.17124 0.17550 0.18895 0.19308 Eigenvalues --- 0.21070 0.21088 0.21109 0.21131 0.25665 Eigenvalues --- 1.18310 2.35185 2.63305 RFO step: Lambda=-3.35599249D-02 EMin= 6.05380198D-02 Quartic linear search produced a step of -0.34146. Iteration 1 RMS(Cart)= 0.08589254 RMS(Int)= 0.00427158 Iteration 2 RMS(Cart)= 0.00412398 RMS(Int)= 0.00121309 Iteration 3 RMS(Cart)= 0.00000459 RMS(Int)= 0.00121309 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00121309 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.12399 -0.02259 0.00810 -0.11218 -0.10409 4.01990 R2 4.12500 -0.02270 0.00802 -0.11266 -0.10464 4.02037 R3 3.98736 0.04366 -0.07786 0.02733 -0.05042 3.93694 R4 5.25590 -0.02089 -0.17512 -0.00279 -0.17797 5.07793 R5 4.45357 -0.01605 0.00467 -0.13059 -0.12592 4.32765 R6 4.12563 -0.02242 0.00797 -0.11123 -0.10325 4.02238 R7 3.98877 0.04411 -0.07797 0.02751 -0.05037 3.93841 R8 5.25799 -0.02009 -0.17527 -0.00211 -0.17747 5.08052 A1 1.91229 0.01286 0.00045 0.06327 0.06199 1.97428 A2 1.89881 0.00871 0.00690 0.02688 0.03115 1.92996 A3 1.92739 0.00105 0.00461 -0.00109 0.00241 1.92980 A4 1.89803 0.00853 0.00694 0.02618 0.03050 1.92852 A5 1.92657 0.00083 0.00464 -0.00191 0.00163 1.92819 A6 1.90025 -0.03201 -0.02385 -0.11359 -0.13830 1.76196 A7 1.91092 0.01239 0.00055 0.06131 0.06013 1.97105 A8 1.90131 0.00935 0.00675 0.02939 0.03367 1.93498 A9 1.93033 0.00134 0.00440 0.00022 0.00373 1.93405 A10 1.89684 0.00834 0.00700 0.02484 0.02917 1.92601 A11 1.92477 0.00093 0.00477 -0.00223 0.00133 1.92610 A12 1.89916 -0.03236 -0.02377 -0.11373 -0.13834 1.76082 A13 1.43762 0.02844 0.01761 0.13191 0.15085 1.58847 A14 1.04615 0.03593 0.03000 0.09540 0.12578 1.17194 D1 2.10017 -0.01281 -0.00442 -0.05396 -0.05919 2.04098 D2 -2.10118 0.01269 0.00456 0.05307 0.05844 -2.04274 D3 -0.00124 -0.00022 0.00012 -0.00106 -0.00085 -0.00209 D4 -2.08261 0.00873 0.00339 0.03904 0.04119 -2.04143 D5 2.08331 -0.00866 -0.00350 -0.03841 -0.04067 2.04265 D6 0.00108 0.00019 -0.00010 0.00089 0.00068 0.00176 D7 -2.10457 0.01243 0.00478 0.05150 0.05726 -2.04732 D8 2.09766 -0.01278 -0.00427 -0.05391 -0.05891 2.03875 D9 0.00124 0.00022 -0.00012 0.00106 0.00085 0.00209 D10 2.08677 -0.00815 -0.00374 -0.03587 -0.03844 2.04833 D11 -2.08011 0.00891 0.00324 0.03979 0.04177 -2.03834 D12 -0.00108 -0.00019 0.00010 -0.00089 -0.00068 -0.00176 Item Value Threshold Converged? Maximum Force 0.044106 0.000450 NO RMS Force 0.018957 0.000300 NO Maximum Displacement 0.248177 0.001800 NO RMS Displacement 0.085452 0.001200 NO Predicted change in Energy=-2.000246D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.987714 2.360279 -0.002914 2 13 0 0.112136 0.256034 0.004130 3 17 0 -2.730704 3.271614 1.769820 4 17 0 -2.719752 3.271537 -1.780533 5 35 0 1.095800 -0.549798 1.908747 6 17 0 1.022251 -0.478934 -1.774138 7 17 0 0.095521 2.340082 0.001883 8 35 0 -2.523807 -0.272821 -0.006877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.972753 0.000000 3 Cl 2.127240 4.504788 0.000000 4 Cl 2.127487 4.505315 3.550369 0.000000 5 Br 4.650920 2.290094 5.409679 6.540018 0.000000 6 Cl 4.500917 2.128550 6.380511 5.297987 3.684301 7 Cl 2.083338 2.084115 3.461344 3.459823 3.603900 8 Br 2.687123 2.688495 3.970198 3.968214 4.104618 6 7 8 6 Cl 0.000000 7 Cl 3.458313 0.000000 8 Br 3.967396 3.699759 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 1.788075 -0.237566 -0.312688 2 13 0 -1.107296 0.435588 -0.281829 3 17 0 2.524299 -2.226450 -0.146972 4 17 0 3.311486 1.183953 -0.742460 5 35 0 -2.771517 -1.124473 -0.079076 6 17 0 -1.847202 2.389624 -0.688042 7 17 0 0.271313 -0.134496 -1.737156 8 35 0 0.449563 0.461930 1.909860 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5156561 0.2654429 0.2507699 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 807.6292299549 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: "H:\3rd year labs inorganic\project\al2cl4br2_bridgingtransbr_c1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995558 -0.093928 0.002894 -0.005721 Ang= -10.80 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) = -2352.37348574 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 -0.073529601 0.009507237 -0.000338086 2 13 0.006797206 -0.071176309 -0.004756706 3 17 0.004858767 -0.007560467 -0.004683632 4 17 0.004819763 -0.007552832 0.004756609 5 35 -0.004228583 0.002158758 0.000680889 6 17 -0.007500787 0.004856255 0.004563771 7 17 0.041184865 0.041625857 -0.000222696 8 35 0.027598370 0.028141500 -0.000000150 ------------------------------------------------------------------- Cartesian Forces: Max 0.073529601 RMS 0.025774544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051256842 RMS 0.015491213 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 1.4230D+00 Trust test= 1.38D+00 RLast= 4.74D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05262 0.09485 0.10709 0.12081 0.14976 Eigenvalues --- 0.17088 0.17088 0.18364 0.18637 0.19603 Eigenvalues --- 0.20058 0.20112 0.20196 0.20216 0.23676 Eigenvalues --- 1.21148 2.19923 2.67591 RFO step: Lambda=-7.96767831D-03 EMin= 5.26161239D-02 Quartic linear search produced a step of 0.84907. Iteration 1 RMS(Cart)= 0.08776396 RMS(Int)= 0.00563030 Iteration 2 RMS(Cart)= 0.00437193 RMS(Int)= 0.00294718 Iteration 3 RMS(Cart)= 0.00000529 RMS(Int)= 0.00294718 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00294718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.01990 -0.00884 -0.08838 -0.00141 -0.08978 3.93012 R2 4.02037 -0.00887 -0.08884 -0.00126 -0.09011 3.93026 R3 3.93694 0.05085 -0.04281 0.06154 0.01848 3.95542 R4 5.07793 -0.01747 -0.15111 0.07253 -0.07838 4.99955 R5 4.32765 -0.00201 -0.10691 0.09104 -0.01587 4.31178 R6 4.02238 -0.00870 -0.08767 -0.00066 -0.08833 3.93404 R7 3.93841 0.05126 -0.04276 0.06179 0.01876 3.95717 R8 5.08052 -0.01677 -0.15068 0.07324 -0.07724 5.00328 A1 1.97428 0.00897 0.05264 0.04436 0.09316 2.06744 A2 1.92996 0.00321 0.02645 -0.00277 0.01713 1.94709 A3 1.92980 0.00007 0.00205 -0.00866 -0.00946 1.92034 A4 1.92852 0.00313 0.02589 -0.00257 0.01690 1.94542 A5 1.92819 -0.00003 0.00138 -0.00855 -0.00989 1.91830 A6 1.76196 -0.01824 -0.11742 -0.03057 -0.15032 1.61163 A7 1.97105 0.00877 0.05105 0.04415 0.09136 2.06241 A8 1.93498 0.00371 0.02859 -0.00070 0.02173 1.95671 A9 1.93405 0.00035 0.00316 -0.00753 -0.00665 1.92741 A10 1.92601 0.00293 0.02477 -0.00405 0.01404 1.94005 A11 1.92610 -0.00009 0.00113 -0.00979 -0.01173 1.91437 A12 1.76082 -0.01852 -0.11746 -0.03079 -0.15053 1.61029 A13 1.58847 0.00912 0.12808 0.03609 0.16538 1.75385 A14 1.17194 0.02764 0.10680 0.02527 0.13546 1.30740 D1 2.04098 -0.00821 -0.05026 -0.02731 -0.07826 1.96271 D2 -2.04274 0.00809 0.04962 0.02628 0.07670 -1.96604 D3 -0.00209 -0.00011 -0.00073 -0.00036 -0.00086 -0.00295 D4 -2.04143 0.00589 0.03497 0.02290 0.05455 -1.98688 D5 2.04265 -0.00577 -0.03453 -0.02195 -0.05325 1.98940 D6 0.00176 0.00010 0.00058 0.00028 0.00062 0.00238 D7 -2.04732 0.00797 0.04861 0.02559 0.07541 -1.97191 D8 2.03875 -0.00829 -0.05002 -0.02819 -0.07869 1.96005 D9 0.00209 0.00011 0.00073 0.00036 0.00086 0.00295 D10 2.04833 -0.00548 -0.03264 -0.02048 -0.05009 1.99825 D11 -2.03834 0.00608 0.03546 0.02404 0.05610 -1.98224 D12 -0.00176 -0.00010 -0.00058 -0.00028 -0.00062 -0.00238 Item Value Threshold Converged? Maximum Force 0.051257 0.000450 NO RMS Force 0.015491 0.000300 NO Maximum Displacement 0.211142 0.001800 NO RMS Displacement 0.087494 0.001200 NO Predicted change in Energy=-1.284463D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.064090 2.461218 -0.005970 2 13 0 0.210373 0.183352 0.000073 3 17 0 -2.758839 3.270236 1.779550 4 17 0 -2.751707 3.270221 -1.794345 5 35 0 1.108515 -0.593621 1.948349 6 17 0 1.014053 -0.501056 -1.794252 7 17 0 0.020156 2.268734 -0.003692 8 35 0 -2.414730 -0.161089 -0.009594 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.218988 0.000000 3 Cl 2.079728 4.638061 0.000000 4 Cl 2.079805 4.639246 3.573902 0.000000 5 Br 4.818383 2.281694 5.469398 6.621053 0.000000 6 Cl 4.631197 2.081807 6.421014 5.329492 3.744937 7 Cl 2.093116 2.094043 3.450473 3.448570 3.631538 8 Br 2.645648 2.647620 3.885027 3.882368 4.053871 6 7 8 6 Cl 0.000000 7 Cl 3.444660 0.000000 8 Br 3.880353 3.439875 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 1.917646 -0.245156 -0.319670 2 13 0 -1.215796 0.490011 -0.265291 3 17 0 2.543190 -2.226723 -0.233913 4 17 0 3.350616 1.234910 -0.605307 5 35 0 -2.814629 -1.132347 -0.131830 6 17 0 -1.835000 2.461676 -0.516375 7 17 0 0.298421 -0.005491 -1.624203 8 35 0 0.437575 0.330135 1.796431 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5419769 0.2666482 0.2435662 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 808.2165283442 Hartrees. Warning! Br atom 5 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: "H:\3rd year labs inorganic\project\al2cl4br2_bridgingtransbr_c1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999530 -0.030542 0.002459 0.001081 Ang= -3.51 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) = -2352.38796183 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 -0.052102117 -0.011105687 -0.000155560 2 13 -0.009005621 -0.053777071 0.004586059 3 17 -0.000595883 0.000887874 0.005397802 4 17 -0.000612778 0.000940296 -0.005398981 5 35 -0.001273668 0.001345844 0.000084225 6 17 0.000922549 -0.000593438 -0.004937241 7 17 0.044897475 0.044515723 0.000211308 8 35 0.017770043 0.017786459 0.000212387 ------------------------------------------------------------------- Cartesian Forces: Max 0.053777071 RMS 0.020967695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.047665739 RMS 0.012537314 Search for a local minimum. Step number 8 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.45D-02 DEPred=-1.28D-02 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 4.27D-01 DXNew= 1.4270D+00 1.2798D+00 Trust test= 1.13D+00 RLast= 4.27D-01 DXMaxT set to 1.28D+00 ITU= 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06005 0.09153 0.10078 0.10674 0.16059 Eigenvalues --- 0.17088 0.17088 0.18569 0.18684 0.18862 Eigenvalues --- 0.18866 0.19779 0.19910 0.20474 0.23915 Eigenvalues --- 1.23957 1.92447 2.71977 RFO step: Lambda=-4.53304757D-03 EMin= 6.00468028D-02 Quartic linear search produced a step of 0.28158. Iteration 1 RMS(Cart)= 0.03640221 RMS(Int)= 0.00115776 Iteration 2 RMS(Cart)= 0.00079398 RMS(Int)= 0.00087637 Iteration 3 RMS(Cart)= 0.00000066 RMS(Int)= 0.00087637 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.93012 0.00518 -0.02528 0.02757 0.00229 3.93241 R2 3.93026 0.00521 -0.02537 0.02776 0.00239 3.93265 R3 3.95542 0.04767 0.00520 0.05488 0.06009 4.01550 R4 4.99955 -0.01276 -0.02207 0.06154 0.03947 5.03902 R5 4.31178 -0.00089 -0.00447 -0.02965 -0.03412 4.27765 R6 3.93404 0.00481 -0.02487 0.02482 -0.00005 3.93399 R7 3.95717 0.04740 0.00528 0.05480 0.06008 4.01725 R8 5.00328 -0.01270 -0.02175 0.06164 0.03989 5.04317 A1 2.06744 0.00339 0.02623 0.02552 0.05094 2.11838 A2 1.94709 -0.00080 0.00482 -0.00678 -0.00386 1.94324 A3 1.92034 -0.00032 -0.00266 -0.00672 -0.01043 1.90992 A4 1.94542 -0.00067 0.00476 -0.00600 -0.00308 1.94234 A5 1.91830 -0.00010 -0.00279 -0.00567 -0.00944 1.90886 A6 1.61163 -0.00305 -0.04233 -0.00931 -0.05238 1.55925 A7 2.06241 0.00310 0.02572 0.02347 0.04838 2.11079 A8 1.95671 -0.00091 0.00612 -0.00750 -0.00316 1.95355 A9 1.92741 -0.00017 -0.00187 -0.00588 -0.00866 1.91875 A10 1.94005 -0.00051 0.00395 -0.00481 -0.00272 1.93733 A11 1.91437 0.00006 -0.00330 -0.00427 -0.00861 1.90575 A12 1.61029 -0.00300 -0.04239 -0.00929 -0.05240 1.55789 A13 1.75385 -0.00993 0.04657 0.00991 0.05723 1.81108 A14 1.30740 0.01598 0.03814 0.00869 0.04756 1.35496 D1 1.96271 -0.00172 -0.02204 -0.01208 -0.03384 1.92888 D2 -1.96604 0.00176 0.02160 0.01240 0.03376 -1.93227 D3 -0.00295 0.00015 -0.00024 0.00084 0.00063 -0.00233 D4 -1.98688 0.00211 0.01536 0.01194 0.02616 -1.96072 D5 1.98940 -0.00210 -0.01499 -0.01219 -0.02609 1.96331 D6 0.00238 -0.00010 0.00017 -0.00068 -0.00054 0.00184 D7 -1.97191 0.00161 0.02123 0.01152 0.03260 -1.93932 D8 1.96005 -0.00149 -0.02216 -0.01049 -0.03236 1.92770 D9 0.00295 -0.00015 0.00024 -0.00084 -0.00063 0.00233 D10 1.99825 -0.00221 -0.01410 -0.01272 -0.02579 1.97245 D11 -1.98224 0.00185 0.01580 0.01051 0.02520 -1.95704 D12 -0.00238 0.00010 -0.00017 0.00068 0.00053 -0.00184 Item Value Threshold Converged? Maximum Force 0.047666 0.000450 NO RMS Force 0.012537 0.000300 NO Maximum Displacement 0.094220 0.001800 NO RMS Displacement 0.036544 0.001200 NO Predicted change in Energy=-3.094107D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.102632 2.509515 -0.005158 2 13 0 0.260232 0.142817 0.001807 3 17 0 -2.774856 3.278115 1.808039 4 17 0 -2.767690 3.278328 -1.821054 5 35 0 1.109515 -0.603170 1.962999 6 17 0 1.025697 -0.519975 -1.817141 7 17 0 0.006799 2.253491 -0.001997 8 35 0 -2.393333 -0.141126 -0.007377 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.344313 0.000000 3 Cl 2.080941 4.722746 0.000000 4 Cl 2.081071 4.724676 3.629101 0.000000 5 Br 4.886751 2.263637 5.493335 6.664668 0.000000 6 Cl 4.716728 2.081778 6.481637 5.368138 3.781984 7 Cl 2.124913 2.125839 3.473282 3.472326 3.638365 8 Br 2.666535 2.668729 3.890052 3.888731 4.045468 6 7 8 6 Cl 0.000000 7 Cl 3.467710 0.000000 8 Br 3.886970 3.390406 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 1.979569 -0.249538 -0.324959 2 13 0 -1.278123 0.504268 -0.264503 3 17 0 2.561094 -2.246091 -0.248018 4 17 0 3.372608 1.275707 -0.577793 5 35 0 -2.820376 -1.148193 -0.142519 6 17 0 -1.854897 2.492661 -0.482274 7 17 0 0.301903 0.018553 -1.601211 8 35 0 0.432066 0.305176 1.774549 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5399541 0.2647772 0.2392000 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 801.7398858666 Hartrees. Warning! Br atom 5 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: "H:\3rd year labs inorganic\project\al2cl4br2_bridgingtransbr_c1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 -0.006303 0.000657 -0.001505 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) = -2352.39238149 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 -0.039675183 -0.015960736 -0.000166796 2 13 -0.015521420 -0.039826384 0.000813431 3 17 -0.000675437 0.001523171 0.003430700 4 17 -0.000683543 0.001548311 -0.003391766 5 35 0.001185077 -0.000434446 0.002739450 6 17 0.001600954 -0.000764119 -0.003672301 7 17 0.037951866 0.037944997 0.000105619 8 35 0.015817687 0.015969207 0.000141662 ------------------------------------------------------------------- Cartesian Forces: Max 0.039826384 RMS 0.017195770 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.037716166 RMS 0.010250663 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= 2.1524D+00 5.6090D-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 --- 0.05925 0.08713 0.10050 0.10660 0.16490 Eigenvalues --- 0.17088 0.17095 0.18225 0.18248 0.18437 Eigenvalues --- 0.18446 0.19282 0.20321 0.20716 0.24942 Eigenvalues --- 1.24995 1.28622 2.73572 RFO step: Lambda=-2.29899533D-03 EMin= 5.92542296D-02 Quartic linear search produced a step of 0.96529. Iteration 1 RMS(Cart)= 0.03489425 RMS(Int)= 0.00089662 Iteration 2 RMS(Cart)= 0.00062879 RMS(Int)= 0.00062984 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00062984 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.93241 0.00377 0.00221 0.00455 0.00677 3.93918 R2 3.93265 0.00375 0.00231 0.00416 0.00647 3.93912 R3 4.01550 0.03769 0.05800 0.01836 0.07635 4.09185 R4 5.03902 -0.01319 0.03810 -0.01383 0.02429 5.06331 R5 4.27765 0.00296 -0.03294 0.04553 0.01259 4.29024 R6 3.93399 0.00404 -0.00005 0.00890 0.00885 3.94284 R7 4.01725 0.03772 0.05800 0.01848 0.07646 4.09371 R8 5.04317 -0.01299 0.03850 -0.01344 0.02508 5.06824 A1 2.11838 0.00056 0.04917 0.00314 0.05202 2.17040 A2 1.94324 -0.00128 -0.00372 -0.00647 -0.01134 1.93189 A3 1.90992 0.00004 -0.01006 0.00085 -0.01015 1.89977 A4 1.94234 -0.00119 -0.00297 -0.00613 -0.01019 1.93215 A5 1.90886 0.00018 -0.00911 0.00130 -0.00870 1.90016 A6 1.55925 0.00221 -0.05056 0.00939 -0.04176 1.51749 A7 2.11079 0.00068 0.04670 0.00478 0.05118 2.16197 A8 1.95355 -0.00136 -0.00305 -0.00636 -0.01049 1.94306 A9 1.91875 -0.00001 -0.00836 0.00019 -0.00907 1.90967 A10 1.93733 -0.00117 -0.00262 -0.00674 -0.01042 1.92690 A11 1.90575 0.00015 -0.00831 0.00029 -0.00890 1.89685 A12 1.55789 0.00216 -0.05058 0.00926 -0.04190 1.51599 A13 1.81108 -0.01450 0.05524 -0.01862 0.03713 1.84820 A14 1.35496 0.01013 0.04591 -0.00002 0.04654 1.40150 D1 1.92888 0.00086 -0.03266 0.00401 -0.02802 1.90086 D2 -1.93227 -0.00087 0.03259 -0.00437 0.02764 -1.90463 D3 -0.00233 0.00008 0.00060 0.00008 0.00066 -0.00167 D4 -1.96072 0.00049 0.02525 0.00322 0.02764 -1.93308 D5 1.96331 -0.00046 -0.02518 -0.00290 -0.02731 1.93600 D6 0.00184 -0.00003 -0.00052 -0.00005 -0.00053 0.00131 D7 -1.93932 -0.00079 0.03146 -0.00334 0.02753 -1.91178 D8 1.92770 0.00082 -0.03124 0.00311 -0.02755 1.90015 D9 0.00233 -0.00008 -0.00060 -0.00008 -0.00066 0.00166 D10 1.97245 -0.00059 -0.02490 -0.00316 -0.02729 1.94516 D11 -1.95704 0.00046 0.02432 0.00377 0.02734 -1.92970 D12 -0.00184 0.00003 0.00052 0.00005 0.00053 -0.00131 Item Value Threshold Converged? Maximum Force 0.037716 0.000450 NO RMS Force 0.010251 0.000300 NO Maximum Displacement 0.076172 0.001800 NO RMS Displacement 0.034931 0.001200 NO Predicted change in Energy=-2.430733D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.141999 2.549718 -0.005709 2 13 0 0.300540 0.103367 0.000512 3 17 0 -2.785920 3.280231 1.837374 4 17 0 -2.780732 3.282445 -1.849685 5 35 0 1.112157 -0.614655 1.995499 6 17 0 1.029501 -0.532385 -1.848205 7 17 0 0.002335 2.249041 -0.002587 8 35 0 -2.372150 -0.119768 -0.007080 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.456974 0.000000 3 Cl 2.084523 4.795077 0.000000 4 Cl 2.084494 4.798334 3.687063 0.000000 5 Br 4.960607 2.270298 5.512725 6.717694 0.000000 6 Cl 4.790883 2.086460 6.532761 5.391736 3.845472 7 Cl 2.165314 2.166299 3.496165 3.496450 3.663988 8 Br 2.679389 2.682000 3.890142 3.890654 4.049152 6 7 8 6 Cl 0.000000 7 Cl 3.492522 0.000000 8 Br 3.889888 3.354021 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 2.036112 -0.262233 -0.323136 2 13 0 -1.328401 0.529356 -0.259031 3 17 0 2.558052 -2.279245 -0.256211 4 17 0 3.398841 1.298497 -0.551630 5 35 0 -2.839149 -1.161727 -0.148892 6 17 0 -1.846849 2.541024 -0.453244 7 17 0 0.307449 0.038960 -1.591833 8 35 0 0.430644 0.285738 1.750828 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5349056 0.2629475 0.2346534 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 794.7638857393 Hartrees. Warning! Br atom 5 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: "H:\3rd year labs inorganic\project\al2cl4br2_bridgingtransbr_c1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.004923 0.000574 0.001251 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) = -2352.39585317 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0096 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4097. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.026785270 -0.019521315 -0.000045325 2 13 -0.018688080 -0.027291763 0.000829551 3 17 -0.000752191 0.001809719 0.000928917 4 17 -0.000758471 0.001814565 -0.000939986 5 35 0.001151957 -0.000243081 -0.000079890 6 17 0.001716413 -0.000714393 -0.000914171 7 17 0.030290114 0.030251771 0.000110676 8 35 0.013825527 0.013894497 0.000110227 ------------------------------------------------------------------- Cartesian Forces: Max 0.030290114 RMS 0.013578989 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.026982113 RMS 0.008160853 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= 2.1524D+00 5.4041D-01 Trust test= 1.43D+00 RLast= 1.80D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.06047 0.08897 0.10016 0.10655 0.16840 Eigenvalues --- 0.17088 0.17095 0.17892 0.18080 0.18130 Eigenvalues --- 0.18151 0.19051 0.20679 0.20929 0.26060 Eigenvalues --- 0.84142 1.25914 2.74710 RFO step: Lambda=-2.33402107D-03 EMin= 6.04745773D-02 Quartic linear search produced a step of 0.67664. Iteration 1 RMS(Cart)= 0.02060834 RMS(Int)= 0.00037758 Iteration 2 RMS(Cart)= 0.00024796 RMS(Int)= 0.00028498 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00028498 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.93918 0.00169 0.00458 0.00325 0.00783 3.94701 R2 3.93912 0.00170 0.00438 0.00344 0.00782 3.94694 R3 4.09185 0.02698 0.05166 0.01544 0.06704 4.15889 R4 5.06331 -0.01326 0.01644 -0.02909 -0.01261 5.05070 R5 4.29024 0.00042 0.00852 -0.02753 -0.01901 4.27123 R6 3.94284 0.00163 0.00599 0.00112 0.00710 3.94994 R7 4.09371 0.02698 0.05173 0.01541 0.06709 4.16080 R8 5.06824 -0.01315 0.01697 -0.02892 -0.01191 5.05634 A1 2.17040 -0.00220 0.03520 -0.00176 0.03336 2.20376 A2 1.93189 -0.00106 -0.00768 -0.00519 -0.01327 1.91862 A3 1.89977 0.00041 -0.00687 0.00151 -0.00583 1.89394 A4 1.93215 -0.00104 -0.00690 -0.00494 -0.01221 1.91994 A5 1.90016 0.00047 -0.00589 0.00190 -0.00444 1.89572 A6 1.51749 0.00641 -0.02826 0.01429 -0.01424 1.50325 A7 2.16197 -0.00195 0.03463 -0.00120 0.03335 2.19532 A8 1.94306 -0.00127 -0.00710 -0.00619 -0.01368 1.92938 A9 1.90967 0.00023 -0.00614 0.00095 -0.00567 1.90400 A10 1.92690 -0.00099 -0.00705 -0.00447 -0.01188 1.91502 A11 1.89685 0.00045 -0.00602 0.00218 -0.00430 1.89255 A12 1.51599 0.00638 -0.02835 0.01424 -0.01437 1.50162 A13 1.84820 -0.01730 0.02512 -0.02722 -0.00205 1.84615 A14 1.40150 0.00450 0.03149 -0.00132 0.03067 1.43217 D1 1.90086 0.00286 -0.01896 0.00713 -0.01144 1.88942 D2 -1.90463 -0.00281 0.01870 -0.00668 0.01166 -1.89298 D3 -0.00167 0.00005 0.00045 0.00044 0.00087 -0.00080 D4 -1.93308 -0.00114 0.01870 0.00013 0.01853 -1.91455 D5 1.93600 0.00112 -0.01848 -0.00049 -0.01869 1.91731 D6 0.00131 -0.00002 -0.00036 -0.00033 -0.00067 0.00064 D7 -1.91178 -0.00272 0.01863 -0.00659 0.01166 -1.90012 D8 1.90015 0.00275 -0.01864 0.00691 -0.01136 1.88879 D9 0.00166 -0.00005 -0.00045 -0.00044 -0.00086 0.00080 D10 1.94516 0.00098 -0.01847 -0.00109 -0.01926 1.92589 D11 -1.92970 -0.00113 0.01850 0.00005 0.01828 -1.91143 D12 -0.00131 0.00002 0.00036 0.00033 0.00067 -0.00064 Item Value Threshold Converged? Maximum Force 0.026982 0.000450 NO RMS Force 0.008161 0.000300 NO Maximum Displacement 0.046423 0.001800 NO RMS Displacement 0.020533 0.001200 NO Predicted change in Energy=-1.783061D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.164849 2.563286 -0.005085 2 13 0 0.315810 0.078802 0.001440 3 17 0 -2.788412 3.272351 1.857960 4 17 0 -2.783686 3.275579 -1.868432 5 35 0 1.098817 -0.611625 2.006156 6 17 0 1.024833 -0.537595 -1.865740 7 17 0 0.014932 2.259945 -0.001062 8 35 0 -2.353715 -0.102748 -0.005118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.510893 0.000000 3 Cl 2.088669 4.825103 0.000000 4 Cl 2.088632 4.829356 3.726396 0.000000 5 Br 4.977616 2.260238 5.497070 6.722842 0.000000 6 Cl 4.821988 2.090220 6.551524 5.389353 3.873310 7 Cl 2.200790 2.201799 3.512787 3.514377 3.667375 8 Br 2.672716 2.675699 3.879602 3.881998 4.027922 6 7 8 6 Cl 0.000000 7 Cl 3.510435 0.000000 8 Br 3.881442 3.345568 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 2.060595 -0.266836 -0.313657 2 13 0 -1.355593 0.540459 -0.248033 3 17 0 2.546768 -2.297343 -0.256923 4 17 0 3.402203 1.319233 -0.530116 5 35 0 -2.832029 -1.168154 -0.150819 6 17 0 -1.840127 2.565516 -0.430765 7 17 0 0.306916 0.048825 -1.605340 8 35 0 0.425373 0.271782 1.730688 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5324457 0.2638698 0.2336581 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 790.9272252339 Hartrees. Warning! Br atom 5 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: "H:\3rd year labs inorganic\project\al2cl4br2_bridgingtransbr_c1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.003137 0.000434 0.000187 Ang= -0.36 deg. ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=31230093. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -2352.39871545 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 -0.017263465 -0.020555150 -0.000012021 2 13 -0.020869713 -0.016732761 -0.002432501 3 17 -0.000870351 0.001778064 -0.001005020 4 17 -0.000857905 0.001741010 0.001004117 5 35 0.002486818 -0.001581054 0.001653591 6 17 0.001649284 -0.000821112 0.000775769 7 17 0.023551192 0.023777015 0.000005396 8 35 0.012174139 0.012393988 0.000010669 ------------------------------------------------------------------- Cartesian Forces: Max 0.023777015 RMS 0.010971428 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019058639 RMS 0.006793402 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= 2.1524D+00 3.8065D-01 Trust test= 1.61D+00 RLast= 1.27D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05818 0.09312 0.10292 0.10666 0.16982 Eigenvalues --- 0.17088 0.17095 0.17774 0.17940 0.18040 Eigenvalues --- 0.18145 0.18768 0.20834 0.21021 0.27474 Eigenvalues --- 0.44903 1.26369 2.75008 RFO step: Lambda=-2.94833476D-03 EMin= 5.81777757D-02 Quartic linear search produced a step of 1.53027. Iteration 1 RMS(Cart)= 0.03672374 RMS(Int)= 0.00070944 Iteration 2 RMS(Cart)= 0.00108091 RMS(Int)= 0.00025216 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00025216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.94701 -0.00003 0.01199 -0.00170 0.01029 3.95730 R2 3.94694 -0.00005 0.01197 -0.00198 0.00999 3.95693 R3 4.15889 0.01886 0.10259 0.00740 0.10987 4.26876 R4 5.05070 -0.01297 -0.01930 -0.06319 -0.08239 4.96831 R5 4.27123 0.00281 -0.02909 0.03945 0.01036 4.28159 R6 3.94994 0.00011 0.01087 -0.00057 0.01030 3.96024 R7 4.16080 0.01906 0.10266 0.00751 0.11005 4.27085 R8 5.05634 -0.01271 -0.01822 -0.06267 -0.08078 4.97556 A1 2.20376 -0.00399 0.05105 -0.00715 0.04376 2.24752 A2 1.91862 -0.00043 -0.02030 -0.00217 -0.02271 1.89591 A3 1.89394 0.00070 -0.00892 0.00302 -0.00633 1.88761 A4 1.91994 -0.00050 -0.01868 -0.00223 -0.02108 1.89886 A5 1.89572 0.00063 -0.00680 0.00291 -0.00434 1.89138 A6 1.50325 0.00796 -0.02179 0.01338 -0.00863 1.49461 A7 2.19532 -0.00363 0.05104 -0.00582 0.04507 2.24039 A8 1.92938 -0.00057 -0.02093 -0.00234 -0.02352 1.90586 A9 1.90400 0.00051 -0.00868 0.00266 -0.00648 1.89752 A10 1.91502 -0.00055 -0.01819 -0.00272 -0.02108 1.89394 A11 1.89255 0.00052 -0.00658 0.00207 -0.00496 1.88759 A12 1.50162 0.00785 -0.02200 0.01322 -0.00898 1.49264 A13 1.84615 -0.01698 -0.00314 -0.03099 -0.03440 1.81175 A14 1.43217 0.00117 0.04693 0.00439 0.05201 1.48418 D1 1.88942 0.00357 -0.01751 0.00798 -0.00923 1.88019 D2 -1.89298 -0.00354 0.01784 -0.00776 0.00975 -1.88323 D3 -0.00080 -0.00002 0.00132 0.00005 0.00132 0.00051 D4 -1.91455 -0.00219 0.02835 -0.00231 0.02592 -1.88863 D5 1.91731 0.00218 -0.02860 0.00222 -0.02633 1.89098 D6 0.00064 0.00003 -0.00103 -0.00003 -0.00107 -0.00043 D7 -1.90012 -0.00342 0.01785 -0.00770 0.00981 -1.89031 D8 1.88879 0.00333 -0.01738 0.00671 -0.01035 1.87844 D9 0.00080 0.00002 -0.00132 -0.00005 -0.00131 -0.00051 D10 1.92589 0.00210 -0.02948 0.00224 -0.02712 1.89878 D11 -1.91143 -0.00205 0.02797 -0.00154 0.02636 -1.88506 D12 -0.00064 -0.00003 0.00103 0.00003 0.00107 0.00043 Item Value Threshold Converged? Maximum Force 0.019059 0.000450 NO RMS Force 0.006793 0.000300 NO Maximum Displacement 0.080888 0.001800 NO RMS Displacement 0.036678 0.001200 NO Predicted change in Energy=-2.840876D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.193225 2.565907 -0.005339 2 13 0 0.319734 0.049548 -0.000255 3 17 0 -2.788136 3.246435 1.883647 4 17 0 -2.785655 3.252137 -1.892826 5 35 0 1.072086 -0.609666 2.032695 6 17 0 1.000642 -0.539127 -1.892781 7 17 0 0.049196 2.293333 -0.000818 8 35 0 -2.310911 -0.060573 -0.004206 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.556269 0.000000 3 Cl 2.094112 4.840251 0.000000 4 Cl 2.093918 4.845806 3.776478 0.000000 5 Br 4.990000 2.265719 5.458301 6.723496 0.000000 6 Cl 4.837816 2.095670 6.553376 5.358147 3.926760 7 Cl 2.258931 2.260036 3.536957 3.540534 3.689022 8 Br 2.629116 2.632951 3.837713 3.842696 3.986870 6 7 8 6 Cl 0.000000 7 Cl 3.536610 0.000000 8 Br 3.842149 3.333315 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 2.079975 -0.280412 -0.287224 2 13 0 -1.373502 0.565986 -0.222792 3 17 0 2.504179 -2.330733 -0.247945 4 17 0 3.404671 1.329186 -0.484367 5 35 0 -2.828194 -1.169415 -0.147053 6 17 0 -1.796799 2.611812 -0.387865 7 17 0 0.308705 0.064039 -1.646165 8 35 0 0.418566 0.250111 1.680139 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5311780 0.2671977 0.2332322 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 786.7873779220 Hartrees. Warning! Br atom 5 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: "H:\3rd year labs inorganic\project\al2cl4br2_bridgingtransbr_c1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 -0.004462 0.000718 0.003161 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) = -2352.40297186 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 -0.003722222 -0.019532466 0.000115556 2 13 -0.019866350 -0.003242913 -0.002727547 3 17 -0.001324996 0.001824182 -0.003269086 4 17 -0.001284669 0.001735815 0.003235481 5 35 0.002536302 -0.001985880 -0.000255731 6 17 0.001648390 -0.001237836 0.003042786 7 17 0.013927166 0.014144281 -0.000055103 8 35 0.008086379 0.008294816 -0.000086355 ------------------------------------------------------------------- Cartesian Forces: Max 0.019866350 RMS 0.007613299 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015048352 RMS 0.005358160 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= 2.1524D+00 6.7865D-01 Trust test= 1.50D+00 RLast= 2.26D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.05024 0.09242 0.10321 0.10698 0.17088 Eigenvalues --- 0.17093 0.17108 0.17701 0.17821 0.17977 Eigenvalues --- 0.18040 0.18267 0.20985 0.21102 0.27631 Eigenvalues --- 0.36227 1.26900 2.74910 RFO step: Lambda=-2.75528419D-03 EMin= 5.02366056D-02 Quartic linear search produced a step of 0.77546. Iteration 1 RMS(Cart)= 0.03556941 RMS(Int)= 0.00068192 Iteration 2 RMS(Cart)= 0.00125104 RMS(Int)= 0.00012291 Iteration 3 RMS(Cart)= 0.00000030 RMS(Int)= 0.00012291 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95730 -0.00198 0.00798 -0.00103 0.00695 3.96424 R2 3.95693 -0.00199 0.00775 -0.00094 0.00680 3.96374 R3 4.26876 0.00805 0.08520 0.00136 0.08663 4.35539 R4 4.96831 -0.01062 -0.06389 -0.04865 -0.11261 4.85570 R5 4.28159 0.00119 0.00803 -0.01437 -0.00634 4.27525 R6 3.96024 -0.00186 0.00799 -0.00167 0.00632 3.96656 R7 4.27085 0.00823 0.08534 0.00134 0.08675 4.35760 R8 4.97556 -0.01040 -0.06264 -0.04845 -0.11116 4.86440 A1 2.24752 -0.00641 0.03393 -0.02048 0.01320 2.26072 A2 1.89591 0.00070 -0.01761 0.00249 -0.01530 1.88061 A3 1.88761 0.00111 -0.00491 0.00491 -0.00010 1.88751 A4 1.89886 0.00051 -0.01635 0.00203 -0.01444 1.88442 A5 1.89138 0.00088 -0.00336 0.00435 0.00085 1.89223 A6 1.49461 0.00929 -0.00670 0.02398 0.01727 1.51188 A7 2.24039 -0.00605 0.03495 -0.01971 0.01500 2.25539 A8 1.90586 0.00054 -0.01824 0.00141 -0.01701 1.88886 A9 1.89752 0.00091 -0.00502 0.00437 -0.00077 1.89676 A10 1.89394 0.00047 -0.01635 0.00240 -0.01408 1.87987 A11 1.88759 0.00079 -0.00384 0.00447 0.00048 1.88807 A12 1.49264 0.00920 -0.00696 0.02389 0.01692 1.50956 A13 1.81175 -0.01505 -0.02668 -0.03861 -0.06497 1.74678 A14 1.48418 -0.00344 0.04033 -0.00927 0.03078 1.51496 D1 1.88019 0.00418 -0.00716 0.01324 0.00601 1.88620 D2 -1.88323 -0.00411 0.00756 -0.01255 -0.00495 -1.88817 D3 0.00051 -0.00007 0.00102 0.00009 0.00106 0.00158 D4 -1.88863 -0.00368 0.02010 -0.01051 0.00959 -1.87904 D5 1.89098 0.00364 -0.02042 0.00997 -0.01050 1.88048 D6 -0.00043 0.00006 -0.00083 -0.00008 -0.00096 -0.00139 D7 -1.89031 -0.00404 0.00761 -0.01291 -0.00523 -1.89554 D8 1.87844 0.00392 -0.00802 0.01248 0.00443 1.88287 D9 -0.00051 0.00007 -0.00102 -0.00009 -0.00106 -0.00157 D10 1.89878 0.00359 -0.02103 0.00963 -0.01139 1.88738 D11 -1.88506 -0.00351 0.02044 -0.01018 0.01031 -1.87475 D12 0.00043 -0.00006 0.00083 0.00008 0.00096 0.00139 Item Value Threshold Converged? Maximum Force 0.015048 0.000450 NO RMS Force 0.005358 0.000300 NO Maximum Displacement 0.090620 0.001800 NO RMS Displacement 0.035874 0.001200 NO Predicted change in Energy=-2.167654D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.198622 2.543435 -0.004898 2 13 0 0.298914 0.042905 -0.000385 3 17 0 -2.785732 3.215916 1.893466 4 17 0 -2.783510 3.222077 -1.901456 5 35 0 1.038747 -0.603284 2.037598 6 17 0 0.971104 -0.538084 -1.902085 7 17 0 0.097150 2.340005 0.000689 8 35 0 -2.274319 -0.024976 -0.002811 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.534170 0.000000 3 Cl 2.097787 4.813492 0.000000 4 Cl 2.097518 4.818977 3.794928 0.000000 5 Br 4.955218 2.262364 5.406819 6.690230 0.000000 6 Cl 4.810639 2.099012 6.527828 5.313750 3.940804 7 Cl 2.304774 2.305944 3.558206 3.562922 3.701155 8 Br 2.569527 2.574129 3.789563 3.795719 3.933715 6 7 8 6 Cl 0.000000 7 Cl 3.559177 0.000000 8 Br 3.795168 3.349181 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 2.065259 -0.284522 -0.259585 2 13 0 -1.362267 0.574969 -0.198788 3 17 0 2.465326 -2.343619 -0.231684 4 17 0 3.390805 1.330638 -0.443347 5 35 0 -2.810062 -1.162417 -0.138226 6 17 0 -1.760781 2.630130 -0.351601 7 17 0 0.307246 0.070173 -1.707192 8 35 0 0.410547 0.234980 1.636336 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5332031 0.2719898 0.2355738 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 785.9342829667 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 8 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4086. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.99D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "H:\3rd year labs inorganic\project\al2cl4br2_bridgingtransbr_c1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002617 0.000517 0.002129 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) = -2352.40630875 A.U. after 10 cycles NFock= 10 Conv=0.71D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 690 LenP2D= 4086. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.004613490 -0.014562366 0.000170635 2 13 -0.015577032 0.005559942 -0.004312916 3 17 -0.001581523 0.001635502 -0.004294246 4 17 -0.001526983 0.001518621 0.004256966 5 35 0.003046198 -0.002827596 0.000560615 6 17 0.001455654 -0.001490780 0.003974197 7 17 0.005651489 0.005992494 -0.000163814 8 35 0.003918707 0.004174181 -0.000191436 ------------------------------------------------------------------- Cartesian Forces: Max 0.015577032 RMS 0.005440311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010354996 RMS 0.004255180 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= 2.1524D+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 0.09428 0.10233 0.10736 0.17075 Eigenvalues --- 0.17088 0.17093 0.17411 0.17839 0.17916 Eigenvalues --- 0.18037 0.18241 0.20932 0.21052 0.26029 Eigenvalues --- 0.32845 1.27012 2.74088 RFO step: Lambda=-1.89900955D-03 EMin= 4.26675162D-02 Quartic linear search produced a step of 0.76567. Iteration 1 RMS(Cart)= 0.03267628 RMS(Int)= 0.00075604 Iteration 2 RMS(Cart)= 0.00091646 RMS(Int)= 0.00037054 Iteration 3 RMS(Cart)= 0.00000013 RMS(Int)= 0.00037054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96424 -0.00292 0.00532 -0.00531 0.00001 3.96425 R2 3.96374 -0.00293 0.00521 -0.00530 -0.00009 3.96365 R3 4.35539 0.00093 0.06633 -0.01034 0.05631 4.41170 R4 4.85570 -0.00693 -0.08622 -0.01724 -0.10374 4.75196 R5 4.27525 0.00231 -0.00485 0.01902 0.01416 4.28941 R6 3.96656 -0.00272 0.00484 -0.00496 -0.00013 3.96643 R7 4.35760 0.00122 0.06643 -0.01030 0.05644 4.41405 R8 4.86440 -0.00668 -0.08511 -0.01721 -0.10261 4.76179 A1 2.26072 -0.00728 0.01011 -0.02964 -0.01975 2.24096 A2 1.88061 0.00160 -0.01172 0.00884 -0.00320 1.87741 A3 1.88751 0.00136 -0.00008 0.00650 0.00639 1.89390 A4 1.88442 0.00133 -0.01106 0.00792 -0.00342 1.88100 A5 1.89223 0.00102 0.00065 0.00530 0.00590 1.89813 A6 1.51188 0.00779 0.01322 0.02039 0.03361 1.54549 A7 2.25539 -0.00699 0.01148 -0.02914 -0.01789 2.23750 A8 1.88886 0.00155 -0.01302 0.00873 -0.00460 1.88426 A9 1.89676 0.00126 -0.00059 0.00649 0.00591 1.90266 A10 1.87987 0.00125 -0.01078 0.00772 -0.00332 1.87654 A11 1.88807 0.00090 0.00037 0.00493 0.00525 1.89332 A12 1.50956 0.00766 0.01296 0.02033 0.03328 1.54284 A13 1.74678 -0.01035 -0.04974 -0.02396 -0.07234 1.67444 A14 1.51496 -0.00509 0.02356 -0.01676 0.00545 1.52041 D1 1.88620 0.00383 0.00460 0.01320 0.01766 1.90386 D2 -1.88817 -0.00377 -0.00379 -0.01297 -0.01663 -1.90481 D3 0.00158 -0.00013 0.00081 -0.00047 0.00032 0.00190 D4 -1.87904 -0.00416 0.00734 -0.01581 -0.00862 -1.88767 D5 1.88048 0.00413 -0.00804 0.01574 0.00783 1.88832 D6 -0.00139 0.00011 -0.00074 0.00040 -0.00036 -0.00175 D7 -1.89554 -0.00377 -0.00401 -0.01341 -0.01724 -1.91278 D8 1.88287 0.00354 0.00339 0.01237 0.01564 1.89851 D9 -0.00157 0.00013 -0.00081 0.00047 -0.00032 -0.00189 D10 1.88738 0.00416 -0.00872 0.01594 0.00735 1.89474 D11 -1.87475 -0.00395 0.00790 -0.01534 -0.00754 -1.88229 D12 0.00139 -0.00011 0.00074 -0.00040 0.00036 0.00175 Item Value Threshold Converged? Maximum Force 0.010355 0.000450 NO RMS Force 0.004255 0.000300 NO Maximum Displacement 0.092095 0.001800 NO RMS Displacement 0.032948 0.001200 NO Predicted change in Energy=-1.742006D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.185845 2.510323 -0.005184 2 13 0 0.265892 0.056030 -0.001541 3 17 0 -2.789006 3.194180 1.884066 4 17 0 -2.786235 3.199668 -1.892967 5 35 0 1.019832 -0.607904 2.033901 6 17 0 0.946775 -0.539643 -1.895517 7 17 0 0.145552 2.388740 0.000724 8 35 0 -2.253234 -0.003401 -0.003363 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.469090 0.000000 3 Cl 2.097792 4.768218 0.000000 4 Cl 2.097471 4.772361 3.777038 0.000000 5 Br 4.915036 2.269859 5.383823 6.663636 0.000000 6 Cl 4.763293 2.098945 6.494824 5.283731 3.930689 7 Cl 2.334573 2.335812 3.578735 3.583161 3.725325 8 Br 2.514628 2.519828 3.751528 3.756906 3.902414 6 7 8 6 Cl 0.000000 7 Cl 3.579540 0.000000 8 Br 3.756043 3.387702 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 2.032648 -0.281585 -0.239784 2 13 0 -1.328954 0.573459 -0.183974 3 17 0 2.447203 -2.337841 -0.213593 4 17 0 3.379542 1.316829 -0.413954 5 35 0 -2.803522 -1.151267 -0.127155 6 17 0 -1.738434 2.627053 -0.327666 7 17 0 0.307465 0.069955 -1.772884 8 35 0 0.407059 0.228801 1.609627 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5368043 0.2747820 0.2381051 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 786.7563739354 Hartrees. Warning! Br atom 5 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: "H:\3rd year labs inorganic\project\al2cl4br2_bridgingtransbr_c1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000685 0.000221 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) = -2352.40869108 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 0.008262604 -0.007414366 0.000210399 2 13 -0.008097276 0.008779376 -0.002543945 3 17 -0.001481682 0.001291206 -0.003762390 4 17 -0.001439137 0.001195234 0.003696055 5 35 0.002126248 -0.002211833 -0.000769109 6 17 0.001170903 -0.001431115 0.003515564 7 17 -0.001102530 -0.000850854 -0.000169257 8 35 0.000560869 0.000642354 -0.000177317 ------------------------------------------------------------------- Cartesian Forces: Max 0.008779376 RMS 0.003742165 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006367069 RMS 0.002982097 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= 2.1524D+00 5.8196D-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 0.16409 Eigenvalues --- 0.16908 0.17088 0.17104 0.18115 0.18163 Eigenvalues --- 0.18227 0.18541 0.20717 0.20901 0.23426 Eigenvalues --- 0.29112 1.26769 2.72835 RFO step: Lambda=-1.15961541D-03 EMin= 4.51628907D-02 Quartic linear search produced a step of 0.54129. Iteration 1 RMS(Cart)= 0.02399824 RMS(Int)= 0.00049298 Iteration 2 RMS(Cart)= 0.00038010 RMS(Int)= 0.00029941 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00029941 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96425 -0.00254 0.00000 -0.00396 -0.00396 3.96030 R2 3.96365 -0.00252 -0.00005 -0.00368 -0.00373 3.95992 R3 4.41170 -0.00344 0.03048 -0.02286 0.00781 4.41952 R4 4.75196 -0.00261 -0.05616 0.00699 -0.04934 4.70262 R5 4.28941 0.00066 0.00767 -0.00550 0.00217 4.29158 R6 3.96643 -0.00239 -0.00007 -0.00375 -0.00382 3.96261 R7 4.41405 -0.00323 0.03055 -0.02287 0.00787 4.42191 R8 4.76179 -0.00253 -0.05554 0.00664 -0.04909 4.71270 A1 2.24096 -0.00637 -0.01069 -0.02939 -0.04016 2.20080 A2 1.87741 0.00190 -0.00173 0.01054 0.00839 1.88580 A3 1.89390 0.00133 0.00346 0.00663 0.00978 1.90369 A4 1.88100 0.00165 -0.00185 0.00959 0.00735 1.88835 A5 1.89813 0.00104 0.00319 0.00551 0.00842 1.90654 A6 1.54549 0.00430 0.01820 0.01225 0.03028 1.57578 A7 2.23750 -0.00621 -0.00968 -0.02935 -0.03912 2.19839 A8 1.88426 0.00189 -0.00249 0.01046 0.00758 1.89184 A9 1.90266 0.00128 0.00320 0.00644 0.00936 1.91203 A10 1.87654 0.00162 -0.00180 0.00976 0.00759 1.88414 A11 1.89332 0.00096 0.00284 0.00555 0.00811 1.90142 A12 1.54284 0.00423 0.01801 0.01229 0.03013 1.57298 A13 1.67444 -0.00437 -0.03916 -0.00644 -0.04460 1.62984 A14 1.52041 -0.00416 0.00295 -0.01809 -0.01581 1.50459 D1 1.90386 0.00285 0.00956 0.01136 0.02110 1.92496 D2 -1.90481 -0.00277 -0.00900 -0.01114 -0.02032 -1.92513 D3 0.00190 -0.00012 0.00018 -0.00047 -0.00031 0.00159 D4 -1.88767 -0.00349 -0.00467 -0.01546 -0.02044 -1.90811 D5 1.88832 0.00345 0.00424 0.01536 0.01988 1.90820 D6 -0.00175 0.00011 -0.00020 0.00044 0.00026 -0.00149 D7 -1.91278 -0.00281 -0.00933 -0.01131 -0.02080 -1.93358 D8 1.89851 0.00263 0.00847 0.01106 0.01970 1.91821 D9 -0.00189 0.00012 -0.00017 0.00047 0.00031 -0.00159 D10 1.89474 0.00350 0.00398 0.01556 0.01983 1.91457 D11 -1.88229 -0.00334 -0.00408 -0.01540 -0.01976 -1.90205 D12 0.00175 -0.00011 0.00020 -0.00044 -0.00026 0.00149 Item Value Threshold Converged? Maximum Force 0.006367 0.000450 NO RMS Force 0.002982 0.000300 NO Maximum Displacement 0.050647 0.001800 NO RMS Displacement 0.024062 0.001200 NO Predicted change in Energy=-9.503708D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.165932 2.485018 -0.005128 2 13 0 0.240365 0.076573 -0.001095 3 17 0 -2.799287 3.193285 1.862805 4 17 0 -2.794539 3.196615 -1.873174 5 35 0 1.020533 -0.619208 2.015014 6 17 0 0.943102 -0.547827 -1.875496 7 17 0 0.171736 2.415541 0.000919 8 35 0 -2.252247 -0.002002 -0.003727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.404540 0.000000 3 Cl 2.095698 4.735768 0.000000 4 Cl 2.095498 4.738141 3.735983 0.000000 5 Br 4.885771 2.271006 5.399009 6.650811 0.000000 6 Cl 4.728903 2.096924 6.478910 5.290634 3.891934 7 Cl 2.338708 2.339976 3.591445 3.594591 3.739885 8 Br 2.488517 2.493852 3.740728 3.744337 3.894528 6 7 8 6 Cl 0.000000 7 Cl 3.591308 0.000000 8 Br 3.743221 3.423482 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 2.003398 -0.267383 -0.234692 2 13 0 -1.299446 0.556872 -0.182571 3 17 0 2.469688 -2.310304 -0.203128 4 17 0 3.373274 1.309091 -0.405819 5 35 0 -2.801486 -1.145326 -0.120392 6 17 0 -1.757181 2.598415 -0.322829 7 17 0 0.307565 0.064490 -1.810626 8 35 0 0.406108 0.230694 1.607399 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5418105 0.2745011 0.2396550 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 788.2993884238 Hartrees. Warning! Br atom 5 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: "H:\3rd year labs inorganic\project\al2cl4br2_bridgingtransbr_c1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000808 -0.000026 -0.001635 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) = -2352.41002076 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 0.007364584 -0.002467491 0.000161147 2 13 -0.003059485 0.007741806 -0.001689666 3 17 -0.001041891 0.000848243 -0.002358182 4 17 -0.001020458 0.000788536 0.002303056 5 35 0.001481808 -0.001606796 -0.000342925 6 17 0.000781391 -0.001027246 0.002207669 7 17 -0.004101883 -0.003875826 -0.000148162 8 35 -0.000404065 -0.000401226 -0.000132937 ------------------------------------------------------------------- Cartesian Forces: Max 0.007741806 RMS 0.002817223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004517422 RMS 0.001944013 Search for a local minimum. Step number 15 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 14 15 DE= -1.33D-03 DEPred=-9.50D-04 R= 1.40D+00 TightC=F SS= 1.41D+00 RLast= 1.27D-01 DXNew= 2.1524D+00 3.8017D-01 Trust test= 1.40D+00 RLast= 1.27D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04669 0.08025 0.10317 0.10779 0.15571 Eigenvalues --- 0.16642 0.17088 0.17098 0.18375 0.18418 Eigenvalues --- 0.18457 0.18919 0.19883 0.20463 0.20746 Eigenvalues --- 0.28686 1.26346 2.71787 RFO step: Lambda=-6.17155321D-04 EMin= 4.66859919D-02 Quartic linear search produced a step of 0.74843. Iteration 1 RMS(Cart)= 0.02385231 RMS(Int)= 0.00051729 Iteration 2 RMS(Cart)= 0.00040847 RMS(Int)= 0.00028728 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00028728 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96030 -0.00150 -0.00296 -0.00148 -0.00444 3.95586 R2 3.95992 -0.00148 -0.00279 -0.00130 -0.00409 3.95582 R3 4.41952 -0.00452 0.00585 -0.03134 -0.02543 4.39408 R4 4.70262 -0.00037 -0.03693 0.01105 -0.02593 4.67669 R5 4.29158 0.00070 0.00162 0.00770 0.00932 4.30090 R6 3.96261 -0.00141 -0.00286 -0.00134 -0.00420 3.95841 R7 4.42191 -0.00432 0.00589 -0.03134 -0.02540 4.39652 R8 4.71270 -0.00037 -0.03674 0.01062 -0.02618 4.68652 A1 2.20080 -0.00423 -0.03006 -0.01823 -0.04830 2.15250 A2 1.88580 0.00157 0.00628 0.00902 0.01486 1.90066 A3 1.90369 0.00106 0.00732 0.00476 0.01162 1.91530 A4 1.88835 0.00140 0.00550 0.00834 0.01344 1.90178 A5 1.90654 0.00086 0.00630 0.00402 0.00988 1.91643 A6 1.57578 0.00112 0.02266 -0.00255 0.01985 1.59563 A7 2.19839 -0.00419 -0.02927 -0.01871 -0.04799 2.15039 A8 1.89184 0.00162 0.00567 0.00953 0.01478 1.90661 A9 1.91203 0.00106 0.00701 0.00490 0.01146 1.92348 A10 1.88414 0.00139 0.00568 0.00835 0.01365 1.89779 A11 1.90142 0.00080 0.00607 0.00397 0.00961 1.91103 A12 1.57298 0.00107 0.02255 -0.00246 0.01983 1.59281 A13 1.62984 -0.00025 -0.03338 0.01201 -0.02086 1.60898 A14 1.50459 -0.00195 -0.01184 -0.00699 -0.01882 1.48577 D1 1.92496 0.00162 0.01579 0.00479 0.02096 1.94592 D2 -1.92513 -0.00157 -0.01521 -0.00491 -0.02047 -1.94560 D3 0.00159 -0.00009 -0.00023 -0.00049 -0.00074 0.00085 D4 -1.90811 -0.00213 -0.01530 -0.00879 -0.02443 -1.93254 D5 1.90820 0.00210 0.01488 0.00893 0.02413 1.93232 D6 -0.00149 0.00009 0.00019 0.00048 0.00070 -0.00080 D7 -1.93358 -0.00162 -0.01557 -0.00506 -0.02098 -1.95456 D8 1.91821 0.00148 0.01474 0.00484 0.01994 1.93815 D9 -0.00159 0.00009 0.00023 0.00049 0.00074 -0.00085 D10 1.91457 0.00219 0.01484 0.00941 0.02459 1.93916 D11 -1.90205 -0.00205 -0.01479 -0.00894 -0.02403 -1.92608 D12 0.00149 -0.00009 -0.00019 -0.00047 -0.00069 0.00080 Item Value Threshold Converged? Maximum Force 0.004517 0.000450 NO RMS Force 0.001944 0.000300 NO Maximum Displacement 0.050318 0.001800 NO RMS Displacement 0.023978 0.001200 NO Predicted change in Energy=-6.238911D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.146541 2.468104 -0.005311 2 13 0 0.222469 0.097380 -0.000623 3 17 0 -2.815104 3.205703 1.836178 4 17 0 -2.808249 3.206670 -1.848867 5 35 0 1.036205 -0.638186 1.993538 6 17 0 0.952119 -0.560875 -1.850513 7 17 0 0.178273 2.423495 0.000397 8 35 0 -2.255442 -0.004296 -0.004680 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.351502 0.000000 3 Cl 2.093349 4.718301 0.000000 4 Cl 2.093331 4.718998 3.685051 0.000000 5 Br 4.875890 2.275940 5.443604 6.657839 0.000000 6 Cl 4.709690 2.094703 6.478485 5.323041 3.845748 7 Cl 2.325249 2.326536 3.597534 3.598952 3.752673 8 Br 2.474797 2.479999 3.742469 3.743918 3.902516 6 7 8 6 Cl 0.000000 7 Cl 3.595994 0.000000 8 Br 3.742369 3.437610 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 1.982305 -0.250466 -0.236133 2 13 0 -1.275043 0.536840 -0.187170 3 17 0 2.514034 -2.274773 -0.196702 4 17 0 3.376361 1.301797 -0.406792 5 35 0 -2.809842 -1.142220 -0.116096 6 17 0 -1.794921 2.561223 -0.326386 7 17 0 0.309806 0.058202 -1.821773 8 35 0 0.407437 0.236148 1.609840 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5490119 0.2722785 0.2397997 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 790.1066466705 Hartrees. Warning! Br atom 5 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: "H:\3rd year labs inorganic\project\al2cl4br2_bridgingtransbr_c1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.001416 -0.000095 -0.002742 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) = -2352.41081984 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 0.004024356 0.000764314 0.000069323 2 13 0.000646528 0.003967255 -0.000030725 3 17 -0.000448211 0.000370377 -0.000683966 4 17 -0.000448577 0.000348414 0.000659777 5 35 0.000397747 -0.000479269 -0.000583075 6 17 0.000364129 -0.000471850 0.000682249 7 17 -0.003866766 -0.003739745 -0.000067752 8 35 -0.000669205 -0.000759497 -0.000045829 ------------------------------------------------------------------- Cartesian Forces: Max 0.004024356 RMS 0.001658611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003238279 RMS 0.001055766 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= 2.1524D+00 3.5906D-01 Trust test= 1.28D+00 RLast= 1.20D-01 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04793 0.06192 0.10245 0.10781 0.13352 Eigenvalues --- 0.16403 0.17088 0.17098 0.18564 0.18614 Eigenvalues --- 0.18643 0.18748 0.19233 0.20234 0.20605 Eigenvalues --- 0.29117 1.25902 2.71017 RFO step: Lambda=-2.60729551D-04 EMin= 4.79258618D-02 Quartic linear search produced a step of 0.42657. Iteration 1 RMS(Cart)= 0.01581306 RMS(Int)= 0.00014741 Iteration 2 RMS(Cart)= 0.00014282 RMS(Int)= 0.00008534 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95586 -0.00033 -0.00189 0.00035 -0.00155 3.95431 R2 3.95582 -0.00032 -0.00175 0.00041 -0.00134 3.95448 R3 4.39408 -0.00324 -0.01085 -0.02319 -0.03404 4.36005 R4 4.67669 0.00087 -0.01106 0.01966 0.00859 4.68528 R5 4.30090 -0.00021 0.00398 -0.00378 0.00019 4.30110 R6 3.95841 -0.00033 -0.00179 0.00027 -0.00152 3.95689 R7 4.39652 -0.00312 -0.01083 -0.02321 -0.03404 4.36248 R8 4.68652 0.00078 -0.01117 0.01925 0.00808 4.69460 A1 2.15250 -0.00157 -0.02060 -0.00457 -0.02517 2.12733 A2 1.90066 0.00082 0.00634 0.00439 0.01062 1.91128 A3 1.91530 0.00058 0.00496 0.00145 0.00626 1.92156 A4 1.90178 0.00075 0.00573 0.00418 0.00981 1.91159 A5 1.91643 0.00051 0.00422 0.00124 0.00532 1.92175 A6 1.59563 -0.00084 0.00847 -0.00723 0.00115 1.59678 A7 2.15039 -0.00166 -0.02047 -0.00541 -0.02588 2.12451 A8 1.90661 0.00088 0.00630 0.00495 0.01114 1.91775 A9 1.92348 0.00061 0.00489 0.00160 0.00634 1.92982 A10 1.89779 0.00078 0.00582 0.00431 0.01002 1.90781 A11 1.91103 0.00052 0.00410 0.00144 0.00540 1.91643 A12 1.59281 -0.00085 0.00846 -0.00713 0.00125 1.59406 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 1.94592 0.00040 0.00894 -0.00071 0.00835 1.95427 D2 -1.94560 -0.00039 -0.00873 0.00050 -0.00835 -1.95395 D3 0.00085 -0.00003 -0.00032 -0.00024 -0.00056 0.00028 D4 -1.93254 -0.00061 -0.01042 -0.00188 -0.01240 -1.94493 D5 1.93232 0.00060 0.01029 0.00208 0.01245 1.94477 D6 -0.00080 0.00003 0.00030 0.00023 0.00053 -0.00027 D7 -1.95456 -0.00044 -0.00895 0.00045 -0.00863 -1.96319 D8 1.93815 0.00039 0.00850 -0.00022 0.00841 1.94655 D9 -0.00085 0.00003 0.00032 0.00023 0.00056 -0.00028 D10 1.93916 0.00068 0.01049 0.00251 0.01309 1.95225 D11 -1.92608 -0.00063 -0.01025 -0.00232 -0.01265 -1.93873 D12 0.00080 -0.00003 -0.00030 -0.00023 -0.00053 0.00027 Item Value Threshold Converged? Maximum Force 0.003238 0.000450 NO RMS Force 0.001056 0.000300 NO Maximum Displacement 0.029856 0.001800 NO RMS Displacement 0.015818 0.001200 NO Predicted change in Energy=-2.124023D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.139200 2.466858 -0.005278 2 13 0 0.220616 0.105526 0.000261 3 17 0 -2.825085 3.220711 1.822274 4 17 0 -2.816993 3.220268 -1.836136 5 35 0 1.052004 -0.649429 1.979959 6 17 0 0.965964 -0.569884 -1.836224 7 17 0 0.167412 2.413438 0.000242 8 35 0 -2.260987 -0.009494 -0.004981 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.338361 0.000000 3 Cl 2.092529 4.722331 0.000000 4 Cl 2.092623 4.722398 3.658419 0.000000 5 Br 4.882233 2.276042 5.480390 6.671302 0.000000 6 Cl 4.713408 2.093896 6.490399 5.354999 3.817981 7 Cl 2.307237 2.308525 3.595348 3.595821 3.752723 8 Br 2.479345 2.484273 3.753837 3.754149 3.914769 6 7 8 6 Cl 0.000000 7 Cl 3.593119 0.000000 8 Br 3.752427 3.430415 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 1.979241 -0.240563 -0.241247 2 13 0 -1.269954 0.524326 -0.193027 3 17 0 2.548891 -2.253588 -0.197550 4 17 0 3.382696 1.301905 -0.414962 5 35 0 -2.817210 -1.143157 -0.116469 6 17 0 -1.827129 2.537748 -0.334771 7 17 0 0.311345 0.054355 -1.807928 8 35 0 0.408942 0.240984 1.616016 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5533943 0.2701182 0.2390295 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 790.9993898451 Hartrees. Warning! Br atom 5 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: "H:\3rd year labs inorganic\project\al2cl4br2_bridgingtransbr_c1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.001053 -0.000097 -0.002257 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) = -2352.41107195 A.U. after 10 cycles NFock= 10 Conv=0.63D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 694 LenP2D= 4116. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000751519 0.000559624 -0.000003520 2 13 0.000526149 0.000658381 0.000196935 3 17 -0.000073288 0.000093039 0.000080390 4 17 -0.000082167 0.000086239 -0.000073498 5 35 0.000053257 -0.000044272 -0.000123247 6 17 0.000108938 -0.000104319 -0.000050868 7 17 -0.001427814 -0.001328797 -0.000020768 8 35 0.000143405 0.000080106 -0.000005424 ------------------------------------------------------------------- Cartesian Forces: Max 0.001427814 RMS 0.000480636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001157671 RMS 0.000395440 Search for a local minimum. Step number 17 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 13 14 15 16 17 DE= -2.52D-04 DEPred=-2.12D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 7.37D-02 DXNew= 2.1524D+00 2.2122D-01 Trust test= 1.19D+00 RLast= 7.37D-02 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.04371 0.06160 0.10016 0.10760 0.10863 Eigenvalues --- 0.16329 0.17088 0.17098 0.18592 0.18641 Eigenvalues --- 0.18655 0.18681 0.19242 0.20161 0.20566 Eigenvalues --- 0.29107 1.25718 2.70938 RFO step: Lambda=-2.99854732D-05 EMin= 4.37120619D-02 Quartic linear search produced a step of 0.23936. Iteration 1 RMS(Cart)= 0.00541236 RMS(Int)= 0.00001469 Iteration 2 RMS(Cart)= 0.00002155 RMS(Int)= 0.00000704 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000704 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.95431 0.00013 -0.00037 0.00107 0.00070 3.95501 R2 3.95448 0.00012 -0.00032 0.00101 0.00069 3.95517 R3 4.36005 -0.00092 -0.00815 -0.00441 -0.01255 4.34749 R4 4.68528 0.00024 0.00206 0.00102 0.00307 4.68835 R5 4.30110 -0.00007 0.00005 0.00027 0.00031 4.30141 R6 3.95689 0.00012 -0.00036 0.00105 0.00069 3.95758 R7 4.36248 -0.00083 -0.00815 -0.00440 -0.01254 4.34994 R8 4.69460 0.00018 0.00193 0.00094 0.00287 4.69746 A1 2.12733 -0.00014 -0.00602 0.00382 -0.00221 2.12513 A2 1.91128 0.00020 0.00254 -0.00018 0.00236 1.91364 A3 1.92156 0.00021 0.00150 -0.00020 0.00129 1.92286 A4 1.91159 0.00020 0.00235 -0.00006 0.00228 1.91388 A5 1.92175 0.00020 0.00127 -0.00008 0.00119 1.92294 A6 1.59678 -0.00086 0.00028 -0.00600 -0.00573 1.59105 A7 2.12451 -0.00024 -0.00619 0.00330 -0.00289 2.12162 A8 1.91775 0.00026 0.00267 0.00018 0.00284 1.92058 A9 1.92982 0.00025 0.00152 0.00001 0.00152 1.93134 A10 1.90781 0.00022 0.00240 -0.00003 0.00236 1.91018 A11 1.91643 0.00022 0.00129 -0.00002 0.00127 1.91770 A12 1.59406 -0.00086 0.00030 -0.00597 -0.00568 1.58839 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 1.95427 -0.00008 0.00200 -0.00260 -0.00060 1.95367 D2 -1.95395 0.00008 -0.00200 0.00245 0.00045 -1.95350 D3 0.00028 -0.00001 -0.00013 0.00000 -0.00014 0.00015 D4 -1.94493 0.00010 -0.00297 0.00265 -0.00032 -1.94526 D5 1.94477 -0.00009 0.00298 -0.00250 0.00048 1.94526 D6 -0.00027 0.00001 0.00013 0.00000 0.00013 -0.00014 D7 -1.96319 0.00004 -0.00207 0.00236 0.00029 -1.96291 D8 1.94655 -0.00006 0.00201 -0.00233 -0.00031 1.94624 D9 -0.00028 0.00001 0.00013 0.00000 0.00014 -0.00015 D10 1.95225 -0.00003 0.00313 -0.00228 0.00086 1.95311 D11 -1.93873 0.00006 -0.00303 0.00240 -0.00063 -1.93936 D12 0.00027 -0.00001 -0.00013 0.00000 -0.00013 0.00014 Item Value Threshold Converged? Maximum Force 0.001158 0.000450 NO RMS Force 0.000395 0.000300 NO Maximum Displacement 0.015353 0.001800 NO RMS Displacement 0.005405 0.001200 NO Predicted change in Energy=-2.505809D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.140403 2.469826 -0.005317 2 13 0 0.223341 0.104604 0.000537 3 17 0 -2.827495 3.225713 1.821368 4 17 0 -2.819268 3.225067 -1.835440 5 35 0 1.057162 -0.652238 1.978681 6 17 0 0.970984 -0.572316 -1.834875 7 17 0 0.159287 2.405604 0.000186 8 35 0 -2.259878 -0.008265 -0.005021 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.343889 0.000000 3 Cl 2.092902 4.729096 0.000000 4 Cl 2.092988 4.729225 3.656817 0.000000 5 Br 4.889576 2.276207 5.491248 6.678901 0.000000 6 Cl 4.720449 2.094261 6.497813 5.365271 3.815366 7 Cl 2.300594 2.301891 3.593070 3.593443 3.751135 8 Br 2.480970 2.485789 3.757193 3.757365 3.918230 6 7 8 6 Cl 0.000000 7 Cl 3.590864 0.000000 8 Br 3.755660 3.417477 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 1.982936 -0.239162 -0.242347 2 13 0 -1.272631 0.522766 -0.193893 3 17 0 2.557431 -2.251210 -0.199251 4 17 0 3.386332 1.303777 -0.416749 5 35 0 -2.820495 -1.144390 -0.117586 6 17 0 -1.835124 2.535052 -0.336155 7 17 0 0.312259 0.054978 -1.796391 8 35 0 0.409374 0.241219 1.614626 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5547097 0.2695651 0.2384673 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 791.0923818327 Hartrees. Warning! Br atom 5 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: "H:\3rd year labs inorganic\project\al2cl4br2_bridgingtransbr_c1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000017 0.000004 -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 -0.000192566 0.000164121 -0.000009072 2 13 0.000125992 -0.000268270 0.000121138 3 17 0.000007376 0.000032279 -0.000000592 4 17 -0.000005035 0.000029297 0.000006449 5 35 0.000010602 0.000023206 -0.000126222 6 17 0.000047018 -0.000018235 0.000012851 7 17 0.000009229 0.000092448 -0.000006647 8 35 -0.000002617 -0.000054845 0.000002095 ------------------------------------------------------------------- Cartesian Forces: Max 0.000268270 RMS 0.000091202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000184605 RMS 0.000088656 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= 2.32D-02 DXNew= 2.1524D+00 6.9748D-02 Trust test= 1.04D+00 RLast= 2.32D-02 DXMaxT set to 1.28D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.04764 0.05953 0.10151 0.10416 0.10779 Eigenvalues --- 0.16356 0.17088 0.17098 0.18490 0.18553 Eigenvalues --- 0.18617 0.18643 0.19128 0.20188 0.20583 Eigenvalues --- 0.28262 1.25746 2.71078 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 RFO step: Lambda=-5.79786271D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.04825 -0.04825 Iteration 1 RMS(Cart)= 0.00092701 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 3.95501 0.00001 0.00003 -0.00012 -0.00009 3.95492 R2 3.95517 0.00001 0.00003 -0.00013 -0.00010 3.95507 R3 4.34749 0.00010 -0.00061 0.00096 0.00036 4.34785 R4 4.68835 0.00014 0.00015 0.00177 0.00192 4.69027 R5 4.30141 -0.00011 0.00002 -0.00105 -0.00103 4.30038 R6 3.95758 0.00001 0.00003 -0.00009 -0.00005 3.95753 R7 4.34994 0.00018 -0.00060 0.00099 0.00039 4.35033 R8 4.69746 0.00009 0.00014 0.00174 0.00187 4.69933 A1 2.12513 -0.00004 -0.00011 0.00042 0.00031 2.12544 A2 1.91364 0.00001 0.00011 -0.00025 -0.00014 1.91350 A3 1.92286 0.00008 0.00006 0.00015 0.00021 1.92307 A4 1.91388 0.00002 0.00011 -0.00019 -0.00008 1.91380 A5 1.92294 0.00008 0.00006 0.00019 0.00024 1.92318 A6 1.59105 -0.00018 -0.00028 -0.00060 -0.00087 1.59018 A7 2.12162 -0.00011 -0.00014 0.00013 -0.00001 2.12161 A8 1.92058 0.00005 0.00014 -0.00007 0.00007 1.92066 A9 1.93134 0.00010 0.00007 0.00026 0.00034 1.93168 A10 1.91018 0.00003 0.00011 -0.00015 -0.00004 1.91014 A11 1.91770 0.00009 0.00006 0.00022 0.00028 1.91798 A12 1.58839 -0.00018 -0.00027 -0.00059 -0.00087 1.58752 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 1.95367 0.00001 -0.00003 -0.00012 -0.00015 1.95352 D2 -1.95350 -0.00002 0.00002 0.00006 0.00009 -1.95341 D3 0.00015 0.00000 -0.00001 0.00000 -0.00001 0.00014 D4 -1.94526 0.00005 -0.00002 0.00049 0.00048 -1.94478 D5 1.94526 -0.00004 0.00002 -0.00041 -0.00039 1.94487 D6 -0.00014 0.00000 0.00001 0.00000 0.00001 -0.00013 D7 -1.96291 -0.00004 0.00001 -0.00003 -0.00002 -1.96292 D8 1.94624 0.00003 -0.00002 -0.00002 -0.00004 1.94620 D9 -0.00015 0.00000 0.00001 0.00000 0.00001 -0.00014 D10 1.95311 -0.00001 0.00004 -0.00028 -0.00023 1.95287 D11 -1.93936 0.00002 -0.00003 0.00036 0.00033 -1.93903 D12 0.00014 0.00000 -0.00001 0.00000 -0.00001 0.00013 Item Value Threshold Converged? Maximum Force 0.000185 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.002015 0.001800 NO RMS Displacement 0.000927 0.001200 YES Predicted change in Energy=-7.018043D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.141349 2.470542 -0.005329 2 13 0 0.223995 0.103724 0.000673 3 17 0 -2.827746 3.226646 1.821473 4 17 0 -2.819519 3.225989 -1.835566 5 35 0 1.058050 -0.652499 1.978326 6 17 0 0.972050 -0.572703 -1.834721 7 17 0 0.158491 2.404888 0.000244 8 35 0 -2.260241 -0.008593 -0.004982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.346149 0.000000 3 Cl 2.092854 4.730864 0.000000 4 Cl 2.092935 4.731098 3.657048 0.000000 5 Br 4.891260 2.275661 5.492884 6.680118 0.000000 6 Cl 4.722421 2.094232 6.499326 5.367127 3.814851 7 Cl 2.300783 2.302096 3.593017 3.593458 3.750951 8 Br 2.481984 2.486780 3.758293 3.758503 3.919079 6 7 8 6 Cl 0.000000 7 Cl 3.590963 0.000000 8 Br 3.756843 3.416896 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 1.984219 -0.238962 -0.242252 2 13 0 -1.273782 0.522479 -0.193705 3 17 0 2.558877 -2.250924 -0.199627 4 17 0 3.386869 1.304489 -0.417486 5 35 0 -2.820839 -1.144700 -0.117822 6 17 0 -1.836780 2.534536 -0.336768 7 17 0 0.312325 0.054828 -1.795334 8 35 0 0.409478 0.241400 1.615082 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5547060 0.2694211 0.2383597 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 790.9913318976 Hartrees. Warning! Br atom 5 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: "H:\3rd year labs inorganic\project\al2cl4br2_bridgingtransbr_c1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000030 -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 -0.000111632 0.000006770 -0.000007580 2 13 -0.000058539 -0.000161250 0.000012978 3 17 -0.000006374 0.000028836 -0.000001340 4 17 -0.000017884 0.000025429 0.000007055 5 35 0.000048387 -0.000023800 -0.000012230 6 17 0.000036641 -0.000023482 0.000007838 7 17 0.000032919 0.000114829 -0.000007583 8 35 0.000076481 0.000032667 0.000000862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161250 RMS 0.000054125 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000157195 RMS 0.000054917 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= -8.92D-07 DEPred=-7.02D-07 R= 1.27D+00 Trust test= 1.27D+00 RLast= 3.59D-03 DXMaxT set to 1.28D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.05764 0.06314 0.09842 0.10716 0.10776 Eigenvalues --- 0.14065 0.16430 0.17088 0.17102 0.18547 Eigenvalues --- 0.18610 0.18640 0.19027 0.20199 0.20411 Eigenvalues --- 0.21837 1.25696 2.70901 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 RFO step: Lambda=-2.70220421D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.42522 -0.41907 -0.00615 Iteration 1 RMS(Cart)= 0.00099710 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 3.95492 0.00001 -0.00003 0.00002 -0.00001 3.95491 R2 3.95507 0.00001 -0.00004 0.00001 -0.00002 3.95505 R3 4.34785 0.00008 0.00008 0.00060 0.00067 4.34852 R4 4.69027 0.00002 0.00083 -0.00071 0.00012 4.69039 R5 4.30038 0.00002 -0.00044 0.00037 -0.00006 4.30031 R6 3.95753 0.00001 -0.00002 0.00005 0.00003 3.95755 R7 4.35033 0.00016 0.00009 0.00063 0.00072 4.35105 R8 4.69933 -0.00003 0.00081 -0.00075 0.00006 4.69940 A1 2.12544 -0.00005 0.00012 -0.00036 -0.00024 2.12520 A2 1.91350 0.00002 -0.00004 0.00003 -0.00001 1.91349 A3 1.92307 0.00005 0.00010 0.00033 0.00043 1.92350 A4 1.91380 0.00002 -0.00002 0.00008 0.00006 1.91385 A5 1.92318 0.00005 0.00011 0.00035 0.00046 1.92364 A6 1.59018 -0.00009 -0.00041 -0.00044 -0.00085 1.58933 A7 2.12161 -0.00009 -0.00002 -0.00062 -0.00064 2.12097 A8 1.92066 0.00004 0.00005 0.00021 0.00026 1.92091 A9 1.93168 0.00007 0.00015 0.00047 0.00062 1.93231 A10 1.91014 0.00003 0.00000 0.00009 0.00009 1.91023 A11 1.91798 0.00006 0.00013 0.00036 0.00048 1.91846 A12 1.58752 -0.00010 -0.00040 -0.00044 -0.00085 1.58667 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 1.95352 0.00002 -0.00007 0.00017 0.00010 1.95362 D2 -1.95341 -0.00002 0.00004 -0.00023 -0.00019 -1.95360 D3 0.00014 0.00000 0.00000 -0.00002 -0.00002 0.00012 D4 -1.94478 0.00001 0.00020 0.00010 0.00030 -1.94448 D5 1.94487 0.00000 -0.00016 -0.00002 -0.00018 1.94468 D6 -0.00013 0.00000 0.00000 0.00002 0.00002 -0.00011 D7 -1.96292 -0.00004 -0.00001 -0.00035 -0.00035 -1.96328 D8 1.94620 0.00003 -0.00002 0.00024 0.00023 1.94643 D9 -0.00014 0.00000 0.00000 0.00002 0.00002 -0.00012 D10 1.95287 0.00001 -0.00009 0.00011 0.00002 1.95289 D11 -1.93903 0.00000 0.00014 0.00000 0.00014 -1.93889 D12 0.00013 0.00000 0.00000 -0.00002 -0.00002 0.00011 Item Value Threshold Converged? Maximum Force 0.000157 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.002257 0.001800 NO RMS Displacement 0.000997 0.001200 YES Predicted change in Energy=-3.702751D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.142263 2.471012 -0.005387 2 13 0 0.224325 0.102951 0.000787 3 17 0 -2.828396 3.227641 1.821289 4 17 0 -2.820192 3.226976 -1.835486 5 35 0 1.059244 -0.653386 1.977993 6 17 0 0.973103 -0.573429 -1.834344 7 17 0 0.157906 2.404471 0.000259 8 35 0 -2.259996 -0.008242 -0.004993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.347908 0.000000 3 Cl 2.092848 4.732549 0.000000 4 Cl 2.092923 4.732918 3.656784 0.000000 5 Br 4.893395 2.275628 5.495514 6.682055 0.000000 6 Cl 4.724321 2.094246 6.501015 5.369559 3.814149 7 Cl 2.301138 2.302478 3.593294 3.593820 3.751577 8 Br 2.482047 2.486815 3.758899 3.759143 3.919924 6 7 8 6 Cl 0.000000 7 Cl 3.591407 0.000000 8 Br 3.757512 3.415767 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 1.985405 -0.238648 -0.241870 2 13 0 -1.274554 0.522140 -0.193300 3 17 0 2.560807 -2.250402 -0.199756 4 17 0 3.387777 1.304974 -0.417681 5 35 0 -2.821742 -1.144895 -0.117911 6 17 0 -1.838643 2.533865 -0.336941 7 17 0 0.312583 0.054788 -1.794544 8 35 0 0.409629 0.241459 1.614737 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5548984 0.2692468 0.2382177 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 790.8874233262 Hartrees. Warning! Br atom 5 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: "H:\3rd year labs inorganic\project\al2cl4br2_bridgingtransbr_c1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000009 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 -0.000016895 -0.000010350 -0.000004895 2 13 -0.000067694 -0.000073998 -0.000002497 3 17 -0.000009210 0.000013551 -0.000000973 4 17 -0.000019563 0.000009901 0.000005924 5 35 0.000029597 -0.000018784 0.000000552 6 17 0.000014970 -0.000017689 0.000005022 7 17 0.000032111 0.000104109 -0.000005598 8 35 0.000036683 -0.000006741 0.000002466 ------------------------------------------------------------------- Cartesian Forces: Max 0.000104109 RMS 0.000033138 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000104725 RMS 0.000025995 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= -4.59D-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 0.07962 0.10771 0.11188 Eigenvalues --- 0.12081 0.16501 0.17088 0.17101 0.18549 Eigenvalues --- 0.18605 0.18639 0.19042 0.20126 0.20234 Eigenvalues --- 0.21088 1.25658 2.70635 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 RFO step: Lambda=-6.83268102D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.64961 -0.82925 0.14787 0.03176 Iteration 1 RMS(Cart)= 0.00059547 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 3.95491 0.00001 -0.00001 0.00003 0.00002 3.95493 R2 3.95505 0.00001 -0.00002 0.00003 0.00001 3.95506 R3 4.34852 0.00004 0.00077 -0.00004 0.00073 4.34926 R4 4.69039 0.00001 -0.00036 0.00020 -0.00016 4.69023 R5 4.30031 0.00002 0.00013 -0.00003 0.00010 4.30041 R6 3.95755 0.00001 0.00001 0.00002 0.00002 3.95758 R7 4.35105 0.00010 0.00080 -0.00001 0.00079 4.35184 R8 4.69940 -0.00003 -0.00039 0.00016 -0.00023 4.69917 A1 2.12520 -0.00003 -0.00014 -0.00036 -0.00050 2.12469 A2 1.91349 0.00001 -0.00006 0.00013 0.00008 1.91356 A3 1.92350 0.00001 0.00020 0.00005 0.00025 1.92375 A4 1.91385 0.00002 -0.00002 0.00015 0.00013 1.91399 A5 1.92364 0.00001 0.00022 0.00006 0.00027 1.92391 A6 1.58933 -0.00001 -0.00021 0.00010 -0.00011 1.58921 A7 2.12097 -0.00005 -0.00032 -0.00043 -0.00076 2.12021 A8 1.92091 0.00002 0.00007 0.00018 0.00024 1.92116 A9 1.93231 0.00002 0.00030 0.00011 0.00040 1.93271 A10 1.91023 0.00002 -0.00001 0.00014 0.00013 1.91035 A11 1.91846 0.00001 0.00022 0.00007 0.00029 1.91875 A12 1.58667 -0.00001 -0.00021 0.00010 -0.00011 1.58656 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 1.95362 0.00001 0.00011 0.00010 0.00022 1.95384 D2 -1.95360 -0.00001 -0.00015 -0.00013 -0.00029 -1.95389 D3 0.00012 0.00000 -0.00001 -0.00001 -0.00002 0.00010 D4 -1.94448 -0.00001 0.00012 -0.00018 -0.00006 -1.94454 D5 1.94468 0.00002 -0.00006 0.00022 0.00016 1.94484 D6 -0.00011 0.00000 0.00001 0.00001 0.00002 -0.00009 D7 -1.96328 -0.00002 -0.00024 -0.00018 -0.00041 -1.96369 D8 1.94643 0.00002 0.00016 0.00014 0.00031 1.94674 D9 -0.00012 0.00000 0.00001 0.00001 0.00002 -0.00010 D10 1.95289 0.00002 0.00003 0.00025 0.00027 1.95316 D11 -1.93889 -0.00002 0.00005 -0.00021 -0.00016 -1.93904 D12 0.00011 0.00000 -0.00001 -0.00001 -0.00002 0.00009 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.001354 0.001800 YES RMS Displacement 0.000595 0.001200 YES Predicted change in Energy=-1.132620D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.0928 -DE/DX = 0.0 ! ! R2 R(1,4) 2.0929 -DE/DX = 0.0 ! ! R3 R(1,7) 2.3011 -DE/DX = 0.0 ! ! R4 R(1,8) 2.482 -DE/DX = 0.0 ! ! R5 R(2,5) 2.2756 -DE/DX = 0.0 ! ! R6 R(2,6) 2.0942 -DE/DX = 0.0 ! ! R7 R(2,7) 2.3025 -DE/DX = 0.0001 ! ! R8 R(2,8) 2.4868 -DE/DX = 0.0 ! ! A1 A(3,1,4) 121.7647 -DE/DX = 0.0 ! ! A2 A(3,1,7) 109.6346 -DE/DX = 0.0 ! ! A3 A(3,1,8) 110.2083 -DE/DX = 0.0 ! ! A4 A(4,1,7) 109.6558 -DE/DX = 0.0 ! ! A5 A(4,1,8) 110.2165 -DE/DX = 0.0 ! ! A6 A(7,1,8) 91.0617 -DE/DX = 0.0 ! ! A7 A(5,2,6) 121.5227 -DE/DX = -0.0001 ! ! A8 A(5,2,7) 110.0603 -DE/DX = 0.0 ! ! A9 A(5,2,8) 110.713 -DE/DX = 0.0 ! ! A10 A(6,2,7) 109.4479 -DE/DX = 0.0 ! ! A11 A(6,2,8) 109.9198 -DE/DX = 0.0 ! ! A12 A(7,2,8) 90.9097 -DE/DX = 0.0 ! ! A13 A(1,7,2) 93.3101 -DE/DX = 0.0 ! ! A14 A(1,8,2) 84.7185 -DE/DX = 0.0 ! ! D1 D(3,1,7,2) 111.9343 -DE/DX = 0.0 ! ! D2 D(4,1,7,2) -111.9331 -DE/DX = 0.0 ! ! D3 D(8,1,7,2) 0.0067 -DE/DX = 0.0 ! ! D4 D(3,1,8,2) -111.4104 -DE/DX = 0.0 ! ! D5 D(4,1,8,2) 111.4222 -DE/DX = 0.0 ! ! D6 D(7,1,8,2) -0.0062 -DE/DX = 0.0 ! ! D7 D(5,2,7,1) -112.4876 -DE/DX = 0.0 ! ! D8 D(6,2,7,1) 111.5223 -DE/DX = 0.0 ! ! D9 D(8,2,7,1) -0.0067 -DE/DX = 0.0 ! ! D10 D(5,2,8,1) 111.8922 -DE/DX = 0.0 ! ! D11 D(6,2,8,1) -111.0901 -DE/DX = 0.0 ! ! D12 D(7,2,8,1) 0.0062 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -2.142263 2.471012 -0.005387 2 13 0 0.224325 0.102951 0.000787 3 17 0 -2.828396 3.227641 1.821289 4 17 0 -2.820192 3.226976 -1.835486 5 35 0 1.059244 -0.653386 1.977993 6 17 0 0.973103 -0.573429 -1.834344 7 17 0 0.157906 2.404471 0.000259 8 35 0 -2.259996 -0.008242 -0.004993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.347908 0.000000 3 Cl 2.092848 4.732549 0.000000 4 Cl 2.092923 4.732918 3.656784 0.000000 5 Br 4.893395 2.275628 5.495514 6.682055 0.000000 6 Cl 4.724321 2.094246 6.501015 5.369559 3.814149 7 Cl 2.301138 2.302478 3.593294 3.593820 3.751577 8 Br 2.482047 2.486815 3.758899 3.759143 3.919924 6 7 8 6 Cl 0.000000 7 Cl 3.591407 0.000000 8 Br 3.757512 3.415767 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 1.985405 -0.238648 -0.241870 2 13 0 -1.274554 0.522140 -0.193300 3 17 0 2.560807 -2.250402 -0.199756 4 17 0 3.387777 1.304974 -0.417681 5 35 0 -2.821742 -1.144895 -0.117911 6 17 0 -1.838643 2.533865 -0.336941 7 17 0 0.312583 0.054788 -1.794544 8 35 0 0.409629 0.241459 1.614737 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5548984 0.2692468 0.2382177 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.59196-101.53750-101.53707-101.53701 -56.16136 Alpha occ. eigenvalues -- -56.16104 -9.52765 -9.47127 -9.47084 -9.47079 Alpha occ. eigenvalues -- -7.28577 -7.28468 -7.28131 -7.23091 -7.23047 Alpha occ. eigenvalues -- -7.23042 -7.22621 -7.22601 -7.22579 -7.22574 Alpha occ. eigenvalues -- -7.22559 -7.22554 -4.25039 -4.24902 -2.80432 Alpha occ. eigenvalues -- -2.80357 -2.80320 -2.80231 -2.80173 -2.80026 Alpha occ. eigenvalues -- -0.90109 -0.84316 -0.83839 -0.83123 -0.82854 Alpha occ. eigenvalues -- -0.77972 -0.50594 -0.49658 -0.44596 -0.43212 Alpha occ. eigenvalues -- -0.42675 -0.40574 -0.39827 -0.39196 -0.38526 Alpha occ. eigenvalues -- -0.36602 -0.35885 -0.35621 -0.35052 -0.34868 Alpha occ. eigenvalues -- -0.34404 -0.33881 -0.32219 -0.31884 Alpha virt. eigenvalues -- -0.06705 -0.05426 -0.03097 0.01308 0.01842 Alpha virt. eigenvalues -- 0.02909 0.02980 0.04928 0.08648 0.11695 Alpha virt. eigenvalues -- 0.13433 0.14709 0.15642 0.17580 0.18227 Alpha virt. eigenvalues -- 0.20599 0.29661 0.32480 0.33238 0.33571 Alpha virt. eigenvalues -- 0.33703 0.34490 0.36734 0.39391 0.39701 Alpha virt. eigenvalues -- 0.43024 0.43555 0.44025 0.46703 0.47130 Alpha virt. eigenvalues -- 0.49451 0.50942 0.51700 0.53548 0.53898 Alpha virt. eigenvalues -- 0.56057 0.57063 0.58867 0.59652 0.60953 Alpha virt. eigenvalues -- 0.61456 0.62799 0.64021 0.64568 0.65284 Alpha virt. eigenvalues -- 0.66671 0.68801 0.74480 0.81034 0.82834 Alpha virt. eigenvalues -- 0.83897 0.85055 0.85179 0.85417 0.85527 Alpha virt. eigenvalues -- 0.85965 0.87232 0.91803 0.92486 0.93953 Alpha virt. eigenvalues -- 0.96252 0.97552 1.00928 1.05265 1.09494 Alpha virt. eigenvalues -- 1.23108 1.24796 1.27596 19.27207 19.58455 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.287595 -0.041182 0.417761 0.418383 -0.002374 -0.004826 2 Al -0.041182 11.308518 -0.004019 -0.004089 0.443717 0.413514 3 Cl 0.417761 -0.004019 16.822840 -0.017277 0.000021 -0.000002 4 Cl 0.418383 -0.004089 -0.017277 16.823046 -0.000002 0.000043 5 Br -0.002374 0.443717 0.000021 -0.000002 6.761984 -0.017177 6 Cl -0.004826 0.413514 -0.000002 0.000043 -0.017177 16.829367 7 Cl 0.196515 0.191643 -0.018475 -0.018361 -0.018386 -0.018505 8 Br 0.220418 0.216689 -0.017891 -0.017802 -0.017980 -0.017845 7 8 1 Al 0.196515 0.220418 2 Al 0.191643 0.216689 3 Cl -0.018475 -0.017891 4 Cl -0.018361 -0.017802 5 Br -0.018386 -0.017980 6 Cl -0.018505 -0.017845 7 Cl 16.896487 -0.048835 8 Br -0.048835 6.802810 Mulliken charges: 1 1 Al 0.507710 2 Al 0.475208 3 Cl -0.182958 4 Cl -0.183941 5 Br -0.149802 6 Cl -0.184569 7 Cl -0.162082 8 Br -0.119565 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.507710 2 Al 0.475208 3 Cl -0.182958 4 Cl -0.183941 5 Br -0.149802 6 Cl -0.184569 7 Cl -0.162082 8 Br -0.119565 Electronic spatial extent (au): = 3151.7479 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1134 Y= 0.0664 Z= -0.0455 Tot= 0.1391 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.2126 YY= -114.3312 ZZ= -103.5565 XY= 0.2037 XZ= 0.3066 YZ= 0.5632 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8458 YY= -2.9645 ZZ= 7.8103 XY= 0.2037 XZ= 0.3066 YZ= 0.5632 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -90.3582 YYY= -34.6381 ZZZ= 48.6235 XYY= -30.2147 XXY= -11.2666 XXZ= 21.1874 XZZ= -26.3885 YZZ= -10.2282 YYZ= 19.2191 XYZ= -0.1751 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -3049.6753 YYYY= -1301.0734 ZZZZ= -635.6382 XXXY= 117.4751 XXXZ= 41.7510 YYYX= 138.7846 YYYZ= 17.5339 ZZZX= 32.4264 ZZZY= 18.7307 XXYY= -733.7475 XXZZ= -583.1901 YYZZ= -327.4541 XXYZ= 8.2169 YYXZ= 10.7644 ZZXY= 33.8448 N-N= 7.908874233262D+02 E-N=-7.165830920821D+03 KE= 2.329888256377D+03 1|1| IMPERIAL COLLEGE-CHWS-283|FOpt|RB3LYP|Gen|Al2Br2Cl4|SK5812|17-Oct -2014|0||# opt b3lyp/gen geom=connectivity pseudo=read gfinput||al2cl3 br2_bridgingtransbr_C1||0,1|Al,-2.142263115,2.4710119543,-0.0053874738 |Al,0.2243246473,0.1029510679,0.0007870596|Cl,-2.8283962566,3.22764129 54,1.8212893413|Cl,-2.8201916274,3.2269758857,-1.8354858459|Br,1.05924 42513,-0.6533859788,1.9779932849|Cl,0.9731033171,-0.573429229,-1.83434 42565|Cl,0.1579060191,2.4044708395,0.0002592085|Br,-2.2599963758,-0.00 82416251,-0.0049931582||Version=EM64W-G09RevD.01|State=1-A|HF=-2352.41 10993|RMSD=9.370e-009|RMSF=3.314e-005|Dipole=-0.0158413,0.0374484,-0.0 366146|Quadrupole=1.1007129,1.135115,-2.2358279,4.7164925,-0.1368293,0 .1206508|PG=C01 [X(Al2Br2Cl4)]||@ UNLESS WE CHANGE DIRECTIONS, WE WILL WIND UP WHERE WE ARE HEADED. -- CONFUCIUS Job cpu time: 0 days 0 hours 4 minutes 13.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 17 18:11:00 2014.