Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1628. 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 02-May-2019 ****************************************** %chk=\\icnas1.cc.ic.ac.uk\mof17\labs\comp labs\2\3rdyearlabs\project\BR_BRIDGE_s ym_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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al 0. 1.72429 0. Al 0. -1.72429 0. Cl 0. 2.75989 -1.83516 Cl 0. -2.75989 -1.83516 Br -1.78746 0. 0. Br 1.78746 0. 0. Cl 0. -2.75989 1.83516 Cl 0. 2.75989 1.83516 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.1072 estimate D2E/DX2 ! ! R2 R(1,5) 2.4836 estimate D2E/DX2 ! ! R3 R(1,6) 2.4836 estimate D2E/DX2 ! ! R4 R(1,8) 2.1072 estimate D2E/DX2 ! ! R5 R(2,4) 2.1072 estimate D2E/DX2 ! ! R6 R(2,5) 2.4836 estimate D2E/DX2 ! ! R7 R(2,6) 2.4836 estimate D2E/DX2 ! ! R8 R(2,7) 2.1072 estimate D2E/DX2 ! ! A1 A(3,1,5) 109.9505 estimate D2E/DX2 ! ! A2 A(3,1,6) 109.9505 estimate D2E/DX2 ! ! A3 A(3,1,8) 121.1267 estimate D2E/DX2 ! ! A4 A(5,1,6) 92.0611 estimate D2E/DX2 ! ! A5 A(5,1,8) 109.9505 estimate D2E/DX2 ! ! A6 A(6,1,8) 109.9505 estimate D2E/DX2 ! ! A7 A(4,2,5) 109.9505 estimate D2E/DX2 ! ! A8 A(4,2,6) 109.9505 estimate D2E/DX2 ! ! A9 A(4,2,7) 121.1267 estimate D2E/DX2 ! ! A10 A(5,2,6) 92.0611 estimate D2E/DX2 ! ! A11 A(5,2,7) 109.9505 estimate D2E/DX2 ! ! A12 A(6,2,7) 109.9505 estimate D2E/DX2 ! ! A13 A(1,5,2) 87.9389 estimate D2E/DX2 ! ! A14 A(1,6,2) 87.9389 estimate D2E/DX2 ! ! D1 D(3,1,5,2) 112.1042 estimate D2E/DX2 ! ! D2 D(6,1,5,2) 0.0 estimate D2E/DX2 ! ! D3 D(8,1,5,2) -112.1042 estimate D2E/DX2 ! ! D4 D(3,1,6,2) -112.1042 estimate D2E/DX2 ! ! D5 D(5,1,6,2) 0.0 estimate D2E/DX2 ! ! D6 D(8,1,6,2) 112.1042 estimate D2E/DX2 ! ! D7 D(4,2,5,1) -112.1042 estimate D2E/DX2 ! ! D8 D(6,2,5,1) 0.0 estimate D2E/DX2 ! ! D9 D(7,2,5,1) 112.1042 estimate D2E/DX2 ! ! D10 D(4,2,6,1) 112.1042 estimate D2E/DX2 ! ! D11 D(5,2,6,1) 0.0 estimate D2E/DX2 ! ! D12 D(7,2,6,1) -112.1042 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.724286 0.000000 2 13 0 0.000000 -1.724286 0.000000 3 17 0 0.000000 2.759893 -1.835162 4 17 0 0.000000 -2.759893 -1.835162 5 35 0 -1.787458 0.000000 0.000000 6 35 0 1.787458 0.000000 0.000000 7 17 0 0.000000 -2.759893 1.835162 8 17 0 0.000000 2.759893 1.835162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.448572 0.000000 3 Cl 2.107202 4.845171 0.000000 4 Cl 4.845171 2.107202 5.519786 0.000000 5 Br 2.483580 2.483580 3.765612 3.765612 0.000000 6 Br 2.483580 2.483580 3.765612 3.765612 3.574916 7 Cl 4.845171 2.107202 6.628674 3.670324 3.765612 8 Cl 2.107202 4.845171 3.670324 6.628674 3.765612 6 7 8 6 Br 0.000000 7 Cl 3.765612 0.000000 8 Cl 3.765612 5.519786 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.724286 0.000000 0.000000 2 13 0 -1.724286 0.000000 0.000000 3 17 0 2.759893 1.835162 0.000000 4 17 0 -2.759893 1.835162 0.000000 5 35 0 0.000000 0.000000 1.787458 6 35 0 0.000000 0.000000 -1.787458 7 17 0 -2.759893 -1.835162 0.000000 8 17 0 2.759893 -1.835162 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5181439 0.2978164 0.2920992 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 7 D and up 1 94.8130000 -10.00000000 0.00000000 2 165.6440000 66.27291700 0.00000000 2 30.8317000 -28.96859500 0.00000000 2 10.5841000 -12.86633700 0.00000000 2 3.7704000 -1.71021700 0.00000000 S - D 0 128.8391000 3.00000000 0.00000000 1 120.3786000 12.85285100 0.00000000 2 63.5622000 275.67239800 0.00000000 2 18.0695000 115.67771200 0.00000000 2 3.8142000 35.06060900 0.00000000 P - D 0 216.5263000 5.00000000 0.00000000 1 46.5723000 7.47948600 0.00000000 2 147.4685000 613.03200000 0.00000000 2 48.9869000 280.80068500 0.00000000 2 13.2096000 107.87882400 0.00000000 2 3.1831000 15.34395600 0.00000000 4 17 7 D and up 1 94.8130000 -10.00000000 0.00000000 2 165.6440000 66.27291700 0.00000000 2 30.8317000 -28.96859500 0.00000000 2 10.5841000 -12.86633700 0.00000000 2 3.7704000 -1.71021700 0.00000000 S - D 0 128.8391000 3.00000000 0.00000000 1 120.3786000 12.85285100 0.00000000 2 63.5622000 275.67239800 0.00000000 2 18.0695000 115.67771200 0.00000000 2 3.8142000 35.06060900 0.00000000 P - D 0 216.5263000 5.00000000 0.00000000 1 46.5723000 7.47948600 0.00000000 2 147.4685000 613.03200000 0.00000000 2 48.9869000 280.80068500 0.00000000 2 13.2096000 107.87882400 0.00000000 2 3.1831000 15.34395600 0.00000000 5 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 6 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 7 17 7 D and up 1 94.8130000 -10.00000000 0.00000000 2 165.6440000 66.27291700 0.00000000 2 30.8317000 -28.96859500 0.00000000 2 10.5841000 -12.86633700 0.00000000 2 3.7704000 -1.71021700 0.00000000 S - D 0 128.8391000 3.00000000 0.00000000 1 120.3786000 12.85285100 0.00000000 2 63.5622000 275.67239800 0.00000000 2 18.0695000 115.67771200 0.00000000 2 3.8142000 35.06060900 0.00000000 P - D 0 216.5263000 5.00000000 0.00000000 1 46.5723000 7.47948600 0.00000000 2 147.4685000 613.03200000 0.00000000 2 48.9869000 280.80068500 0.00000000 2 13.2096000 107.87882400 0.00000000 2 3.1831000 15.34395600 0.00000000 8 17 7 D and up 1 94.8130000 -10.00000000 0.00000000 2 165.6440000 66.27291700 0.00000000 2 30.8317000 -28.96859500 0.00000000 2 10.5841000 -12.86633700 0.00000000 2 3.7704000 -1.71021700 0.00000000 S - D 0 128.8391000 3.00000000 0.00000000 1 120.3786000 12.85285100 0.00000000 2 63.5622000 275.67239800 0.00000000 2 18.0695000 115.67771200 0.00000000 2 3.8142000 35.06060900 0.00000000 P - D 0 216.5263000 5.00000000 0.00000000 1 46.5723000 7.47948600 0.00000000 2 147.4685000 613.03200000 0.00000000 2 48.9869000 280.80068500 0.00000000 2 13.2096000 107.87882400 0.00000000 2 3.1831000 15.34395600 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 4 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 5 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 6 0 S 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 **** 7 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 8 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** There are 20 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of B1G symmetry. There are 8 symmetry adapted cartesian basis functions of B2G symmetry. There are 5 symmetry adapted cartesian basis functions of B3G symmetry. There are 3 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 12 symmetry adapted cartesian basis functions of B2U symmetry. There are 18 symmetry adapted cartesian basis functions of B3U symmetry. There are 19 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of B1G symmetry. There are 8 symmetry adapted basis functions of B2G symmetry. There are 5 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 12 symmetry adapted basis functions of B2U symmetry. There are 17 symmetry adapted basis functions of B3U symmetry. 84 basis functions, 176 primitive gaussians, 86 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 328.3446394054 Hartrees. Warning! Br atom 5 may be hypervalent but has no d functions. Warning! Br atom 6 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 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. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2208. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 1.10D-02 NBF= 19 10 8 5 3 10 12 17 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 19 10 8 5 3 10 12 17 ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+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) (B3U) (AG) (B3U) (B3U) (AG) (B1G) (B2U) (B1U) (B2G) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (AG) (B2U) (B2G) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B3U) (AU) (B1U) (B1G) (B2G) (B2U) (B3G) Virtual (AG) (B3U) (B1U) (B3U) (AG) (B2U) (B2G) (B1G) (AG) (B2G) (B1U) (B3U) (B2U) (AG) (B1G) (B3U) (AG) (B3G) (AU) (AG) (B1U) (B2G) (B2U) (B3U) (B1G) (B3U) (B3G) (AG) (B1U) (B2U) (B2G) (B3U) (AU) (B3G) (B1G) (B2U) (AG) (B3U) (B1G) (B2U) (B1U) (B2G) (AG) (B3U) (B2U) (AG) (B1G) (B3U) (B1U) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=7334675. 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) = -571.432830856 A.U. after 11 cycles NFock= 11 Conv=0.10D-07 -V/T= 2.1100 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B3U) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (AG) (B1U) (B2U) (B1G) (B3U) (AG) (B2G) (AG) (B2U) (B3U) (B1G) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (B3U) (B1U) (B3U) (AG) (B2U) (B2G) (B1G) (AG) (B2G) (B3U) (B1U) (B2U) (AG) (B1G) (B3U) (AG) (B3G) (AU) (AG) (B2G) (B1U) (B3U) (B2U) (B1G) (B3U) (B3G) (AG) (B1U) (B2U) (B2G) (B3U) (AU) (B3G) (B1G) (AG) (B2U) (B3U) (B1G) (B2U) (B1U) (AG) (B2G) (B3U) (B2U) (AG) (B1G) (B3U) (B1U) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -56.16742 -56.16741 -4.25843 -4.25842 -2.81206 Alpha occ. eigenvalues -- -2.81205 -2.81151 -2.81151 -2.80994 -2.80993 Alpha occ. eigenvalues -- -0.86078 -0.84228 -0.83334 -0.83272 -0.83077 Alpha occ. eigenvalues -- -0.83063 -0.49734 -0.48959 -0.43883 -0.42903 Alpha occ. eigenvalues -- -0.42057 -0.40779 -0.40654 -0.38835 -0.37749 Alpha occ. eigenvalues -- -0.37537 -0.36303 -0.36206 -0.35983 -0.35344 Alpha occ. eigenvalues -- -0.35218 -0.34687 -0.34347 -0.34017 Alpha virt. eigenvalues -- -0.07821 -0.07193 -0.03380 0.01391 0.01404 Alpha virt. eigenvalues -- 0.02457 0.02622 0.04418 0.09163 0.11480 Alpha virt. eigenvalues -- 0.14301 0.14547 0.16914 0.17980 0.19299 Alpha virt. eigenvalues -- 0.21626 0.33100 0.36666 0.37956 0.43345 Alpha virt. eigenvalues -- 0.44402 0.44641 0.45157 0.47220 0.48042 Alpha virt. eigenvalues -- 0.48246 0.51754 0.52532 0.56400 0.59032 Alpha virt. eigenvalues -- 0.60481 0.64122 0.68809 0.70573 0.71754 Alpha virt. eigenvalues -- 0.72301 0.72803 0.73482 0.76527 0.77227 Alpha virt. eigenvalues -- 0.79418 0.80563 0.80798 0.90253 7.97093 Alpha virt. eigenvalues -- 8.22216 9.28481 9.31279 19.00905 19.75570 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.338550 -0.047255 0.429174 -0.003336 0.211874 0.211874 2 Al -0.047255 11.338550 -0.003336 0.429174 0.211874 0.211874 3 Cl 0.429174 -0.003336 6.775574 0.000006 -0.014881 -0.014881 4 Cl -0.003336 0.429174 0.000006 6.775574 -0.014881 -0.014881 5 Br 0.211874 0.211874 -0.014881 -0.014881 6.794827 -0.046804 6 Br 0.211874 0.211874 -0.014881 -0.014881 -0.046804 6.794827 7 Cl -0.003336 0.429174 0.000000 -0.011140 -0.014881 -0.014881 8 Cl 0.429174 -0.003336 -0.011140 0.000000 -0.014881 -0.014881 7 8 1 Al -0.003336 0.429174 2 Al 0.429174 -0.003336 3 Cl 0.000000 -0.011140 4 Cl -0.011140 0.000000 5 Br -0.014881 -0.014881 6 Br -0.014881 -0.014881 7 Cl 6.775574 0.000006 8 Cl 0.000006 6.775574 Mulliken charges: 1 1 Al 0.433281 2 Al 0.433281 3 Cl -0.160517 4 Cl -0.160517 5 Br -0.112248 6 Br -0.112248 7 Cl -0.160517 8 Cl -0.160517 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.433281 2 Al 0.433281 3 Cl -0.160517 4 Cl -0.160517 5 Br -0.112248 6 Br -0.112248 7 Cl -0.160517 8 Cl -0.160517 Electronic spatial extent (au): = 1781.1378 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= -116.7614 YY= -114.9619 ZZ= -100.4753 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.0285 YY= -4.2291 ZZ= 10.2576 XY= 0.0000 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= -2916.9278 YYYY= -1126.9657 ZZZZ= -701.8705 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -722.6902 XXZZ= -556.9702 YYZZ= -306.9161 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.283446394054D+02 E-N=-1.983474574833D+03 KE= 5.148244086594D+02 Symmetry AG KE= 2.069751264894D+02 Symmetry B1G KE= 2.453911599434D+01 Symmetry B2G KE= 2.275629636028D+01 Symmetry B3G KE= 3.080761269484D+00 Symmetry AU KE= 1.734910264933D+00 Symmetry B1U KE= 2.374248207509D+01 Symmetry B2U KE= 2.580081116250D+01 Symmetry B3U KE= 2.061949050434D+02 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2208. 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 13 0.000000000 0.000000830 0.000000000 2 13 0.000000000 -0.000000830 0.000000000 3 17 0.000000000 0.000007595 0.000046108 4 17 0.000000000 -0.000007595 0.000046108 5 35 -0.000003897 0.000000000 0.000000000 6 35 0.000003897 0.000000000 0.000000000 7 17 0.000000000 -0.000007595 -0.000046108 8 17 0.000000000 0.000007595 -0.000046108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000046108 RMS 0.000019112 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000056272 RMS 0.000023660 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.07339 0.07339 0.08715 0.08823 Eigenvalues --- 0.09744 0.14000 0.14000 0.14000 0.14000 Eigenvalues --- 0.15936 0.16372 0.17304 0.24729 0.24729 Eigenvalues --- 0.24729 0.24729 0.25000 RFO step: Lambda=-1.00671528D-07 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00024885 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 5.05D-12 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98204 -0.00004 0.00000 -0.00015 -0.00015 3.98189 R2 4.69329 0.00001 0.00000 0.00009 0.00009 4.69338 R3 4.69329 0.00001 0.00000 0.00009 0.00009 4.69338 R4 3.98204 -0.00004 0.00000 -0.00015 -0.00015 3.98189 R5 3.98204 -0.00004 0.00000 -0.00015 -0.00015 3.98189 R6 4.69329 0.00001 0.00000 0.00009 0.00009 4.69338 R7 4.69329 0.00001 0.00000 0.00009 0.00009 4.69338 R8 3.98204 -0.00004 0.00000 -0.00015 -0.00015 3.98189 A1 1.91900 0.00002 0.00000 0.00011 0.00011 1.91910 A2 1.91900 0.00002 0.00000 0.00011 0.00011 1.91910 A3 2.11406 -0.00006 0.00000 -0.00033 -0.00033 2.11373 A4 1.60677 -0.00001 0.00000 0.00000 0.00000 1.60677 A5 1.91900 0.00002 0.00000 0.00011 0.00011 1.91910 A6 1.91900 0.00002 0.00000 0.00011 0.00011 1.91910 A7 1.91900 0.00002 0.00000 0.00011 0.00011 1.91910 A8 1.91900 0.00002 0.00000 0.00011 0.00011 1.91910 A9 2.11406 -0.00006 0.00000 -0.00033 -0.00033 2.11373 A10 1.60677 -0.00001 0.00000 0.00000 0.00000 1.60677 A11 1.91900 0.00002 0.00000 0.00011 0.00011 1.91910 A12 1.91900 0.00002 0.00000 0.00011 0.00011 1.91910 A13 1.53482 0.00001 0.00000 0.00000 0.00000 1.53482 A14 1.53482 0.00001 0.00000 0.00000 0.00000 1.53482 D1 1.95659 0.00002 0.00000 0.00013 0.00013 1.95672 D2 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D3 -1.95659 -0.00002 0.00000 -0.00013 -0.00013 -1.95672 D4 -1.95659 -0.00002 0.00000 -0.00013 -0.00013 -1.95672 D5 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D6 1.95659 0.00002 0.00000 0.00013 0.00013 1.95672 D7 -1.95659 -0.00002 0.00000 -0.00013 -0.00013 -1.95672 D8 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D9 1.95659 0.00002 0.00000 0.00013 0.00013 1.95672 D10 1.95659 0.00002 0.00000 0.00013 0.00013 1.95672 D11 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D12 -1.95659 -0.00002 0.00000 -0.00013 -0.00013 -1.95672 Item Value Threshold Converged? Maximum Force 0.000056 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.000566 0.001800 YES RMS Displacement 0.000249 0.001200 YES Predicted change in Energy=-5.033675D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.1072 -DE/DX = 0.0 ! ! R2 R(1,5) 2.4836 -DE/DX = 0.0 ! ! R3 R(1,6) 2.4836 -DE/DX = 0.0 ! ! R4 R(1,8) 2.1072 -DE/DX = 0.0 ! ! R5 R(2,4) 2.1072 -DE/DX = 0.0 ! ! R6 R(2,5) 2.4836 -DE/DX = 0.0 ! ! R7 R(2,6) 2.4836 -DE/DX = 0.0 ! ! R8 R(2,7) 2.1072 -DE/DX = 0.0 ! ! A1 A(3,1,5) 109.9505 -DE/DX = 0.0 ! ! A2 A(3,1,6) 109.9505 -DE/DX = 0.0 ! ! A3 A(3,1,8) 121.1267 -DE/DX = -0.0001 ! ! A4 A(5,1,6) 92.0611 -DE/DX = 0.0 ! ! A5 A(5,1,8) 109.9505 -DE/DX = 0.0 ! ! A6 A(6,1,8) 109.9505 -DE/DX = 0.0 ! ! A7 A(4,2,5) 109.9505 -DE/DX = 0.0 ! ! A8 A(4,2,6) 109.9505 -DE/DX = 0.0 ! ! A9 A(4,2,7) 121.1267 -DE/DX = -0.0001 ! ! A10 A(5,2,6) 92.0611 -DE/DX = 0.0 ! ! A11 A(5,2,7) 109.9505 -DE/DX = 0.0 ! ! A12 A(6,2,7) 109.9505 -DE/DX = 0.0 ! ! A13 A(1,5,2) 87.9389 -DE/DX = 0.0 ! ! A14 A(1,6,2) 87.9389 -DE/DX = 0.0 ! ! D1 D(3,1,5,2) 112.1042 -DE/DX = 0.0 ! ! D2 D(6,1,5,2) 0.0 -DE/DX = 0.0 ! ! D3 D(8,1,5,2) -112.1042 -DE/DX = 0.0 ! ! D4 D(3,1,6,2) -112.1042 -DE/DX = 0.0 ! ! D5 D(5,1,6,2) 0.0 -DE/DX = 0.0 ! ! D6 D(8,1,6,2) 112.1042 -DE/DX = 0.0 ! ! D7 D(4,2,5,1) -112.1042 -DE/DX = 0.0 ! ! D8 D(6,2,5,1) 0.0 -DE/DX = 0.0 ! ! D9 D(7,2,5,1) 112.1042 -DE/DX = 0.0 ! ! D10 D(4,2,6,1) 112.1042 -DE/DX = 0.0 ! ! D11 D(5,2,6,1) 0.0 -DE/DX = 0.0 ! ! D12 D(7,2,6,1) -112.1042 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 0.000000 1.724286 0.000000 2 13 0 0.000000 -1.724286 0.000000 3 17 0 0.000000 2.759893 -1.835162 4 17 0 0.000000 -2.759893 -1.835162 5 35 0 -1.787458 0.000000 0.000000 6 35 0 1.787458 0.000000 0.000000 7 17 0 0.000000 -2.759893 1.835162 8 17 0 0.000000 2.759893 1.835162 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.448572 0.000000 3 Cl 2.107202 4.845171 0.000000 4 Cl 4.845171 2.107202 5.519786 0.000000 5 Br 2.483580 2.483580 3.765612 3.765612 0.000000 6 Br 2.483580 2.483580 3.765612 3.765612 3.574916 7 Cl 4.845171 2.107202 6.628674 3.670324 3.765612 8 Cl 2.107202 4.845171 3.670324 6.628674 3.765612 6 7 8 6 Br 0.000000 7 Cl 3.765612 0.000000 8 Cl 3.765612 5.519786 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 1.724286 0.000000 0.000000 2 13 0 -1.724286 0.000000 0.000000 3 17 0 2.759893 1.835162 0.000000 4 17 0 -2.759893 1.835162 0.000000 5 35 0 0.000000 0.000000 1.787458 6 35 0 0.000000 0.000000 -1.787458 7 17 0 -2.759893 -1.835162 0.000000 8 17 0 2.759893 -1.835162 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5181439 0.2978164 0.2920992 1|1| IMPERIAL COLLEGE-SKCH-135-028|FOpt|RB3LYP|Gen|Al2Br2Cl4|MOF17|02- May-2019|0||# opt b3lyp/gen geom=connectivity gfinput pseudo=read||Tit le Card Required||0,1|Al,0.,1.724286,0.|Al,0.,-1.724286,0.|Cl,0.,2.759 893,-1.83516188|Cl,0.,-2.759893,-1.83516188|Br,-1.787458,0.,0.|Br,1.78 7458,0.,0.|Cl,0.,-2.759893,1.83516188|Cl,0.,2.759893,1.83516188||Versi on=EM64W-G09RevD.01|State=1-AG|HF=-571.4328309|RMSD=9.988e-009|RMSF=1. 911e-005|Dipole=0.,0.,0.|Quadrupole=7.6262705,-4.4820717,-3.1441988,0. ,0.,0.|PG=D02H [C2(Al1.Al1),C2"(Br1.Br1),SG"(Cl4)]||@ ... IT CAN BE VERY DIFFICULT, IN THESE COMPLEX TIMES, TO UNDERSTAND JUST HOW SCIENTISTS DO WHAT THEY DO. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 02 17:15:20 2019.