Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3144. 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 18-Nov-2013 ****************************************** %chk=\\ic.ac.uk\homes\ss2510\Year 3\Inorganic computational Lab\Lewis acid proje ct\Al2Cl4Br2\D2H opt.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; -------------- D2h br2 bridge -------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Br -4.45357 2.13785 0.84494 Br -4.36127 2.25632 -2.86208 Al -3.445 3.43246 -0.91795 Cl -1.3331 3.43246 -1.66462 Cl -4.50094 5.26142 -1.66462 Cl -4.50361 -1.1007 -1.10649 Cl -7.49025 1.01123 -1.10649 Al -5.25025 1.0112 -1.10649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.4085 estimate D2E/DX2 ! ! R2 R(1,8) 2.39 estimate D2E/DX2 ! ! R3 R(2,3) 2.45 estimate D2E/DX2 ! ! R4 R(2,8) 2.3287 estimate D2E/DX2 ! ! R5 R(3,4) 2.24 estimate D2E/DX2 ! ! R6 R(3,5) 2.24 estimate D2E/DX2 ! ! R7 R(6,8) 2.24 estimate D2E/DX2 ! ! R8 R(7,8) 2.24 estimate D2E/DX2 ! ! A1 A(3,1,8) 78.1909 estimate D2E/DX2 ! ! A2 A(3,2,8) 78.5343 estimate D2E/DX2 ! ! A3 A(1,3,2) 99.5646 estimate D2E/DX2 ! ! A4 A(1,3,4) 129.701 estimate D2E/DX2 ! ! A5 A(1,3,5) 119.0422 estimate D2E/DX2 ! ! A6 A(2,3,4) 95.054 estimate D2E/DX2 ! ! A7 A(2,3,5) 87.2003 estimate D2E/DX2 ! ! A8 A(4,3,5) 109.4712 estimate D2E/DX2 ! ! A9 A(1,8,2) 103.6653 estimate D2E/DX2 ! ! A10 A(1,8,6) 109.4712 estimate D2E/DX2 ! ! A11 A(1,8,7) 109.4712 estimate D2E/DX2 ! ! A12 A(2,8,6) 112.1398 estimate D2E/DX2 ! ! A13 A(2,8,7) 112.442 estimate D2E/DX2 ! ! A14 A(6,8,7) 109.4712 estimate D2E/DX2 ! ! D1 D(8,1,3,2) 1.5659 estimate D2E/DX2 ! ! D2 D(8,1,3,4) -103.2676 estimate D2E/DX2 ! ! D3 D(8,1,3,5) 93.6811 estimate D2E/DX2 ! ! D4 D(3,1,8,2) -1.672 estimate D2E/DX2 ! ! D5 D(3,1,8,6) 118.1518 estimate D2E/DX2 ! ! D6 D(3,1,8,7) -121.8482 estimate D2E/DX2 ! ! D7 D(8,2,3,1) -1.6052 estimate D2E/DX2 ! ! D8 D(8,2,3,4) 130.0938 estimate D2E/DX2 ! ! D9 D(8,2,3,5) -120.5944 estimate D2E/DX2 ! ! D10 D(3,2,8,1) 1.6416 estimate D2E/DX2 ! ! D11 D(3,2,8,6) -116.3455 estimate D2E/DX2 ! ! D12 D(3,2,8,7) 119.7781 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 35 0 -4.453574 2.137848 0.844937 2 35 0 -4.361274 2.256325 -2.862077 3 13 0 -3.444996 3.432463 -0.917949 4 17 0 -1.333103 3.432463 -1.664616 5 17 0 -4.500942 5.261415 -1.664616 6 17 0 -4.503614 -1.100700 -1.106490 7 17 0 -7.490255 1.011229 -1.106490 8 13 0 -5.250255 1.011201 -1.106490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.710055 0.000000 3 Al 2.408532 2.450000 0.000000 4 Cl 4.208471 3.462229 2.240000 0.000000 5 Cl 4.007091 3.237899 2.240000 3.657905 0.000000 6 Cl 3.781371 3.791037 4.658947 5.559965 6.386550 7 Cl 3.781371 3.797746 4.718267 6.639608 5.226049 8 Al 2.390000 2.328670 3.026056 4.638759 4.351700 6 7 8 6 Cl 0.000000 7 Cl 3.657905 0.000000 8 Al 2.240000 2.240000 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 35 0 -0.412259 1.953803 -0.239920 2 35 0 0.393480 -1.640740 0.201166 3 13 0 1.515483 0.523993 -0.038714 4 17 0 2.898633 0.222803 1.697310 5 17 0 2.460277 -0.295461 -1.897063 6 17 0 -2.641077 -0.182307 1.943693 7 17 0 -2.749708 -0.644638 -1.683251 8 13 0 -1.423241 -0.190453 0.063690 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5013343 0.3116800 0.2974560 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 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 2 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 3 13 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 17 No pseudopotential on this center. 8 13 No pseudopotential on this center. ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 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 **** 2 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 **** 3 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 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 8 0 S 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 **** 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 750.0084044393 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 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= 685 LenP2D= 4010. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 4.23D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 ExpMin= 5.57D-02 ExpMax= 2.52D+04 ExpMxC= 3.78D+03 IAcc=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) = -2352.34918372 A.U. after 12 cycles NFock= 12 Conv=0.93D-08 -V/T= 2.0098 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -101.53950-101.52988-101.52303-101.52211 -56.19036 Alpha occ. eigenvalues -- -56.17040 -9.47096 -9.46176 -9.45470 -9.45377 Alpha occ. eigenvalues -- -7.23146 -7.22567 -7.22563 -7.22213 -7.21657 Alpha occ. eigenvalues -- -7.21637 -7.21480 -7.21389 -7.20967 -7.20952 Alpha occ. eigenvalues -- -7.20875 -7.20857 -4.27653 -4.25830 -2.83134 Alpha occ. eigenvalues -- -2.82925 -2.82746 -2.81261 -2.81144 -2.80930 Alpha occ. eigenvalues -- -0.89008 -0.85629 -0.82551 -0.81625 -0.81270 Alpha occ. eigenvalues -- -0.80537 -0.52061 -0.50386 -0.45633 -0.42884 Alpha occ. eigenvalues -- -0.42662 -0.41231 -0.39816 -0.39302 -0.38495 Alpha occ. eigenvalues -- -0.36609 -0.35146 -0.34268 -0.33805 -0.33418 Alpha occ. eigenvalues -- -0.32957 -0.32719 -0.32271 -0.31743 Alpha virt. eigenvalues -- -0.12503 -0.07670 -0.05177 -0.02109 -0.00041 Alpha virt. eigenvalues -- 0.01785 0.02098 0.05781 0.08289 0.10629 Alpha virt. eigenvalues -- 0.13168 0.13466 0.14386 0.15594 0.16349 Alpha virt. eigenvalues -- 0.21629 0.30127 0.33130 0.33391 0.34044 Alpha virt. eigenvalues -- 0.34406 0.35832 0.37595 0.39211 0.41559 Alpha virt. eigenvalues -- 0.43369 0.44905 0.46234 0.47201 0.48164 Alpha virt. eigenvalues -- 0.48882 0.49934 0.51203 0.51309 0.52462 Alpha virt. eigenvalues -- 0.53412 0.54779 0.56387 0.58042 0.58900 Alpha virt. eigenvalues -- 0.60019 0.62950 0.63477 0.63891 0.65495 Alpha virt. eigenvalues -- 0.68373 0.70001 0.78507 0.85600 0.86092 Alpha virt. eigenvalues -- 0.86518 0.86988 0.87073 0.87242 0.87346 Alpha virt. eigenvalues -- 0.87425 0.88311 0.88391 0.91095 0.91581 Alpha virt. eigenvalues -- 0.91957 0.93402 0.96630 0.97878 1.12391 Alpha virt. eigenvalues -- 1.13859 1.19751 1.21365 19.41184 19.72588 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Br 6.631972 -0.031557 0.240117 -0.005496 -0.009432 -0.015746 2 Br -0.031557 6.661634 0.195990 -0.034931 -0.058942 -0.017435 3 Al 0.240117 0.195990 11.396447 0.367767 0.354945 -0.007647 4 Cl -0.005496 -0.034931 0.367767 16.943591 -0.020135 0.000031 5 Cl -0.009432 -0.058942 0.354945 -0.020135 16.999756 -0.000005 6 Cl -0.015746 -0.017435 -0.007647 0.000031 -0.000005 16.957586 7 Cl -0.015269 -0.016654 -0.008335 -0.000002 0.000004 -0.022333 8 Al 0.189194 0.266548 -0.071829 -0.006338 -0.001775 0.376653 7 8 1 Br -0.015269 0.189194 2 Br -0.016654 0.266548 3 Al -0.008335 -0.071829 4 Cl -0.000002 -0.006338 5 Cl 0.000004 -0.001775 6 Cl -0.022333 0.376653 7 Cl 16.953546 0.379560 8 Al 0.379560 11.401572 Mulliken charges: 1 1 Br 0.016217 2 Br 0.035348 3 Al 0.532545 4 Cl -0.244488 5 Cl -0.264415 6 Cl -0.271104 7 Cl -0.270517 8 Al 0.466414 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br 0.016217 2 Br 0.035348 3 Al 0.532545 4 Cl -0.244488 5 Cl -0.264415 6 Cl -0.271104 7 Cl -0.270517 8 Al 0.466414 Electronic spatial extent (au): = 3233.4197 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.0868 Y= 2.6639 Z= 0.0734 Tot= 2.8780 Quadrupole moment (field-independent basis, Debye-Ang): XX= -125.4538 YY= -98.8155 ZZ= -118.0381 XY= -0.2649 XZ= 0.8669 YZ= -2.2176 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -11.3513 YY= 15.2870 ZZ= -3.9357 XY= -0.2649 XZ= 0.8669 YZ= -2.2176 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.1555 YYY= 14.7237 ZZZ= -0.7942 XYY= 4.5818 XXY= 11.6223 XXZ= -1.6701 XZZ= 1.1334 YZZ= 3.4303 YYZ= -1.5681 XYZ= -0.6275 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2895.6040 YYYY= -736.7763 ZZZZ= -1187.4736 XXXY= -78.0126 XXXZ= 10.7298 YYYX= -56.9170 YYYZ= -34.5738 ZZZX= 18.6688 ZZZY= -27.5878 XXYY= -567.8797 XXZZ= -706.9029 YYZZ= -326.7815 XXYZ= -20.6668 YYXZ= -0.5727 ZZXY= -29.8122 N-N= 7.500084044393D+02 E-N=-7.084275655421D+03 KE= 2.329451601040D+03 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 685 LenP2D= 4010. 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 35 0.009362302 0.009591544 0.009104754 2 35 -0.001116998 -0.012907141 -0.010753818 3 13 0.024451196 0.046001825 -0.043378600 4 17 -0.025556670 -0.001976634 0.024136809 5 17 0.013062834 -0.013544006 0.026236876 6 17 -0.005992968 0.031772016 0.001475206 7 17 0.032366643 0.004645185 0.001304137 8 13 -0.046576339 -0.063582789 -0.008125364 ------------------------------------------------------------------- Cartesian Forces: Max 0.063582789 RMS 0.025674592 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.040677155 RMS 0.018035352 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 --- 0.00508 0.07270 0.08183 0.08680 0.09083 Eigenvalues --- 0.10171 0.11991 0.13323 0.15507 0.15665 Eigenvalues --- 0.17088 0.17088 0.17088 0.17088 0.17224 Eigenvalues --- 0.17270 0.19028 0.25000 RFO step: Lambda=-5.25693703D-02 EMin= 5.07831390D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.652 Iteration 1 RMS(Cart)= 0.09196863 RMS(Int)= 0.00487952 Iteration 2 RMS(Cart)= 0.00416261 RMS(Int)= 0.00198508 Iteration 3 RMS(Cart)= 0.00000337 RMS(Int)= 0.00198508 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00198508 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.55147 0.00439 0.00000 0.01014 0.00994 4.56141 R2 4.51645 0.01571 0.00000 0.08570 0.08595 4.60239 R3 4.62983 0.02394 0.00000 0.10485 0.10461 4.73444 R4 4.40055 0.01193 0.00000 0.06047 0.06068 4.46123 R5 4.23299 -0.03214 0.00000 -0.09372 -0.09372 4.13926 R6 4.23299 -0.02596 0.00000 -0.07570 -0.07570 4.15728 R7 4.23299 -0.03195 0.00000 -0.09317 -0.09317 4.13982 R8 4.23299 -0.03237 0.00000 -0.09438 -0.09438 4.13861 A1 1.36469 0.02130 0.00000 0.04358 0.04359 1.40828 A2 1.37068 0.01849 0.00000 0.03089 0.03070 1.40138 A3 1.73773 -0.01906 0.00000 -0.03092 -0.03107 1.70666 A4 2.26371 -0.01601 0.00000 -0.04664 -0.04991 2.21380 A5 2.07768 -0.01042 0.00000 -0.02950 -0.03336 2.04431 A6 1.65901 0.02552 0.00000 0.07589 0.07598 1.73499 A7 1.52193 0.04068 0.00000 0.13586 0.13578 1.65772 A8 1.91063 0.01605 0.00000 0.03377 0.02559 1.93622 A9 1.80930 -0.02052 0.00000 -0.04301 -0.04277 1.76653 A10 1.91063 -0.00152 0.00000 -0.00935 -0.00972 1.90091 A11 1.91063 0.00251 0.00000 -0.00232 -0.00261 1.90803 A12 1.95721 0.00260 0.00000 0.00419 0.00345 1.96066 A13 1.96248 0.00606 0.00000 0.00936 0.00892 1.97140 A14 1.91063 0.00924 0.00000 0.03607 0.03584 1.94648 D1 0.02733 -0.00358 0.00000 -0.00951 -0.00951 0.01782 D2 -1.80236 -0.01471 0.00000 -0.06627 -0.06430 -1.86666 D3 1.63504 0.03089 0.00000 0.12505 0.12287 1.75792 D4 -0.02918 0.00381 0.00000 0.01005 0.01008 -0.01910 D5 2.06214 -0.00512 0.00000 -0.01310 -0.01262 2.04952 D6 -2.12665 0.00680 0.00000 0.02392 0.02373 -2.10293 D7 -0.02802 0.00363 0.00000 0.00952 0.00961 -0.01840 D8 2.27056 -0.01052 0.00000 -0.02460 -0.02877 2.24179 D9 -2.10477 0.00819 0.00000 0.01812 0.02184 -2.08293 D10 0.02865 -0.00384 0.00000 -0.01037 -0.01023 0.01842 D11 -2.03061 0.00879 0.00000 0.02403 0.02404 -2.00657 D12 2.09052 -0.01012 0.00000 -0.03422 -0.03421 2.05631 Item Value Threshold Converged? Maximum Force 0.040677 0.000450 NO RMS Force 0.018035 0.000300 NO Maximum Displacement 0.219760 0.001800 NO RMS Displacement 0.090999 0.001200 NO Predicted change in Energy=-2.599833D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -4.435455 2.179363 0.776494 2 35 0 -4.396486 2.170120 -2.930224 3 13 0 -3.441806 3.464187 -1.009083 4 17 0 -1.332726 3.478977 -1.600209 5 17 0 -4.422670 5.358088 -1.548323 6 17 0 -4.522485 -1.111508 -1.054423 7 17 0 -7.487878 0.967329 -1.086640 8 13 0 -5.298507 0.935690 -1.131381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.706934 0.000000 3 Al 2.413793 2.505355 0.000000 4 Cl 4.118815 3.587293 2.190404 0.000000 5 Cl 3.938176 3.474691 2.199940 3.616837 0.000000 6 Cl 3.766917 3.782009 4.701799 5.616493 6.489189 7 Cl 3.775921 3.795025 4.755104 6.667685 5.374701 8 Al 2.435480 2.360783 3.139362 4.734504 4.527531 6 7 8 6 Cl 0.000000 7 Cl 3.621624 0.000000 8 Al 2.190697 2.190057 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 35 0 -0.271608 1.929410 0.149764 2 35 0 0.242957 -1.731441 -0.123646 3 13 0 1.577719 0.380707 0.060866 4 17 0 2.904188 -0.177127 1.712281 5 17 0 2.589837 0.136937 -1.877156 6 17 0 -2.706578 -0.399839 1.833564 7 17 0 -2.777017 -0.135836 -1.777737 8 13 0 -1.514219 -0.160648 0.011417 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5054788 0.3059835 0.2907931 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 748.4487490001 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 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= 683 LenP2D= 4006. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 4.71D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ss2510\Year 3\Inorganic computational Lab\Lewis acid project\Al2Cl4Br2\D2H opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994394 -0.102718 0.007282 0.023996 Ang= -12.14 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) = -2352.37715865 A.U. after 11 cycles NFock= 11 Conv=0.74D-08 -V/T= 2.0098 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 683 LenP2D= 4006. 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 35 0.006653903 0.006073026 0.003744353 2 35 0.000951920 -0.003227012 -0.001488694 3 13 0.017694380 0.037655802 -0.033236041 4 17 -0.020717880 -0.003852459 0.016555312 5 17 0.008976776 -0.018034615 0.016315448 6 17 -0.004032489 0.023215250 -0.000144109 7 17 0.023517327 0.004042255 0.000102401 8 13 -0.033043936 -0.045872248 -0.001848669 ------------------------------------------------------------------- Cartesian Forces: Max 0.045872248 RMS 0.018994295 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.024439766 RMS 0.012319823 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= -2.80D-02 DEPred=-2.60D-02 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.36D-01 DXNew= 5.0454D-01 1.0093D+00 Trust test= 1.08D+00 RLast= 3.36D-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)= 0.15710438 RMS(Int)= 0.02188189 Iteration 2 RMS(Cart)= 0.02710528 RMS(Int)= 0.01284417 Iteration 3 RMS(Cart)= 0.00080434 RMS(Int)= 0.01283085 Iteration 4 RMS(Cart)= 0.00002969 RMS(Int)= 0.01283084 Iteration 5 RMS(Cart)= 0.00000140 RMS(Int)= 0.01283084 Iteration 6 RMS(Cart)= 0.00000007 RMS(Int)= 0.01283084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.56141 0.00221 0.01988 0.00000 0.01881 4.58021 R2 4.60239 0.00969 0.17189 0.00000 0.17330 4.77569 R3 4.73444 0.00881 0.20921 0.00000 0.20780 4.94224 R4 4.46123 0.00842 0.12137 0.00000 0.12249 4.58372 R5 4.13926 -0.02444 -0.18745 0.00000 -0.18745 3.95182 R6 4.15728 -0.02353 -0.15141 0.00000 -0.15141 4.00588 R7 4.13982 -0.02313 -0.18634 0.00000 -0.18634 3.95348 R8 4.13861 -0.02345 -0.18876 0.00000 -0.18876 3.94985 A1 1.40828 0.01411 0.08719 0.00000 0.08712 1.49540 A2 1.40138 0.01308 0.06139 0.00000 0.06003 1.46141 A3 1.70666 -0.01220 -0.06215 0.00000 -0.06291 1.64374 A4 2.21380 -0.01412 -0.09983 0.00000 -0.11404 2.09975 A5 2.04431 -0.00899 -0.06673 0.00000 -0.08436 1.95995 A6 1.73499 0.01679 0.15196 0.00000 0.14240 1.87739 A7 1.65772 0.02145 0.27157 0.00000 0.26318 1.92090 A8 1.93622 0.01302 0.05117 0.00000 -0.00256 1.93366 A9 1.76653 -0.01492 -0.08553 0.00000 -0.08390 1.68263 A10 1.90091 -0.00076 -0.01945 0.00000 -0.02151 1.87940 A11 1.90803 0.00121 -0.00521 0.00000 -0.00696 1.90107 A12 1.96066 0.00099 0.00689 0.00000 0.00250 1.96316 A13 1.97140 0.00282 0.01784 0.00000 0.01510 1.98650 A14 1.94648 0.00836 0.07169 0.00000 0.07031 2.01679 D1 0.01782 -0.00174 -0.01903 0.00000 -0.01887 -0.00106 D2 -1.86666 -0.00809 -0.12860 0.00000 -0.10934 -1.97600 D3 1.75792 0.01418 0.24575 0.00000 0.22515 1.98307 D4 -0.01910 0.00189 0.02016 0.00000 0.02024 0.00114 D5 2.04952 -0.00473 -0.02524 0.00000 -0.02237 2.02715 D6 -2.10293 0.00583 0.04745 0.00000 0.04614 -2.05678 D7 -0.01840 0.00180 0.01923 0.00000 0.01951 0.00110 D8 2.24179 -0.01192 -0.05754 0.00000 -0.08290 2.15890 D9 -2.08293 0.00877 0.04367 0.00000 0.06690 -2.01604 D10 0.01842 -0.00185 -0.02046 0.00000 -0.01949 -0.00106 D11 -2.00657 0.00688 0.04809 0.00000 0.04789 -1.95867 D12 2.05631 -0.00778 -0.06842 0.00000 -0.06818 1.98813 Item Value Threshold Converged? Maximum Force 0.024440 0.000450 NO RMS Force 0.012320 0.000300 NO Maximum Displacement 0.425923 0.001800 NO RMS Displacement 0.172494 0.001200 NO Predicted change in Energy=-2.079143D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -4.400931 2.263359 0.633331 2 35 0 -4.461724 2.011421 -3.050589 3 13 0 -3.437310 3.537097 -1.189733 4 17 0 -1.365631 3.573009 -1.472612 5 17 0 -4.248900 5.490865 -1.322935 6 17 0 -4.558073 -1.113991 -0.961656 7 17 0 -7.475098 0.886313 -1.050367 8 13 0 -5.390345 0.794171 -1.169230 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.693026 0.000000 3 Al 2.423745 2.615320 0.000000 4 Cl 3.919596 3.809772 2.091211 0.000000 5 Cl 3.777154 3.890580 2.119819 3.466095 0.000000 6 Cl 3.738337 3.760469 4.789650 5.693920 6.621951 7 Cl 3.765846 3.787767 4.832164 6.687467 5.628903 8 Al 2.527188 2.425603 3.367256 4.900235 4.835851 6 7 8 6 Cl 0.000000 7 Cl 3.538096 0.000000 8 Al 2.092091 2.090170 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 35 0 -0.023200 1.796445 0.382900 2 35 0 -0.044187 -1.819753 -0.366174 3 13 0 1.678858 0.104376 0.044608 4 17 0 2.913752 -0.481487 1.627316 5 17 0 2.817031 0.448087 -1.710401 6 17 0 -2.776985 -0.332750 1.746115 7 17 0 -2.811513 0.385018 -1.718238 8 13 0 -1.683497 -0.066299 -0.017442 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5223044 0.2973888 0.2785115 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 750.1096313724 Hartrees. Warning! Br atom 1 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= 678 LenP2D= 3983. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.02D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ss2510\Year 3\Inorganic computational Lab\Lewis acid project\Al2Cl4Br2\D2H opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996510 -0.071339 0.003545 0.043203 Ang= -9.58 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) = -2352.39997125 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 678 LenP2D= 3983. 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 35 0.001131691 -0.000888396 -0.002922223 2 35 0.003222071 0.006087771 0.008828532 3 13 -0.000168869 0.014992311 -0.011417666 4 17 0.002064833 -0.007101998 0.002689611 5 17 -0.003279038 -0.007773223 0.001442059 6 17 0.003950685 -0.000881709 -0.000491821 7 17 -0.002093950 0.003877410 -0.000671259 8 13 -0.004827423 -0.008312165 0.002542766 ------------------------------------------------------------------- Cartesian Forces: Max 0.014992311 RMS 0.005633623 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012755126 RMS 0.004781847 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. Eigenvalues --- 0.00490 0.07631 0.08604 0.08914 0.09420 Eigenvalues --- 0.10177 0.11537 0.13827 0.14657 0.15185 Eigenvalues --- 0.15346 0.15711 0.16914 0.17084 0.17088 Eigenvalues --- 0.17115 0.18126 0.24083 RFO step: Lambda=-5.39560104D-03 EMin= 4.89697023D-03 Quartic linear search produced a step of 0.04571. Iteration 1 RMS(Cart)= 0.04175767 RMS(Int)= 0.00156853 Iteration 2 RMS(Cart)= 0.00139993 RMS(Int)= 0.00076557 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00076557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.58021 0.00111 0.00086 0.01733 0.01804 4.59825 R2 4.77569 0.00003 0.00792 -0.00419 0.00382 4.77951 R3 4.94224 -0.00785 0.00950 -0.08097 -0.07155 4.87069 R4 4.58372 0.00160 0.00560 0.01603 0.02179 4.60551 R5 3.95182 0.00156 -0.00857 0.00242 -0.00614 3.94567 R6 4.00588 -0.00600 -0.00692 -0.04107 -0.04799 3.95789 R7 3.95348 0.00233 -0.00852 0.00689 -0.00163 3.95185 R8 3.94985 0.00222 -0.00863 0.00618 -0.00245 3.94740 A1 1.49540 0.00547 0.00398 0.03068 0.03486 1.53026 A2 1.46141 0.00678 0.00274 0.04523 0.04854 1.50995 A3 1.64374 -0.00501 -0.00288 -0.02819 -0.03187 1.61188 A4 2.09975 -0.00736 -0.00521 -0.05403 -0.05992 2.03984 A5 1.95995 -0.00289 -0.00386 -0.01909 -0.02343 1.93652 A6 1.87739 0.00117 0.00651 0.00226 0.00656 1.88394 A7 1.92090 -0.00120 0.01203 -0.00052 0.01059 1.93148 A8 1.93366 0.01276 -0.00012 0.08450 0.08212 2.01578 A9 1.68263 -0.00724 -0.00383 -0.04771 -0.05154 1.63109 A10 1.87940 0.00061 -0.00098 0.00135 -0.00024 1.87916 A11 1.90107 0.00037 -0.00032 -0.00453 -0.00582 1.89525 A12 1.96316 -0.00129 0.00011 -0.00629 -0.00671 1.95644 A13 1.98650 -0.00143 0.00069 -0.01170 -0.01191 1.97459 A14 2.01679 0.00668 0.00321 0.05146 0.05446 2.07125 D1 -0.00106 -0.00023 -0.00086 -0.00067 -0.00143 -0.00249 D2 -1.97600 0.00413 -0.00500 0.03321 0.02750 -1.94850 D3 1.98307 -0.00473 0.01029 -0.01973 -0.00982 1.97325 D4 0.00114 0.00025 0.00093 0.00070 0.00149 0.00264 D5 2.02715 -0.00396 -0.00102 -0.02531 -0.02608 2.00107 D6 -2.05678 0.00494 0.00211 0.03634 0.03792 -2.01886 D7 0.00110 0.00024 0.00089 0.00070 0.00148 0.00259 D8 2.15890 -0.00959 -0.00379 -0.06964 -0.07474 2.08415 D9 -2.01604 0.00592 0.00306 0.03413 0.03844 -1.97759 D10 -0.00106 -0.00023 -0.00089 -0.00067 -0.00143 -0.00249 D11 -1.95867 0.00303 0.00219 0.02315 0.02498 -1.93370 D12 1.98813 -0.00412 -0.00312 -0.03500 -0.03748 1.95065 Item Value Threshold Converged? Maximum Force 0.012755 0.000450 NO RMS Force 0.004782 0.000300 NO Maximum Displacement 0.112644 0.001800 NO RMS Displacement 0.041614 0.001200 NO Predicted change in Energy=-2.857439D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -4.389488 2.276416 0.591458 2 35 0 -4.461217 2.033390 -3.016189 3 13 0 -3.430817 3.577197 -1.227833 4 17 0 -1.354836 3.513400 -1.441869 5 17 0 -4.288038 5.486104 -1.316498 6 17 0 -4.520685 -1.119943 -0.966790 7 17 0 -7.486613 0.911331 -1.043505 8 13 0 -5.406319 0.764349 -1.162564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.616535 0.000000 3 Al 2.433290 2.577456 0.000000 4 Cl 3.856639 3.783982 2.087960 0.000000 5 Cl 3.735329 3.852294 2.094425 3.537082 0.000000 6 Cl 3.739065 3.761261 4.828983 5.631711 6.619387 7 Cl 3.758823 3.781999 4.856985 6.672942 5.588734 8 Al 2.529207 2.437131 3.437874 4.904061 4.854813 6 7 8 6 Cl 0.000000 7 Cl 3.595649 0.000000 8 Al 2.091228 2.088876 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 35 0 -0.003109 1.676015 0.644942 2 35 0 -0.036088 -1.703512 -0.642317 3 13 0 1.713950 0.064552 0.031922 4 17 0 2.862848 -0.727300 1.585171 5 17 0 2.789249 0.716463 -1.642999 6 17 0 -2.766429 -0.610199 1.702249 7 17 0 -2.799282 0.670978 -1.657245 8 13 0 -1.721389 -0.055831 -0.022222 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5257968 0.2970009 0.2841159 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 749.9196306201 Hartrees. Warning! Br atom 1 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= 678 LenP2D= 3977. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.19D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ss2510\Year 3\Inorganic computational Lab\Lewis acid project\Al2Cl4Br2\D2H opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.996910 -0.078540 0.000478 0.001251 Ang= -9.01 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) = -2352.40406409 A.U. after 11 cycles NFock= 11 Conv=0.39D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 678 LenP2D= 3977. 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 35 0.000242189 -0.001639907 -0.000353564 2 35 0.002113100 0.004453365 0.003918404 3 13 -0.000133160 0.004450999 -0.007047789 4 17 0.002201287 -0.004128957 0.001514317 5 17 -0.003343162 -0.000701678 -0.000027037 6 17 0.001999388 -0.000928289 -0.000721914 7 17 -0.001851034 0.001991372 -0.000784485 8 13 -0.001228608 -0.003496904 0.003502068 ------------------------------------------------------------------- Cartesian Forces: Max 0.007047789 RMS 0.002793384 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007095494 RMS 0.002575530 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 DE= -4.09D-03 DEPred=-2.86D-03 R= 1.43D+00 TightC=F SS= 1.41D+00 RLast= 2.05D-01 DXNew= 8.4853D-01 6.1354D-01 Trust test= 1.43D+00 RLast= 2.05D-01 DXMaxT set to 6.14D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00490 0.05552 0.07860 0.09208 0.09712 Eigenvalues --- 0.10306 0.11184 0.11808 0.14244 0.14543 Eigenvalues --- 0.14653 0.15951 0.16843 0.17086 0.17089 Eigenvalues --- 0.17435 0.18012 0.24254 RFO step: Lambda=-9.22087488D-04 EMin= 4.90419598D-03 Quartic linear search produced a step of 0.92650. Iteration 1 RMS(Cart)= 0.05147892 RMS(Int)= 0.00205131 Iteration 2 RMS(Cart)= 0.00177833 RMS(Int)= 0.00107335 Iteration 3 RMS(Cart)= 0.00000081 RMS(Int)= 0.00107335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.59825 0.00196 0.01671 0.03356 0.05003 4.64828 R2 4.77951 -0.00048 0.00353 -0.01650 -0.01292 4.76659 R3 4.87069 -0.00524 -0.06629 -0.04449 -0.11083 4.75985 R4 4.60551 0.00175 0.02018 0.01764 0.03807 4.64358 R5 3.94567 0.00216 -0.00569 0.01734 0.01165 3.95732 R6 3.95789 0.00073 -0.04446 0.03666 -0.00780 3.95009 R7 3.95185 0.00162 -0.00151 0.00810 0.00659 3.95843 R8 3.94740 0.00194 -0.00227 0.01221 0.00995 3.95735 A1 1.53026 0.00178 0.03230 -0.00771 0.02487 1.55513 A2 1.50995 0.00276 0.04497 0.00138 0.04758 1.55754 A3 1.61188 -0.00173 -0.02953 0.00465 -0.02639 1.58549 A4 2.03984 -0.00468 -0.05551 -0.01732 -0.07342 1.96642 A5 1.93652 -0.00099 -0.02171 0.00852 -0.01356 1.92296 A6 1.88394 0.00009 0.00607 -0.00444 -0.00201 1.88193 A7 1.93148 -0.00177 0.00981 -0.02005 -0.01119 1.92030 A8 2.01578 0.00710 0.07609 0.02185 0.09711 2.11289 A9 1.63109 -0.00281 -0.04775 0.00169 -0.04607 1.58502 A10 1.87916 0.00096 -0.00022 0.01260 0.01124 1.89039 A11 1.89525 0.00060 -0.00539 0.00672 -0.00076 1.89449 A12 1.95644 -0.00140 -0.00622 -0.00799 -0.01463 1.94181 A13 1.97459 -0.00172 -0.01103 -0.01390 -0.02625 1.94834 A14 2.07125 0.00327 0.05046 0.00360 0.05358 2.12484 D1 -0.00249 -0.00013 -0.00133 0.00090 -0.00025 -0.00274 D2 -1.94850 0.00187 0.02548 0.00761 0.03024 -1.91826 D3 1.97325 -0.00302 -0.00910 -0.01718 -0.02591 1.94734 D4 0.00264 0.00013 0.00138 -0.00099 0.00017 0.00281 D5 2.00107 -0.00222 -0.02416 -0.00624 -0.03048 1.97059 D6 -2.01886 0.00299 0.03513 0.01179 0.04628 -1.97258 D7 0.00259 0.00013 0.00137 -0.00096 0.00022 0.00281 D8 2.08415 -0.00556 -0.06925 -0.01877 -0.08854 1.99561 D9 -1.97759 0.00232 0.03562 -0.00805 0.02789 -1.94970 D10 -0.00249 -0.00013 -0.00132 0.00090 -0.00025 -0.00274 D11 -1.93370 0.00040 0.02314 -0.01201 0.01038 -1.92331 D12 1.95065 -0.00123 -0.03473 0.00590 -0.02732 1.92332 Item Value Threshold Converged? Maximum Force 0.007095 0.000450 NO RMS Force 0.002576 0.000300 NO Maximum Displacement 0.161061 0.001800 NO RMS Displacement 0.051394 0.001200 NO Predicted change in Energy=-1.744773D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -4.374548 2.278990 0.570661 2 35 0 -4.457777 2.074196 -2.968830 3 13 0 -3.426387 3.615106 -1.264069 4 17 0 -1.345512 3.428171 -1.406815 5 17 0 -4.348728 5.489270 -1.342511 6 17 0 -4.478838 -1.128568 -0.993919 7 17 0 -7.494099 0.943909 -1.039907 8 13 0 -5.412125 0.741170 -1.138401 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.546388 0.000000 3 Al 2.459766 2.518806 0.000000 4 Cl 3.795535 3.736219 2.094125 0.000000 5 Cl 3.737216 3.784116 2.090300 3.643017 0.000000 6 Cl 3.751031 3.762767 4.866527 5.545456 6.628289 7 Cl 3.756058 3.770615 4.871532 6.641633 5.535813 8 Al 2.522370 2.457276 3.495491 4.881532 4.870002 6 7 8 6 Cl 0.000000 7 Cl 3.659108 0.000000 8 Al 2.094713 2.094139 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 35 0 -0.001839 0.731472 1.613999 2 35 0 -0.002078 -0.736635 -1.614240 3 13 0 1.744889 0.018258 0.035798 4 17 0 2.782033 -1.678317 0.692554 5 17 0 2.764080 1.682918 -0.712205 6 17 0 -2.762878 -1.662784 0.768751 7 17 0 -2.771629 1.669302 -0.743268 8 13 0 -1.749521 -0.018899 -0.042775 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5250502 0.2968699 0.2910493 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 748.7619181411 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 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= 678 LenP2D= 3973. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.27D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ss2510\Year 3\Inorganic computational Lab\Lewis acid project\Al2Cl4Br2\D2H opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.926072 -0.377328 0.003710 0.000308 Ang= -44.34 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) = -2352.40592795 A.U. after 11 cycles NFock= 11 Conv=0.43D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 678 LenP2D= 3973. 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 35 -0.000207902 -0.001189538 0.001381639 2 35 0.000175229 0.001240160 -0.001983652 3 13 0.000478508 -0.000983433 -0.002360797 4 17 -0.000204025 -0.000325333 0.000978559 5 17 -0.000733923 0.000827852 -0.000157681 6 17 -0.000311986 0.000305320 -0.000689170 7 17 0.000368555 -0.000035595 -0.000703156 8 13 0.000435544 0.000160566 0.003534258 ------------------------------------------------------------------- Cartesian Forces: Max 0.003534258 RMS 0.001154657 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001859089 RMS 0.000981663 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 3 4 5 DE= -1.86D-03 DEPred=-1.74D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 2.36D-01 DXNew= 1.0318D+00 7.0744D-01 Trust test= 1.07D+00 RLast= 2.36D-01 DXMaxT set to 7.07D-01 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00494 0.04753 0.07879 0.09444 0.10011 Eigenvalues --- 0.10511 0.11366 0.11684 0.13874 0.13933 Eigenvalues --- 0.14907 0.16382 0.17017 0.17088 0.17097 Eigenvalues --- 0.17753 0.18166 0.25145 RFO step: Lambda=-2.20137304D-04 EMin= 4.94452021D-03 Quartic linear search produced a step of 0.09464. Iteration 1 RMS(Cart)= 0.01265134 RMS(Int)= 0.00012514 Iteration 2 RMS(Cart)= 0.00011954 RMS(Int)= 0.00006399 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006399 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.64828 0.00130 0.00474 0.01538 0.02010 4.66839 R2 4.76659 -0.00082 -0.00122 -0.00956 -0.01078 4.75581 R3 4.75985 -0.00058 -0.01049 -0.00783 -0.01833 4.74153 R4 4.64358 0.00162 0.00360 0.01638 0.02000 4.66358 R5 3.95732 -0.00024 0.00110 -0.00212 -0.00101 3.95631 R6 3.95009 0.00107 -0.00074 0.00402 0.00328 3.95338 R7 3.95843 -0.00046 0.00062 -0.00292 -0.00229 3.95614 R8 3.95735 -0.00040 0.00094 -0.00277 -0.00183 3.95552 A1 1.55513 -0.00153 0.00235 -0.00597 -0.00361 1.55153 A2 1.55754 -0.00165 0.00450 -0.00656 -0.00201 1.55553 A3 1.58549 0.00160 -0.00250 0.00619 0.00362 1.58910 A4 1.96642 -0.00186 -0.00695 -0.01358 -0.02058 1.94584 A5 1.92296 -0.00027 -0.00128 -0.00089 -0.00221 1.92074 A6 1.88193 0.00074 -0.00019 0.00765 0.00728 1.88921 A7 1.92030 -0.00064 -0.00106 -0.00265 -0.00376 1.91654 A8 2.11289 0.00071 0.00919 0.00434 0.01344 2.12633 A9 1.58502 0.00158 -0.00436 0.00636 0.00200 1.58702 A10 1.89039 0.00079 0.00106 0.00720 0.00818 1.89857 A11 1.89449 0.00059 -0.00007 0.00539 0.00517 1.89966 A12 1.94181 -0.00106 -0.00138 -0.00665 -0.00809 1.93372 A13 1.94834 -0.00130 -0.00248 -0.00868 -0.01126 1.93708 A14 2.12484 0.00004 0.00507 -0.00016 0.00475 2.12958 D1 -0.00274 0.00002 -0.00002 0.00103 0.00102 -0.00172 D2 -1.91826 -0.00120 0.00286 -0.00788 -0.00512 -1.92339 D3 1.94734 -0.00007 -0.00245 0.00052 -0.00194 1.94540 D4 0.00281 -0.00003 0.00002 -0.00107 -0.00106 0.00175 D5 1.97059 -0.00046 -0.00288 -0.00472 -0.00767 1.96293 D6 -1.97258 0.00068 0.00438 0.00497 0.00939 -1.96319 D7 0.00281 -0.00003 0.00002 -0.00108 -0.00106 0.00175 D8 1.99561 -0.00131 -0.00838 -0.01205 -0.02047 1.97514 D9 -1.94970 -0.00027 0.00264 -0.00216 0.00050 -1.94920 D10 -0.00274 0.00002 -0.00002 0.00103 0.00102 -0.00172 D11 -1.92331 -0.00133 0.00098 -0.00840 -0.00739 -1.93071 D12 1.92332 0.00114 -0.00259 0.00821 0.00566 1.92898 Item Value Threshold Converged? Maximum Force 0.001859 0.000450 NO RMS Force 0.000982 0.000300 NO Maximum Displacement 0.031341 0.001800 NO RMS Displacement 0.012673 0.001200 NO Predicted change in Energy=-1.257413D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -4.368479 2.278546 0.576389 2 35 0 -4.462729 2.081316 -2.970116 3 13 0 -3.428434 3.615953 -1.275788 4 17 0 -1.347973 3.411752 -1.390230 5 17 0 -4.359253 5.487906 -1.353180 6 17 0 -4.472937 -1.126014 -1.006886 7 17 0 -7.489694 0.949703 -1.039113 8 13 0 -5.408514 0.743081 -1.124867 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.553235 0.000000 3 Al 2.470405 2.509109 0.000000 4 Cl 3.778254 3.737353 2.093589 0.000000 5 Cl 3.744771 3.772273 2.092037 3.657813 0.000000 6 Cl 3.756155 3.760497 4.863080 5.523013 6.623955 7 Cl 3.757346 3.764550 4.864025 6.626138 5.522100 8 Al 2.516664 2.467858 3.492405 4.866232 4.864817 6 7 8 6 Cl 0.000000 7 Cl 3.662029 0.000000 8 Al 2.093498 2.093169 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 35 0 0.001114 0.535675 1.694740 2 35 0 -0.000325 -0.537487 -1.692560 3 13 0 1.744583 0.009212 0.025592 4 17 0 2.762557 -1.754865 0.510229 5 17 0 2.760097 1.753297 -0.525332 6 17 0 -2.760228 -1.743377 0.559129 7 17 0 -2.761969 1.748551 -0.543999 8 13 0 -1.747308 -0.009050 -0.031497 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5228111 0.2975423 0.2921193 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 749.0442245271 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 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= 679 LenP2D= 3976. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.21D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ss2510\Year 3\Inorganic computational Lab\Lewis acid project\Al2Cl4Br2\D2H opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998284 -0.058552 0.000202 0.000825 Ang= -6.71 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) = -2352.40611574 A.U. after 9 cycles NFock= 9 Conv=0.70D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3976. 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 35 -0.000300603 -0.000961893 0.000629610 2 35 -0.000000019 0.000710482 -0.001509223 3 13 -0.000161992 -0.001011273 -0.001381304 4 17 -0.000055200 0.000128317 0.000642649 5 17 -0.000105248 0.000355385 -0.000079085 6 17 -0.000244108 0.000034257 -0.000441952 7 17 0.000076297 -0.000152671 -0.000455290 8 13 0.000790871 0.000897395 0.002594595 ------------------------------------------------------------------- Cartesian Forces: Max 0.002594595 RMS 0.000826207 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001404675 RMS 0.000701321 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 DE= -1.88D-04 DEPred=-1.26D-04 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 5.46D-02 DXNew= 1.1898D+00 1.6383D-01 Trust test= 1.49D+00 RLast= 5.46D-02 DXMaxT set to 7.07D-01 ITU= 1 1 1 0 1 0 Eigenvalues --- 0.00495 0.03031 0.08020 0.09104 0.09843 Eigenvalues --- 0.10308 0.11412 0.11528 0.12761 0.13937 Eigenvalues --- 0.13962 0.16362 0.17011 0.17091 0.17096 Eigenvalues --- 0.17733 0.18104 0.22619 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-6.71006181D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.45541 -1.45541 Iteration 1 RMS(Cart)= 0.02081572 RMS(Int)= 0.00033625 Iteration 2 RMS(Cart)= 0.00032638 RMS(Int)= 0.00018304 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00018304 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.66839 0.00071 0.02926 0.00045 0.02971 4.69810 R2 4.75581 -0.00101 -0.01569 -0.01529 -0.03098 4.72482 R3 4.74153 -0.00028 -0.02667 -0.00047 -0.02714 4.71439 R4 4.66358 0.00101 0.02910 0.00359 0.03270 4.69627 R5 3.95631 -0.00010 -0.00148 0.00085 -0.00063 3.95568 R6 3.95338 0.00037 0.00478 -0.00186 0.00292 3.95630 R7 3.95614 -0.00017 -0.00334 0.00171 -0.00163 3.95451 R8 3.95552 -0.00011 -0.00267 0.00199 -0.00068 3.95484 A1 1.55153 -0.00118 -0.00525 -0.00499 -0.01027 1.54125 A2 1.55553 -0.00140 -0.00292 -0.00879 -0.01174 1.54379 A3 1.58910 0.00125 0.00526 0.00562 0.01091 1.60002 A4 1.94584 -0.00104 -0.02995 0.00001 -0.03009 1.91575 A5 1.92074 -0.00013 -0.00322 0.00071 -0.00258 1.91816 A6 1.88921 0.00074 0.01060 0.00678 0.01750 1.90671 A7 1.91654 -0.00030 -0.00547 -0.00031 -0.00588 1.91066 A8 2.12633 -0.00011 0.01956 -0.00856 0.01068 2.13702 A9 1.58702 0.00134 0.00292 0.00817 0.01111 1.59813 A10 1.89857 0.00054 0.01191 0.00295 0.01479 1.91336 A11 1.89966 0.00043 0.00753 0.00344 0.01089 1.91055 A12 1.93372 -0.00071 -0.01177 -0.00242 -0.01450 1.91922 A13 1.93708 -0.00084 -0.01638 -0.00206 -0.01866 1.91842 A14 2.12958 -0.00023 0.00691 -0.00569 0.00060 2.13019 D1 -0.00172 0.00004 0.00148 0.00130 0.00279 0.00107 D2 -1.92339 -0.00113 -0.00746 -0.00847 -0.01559 -1.93898 D3 1.94540 0.00020 -0.00283 0.00333 0.00039 1.94579 D4 0.00175 -0.00004 -0.00154 -0.00132 -0.00283 -0.00108 D5 1.96293 -0.00021 -0.01116 -0.00038 -0.01165 1.95127 D6 -1.96319 0.00028 0.01366 -0.00274 0.01110 -1.95209 D7 0.00175 -0.00004 -0.00154 -0.00133 -0.00283 -0.00108 D8 1.97514 -0.00057 -0.02979 0.00182 -0.02800 1.94714 D9 -1.94920 -0.00034 0.00073 -0.00426 -0.00337 -1.95257 D10 -0.00172 0.00004 0.00148 0.00130 0.00280 0.00107 D11 -1.93071 -0.00098 -0.01076 -0.00487 -0.01527 -1.94598 D12 1.92898 0.00093 0.00824 0.00809 0.01598 1.94497 Item Value Threshold Converged? Maximum Force 0.001405 0.000450 NO RMS Force 0.000701 0.000300 NO Maximum Displacement 0.055478 0.001800 NO RMS Displacement 0.020930 0.001200 NO Predicted change in Energy=-1.523972D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -4.360011 2.275977 0.587605 2 35 0 -4.473914 2.091122 -2.978887 3 13 0 -3.434313 3.610111 -1.294943 4 17 0 -1.353463 3.392310 -1.360872 5 17 0 -4.370664 5.481102 -1.370640 6 17 0 -4.465101 -1.118547 -1.028447 7 17 0 -7.481157 0.957614 -1.036950 8 13 0 -5.399390 0.752554 -1.100655 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.573095 0.000000 3 Al 2.486125 2.494748 0.000000 4 Cl 3.752611 3.748104 2.093256 0.000000 5 Cl 3.756016 3.753543 2.093583 3.669693 0.000000 6 Cl 3.761045 3.755830 4.847035 5.490048 6.609189 7 Cl 3.757501 3.754926 4.845540 6.601615 5.499860 8 Al 2.500270 2.485161 3.473458 4.837929 4.846683 6 7 8 6 Cl 0.000000 7 Cl 3.661573 0.000000 8 Al 2.092637 2.092812 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 35 0 0.004183 0.055963 1.787637 2 35 0 0.000158 -0.053311 -1.783784 3 13 0 1.737256 -0.000308 0.006034 4 17 0 2.738592 -1.837991 0.050386 5 17 0 2.751475 1.830027 -0.059725 6 17 0 -2.751446 -1.828655 0.055533 7 17 0 -2.748382 1.831287 -0.053674 8 13 0 -1.736179 0.000142 -0.006624 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5190562 0.2993064 0.2934129 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 749.9473377755 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 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= 679 LenP2D= 3982. 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: "\\ic.ac.uk\homes\ss2510\Year 3\Inorganic computational Lab\Lewis acid project\Al2Cl4Br2\D2H opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.990811 -0.135254 -0.000072 0.000787 Ang= -15.55 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) = -2352.40628592 A.U. after 9 cycles NFock= 9 Conv=0.90D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3982. 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 35 -0.000311976 -0.000456959 -0.000393306 2 35 -0.000005139 0.000078608 -0.000126195 3 13 -0.000426305 -0.000605262 -0.000257164 4 17 0.000082436 0.000418208 0.000087281 5 17 0.000359827 0.000011466 0.000065350 6 17 -0.000029006 -0.000188081 -0.000002083 7 17 -0.000165783 -0.000145217 -0.000039867 8 13 0.000495946 0.000887236 0.000665985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000887236 RMS 0.000352576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000758026 RMS 0.000252639 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 DE= -1.70D-04 DEPred=-1.52D-04 R= 1.12D+00 TightC=F SS= 1.41D+00 RLast= 9.07D-02 DXNew= 1.1898D+00 2.7211D-01 Trust test= 1.12D+00 RLast= 9.07D-02 DXMaxT set to 7.07D-01 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00498 0.02767 0.07522 0.08133 0.09671 Eigenvalues --- 0.10247 0.11096 0.11547 0.12333 0.14045 Eigenvalues --- 0.14111 0.16288 0.16957 0.17090 0.17095 Eigenvalues --- 0.17780 0.18550 0.22967 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-7.11424996D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.61107 -1.45547 0.84439 Iteration 1 RMS(Cart)= 0.00412315 RMS(Int)= 0.00006746 Iteration 2 RMS(Cart)= 0.00001463 RMS(Int)= 0.00006587 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006587 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.69810 0.00002 0.00118 0.00207 0.00324 4.70134 R2 4.72482 -0.00076 -0.00983 -0.00494 -0.01477 4.71005 R3 4.71439 -0.00009 -0.00111 -0.00340 -0.00450 4.70989 R4 4.69627 0.00010 0.00309 0.00182 0.00492 4.70119 R5 3.95568 0.00004 0.00047 -0.00025 0.00022 3.95590 R6 3.95630 -0.00015 -0.00099 0.00076 -0.00022 3.95607 R7 3.95451 0.00016 0.00094 0.00025 0.00120 3.95571 R8 3.95484 0.00015 0.00113 0.00002 0.00116 3.95600 A1 1.54125 -0.00008 -0.00323 0.00120 -0.00204 1.53921 A2 1.54379 -0.00023 -0.00548 0.00093 -0.00451 1.53928 A3 1.60002 0.00009 0.00361 -0.00126 0.00233 1.60235 A4 1.91575 0.00013 -0.00102 -0.00033 -0.00135 1.91440 A5 1.91816 0.00003 0.00030 -0.00065 -0.00033 1.91783 A6 1.90671 0.00043 0.00455 0.00198 0.00652 1.91323 A7 1.91066 0.00027 -0.00042 0.00201 0.00163 1.91229 A8 2.13702 -0.00071 -0.00482 -0.00158 -0.00627 2.13075 A9 1.59813 0.00022 0.00509 -0.00087 0.00422 1.60235 A10 1.91336 0.00005 0.00213 -0.00034 0.00183 1.91519 A11 1.91055 0.00013 0.00229 0.00063 0.00298 1.91353 A12 1.91922 0.00000 -0.00203 0.00013 -0.00183 1.91739 A13 1.91842 -0.00001 -0.00190 0.00013 -0.00173 1.91669 A14 2.13019 -0.00025 -0.00364 0.00007 -0.00334 2.12685 D1 0.00107 0.00002 0.00085 -0.00112 -0.00027 0.00080 D2 -1.93898 -0.00051 -0.00520 -0.00270 -0.00798 -1.94696 D3 1.94579 0.00034 0.00188 0.00043 0.00236 1.94815 D4 -0.00108 -0.00002 -0.00083 0.00113 0.00028 -0.00080 D5 1.95127 0.00007 -0.00065 0.00086 0.00030 1.95158 D6 -1.95209 -0.00012 -0.00114 0.00122 -0.00004 -1.95213 D7 -0.00108 -0.00002 -0.00084 0.00113 0.00028 -0.00080 D8 1.94714 0.00023 0.00017 0.00062 0.00087 1.94801 D9 -1.95257 -0.00013 -0.00249 0.00198 -0.00057 -1.95314 D10 0.00107 0.00002 0.00085 -0.00112 -0.00028 0.00080 D11 -1.94598 -0.00012 -0.00309 -0.00043 -0.00362 -1.94960 D12 1.94497 0.00025 0.00499 -0.00077 0.00432 1.94928 Item Value Threshold Converged? Maximum Force 0.000758 0.000450 NO RMS Force 0.000253 0.000300 YES Maximum Displacement 0.009996 0.001800 NO RMS Displacement 0.004125 0.001200 NO Predicted change in Energy=-1.147450D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -4.359750 2.272531 0.587334 2 35 0 -4.475419 2.090680 -2.982825 3 13 0 -3.435910 3.605885 -1.298942 4 17 0 -1.353720 3.397600 -1.356510 5 17 0 -4.368451 5.478794 -1.370850 6 17 0 -4.466723 -1.117490 -1.029294 7 17 0 -7.480412 0.958060 -1.036044 8 13 0 -5.397627 0.756186 -1.096659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.576658 0.000000 3 Al 2.487840 2.492366 0.000000 4 Cl 3.752403 3.754723 2.093374 0.000000 5 Cl 3.756951 3.753562 2.093464 3.663357 0.000000 6 Cl 3.757282 3.756157 4.842061 5.493988 6.605852 7 Cl 3.755226 3.755366 4.841290 6.602304 5.498494 8 Al 2.492453 2.487763 3.465550 4.837125 4.841220 6 7 8 6 Cl 0.000000 7 Cl 3.659272 0.000000 8 Al 2.093270 2.093424 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 35 0 0.001417 -0.063734 1.787426 2 35 0 0.000054 0.065319 -1.786903 3 13 0 1.733505 -0.000445 0.002709 4 17 0 2.744084 -1.832500 -0.064540 5 17 0 2.750081 1.828678 0.061648 6 17 0 -2.749902 -1.827988 -0.065902 7 17 0 -2.748410 1.828853 0.067460 8 13 0 -1.732041 0.000045 -0.002372 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5191113 0.2995462 0.2932843 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 750.1731640615 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 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= 679 LenP2D= 3982. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.00D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ss2510\Year 3\Inorganic computational Lab\Lewis acid project\Al2Cl4Br2\D2H opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999455 -0.033003 0.000206 -0.000321 Ang= -3.78 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) = -2352.40630548 A.U. after 8 cycles NFock= 8 Conv=0.35D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3982. 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 35 -0.000108853 -0.000118701 -0.000215911 2 35 0.000075079 0.000066366 0.000210514 3 13 -0.000148079 -0.000222843 -0.000205102 4 17 0.000024126 0.000185448 -0.000010748 5 17 0.000163183 0.000021476 0.000068655 6 17 -0.000015910 -0.000046341 -0.000013036 7 17 -0.000022029 -0.000064924 -0.000011341 8 13 0.000032483 0.000179518 0.000176968 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222843 RMS 0.000125741 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000325600 RMS 0.000116496 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 DE= -1.96D-05 DEPred=-1.15D-05 R= 1.70D+00 TightC=F SS= 1.41D+00 RLast= 2.33D-02 DXNew= 1.1898D+00 6.9866D-02 Trust test= 1.70D+00 RLast= 2.33D-02 DXMaxT set to 7.07D-01 ITU= 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00498 0.02520 0.05770 0.08281 0.09558 Eigenvalues --- 0.10203 0.10876 0.11455 0.12129 0.14145 Eigenvalues --- 0.14166 0.16262 0.16918 0.17079 0.17091 Eigenvalues --- 0.17598 0.18359 0.23630 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-1.44426015D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.89597 -1.27656 0.83614 -0.45556 Iteration 1 RMS(Cart)= 0.00265437 RMS(Int)= 0.00003017 Iteration 2 RMS(Cart)= 0.00000479 RMS(Int)= 0.00002983 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002983 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70134 0.00002 0.00076 0.00035 0.00111 4.70244 R2 4.71005 -0.00021 -0.00636 0.00046 -0.00590 4.70416 R3 4.70989 -0.00015 -0.00205 -0.00181 -0.00386 4.70603 R4 4.70119 0.00000 0.00107 0.00016 0.00123 4.70242 R5 3.95590 0.00001 -0.00002 -0.00015 -0.00017 3.95573 R6 3.95607 -0.00006 0.00018 -0.00059 -0.00040 3.95567 R7 3.95571 0.00003 0.00065 -0.00043 0.00021 3.95592 R8 3.95600 0.00002 0.00046 -0.00047 -0.00001 3.95598 A1 1.53921 0.00016 0.00044 0.00019 0.00063 1.53984 A2 1.53928 0.00015 -0.00049 0.00069 0.00019 1.53946 A3 1.60235 -0.00016 -0.00042 -0.00021 -0.00062 1.60173 A4 1.91440 0.00015 0.00087 0.00028 0.00115 1.91555 A5 1.91783 0.00001 -0.00033 -0.00031 -0.00065 1.91718 A6 1.91323 0.00016 0.00250 0.00049 0.00298 1.91621 A7 1.91229 0.00021 0.00199 0.00095 0.00292 1.91521 A8 2.13075 -0.00033 -0.00356 -0.00096 -0.00459 2.12616 A9 1.60235 -0.00014 0.00046 -0.00067 -0.00020 1.60215 A10 1.91519 0.00005 -0.00026 0.00090 0.00062 1.91581 A11 1.91353 0.00011 0.00088 0.00091 0.00176 1.91528 A12 1.91739 0.00002 0.00019 -0.00065 -0.00048 1.91691 A13 1.91669 0.00005 0.00042 -0.00030 0.00011 1.91681 A14 2.12685 -0.00010 -0.00106 -0.00027 -0.00143 2.12542 D1 0.00080 0.00000 -0.00085 0.00015 -0.00069 0.00010 D2 -1.94696 -0.00014 -0.00355 -0.00034 -0.00386 -1.95082 D3 1.94815 0.00017 0.00108 0.00104 0.00209 1.95024 D4 -0.00080 0.00000 0.00084 -0.00015 0.00070 -0.00010 D5 1.95158 -0.00002 0.00121 -0.00096 0.00020 1.95178 D6 -1.95213 -0.00001 0.00001 0.00027 0.00034 -1.95179 D7 -0.00080 0.00000 0.00085 -0.00015 0.00070 -0.00010 D8 1.94801 0.00013 0.00211 0.00014 0.00221 1.95023 D9 -1.95314 0.00001 0.00100 0.00009 0.00112 -1.95202 D10 0.00080 0.00000 -0.00085 0.00015 -0.00069 0.00010 D11 -1.94960 -0.00001 -0.00080 -0.00043 -0.00119 -1.95079 D12 1.94928 0.00007 0.00036 0.00081 0.00114 1.95042 Item Value Threshold Converged? Maximum Force 0.000326 0.000450 YES RMS Force 0.000116 0.000300 YES Maximum Displacement 0.010405 0.001800 NO RMS Displacement 0.002654 0.001200 NO Predicted change in Energy=-2.271780D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -4.360052 2.270994 0.585546 2 35 0 -4.474807 2.089528 -2.982535 3 13 0 -3.435996 3.604657 -1.301178 4 17 0 -1.353177 3.403106 -1.356631 5 17 0 -4.365643 5.478921 -1.368937 6 17 0 -4.468949 -1.118291 -1.028397 7 17 0 -7.481171 0.956984 -1.036482 8 13 0 -5.398218 0.756344 -1.095175 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.574535 0.000000 3 Al 2.488426 2.490322 0.000000 4 Cl 3.754335 3.756810 2.093283 0.000000 5 Cl 3.756439 3.755476 2.093251 3.658430 0.000000 6 Cl 3.755519 3.756168 4.842276 5.500800 6.606803 7 Cl 3.754860 3.756063 4.841867 6.605930 5.501359 8 Al 2.489332 2.488413 3.464915 4.841081 4.841889 6 7 8 6 Cl 0.000000 7 Cl 3.657910 0.000000 8 Al 2.093384 2.093417 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 35 0 0.000080 -0.043110 1.786327 2 35 0 -0.000186 0.043344 -1.787162 3 13 0 1.732765 -0.000067 0.000769 4 17 0 2.749875 -1.829129 -0.042276 5 17 0 2.751079 1.828316 0.042596 6 17 0 -2.750925 -1.828231 -0.043764 7 17 0 -2.750280 1.828595 0.045288 8 13 0 -1.732150 0.000025 -0.000931 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5198611 0.2993690 0.2930801 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 750.1797879233 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 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= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.01D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ss2510\Year 3\Inorganic computational Lab\Lewis acid project\Al2Cl4Br2\D2H opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 0.005894 0.000090 -0.000212 Ang= 0.68 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) = -2352.40630826 A.U. after 7 cycles NFock= 7 Conv=0.69D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. 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 35 -0.000010907 0.000010408 0.000009352 2 35 0.000052909 0.000049753 0.000067490 3 13 -0.000015342 -0.000050816 -0.000078684 4 17 0.000055041 0.000028736 -0.000028318 5 17 0.000000374 0.000061769 0.000018020 6 17 0.000002928 -0.000032440 -0.000021505 7 17 -0.000029544 -0.000017253 -0.000017244 8 13 -0.000055458 -0.000050157 0.000050889 ------------------------------------------------------------------- Cartesian Forces: Max 0.000078684 RMS 0.000040375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000106952 RMS 0.000048653 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 DE= -2.78D-06 DEPred=-2.27D-06 R= 1.22D+00 TightC=F SS= 1.41D+00 RLast= 1.14D-02 DXNew= 1.1898D+00 3.4172D-02 Trust test= 1.22D+00 RLast= 1.14D-02 DXMaxT set to 7.07D-01 ITU= 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00497 0.02443 0.05349 0.08233 0.09175 Eigenvalues --- 0.10035 0.10412 0.11273 0.11623 0.14160 Eigenvalues --- 0.14387 0.16063 0.16689 0.17076 0.17093 Eigenvalues --- 0.17441 0.18327 0.21204 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.24122540D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.42134 -0.53801 0.10438 0.05298 -0.04069 Iteration 1 RMS(Cart)= 0.00114697 RMS(Int)= 0.00000585 Iteration 2 RMS(Cart)= 0.00000048 RMS(Int)= 0.00000583 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70244 0.00006 0.00054 0.00061 0.00115 4.70359 R2 4.70416 0.00005 -0.00082 0.00049 -0.00033 4.70382 R3 4.70603 -0.00006 -0.00151 -0.00007 -0.00158 4.70445 R4 4.70242 0.00004 0.00036 0.00056 0.00091 4.70333 R5 3.95573 0.00005 -0.00013 0.00046 0.00033 3.95606 R6 3.95567 0.00005 -0.00005 0.00032 0.00027 3.95595 R7 3.95592 0.00003 -0.00012 0.00033 0.00021 3.95613 R8 3.95598 0.00003 -0.00021 0.00036 0.00015 3.95613 A1 1.53984 0.00008 0.00048 0.00003 0.00052 1.54036 A2 1.53946 0.00011 0.00067 0.00016 0.00082 1.54029 A3 1.60173 -0.00008 -0.00052 -0.00004 -0.00056 1.60117 A4 1.91555 0.00007 0.00017 0.00048 0.00066 1.91621 A5 1.91718 0.00000 -0.00029 0.00000 -0.00030 1.91689 A6 1.91621 0.00001 0.00058 -0.00005 0.00053 1.91674 A7 1.91521 0.00006 0.00096 0.00005 0.00101 1.91622 A8 2.12616 -0.00006 -0.00079 -0.00035 -0.00114 2.12501 A9 1.60215 -0.00010 -0.00063 -0.00015 -0.00078 1.60137 A10 1.91581 0.00005 0.00020 0.00027 0.00047 1.91628 A11 1.91528 0.00007 0.00047 0.00038 0.00084 1.91613 A12 1.91691 0.00000 -0.00014 -0.00014 -0.00029 1.91662 A13 1.91681 0.00000 0.00002 -0.00011 -0.00009 1.91672 A14 2.12542 -0.00003 -0.00003 -0.00023 -0.00028 2.12514 D1 0.00010 0.00000 -0.00025 0.00004 -0.00022 -0.00011 D2 -1.95082 0.00001 -0.00071 0.00002 -0.00068 -1.95150 D3 1.95024 0.00003 0.00052 0.00007 0.00059 1.95083 D4 -0.00010 0.00000 0.00025 -0.00004 0.00022 0.00011 D5 1.95178 -0.00004 -0.00012 -0.00020 -0.00032 1.95146 D6 -1.95179 0.00003 0.00039 0.00007 0.00047 -1.95131 D7 -0.00010 0.00000 0.00025 -0.00004 0.00022 0.00011 D8 1.95023 0.00004 0.00034 0.00046 0.00079 1.95102 D9 -1.95202 0.00002 0.00060 -0.00003 0.00058 -1.95144 D10 0.00010 0.00000 -0.00025 0.00004 -0.00022 -0.00011 D11 -1.95079 -0.00001 -0.00019 -0.00018 -0.00036 -1.95115 D12 1.95042 0.00003 0.00001 0.00036 0.00037 1.95079 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.003460 0.001800 NO RMS Displacement 0.001147 0.001200 YES Predicted change in Energy=-3.266875D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -4.360159 2.270870 0.585322 2 35 0 -4.474311 2.089283 -2.981640 3 13 0 -3.435673 3.604824 -1.301787 4 17 0 -1.352524 3.404937 -1.357457 5 17 0 -4.364720 5.479591 -1.368328 6 17 0 -4.469859 -1.119156 -1.028282 7 17 0 -7.481933 0.956125 -1.037199 8 13 0 -5.398833 0.755770 -1.094419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.573404 0.000000 3 Al 2.489034 2.489485 0.000000 4 Cl 3.755844 3.756923 2.093458 0.000000 5 Cl 3.756682 3.756192 2.093396 3.657545 0.000000 6 Cl 3.756065 3.756289 4.843587 5.503958 6.608339 7 Cl 3.755875 3.756419 4.843328 6.608245 5.503491 8 Al 2.489156 2.488895 3.466137 4.843541 4.843439 6 7 8 6 Cl 0.000000 7 Cl 3.657794 0.000000 8 Al 2.093493 2.093495 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 35 0 -0.000103 -0.018436 1.786449 2 35 0 -0.000125 0.018239 -1.786767 3 13 0 1.733122 0.000048 0.000146 4 17 0 2.752022 -1.828636 -0.017811 5 17 0 2.751896 1.828733 0.018078 6 17 0 -2.751936 -1.828676 -0.018675 7 17 0 -2.751595 1.828922 0.019203 8 13 0 -1.733014 0.000033 -0.000328 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201004 0.2991909 0.2929422 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 750.0756484870 Hartrees. Warning! Br atom 1 may be hypervalent but has no d functions. Warning! Br atom 2 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= 679 LenP2D= 3980. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.02D-03 NBF= 124 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 124 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\ss2510\Year 3\Inorganic computational Lab\Lewis acid project\Al2Cl4Br2\D2H opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 0.006903 0.000020 -0.000062 Ang= 0.79 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) = -2352.40630807 A.U. after 6 cycles NFock= 6 Conv=0.88D-08 -V/T= 2.0097 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 679 LenP2D= 3980. 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 35 0.000001308 0.000015663 0.000017383 2 35 0.000019576 0.000019034 -0.000006026 3 13 0.000027986 0.000007079 -0.000011901 4 17 -0.000003650 -0.000001234 -0.000013852 5 17 -0.000008610 0.000012151 0.000006514 6 17 -0.000009676 0.000007161 -0.000009845 7 17 0.000010000 -0.000006942 -0.000008808 8 13 -0.000036934 -0.000052911 0.000026535 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052911 RMS 0.000018385 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032713 RMS 0.000016180 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 DE= 1.92D-07 DEPred=-3.27D-07 R=-5.89D-01 Trust test=-5.89D-01 RLast= 3.69D-03 DXMaxT set to 3.54D-01 ITU= -1 1 1 1 1 1 1 0 1 0 Eigenvalues --- 0.00498 0.02368 0.05421 0.06992 0.08242 Eigenvalues --- 0.09615 0.10474 0.11215 0.11573 0.13216 Eigenvalues --- 0.14151 0.16127 0.16734 0.17078 0.17089 Eigenvalues --- 0.17950 0.18500 0.18892 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.96354628D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.35086 -0.36053 -0.02833 0.04436 -0.00637 Iteration 1 RMS(Cart)= 0.00041182 RMS(Int)= 0.00000106 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000106 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.70359 0.00002 0.00046 0.00004 0.00049 4.70409 R2 4.70382 0.00003 0.00030 0.00008 0.00038 4.70421 R3 4.70445 -0.00001 -0.00052 0.00019 -0.00033 4.70411 R4 4.70333 0.00003 0.00033 0.00024 0.00057 4.70390 R5 3.95606 0.00000 0.00010 -0.00011 -0.00001 3.95605 R6 3.95595 0.00001 0.00013 -0.00004 0.00009 3.95603 R7 3.95613 -0.00001 0.00001 -0.00010 -0.00009 3.95604 R8 3.95613 -0.00001 0.00000 -0.00010 -0.00009 3.95604 A1 1.54036 0.00002 0.00019 0.00003 0.00022 1.54058 A2 1.54029 0.00003 0.00038 -0.00003 0.00035 1.54063 A3 1.60117 -0.00002 -0.00021 0.00001 -0.00020 1.60098 A4 1.91621 0.00002 0.00008 0.00014 0.00022 1.91642 A5 1.91689 -0.00001 -0.00010 -0.00006 -0.00016 1.91672 A6 1.91674 -0.00001 0.00002 -0.00007 -0.00005 1.91669 A7 1.91622 0.00001 0.00023 0.00005 0.00027 1.91649 A8 2.12501 0.00000 -0.00005 -0.00005 -0.00010 2.12492 A9 1.60137 -0.00003 -0.00036 -0.00001 -0.00037 1.60100 A10 1.91628 0.00002 0.00018 0.00004 0.00022 1.91650 A11 1.91613 0.00002 0.00024 0.00007 0.00031 1.91644 A12 1.91662 0.00000 -0.00012 0.00001 -0.00011 1.91651 A13 1.91672 -0.00001 -0.00009 -0.00002 -0.00010 1.91661 A14 2.12514 -0.00001 0.00005 -0.00008 -0.00003 2.12511 D1 -0.00011 0.00000 -0.00004 0.00004 0.00000 -0.00011 D2 -1.95150 0.00002 0.00000 0.00009 0.00010 -1.95140 D3 1.95083 0.00000 0.00010 0.00009 0.00019 1.95102 D4 0.00011 0.00000 0.00004 -0.00004 0.00000 0.00011 D5 1.95146 -0.00001 -0.00020 -0.00003 -0.00023 1.95123 D6 -1.95131 0.00001 0.00024 -0.00003 0.00020 -1.95111 D7 0.00011 0.00000 0.00004 -0.00004 0.00000 0.00011 D8 1.95102 0.00001 0.00005 0.00010 0.00014 1.95116 D9 -1.95144 0.00001 0.00019 0.00001 0.00021 -1.95123 D10 -0.00011 0.00000 -0.00004 0.00004 0.00000 -0.00011 D11 -1.95115 -0.00001 -0.00007 0.00000 -0.00007 -1.95122 D12 1.95079 0.00001 0.00005 0.00012 0.00017 1.95095 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.000831 0.001800 YES RMS Displacement 0.000412 0.001200 YES Predicted change in Energy=-5.127119D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.489 -DE/DX = 0.0 ! ! R2 R(1,8) 2.4892 -DE/DX = 0.0 ! ! R3 R(2,3) 2.4895 -DE/DX = 0.0 ! ! R4 R(2,8) 2.4889 -DE/DX = 0.0 ! ! R5 R(3,4) 2.0935 -DE/DX = 0.0 ! ! R6 R(3,5) 2.0934 -DE/DX = 0.0 ! ! R7 R(6,8) 2.0935 -DE/DX = 0.0 ! ! R8 R(7,8) 2.0935 -DE/DX = 0.0 ! ! A1 A(3,1,8) 88.2561 -DE/DX = 0.0 ! ! A2 A(3,2,8) 88.2519 -DE/DX = 0.0 ! ! A3 A(1,3,2) 91.7404 -DE/DX = 0.0 ! ! A4 A(1,3,4) 109.7906 -DE/DX = 0.0 ! ! A5 A(1,3,5) 109.8295 -DE/DX = 0.0 ! ! A6 A(2,3,4) 109.8211 -DE/DX = 0.0 ! ! A7 A(2,3,5) 109.7911 -DE/DX = 0.0 ! ! A8 A(4,3,5) 121.7543 -DE/DX = 0.0 ! ! A9 A(1,8,2) 91.7516 -DE/DX = 0.0 ! ! A10 A(1,8,6) 109.7946 -DE/DX = 0.0 ! ! A11 A(1,8,7) 109.7861 -DE/DX = 0.0 ! ! A12 A(2,8,6) 109.8141 -DE/DX = 0.0 ! ! A13 A(2,8,7) 109.8198 -DE/DX = 0.0 ! ! A14 A(6,8,7) 121.7617 -DE/DX = 0.0 ! ! D1 D(8,1,3,2) -0.0064 -DE/DX = 0.0 ! ! D2 D(8,1,3,4) -111.8127 -DE/DX = 0.0 ! ! D3 D(8,1,3,5) 111.7744 -DE/DX = 0.0 ! ! D4 D(3,1,8,2) 0.0064 -DE/DX = 0.0 ! ! D5 D(3,1,8,6) 111.8103 -DE/DX = 0.0 ! ! D6 D(3,1,8,7) -111.802 -DE/DX = 0.0 ! ! D7 D(8,2,3,1) 0.0064 -DE/DX = 0.0 ! ! D8 D(8,2,3,4) 111.7853 -DE/DX = 0.0 ! ! D9 D(8,2,3,5) -111.809 -DE/DX = 0.0 ! ! D10 D(3,2,8,1) -0.0064 -DE/DX = 0.0 ! ! D11 D(3,2,8,6) -111.7927 -DE/DX = 0.0 ! ! D12 D(3,2,8,7) 111.7717 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 -4.360159 2.270870 0.585322 2 35 0 -4.474311 2.089283 -2.981640 3 13 0 -3.435673 3.604824 -1.301787 4 17 0 -1.352524 3.404937 -1.357457 5 17 0 -4.364720 5.479591 -1.368328 6 17 0 -4.469859 -1.119156 -1.028282 7 17 0 -7.481933 0.956125 -1.037199 8 13 0 -5.398833 0.755770 -1.094419 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 3.573404 0.000000 3 Al 2.489034 2.489485 0.000000 4 Cl 3.755844 3.756923 2.093458 0.000000 5 Cl 3.756682 3.756192 2.093396 3.657545 0.000000 6 Cl 3.756065 3.756289 4.843587 5.503958 6.608339 7 Cl 3.755875 3.756419 4.843328 6.608245 5.503491 8 Al 2.489156 2.488895 3.466137 4.843541 4.843439 6 7 8 6 Cl 0.000000 7 Cl 3.657794 0.000000 8 Al 2.093493 2.093495 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 35 0 -0.000103 -0.018436 1.786449 2 35 0 -0.000125 0.018239 -1.786767 3 13 0 1.733122 0.000048 0.000146 4 17 0 2.752022 -1.828636 -0.017811 5 17 0 2.751896 1.828733 0.018078 6 17 0 -2.751936 -1.828676 -0.018675 7 17 0 -2.751595 1.828922 0.019203 8 13 0 -1.733014 0.000033 -0.000328 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5201004 0.2991909 0.2929422 ********************************************************************** 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 -- -101.53735-101.53734-101.53732-101.53732 -56.15905 Alpha occ. eigenvalues -- -56.15903 -9.47114 -9.47112 -9.47108 -9.47108 Alpha occ. eigenvalues -- -7.23078 -7.23075 -7.23075 -7.23073 -7.22607 Alpha occ. eigenvalues -- -7.22604 -7.22604 -7.22602 -7.22588 -7.22586 Alpha occ. eigenvalues -- -7.22585 -7.22583 -4.24815 -4.24813 -2.80225 Alpha occ. eigenvalues -- -2.80223 -2.80143 -2.80140 -2.79925 -2.79923 Alpha occ. eigenvalues -- -0.85446 -0.84201 -0.83147 -0.83134 -0.83026 Alpha occ. eigenvalues -- -0.82363 -0.49395 -0.48454 -0.43061 -0.42575 Alpha occ. eigenvalues -- -0.41813 -0.40559 -0.40315 -0.38056 -0.37064 Alpha occ. eigenvalues -- -0.36917 -0.35834 -0.35662 -0.35471 -0.34942 Alpha occ. eigenvalues -- -0.34689 -0.34239 -0.33788 -0.33500 Alpha virt. eigenvalues -- -0.06863 -0.06243 -0.03014 0.01475 0.01662 Alpha virt. eigenvalues -- 0.02761 0.02920 0.04718 0.08946 0.11970 Alpha virt. eigenvalues -- 0.13536 0.14952 0.16250 0.17929 0.18188 Alpha virt. eigenvalues -- 0.21439 0.32010 0.32840 0.32973 0.33800 Alpha virt. eigenvalues -- 0.34031 0.34117 0.34780 0.41255 0.43197 Alpha virt. eigenvalues -- 0.43427 0.43573 0.45075 0.45511 0.46126 Alpha virt. eigenvalues -- 0.48469 0.50128 0.50691 0.53932 0.55144 Alpha virt. eigenvalues -- 0.55992 0.57301 0.59709 0.60594 0.61069 Alpha virt. eigenvalues -- 0.61897 0.62561 0.62890 0.64006 0.67435 Alpha virt. eigenvalues -- 0.68144 0.68427 0.79571 0.84947 0.85003 Alpha virt. eigenvalues -- 0.85080 0.85221 0.85304 0.85406 0.85561 Alpha virt. eigenvalues -- 0.86537 0.89333 0.90280 0.91714 0.92674 Alpha virt. eigenvalues -- 0.94964 0.95381 0.98986 1.01984 1.20468 Alpha virt. eigenvalues -- 1.21262 1.27166 1.27697 19.05664 19.81336 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Br 6.815561 -0.047297 0.213439 -0.017848 -0.017810 -0.017836 2 Br -0.047297 6.815602 0.213277 -0.017801 -0.017833 -0.017827 3 Al 0.213439 0.213277 11.303627 0.412337 0.412355 -0.004223 4 Cl -0.017848 -0.017801 0.412337 16.828100 -0.017304 0.000048 5 Cl -0.017810 -0.017833 0.412355 -0.017304 16.828028 -0.000001 6 Cl -0.017836 -0.017827 -0.004223 0.000048 -0.000001 16.828163 7 Cl -0.017845 -0.017822 -0.004224 -0.000001 0.000048 -0.017294 8 Al 0.213336 0.213462 -0.036975 -0.004224 -0.004224 0.412329 7 8 1 Br -0.017845 0.213336 2 Br -0.017822 0.213462 3 Al -0.004224 -0.036975 4 Cl -0.000001 -0.004224 5 Cl 0.000048 -0.004224 6 Cl -0.017294 0.412329 7 Cl 16.828174 0.412326 8 Al 0.412326 11.303611 Mulliken charges: 1 1 Br -0.123700 2 Br -0.123762 3 Al 0.490387 4 Cl -0.183307 5 Cl -0.183258 6 Cl -0.183357 7 Cl -0.183361 8 Al 0.490358 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br -0.123700 2 Br -0.123762 3 Al 0.490387 4 Cl -0.183307 5 Cl -0.183258 6 Cl -0.183357 7 Cl -0.183361 8 Al 0.490358 Electronic spatial extent (au): = 3337.9276 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0015 Y= 0.0002 Z= -0.0013 Tot= 0.0021 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.7078 YY= -114.1691 ZZ= -104.1814 XY= 0.0012 XZ= 0.0028 YZ= -0.1006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.3550 YY= -2.8163 ZZ= 7.1713 XY= 0.0012 XZ= 0.0028 YZ= -0.1006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0023 YYY= -0.0069 ZZZ= -0.0086 XYY= 0.0052 XXY= 0.0012 XXZ= -0.0100 XZZ= -0.0003 YZZ= -0.0021 YYZ= -0.0020 XYZ= 0.0066 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2990.3752 YYYY= -1154.9871 ZZZZ= -708.6193 XXXY= 0.0098 XXXZ= 0.0109 YYYX= 0.0065 YYYZ= -1.9916 ZZZX= -0.0011 ZZZY= -2.4107 XXYY= -710.0422 XXZZ= -580.2046 YYZZ= -317.4797 XXYZ= -1.2959 YYXZ= -0.0070 ZZXY= 0.0009 N-N= 7.500756484870D+02 E-N=-7.084826882889D+03 KE= 2.329846617001D+03 1|1| IMPERIAL COLLEGE-CHWS-LAP69|FOpt|RB3LYP|Gen|Al2Br2Cl4|SS2510|18-N ov-2013|0||# opt b3lyp/gen geom=connectivity pseudo=read gfinput||D2h br2 bridge||0,1|Br,-4.3601593973,2.2708697138,0.5853217413|Br,-4.47431 0998,2.0892827041,-2.9816398328|Al,-3.4356733883,3.6048241604,-1.30178 74638|Cl,-1.3525241351,3.404937262,-1.3574566829|Cl,-4.3647202391,5.47 95913192,-1.3683280502|Cl,-4.4698590862,-1.1191557811,-1.0282822013|Cl ,-7.4819326683,0.956124707,-1.0371988646|Al,-5.3988325478,0.7557700145 ,-1.0944186657||Version=EM64W-G09RevD.01|State=1-A|HF=-2352.4063081|RM SD=8.764e-009|RMSF=1.839e-005|Dipole=0.000265,0.0005111,-0.0005665|Qua drupole=-2.4546155,-2.8467355,5.3013511,-0.520414,0.2756752,0.4355421| PG=C01 [X(Al2Br2Cl4)]||@ THEREFORE SHALL EVIL COME UPON THEE... THOU SHALT NOT KNOW FROM WHENCE IT RISETH... AND MISCHIEF SHALL FALL UPON THEE... THOU SHALT NOT BE ABLE TO PUT IT OFF... AND DESOLATION SHALL COME UPON THEE SUDDENLY... WHICH THOU SHALT NOT KNOW... ISAIAH 47.11 Job cpu time: 0 days 0 hours 4 minutes 12.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 18 14:10:06 2013.