Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 500. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 17-Oct-2014 ****************************************** %chk=H:\Year 3\3rdYearLab\project\ns_isomer2_opt.chk Default route: MaxDisk=10GB ----------------------------------------------------- # opt b3lyp/gen geom=connectivity gfinput pseudo=read ----------------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- Isomer 2 Optimisation --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Br 3.39912 -0.83172 0. Br -3.39912 0.83172 0. Cl 1.83823 2.75065 0. Cl -1.83823 -2.75065 0. Cl 0. 0. 1.63443 Cl 0. 0. -1.63443 Al 1.58025 0.63241 0. Al -1.58025 -0.63241 0. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 2.3349 estimate D2E/DX2 ! ! R2 R(2,8) 2.3349 estimate D2E/DX2 ! ! R3 R(3,7) 2.1339 estimate D2E/DX2 ! ! R4 R(4,8) 2.1339 estimate D2E/DX2 ! ! R5 R(5,7) 2.3598 estimate D2E/DX2 ! ! R6 R(5,8) 2.3598 estimate D2E/DX2 ! ! R7 R(6,7) 2.3598 estimate D2E/DX2 ! ! R8 R(6,8) 2.3598 estimate D2E/DX2 ! ! A1 A(7,5,8) 92.3237 estimate D2E/DX2 ! ! A2 A(7,6,8) 92.3237 estimate D2E/DX2 ! ! A3 A(1,7,3) 121.8891 estimate D2E/DX2 ! ! A4 A(1,7,5) 110.7082 estimate D2E/DX2 ! ! A5 A(1,7,6) 110.7082 estimate D2E/DX2 ! ! A6 A(3,7,5) 110.3032 estimate D2E/DX2 ! ! A7 A(3,7,6) 110.3032 estimate D2E/DX2 ! ! A8 A(5,7,6) 87.6763 estimate D2E/DX2 ! ! A9 A(2,8,4) 121.8891 estimate D2E/DX2 ! ! A10 A(2,8,5) 110.7082 estimate D2E/DX2 ! ! A11 A(2,8,6) 110.7082 estimate D2E/DX2 ! ! A12 A(4,8,5) 110.3032 estimate D2E/DX2 ! ! A13 A(4,8,6) 110.3032 estimate D2E/DX2 ! ! A14 A(5,8,6) 87.6763 estimate D2E/DX2 ! ! D1 D(8,5,7,1) -111.2848 estimate D2E/DX2 ! ! D2 D(8,5,7,3) 110.8098 estimate D2E/DX2 ! ! D3 D(8,5,7,6) 0.0 estimate D2E/DX2 ! ! D4 D(7,5,8,2) -111.2848 estimate D2E/DX2 ! ! D5 D(7,5,8,4) 110.8098 estimate D2E/DX2 ! ! D6 D(7,5,8,6) 0.0 estimate D2E/DX2 ! ! D7 D(8,6,7,1) 111.2848 estimate D2E/DX2 ! ! D8 D(8,6,7,3) -110.8098 estimate D2E/DX2 ! ! D9 D(8,6,7,5) 0.0 estimate D2E/DX2 ! ! D10 D(7,6,8,2) 111.2848 estimate D2E/DX2 ! ! D11 D(7,6,8,4) -110.8098 estimate D2E/DX2 ! ! D12 D(7,6,8,5) 0.0 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 3.399122 -0.831719 0.000000 2 35 0 -3.399122 0.831719 0.000000 3 17 0 1.838227 2.750647 0.000000 4 17 0 -1.838227 -2.750647 0.000000 5 17 0 0.000000 0.000000 1.634430 6 17 0 0.000000 0.000000 -1.634430 7 13 0 1.580252 0.632405 0.000000 8 13 0 -1.580252 -0.632405 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 6.998796 0.000000 3 Cl 3.907651 5.577823 0.000000 4 Cl 5.577823 3.907651 6.616687 0.000000 5 Cl 3.862272 3.862272 3.690054 3.690054 0.000000 6 Cl 3.862272 3.862272 3.690054 3.690054 3.268860 7 Al 2.334940 4.983361 2.133892 4.809474 2.359766 8 Al 4.983361 2.334940 4.809474 2.133892 2.359766 6 7 8 6 Cl 0.000000 7 Al 2.359766 0.000000 8 Al 2.359766 3.404193 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 3.499398 0.000000 2 35 0 0.000000 -3.499398 0.000000 3 17 0 -3.108727 1.131793 0.000000 4 17 0 3.108727 -1.131793 0.000000 5 17 0 0.000000 0.000000 1.634430 6 17 0 0.000000 0.000000 -1.634430 7 13 0 -0.989870 1.384663 0.000000 8 13 0 0.989870 -1.384663 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5975341 0.2121183 0.1770371 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 17 No pseudopotential on this center. 4 17 No pseudopotential on this center. 5 17 No pseudopotential on this center. 6 17 No pseudopotential on this center. 7 13 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 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 4 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 5 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 6 0 S 6 1.00 0.000000000000 0.2518010000D+05 0.1832959848D-02 0.3780350000D+04 0.1403419883D-01 0.8604740000D+03 0.6909739426D-01 0.2421450000D+03 0.2374519803D+00 0.7733490000D+02 0.4830339599D+00 0.2624700000D+02 0.3398559718D+00 SP 6 1.00 0.000000000000 0.4917650000D+03 -0.2297391417D-02 0.3989400879D-02 0.1169840000D+03 -0.3071371894D-01 0.3031770668D-01 0.3741530000D+02 -0.1125280694D+00 0.1298800286D+00 0.1378340000D+02 0.4501632776D-01 0.3279510723D+00 0.5452150000D+01 0.5893533634D+00 0.4535271000D+00 0.2225880000D+01 0.4652062868D+00 0.2521540556D+00 SP 3 1.00 0.000000000000 0.3186490000D+01 -0.2518280280D+00 -0.1429931472D-01 0.1144270000D+01 0.6158925141D-01 0.3235723331D+00 0.4203770000D+00 0.1060184328D+01 0.7435077653D+00 SP 1 1.00 0.000000000000 0.1426570000D+00 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.7500000000D+00 0.1000000000D+01 **** 7 0 S 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 **** 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 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 802.7316616163 Hartrees. NAtoms= 8 NActive= 8 NUniq= 4 SFac= 4.00D+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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4160. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 7.15D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 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. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (AG) (BG) (BU) (AG) (BU) (AU) (BU) (BG) (AG) (BU) (AU) (AU) (BG) (AG) (BG) (BU) Virtual (AG) (BU) (AU) (BU) (BG) (AG) (BU) (AG) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (AG) (BG) (AG) (BU) (AU) (AU) (BG) (AG) (BU) (AU) (BG) (BU) (AG) (AG) (BG) (AU) (BG) (BU) (BU) (BG) (AU) (AG) (BU) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AG) (BU) (AU) (BG) (AU) (AG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=37730252. 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) = -2352.41087318 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.0098 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (AG) (BU) (BU) (AU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (BU) (AU) (BU) (BG) (AG) (BU) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (AG) (AU) (BU) (BG) (AG) (BU) (BG) (AU) (BU) (AG) (AU) (AG) (BG) (BU) (BG) (BU) (AU) (BG) (AG) (AU) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (AG) (BU) (AU) (BG) (AG) (BU) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.59017-101.59015-101.54079-101.54078 -56.17611 Alpha occ. eigenvalues -- -56.17610 -9.52459 -9.52454 -9.47373 -9.47372 Alpha occ. eigenvalues -- -7.28291 -7.28290 -7.28159 -7.28158 -7.27835 Alpha occ. eigenvalues -- -7.27832 -7.23362 -7.23362 -7.22866 -7.22866 Alpha occ. eigenvalues -- -7.22843 -7.22842 -4.26073 -4.26072 -2.81505 Alpha occ. eigenvalues -- -2.81504 -2.81391 -2.81389 -2.81220 -2.81219 Alpha occ. eigenvalues -- -0.90064 -0.87980 -0.83586 -0.83454 -0.77717 Alpha occ. eigenvalues -- -0.77645 -0.50673 -0.49879 -0.45557 -0.42881 Alpha occ. eigenvalues -- -0.42657 -0.40792 -0.40317 -0.39496 -0.38724 Alpha occ. eigenvalues -- -0.37131 -0.35604 -0.35202 -0.34912 -0.34899 Alpha occ. eigenvalues -- -0.32439 -0.32014 -0.31991 -0.31816 Alpha virt. eigenvalues -- -0.08557 -0.06922 -0.04519 0.00424 0.01247 Alpha virt. eigenvalues -- 0.01437 0.02454 0.03833 0.08156 0.11855 Alpha virt. eigenvalues -- 0.12679 0.14508 0.14955 0.16866 0.17880 Alpha virt. eigenvalues -- 0.19050 0.28906 0.32465 0.33262 0.33664 Alpha virt. eigenvalues -- 0.33944 0.36300 0.37580 0.38053 0.38459 Alpha virt. eigenvalues -- 0.42376 0.42750 0.45394 0.47344 0.48137 Alpha virt. eigenvalues -- 0.49249 0.51796 0.52257 0.52459 0.53114 Alpha virt. eigenvalues -- 0.53941 0.54239 0.56705 0.58862 0.60159 Alpha virt. eigenvalues -- 0.61044 0.61199 0.61899 0.63104 0.63998 Alpha virt. eigenvalues -- 0.64845 0.68328 0.74512 0.80224 0.80532 Alpha virt. eigenvalues -- 0.81987 0.84323 0.84538 0.84589 0.85282 Alpha virt. eigenvalues -- 0.85376 0.86098 0.88134 0.93511 0.93724 Alpha virt. eigenvalues -- 0.95146 0.96325 1.03241 1.03451 1.06732 Alpha virt. eigenvalues -- 1.11060 1.22722 1.22783 19.18516 19.29492 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Br 6.792821 -0.000001 -0.014812 0.000006 -0.014960 -0.014960 2 Br -0.000001 6.792821 0.000006 -0.014812 -0.014960 -0.014960 3 Cl -0.014812 0.000006 16.848297 -0.000001 -0.015347 -0.015347 4 Cl 0.000006 -0.014812 -0.000001 16.848297 -0.015347 -0.015347 5 Cl -0.014960 -0.014960 -0.015347 -0.015347 16.953844 -0.048605 6 Cl -0.014960 -0.014960 -0.015347 -0.015347 -0.048605 16.953844 7 Al 0.424537 -0.002070 0.401574 -0.003626 0.185893 0.185893 8 Al -0.002070 0.424537 -0.003626 0.401574 0.185893 0.185893 7 8 1 Br 0.424537 -0.002070 2 Br -0.002070 0.424537 3 Cl 0.401574 -0.003626 4 Cl -0.003626 0.401574 5 Cl 0.185893 0.185893 6 Cl 0.185893 0.185893 7 Al 11.255107 -0.035021 8 Al -0.035021 11.255107 Mulliken charges: 1 1 Br -0.170560 2 Br -0.170560 3 Cl -0.200745 4 Cl -0.200745 5 Cl -0.216409 6 Cl -0.216409 7 Al 0.587714 8 Al 0.587714 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br -0.170560 2 Br -0.170560 3 Cl -0.200745 4 Cl -0.200745 5 Cl -0.216409 6 Cl -0.216409 7 Al 0.587714 8 Al 0.587714 Electronic spatial extent (au): = 2785.0159 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -115.4025 YY= -117.4634 ZZ= -104.1100 XY= 0.5440 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.0772 YY= -5.1381 ZZ= 8.2153 XY= 0.5440 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1818.5980 YYYY= -2996.6739 ZZZZ= -533.0769 XXXY= 407.7559 XXXZ= 0.0000 YYYX= 399.1080 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -786.0858 XXZZ= -380.8292 YYZZ= -564.7689 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 113.6910 N-N= 8.027316616163D+02 E-N=-7.188481976148D+03 KE= 2.329529277214D+03 Symmetry AG KE= 1.006744554238D+03 Symmetry BG KE= 1.576732631217D+02 Symmetry AU KE= 4.362731148679D+02 Symmetry BU KE= 7.288383449862D+02 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 695 LenP2D= 4160. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.011828007 0.009451597 0.000000000 2 35 0.011828007 -0.009451597 0.000000000 3 17 -0.001752502 -0.013592272 0.000000000 4 17 0.001752502 0.013592272 0.000000000 5 17 0.000000000 0.000000000 -0.009235267 6 17 0.000000000 0.000000000 0.009235267 7 13 -0.000963222 -0.001692764 0.000000000 8 13 0.000963222 0.001692764 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.013592272 RMS 0.006494478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.015137065 RMS 0.006002902 Search for a local minimum. Step number 1 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.09997 0.09997 0.10657 0.12681 Eigenvalues --- 0.12681 0.12948 0.12948 0.12987 0.12987 Eigenvalues --- 0.13320 0.13892 0.16321 0.17212 0.17974 Eigenvalues --- 0.22872 0.22872 0.25000 RFO step: Lambda=-8.44715002D-03 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05536919 RMS(Int)= 0.00011064 Iteration 2 RMS(Cart)= 0.00017349 RMS(Int)= 0.00000740 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000740 ClnCor: largest displacement from symmetrization is 9.74D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.41240 -0.01514 0.00000 -0.13962 -0.13962 4.27278 R2 4.41240 -0.01514 0.00000 -0.13962 -0.13962 4.27278 R3 4.03247 -0.01371 0.00000 -0.05780 -0.05780 3.97468 R4 4.03247 -0.01371 0.00000 -0.05780 -0.05780 3.97468 R5 4.45931 -0.00885 0.00000 -0.06543 -0.06543 4.39388 R6 4.45931 -0.00885 0.00000 -0.06543 -0.06543 4.39388 R7 4.45931 -0.00885 0.00000 -0.06543 -0.06543 4.39388 R8 4.45931 -0.00885 0.00000 -0.06543 -0.06543 4.39388 A1 1.61135 -0.00416 0.00000 -0.01715 -0.01714 1.59421 A2 1.61135 -0.00416 0.00000 -0.01715 -0.01714 1.59421 A3 2.12737 0.00022 0.00000 -0.00184 -0.00186 2.12550 A4 1.93222 -0.00082 0.00000 -0.00234 -0.00235 1.92987 A5 1.93222 -0.00082 0.00000 -0.00234 -0.00235 1.92987 A6 1.92515 -0.00083 0.00000 -0.00258 -0.00259 1.92257 A7 1.92515 -0.00083 0.00000 -0.00258 -0.00259 1.92257 A8 1.53024 0.00416 0.00000 0.01715 0.01714 1.54738 A9 2.12737 0.00022 0.00000 -0.00184 -0.00186 2.12550 A10 1.93222 -0.00082 0.00000 -0.00234 -0.00235 1.92987 A11 1.93222 -0.00082 0.00000 -0.00234 -0.00235 1.92987 A12 1.92515 -0.00083 0.00000 -0.00258 -0.00259 1.92257 A13 1.92515 -0.00083 0.00000 -0.00258 -0.00259 1.92257 A14 1.53024 0.00416 0.00000 0.01715 0.01714 1.54738 D1 -1.94229 -0.00066 0.00000 -0.00393 -0.00393 -1.94621 D2 1.93400 0.00062 0.00000 0.00351 0.00351 1.93750 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -1.94229 -0.00066 0.00000 -0.00393 -0.00393 -1.94621 D5 1.93400 0.00062 0.00000 0.00351 0.00351 1.93750 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 1.94229 0.00066 0.00000 0.00393 0.00393 1.94621 D8 -1.93400 -0.00062 0.00000 -0.00351 -0.00351 -1.93750 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 1.94229 0.00066 0.00000 0.00393 0.00393 1.94621 D11 -1.93400 -0.00062 0.00000 -0.00351 -0.00351 -1.93750 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.015137 0.000450 NO RMS Force 0.006003 0.000300 NO Maximum Displacement 0.177467 0.001800 NO RMS Displacement 0.055291 0.001200 NO Predicted change in Energy=-4.494440D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 3.305210 -0.805759 0.000000 2 35 0 -3.305210 0.805759 0.000000 3 17 0 1.806466 2.701324 0.000000 4 17 0 -1.806466 -2.701324 0.000000 5 17 0 0.000000 0.000000 1.624765 6 17 0 0.000000 0.000000 -1.624765 7 13 0 1.545678 0.614247 0.000000 8 13 0 -1.545678 -0.614247 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 6.804017 0.000000 3 Cl 3.813904 5.451825 0.000000 4 Cl 5.451825 3.813904 6.499376 0.000000 5 Cl 3.770083 3.770083 3.633226 3.633226 0.000000 6 Cl 3.770083 3.770083 3.633226 3.633226 3.249530 7 Al 2.261055 4.854667 2.103308 4.714857 2.325141 8 Al 4.854667 2.261055 4.714857 2.103308 2.325141 6 7 8 6 Cl 0.000000 7 Al 2.325141 0.000000 8 Al 2.325141 3.326511 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 3.402009 0.000000 2 35 0 0.000000 -3.402009 0.000000 3 17 0 -3.052320 1.115263 0.000000 4 17 0 3.052320 -1.115263 0.000000 5 17 0 0.000000 0.000000 1.624765 6 17 0 0.000000 0.000000 -1.624765 7 13 0 -0.962860 1.356215 0.000000 8 13 0 0.962860 -1.356215 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6183726 0.2229691 0.1861702 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 817.0304916048 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= 4 SFac= 4.00D+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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4213. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 6.25D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 Initial guess from the checkpoint file: "H:\Year 3\3rdYearLab\project\ns_isomer2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000261 Ang= 0.03 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (AG) (BU) (BU) (AU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) 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 symmetry-blocked form, NReq=37730252. 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) = -2352.41562363 A.U. after 11 cycles NFock= 11 Conv=0.62D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4213. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.002473161 -0.001879597 0.000000000 2 35 -0.002473161 0.001879597 0.000000000 3 17 -0.000654818 -0.003459560 0.000000000 4 17 0.000654818 0.003459560 0.000000000 5 17 0.000000000 0.000000000 -0.003390112 6 17 0.000000000 0.000000000 0.003390112 7 13 -0.008415001 0.002314334 0.000000000 8 13 0.008415001 -0.002314333 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.008415001 RMS 0.003023629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003776721 RMS 0.001968649 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.75D-03 DEPred=-4.49D-03 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 2.53D-01 DXNew= 5.0454D-01 7.5976D-01 Trust test= 1.06D+00 RLast= 2.53D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.09714 0.09997 0.10502 0.12681 Eigenvalues --- 0.13177 0.13177 0.13219 0.13219 0.13350 Eigenvalues --- 0.13785 0.13887 0.16193 0.17032 0.17905 Eigenvalues --- 0.21213 0.22872 0.24883 RFO step: Lambda=-9.70103920D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.08233. Iteration 1 RMS(Cart)= 0.02169101 RMS(Int)= 0.00006087 Iteration 2 RMS(Cart)= 0.00009583 RMS(Int)= 0.00001127 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001127 ClnCor: largest displacement from symmetrization is 2.03D-08 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.27278 0.00311 -0.01149 0.03101 0.01952 4.29229 R2 4.27278 0.00311 -0.01149 0.03101 0.01952 4.29229 R3 3.97468 -0.00352 -0.00476 -0.01820 -0.02296 3.95172 R4 3.97468 -0.00352 -0.00476 -0.01820 -0.02296 3.95172 R5 4.39388 -0.00378 -0.00539 -0.03335 -0.03873 4.35515 R6 4.39388 -0.00378 -0.00539 -0.03335 -0.03873 4.35515 R7 4.39388 -0.00378 -0.00539 -0.03335 -0.03873 4.35515 R8 4.39388 -0.00378 -0.00539 -0.03335 -0.03873 4.35515 A1 1.59421 -0.00258 -0.00141 -0.01235 -0.01375 1.58045 A2 1.59421 -0.00258 -0.00141 -0.01235 -0.01375 1.58045 A3 2.12550 0.00016 -0.00015 -0.00123 -0.00140 2.12410 A4 1.92987 -0.00034 -0.00019 0.00010 -0.00012 1.92975 A5 1.92987 -0.00034 -0.00019 0.00010 -0.00012 1.92975 A6 1.92257 -0.00070 -0.00021 -0.00376 -0.00397 1.91860 A7 1.92257 -0.00070 -0.00021 -0.00376 -0.00397 1.91860 A8 1.54738 0.00258 0.00141 0.01235 0.01375 1.56114 A9 2.12550 0.00016 -0.00015 -0.00123 -0.00140 2.12410 A10 1.92987 -0.00034 -0.00019 0.00010 -0.00012 1.92975 A11 1.92987 -0.00034 -0.00019 0.00010 -0.00012 1.92975 A12 1.92257 -0.00070 -0.00021 -0.00376 -0.00397 1.91860 A13 1.92257 -0.00070 -0.00021 -0.00376 -0.00397 1.91860 A14 1.54738 0.00258 0.00141 0.01235 0.01375 1.56114 D1 -1.94621 -0.00061 -0.00032 -0.00499 -0.00532 -1.95153 D2 1.93750 0.00015 0.00029 0.00028 0.00055 1.93805 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -1.94621 -0.00061 -0.00032 -0.00499 -0.00532 -1.95153 D5 1.93750 0.00015 0.00029 0.00028 0.00055 1.93805 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 1.94621 0.00061 0.00032 0.00499 0.00532 1.95153 D8 -1.93750 -0.00015 -0.00029 -0.00028 -0.00055 -1.93805 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 1.94621 0.00061 0.00032 0.00499 0.00532 1.95153 D11 -1.93750 -0.00015 -0.00029 -0.00028 -0.00055 -1.93805 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003777 0.000450 NO RMS Force 0.001969 0.000300 NO Maximum Displacement 0.056271 0.001800 NO RMS Displacement 0.021634 0.001200 NO Predicted change in Energy=-5.268628D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 3.294387 -0.815739 0.000000 2 35 0 -3.294387 0.815739 0.000000 3 17 0 1.776689 2.680088 0.000000 4 17 0 -1.776689 -2.680088 0.000000 5 17 0 0.000000 0.000000 1.621742 6 17 0 0.000000 0.000000 -1.621742 7 13 0 1.521806 0.604521 0.000000 8 13 0 -1.521806 -0.604521 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 6.787757 0.000000 3 Cl 3.811065 5.402925 0.000000 4 Cl 5.402925 3.811065 6.431017 0.000000 5 Cl 3.761444 3.761444 3.601325 3.601325 0.000000 6 Cl 3.761444 3.761444 3.601325 3.601325 3.243485 7 Al 2.271383 4.820821 2.091158 4.654967 2.304644 8 Al 4.820821 2.271383 4.654967 2.091158 2.304644 6 7 8 6 Cl 0.000000 7 Al 2.304644 0.000000 8 Al 2.304644 3.274958 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 3.393879 0.000000 2 35 0 0.000000 -3.393879 0.000000 3 17 0 -3.028558 1.080429 0.000000 4 17 0 3.028558 -1.080429 0.000000 5 17 0 0.000000 0.000000 1.621742 6 17 0 0.000000 0.000000 -1.621742 7 13 0 -0.952574 1.331893 0.000000 8 13 0 0.952574 -1.331893 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6240472 0.2252255 0.1881641 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 822.6984768918 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= 4 SFac= 4.00D+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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4225. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.82D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 Initial guess from the checkpoint file: "H:\Year 3\3rdYearLab\project\ns_isomer2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001199 Ang= -0.14 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (AG) (BU) (BU) (AU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) 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 symmetry-blocked form, NReq=37730252. 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) = -2352.41624887 A.U. after 10 cycles NFock= 10 Conv=0.50D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4225. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000603151 -0.000411928 0.000000000 2 35 -0.000603151 0.000411928 0.000000000 3 17 0.000130982 0.000707231 0.000000000 4 17 -0.000130982 -0.000707231 0.000000000 5 17 0.000000000 0.000000000 -0.000122487 6 17 0.000000000 0.000000000 0.000122487 7 13 -0.002727883 -0.001084810 0.000000000 8 13 0.002727883 0.001084810 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.002727883 RMS 0.000898330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001374316 RMS 0.000623722 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -6.25D-04 DEPred=-5.27D-04 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 9.36D-02 DXNew= 8.4853D-01 2.8071D-01 Trust test= 1.19D+00 RLast= 9.36D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.08228 0.09997 0.10307 0.12681 Eigenvalues --- 0.13261 0.13349 0.13349 0.13371 0.13415 Eigenvalues --- 0.13415 0.13876 0.16017 0.16884 0.17852 Eigenvalues --- 0.21911 0.22872 0.25456 RFO step: Lambda=-4.95981654D-05 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.23820. Iteration 1 RMS(Cart)= 0.00760742 RMS(Int)= 0.00001679 Iteration 2 RMS(Cart)= 0.00001738 RMS(Int)= 0.00000452 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000452 ClnCor: largest displacement from symmetrization is 3.06D-11 for atom 5. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29229 0.00073 0.00465 0.00077 0.00542 4.29772 R2 4.29229 0.00073 0.00465 0.00077 0.00542 4.29772 R3 3.95172 0.00072 -0.00547 0.00642 0.00095 3.95267 R4 3.95172 0.00072 -0.00547 0.00642 0.00095 3.95267 R5 4.35515 -0.00080 -0.00923 -0.00212 -0.01135 4.34380 R6 4.35515 -0.00080 -0.00923 -0.00212 -0.01135 4.34380 R7 4.35515 -0.00080 -0.00923 -0.00212 -0.01135 4.34380 R8 4.35515 -0.00080 -0.00923 -0.00212 -0.01135 4.34380 A1 1.58045 -0.00137 -0.00328 -0.00520 -0.00847 1.57198 A2 1.58045 -0.00137 -0.00328 -0.00520 -0.00847 1.57198 A3 2.12410 -0.00008 -0.00033 -0.00167 -0.00201 2.12209 A4 1.92975 -0.00023 -0.00003 -0.00074 -0.00078 1.92897 A5 1.92975 -0.00023 -0.00003 -0.00074 -0.00078 1.92897 A6 1.91860 -0.00022 -0.00095 -0.00005 -0.00100 1.91760 A7 1.91860 -0.00022 -0.00095 -0.00005 -0.00100 1.91760 A8 1.56114 0.00137 0.00328 0.00520 0.00847 1.56961 A9 2.12410 -0.00008 -0.00033 -0.00167 -0.00201 2.12209 A10 1.92975 -0.00023 -0.00003 -0.00074 -0.00078 1.92897 A11 1.92975 -0.00023 -0.00003 -0.00074 -0.00078 1.92897 A12 1.91860 -0.00022 -0.00095 -0.00005 -0.00100 1.91760 A13 1.91860 -0.00022 -0.00095 -0.00005 -0.00100 1.91760 A14 1.56114 0.00137 0.00328 0.00520 0.00847 1.56961 D1 -1.95153 -0.00027 -0.00127 -0.00118 -0.00245 -1.95399 D2 1.93805 0.00026 0.00013 0.00194 0.00206 1.94012 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -1.95153 -0.00027 -0.00127 -0.00118 -0.00245 -1.95399 D5 1.93805 0.00026 0.00013 0.00194 0.00206 1.94012 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 1.95153 0.00027 0.00127 0.00118 0.00245 1.95399 D8 -1.93805 -0.00026 -0.00013 -0.00194 -0.00206 -1.94012 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 1.95153 0.00027 0.00127 0.00118 0.00245 1.95399 D11 -1.93805 -0.00026 -0.00013 -0.00194 -0.00206 -1.94012 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.001374 0.000450 NO RMS Force 0.000624 0.000300 NO Maximum Displacement 0.019604 0.001800 NO RMS Displacement 0.007599 0.001200 NO Predicted change in Energy=-5.085815D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 3.288048 -0.819328 0.000000 2 35 0 -3.288048 0.819328 0.000000 3 17 0 1.767924 2.676360 0.000000 4 17 0 -1.767924 -2.676360 0.000000 5 17 0 0.000000 0.000000 1.624420 6 17 0 0.000000 0.000000 -1.624420 7 13 0 1.511432 0.600483 0.000000 8 13 0 -1.511432 -0.600483 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 6.777185 0.000000 3 Cl 3.811904 5.386225 0.000000 4 Cl 5.386225 3.811904 6.415125 0.000000 5 Cl 3.757832 3.757832 3.595441 3.595441 0.000000 6 Cl 3.757832 3.757832 3.595441 3.595441 3.248841 7 Al 2.274254 4.804467 2.091663 4.635933 2.298640 8 Al 4.804467 2.274254 4.635933 2.091663 2.298640 6 7 8 6 Cl 0.000000 7 Al 2.298640 0.000000 8 Al 2.298640 3.252695 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 3.388593 0.000000 2 35 0 0.000000 -3.388593 0.000000 3 17 0 -3.024415 1.068350 0.000000 4 17 0 3.024415 -1.068350 0.000000 5 17 0 0.000000 0.000000 1.624420 6 17 0 0.000000 0.000000 -1.624420 7 13 0 -0.948115 1.321395 0.000000 8 13 0 0.948115 -1.321395 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6243293 0.2261940 0.1889513 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 824.0038877487 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= 4 SFac= 4.00D+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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.66D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 Initial guess from the checkpoint file: "H:\Year 3\3rdYearLab\project\ns_isomer2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000489 Ang= -0.06 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=37730252. 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) = -2352.41630889 A.U. after 8 cycles NFock= 8 Conv=0.27D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000091718 -0.000032455 0.000000000 2 35 -0.000091718 0.000032455 0.000000000 3 17 0.000122417 0.000651794 0.000000000 4 17 -0.000122417 -0.000651794 0.000000000 5 17 0.000000000 0.000000000 0.000383469 6 17 0.000000000 0.000000000 -0.000383469 7 13 -0.000524606 -0.000707587 0.000000000 8 13 0.000524606 0.000707587 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000707587 RMS 0.000338160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000659628 RMS 0.000239469 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.00D-05 DEPred=-5.09D-05 R= 1.18D+00 TightC=F SS= 1.41D+00 RLast= 3.03D-02 DXNew= 8.4853D-01 9.0905D-02 Trust test= 1.18D+00 RLast= 3.03D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00230 0.08126 0.09997 0.10191 0.12681 Eigenvalues --- 0.12857 0.13380 0.13464 0.13464 0.13531 Eigenvalues --- 0.13531 0.13864 0.15749 0.16789 0.17814 Eigenvalues --- 0.21503 0.22872 0.23223 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.67968137D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.25588 -0.25588 Iteration 1 RMS(Cart)= 0.00215234 RMS(Int)= 0.00000251 Iteration 2 RMS(Cart)= 0.00000181 RMS(Int)= 0.00000110 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000110 ClnCor: largest displacement from symmetrization is 2.94D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29772 0.00009 0.00139 -0.00008 0.00131 4.29903 R2 4.29772 0.00009 0.00139 -0.00008 0.00131 4.29903 R3 3.95267 0.00066 0.00024 0.00274 0.00299 3.95566 R4 3.95267 0.00066 0.00024 0.00274 0.00299 3.95566 R5 4.34380 0.00002 -0.00290 0.00155 -0.00135 4.34245 R6 4.34380 0.00002 -0.00290 0.00155 -0.00135 4.34245 R7 4.34380 0.00002 -0.00290 0.00155 -0.00135 4.34245 R8 4.34380 0.00002 -0.00290 0.00155 -0.00135 4.34245 A1 1.57198 -0.00048 -0.00217 -0.00121 -0.00338 1.56860 A2 1.57198 -0.00048 -0.00217 -0.00121 -0.00338 1.56860 A3 2.12209 -0.00006 -0.00051 -0.00057 -0.00108 2.12101 A4 1.92897 -0.00008 -0.00020 -0.00015 -0.00035 1.92862 A5 1.92897 -0.00008 -0.00020 -0.00015 -0.00035 1.92862 A6 1.91760 -0.00005 -0.00026 0.00008 -0.00018 1.91742 A7 1.91760 -0.00005 -0.00026 0.00008 -0.00018 1.91742 A8 1.56961 0.00048 0.00217 0.00121 0.00338 1.57299 A9 2.12209 -0.00006 -0.00051 -0.00057 -0.00108 2.12101 A10 1.92897 -0.00008 -0.00020 -0.00015 -0.00035 1.92862 A11 1.92897 -0.00008 -0.00020 -0.00015 -0.00035 1.92862 A12 1.91760 -0.00005 -0.00026 0.00008 -0.00018 1.91742 A13 1.91760 -0.00005 -0.00026 0.00008 -0.00018 1.91742 A14 1.56961 0.00048 0.00217 0.00121 0.00338 1.57299 D1 -1.95399 -0.00010 -0.00063 -0.00031 -0.00093 -1.95492 D2 1.94012 0.00012 0.00053 0.00056 0.00109 1.94121 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -1.95399 -0.00010 -0.00063 -0.00031 -0.00093 -1.95492 D5 1.94012 0.00012 0.00053 0.00056 0.00109 1.94121 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 1.95399 0.00010 0.00063 0.00031 0.00093 1.95492 D8 -1.94012 -0.00012 -0.00053 -0.00056 -0.00109 -1.94121 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 1.95399 0.00010 0.00063 0.00031 0.00093 1.95492 D11 -1.94012 -0.00012 -0.00053 -0.00056 -0.00109 -1.94121 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000660 0.000450 NO RMS Force 0.000239 0.000300 YES Maximum Displacement 0.005715 0.001800 NO RMS Displacement 0.002152 0.001200 NO Predicted change in Energy=-5.861654D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 3.286183 -0.820185 0.000000 2 35 0 -3.286183 0.820185 0.000000 3 17 0 1.766439 2.676566 0.000000 4 17 0 -1.766439 -2.676566 0.000000 5 17 0 0.000000 0.000000 1.626658 6 17 0 0.000000 0.000000 -1.626658 7 13 0 1.508408 0.599287 0.000000 8 13 0 -1.508408 -0.599287 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 6.773980 0.000000 3 Cl 3.812727 5.382857 0.000000 4 Cl 5.382857 3.812727 6.413833 0.000000 5 Cl 3.757355 3.757355 3.595877 3.595877 0.000000 6 Cl 3.757355 3.757355 3.595877 3.595877 3.253317 7 Al 2.274947 4.799677 2.093244 4.632044 2.297924 8 Al 4.799677 2.274947 4.632044 2.093244 2.297924 6 7 8 6 Cl 0.000000 7 Al 2.297924 0.000000 8 Al 2.297924 3.246191 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 3.386990 0.000000 2 35 0 0.000000 -3.386990 0.000000 3 17 0 -3.024660 1.065715 0.000000 4 17 0 3.024660 -1.065715 0.000000 5 17 0 0.000000 0.000000 1.626658 6 17 0 0.000000 0.000000 -1.626658 7 13 0 -0.946722 1.318391 0.000000 8 13 0 0.946722 -1.318391 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6238011 0.2264211 0.1891333 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 45 symmetry adapted cartesian basis functions of AG symmetry. There are 20 symmetry adapted cartesian basis functions of BG symmetry. There are 23 symmetry adapted cartesian basis functions of AU symmetry. There are 42 symmetry adapted cartesian basis functions of BU symmetry. There are 42 symmetry adapted basis functions of AG symmetry. There are 20 symmetry adapted basis functions of BG symmetry. There are 22 symmetry adapted basis functions of AU symmetry. There are 40 symmetry adapted basis functions of BU symmetry. 124 basis functions, 336 primitive gaussians, 130 cartesian basis functions 54 alpha electrons 54 beta electrons nuclear repulsion energy 824.0246033281 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= 4 SFac= 4.00D+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. 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 124 RedAO= T EigKep= 5.62D-03 NBF= 42 20 22 40 NBsUse= 124 1.00D-06 EigRej= -1.00D+00 NBFU= 42 20 22 40 Initial guess from the checkpoint file: "H:\Year 3\3rdYearLab\project\ns_isomer2_opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000125 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (BG) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (AU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) (BU) Keep R1 ints in memory in symmetry-blocked form, NReq=37730252. 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) = -2352.41631572 A.U. after 7 cycles NFock= 7 Conv=0.41D-08 -V/T= 2.0097 4 Symmetry operations used in ECPInt. ECPInt: NShTT= 741 NPrTT= 6757 LenC2= 702 LenP2D= 4231. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000048665 0.000056515 0.000000000 2 35 0.000048665 -0.000056515 0.000000000 3 17 0.000026162 0.000159548 0.000000000 4 17 -0.000026162 -0.000159548 0.000000000 5 17 0.000000000 0.000000000 0.000170596 6 17 0.000000000 0.000000000 -0.000170596 7 13 0.000052492 -0.000190145 0.000000000 8 13 -0.000052492 0.000190145 0.000000000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000190145 RMS 0.000091157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000159261 RMS 0.000059637 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -6.83D-06 DEPred=-5.86D-06 R= 1.17D+00 TightC=F SS= 1.41D+00 RLast= 9.24D-03 DXNew= 8.4853D-01 2.7735D-02 Trust test= 1.17D+00 RLast= 9.24D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00230 0.08279 0.09997 0.10175 0.12681 Eigenvalues --- 0.12897 0.13382 0.13510 0.13510 0.13577 Eigenvalues --- 0.13577 0.13857 0.14900 0.16750 0.17798 Eigenvalues --- 0.19371 0.21849 0.22872 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.06336142D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.38945 -0.48905 0.09961 Iteration 1 RMS(Cart)= 0.00043319 RMS(Int)= 0.00000028 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000027 ClnCor: largest displacement from symmetrization is 9.84D-09 for atom 6. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.29903 -0.00007 -0.00003 -0.00050 -0.00053 4.29850 R2 4.29903 -0.00007 -0.00003 -0.00050 -0.00053 4.29850 R3 3.95566 0.00016 0.00107 -0.00013 0.00094 3.95660 R4 3.95566 0.00016 0.00107 -0.00013 0.00094 3.95660 R5 4.34245 0.00007 0.00060 0.00002 0.00062 4.34307 R6 4.34245 0.00007 0.00060 0.00002 0.00062 4.34307 R7 4.34245 0.00007 0.00060 0.00002 0.00062 4.34307 R8 4.34245 0.00007 0.00060 0.00002 0.00062 4.34307 A1 1.56860 -0.00009 -0.00047 -0.00017 -0.00064 1.56796 A2 1.56860 -0.00009 -0.00047 -0.00017 -0.00064 1.56796 A3 2.12101 -0.00002 -0.00022 -0.00004 -0.00026 2.12075 A4 1.92862 -0.00001 -0.00006 0.00003 -0.00003 1.92860 A5 1.92862 -0.00001 -0.00006 0.00003 -0.00003 1.92860 A6 1.91742 -0.00001 0.00003 -0.00007 -0.00004 1.91738 A7 1.91742 -0.00001 0.00003 -0.00007 -0.00004 1.91738 A8 1.57299 0.00009 0.00047 0.00017 0.00064 1.57363 A9 2.12101 -0.00002 -0.00022 -0.00004 -0.00026 2.12075 A10 1.92862 -0.00001 -0.00006 0.00003 -0.00003 1.92860 A11 1.92862 -0.00001 -0.00006 0.00003 -0.00003 1.92860 A12 1.91742 -0.00001 0.00003 -0.00007 -0.00004 1.91738 A13 1.91742 -0.00001 0.00003 -0.00007 -0.00004 1.91738 A14 1.57299 0.00009 0.00047 0.00017 0.00064 1.57363 D1 -1.95492 -0.00002 -0.00012 -0.00010 -0.00022 -1.95514 D2 1.94121 0.00002 0.00022 -0.00001 0.00021 1.94141 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 -1.95492 -0.00002 -0.00012 -0.00010 -0.00022 -1.95514 D5 1.94121 0.00002 0.00022 -0.00001 0.00021 1.94141 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 1.95492 0.00002 0.00012 0.00010 0.00022 1.95514 D8 -1.94121 -0.00002 -0.00022 0.00001 -0.00021 -1.94141 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 1.95492 0.00002 0.00012 0.00010 0.00022 1.95514 D11 -1.94121 -0.00002 -0.00022 0.00001 -0.00021 -1.94141 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000159 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.001424 0.001800 YES RMS Displacement 0.000433 0.001200 YES Predicted change in Energy=-3.904642D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,7) 2.2749 -DE/DX = -0.0001 ! ! R2 R(2,8) 2.2749 -DE/DX = -0.0001 ! ! R3 R(3,7) 2.0932 -DE/DX = 0.0002 ! ! R4 R(4,8) 2.0932 -DE/DX = 0.0002 ! ! R5 R(5,7) 2.2979 -DE/DX = 0.0001 ! ! R6 R(5,8) 2.2979 -DE/DX = 0.0001 ! ! R7 R(6,7) 2.2979 -DE/DX = 0.0001 ! ! R8 R(6,8) 2.2979 -DE/DX = 0.0001 ! ! A1 A(7,5,8) 89.8744 -DE/DX = -0.0001 ! ! A2 A(7,6,8) 89.8744 -DE/DX = -0.0001 ! ! A3 A(1,7,3) 121.525 -DE/DX = 0.0 ! ! A4 A(1,7,5) 110.5021 -DE/DX = 0.0 ! ! A5 A(1,7,6) 110.5021 -DE/DX = 0.0 ! ! A6 A(3,7,5) 109.8599 -DE/DX = 0.0 ! ! A7 A(3,7,6) 109.8599 -DE/DX = 0.0 ! ! A8 A(5,7,6) 90.1256 -DE/DX = 0.0001 ! ! A9 A(2,8,4) 121.525 -DE/DX = 0.0 ! ! A10 A(2,8,5) 110.5021 -DE/DX = 0.0 ! ! A11 A(2,8,6) 110.5021 -DE/DX = 0.0 ! ! A12 A(4,8,5) 109.8599 -DE/DX = 0.0 ! ! A13 A(4,8,6) 109.8599 -DE/DX = 0.0 ! ! A14 A(5,8,6) 90.1256 -DE/DX = 0.0001 ! ! D1 D(8,5,7,1) -112.0086 -DE/DX = 0.0 ! ! D2 D(8,5,7,3) 111.2229 -DE/DX = 0.0 ! ! D3 D(8,5,7,6) 0.0 -DE/DX = 0.0 ! ! D4 D(7,5,8,2) -112.0086 -DE/DX = 0.0 ! ! D5 D(7,5,8,4) 111.2229 -DE/DX = 0.0 ! ! D6 D(7,5,8,6) 0.0 -DE/DX = 0.0 ! ! D7 D(8,6,7,1) 112.0086 -DE/DX = 0.0 ! ! D8 D(8,6,7,3) -111.2229 -DE/DX = 0.0 ! ! D9 D(8,6,7,5) 0.0 -DE/DX = 0.0 ! ! D10 D(7,6,8,2) 112.0086 -DE/DX = 0.0 ! ! D11 D(7,6,8,4) -111.2229 -DE/DX = 0.0 ! ! D12 D(7,6,8,5) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 3.286183 -0.820185 0.000000 2 35 0 -3.286183 0.820185 0.000000 3 17 0 1.766439 2.676566 0.000000 4 17 0 -1.766439 -2.676566 0.000000 5 17 0 0.000000 0.000000 1.626658 6 17 0 0.000000 0.000000 -1.626658 7 13 0 1.508408 0.599287 0.000000 8 13 0 -1.508408 -0.599287 0.000000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Br 0.000000 2 Br 6.773980 0.000000 3 Cl 3.812727 5.382857 0.000000 4 Cl 5.382857 3.812727 6.413833 0.000000 5 Cl 3.757355 3.757355 3.595877 3.595877 0.000000 6 Cl 3.757355 3.757355 3.595877 3.595877 3.253317 7 Al 2.274947 4.799677 2.093244 4.632044 2.297924 8 Al 4.799677 2.274947 4.632044 2.093244 2.297924 6 7 8 6 Cl 0.000000 7 Al 2.297924 0.000000 8 Al 2.297924 3.246191 0.000000 Stoichiometry Al2Br2Cl4 Framework group C2H[C2(Cl.Cl),SGH(Al2Br2Cl2)] Deg. of freedom 6 Full point group C2H NOp 4 Largest Abelian subgroup C2H NOp 4 Largest concise Abelian subgroup C2H NOp 4 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 35 0 0.000000 3.386990 0.000000 2 35 0 0.000000 -3.386990 0.000000 3 17 0 -3.024660 1.065715 0.000000 4 17 0 3.024660 -1.065715 0.000000 5 17 0 0.000000 0.000000 1.626658 6 17 0 0.000000 0.000000 -1.626658 7 13 0 -0.946722 1.318391 0.000000 8 13 0 0.946722 -1.318391 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6238011 0.2264211 0.1891333 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (AG) (BU) (BU) (BG) (AU) (AG) (BU) (BG) (BU) (AG) (BG) (AU) (BU) (AG) (AG) (BU) (BG) (AU) (AG) (BU) (AG) (BU) (AG) (AU) (BU) (AG) (BU) (AG) (BU) (AG) (BG) (BU) (AG) (AU) (BU) (BG) (AG) (BU) (AU) (AG) (BU) (BG) (AU) (BG) (AG) (BU) Virtual (AG) (BU) (AU) (BU) (AG) (BG) (BU) (AG) (AG) (BG) (BU) (AU) (BU) (AG) (AG) (BU) (AG) (BU) (BG) (AG) (AU) (AG) (BU) (BG) (AU) (AG) (BU) (BG) (AU) (BU) (AG) (AG) (AU) (BG) (BU) (BU) (AU) (BG) (BG) (AG) (AU) (BU) (BU) (AG) (BU) (AG) (BU) (AG) (AU) (BG) (AU) (AG) (AG) (BU) (AU) (BG) (BU) (AG) (BG) (AU) (AG) (BU) (BU) (AG) (AU) (BG) (AG) (BU) (BU) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -101.59177-101.59175-101.53727-101.53726 -56.16343 Alpha occ. eigenvalues -- -56.16341 -9.52751 -9.52745 -9.47105 -9.47103 Alpha occ. eigenvalues -- -7.28548 -7.28547 -7.28459 -7.28458 -7.28117 Alpha occ. eigenvalues -- -7.28114 -7.23066 -7.23066 -7.22600 -7.22600 Alpha occ. eigenvalues -- -7.22579 -7.22578 -4.25128 -4.25126 -2.80527 Alpha occ. eigenvalues -- -2.80526 -2.80447 -2.80444 -2.80276 -2.80275 Alpha occ. eigenvalues -- -0.91067 -0.88772 -0.83738 -0.83564 -0.78025 Alpha occ. eigenvalues -- -0.77924 -0.51128 -0.50841 -0.46394 -0.43352 Alpha occ. eigenvalues -- -0.43003 -0.41225 -0.40897 -0.40138 -0.38859 Alpha occ. eigenvalues -- -0.37177 -0.35672 -0.35278 -0.34937 -0.34831 Alpha occ. eigenvalues -- -0.32580 -0.32049 -0.32034 -0.31842 Alpha virt. eigenvalues -- -0.06382 -0.04760 -0.03208 0.01402 0.01993 Alpha virt. eigenvalues -- 0.02805 0.03053 0.05050 0.08437 0.11550 Alpha virt. eigenvalues -- 0.13240 0.14618 0.15191 0.16973 0.18327 Alpha virt. eigenvalues -- 0.19601 0.27903 0.32935 0.33025 0.33241 Alpha virt. eigenvalues -- 0.33674 0.35199 0.37265 0.37423 0.37834 Alpha virt. eigenvalues -- 0.41245 0.43360 0.44136 0.47419 0.47868 Alpha virt. eigenvalues -- 0.49364 0.52525 0.53268 0.53315 0.53586 Alpha virt. eigenvalues -- 0.54356 0.55205 0.55379 0.58850 0.61787 Alpha virt. eigenvalues -- 0.61934 0.63484 0.63955 0.64564 0.64669 Alpha virt. eigenvalues -- 0.67067 0.68872 0.74332 0.79843 0.80543 Alpha virt. eigenvalues -- 0.81861 0.84461 0.84677 0.84803 0.85494 Alpha virt. eigenvalues -- 0.85647 0.86739 0.89823 0.95104 0.95477 Alpha virt. eigenvalues -- 0.96910 0.98008 1.05168 1.06565 1.09216 Alpha virt. eigenvalues -- 1.14482 1.25551 1.25874 19.29811 19.40980 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Br 6.756772 -0.000003 -0.017307 0.000002 -0.018021 -0.018021 2 Br -0.000003 6.756772 0.000002 -0.017307 -0.018021 -0.018021 3 Cl -0.017307 0.000002 16.822471 -0.000003 -0.018518 -0.018518 4 Cl 0.000002 -0.017307 -0.000003 16.822471 -0.018518 -0.018518 5 Cl -0.018021 -0.018021 -0.018518 -0.018518 16.883931 -0.050154 6 Cl -0.018021 -0.018021 -0.018518 -0.018518 -0.050154 16.883931 7 Al 0.448286 -0.001683 0.420079 -0.004645 0.199187 0.199187 8 Al -0.001683 0.448286 -0.004645 0.420079 0.199187 0.199187 7 8 1 Br 0.448286 -0.001683 2 Br -0.001683 0.448286 3 Cl 0.420079 -0.004645 4 Cl -0.004645 0.420079 5 Cl 0.199187 0.199187 6 Cl 0.199187 0.199187 7 Al 11.291170 -0.044240 8 Al -0.044240 11.291170 Mulliken charges: 1 1 Br -0.150025 2 Br -0.150025 3 Cl -0.183561 4 Cl -0.183561 5 Cl -0.159073 6 Cl -0.159073 7 Al 0.492659 8 Al 0.492659 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Br -0.150025 2 Br -0.150025 3 Cl -0.183561 4 Cl -0.183561 5 Cl -0.159073 6 Cl -0.159073 7 Al 0.492659 8 Al 0.492659 Electronic spatial extent (au): = 2636.7200 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -114.8340 YY= -116.6875 ZZ= -102.9079 XY= 0.8378 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.3575 YY= -5.2110 ZZ= 8.5686 XY= 0.8378 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1718.9767 YYYY= -2782.5456 ZZZZ= -521.1240 XXXY= 371.1790 XXXZ= 0.0000 YYYX= 363.4685 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -735.8242 XXZZ= -363.9798 YYZZ= -530.6492 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 103.7908 N-N= 8.240246033281D+02 E-N=-7.231479492515D+03 KE= 2.329926324054D+03 Symmetry AG KE= 1.006872740547D+03 Symmetry BG KE= 1.577375342711D+02 Symmetry AU KE= 4.362815601120D+02 Symmetry BU KE= 7.290344891233D+02 1|1| IMPERIAL COLLEGE-CHWS-286|FOpt|RB3LYP|Gen|Al2Br2Cl4|NS3012|17-Oct -2014|0||# opt b3lyp/gen geom=connectivity gfinput pseudo=read||Isomer 2 Optimisation||0,1|Br,3.2861831901,-0.820184597,0.|Br,-3.2861831901, 0.820184597,0.|Cl,1.7664393617,2.6765659203,0.|Cl,-1.7664393617,-2.676 5659203,0.|Cl,0.,0.,1.6266584012|Cl,0.,0.,-1.6266584012|Al,1.508407696 8,0.5992867378,0.|Al,-1.5084076968,-0.5992867378,0.||Version=EM64W-G09 RevD.01|State=1-AG|HF=-2352.4163157|RMSD=4.114e-009|RMSF=9.116e-005|Di pole=0.,0.,0.|Quadrupole=-4.0861747,-2.2843615,6.3705363,-0.2260727,0. ,0.|PG=C02H [C2(Cl1.Cl1),SGH(Al2Br2Cl2)]||@ EDUCATION DOESN'T COST ... IT PAYS! -- POSTMARK, UNIV. OF MISSISSIPPI, DEC 78 Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Oct 17 17:11:47 2014.